# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_l1270a
_database_code_depnum_ccdc_archive 'CCDC 2427530'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-06-05 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         'C34 H40 N4 [+ solvent]'
_chemical_formula_sum            'C34 H40 N4 [+ solvent]'
_chemical_formula_weight         504.70

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'

_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                   8.9749(8)
_cell_length_b                   15.2114(12)
_cell_length_c                   23.800(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.267(4)
_cell_angle_gamma                90
_cell_volume                     3229.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13125
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      24.23

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.0100165 0.0403002 0.0325619 0.0289559 -0.0490845 0.0269399
0.1077942 0.0169300 0.0005955

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38413
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.592
_diffrn_reflns_theta_max         24.202
_diffrn_reflns_theta_full        24.202
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5202
_reflns_number_gt                3093
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_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)+(0.0477P)²+1.0599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         5202
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.0383(2) 0.17297(13) 0.60573(8) 0.0204(5) Uani 1 1 d . . . . .
N2 N 0.1902(2) 0.25650(13) 0.55477(8) 0.0203(5) Uani 1 1 d . . . . .
N3 N -0.1884(2) 0.05509(12) 0.69176(8) 0.0184(5) Uani 1 1 d . . . . .
N4 N 0.4201(2) 0.40095(13) 0.48621(8) 0.0201(5) Uani 1 1 d . . . . .
C1 C -0.1228(3) 0.08108(16) 0.65014(11) 0.0219(6) Uani 1 1 d . . . . .
H1 H -0.134984 0.047878 0.616143 0.026 Uiso 1 1 calc R U . . .
C2 C -0.0287(3) 0.16043(16) 0.65235(10) 0.0194(6) Uani 1 1 d . . . . .
C3 C -0.0161(3) 0.21777(16) 0.69905(10) 0.0190(6) Uani 1 1 d . . . . .
H3 H -0.066766 0.205519 0.731192 0.023 Uiso 1 1 calc R U . . .
C4 C 0.0699(3) 0.29103(16) 0.69722(10) 0.0207(6) Uani 1 1 d . . . . .
H4 H 0.080211 0.330764 0.728195 0.025 Uiso 1 1 calc R U . . .
C5 C 0.1439(3) 0.30761(15) 0.64894(10) 0.0170(6) Uani 1 1 d . . . . .
C6 C 0.1244(3) 0.24658(16) 0.60386(10) 0.0161(6) Uani 1 1 d . . . . .
C7 C 0.2345(3) 0.38169(16) 0.64194(10) 0.0217(6) Uani 1 1 d . . . . .
H7 H 0.250274 0.424306 0.671168 0.026 Uiso 1 1 calc R U . . .
C8 C 0.2995(3) 0.39210(16) 0.59328(10) 0.0209(6) Uani 1 1 d . . . . .
H8 H 0.360731 0.441757 0.588131 0.025 Uiso 1 1 calc R U . . .
C9 C 0.2740(3) 0.32757(16) 0.55053(10) 0.0185(6) Uani 1 1 d . . . . .
C10 C 0.3417(3) 0.33532(17) 0.49686(10) 0.0214(6) Uani 1 1 d . . . . .
H10 H 0.325772 0.289677 0.469616 0.026 Uiso 1 1 calc R U . . .
C11 C -0.2814(3) -0.02140(16) 0.68285(10) 0.0178(6) Uani 1 1 d . . . . .
C12 C -0.2187(3) -0.10533(17) 0.67876(11) 0.0261(7) Uani 1 1 d . . . . .
C13 C -0.3172(3) -0.17574(17) 0.66748(11) 0.0296(7) Uani 1 1 d . . . . .
H13 H -0.277969 -0.233348 0.664494 0.035 Uiso 1 1 calc R U . . .
C14 C -0.4690(3) -0.16349(18) 0.66066(11) 0.0281(7) Uani 1 1 d . . . . .
H14 H -0.533778 -0.211894 0.651169 0.034 Uiso 1 1 calc R U . . .
C15 C -0.5286(3) -0.08063(18) 0.66754(11) 0.0289(7) Uani 1 1 d . . . . .
H15 H -0.634361 -0.073301 0.663988 0.035 Uiso 1 1 calc R U . . .
C16 C -0.4369(3) -0.00836(16) 0.67951(10) 0.0213(6) Uani 1 1 d . . . . .
C17 C -0.0503(3) -0.12139(18) 0.68794(14) 0.0443(9) Uani 1 1 d . . . . .
H17 H -0.000953 -0.064472 0.699963 0.053 Uiso 1 1 calc R U . . .
C18 C 0.0122(4) -0.1508(3) 0.63446(17) 0.0758(12) Uani 1 1 d . . . . .
H18A H -0.037086 -0.205480 0.620878 0.114 Uiso 1 1 calc R U . . .
H18B H 0.120269 -0.160798 0.642413 0.114 Uiso 1 1 calc R U . . .
H18C H -0.006284 -0.105177 0.605465 0.114 Uiso 1 1 calc R U . . .
C19 C -0.0116(4) -0.1882(2) 0.73569(16) 0.0709(12) Uani 1 1 d . . . . .
H19A H -0.056309 -0.169281 0.769466 0.106 Uiso 1 1 calc R U . . .
H19B H 0.097512 -0.191834 0.744348 0.106 Uiso 1 1 calc R U . . .
H19C H -0.051292 -0.246030 0.723720 0.106 Uiso 1 1 calc R U . . .
C20 C -0.4973(3) 0.08335(17) 0.68749(11) 0.0261(7) Uani 1 1 d . . . . .
H20 H -0.422103 0.114814 0.714380 0.031 Uiso 1 1 calc R U . . .
C21 C -0.5143(3) 0.13616(18) 0.63230(11) 0.0363(8) Uani 1 1 d . . . . .
H21A H -0.418016 0.137778 0.616462 0.055 Uiso 1 1 calc R U . . .
H21B H -0.545914 0.196251 0.639942 0.055 Uiso 1 1 calc R U . . .
H21C H -0.589808 0.108211 0.605205 0.055 Uiso 1 1 calc R U . . .
C22 C -0.6458(3) 0.0826(2) 0.71414(13) 0.0420(8) Uani 1 1 d . . . . .
H22A H -0.724623 0.056632 0.687505 0.063 Uiso 1 1 calc R U . . .
H22B H -0.673561 0.142955 0.722940 0.063 Uiso 1 1 calc R U . . .
H22C H -0.633854 0.047716 0.748959 0.063 Uiso 1 1 calc R U . . .
C23 C 0.4827(3) 0.40187(15) 0.43292(10) 0.0189(6) Uani 1 1 d . . . . .
C24 C 0.6309(3) 0.37468(16) 0.43192(11) 0.0225(6) Uani 1 1 d . . . . .
C25 C 0.6891(3) 0.37293(16) 0.38000(11) 0.0267(7) Uani 1 1 d . . . . .
H25 H 0.788854 0.353050 0.378256 0.032 Uiso 1 1 calc R U . . .
C26 C 0.6043(3) 0.39961(17) 0.33101(12) 0.0277(7) Uani 1 1 d . . . . .
H26 H 0.643908 0.395575 0.295672 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4615(3) 0.43222(17) 0.33377(11) 0.0272(7) Uani 1 1 d . . . . .
H27 H 0.405374 0.452902 0.300213 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3976(3) 0.43550(17) 0.38479(10) 0.0222(6) Uani 1 1 d . . . . .
C29 C 0.7259(3) 0.34900(18) 0.48657(12) 0.0310(7) Uani 1 1 d . . . . .
H29 H 0.677144 0.375233 0.518480 0.037 Uiso 1 1 calc R U . . .
C30 C 0.7262(4) 0.2499(2) 0.49463(15) 0.0595(10) Uani 1 1 d . . . . .
H30A H 0.622694 0.228694 0.492889 0.089 Uiso 1 1 calc R U . . .
H30B H 0.779845 0.235234 0.531512 0.089 Uiso 1 1 calc R U . . .
H30C H 0.776180 0.221976 0.464670 0.089 Uiso 1 1 calc R U . . .
C31 C 0.8837(3) 0.3863(2) 0.48985(12) 0.0408(8) Uani 1 1 d . . . . .
H31A H 0.939797 0.355830 0.462592 0.061 Uiso 1 1 calc R U . . .
H31B H 0.934220 0.377846 0.528083 0.061 Uiso 1 1 calc R U . . .
H31C H 0.878704 0.449188 0.480973 0.061 Uiso 1 1 calc R U . . .
C32 C 0.2461(3) 0.47773(18) 0.38750(11) 0.0289(7) Uani 1 1 d . . . . .
H32 H 0.230629 0.484006 0.428284 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1194(3) 0.4217(2) 0.35961(13) 0.0479(9) Uani 1 1 d . . . . .
H33A H 0.132494 0.413530 0.319592 0.072 Uiso 1 1 calc R U . . .
H33B H 0.023478 0.450969 0.362843 0.072 Uiso 1 1 calc R U . . .
H33C H 0.120365 0.364277 0.378336 0.072 Uiso 1 1 calc R U . . .
C34 C 0.2406(3) 0.5703(2) 0.36145(13) 0.0445(8) Uani 1 1 d . . . . .
H34A H 0.327473 0.604219 0.377822 0.067 Uiso 1 1 calc R U . . .
H34B H 0.148260 0.599893 0.369443 0.067 Uiso 1 1 calc R U . . .
H34C H 0.242542 0.565695 0.320459 0.067 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 1.332(3) . ?
N1 C6 1.364(3) . ?
N2 C9 1.327(3) . ?
N2 C6 1.373(3) . ?
N3 C1 1.270(3) . ?
N3 C11 1.434(3) . ?
N4 C10 1.263(3) . ?
N4 C23 1.442(3) . ?
C1 C2 1.471(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.407(3) . ?
C3 C4 1.359(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(3) . ?
C4 H4 0.9500 . ?
C5 C7 1.410(3) . ?
C5 C6 1.415(3) . ?
C7 C8 1.361(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.478(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(3) . ?
C11 C16 1.403(3) . ?
C12 C13 1.396(3) . ?
C12 C17 1.523(4) . ?
C13 C14 1.367(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C20 1.516(3) . ?
C17 C18 1.513(4) . ?
C17 C19 1.536(4) . ?
C17 H17 1.0000 . ?
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 1.533(3) . ?
C20 C22 1.537(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.395(3) . ?
C23 C28 1.402(3) . ?
C24 C25 1.394(3) . ?
C24 C29 1.526(4) . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(3) . ?
C27 H27 0.9500 . ?
C28 C32 1.512(3) . ?
C29 C30 1.519(4) . ?
C29 C31 1.519(3) . ?
C29 H29 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 1.515(4) . ?
C32 C34 1.537(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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 C6 117.0(2) . . ?
C9 N2 C6 117.0(2) . . ?
C1 N3 C11 116.7(2) . . ?
C10 N4 C23 117.6(2) . . ?
N3 C1 C2 122.8(2) . . ?
N3 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N1 C2 C3 124.4(2) . . ?
N1 C2 C1 113.4(2) . . ?
C3 C2 C1 122.2(2) . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C7 C5 C4 124.6(2) . . ?
C7 C5 C6 117.4(2) . . ?
C4 C5 C6 118.0(2) . . ?
N1 C6 N2 114.6(2) . . ?
N1 C6 C5 122.5(2) . . ?
N2 C6 C5 122.9(2) . . ?
C8 C7 C5 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C5 C7 H7 120.0 . . ?
C7 C8 C9 118.7(2) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N2 C9 C8 124.0(2) . . ?
N2 C9 C10 114.9(2) . . ?
C8 C9 C10 121.1(2) . . ?
N4 C10 C9 121.8(2) . . ?
N4 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C16 121.9(2) . . ?
C12 C11 N3 121.2(2) . . ?
C16 C11 N3 116.9(2) . . ?
C13 C12 C11 117.5(2) . . ?
C13 C12 C17 120.2(2) . . ?
C11 C12 C17 122.4(2) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 117.7(2) . . ?
C15 C16 C20 122.9(2) . . ?
C11 C16 C20 119.4(2) . . ?
C18 C17 C12 112.3(3) . . ?
C18 C17 C19 110.6(3) . . ?
C12 C17 C19 110.7(3) . . ?
C18 C17 H17 107.7 . . ?
C12 C17 H17 107.7 . . ?
C19 C17 H17 107.7 . . ?
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 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C21 112.2(2) . . ?
C16 C20 C22 112.5(2) . . ?
C21 C20 C22 110.4(2) . . ?
C16 C20 H20 107.1 . . ?
C21 C20 H20 107.1 . . ?
C22 C20 H20 107.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 122.0(2) . . ?
C24 C23 N4 118.4(2) . . ?
C28 C23 N4 119.5(2) . . ?
C25 C24 C23 118.1(2) . . ?
C25 C24 C29 121.5(2) . . ?
C23 C24 C29 120.4(2) . . ?
C26 C25 C24 121.1(2) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 121.6(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C23 117.2(2) . . ?
C27 C28 C32 120.5(2) . . ?
C23 C28 C32 122.2(2) . . ?
C30 C29 C31 112.0(3) . . ?
C30 C29 C24 110.8(2) . . ?
C31 C29 C24 112.3(2) . . ?
C30 C29 H29 107.1 . . ?
C31 C29 H29 107.1 . . ?
C24 C29 H29 107.1 . . ?
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 . . ?
C28 C32 C33 112.2(2) . . ?
C28 C32 C34 111.2(2) . . ?
C33 C32 C34 110.4(2) . . ?
C28 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C34 C32 H32 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C11 N3 C1 C2 177.6(2) . . . . ?
C6 N1 C2 C3 0.0(4) . . . . ?
C6 N1 C2 C1 178.3(2) . . . . ?
N3 C1 C2 N1 175.6(2) . . . . ?
N3 C1 C2 C3 -6.1(4) . . . . ?
N1 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C4 -178.2(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C7 179.2(2) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C2 N1 C6 N2 -179.7(2) . . . . ?
C2 N1 C6 C5 0.3(3) . . . . ?
C9 N2 C6 N1 179.3(2) . . . . ?
C9 N2 C6 C5 -0.6(3) . . . . ?
C7 C5 C6 N1 -179.5(2) . . . . ?
C4 C5 C6 N1 -0.4(3) . . . . ?
C7 C5 C6 N2 0.5(3) . . . . ?
C4 C5 C6 N2 179.5(2) . . . . ?
C4 C5 C7 C8 -179.1(2) . . . . ?
C6 C5 C7 C8 -0.2(3) . . . . ?
C5 C7 C8 C9 0.0(4) . . . . ?
C6 N2 C9 C8 0.4(3) . . . . ?
C6 N2 C9 C10 -179.8(2) . . . . ?
C7 C8 C9 N2 -0.1(4) . . . . ?
C7 C8 C9 C10 -179.9(2) . . . . ?
C23 N4 C10 C9 179.3(2) . . . . ?
N2 C9 C10 N4 177.6(2) . . . . ?
C8 C9 C10 N4 -2.6(4) . . . . ?
C1 N3 C11 C12 72.7(3) . . . . ?
C1 N3 C11 C16 -108.4(3) . . . . ?
C16 C11 C12 C13 4.1(4) . . . . ?
N3 C11 C12 C13 -177.1(2) . . . . ?
C16 C11 C12 C17 -174.0(2) . . . . ?
N3 C11 C12 C17 4.8(4) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C17 C12 C13 C14 178.1(3) . . . . ?
C12 C13 C14 C15 -3.1(4) . . . . ?
C13 C14 C15 C16 2.2(4) . . . . ?
C14 C15 C16 C11 1.8(4) . . . . ?
C14 C15 C16 C20 -179.9(2) . . . . ?
C12 C11 C16 C15 -4.9(4) . . . . ?
N3 C11 C16 C15 176.2(2) . . . . ?
C12 C11 C16 C20 176.6(2) . . . . ?
N3 C11 C16 C20 -2.2(3) . . . . ?
C13 C12 C17 C18 68.4(4) . . . . ?
C11 C12 C17 C18 -113.6(3) . . . . ?
C13 C12 C17 C19 -55.8(4) . . . . ?
C11 C12 C17 C19 122.3(3) . . . . ?
C15 C16 C20 C21 -92.4(3) . . . . ?
C11 C16 C20 C21 85.9(3) . . . . ?
C15 C16 C20 C22 32.7(3) . . . . ?
C11 C16 C20 C22 -148.9(2) . . . . ?
C10 N4 C23 C24 -97.5(3) . . . . ?
C10 N4 C23 C28 86.9(3) . . . . ?
C28 C23 C24 C25 -6.6(4) . . . . ?
N4 C23 C24 C25 177.9(2) . . . . ?
C28 C23 C24 C29 172.5(2) . . . . ?
N4 C23 C24 C29 -3.0(3) . . . . ?
C23 C24 C25 C26 1.8(4) . . . . ?
C29 C24 C25 C26 -177.4(2) . . . . ?
C24 C25 C26 C27 2.8(4) . . . . ?
C25 C26 C27 C28 -2.8(4) . . . . ?
C26 C27 C28 C23 -1.9(4) . . . . ?
C26 C27 C28 C32 175.3(2) . . . . ?
C24 C23 C28 C27 6.6(4) . . . . ?
N4 C23 C28 C27 -177.9(2) . . . . ?
C24 C23 C28 C32 -170.5(2) . . . . ?
N4 C23 C28 C32 4.9(4) . . . . ?
C25 C24 C29 C30 -83.7(3) . . . . ?
C23 C24 C29 C30 97.2(3) . . . . ?
C25 C24 C29 C31 42.4(3) . . . . ?
C23 C24 C29 C31 -136.7(3) . . . . ?
C27 C28 C32 C33 73.0(3) . . . . ?
C23 C28 C32 C33 -109.9(3) . . . . ?
C27 C28 C32 C34 -51.2(3) . . . . ?
C23 C28 C32 C34 125.8(3) . . . . ?

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.047


####################################################################### 
# 
# 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_l1305a
_database_code_depnum_ccdc_archive 'CCDC 2427531'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-06-05 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         'C68 H80 Mg2 N8'
_chemical_formula_sum            'C68 H80 Mg2 N8'
_chemical_formula_weight         1058.02

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      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   9.5033(5)
_cell_length_b                   11.6436(4)
_cell_length_c                   14.6882(7)
_cell_angle_alpha                79.969(2)
_cell_angle_beta                 89.660(3)
_cell_angle_gamma                69.433(2)
_cell_volume                     1495.75(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12488
_cell_measurement_theta_min      1.42
_cell_measurement_theta_max      25.52

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.0756316 0.0086931 0.0483879 -0.0829416 0.0278773 -0.0494930
0.0086562 -0.0886336 0.0025853

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5788
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22437
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.410
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             10987
_reflns_number_gt                7491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.976

_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_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)+(0.1102P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Flack x determined using 2636 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(18)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         10987
_refine_ls_number_parameters     740
_refine_ls_number_restraints     1114
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.1953
_refine_ls_wR_factor_gt          0.1705
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.066
_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 0.4800(2) 0.56512(19) 0.37143(15) 0.0177(5) Uani 1 1 d . . . . .
Mg2 Mg 0.4766(2) 0.3695(2) 0.60596(15) 0.0180(5) Uani 1 1 d . . . . .
N11 N 0.4008(6) 0.6560(5) 0.4793(4) 0.0204(12) Uani 1 1 d . . . . .
N21 N 0.5440(6) 0.5191(5) 0.6064(4) 0.0205(13) Uani 1 1 d . . . . .
N31 N 0.2975(6) 0.7139(5) 0.2975(4) 0.0203(13) Uani 1 1 d . . . . .
N41 N 0.6578(6) 0.2856(5) 0.7059(4) 0.0216(13) Uani 1 1 d . . . . .
C11 C 0.2350(8) 0.7906(6) 0.3551(5) 0.0215(15) Uani 1 1 d . . . . .
H11 H 0.148569 0.862242 0.333085 0.026 Uiso 1 1 calc R U . . .
C21 C 0.2891(8) 0.7719(6) 0.4458(5) 0.0210(15) Uani 1 1 d . . . . .
C31 C 0.2564(9) 0.8692(6) 0.4959(5) 0.0280(17) Uani 1 1 d . . . . .
H31 H 0.173289 0.944407 0.476166 0.034 Uiso 1 1 calc R U . . .
C41 C 0.3443(10) 0.8559(7) 0.5735(5) 0.0340(18) Uani 1 1 d . . . . .
H41 H 0.328555 0.925281 0.603205 0.041 Uiso 1 1 calc R U . . .
C51 C 0.4578(9) 0.7408(6) 0.6099(5) 0.0280(17) Uani 1 1 d . . . . .
C61 C 0.4674(8) 0.6374(6) 0.5654(5) 0.0208(15) Uani 1 1 d . . . . .
C71 C 0.5575(11) 0.7179(8) 0.6855(5) 0.040(2) Uani 1 1 d . . . . .
H71 H 0.561017 0.784631 0.713444 0.048 Uiso 1 1 calc R U . . .
C81 C 0.6538(10) 0.5938(7) 0.7205(5) 0.0325(18) Uani 1 1 d . . . . .
H81 H 0.728453 0.578023 0.768464 0.039 Uiso 1 1 calc R U . . .
C91 C 0.6397(8) 0.4956(7) 0.6850(5) 0.0227(15) Uani 1 1 d . . . . .
C101 C 0.7024(8) 0.3722(6) 0.7297(5) 0.0226(15) Uani 1 1 d . . . . .
H101 H 0.778367 0.349742 0.778086 0.027 Uiso 1 1 calc R U . . .
C111 C 0.2483(7) 0.7526(6) 0.2022(5) 0.0200(15) Uani 1 1 d . . . . .
C121 C 0.2343(8) 0.6637(6) 0.1519(5) 0.0245(15) Uani 1 1 d D . . . .
C131 C 0.1796(8) 0.7008(7) 0.0607(5) 0.0305(17) Uani 1 1 d . . . . .
H131 H 0.168303 0.640883 0.027725 0.037 Uiso 1 1 calc R U . . .
C141 C 0.1407(8) 0.8235(7) 0.0163(5) 0.0310(18) Uani 1 1 d . . . . .
H141 H 0.100114 0.848361 -0.045973 0.037 Uiso 1 1 calc R U . . .
C151 C 0.1616(8) 0.9101(7) 0.0638(5) 0.0271(17) Uani 1 1 d . . . . .
H151 H 0.136222 0.994143 0.032892 0.032 Uiso 1 1 calc R U . . .
C161 C 0.2190(7) 0.8769(6) 0.1556(5) 0.0214(15) Uani 1 1 d D . . . .
C171 C 0.2749(8) 0.5274(6) 0.1989(5) 0.0285(17) Uani 1 1 d D . . . .
H171 H 0.367560 0.505687 0.239936 0.034 Uiso 1 1 calc R U . . .
C181 C 0.3131(11) 0.4364(7) 0.1318(6) 0.052(2) Uani 1 1 d D . . . .
H18A H 0.220418 0.441945 0.099478 0.077 Uiso 1 1 calc R U . . .
H18B H 0.362951 0.351305 0.166242 0.077 Uiso 1 1 calc R U . . .
H18C H 0.380568 0.457364 0.086603 0.077 Uiso 1 1 calc R U . . .
C191 C 0.1527(9) 0.5092(7) 0.2615(6) 0.046(2) Uani 1 1 d D . . . .
H19A H 0.133023 0.565782 0.306033 0.069 Uiso 1 1 calc R U . . .
H19B H 0.186368 0.422673 0.294877 0.069 Uiso 1 1 calc R U . . .
H19C H 0.060130 0.527288 0.223676 0.069 Uiso 1 1 calc R U . . .
C201 C 0.2560(7) 0.9759(6) 0.1958(5) 0.0270(17) Uani 1 1 d D . . . .
H201 H 0.302701 0.937543 0.259783 0.032 Uiso 1 1 calc R U . . .
C211 C 0.3705(9) 1.0185(8) 0.1387(5) 0.041(2) Uani 1 1 d D . . . .
H21A H 0.462741 0.946480 0.137582 0.062 Uiso 1 1 calc R U . . .
H21B H 0.393991 1.080484 0.166889 0.062 Uiso 1 1 calc R U . . .
H21C H 0.327801 1.055694 0.075314 0.062 Uiso 1 1 calc R U . . .
C221 C 0.1162(9) 1.0892(7) 0.2028(6) 0.044(2) Uani 1 1 d D . . . .
H22A H 0.071290 1.131303 0.140525 0.066 Uiso 1 1 calc R U . . .
H22B H 0.144516 1.147019 0.233271 0.066 Uiso 1 1 calc R U . . .
H22C H 0.043004 1.061915 0.239079 0.066 Uiso 1 1 calc R U . . .
C231 C 0.7165(7) 0.1601(6) 0.7566(5) 0.0204(15) Uani 1 1 d . . . . .
C241 C 0.7648(7) 0.0651(6) 0.7047(4) 0.0269(16) Uani 1 1 d D . . . .
C251 C 0.8202(8) -0.0584(7) 0.7511(6) 0.0324(18) Uani 1 1 d . . . . .
H251 H 0.852285 -0.123796 0.716492 0.039 Uiso 1 1 calc R U . . .
C261 C 0.8294(9) -0.0872(7) 0.8464(6) 0.0329(18) Uani 1 1 d . . . . .
H261 H 0.869658 -0.171780 0.877227 0.040 Uiso 1 1 calc R U . . .
C271 C 0.7800(8) 0.0073(7) 0.8965(6) 0.0309(18) Uani 1 1 d . . . . .
H271 H 0.787392 -0.013379 0.962264 0.037 Uiso 1 1 calc R U . . .
C281 C 0.7196(7) 0.1318(6) 0.8544(4) 0.0224(15) Uani 1 1 d D . . . .
C291 C 0.7530(9) 0.0952(7) 0.5990(5) 0.046(2) Uani 1 1 d D . . . .
H29A H 0.651549 0.160415 0.579935 0.055 Uiso 0.655(16) 1 calc R U P A 1
H29B H 0.717094 0.186802 0.573700 0.055 Uiso 0.345(16) 1 calc R U P A 2
C30A C 0.8731(15) 0.1539(13) 0.5621(8) 0.058(4) Uani 0.655(16) 1 d D U P A 1
H30A H 0.855006 0.231478 0.585417 0.087 Uiso 0.655(16) 1 calc R U P A 1
H30B H 0.864874 0.171883 0.494223 0.087 Uiso 0.655(16) 1 calc R U P A 1
H30C H 0.974343 0.094961 0.583637 0.087 Uiso 0.655(16) 1 calc R U P A 1
C31A C 0.7680(18) -0.0093(11) 0.5486(9) 0.062(5) Uani 0.655(16) 1 d D U P A 1
H31A H 0.864481 -0.077175 0.567865 0.093 Uiso 0.655(16) 1 calc R U P A 1
H31B H 0.763998 0.020905 0.481744 0.093 Uiso 0.655(16) 1 calc R U P A 1
H31C H 0.685457 -0.040217 0.563200 0.093 Uiso 0.655(16) 1 calc R U P A 1
C30B C 0.8969(18) 0.022(3) 0.5574(15) 0.057(9) Uani 0.345(16) 1 d D U P A 2
H30D H 0.975177 0.056156 0.566346 0.085 Uiso 0.345(16) 1 calc R U P A 2
H30E H 0.876996 0.027753 0.491006 0.085 Uiso 0.345(16) 1 calc R U P A 2
H30F H 0.931069 -0.066037 0.588064 0.085 Uiso 0.345(16) 1 calc R U P A 2
C31B C 0.638(2) 0.032(2) 0.5759(15) 0.053(7) Uani 0.345(16) 1 d D U P A 2
H31D H 0.666004 -0.051944 0.614052 0.080 Uiso 0.345(16) 1 calc R U P A 2
H31E H 0.639938 0.024961 0.510244 0.080 Uiso 0.345(16) 1 calc R U P A 2
H31F H 0.535809 0.082528 0.589105 0.080 Uiso 0.345(16) 1 calc R U P A 2
C321 C 0.6513(7) 0.2280(6) 0.9158(4) 0.0259(16) Uani 1 1 d D . . . .
H321 H 0.604363 0.311435 0.874858 0.031 Uiso 1 1 calc R U . . .
C331 C 0.7714(9) 0.2360(9) 0.9815(6) 0.046(2) Uani 1 1 d D . . . .
H33A H 0.827700 0.152717 1.016883 0.069 Uiso 1 1 calc R U . . .
H33B H 0.722460 0.291986 1.024178 0.069 Uiso 1 1 calc R U . . .
H33C H 0.840723 0.268487 0.945247 0.069 Uiso 1 1 calc R U . . .
C341 C 0.5284(8) 0.1993(8) 0.9729(6) 0.039(2) Uani 1 1 d D . . . .
H34A H 0.453707 0.190605 0.931636 0.058 Uiso 1 1 calc R U . . .
H34B H 0.479299 0.267659 1.006164 0.058 Uiso 1 1 calc R U . . .
H34C H 0.573668 0.121419 1.017620 0.058 Uiso 1 1 calc R U . . .
N12 N 0.4070(6) 0.3211(5) 0.4901(4) 0.0176(12) Uani 1 1 d . . . . .
N22 N 0.5531(6) 0.3760(5) 0.3774(4) 0.0197(12) Uani 1 1 d . . . . .
N32 N 0.2883(6) 0.3325(5) 0.6594(4) 0.0207(12) Uani 1 1 d . . . . .
N42 N 0.6669(6) 0.5435(5) 0.2908(4) 0.0205(12) Uani 1 1 d . . . . .
C12 C 0.2342(8) 0.2837(6) 0.5987(5) 0.0204(15) Uani 1 1 d . . . . .
H12 H 0.149590 0.259908 0.613358 0.025 Uiso 1 1 calc R U . . .
C22 C 0.2976(8) 0.2666(6) 0.5146(5) 0.0204(15) Uani 1 1 d . . . . .
C32 C 0.2728(9) 0.1864(6) 0.4614(5) 0.0262(17) Uani 1 1 d . . . . .
H32 H 0.190788 0.158363 0.473511 0.031 Uiso 1 1 calc R U . . .
C42 C 0.3640(10) 0.1476(7) 0.3922(5) 0.0330(18) Uani 1 1 d . . . . .
H42 H 0.351630 0.086705 0.360783 0.040 Uiso 1 1 calc R U . . .
C52 C 0.4780(9) 0.1988(6) 0.3672(5) 0.0239(16) Uani 1 1 d . . . . .
C62 C 0.4791(8) 0.2988(6) 0.4118(5) 0.0181(14) Uani 1 1 d . . . . .
C72 C 0.5854(9) 0.1626(7) 0.3013(5) 0.0301(17) Uani 1 1 d . . . . .
H72 H 0.596022 0.091012 0.275324 0.036 Uiso 1 1 calc R U . . .
C82 C 0.6761(9) 0.2328(6) 0.2746(5) 0.0262(16) Uani 1 1 d . . . . .
H82 H 0.753064 0.206132 0.233212 0.031 Uiso 1 1 calc R U . . .
C92 C 0.6543(8) 0.3423(6) 0.3086(5) 0.0218(15) Uani 1 1 d . . . . .
C102 C 0.7153(8) 0.4327(6) 0.2698(5) 0.0236(15) Uani 1 1 d . . . . .
H102 H 0.792862 0.412384 0.227807 0.028 Uiso 1 1 calc R U . . .
C112 C 0.2306(7) 0.3289(7) 0.7499(5) 0.0205(15) Uani 1 1 d . . . . .
C122 C 0.1936(8) 0.4387(6) 0.7882(5) 0.0233(16) Uani 1 1 d D . . . .
C132 C 0.1313(9) 0.4405(7) 0.8732(5) 0.0304(17) Uani 1 1 d . . . . .
H132 H 0.103296 0.514517 0.898528 0.036 Uiso 1 1 calc R U . . .
C142 C 0.1088(9) 0.3360(7) 0.9222(5) 0.0333(19) Uani 1 1 d . . . . .
H142 H 0.065261 0.338803 0.980547 0.040 Uiso 1 1 calc R U . . .
C152 C 0.1497(8) 0.2285(7) 0.8864(5) 0.0302(18) Uani 1 1 d . . . . .
H152 H 0.134743 0.157165 0.920932 0.036 Uiso 1 1 calc R U . . .
C162 C 0.2123(8) 0.2212(6) 0.8009(5) 0.0228(15) Uani 1 1 d D . . . .
C172 C 0.2163(9) 0.5553(6) 0.7346(5) 0.0323(18) Uani 1 1 d D . . . .
H172 H 0.313207 0.526017 0.703642 0.039 Uiso 1 1 calc R U . . .
C182 C 0.2323(11) 0.6429(7) 0.7966(6) 0.045(2) Uani 1 1 d D . . . .
H18D H 0.136450 0.679389 0.824337 0.067 Uiso 1 1 calc R U . . .
H18E H 0.259682 0.709567 0.759506 0.067 Uiso 1 1 calc R U . . .
H18F H 0.310979 0.595945 0.845687 0.067 Uiso 1 1 calc R U . . .
C192 C 0.0936(11) 0.6247(7) 0.6582(5) 0.049(2) Uani 1 1 d D . . . .
H19D H 0.093857 0.569557 0.614858 0.073 Uiso 1 1 calc R U . . .
H19E H 0.112301 0.698206 0.625148 0.073 Uiso 1 1 calc R U . . .
H19F H -0.004497 0.651266 0.685444 0.073 Uiso 1 1 calc R U . . .
C202 C 0.2678(7) 0.0938(6) 0.7717(5) 0.0241(16) Uani 1 1 d D . . . .
H202 H 0.310568 0.103097 0.709682 0.029 Uiso 1 1 calc R U . . .
C212 C 0.3918(9) -0.0023(7) 0.8400(5) 0.043(2) Uani 1 1 d D . . . .
H21D H 0.479086 0.023941 0.840554 0.064 Uiso 1 1 calc R U . . .
H21E H 0.421693 -0.083773 0.820988 0.064 Uiso 1 1 calc R U . . .
H21F H 0.354078 -0.008693 0.902239 0.064 Uiso 1 1 calc R U . . .
C222 C 0.1394(9) 0.0459(8) 0.7633(7) 0.047(2) Uani 1 1 d D . . . .
H22D H 0.109633 0.019939 0.825192 0.070 Uiso 1 1 calc R U . . .
H22E H 0.172648 -0.025443 0.731310 0.070 Uiso 1 1 calc R U . . .
H22F H 0.053279 0.112503 0.727805 0.070 Uiso 1 1 calc R U . . .
C232 C 0.7264(7) 0.6362(6) 0.2510(5) 0.0203(15) Uani 1 1 d . . . . .
C242 C 0.7774(8) 0.6941(6) 0.3139(4) 0.0278(16) Uani 1 1 d D . . . .
C252 C 0.8308(9) 0.7891(7) 0.2773(6) 0.0325(18) Uani 1 1 d . . . . .
H252 H 0.862796 0.831121 0.318316 0.039 Uiso 1 1 calc R U . . .
C262 C 0.8381(9) 0.8234(7) 0.1833(6) 0.0357(19) Uani 1 1 d . . . . .
H262 H 0.877715 0.886450 0.160151 0.043 Uiso 1 1 calc R U . . .
C272 C 0.7881(9) 0.7662(7) 0.1230(5) 0.0321(18) Uani 1 1 d . . . . .
H272 H 0.793670 0.790558 0.058285 0.039 Uiso 1 1 calc R U . . .
C282 C 0.7292(8) 0.6730(6) 0.1546(4) 0.0256(16) Uani 1 1 d D . . . .
C292 C 0.7763(8) 0.6507(6) 0.4178(5) 0.0346(18) Uani 1 1 d D . . . .
H292 H 0.679332 0.636614 0.429507 0.041 Uiso 1 1 calc R U . . .
C302 C 0.9035(10) 0.5270(7) 0.4525(6) 0.048(2) Uani 1 1 d D . . . .
H30G H 0.905201 0.467384 0.412540 0.072 Uiso 1 1 calc R U . . .
H30H H 0.887328 0.493748 0.516126 0.072 Uiso 1 1 calc R U . . .
H30I H 0.999887 0.540209 0.451200 0.072 Uiso 1 1 calc R U . . .
C312 C 0.7816(11) 0.7482(8) 0.4744(6) 0.055(3) Uani 1 1 d D . . . .
H31G H 0.880379 0.757020 0.470611 0.083 Uiso 1 1 calc R U . . .
H31H H 0.764679 0.721312 0.539278 0.083 Uiso 1 1 calc R U . . .
H31I H 0.702999 0.828673 0.449630 0.083 Uiso 1 1 calc R U . . .
C322 C 0.6723(7) 0.6174(6) 0.0828(4) 0.0277(16) Uani 1 1 d D . . . .
H322 H 0.621715 0.561281 0.115789 0.033 Uiso 1 1 calc R U . . .
C332 C 0.8043(9) 0.5385(8) 0.0332(6) 0.046(2) Uani 1 1 d D . . . .
H33D H 0.862395 0.589524 0.006243 0.069 Uiso 1 1 calc R U . . .
H33E H 0.765334 0.508778 -0.015978 0.069 Uiso 1 1 calc R U . . .
H33F H 0.869517 0.466856 0.077874 0.069 Uiso 1 1 calc R U . . .
C342 C 0.5580(9) 0.7170(7) 0.0111(5) 0.041(2) Uani 1 1 d D . . . .
H34D H 0.473494 0.767072 0.042701 0.061 Uiso 1 1 calc R U . . .
H34E H 0.520729 0.676527 -0.031454 0.061 Uiso 1 1 calc R U . . .
H34F H 0.606346 0.771101 -0.023791 0.061 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 N22 2.049(6) . ?
Mg1 N11 2.051(6) . ?
Mg1 N42 2.094(6) . ?
Mg1 N31 2.108(6) . ?
Mg2 N21 2.058(6) . ?
Mg2 N12 2.064(6) . ?
Mg2 N32 2.101(6) . ?
Mg2 N41 2.103(6) . ?
N11 C61 1.365(9) . ?
N11 C21 1.399(8) . ?
N21 C61 1.342(9) . ?
N21 C91 1.400(9) . ?
N31 C11 1.324(9) . ?
N31 C111 1.420(8) . ?
N41 C101 1.321(9) . ?
N41 C231 1.433(9) . ?
C11 C21 1.383(10) . ?
C11 H11 0.9500 . ?
C21 C31 1.402(10) . ?
C31 C41 1.371(11) . ?
C31 H31 0.9500 . ?
C41 C51 1.409(11) . ?
C41 H41 0.9500 . ?
C51 C71 1.391(11) . ?
C51 C61 1.444(9) . ?
C71 C81 1.416(12) . ?
C71 H71 0.9500 . ?
C81 C91 1.384(10) . ?
C81 H81 0.9500 . ?
C91 C101 1.387(9) . ?
C101 H101 0.9500 . ?
C111 C121 1.414(9) . ?
C111 C161 1.420(9) . ?
C121 C131 1.379(10) . ?
C121 C171 1.528(7) . ?
C131 C141 1.382(10) . ?
C131 H131 0.9500 . ?
C141 C151 1.390(11) . ?
C141 H141 0.9500 . ?
C151 C161 1.394(10) . ?
C151 H151 0.9500 . ?
C161 C201 1.525(8) . ?
C171 C181 1.521(8) . ?
C171 C191 1.527(8) . ?
C171 H171 1.0000 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
C201 C221 1.526(8) . ?
C201 C211 1.534(7) . ?
C201 H201 1.0000 . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C231 C241 1.397(9) . ?
C231 C281 1.415(9) . ?
C241 C251 1.393(10) . ?
C241 C291 1.526(8) . ?
C251 C261 1.377(11) . ?
C251 H251 0.9500 . ?
C261 C271 1.375(11) . ?
C261 H261 0.9500 . ?
C271 C281 1.386(10) . ?
C271 H271 0.9500 . ?
C281 C321 1.525(7) . ?
C291 C31A 1.497(9) . ?
C291 C30B 1.525(10) . ?
C291 C30A 1.574(9) . ?
C291 C31B 1.591(10) . ?
C291 H29A 1.0000 . ?
C291 H29B 1.0000 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C321 C341 1.531(7) . ?
C321 C331 1.537(8) . ?
C321 H321 1.0000 . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C341 H34A 0.9800 . ?
C341 H34B 0.9800 . ?
C341 H34C 0.9800 . ?
N12 C62 1.352(8) . ?
N12 C22 1.413(8) . ?
N22 C62 1.356(8) . ?
N22 C92 1.400(9) . ?
N32 C12 1.331(9) . ?
N32 C112 1.434(9) . ?
N42 C102 1.301(9) . ?
N42 C232 1.426(9) . ?
C12 C22 1.385(10) . ?
C12 H12 0.9500 . ?
C22 C32 1.397(10) . ?
C32 C42 1.365(11) . ?
C32 H32 0.9500 . ?
C42 C52 1.427(11) . ?
C42 H42 0.9500 . ?
C52 C72 1.409(11) . ?
C52 C62 1.436(9) . ?
C72 C82 1.395(11) . ?
C72 H72 0.9500 . ?
C82 C92 1.397(9) . ?
C82 H82 0.9500 . ?
C92 C102 1.409(9) . ?
C102 H102 0.9500 . ?
C112 C162 1.410(9) . ?
C112 C122 1.417(9) . ?
C122 C132 1.378(10) . ?
C122 C172 1.530(7) . ?
C132 C142 1.385(10) . ?
C132 H132 0.9500 . ?
C142 C152 1.371(11) . ?
C142 H142 0.9500 . ?
C152 C162 1.390(10) . ?
C152 H152 0.9500 . ?
C162 C202 1.526(7) . ?
C172 C192 1.519(8) . ?
C172 C182 1.525(7) . ?
C172 H172 1.0000 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C202 C222 1.523(7) . ?
C202 C212 1.531(8) . ?
C202 H202 1.0000 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C232 C282 1.408(9) . ?
C232 C242 1.412(10) . ?
C242 C252 1.399(10) . ?
C242 C292 1.523(8) . ?
C252 C262 1.378(11) . ?
C252 H252 0.9500 . ?
C262 C272 1.373(11) . ?
C262 H262 0.9500 . ?
C272 C282 1.399(10) . ?
C272 H272 0.9500 . ?
C282 C322 1.521(8) . ?
C292 C302 1.525(8) . ?
C292 C312 1.534(8) . ?
C292 H292 1.0000 . ?
C302 H30G 0.9800 . ?
C302 H30H 0.9800 . ?
C302 H30I 0.9800 . ?
C312 H31G 0.9800 . ?
C312 H31H 0.9800 . ?
C312 H31I 0.9800 . ?
C322 C342 1.528(7) . ?
C322 C332 1.537(8) . ?
C322 H322 1.0000 . ?
C332 H33D 0.9800 . ?
C332 H33E 0.9800 . ?
C332 H33F 0.9800 . ?
C342 H34D 0.9800 . ?
C342 H34E 0.9800 . ?
C342 H34F 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
N22 Mg1 N11 125.8(2) . . ?
N22 Mg1 N42 80.7(2) . . ?
N11 Mg1 N42 134.6(2) . . ?
N22 Mg1 N31 132.4(2) . . ?
N11 Mg1 N31 82.3(2) . . ?
N42 Mg1 N31 107.2(2) . . ?
N21 Mg2 N12 125.6(2) . . ?
N21 Mg2 N32 131.1(2) . . ?
N12 Mg2 N32 81.9(2) . . ?
N21 Mg2 N41 80.7(2) . . ?
N12 Mg2 N41 135.2(2) . . ?
N32 Mg2 N41 108.6(2) . . ?
C61 N11 C21 118.2(6) . . ?
C61 N11 Mg1 129.0(5) . . ?
C21 N11 Mg1 109.7(4) . . ?
C61 N21 C91 119.6(6) . . ?
C61 N21 Mg2 125.7(5) . . ?
C91 N21 Mg2 109.5(4) . . ?
C11 N31 C111 118.4(6) . . ?
C11 N31 Mg1 107.4(4) . . ?
C111 N31 Mg1 133.5(4) . . ?
C101 N41 C231 120.1(6) . . ?
C101 N41 Mg2 109.6(4) . . ?
C231 N41 Mg2 129.5(5) . . ?
N31 C11 C21 123.4(6) . . ?
N31 C11 H11 118.3 . . ?
C21 C11 H11 118.3 . . ?
C11 C21 N11 116.0(6) . . ?
C11 C21 C31 122.3(6) . . ?
N11 C21 C31 120.6(6) . . ?
C41 C31 C21 120.0(7) . . ?
C41 C31 H31 120.0 . . ?
C21 C31 H31 120.0 . . ?
C31 C41 C51 121.0(7) . . ?
C31 C41 H41 119.5 . . ?
C51 C41 H41 119.5 . . ?
C71 C51 C41 126.0(7) . . ?
C71 C51 C61 117.7(7) . . ?
C41 C51 C61 116.3(7) . . ?
N21 C61 N11 117.4(6) . . ?
N21 C61 C51 121.3(6) . . ?
N11 C61 C51 121.3(6) . . ?
C51 C71 C81 119.2(7) . . ?
C51 C71 H71 120.4 . . ?
C81 C71 H71 120.4 . . ?
C91 C81 C71 120.3(7) . . ?
C91 C81 H81 119.9 . . ?
C71 C81 H81 119.9 . . ?
C81 C91 C101 123.0(6) . . ?
C81 C91 N21 120.1(6) . . ?
C101 C91 N21 116.4(6) . . ?
N41 C101 C91 120.8(6) . . ?
N41 C101 H101 119.6 . . ?
C91 C101 H101 119.6 . . ?
C121 C111 C161 119.3(6) . . ?
C121 C111 N31 119.1(6) . . ?
C161 C111 N31 121.6(6) . . ?
C131 C121 C111 119.9(6) . . ?
C131 C121 C171 119.7(6) . . ?
C111 C121 C171 120.3(6) . . ?
C121 C131 C141 121.2(7) . . ?
C121 C131 H131 119.4 . . ?
C141 C131 H131 119.4 . . ?
C131 C141 C151 119.3(7) . . ?
C131 C141 H141 120.4 . . ?
C151 C141 H141 120.4 . . ?
C141 C151 C161 121.8(7) . . ?
C141 C151 H151 119.1 . . ?
C161 C151 H151 119.1 . . ?
C151 C161 C111 118.3(6) . . ?
C151 C161 C201 116.6(6) . . ?
C111 C161 C201 125.0(6) . . ?
C181 C171 C191 110.7(7) . . ?
C181 C171 C121 113.8(6) . . ?
C191 C171 C121 111.7(6) . . ?
C181 C171 H171 106.7 . . ?
C191 C171 H171 106.7 . . ?
C121 C171 H171 106.7 . . ?
C171 C181 H18A 109.5 . . ?
C171 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C171 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C171 C191 H19A 109.5 . . ?
C171 C191 H19B 109.5 . . ?
H19A C191 H19B 109.5 . . ?
C171 C191 H19C 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C161 C201 C221 112.5(6) . . ?
C161 C201 C211 111.2(6) . . ?
C221 C201 C211 109.5(6) . . ?
C161 C201 H201 107.8 . . ?
C221 C201 H201 107.8 . . ?
C211 C201 H201 107.8 . . ?
C201 C211 H21A 109.5 . . ?
C201 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C201 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C201 C221 H22A 109.5 . . ?
C201 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C201 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C241 C231 C281 120.8(6) . . ?
C241 C231 N41 116.8(6) . . ?
C281 C231 N41 122.4(6) . . ?
C251 C241 C231 118.7(6) . . ?
C251 C241 C291 120.4(6) . . ?
C231 C241 C291 120.8(6) . . ?
C261 C251 C241 121.2(7) . . ?
C261 C251 H251 119.4 . . ?
C241 C251 H251 119.4 . . ?
C271 C261 C251 119.4(7) . . ?
C271 C261 H261 120.3 . . ?
C251 C261 H261 120.3 . . ?
C261 C271 C281 122.2(7) . . ?
C261 C271 H271 118.9 . . ?
C281 C271 H271 118.9 . . ?
C271 C281 C231 117.7(6) . . ?
C271 C281 C321 117.8(6) . . ?
C231 C281 C321 124.4(6) . . ?
C31A C291 C241 117.5(8) . . ?
C30B C291 C241 112.2(10) . . ?
C31A C291 C30A 107.3(9) . . ?
C241 C291 C30A 110.5(7) . . ?
C30B C291 C31B 103.2(11) . . ?
C241 C291 C31B 101.2(9) . . ?
C31A C291 H29A 107.0 . . ?
C241 C291 H29A 107.0 . . ?
C30A C291 H29A 107.0 . . ?
C30B C291 H29B 113.1 . . ?
C241 C291 H29B 113.1 . . ?
C31B C291 H29B 113.1 . . ?
C291 C30A H30A 109.5 . . ?
C291 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C291 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C291 C31A H31A 109.5 . . ?
C291 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C291 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C291 C30B H30D 109.5 . . ?
C291 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C291 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C291 C31B H31D 109.5 . . ?
C291 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C291 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C281 C321 C341 111.6(5) . . ?
C281 C321 C331 111.7(6) . . ?
C341 C321 C331 109.1(6) . . ?
C281 C321 H321 108.1 . . ?
C341 C321 H321 108.1 . . ?
C331 C321 H321 108.1 . . ?
C321 C331 H33A 109.5 . . ?
C321 C331 H33B 109.5 . . ?
H33A C331 H33B 109.5 . . ?
C321 C331 H33C 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C321 C341 H34A 109.5 . . ?
C321 C341 H34B 109.5 . . ?
H34A C341 H34B 109.5 . . ?
C321 C341 H34C 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
C62 N12 C22 118.1(5) . . ?
C62 N12 Mg2 129.2(5) . . ?
C22 N12 Mg2 108.9(4) . . ?
C62 N22 C92 118.7(6) . . ?
C62 N22 Mg1 126.5(4) . . ?
C92 N22 Mg1 110.0(4) . . ?
C12 N32 C112 117.8(6) . . ?
C12 N32 Mg2 108.7(4) . . ?
C112 N32 Mg2 132.4(5) . . ?
C102 N42 C232 121.3(6) . . ?
C102 N42 Mg1 110.1(5) . . ?
C232 N42 Mg1 128.1(4) . . ?
N32 C12 C22 121.9(6) . . ?
N32 C12 H12 119.0 . . ?
C22 C12 H12 119.0 . . ?
C12 C22 C32 123.1(6) . . ?
C12 C22 N12 116.5(6) . . ?
C32 C22 N12 119.8(6) . . ?
C42 C32 C22 121.3(7) . . ?
C42 C32 H32 119.3 . . ?
C22 C32 H32 119.3 . . ?
C32 C42 C52 119.8(7) . . ?
C32 C42 H42 120.1 . . ?
C52 C42 H42 120.1 . . ?
C72 C52 C42 126.0(7) . . ?
C72 C52 C62 117.6(7) . . ?
C42 C52 C62 116.3(7) . . ?
N12 C62 N22 116.5(6) . . ?
N12 C62 C52 122.0(6) . . ?
N22 C62 C52 121.5(6) . . ?
C82 C72 C52 119.4(7) . . ?
C82 C72 H72 120.3 . . ?
C52 C72 H72 120.3 . . ?
C72 C82 C92 120.2(7) . . ?
C72 C82 H82 119.9 . . ?
C92 C82 H82 119.9 . . ?
C82 C92 N22 120.7(6) . . ?
C82 C92 C102 123.5(6) . . ?
N22 C92 C102 115.3(6) . . ?
N42 C102 C92 120.8(6) . . ?
N42 C102 H102 119.6 . . ?
C92 C102 H102 119.6 . . ?
C162 C112 C122 120.1(6) . . ?
C162 C112 N32 122.5(6) . . ?
C122 C112 N32 117.4(6) . . ?
C132 C122 C112 118.9(6) . . ?
C132 C122 C172 120.4(6) . . ?
C112 C122 C172 120.7(6) . . ?
C122 C132 C142 121.1(7) . . ?
C122 C132 H132 119.5 . . ?
C142 C132 H132 119.5 . . ?
C152 C142 C132 119.9(7) . . ?
C152 C142 H142 120.1 . . ?
C132 C142 H142 120.1 . . ?
C142 C152 C162 121.7(7) . . ?
C142 C152 H152 119.1 . . ?
C162 C152 H152 119.1 . . ?
C152 C162 C112 118.2(6) . . ?
C152 C162 C202 117.5(6) . . ?
C112 C162 C202 124.1(6) . . ?
C192 C172 C182 110.9(6) . . ?
C192 C172 C122 111.8(6) . . ?
C182 C172 C122 113.4(6) . . ?
C192 C172 H172 106.8 . . ?
C182 C172 H172 106.8 . . ?
C122 C172 H172 106.8 . . ?
C172 C182 H18D 109.5 . . ?
C172 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C172 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C172 C192 H19D 109.5 . . ?
C172 C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C172 C192 H19F 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C222 C202 C162 111.3(6) . . ?
C222 C202 C212 109.3(6) . . ?
C162 C202 C212 111.5(6) . . ?
C222 C202 H202 108.2 . . ?
C162 C202 H202 108.2 . . ?
C212 C202 H202 108.2 . . ?
C202 C212 H21D 109.5 . . ?
C202 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C202 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
C202 C222 H22D 109.5 . . ?
C202 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
C202 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
C282 C232 C242 121.2(6) . . ?
C282 C232 N42 122.7(6) . . ?
C242 C232 N42 116.0(6) . . ?
C252 C242 C232 117.7(6) . . ?
C252 C242 C292 122.1(6) . . ?
C232 C242 C292 120.1(6) . . ?
C262 C252 C242 121.5(7) . . ?
C262 C252 H252 119.2 . . ?
C242 C252 H252 119.2 . . ?
C272 C262 C252 120.0(7) . . ?
C272 C262 H262 120.0 . . ?
C252 C262 H262 120.0 . . ?
C262 C272 C282 121.5(7) . . ?
C262 C272 H272 119.2 . . ?
C282 C272 H272 119.2 . . ?
C272 C282 C232 118.0(6) . . ?
C272 C282 C322 118.0(6) . . ?
C232 C282 C322 124.1(6) . . ?
C242 C292 C302 111.9(6) . . ?
C242 C292 C312 113.0(6) . . ?
C302 C292 C312 109.9(7) . . ?
C242 C292 H292 107.2 . . ?
C302 C292 H292 107.2 . . ?
C312 C292 H292 107.2 . . ?
C292 C302 H30G 109.5 . . ?
C292 C302 H30H 109.5 . . ?
H30G C302 H30H 109.5 . . ?
C292 C302 H30I 109.5 . . ?
H30G C302 H30I 109.5 . . ?
H30H C302 H30I 109.5 . . ?
C292 C312 H31G 109.5 . . ?
C292 C312 H31H 109.5 . . ?
H31G C312 H31H 109.5 . . ?
C292 C312 H31I 109.5 . . ?
H31G C312 H31I 109.5 . . ?
H31H C312 H31I 109.5 . . ?
C282 C322 C342 112.5(6) . . ?
C282 C322 C332 110.5(6) . . ?
C342 C322 C332 109.4(6) . . ?
C282 C322 H322 108.1 . . ?
C342 C322 H322 108.1 . . ?
C332 C322 H322 108.1 . . ?
C322 C332 H33D 109.5 . . ?
C322 C332 H33E 109.5 . . ?
H33D C332 H33E 109.5 . . ?
C322 C332 H33F 109.5 . . ?
H33D C332 H33F 109.5 . . ?
H33E C332 H33F 109.5 . . ?
C322 C342 H34D 109.5 . . ?
C322 C342 H34E 109.5 . . ?
H34D C342 H34E 109.5 . . ?
C322 C342 H34F 109.5 . . ?
H34D C342 H34F 109.5 . . ?
H34E C342 H34F 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
C111 N31 C11 C21 -169.7(6) . . . . ?
Mg1 N31 C11 C21 1.7(8) . . . . ?
N31 C11 C21 N11 -9.8(10) . . . . ?
N31 C11 C21 C31 158.6(7) . . . . ?
C61 N11 C21 C11 174.1(6) . . . . ?
Mg1 N11 C21 C11 12.2(7) . . . . ?
C61 N11 C21 C31 5.5(9) . . . . ?
Mg1 N11 C21 C31 -156.4(5) . . . . ?
C11 C21 C31 C41 -161.1(7) . . . . ?
N11 C21 C31 C41 6.8(10) . . . . ?
C21 C31 C41 C51 -6.9(11) . . . . ?
C31 C41 C51 C71 177.1(8) . . . . ?
C31 C41 C51 C61 -4.6(11) . . . . ?
C91 N21 C61 N11 166.8(6) . . . . ?
Mg2 N21 C61 N11 -41.6(8) . . . . ?
C91 N21 C61 C51 -12.4(10) . . . . ?
Mg2 N21 C61 C51 139.3(6) . . . . ?
C21 N11 C61 N21 163.2(6) . . . . ?
Mg1 N11 C61 N21 -39.0(9) . . . . ?
C21 N11 C61 C51 -17.7(9) . . . . ?
Mg1 N11 C61 C51 140.1(6) . . . . ?
C71 C51 C61 N21 14.8(11) . . . . ?
C41 C51 C61 N21 -163.6(7) . . . . ?
C71 C51 C61 N11 -164.3(7) . . . . ?
C41 C51 C61 N11 17.3(10) . . . . ?
C41 C51 C71 C81 172.7(7) . . . . ?
C61 C51 C71 C81 -5.6(11) . . . . ?
C51 C71 C81 C91 -5.6(11) . . . . ?
C71 C81 C91 C101 -163.6(7) . . . . ?
C71 C81 C91 N21 8.4(11) . . . . ?
C61 N21 C91 C81 0.7(10) . . . . ?
Mg2 N21 C91 C81 -155.1(6) . . . . ?
C61 N21 C91 C101 173.2(6) . . . . ?
Mg2 N21 C91 C101 17.4(7) . . . . ?
C231 N41 C101 C91 -176.0(6) . . . . ?
Mg2 N41 C101 C91 -5.1(8) . . . . ?
C81 C91 C101 N41 163.8(7) . . . . ?
N21 C91 C101 N41 -8.5(10) . . . . ?
C11 N31 C111 C121 -141.8(6) . . . . ?
Mg1 N31 C111 C121 49.6(9) . . . . ?
C11 N31 C111 C161 40.8(9) . . . . ?
Mg1 N31 C111 C161 -127.8(6) . . . . ?
C161 C111 C121 C131 -5.8(10) . . . . ?
N31 C111 C121 C131 176.7(6) . . . . ?
C161 C111 C121 C171 176.1(6) . . . . ?
N31 C111 C121 C171 -1.3(10) . . . . ?
C111 C121 C131 C141 1.4(11) . . . . ?
C171 C121 C131 C141 179.5(7) . . . . ?
C121 C131 C141 C151 2.0(12) . . . . ?
C131 C141 C151 C161 -0.9(12) . . . . ?
C141 C151 C161 C111 -3.5(10) . . . . ?
C141 C151 C161 C201 172.2(7) . . . . ?
C121 C111 C161 C151 6.8(10) . . . . ?
N31 C111 C161 C151 -175.8(6) . . . . ?
C121 C111 C161 C201 -168.5(6) . . . . ?
N31 C111 C161 C201 8.9(10) . . . . ?
C131 C121 C171 C181 24.5(10) . . . . ?
C111 C121 C171 C181 -157.4(7) . . . . ?
C131 C121 C171 C191 -101.7(8) . . . . ?
C111 C121 C171 C191 76.3(9) . . . . ?
C151 C161 C201 C221 65.4(8) . . . . ?
C111 C161 C201 C221 -119.3(7) . . . . ?
C151 C161 C201 C211 -57.9(8) . . . . ?
C111 C161 C201 C211 117.4(8) . . . . ?
C101 N41 C231 C241 -133.2(7) . . . . ?
Mg2 N41 C231 C241 57.9(8) . . . . ?
C101 N41 C231 C281 49.7(9) . . . . ?
Mg2 N41 C231 C281 -119.1(6) . . . . ?
C281 C231 C241 C251 -1.8(10) . . . . ?
N41 C231 C241 C251 -178.9(6) . . . . ?
C281 C231 C241 C291 176.4(6) . . . . ?
N41 C231 C241 C291 -0.7(9) . . . . ?
C231 C241 C251 C261 -0.7(11) . . . . ?
C291 C241 C251 C261 -179.0(7) . . . . ?
C241 C251 C261 C271 1.4(12) . . . . ?
C251 C261 C271 C281 0.5(12) . . . . ?
C261 C271 C281 C231 -2.9(11) . . . . ?
C261 C271 C281 C321 173.0(6) . . . . ?
C241 C231 C281 C271 3.6(10) . . . . ?
N41 C231 C281 C271 -179.5(6) . . . . ?
C241 C231 C281 C321 -172.0(6) . . . . ?
N41 C231 C281 C321 4.9(10) . . . . ?
C251 C241 C291 C31A 14.0(12) . . . . ?
C231 C241 C291 C31A -164.3(9) . . . . ?
C251 C241 C291 C30B -47.5(14) . . . . ?
C231 C241 C291 C30B 134.3(13) . . . . ?
C251 C241 C291 C30A -109.6(9) . . . . ?
C231 C241 C291 C30A 72.2(9) . . . . ?
C251 C241 C291 C31B 61.9(12) . . . . ?
C231 C241 C291 C31B -116.3(11) . . . . ?
C271 C281 C321 C341 -56.0(8) . . . . ?
C231 C281 C321 C341 119.6(7) . . . . ?
C271 C281 C321 C331 66.5(8) . . . . ?
C231 C281 C321 C331 -117.9(8) . . . . ?
C112 N32 C12 C22 -170.6(6) . . . . ?
Mg2 N32 C12 C22 -1.4(8) . . . . ?
N32 C12 C22 C32 161.7(6) . . . . ?
N32 C12 C22 N12 -9.7(9) . . . . ?
C62 N12 C22 C12 175.3(6) . . . . ?
Mg2 N12 C22 C12 15.1(7) . . . . ?
C62 N12 C22 C32 3.6(9) . . . . ?
Mg2 N12 C22 C32 -156.6(5) . . . . ?
C12 C22 C32 C42 -163.3(7) . . . . ?
N12 C22 C32 C42 7.8(10) . . . . ?
C22 C32 C42 C52 -6.3(11) . . . . ?
C32 C42 C52 C72 176.1(7) . . . . ?
C32 C42 C52 C62 -5.9(10) . . . . ?
C22 N12 C62 N22 163.5(6) . . . . ?
Mg2 N12 C62 N22 -40.9(8) . . . . ?
C22 N12 C62 C52 -16.5(9) . . . . ?
Mg2 N12 C62 C52 139.0(6) . . . . ?
C92 N22 C62 N12 167.0(6) . . . . ?
Mg1 N22 C62 N12 -40.2(8) . . . . ?
C92 N22 C62 C52 -13.0(9) . . . . ?
Mg1 N22 C62 C52 139.8(6) . . . . ?
C72 C52 C62 N12 -164.1(6) . . . . ?
C42 C52 C62 N12 17.8(10) . . . . ?
C72 C52 C62 N22 15.9(10) . . . . ?
C42 C52 C62 N22 -162.3(7) . . . . ?
C42 C52 C72 C82 170.9(7) . . . . ?
C62 C52 C72 C82 -7.0(10) . . . . ?
C52 C72 C82 C92 -3.9(11) . . . . ?
C72 C82 C92 N22 7.1(10) . . . . ?
C72 C82 C92 C102 -164.8(7) . . . . ?
C62 N22 C92 C82 1.4(9) . . . . ?
Mg1 N22 C92 C82 -155.6(5) . . . . ?
C62 N22 C92 C102 174.0(6) . . . . ?
Mg1 N22 C92 C102 16.9(7) . . . . ?
C232 N42 C102 C92 -179.1(6) . . . . ?
Mg1 N42 C102 C92 -6.9(8) . . . . ?
C82 C92 C102 N42 165.4(7) . . . . ?
N22 C92 C102 N42 -6.9(10) . . . . ?
C12 N32 C112 C162 45.4(9) . . . . ?
Mg2 N32 C112 C162 -120.8(7) . . . . ?
C12 N32 C112 C122 -135.6(6) . . . . ?
Mg2 N32 C112 C122 58.2(8) . . . . ?
C162 C112 C122 C132 -3.9(10) . . . . ?
N32 C112 C122 C132 177.0(7) . . . . ?
C162 C112 C122 C172 178.6(6) . . . . ?
N32 C112 C122 C172 -0.5(9) . . . . ?
C112 C122 C132 C142 1.9(11) . . . . ?
C172 C122 C132 C142 179.5(7) . . . . ?
C122 C132 C142 C152 0.4(12) . . . . ?
C132 C142 C152 C162 -0.7(12) . . . . ?
C142 C152 C162 C112 -1.3(11) . . . . ?
C142 C152 C162 C202 174.2(7) . . . . ?
C122 C112 C162 C152 3.6(10) . . . . ?
N32 C112 C162 C152 -177.4(7) . . . . ?
C122 C112 C162 C202 -171.6(6) . . . . ?
N32 C112 C162 C202 7.4(10) . . . . ?
C132 C122 C172 C192 -100.6(8) . . . . ?
C112 C122 C172 C192 76.8(8) . . . . ?
C132 C122 C172 C182 25.6(10) . . . . ?
C112 C122 C172 C182 -156.9(7) . . . . ?
C152 C162 C202 C222 61.9(8) . . . . ?
C112 C162 C202 C222 -122.9(7) . . . . ?
C152 C162 C202 C212 -60.5(8) . . . . ?
C112 C162 C202 C212 114.7(8) . . . . ?
C102 N42 C232 C282 54.8(9) . . . . ?
Mg1 N42 C232 C282 -116.0(6) . . . . ?
C102 N42 C232 C242 -127.9(7) . . . . ?
Mg1 N42 C232 C242 61.4(8) . . . . ?
C282 C232 C242 C252 0.0(10) . . . . ?
N42 C232 C242 C252 -177.4(6) . . . . ?
C282 C232 C242 C292 -178.7(6) . . . . ?
N42 C232 C242 C292 3.9(9) . . . . ?
C232 C242 C252 C262 -1.9(11) . . . . ?
C292 C242 C252 C262 176.8(7) . . . . ?
C242 C252 C262 C272 1.9(12) . . . . ?
C252 C262 C272 C282 0.0(11) . . . . ?
C262 C272 C282 C232 -1.8(11) . . . . ?
C262 C272 C282 C322 178.3(6) . . . . ?
C242 C232 C282 C272 1.8(10) . . . . ?
N42 C232 C282 C272 179.0(6) . . . . ?
C242 C232 C282 C322 -178.3(6) . . . . ?
N42 C232 C282 C322 -1.1(10) . . . . ?
C252 C242 C292 C302 -103.4(8) . . . . ?
C232 C242 C292 C302 75.2(9) . . . . ?
C252 C242 C292 C312 21.3(10) . . . . ?
C232 C242 C292 C312 -160.1(7) . . . . ?
C272 C282 C322 C342 -53.2(8) . . . . ?
C232 C282 C322 C342 126.9(7) . . . . ?
C272 C282 C322 C332 69.4(8) . . . . ?
C232 C282 C322 C332 -110.5(8) . . . . ?

_refine_diff_density_max         0.950
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_l1376a
_database_code_depnum_ccdc_archive 'CCDC 2427532'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 Cl2 Ge N4 Zn, 5(C4 H8 O2)'
_chemical_formula_sum            'C54 H80 Cl2 Ge N4 O10 Zn'
_chemical_formula_weight         1154.08

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
Zn Zn 0.2839 1.4301 '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                   9.4888(4)
_cell_length_b                   15.8244(6)
_cell_length_c                   20.8674(7)
_cell_angle_alpha                95.401(1)
_cell_angle_beta                 101.085(1)
_cell_angle_gamma                101.331(1)
_cell_volume                     2986.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    30620
_cell_measurement_theta_min      0.97
_cell_measurement_theta_max      27.54

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0231765 -0.0581623 0.0057456 0.0063669 0.0122479 0.0484848
-0.1074284 -0.0264689 -0.0068012

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.049
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5372
_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
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62546
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.004
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13729
_reflns_number_gt                9078
_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.1146P)²+8.5689P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         13729
_refine_ls_number_parameters     1006
_refine_ls_number_restraints     3294
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2410
_refine_ls_wR_factor_gt          0.2215
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_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
Ge1 Ge 0.67636(6) 0.27728(4) 0.54245(3) 0.04549(19) Uani 1 1 d . . . . .
Zn1 Zn 0.68353(6) 0.34472(4) 0.68823(3) 0.03363(17) Uani 1 1 d . . . . .
Cl1 Cl 0.6743(2) 0.20556(10) 0.69734(9) 0.0625(4) Uani 1 1 d . . . . .
Cl2 Cl 0.88948(15) 0.43225(10) 0.67813(8) 0.0521(4) Uani 1 1 d . . . . .
N1 N 0.4675(4) 0.2649(3) 0.5320(2) 0.0296(8) Uani 1 1 d . . . . .
N2 N 0.4673(4) 0.3414(3) 0.63310(19) 0.0290(8) Uani 1 1 d . . . . .
N3 N 0.6270(4) 0.2161(3) 0.4584(2) 0.0342(9) Uani 1 1 d . . . . .
N4 N 0.6106(4) 0.4151(3) 0.7586(2) 0.0356(9) Uani 1 1 d . . . . .
C1 C 0.4786(5) 0.1957(3) 0.4304(3) 0.0347(11) Uani 1 1 d . . . . .
H1 H 0.440299 0.165624 0.387023 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3907(5) 0.2216(3) 0.4692(3) 0.0320(10) Uani 1 1 d . . . . .
C3 C 0.2352(6) 0.2104(4) 0.4502(3) 0.0400(12) Uani 1 1 d . . . . .
H3 H 0.184418 0.179730 0.408136 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1594(5) 0.2429(4) 0.4913(3) 0.0381(11) Uani 1 1 d . . . . .
H4 H 0.055273 0.233572 0.478628 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2352(5) 0.2915(3) 0.5541(2) 0.0313(10) Uani 1 1 d . . . . .
C6 C 0.3920(5) 0.2997(3) 0.5745(2) 0.0276(9) Uani 1 1 d . . . . .
C7 C 0.1656(5) 0.3320(3) 0.5966(3) 0.0346(11) Uani 1 1 d . . . . .
H7 H 0.062653 0.328529 0.584253 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2435(5) 0.3773(3) 0.6564(3) 0.0345(11) Uani 1 1 d . . . . .
H8 H 0.196140 0.406240 0.685103 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3926(5) 0.3798(3) 0.6740(2) 0.0318(10) Uani 1 1 d . . . . .
C10 C 0.4772(5) 0.4218(3) 0.7386(3) 0.0355(11) Uani 1 1 d . . . . .
H10 H 0.433105 0.454538 0.766454 0.043 Uiso 1 1 calc R U . . .
C11 C 0.7260(5) 0.1888(3) 0.4201(2) 0.0336(10) Uani 1 1 d . . . . .
C12 C 0.7526(5) 0.1052(3) 0.4223(2) 0.0370(11) Uani 1 1 d D . . . .
C13 C 0.8423(6) 0.0791(4) 0.3825(3) 0.0421(12) Uani 1 1 d . . . . .
H13 H 0.862275 0.022624 0.383230 0.051 Uiso 1 1 calc R U . . .
C14 C 0.9024(6) 0.1320(4) 0.3426(3) 0.0449(13) Uani 1 1 d . . . . .
H14 H 0.961872 0.112010 0.315270 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8768(6) 0.2150(4) 0.3418(3) 0.0420(12) Uani 1 1 d . . . . .
H15 H 0.920207 0.251726 0.314100 0.050 Uiso 1 1 calc R U . . .
C16 C 0.7883(5) 0.2465(3) 0.3809(2) 0.0344(11) Uani 1 1 d D . . . .
C17 C 0.6881(7) 0.0450(3) 0.4664(3) 0.0541(15) Uani 1 1 d D . . . .
H17 H 0.602341 0.066367 0.477722 0.065 Uiso 1 1 calc R U . . .
C18 C 0.6303(11) -0.0482(4) 0.4325(4) 0.092(3) Uani 1 1 d D . . . .
H18A H 0.559797 -0.049002 0.391332 0.138 Uiso 1 1 calc R U . . .
H18B H 0.581271 -0.083111 0.461613 0.138 Uiso 1 1 calc R U . . .
H18C H 0.712481 -0.072459 0.422899 0.138 Uiso 1 1 calc R U . . .
C19 C 0.7982(11) 0.0490(6) 0.5309(4) 0.095(3) Uani 1 1 d D . . . .
H19A H 0.876949 0.020524 0.522410 0.143 Uiso 1 1 calc R U . . .
H19B H 0.748016 0.019173 0.561992 0.143 Uiso 1 1 calc R U . . .
H19C H 0.840503 0.109941 0.549638 0.143 Uiso 1 1 calc R U . . .
C20 C 0.7659(6) 0.3387(3) 0.3820(3) 0.0451(13) Uani 1 1 d D . . . .
H20 H 0.670091 0.340294 0.394826 0.054 Uiso 1 1 calc R U . . .
C21 C 0.7602(9) 0.3697(5) 0.3142(3) 0.077(2) Uani 1 1 d D . . . .
H21A H 0.858941 0.379793 0.304728 0.115 Uiso 1 1 calc R U . . .
H21B H 0.725099 0.423965 0.314275 0.115 Uiso 1 1 calc R U . . .
H21C H 0.692957 0.325165 0.280289 0.115 Uiso 1 1 calc R U . . .
C22 C 0.8882(7) 0.4021(4) 0.4323(3) 0.0630(18) Uani 1 1 d D . . . .
H22A H 0.881577 0.389631 0.476862 0.094 Uiso 1 1 calc R U . . .
H22B H 0.877448 0.461837 0.428155 0.094 Uiso 1 1 calc R U . . .
H22C H 0.984090 0.395638 0.424129 0.094 Uiso 1 1 calc R U . . .
C23 C 0.6935(5) 0.4643(4) 0.8210(3) 0.0406(12) Uani 1 1 d . . . . .
C24 C 0.7292(6) 0.4185(4) 0.8746(3) 0.0515(15) Uani 1 1 d D . . . .
C25 C 0.8049(7) 0.4665(6) 0.9339(3) 0.063(2) Uani 1 1 d . . . . .
H25 H 0.827439 0.437475 0.971147 0.076 Uiso 1 1 calc R U . . .
C26 C 0.8489(8) 0.5563(7) 0.9405(4) 0.079(3) Uani 1 1 d . . . . .
H26 H 0.899790 0.588276 0.982112 0.095 Uiso 1 1 calc R U . . .
C27 C 0.8187(8) 0.5991(5) 0.8865(4) 0.071(2) Uani 1 1 d . . . . .
H27 H 0.852894 0.660392 0.890969 0.085 Uiso 1 1 calc R U . . .
C28 C 0.7391(6) 0.5543(4) 0.8258(3) 0.0563(16) Uani 1 1 d D . . . .
C29 C 0.6867(7) 0.3208(4) 0.8669(3) 0.0616(17) Uani 1 1 d D . . . .
H29A H 0.628168 0.300055 0.820901 0.074 Uiso 0.88(3) 1 calc R U P A 1
H29B H 0.673826 0.298070 0.819251 0.074 Uiso 0.12(3) 1 calc R U P A 2
C30A C 0.592(2) 0.2863(9) 0.9140(9) 0.136(6) Uani 0.88(3) 1 d D U P A 1
H30A H 0.648661 0.302385 0.959517 0.204 Uiso 0.88(3) 1 calc R U P A 1
H30B H 0.561128 0.222745 0.904081 0.204 Uiso 0.88(3) 1 calc R U P A 1
H30C H 0.504423 0.311454 0.908846 0.204 Uiso 0.88(3) 1 calc R U P A 1
C31A C 0.8253(11) 0.2825(8) 0.8751(11) 0.116(5) Uani 0.88(3) 1 d D U P A 1
H31A H 0.886935 0.306151 0.845538 0.174 Uiso 0.88(3) 1 calc R U P A 1
H31B H 0.796198 0.219002 0.864297 0.174 Uiso 0.88(3) 1 calc R U P A 1
H31C H 0.880958 0.297875 0.920862 0.174 Uiso 0.88(3) 1 calc R U P A 1
C30B C 0.540(3) 0.2904(17) 0.887(3) 0.072(14) Uani 0.12(3) 1 d D U P A 2
H30D H 0.558457 0.291169 0.935277 0.108 Uiso 0.12(3) 1 calc R U P A 2
H30E H 0.494124 0.231120 0.865585 0.108 Uiso 0.12(3) 1 calc R U P A 2
H30F H 0.474840 0.329487 0.874326 0.108 Uiso 0.12(3) 1 calc R U P A 2
C31B C 0.806(3) 0.2827(16) 0.907(2) 0.046(12) Uani 0.12(3) 1 d D U P A 2
H31D H 0.897848 0.326894 0.919590 0.069 Uiso 0.12(3) 1 calc R U P A 2
H31E H 0.820768 0.232347 0.879992 0.069 Uiso 0.12(3) 1 calc R U P A 2
H31F H 0.774646 0.264407 0.946462 0.069 Uiso 0.12(3) 1 calc R U P A 2
C32 C 0.7100(7) 0.6051(4) 0.7691(4) 0.069(2) Uani 1 1 d D . . . .
H32 H 0.653310 0.562712 0.729678 0.082 Uiso 1 1 calc R U . . .
C33 C 0.6153(10) 0.6697(7) 0.7823(6) 0.115(4) Uani 1 1 d D . . . .
H33A H 0.522495 0.638501 0.790940 0.172 Uiso 1 1 calc R U . . .
H33B H 0.594710 0.699720 0.743648 0.172 Uiso 1 1 calc R U . . .
H33C H 0.668057 0.712469 0.820655 0.172 Uiso 1 1 calc R U . . .
C34 C 0.8506(8) 0.6520(5) 0.7517(5) 0.084(3) Uani 1 1 d D . . . .
H34A H 0.894971 0.704435 0.783665 0.125 Uiso 1 1 calc R U . . .
H34B H 0.827664 0.668453 0.707390 0.125 Uiso 1 1 calc R U . . .
H34C H 0.919892 0.613418 0.752881 0.125 Uiso 1 1 calc R U . . .
O1A O 0.3937(9) 0.5155(7) 0.9096(5) 0.088(3) Uani 0.603(8) 1 d D U P B 3
O2A O 0.1039(11) 0.4485(7) 0.8443(5) 0.111(4) Uani 0.603(8) 1 d D U P B 3
C35A C 0.3361(8) 0.5420(6) 0.8476(4) 0.046(2) Uani 0.603(8) 1 d D U P B 3
H35A H 0.383810 0.603374 0.847019 0.055 Uiso 0.603(8) 1 calc R U P B 3
H35B H 0.359663 0.505863 0.811406 0.055 Uiso 0.603(8) 1 calc R U P B 3
C36A C 0.1798(10) 0.5333(8) 0.8368(6) 0.073(3) Uani 0.603(8) 1 d D U P B 3
H36A H 0.157831 0.577030 0.868336 0.087 Uiso 0.603(8) 1 calc R U P B 3
H36B H 0.142651 0.545533 0.791703 0.087 Uiso 0.603(8) 1 calc R U P B 3
C37A C 0.1643(9) 0.4247(7) 0.9070(4) 0.049(2) Uani 0.603(8) 1 d D U P B 3
H37A H 0.148132 0.464639 0.943061 0.059 Uiso 0.603(8) 1 calc R U P B 3
H37B H 0.113845 0.364854 0.910512 0.059 Uiso 0.603(8) 1 calc R U P B 3
C38A C 0.3182(10) 0.4293(7) 0.9135(7) 0.082(4) Uani 0.603(8) 1 d D U P B 3
H38A H 0.333856 0.388322 0.878068 0.098 Uiso 0.603(8) 1 calc R U P B 3
H38B H 0.358669 0.411903 0.956386 0.098 Uiso 0.603(8) 1 calc R U P B 3
O1B O 0.3437(14) 0.4810(10) 0.8515(6) 0.086(4) Uani 0.397(8) 1 d D U P B 4
O2B O 0.2126(14) 0.6034(8) 0.9073(6) 0.081(4) Uani 0.397(8) 1 d D U P B 4
C35B C 0.1902(15) 0.4631(9) 0.8508(12) 0.093(6) Uani 0.397(8) 1 d D U P B 4
H35C H 0.172591 0.435591 0.890064 0.112 Uiso 0.397(8) 1 calc R U P B 4
H35D H 0.136316 0.421773 0.811070 0.112 Uiso 0.397(8) 1 calc R U P B 4
C36B C 0.1360(16) 0.5414(11) 0.8507(9) 0.082(6) Uani 0.397(8) 1 d D U P B 4
H36C H 0.029552 0.527474 0.850640 0.099 Uiso 0.397(8) 1 calc R U P B 4
H36D H 0.148364 0.566987 0.810113 0.099 Uiso 0.397(8) 1 calc R U P B 4
C37B C 0.3667(15) 0.6214(9) 0.9090(10) 0.092(6) Uani 0.397(8) 1 d D U P B 4
H37C H 0.385578 0.652203 0.871343 0.111 Uiso 0.397(8) 1 calc R U P B 4
H37D H 0.419140 0.660588 0.950088 0.111 Uiso 0.397(8) 1 calc R U P B 4
C38B C 0.4237(17) 0.5450(12) 0.9063(11) 0.096(7) Uani 0.397(8) 1 d D U P B 4
H38C H 0.420122 0.519586 0.947707 0.115 Uiso 0.397(8) 1 calc R U P B 4
H38D H 0.528069 0.560695 0.903045 0.115 Uiso 0.397(8) 1 calc R U P B 4
O3A O 0.0903(7) 0.0753(5) 0.7158(5) 0.074(3) Uani 0.635(11) 1 d D U P C 5
O4A O 0.2337(10) 0.2479(5) 0.7705(5) 0.070(3) Uani 0.635(11) 1 d D U P C 5
C39A C 0.0395(14) 0.1510(7) 0.6972(6) 0.086(4) Uani 0.635(11) 1 d D U P C 5
H39A H -0.068641 0.135556 0.680977 0.103 Uiso 0.635(11) 1 calc R U P C 5
H39B H 0.084424 0.171795 0.660874 0.103 Uiso 0.635(11) 1 calc R U P C 5
C40A C 0.0771(11) 0.2196(7) 0.7521(6) 0.073(4) Uani 0.635(11) 1 d D U P C 5
H40A H 0.032480 0.268840 0.739581 0.087 Uiso 0.635(11) 1 calc R U P C 5
H40B H 0.038512 0.198073 0.789745 0.087 Uiso 0.635(11) 1 calc R U P C 5
C41A C 0.2982(13) 0.1776(7) 0.7887(8) 0.092(4) Uani 0.635(11) 1 d D U P C 5
H41A H 0.404499 0.194189 0.789051 0.110 Uiso 0.635(11) 1 calc R U P C 5
H41B H 0.289304 0.170346 0.834507 0.110 Uiso 0.635(11) 1 calc R U P C 5
C42A C 0.2412(11) 0.0972(7) 0.7498(8) 0.087(4) Uani 0.635(11) 1 d D U P C 5
H42A H 0.256789 0.051833 0.778384 0.104 Uiso 0.635(11) 1 calc R U P C 5
H42B H 0.301567 0.092636 0.716399 0.104 Uiso 0.635(11) 1 calc R U P C 5
O3B O 0.0033(17) 0.1329(11) 0.7517(10) 0.105(6) Uani 0.365(11) 1 d D U P C 6
O4B O 0.2977(15) 0.1792(11) 0.7378(10) 0.091(5) Uani 0.365(11) 1 d D U P C 6
C39B C 0.097(2) 0.0728(12) 0.7521(15) 0.092(7) Uani 0.365(11) 1 d D U P C 6
H39C H 0.037467 0.013721 0.734369 0.110 Uiso 0.365(11) 1 calc R U P C 6
H39D H 0.148223 0.071691 0.798031 0.110 Uiso 0.365(11) 1 calc R U P C 6
C40B C 0.205(2) 0.0960(12) 0.7134(14) 0.131(8) Uani 0.365(11) 1 d D U P C 6
H40C H 0.265244 0.051832 0.713250 0.157 Uiso 0.365(11) 1 calc R U P C 6
H40D H 0.153461 0.096115 0.667313 0.157 Uiso 0.365(11) 1 calc R U P C 6
C41B C 0.2133(19) 0.2416(10) 0.7518(16) 0.076(7) Uani 0.365(11) 1 d D U P C 6
H41C H 0.228779 0.256751 0.800137 0.091 Uiso 0.365(11) 1 calc R U P C 6
H41D H 0.248016 0.295360 0.733326 0.091 Uiso 0.365(11) 1 calc R U P C 6
C42B C 0.0601(18) 0.2090(12) 0.7246(13) 0.079(6) Uani 0.365(11) 1 d D U P C 6
H42C H 0.044455 0.194724 0.676152 0.095 Uiso 0.365(11) 1 calc R U P C 6
H42D H 0.005804 0.254626 0.733669 0.095 Uiso 0.365(11) 1 calc R U P C 6
O5A O 0.3816(14) 0.1093(7) 0.2701(6) 0.100(4) Uani 0.566(14) 1 d D U P D 7
O6A O 0.2328(19) -0.0287(11) 0.1727(8) 0.140(6) Uani 0.566(14) 1 d D U P D 7
C43A C 0.4276(19) 0.0280(10) 0.2659(8) 0.104(5) Uani 0.566(14) 1 d D U P D 7
H43A H 0.535952 0.039303 0.280588 0.125 Uiso 0.566(14) 1 calc R U P D 7
H43B H 0.383677 -0.008707 0.295991 0.125 Uiso 0.566(14) 1 calc R U P D 7
C44A C 0.3853(19) -0.0179(13) 0.2007(9) 0.116(6) Uani 0.566(14) 1 d D U P D 7
H44A H 0.443303 0.013956 0.172361 0.139 Uiso 0.566(14) 1 calc R U P D 7
H44B H 0.409403 -0.075978 0.201546 0.139 Uiso 0.566(14) 1 calc R U P D 7
C45A C 0.1884(19) 0.0525(12) 0.1788(8) 0.135(7) Uani 0.566(14) 1 d D U P D 7
H45A H 0.236275 0.091385 0.151018 0.163 Uiso 0.566(14) 1 calc R U P D 7
H45B H 0.080576 0.042280 0.162481 0.163 Uiso 0.566(14) 1 calc R U P D 7
C46A C 0.2265(14) 0.0939(11) 0.2454(9) 0.109(5) Uani 0.566(14) 1 d D U P D 7
H46A H 0.174784 0.056600 0.273019 0.131 Uiso 0.566(14) 1 calc R U P D 7
H46B H 0.194708 0.149908 0.247723 0.131 Uiso 0.566(14) 1 calc R U P D 7
O5B O 0.3610(18) 0.0690(12) 0.2885(7) 0.106(6) Uani 0.434(14) 1 d D U P D 8
O6B O 0.2917(17) -0.0223(11) 0.1621(6) 0.090(5) Uani 0.434(14) 1 d D U P D 8
C43B C 0.2142(17) 0.0477(15) 0.2500(10) 0.112(7) Uani 0.434(14) 1 d D U P D 8
H43C H 0.196635 0.095813 0.224621 0.134 Uiso 0.434(14) 1 calc R U P D 8
H43D H 0.143748 0.040341 0.279455 0.134 Uiso 0.434(14) 1 calc R U P D 8
C44B C 0.1902(16) -0.0310(12) 0.2055(9) 0.091(6) Uani 0.434(14) 1 d D U P D 8
H44C H 0.088050 -0.044654 0.179064 0.109 Uiso 0.434(14) 1 calc R U P D 8
H44D H 0.203172 -0.079708 0.230914 0.109 Uiso 0.434(14) 1 calc R U P D 8
C45B C 0.4384(16) 0.0001(13) 0.2004(9) 0.086(6) Uani 0.434(14) 1 d D U P D 8
H45C H 0.508276 0.008176 0.170715 0.103 Uiso 0.434(14) 1 calc R U P D 8
H45D H 0.457350 -0.048234 0.225341 0.103 Uiso 0.434(14) 1 calc R U P D 8
C46B C 0.4635(16) 0.0778(12) 0.2455(8) 0.089(6) Uani 0.434(14) 1 d D U P D 8
H46C H 0.452324 0.127256 0.220653 0.107 Uiso 0.434(14) 1 calc R U P D 8
H46D H 0.565381 0.090345 0.272163 0.107 Uiso 0.434(14) 1 calc R U P D 8
O7A O 0.2872(15) 0.2359(10) 1.0073(8) 0.104(6) Uani 0.407(13) 1 d D U P E 9
O8A O 0.0145(19) 0.1204(13) 0.9643(9) 0.147(8) Uani 0.407(13) 1 d D U P E 9
C47A C 0.201(2) 0.2019(11) 1.0524(7) 0.081(6) Uani 0.407(13) 1 d D U P E 9
H47A H 0.268233 0.196806 1.093799 0.098 Uiso 0.407(13) 1 calc R U P E 9
H47B H 0.140436 0.243189 1.063030 0.098 Uiso 0.407(13) 1 calc R U P E 9
C48A C 0.108(3) 0.1191(13) 1.0265(9) 0.123(8) Uani 0.407(13) 1 d D U P E 9
H48A H 0.046166 0.100597 1.058104 0.148 Uiso 0.407(13) 1 calc R U P E 9
H48B H 0.168815 0.075935 1.021296 0.148 Uiso 0.407(13) 1 calc R U P E 9
C49A C 0.098(3) 0.1533(15) 0.9187(8) 0.125(8) Uani 0.407(13) 1 d D U P E 9
H49A H 0.156549 0.111091 0.906958 0.150 Uiso 0.407(13) 1 calc R U P E 9
H49B H 0.030186 0.159560 0.877885 0.150 Uiso 0.407(13) 1 calc R U P E 9
C50A C 0.194(2) 0.2348(12) 0.9449(8) 0.095(6) Uani 0.407(13) 1 d D U P E 9
H50A H 0.134290 0.278953 0.949126 0.114 Uiso 0.407(13) 1 calc R U P E 9
H50B H 0.256343 0.251987 0.913202 0.114 Uiso 0.407(13) 1 calc R U P E 9
O7B O 0.120(3) 0.1298(18) 0.9395(10) 0.238(10) Uani 0.593(13) 1 d D U P E 10
O8B O 0.356(2) 0.1774(18) 1.0278(13) 0.245(10) Uani 0.593(13) 1 d D U P E 10
C47B C 0.139(3) 0.2156(17) 0.9736(17) 0.228(11) Uani 0.593(13) 1 d D U P E 10
H47C H 0.114547 0.255330 0.941385 0.274 Uiso 0.593(13) 1 calc R U P E 10
H47D H 0.071494 0.214528 1.004257 0.274 Uiso 0.593(13) 1 calc R U P E 10
C48B C 0.288(4) 0.2474(14) 1.0098(19) 0.243(12) Uani 0.593(13) 1 d D U P E 10
H48C H 0.288032 0.285840 1.050202 0.292 Uiso 0.593(13) 1 calc R U P E 10
H48D H 0.344836 0.282273 0.982714 0.292 Uiso 0.593(13) 1 calc R U P E 10
C49B C 0.250(4) 0.1089(19) 1.0429(12) 0.246(12) Uani 0.593(13) 1 d D U P E 10
H49C H 0.207059 0.132142 1.078514 0.295 Uiso 0.593(13) 1 calc R U P E 10
H49D H 0.300413 0.063404 1.059300 0.295 Uiso 0.593(13) 1 calc R U P E 10
C50B C 0.135(3) 0.0706(14) 0.9870(15) 0.194(10) Uani 0.593(13) 1 d D U P E 10
H50C H 0.040879 0.054311 1.001421 0.233 Uiso 0.593(13) 1 calc R U P E 10
H50D H 0.156423 0.017024 0.966351 0.233 Uiso 0.593(13) 1 calc R U P E 10
O9 O 0.4312(19) 0.5661(12) 0.5146(8) 0.081(5) Uani 0.5 1 d D U P F -11
O10 O 0.6015(16) 0.4414(10) 0.5027(7) 0.059(3) Uani 0.5 1 d D U P F -11
C51 C 0.5462(19) 0.5559(12) 0.5671(7) 0.066(4) Uani 0.5 1 d D U P F -11
H51A H 0.589563 0.612784 0.594867 0.079 Uiso 0.5 1 calc R U P F -11
H51B H 0.503469 0.515152 0.595102 0.079 Uiso 0.5 1 calc R U P F -11
C52 C 0.6600(17) 0.5236(12) 0.5433(9) 0.067(4) Uani 0.5 1 d D U P F -11
H52A H 0.707136 0.565809 0.517460 0.080 Uiso 0.5 1 calc R U P F -11
H52B H 0.736095 0.517096 0.581080 0.080 Uiso 0.5 1 calc R U P F -11
C53 C 0.4859(19) 0.4512(14) 0.4499(8) 0.071(5) Uani 0.5 1 d D U P F -11
H53A H 0.528324 0.491723 0.421721 0.086 Uiso 0.5 1 calc R U P F -11
H53B H 0.442422 0.394167 0.422412 0.086 Uiso 0.5 1 calc R U P F -11
C54 C 0.3717(16) 0.4839(12) 0.4740(9) 0.062(4) Uani 0.5 1 d D U P F -11
H54A H 0.295666 0.490606 0.436222 0.075 Uiso 0.5 1 calc R U P F -11
H54B H 0.324396 0.441729 0.499782 0.075 Uiso 0.5 1 calc R U P F -11
O11A O 0.587(3) 0.117(3) 0.0755(19) 0.161(10) Uani 0.25 1 d D U P G 12
O12A O 0.897(3) 0.169(2) 0.121(2) 0.154(10) Uani 0.25 1 d D U P G 12
C55A C 0.663(4) 0.206(2) 0.094(2) 0.156(11) Uani 0.25 1 d D U P G 12
H55A H 0.609358 0.243005 0.067366 0.187 Uiso 0.25 1 calc R U P G 12
H55B H 0.666284 0.224001 0.140835 0.187 Uiso 0.25 1 calc R U P G 12
C56A C 0.810(4) 0.219(3) 0.084(2) 0.159(11) Uani 0.25 1 d D U P G 12
H56A H 0.857925 0.281382 0.095596 0.191 Uiso 0.25 1 calc R U P G 12
H56B H 0.806400 0.202840 0.036177 0.191 Uiso 0.25 1 calc R U P G 12
C57A C 0.804(4) 0.109(3) 0.1506(18) 0.151(11) Uani 0.25 1 d D U P G 12
H57A H 0.860927 0.067213 0.169508 0.182 Uiso 0.25 1 calc R U P G 12
H57B H 0.774772 0.140679 0.187047 0.182 Uiso 0.25 1 calc R U P G 12
C58A C 0.676(4) 0.0617(18) 0.104(3) 0.152(11) Uani 0.25 1 d D U P G 12
H58A H 0.617357 0.020202 0.126961 0.182 Uiso 0.25 1 calc R U P G 12
H58B H 0.706247 0.027647 0.069146 0.182 Uiso 0.25 1 calc R U P G 12
O11B O 0.747(5) 0.134(3) 0.0356(15) 0.182(11) Uani 0.25 1 d D U P H 13
O12B O 0.750(5) 0.183(2) 0.1610(16) 0.163(11) Uani 0.25 1 d D U P H 13
C55B C 0.887(4) 0.160(4) 0.081(2) 0.176(12) Uani 0.25 1 d D U P H 13
H55C H 0.955073 0.124786 0.067820 0.211 Uiso 0.25 1 calc R U P H 13
H55D H 0.930359 0.221983 0.078722 0.211 Uiso 0.25 1 calc R U P H 13
C56B C 0.872(4) 0.150(3) 0.1464(18) 0.163(12) Uani 0.25 1 d D U P H 13
H56C H 0.963532 0.180924 0.177920 0.196 Uiso 0.25 1 calc R U P H 13
H56D H 0.856680 0.087272 0.151619 0.196 Uiso 0.25 1 calc R U P H 13
C57B C 0.617(4) 0.130(4) 0.121(2) 0.170(12) Uani 0.25 1 d D U P H 13
H57C H 0.569325 0.089076 0.148067 0.204 Uiso 0.25 1 calc R U P H 13
H57D H 0.548107 0.166939 0.105877 0.204 Uiso 0.25 1 calc R U P H 13
C58B C 0.645(5) 0.081(3) 0.0657(19) 0.162(12) Uani 0.25 1 d D U P H 13
H58C H 0.551589 0.058256 0.032980 0.194 Uiso 0.25 1 calc R U P H 13
H58D H 0.685278 0.031336 0.079967 0.194 Uiso 0.25 1 calc R U P H 13


_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
Ge1 N3 1.850(4) . ?
Ge1 N1 1.920(4) . ?
Zn1 N4 2.065(4) . ?
Zn1 N2 2.138(4) . ?
Zn1 Cl1 2.2142(16) . ?
Zn1 Cl2 2.2207(15) . ?
N1 C6 1.381(6) . ?
N1 C2 1.410(6) . ?
N2 C6 1.330(6) . ?
N2 C9 1.381(6) . ?
N3 C1 1.378(6) . ?
N3 C11 1.444(6) . ?
N4 C10 1.283(6) . ?
N4 C23 1.448(7) . ?
C1 C2 1.361(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.422(7) . ?
C3 C4 1.349(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.434(7) . ?
C4 H4 0.9500 . ?
C5 C7 1.386(7) . ?
C5 C6 1.443(6) . ?
C7 C8 1.373(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.452(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(7) . ?
C11 C16 1.403(7) . ?
C12 C13 1.389(7) . ?
C12 C17 1.510(6) . ?
C13 C14 1.359(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(7) . ?
C15 H15 0.9500 . ?
C16 C20 1.513(6) . ?
C17 C18 1.520(6) . ?
C17 C19 1.525(7) . ?
C17 H17 1.0000 . ?
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 C22 1.527(6) . ?
C20 C21 1.536(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.392(9) . ?
C23 C24 1.411(8) . ?
C24 C25 1.375(9) . ?
C24 C29 1.505(7) . ?
C25 C26 1.385(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(9) . ?
C27 H27 0.9500 . ?
C28 C32 1.506(7) . ?
C29 C30A 1.526(7) . ?
C29 C31B 1.527(8) . ?
C29 C30B 1.532(8) . ?
C29 C31A 1.541(7) . ?
C29 H29A 1.0000 . ?
C29 H29B 1.0000 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 C34 1.520(6) . ?
C32 C33 1.526(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O1A C38A 1.428(7) . ?
O1A C35A 1.438(7) . ?
O2A C36A 1.430(7) . ?
O2A C37A 1.439(7) . ?
C35A C36A 1.434(8) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.427(8) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
O1B C35B 1.425(8) . ?
O1B C38B 1.433(8) . ?
O2B C37B 1.426(8) . ?
O2B C36B 1.434(8) . ?
C35B C36B 1.431(9) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.420(9) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
O3A C42A 1.429(7) . ?
O3A C39A 1.436(7) . ?
O4A C41A 1.420(7) . ?
O4A C40A 1.429(7) . ?
C39A C40A 1.439(9) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C42A 1.392(8) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
O3B C39B 1.426(8) . ?
O3B C42B 1.433(8) . ?
O4B C40B 1.420(8) . ?
O4B C41B 1.431(8) . ?
C39B C40B 1.430(9) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.426(9) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
O5A C46A 1.427(8) . ?
O5A C43A 1.437(7) . ?
O6A C44A 1.423(8) . ?
O6A C45A 1.430(8) . ?
C43A C44A 1.424(9) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.427(9) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
O5B C43B 1.426(8) . ?
O5B C46B 1.441(8) . ?
O6B C45B 1.424(8) . ?
O6B C44B 1.440(8) . ?
C43B C44B 1.434(9) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.427(9) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
O7A C50A 1.423(8) . ?
O7A C47A 1.434(8) . ?
O8A C49A 1.424(8) . ?
O8A C48A 1.427(8) . ?
C47A C48A 1.422(9) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C50A 1.417(9) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
O7B C50B 1.432(8) . ?
O7B C47B 1.433(8) . ?
O8B C49B 1.427(8) . ?
O8B C48B 1.434(8) . ?
C47B C48B 1.429(9) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B C50B 1.429(9) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
O9 C54 1.432(7) . ?
O9 C51 1.435(7) . ?
O10 C52 1.430(7) . ?
O10 C53 1.441(7) . ?
C51 C52 1.432(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.439(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O11A C55A 1.429(8) . ?
O11A C58A 1.429(8) . ?
O12A C56A 1.428(8) . ?
O12A C57A 1.429(8) . ?
C55A C56A 1.425(9) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C57A C58A 1.420(9) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
O11B C58B 1.427(8) . ?
O11B C55B 1.435(8) . ?
O12B C57B 1.431(8) . ?
O12B C56B 1.432(8) . ?
C55B C56B 1.428(9) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B C58B 1.427(9) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B H58C 0.9900 . ?
C58B H58D 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
N3 Ge1 N1 84.15(17) . . ?
N4 Zn1 N2 81.31(16) . . ?
N4 Zn1 Cl1 116.78(14) . . ?
N2 Zn1 Cl1 102.10(12) . . ?
N4 Zn1 Cl2 103.98(13) . . ?
N2 Zn1 Cl2 125.58(12) . . ?
Cl1 Zn1 Cl2 121.04(7) . . ?
C6 N1 C2 119.7(4) . . ?
C6 N1 Ge1 128.3(3) . . ?
C2 N1 Ge1 111.7(3) . . ?
C6 N2 C9 118.3(4) . . ?
C6 N2 Zn1 132.4(3) . . ?
C9 N2 Zn1 108.3(3) . . ?
C1 N3 C11 118.1(4) . . ?
C1 N3 Ge1 114.7(3) . . ?
C11 N3 Ge1 127.3(3) . . ?
C10 N4 C23 118.3(4) . . ?
C10 N4 Zn1 112.3(3) . . ?
C23 N4 Zn1 128.9(3) . . ?
C2 C1 N3 115.4(5) . . ?
C2 C1 H1 122.3 . . ?
N3 C1 H1 122.3 . . ?
C1 C2 N1 114.1(4) . . ?
C1 C2 C3 125.4(5) . . ?
N1 C2 C3 120.5(4) . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C7 C5 C4 123.3(4) . . ?
C7 C5 C6 117.7(5) . . ?
C4 C5 C6 119.0(4) . . ?
N2 C6 N1 118.5(4) . . ?
N2 C6 C5 121.7(4) . . ?
N1 C6 C5 119.7(4) . . ?
C8 C7 C5 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C5 C7 H7 119.6 . . ?
C7 C8 C9 118.5(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N2 C9 C8 122.9(4) . . ?
N2 C9 C10 116.8(4) . . ?
C8 C9 C10 120.3(4) . . ?
N4 C10 C9 120.8(4) . . ?
N4 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C16 122.7(4) . . ?
C12 C11 N3 118.7(4) . . ?
C16 C11 N3 118.6(4) . . ?
C13 C12 C11 117.5(5) . . ?
C13 C12 C17 120.6(5) . . ?
C11 C12 C17 121.9(5) . . ?
C14 C13 C12 121.9(5) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 121.8(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C15 116.3(4) . . ?
C11 C16 C20 122.2(4) . . ?
C15 C16 C20 121.5(5) . . ?
C12 C17 C18 112.8(5) . . ?
C12 C17 C19 111.1(5) . . ?
C18 C17 C19 111.1(6) . . ?
C12 C17 H17 107.2 . . ?
C18 C17 H17 107.2 . . ?
C19 C17 H17 107.2 . . ?
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 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C22 111.4(4) . . ?
C16 C20 C21 111.9(5) . . ?
C22 C20 C21 108.5(5) . . ?
C16 C20 H20 108.3 . . ?
C22 C20 H20 108.3 . . ?
C21 C20 H20 108.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 122.3(5) . . ?
C28 C23 N4 119.3(5) . . ?
C24 C23 N4 118.4(5) . . ?
C25 C24 C23 117.6(6) . . ?
C25 C24 C29 121.3(6) . . ?
C23 C24 C29 121.1(5) . . ?
C24 C25 C26 121.4(7) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 121.3(7) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C23 117.6(6) . . ?
C27 C28 C32 118.4(6) . . ?
C23 C28 C32 124.0(5) . . ?
C24 C29 C30A 113.5(7) . . ?
C24 C29 C31B 111.7(11) . . ?
C24 C29 C30B 110.9(11) . . ?
C31B C29 C30B 109.6(12) . . ?
C24 C29 C31A 110.2(6) . . ?
C30A C29 C31A 110.0(8) . . ?
C24 C29 H29A 107.6 . . ?
C30A C29 H29A 107.6 . . ?
C31A C29 H29A 107.6 . . ?
C24 C29 H29B 108.2 . . ?
C31B C29 H29B 108.2 . . ?
C30B C29 H29B 108.2 . . ?
C29 C30A H30A 109.5 . . ?
C29 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29 C31A H31A 109.5 . . ?
C29 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29 C30B H30D 109.5 . . ?
C29 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29 C31B H31D 109.5 . . ?
C29 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C28 C32 C34 112.7(6) . . ?
C28 C32 C33 111.6(6) . . ?
C34 C32 C33 110.0(6) . . ?
C28 C32 H32 107.4 . . ?
C34 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38A O1A C35A 110.3(8) . . ?
C36A O2A C37A 110.8(8) . . ?
C36A C35A O1A 111.4(7) . . ?
C36A C35A H35A 109.4 . . ?
O1A C35A H35A 109.4 . . ?
C36A C35A H35B 109.4 . . ?
O1A C35A H35B 109.4 . . ?
H35A C35A H35B 108.0 . . ?
O2A C36A C35A 112.8(8) . . ?
O2A C36A H36A 109.0 . . ?
C35A C36A H36A 109.0 . . ?
O2A C36A H36B 109.0 . . ?
C35A C36A H36B 109.0 . . ?
H36A C36A H36B 107.8 . . ?
C38A C37A O2A 109.9(7) . . ?
C38A C37A H37A 109.7 . . ?
O2A C37A H37A 109.7 . . ?
C38A C37A H37B 109.7 . . ?
O2A C37A H37B 109.7 . . ?
H37A C37A H37B 108.2 . . ?
C37A C38A O1A 110.7(8) . . ?
C37A C38A H38A 109.5 . . ?
O1A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
O1A C38A H38B 109.5 . . ?
H38A C38A H38B 108.1 . . ?
C35B O1B C38B 110.7(10) . . ?
C37B O2B C36B 109.8(9) . . ?
O1B C35B C36B 110.8(10) . . ?
O1B C35B H35C 109.5 . . ?
C36B C35B H35C 109.5 . . ?
O1B C35B H35D 109.5 . . ?
C36B C35B H35D 109.5 . . ?
H35C C35B H35D 108.1 . . ?
C35B C36B O2B 111.2(10) . . ?
C35B C36B H36C 109.4 . . ?
O2B C36B H36C 109.4 . . ?
C35B C36B H36D 109.4 . . ?
O2B C36B H36D 109.4 . . ?
H36C C36B H36D 108.0 . . ?
C38B C37B O2B 112.6(10) . . ?
C38B C37B H37C 109.1 . . ?
O2B C37B H37C 109.1 . . ?
C38B C37B H37D 109.1 . . ?
O2B C37B H37D 109.1 . . ?
H37C C37B H37D 107.8 . . ?
C37B C38B O1B 112.6(10) . . ?
C37B C38B H38C 109.1 . . ?
O1B C38B H38C 109.1 . . ?
C37B C38B H38D 109.1 . . ?
O1B C38B H38D 109.1 . . ?
H38C C38B H38D 107.8 . . ?
C42A O3A C39A 111.5(7) . . ?
C41A O4A C40A 110.1(8) . . ?
O3A C39A C40A 111.1(8) . . ?
O3A C39A H39A 109.4 . . ?
C40A C39A H39A 109.4 . . ?
O3A C39A H39B 109.4 . . ?
C40A C39A H39B 109.4 . . ?
H39A C39A H39B 108.0 . . ?
O4A C40A C39A 108.9(8) . . ?
O4A C40A H40A 109.9 . . ?
C39A C40A H40A 109.9 . . ?
O4A C40A H40B 109.9 . . ?
C39A C40A H40B 109.9 . . ?
H40A C40A H40B 108.3 . . ?
C42A C41A O4A 117.3(8) . . ?
C42A C41A H41A 108.0 . . ?
O4A C41A H41A 108.0 . . ?
C42A C41A H41B 108.0 . . ?
O4A C41A H41B 108.0 . . ?
H41A C41A H41B 107.2 . . ?
C41A C42A O3A 119.7(7) . . ?
C41A C42A H42A 107.4 . . ?
O3A C42A H42A 107.4 . . ?
C41A C42A H42B 107.4 . . ?
O3A C42A H42B 107.4 . . ?
H42A C42A H42B 106.9 . . ?
C39B O3B C42B 111.0(9) . . ?
C40B O4B C41B 110.8(10) . . ?
O3B C39B C40B 111.3(10) . . ?
O3B C39B H39C 109.4 . . ?
C40B C39B H39C 109.4 . . ?
O3B C39B H39D 109.4 . . ?
C40B C39B H39D 109.4 . . ?
H39C C39B H39D 108.0 . . ?
O4B C40B C39B 112.1(11) . . ?
O4B C40B H40C 109.2 . . ?
C39B C40B H40C 109.2 . . ?
O4B C40B H40D 109.2 . . ?
C39B C40B H40D 109.2 . . ?
H40C C40B H40D 107.9 . . ?
C42B C41B O4B 111.6(10) . . ?
C42B C41B H41C 109.3 . . ?
O4B C41B H41C 109.3 . . ?
C42B C41B H41D 109.3 . . ?
O4B C41B H41D 109.3 . . ?
H41C C41B H41D 108.0 . . ?
C41B C42B O3B 111.4(11) . . ?
C41B C42B H42C 109.3 . . ?
O3B C42B H42C 109.3 . . ?
C41B C42B H42D 109.3 . . ?
O3B C42B H42D 109.3 . . ?
H42C C42B H42D 108.0 . . ?
C46A O5A C43A 109.4(9) . . ?
C44A O6A C45A 111.0(10) . . ?
C44A C43A O5A 112.3(10) . . ?
C44A C43A H43A 109.1 . . ?
O5A C43A H43A 109.1 . . ?
C44A C43A H43B 109.1 . . ?
O5A C43A H43B 109.1 . . ?
H43A C43A H43B 107.9 . . ?
O6A C44A C43A 113.1(10) . . ?
O6A C44A H44A 109.0 . . ?
C43A C44A H44A 109.0 . . ?
O6A C44A H44B 109.0 . . ?
C43A C44A H44B 109.0 . . ?
H44A C44A H44B 107.8 . . ?
C46A C45A O6A 111.8(10) . . ?
C46A C45A H45A 109.2 . . ?
O6A C45A H45A 109.2 . . ?
C46A C45A H45B 109.2 . . ?
O6A C45A H45B 109.2 . . ?
H45A C45A H45B 107.9 . . ?
C45A C46A O5A 110.3(9) . . ?
C45A C46A H46A 109.6 . . ?
O5A C46A H46A 109.6 . . ?
C45A C46A H46B 109.6 . . ?
O5A C46A H46B 109.6 . . ?
H46A C46A H46B 108.1 . . ?
C43B O5B C46B 109.4(10) . . ?
C45B O6B C44B 109.2(10) . . ?
O5B C43B C44B 110.7(10) . . ?
O5B C43B H43C 109.5 . . ?
C44B C43B H43C 109.5 . . ?
O5B C43B H43D 109.5 . . ?
C44B C43B H43D 109.5 . . ?
H43C C43B H43D 108.1 . . ?
C43B C44B O6B 110.7(10) . . ?
C43B C44B H44C 109.5 . . ?
O6B C44B H44C 109.5 . . ?
C43B C44B H44D 109.5 . . ?
O6B C44B H44D 109.5 . . ?
H44C C44B H44D 108.1 . . ?
O6B C45B C46B 111.8(10) . . ?
O6B C45B H45C 109.3 . . ?
C46B C45B H45C 109.3 . . ?
O6B C45B H45D 109.3 . . ?
C46B C45B H45D 109.3 . . ?
H45C C45B H45D 107.9 . . ?
C45B C46B O5B 110.7(10) . . ?
C45B C46B H46C 109.5 . . ?
O5B C46B H46C 109.5 . . ?
C45B C46B H46D 109.5 . . ?
O5B C46B H46D 109.5 . . ?
H46C C46B H46D 108.1 . . ?
C50A O7A C47A 110.1(10) . . ?
C49A O8A C48A 111.1(11) . . ?
C48A C47A O7A 112.6(10) . . ?
C48A C47A H47A 109.1 . . ?
O7A C47A H47A 109.1 . . ?
C48A C47A H47B 109.1 . . ?
O7A C47A H47B 109.1 . . ?
H47A C47A H47B 107.8 . . ?
C47A C48A O8A 112.1(10) . . ?
C47A C48A H48A 109.2 . . ?
O8A C48A H48A 109.2 . . ?
C47A C48A H48B 109.2 . . ?
O8A C48A H48B 109.2 . . ?
H48A C48A H48B 107.9 . . ?
C50A C49A O8A 111.9(11) . . ?
C50A C49A H49A 109.2 . . ?
O8A C49A H49A 109.2 . . ?
C50A C49A H49B 109.2 . . ?
O8A C49A H49B 109.2 . . ?
H49A C49A H49B 107.9 . . ?
C49A C50A O7A 114.3(10) . . ?
C49A C50A H50A 108.7 . . ?
O7A C50A H50A 108.7 . . ?
C49A C50A H50B 108.7 . . ?
O7A C50A H50B 108.7 . . ?
H50A C50A H50B 107.6 . . ?
C50B O7B C47B 108.9(11) . . ?
C49B O8B C48B 109.8(11) . . ?
C48B C47B O7B 111.0(11) . . ?
C48B C47B H47C 109.4 . . ?
O7B C47B H47C 109.4 . . ?
C48B C47B H47D 109.4 . . ?
O7B C47B H47D 109.4 . . ?
H47C C47B H47D 108.0 . . ?
C47B C48B O8B 111.3(9) . . ?
C47B C48B H48C 109.4 . . ?
O8B C48B H48C 109.4 . . ?
C47B C48B H48D 109.4 . . ?
O8B C48B H48D 109.4 . . ?
H48C C48B H48D 108.0 . . ?
O8B C49B C50B 112.3(11) . . ?
O8B C49B H49C 109.1 . . ?
C50B C49B H49C 109.1 . . ?
O8B C49B H49D 109.1 . . ?
C50B C49B H49D 109.1 . . ?
H49C C49B H49D 107.9 . . ?
C49B C50B O7B 111.0(9) . . ?
C49B C50B H50C 109.4 . . ?
O7B C50B H50C 109.4 . . ?
C49B C50B H50D 109.4 . . ?
O7B C50B H50D 109.4 . . ?
H50C C50B H50D 108.0 . . ?
C54 O9 C51 108.6(9) . . ?
C52 O10 C53 108.6(8) . . ?
C52 C51 O9 112.4(9) . . ?
C52 C51 H51A 109.1 . . ?
O9 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
O9 C51 H51B 109.1 . . ?
H51A C51 H51B 107.9 . . ?
O10 C52 C51 110.8(9) . . ?
O10 C52 H52A 109.5 . . ?
C51 C52 H52A 109.5 . . ?
O10 C52 H52B 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 O10 112.2(9) . . ?
C54 C53 H53A 109.2 . . ?
O10 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
O10 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
O9 C54 C53 110.6(9) . . ?
O9 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
O9 C54 H54B 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C55A O11A C58A 109.8(10) . . ?
C56A O12A C57A 109.6(10) . . ?
C56A C55A O11A 111.5(12) . . ?
C56A C55A H55A 109.3 . . ?
O11A C55A H55A 109.3 . . ?
C56A C55A H55B 109.3 . . ?
O11A C55A H55B 109.3 . . ?
H55A C55A H55B 108.0 . . ?
C55A C56A O12A 112.9(11) . . ?
C55A C56A H56A 109.0 . . ?
O12A C56A H56A 109.0 . . ?
C55A C56A H56B 109.0 . . ?
O12A C56A H56B 109.0 . . ?
H56A C56A H56B 107.8 . . ?
C58A C57A O12A 112.1(12) . . ?
C58A C57A H57A 109.2 . . ?
O12A C57A H57A 109.2 . . ?
C58A C57A H57B 109.2 . . ?
O12A C57A H57B 109.2 . . ?
H57A C57A H57B 107.9 . . ?
C57A C58A O11A 112.7(11) . . ?
C57A C58A H58A 109.0 . . ?
O11A C58A H58A 109.0 . . ?
C57A C58A H58B 109.0 . . ?
O11A C58A H58B 109.0 . . ?
H58A C58A H58B 107.8 . . ?
C58B O11B C55B 109.5(11) . . ?
C57B O12B C56B 108.8(11) . . ?
C56B C55B O11B 110.6(10) . . ?
C56B C55B H55C 109.5 . . ?
O11B C55B H55C 109.5 . . ?
C56B C55B H55D 109.5 . . ?
O11B C55B H55D 109.5 . . ?
H55C C55B H55D 108.1 . . ?
C55B C56B O12B 110.8(12) . . ?
C55B C56B H56C 109.5 . . ?
O12B C56B H56C 109.5 . . ?
C55B C56B H56D 109.5 . . ?
O12B C56B H56D 109.5 . . ?
H56C C56B H56D 108.1 . . ?
C58B C57B O12B 110.9(10) . . ?
C58B C57B H57C 109.4 . . ?
O12B C57B H57C 109.4 . . ?
C58B C57B H57D 109.4 . . ?
O12B C57B H57D 109.4 . . ?
H57C C57B H57D 108.0 . . ?
C57B C58B O11B 111.6(12) . . ?
C57B C58B H58C 109.3 . . ?
O11B C58B H58C 109.3 . . ?
C57B C58B H58D 109.3 . . ?
O11B C58B H58D 109.3 . . ?
H58C C58B H58D 108.0 . . ?

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
N1 Ge1 N3 C1 2.0(4) . . . . ?
N1 Ge1 N3 C11 -178.4(4) . . . . ?
C11 N3 C1 C2 178.8(4) . . . . ?
Ge1 N3 C1 C2 -1.5(6) . . . . ?
N3 C1 C2 N1 -0.3(6) . . . . ?
N3 C1 C2 C3 177.8(5) . . . . ?
C6 N1 C2 C1 175.7(4) . . . . ?
Ge1 N1 C2 C1 1.9(5) . . . . ?
C6 N1 C2 C3 -2.5(7) . . . . ?
Ge1 N1 C2 C3 -176.3(4) . . . . ?
C1 C2 C3 C4 -176.3(5) . . . . ?
N1 C2 C3 C4 1.7(8) . . . . ?
C2 C3 C4 C5 1.8(8) . . . . ?
C3 C4 C5 C7 175.1(5) . . . . ?
C3 C4 C5 C6 -4.4(8) . . . . ?
C9 N2 C6 N1 176.7(4) . . . . ?
Zn1 N2 C6 N1 -16.0(6) . . . . ?
C9 N2 C6 C5 -2.1(6) . . . . ?
Zn1 N2 C6 C5 165.2(3) . . . . ?
C2 N1 C6 N2 -179.0(4) . . . . ?
Ge1 N1 C6 N2 -6.3(6) . . . . ?
C2 N1 C6 C5 -0.1(6) . . . . ?
Ge1 N1 C6 C5 172.6(3) . . . . ?
C7 C5 C6 N2 2.8(7) . . . . ?
C4 C5 C6 N2 -177.7(4) . . . . ?
C7 C5 C6 N1 -176.0(4) . . . . ?
C4 C5 C6 N1 3.5(7) . . . . ?
C4 C5 C7 C8 179.6(5) . . . . ?
C6 C5 C7 C8 -1.0(7) . . . . ?
C5 C7 C8 C9 -1.5(8) . . . . ?
C6 N2 C9 C8 -0.5(7) . . . . ?
Zn1 N2 C9 C8 -170.6(4) . . . . ?
C6 N2 C9 C10 177.6(4) . . . . ?
Zn1 N2 C9 C10 7.5(5) . . . . ?
C7 C8 C9 N2 2.3(8) . . . . ?
C7 C8 C9 C10 -175.7(5) . . . . ?
C23 N4 C10 C9 174.8(5) . . . . ?
Zn1 N4 C10 C9 2.1(6) . . . . ?
N2 C9 C10 N4 -7.0(7) . . . . ?
C8 C9 C10 N4 171.2(5) . . . . ?
C1 N3 C11 C12 -86.2(6) . . . . ?
Ge1 N3 C11 C12 94.3(5) . . . . ?
C1 N3 C11 C16 92.1(6) . . . . ?
Ge1 N3 C11 C16 -87.5(5) . . . . ?
C16 C11 C12 C13 -1.3(8) . . . . ?
N3 C11 C12 C13 176.9(5) . . . . ?
C16 C11 C12 C17 178.1(5) . . . . ?
N3 C11 C12 C17 -3.7(7) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
C17 C12 C13 C14 -179.7(5) . . . . ?
C12 C13 C14 C15 1.2(8) . . . . ?
C13 C14 C15 C16 -0.7(8) . . . . ?
C12 C11 C16 C15 1.8(7) . . . . ?
N3 C11 C16 C15 -176.4(4) . . . . ?
C12 C11 C16 C20 -176.4(5) . . . . ?
N3 C11 C16 C20 5.4(7) . . . . ?
C14 C15 C16 C11 -0.8(8) . . . . ?
C14 C15 C16 C20 177.4(5) . . . . ?
C13 C12 C17 C18 -42.7(8) . . . . ?
C11 C12 C17 C18 137.9(6) . . . . ?
C13 C12 C17 C19 82.8(7) . . . . ?
C11 C12 C17 C19 -96.6(7) . . . . ?
C11 C16 C20 C22 91.9(6) . . . . ?
C15 C16 C20 C22 -86.2(6) . . . . ?
C11 C16 C20 C21 -146.5(5) . . . . ?
C15 C16 C20 C21 35.4(7) . . . . ?
C10 N4 C23 C28 -71.5(7) . . . . ?
Zn1 N4 C23 C28 99.8(5) . . . . ?
C10 N4 C23 C24 110.5(6) . . . . ?
Zn1 N4 C23 C24 -78.2(6) . . . . ?
C28 C23 C24 C25 3.6(8) . . . . ?
N4 C23 C24 C25 -178.5(5) . . . . ?
C28 C23 C24 C29 -176.1(5) . . . . ?
N4 C23 C24 C29 1.8(7) . . . . ?
C23 C24 C25 C26 -2.1(9) . . . . ?
C29 C24 C25 C26 177.6(6) . . . . ?
C24 C25 C26 C27 -0.9(10) . . . . ?
C25 C26 C27 C28 2.7(11) . . . . ?
C26 C27 C28 C23 -1.2(10) . . . . ?
C26 C27 C28 C32 179.9(6) . . . . ?
C24 C23 C28 C27 -2.0(8) . . . . ?
N4 C23 C28 C27 -179.9(5) . . . . ?
C24 C23 C28 C32 176.8(5) . . . . ?
N4 C23 C28 C32 -1.1(8) . . . . ?
C25 C24 C29 C30A 57.8(12) . . . . ?
C23 C24 C29 C30A -122.5(11) . . . . ?
C25 C24 C29 C31B -37(2) . . . . ?
C23 C24 C29 C31B 143(2) . . . . ?
C25 C24 C29 C30B 86(3) . . . . ?
C23 C24 C29 C30B -95(3) . . . . ?
C25 C24 C29 C31A -66.1(11) . . . . ?
C23 C24 C29 C31A 113.6(11) . . . . ?
C27 C28 C32 C34 61.1(8) . . . . ?
C23 C28 C32 C34 -117.7(7) . . . . ?
C27 C28 C32 C33 -63.3(9) . . . . ?
C23 C28 C32 C33 118.0(7) . . . . ?
C38A O1A C35A C36A 54.5(12) . . . . ?
C37A O2A C36A C35A 53.3(14) . . . . ?
O1A C35A C36A O2A -52.3(14) . . . . ?
C36A O2A C37A C38A -56.6(13) . . . . ?
O2A C37A C38A O1A 60.1(13) . . . . ?
C35A O1A C38A C37A -59.1(12) . . . . ?
C38B O1B C35B C36B 55(2) . . . . ?
O1B C35B C36B O2B -59(2) . . . . ?
C37B O2B C36B C35B 57.0(18) . . . . ?
C36B O2B C37B C38B -54.2(19) . . . . ?
O2B C37B C38B O1B 53(2) . . . . ?
C35B O1B C38B C37B -53(2) . . . . ?
C42A O3A C39A C40A -49.2(15) . . . . ?
C41A O4A C40A C39A -59.8(14) . . . . ?
O3A C39A C40A O4A 65.3(14) . . . . ?
C40A O4A C41A C42A 42.3(18) . . . . ?
O4A C41A C42A O3A -29(2) . . . . ?
C39A O3A C42A C41A 31.6(19) . . . . ?
C42B O3B C39B C40B -12(3) . . . . ?
C41B O4B C40B C39B -47(3) . . . . ?
O3B C39B C40B O4B 61(3) . . . . ?
C40B O4B C41B C42B -13(3) . . . . ?
O4B C41B C42B O3B 61(2) . . . . ?
C39B O3B C42B C41B -47(2) . . . . ?
C46A O5A C43A C44A 55.5(19) . . . . ?
C45A O6A C44A C43A 51(2) . . . . ?
O5A C43A C44A O6A -52(2) . . . . ?
C44A O6A C45A C46A -54(2) . . . . ?
O6A C45A C46A O5A 58.9(19) . . . . ?
C43A O5A C46A C45A -58.5(17) . . . . ?
C46B O5B C43B C44B 57.9(19) . . . . ?
O5B C43B C44B O6B -59(2) . . . . ?
C45B O6B C44B C43B 57.3(19) . . . . ?
C44B O6B C45B C46B -56.9(19) . . . . ?
O6B C45B C46B O5B 58(2) . . . . ?
C43B O5B C46B C45B -56.9(19) . . . . ?
C50A O7A C47A C48A 52(2) . . . . ?
O7A C47A C48A O8A -55(2) . . . . ?
C49A O8A C48A C47A 54(2) . . . . ?
C48A O8A C49A C50A -53(2) . . . . ?
O8A C49A C50A O7A 53(2) . . . . ?
C47A O7A C50A C49A -52(2) . . . . ?
C50B O7B C47B C48B 68(2) . . . . ?
O7B C47B C48B O8B -27(4) . . . . ?
C49B O8B C48B C47B -36(4) . . . . ?
C48B O8B C49B C50B 64(3) . . . . ?
O8B C49B C50B O7B -23(4) . . . . ?
C47B O7B C50B C49B -40(3) . . . . ?
C54 O9 C51 C52 57.5(18) . . . . ?
C53 O10 C52 C51 56.3(17) . . . . ?
O9 C51 C52 O10 -58.6(18) . . . . ?
C52 O10 C53 C54 -57.0(18) . . . . ?
C51 O9 C54 C53 -56.3(18) . . . . ?
O10 C53 C54 O9 58.2(19) . . . . ?
C58A O11A C55A C56A 49(4) . . . . ?
O11A C55A C56A O12A -60(3) . . . . ?
C57A O12A C56A C55A 10(5) . . . . ?
C56A O12A C57A C58A 48(4) . . . . ?
O12A C57A C58A O11A -60(3) . . . . ?
C55A O11A C58A C57A 9(5) . . . . ?
C58B O11B C55B C56B -18(5) . . . . ?
O11B C55B C56B O12B -46(5) . . . . ?
C57B O12B C56B C55B 67(3) . . . . ?
C56B O12B C57B C58B -20(5) . . . . ?
O12B C57B C58B O11B -43(5) . . . . ?
C55B O11B C58B C57B 65(3) . . . . ?

_refine_diff_density_max         1.110
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_l1417a
_database_code_depnum_ccdc_archive 'CCDC 2427533'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H72 Ge Mg N4 O3 [+ solvent]'
_chemical_formula_sum            'C55 H72 Ge Mg N4 O3 [+ solvent]'
_chemical_formula_weight         934.06

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

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

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

_cell_length_a                   33.8763(7)
_cell_length_b                   33.8763(7)
_cell_length_c                   18.7137(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21475.8(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    60291
_cell_measurement_theta_min      1.15
_cell_measurement_theta_max      24.58

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.0072772 0.0032263 -0.0514671 0.0245861 -0.0142938 -0.0143325
-0.0146295 -0.0256268 0.0015148

_exptl_crystal_description       needle
_exptl_crystal_colour            green-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             7968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.626
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            189564
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.1571
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.202
_diffrn_reflns_theta_max         24.498
_diffrn_reflns_theta_full        24.498
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8936
_reflns_number_gt                5291
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs, Squeeze'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0670P)²+38.1265P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8936
_refine_ls_number_parameters     605
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.042
_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
Ge1 Ge 0.21279(2) 0.03121(2) -0.00146(3) 0.03946(16) Uani 1 1 d . . . . .
Mg1 Mg 0.27877(4) -0.02170(5) 0.02623(8) 0.0404(4) Uani 1 1 d . . . . .
N1 N 0.18471(10) -0.00125(11) 0.07354(19) 0.0379(9) Uani 1 1 d . . . . .
N2 N 0.23469(10) -0.04547(10) 0.09351(18) 0.0349(8) Uani 1 1 d . . . . .
N3 N 0.18128(10) 0.07148(11) 0.0424(2) 0.0430(9) Uani 1 1 d . . . . .
N4 N 0.31013(10) -0.06974(11) 0.06557(19) 0.0393(9) Uani 1 1 d . . . . .
C1 C 0.14270(13) 0.05176(13) 0.0429(2) 0.0418(11) Uani 1 1 d . . . . .
H1 H 0.121311 0.069332 0.061435 0.050 Uiso 1 1 calc R U . . .
C2 C 0.14857(13) 0.01575(13) 0.0893(2) 0.0395(11) Uani 1 1 d . . . . .
C3 C 0.12492(13) 0.00022(15) 0.1400(2) 0.0455(12) Uani 1 1 d . . . . .
H3 H 0.100399 0.012295 0.151382 0.055 Uiso 1 1 calc R U . . .
C4 C 0.13728(13) -0.03436(15) 0.1759(2) 0.0462(12) Uani 1 1 d . . . . .
H4 H 0.120365 -0.046026 0.210480 0.055 Uiso 1 1 calc R U . . .
C5 C 0.17338(13) -0.05149(14) 0.1619(2) 0.0392(11) Uani 1 1 d . . . . .
C6 C 0.19841(12) -0.03312(13) 0.1095(2) 0.0349(10) Uani 1 1 d . . . . .
C7 C 0.18833(14) -0.08633(15) 0.1950(2) 0.0476(12) Uani 1 1 d . . . . .
H7 H 0.172792 -0.100027 0.229170 0.057 Uiso 1 1 calc R U . . .
C8 C 0.22506(14) -0.10002(14) 0.1774(2) 0.0452(12) Uani 1 1 d . . . . .
H8 H 0.234579 -0.123473 0.199284 0.054 Uiso 1 1 calc R U . . .
C9 C 0.24917(14) -0.07998(13) 0.1275(2) 0.0393(11) Uani 1 1 d . . . . .
C10 C 0.28721(14) -0.09103(13) 0.1102(2) 0.0404(11) Uani 1 1 d . . . . .
H10 H 0.297662 -0.114502 0.130583 0.048 Uiso 1 1 calc R U . . .
C11 C 0.18275(14) 0.11280(14) 0.0472(3) 0.0449(12) Uani 1 1 d . . . . .
C12 C 0.19695(15) 0.13642(14) -0.0094(3) 0.0520(13) Uani 1 1 d . . . . .
C13 C 0.19722(16) 0.17717(15) -0.0007(4) 0.0690(16) Uani 1 1 d . . . . .
H13 H 0.207188 0.193233 -0.038185 0.083 Uiso 1 1 calc R U . . .
C14 C 0.18363(19) 0.19472(18) 0.0598(4) 0.085(2) Uani 1 1 d . . . . .
H14 H 0.183299 0.222678 0.063635 0.102 Uiso 1 1 calc R U . . .
C15 C 0.17040(19) 0.17181(19) 0.1153(4) 0.0796(19) Uani 1 1 d . . . . .
H15 H 0.160842 0.184307 0.157316 0.095 Uiso 1 1 calc R U . . .
C16 C 0.17060(15) 0.13061(16) 0.1117(3) 0.0566(14) Uani 1 1 d . . . . .
C17 C 0.21006(17) 0.11934(16) -0.0800(3) 0.0599(14) Uani 1 1 d . . . . .
H17 H 0.210576 0.089982 -0.074514 0.072 Uiso 1 1 calc R U . . .
C18 C 0.1807(2) 0.1287(2) -0.1377(4) 0.114(3) Uani 1 1 d . . . . .
H18A H 0.154473 0.119729 -0.122916 0.171 Uiso 1 1 calc R U . . .
H18B H 0.188390 0.115165 -0.181865 0.171 Uiso 1 1 calc R U . . .
H18C H 0.180222 0.157242 -0.145912 0.171 Uiso 1 1 calc R U . . .
C19 C 0.2519(2) 0.1324(2) -0.0995(4) 0.102(2) Uani 1 1 d . . . . .
H19A H 0.252108 0.160835 -0.108724 0.152 Uiso 1 1 calc R U . . .
H19B H 0.260557 0.118262 -0.142482 0.152 Uiso 1 1 calc R U . . .
H19C H 0.269799 0.126322 -0.059897 0.152 Uiso 1 1 calc R U . . .
C20 C 0.15876(16) 0.10740(18) 0.1764(3) 0.0632(15) Uani 1 1 d . . . . .
H20 H 0.164701 0.078979 0.166742 0.076 Uiso 1 1 calc R U . . .
C21 C 0.11469(18) 0.11065(18) 0.1945(3) 0.0755(17) Uani 1 1 d . . . . .
H21A H 0.108942 0.137304 0.212050 0.113 Uiso 1 1 calc R U . . .
H21B H 0.107995 0.091321 0.231571 0.113 Uiso 1 1 calc R U . . .
H21C H 0.098996 0.105410 0.151589 0.113 Uiso 1 1 calc R U . . .
C22 C 0.1831(2) 0.1201(2) 0.2418(3) 0.098(2) Uani 1 1 d . . . . .
H22A H 0.211181 0.115799 0.232117 0.147 Uiso 1 1 calc R U . . .
H22B H 0.175124 0.104348 0.283334 0.147 Uiso 1 1 calc R U . . .
H22C H 0.178412 0.148085 0.251571 0.147 Uiso 1 1 calc R U . . .
C23 C 0.34811(14) -0.08508(14) 0.0492(2) 0.0437(12) Uani 1 1 d . . . . .
C24 C 0.35252(14) -0.11627(15) 0.0010(3) 0.0527(13) Uani 1 1 d . . . . .
C25 C 0.39026(16) -0.12825(17) -0.0183(3) 0.0635(16) Uani 1 1 d . . . . .
H25 H 0.393326 -0.149085 -0.051858 0.076 Uiso 1 1 calc R U . . .
C26 C 0.42300(16) -0.11070(16) 0.0098(3) 0.0645(16) Uani 1 1 d . . . . .
H26 H 0.448543 -0.119358 -0.004097 0.077 Uiso 1 1 calc R U . . .
C27 C 0.41903(15) -0.08087(16) 0.0576(3) 0.0603(15) Uani 1 1 d . . . . .
H27 H 0.442075 -0.069118 0.077221 0.072 Uiso 1 1 calc R U . . .
C28 C 0.38199(14) -0.06690(14) 0.0789(3) 0.0472(12) Uani 1 1 d . . . . .
C29 C 0.31698(18) -0.13734(18) -0.0321(3) 0.0705(17) Uani 1 1 d . . . . .
H29 H 0.292928 -0.122127 -0.017847 0.085 Uiso 1 1 calc R U . . .
C30 C 0.3182(2) -0.1377(2) -0.1130(3) 0.089(2) Uani 1 1 d . . . . .
H30A H 0.341338 -0.152647 -0.129030 0.133 Uiso 1 1 calc R U . . .
H30B H 0.319909 -0.110557 -0.130742 0.133 Uiso 1 1 calc R U . . .
H30C H 0.294180 -0.150175 -0.131424 0.133 Uiso 1 1 calc R U . . .
C31 C 0.3121(2) -0.1786(2) -0.0030(4) 0.104(2) Uani 1 1 d . . . . .
H31A H 0.289609 -0.191427 -0.026401 0.155 Uiso 1 1 calc R U . . .
H31B H 0.307456 -0.177428 0.048614 0.155 Uiso 1 1 calc R U . . .
H31C H 0.336150 -0.193898 -0.012428 0.155 Uiso 1 1 calc R U . . .
C32 C 0.37770(15) -0.03473(16) 0.1341(3) 0.0559(14) Uani 1 1 d . . . . .
H32 H 0.351686 -0.021726 0.124960 0.067 Uiso 1 1 calc R U . . .
C33 C 0.4090(2) -0.0025(2) 0.1290(5) 0.116(3) Uani 1 1 d . . . . .
H33A H 0.401706 0.019543 0.160197 0.173 Uiso 1 1 calc R U . . .
H33B H 0.410798 0.006814 0.079504 0.173 Uiso 1 1 calc R U . . .
H33C H 0.434584 -0.013167 0.143930 0.173 Uiso 1 1 calc R U . . .
C34 C 0.3758(3) -0.0512(2) 0.2065(4) 0.109(3) Uani 1 1 d . . . . .
H34A H 0.357446 -0.073496 0.207162 0.164 Uiso 1 1 calc R U . . .
H34B H 0.366630 -0.030786 0.239705 0.164 Uiso 1 1 calc R U . . .
H34C H 0.402130 -0.060168 0.220880 0.164 Uiso 1 1 calc R U . . .
C35 C 0.16626(13) 0.02317(14) -0.0664(2) 0.0423(11) Uani 1 1 d . . . . .
H35 H 0.166600 0.015700 -0.120600 0.050 Uiso 1 1 d . . . . .
C36 C 0.13398(13) 0.03699(13) -0.0332(3) 0.0425(11) Uani 1 1 d . . . . .
C37 C 0.09325(13) 0.03595(13) -0.0613(3) 0.0419(11) Uani 1 1 d . . . . .
C38 C 0.08623(15) 0.03255(15) -0.1342(3) 0.0550(14) Uani 1 1 d . . . . .
H38 H 0.107956 0.031175 -0.166161 0.066 Uiso 1 1 calc R U . . .
C39 C 0.04827(16) 0.03111(17) -0.1610(3) 0.0650(16) Uani 1 1 d . . . . .
H39 H 0.044398 0.028531 -0.211080 0.078 Uiso 1 1 calc R U . . .
C40 C 0.01590(15) 0.03335(16) -0.1166(3) 0.0590(14) Uani 1 1 d . . . . .
C41 C 0.02269(14) 0.03738(16) -0.0451(3) 0.0592(14) Uani 1 1 d . . . . .
H41 H 0.000820 0.039568 -0.013620 0.071 Uiso 1 1 calc R U . . .
C42 C 0.06073(14) 0.03839(15) -0.0170(3) 0.0551(14) Uani 1 1 d . . . . .
H42 H 0.064350 0.040777 0.033135 0.066 Uiso 1 1 calc R U . . .
C43 C -0.02542(16) 0.0313(2) -0.1455(4) 0.084(2) Uani 1 1 d . . . . .
H43A H -0.030114 0.005129 -0.166018 0.126 Uiso 1 1 calc R U . . .
H43B H -0.028819 0.051448 -0.182669 0.126 Uiso 1 1 calc R U . . .
H43C H -0.044288 0.036114 -0.106784 0.126 Uiso 1 1 calc R U . . .
O1 O 0.32070(10) 0.00288(10) -0.0430(2) 0.0701(11) Uani 1 1 d D U . . .
C44 C 0.35074(16) -0.01835(17) -0.0784(3) 0.0725(17) Uani 1 1 d D U . . .
H44A H 0.341349 -0.045050 -0.091556 0.087 Uiso 1 1 calc R U . . .
H44B H 0.374227 -0.021033 -0.047305 0.087 Uiso 1 1 calc R U . . .
C45 C 0.3605(2) 0.0048(2) -0.1435(3) 0.102(2) Uani 1 1 d D U . . .
H45A H 0.381283 0.024560 -0.132889 0.122 Uiso 0.270(9) 1 calc R U P A 1
H45B H 0.370112 -0.012801 -0.181980 0.122 Uiso 0.270(9) 1 calc R U P A 1
H45C H 0.340551 0.001326 -0.181540 0.122 Uiso 0.730(9) 1 calc R U P A 2
H45D H 0.387015 -0.001894 -0.162346 0.122 Uiso 0.730(9) 1 calc R U P A 2
C46A C 0.3240(5) 0.0243(8) -0.1648(8) 0.110(7) Uani 0.270(9) 1 d D U P A 1
H46A H 0.305865 0.006227 -0.190367 0.132 Uiso 0.270(9) 1 calc R U P A 1
H46B H 0.328887 0.048093 -0.194283 0.132 Uiso 0.270(9) 1 calc R U P A 1
C47A C 0.3095(7) 0.0344(6) -0.0923(9) 0.087(6) Uani 0.270(9) 1 d D U P A 1
H47A H 0.321116 0.059702 -0.076427 0.105 Uiso 0.270(9) 1 calc R U P A 1
H47B H 0.280385 0.037285 -0.092948 0.105 Uiso 0.270(9) 1 calc R U P A 1
C46B C 0.3594(3) 0.0458(2) -0.1120(5) 0.107(4) Uani 0.730(9) 1 d D U P A 2
H46C H 0.385987 0.053654 -0.095198 0.129 Uiso 0.730(9) 1 calc R U P A 2
H46D H 0.350420 0.065101 -0.148211 0.129 Uiso 0.730(9) 1 calc R U P A 2
C47B C 0.3314(3) 0.0443(2) -0.0514(6) 0.096(3) Uani 0.730(9) 1 d D U P A 2
H47C H 0.343947 0.054451 -0.007331 0.115 Uiso 0.730(9) 1 calc R U P A 2
H47D H 0.307696 0.060426 -0.061820 0.115 Uiso 0.730(9) 1 calc R U P A 2
O2 O 0.29355(10) 0.02218(9) 0.1058(2) 0.0611(10) Uani 1 1 d D U . . .
C48 C 0.29461(19) 0.06460(15) 0.1018(4) 0.0846(18) Uani 1 1 d D U . . .
H48A H 0.284217 0.073889 0.055293 0.102 Uiso 1 1 calc R U . . .
H48B H 0.321930 0.074465 0.107672 0.102 Uiso 1 1 calc R U . . .
C49 C 0.2689(2) 0.07839(19) 0.1619(4) 0.107(2) Uani 1 1 d D U . . .
H49A H 0.282452 0.099164 0.189935 0.129 Uiso 1 1 calc R U . . .
H49B H 0.243822 0.089271 0.143270 0.129 Uiso 1 1 calc R U . . .
C50 C 0.2612(2) 0.0431(2) 0.2074(4) 0.116(3) Uani 1 1 d D U . . .
H50A H 0.266143 0.048990 0.258394 0.139 Uiso 1 1 calc R U . . .
H50B H 0.233651 0.033849 0.201764 0.139 Uiso 1 1 calc R U . . .
C51 C 0.28941(18) 0.01329(17) 0.1804(3) 0.0725(16) Uani 1 1 d D U . . .
H51A H 0.315106 0.015525 0.205309 0.087 Uiso 1 1 calc R U . . .
H51B H 0.278965 -0.013736 0.187321 0.087 Uiso 1 1 calc R U . . .
O3 O 0.25100(10) -0.04918(10) -0.06435(15) 0.0528(8) Uani 1 1 d D U . . .
C52 C 0.25205(18) -0.03830(18) -0.1393(3) 0.0772(17) Uani 1 1 d D U . . .
H52A H 0.277046 -0.047037 -0.161671 0.093 Uiso 1 1 calc R U . . .
H52B H 0.249595 -0.009346 -0.144994 0.093 Uiso 1 1 calc R U . . .
C53 C 0.21745(18) -0.0590(2) -0.1724(3) 0.0847(19) Uani 1 1 d D U . . .
H53A H 0.193930 -0.041681 -0.173037 0.102 Uiso 1 1 calc R U . . .
H53B H 0.223536 -0.067278 -0.221930 0.102 Uiso 1 1 calc R U . . .
C54 C 0.21073(19) -0.09376(18) -0.1261(3) 0.0836(18) Uani 1 1 d D U . . .
H54A H 0.228874 -0.115660 -0.138329 0.100 Uiso 1 1 calc R U . . .
H54B H 0.183128 -0.103192 -0.129414 0.100 Uiso 1 1 calc R U . . .
C55 C 0.21958(15) -0.07714(16) -0.0534(3) 0.0595(14) Uani 1 1 d D U . . .
H55A H 0.196007 -0.063928 -0.033310 0.071 Uiso 1 1 calc R U . . .
H55B H 0.227998 -0.098320 -0.020309 0.071 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
Ge1 N3 1.916(4) . ?
Ge1 C35 2.008(4) . ?
Ge1 N1 2.021(4) . ?
Ge1 Mg1 2.9115(15) . ?
Mg1 N4 2.078(4) . ?
Mg1 O1 2.095(4) . ?
Mg1 N2 2.113(4) . ?
Mg1 O3 2.151(4) . ?
Mg1 O2 2.163(4) . ?
Mg1 C10 2.841(5) . ?
N1 C6 1.354(5) . ?
N1 C2 1.385(5) . ?
N2 C6 1.332(5) . ?
N2 C9 1.418(5) . ?
N3 C11 1.404(6) . ?
N3 C1 1.468(5) . ?
N4 C10 1.350(5) . ?
N4 C23 1.421(5) . ?
C1 C2 1.511(6) . ?
C1 C36 1.537(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.349(6) . ?
C3 C4 1.414(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
C5 C7 1.426(6) . ?
C5 C6 1.438(6) . ?
C7 C8 1.368(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(7) . ?
C11 C16 1.412(7) . ?
C12 C13 1.390(7) . ?
C12 C17 1.510(7) . ?
C13 C14 1.359(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(8) . ?
C15 H15 0.9500 . ?
C16 C20 1.498(8) . ?
C17 C18 1.500(8) . ?
C17 C19 1.528(8) . ?
C17 H17 1.0000 . ?
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 1.535(8) . ?
C20 C22 1.535(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.397(7) . ?
C23 C28 1.416(7) . ?
C24 C25 1.390(7) . ?
C24 C29 1.531(8) . ?
C25 C26 1.364(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.357(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(7) . ?
C27 H27 0.9500 . ?
C28 C32 1.508(7) . ?
C29 C31 1.510(9) . ?
C29 C30 1.514(8) . ?
C29 H29 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 C34 1.466(8) . ?
C32 C33 1.525(8) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.342(6) . ?
C35 H35 1.0461 . ?
C36 C37 1.477(6) . ?
C37 C42 1.381(6) . ?
C37 C38 1.389(7) . ?
C38 C39 1.382(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.363(7) . ?
C40 C43 1.503(7) . ?
C41 C42 1.392(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O1 C44 1.411(5) . ?
O1 C47B 1.458(7) . ?
O1 C47A 1.460(9) . ?
C44 C45 1.486(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46A 1.460(9) . ?
C45 C46B 1.508(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C46A C47A 1.484(10) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C46B C47B 1.480(8) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
O2 C51 1.435(5) . ?
O2 C48 1.440(5) . ?
C48 C49 1.498(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.491(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.478(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
O3 C55 1.439(5) . ?
O3 C52 1.451(5) . ?
C52 C53 1.500(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.478(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.503(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 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
N3 Ge1 C35 85.31(17) . . ?
N3 Ge1 N1 80.09(15) . . ?
C35 Ge1 N1 88.67(17) . . ?
N3 Ge1 Mg1 142.15(12) . . ?
C35 Ge1 Mg1 128.80(13) . . ?
N1 Ge1 Mg1 84.42(10) . . ?
N4 Mg1 O1 100.58(15) . . ?
N4 Mg1 N2 81.48(15) . . ?
O1 Mg1 N2 177.70(16) . . ?
N4 Mg1 O3 99.43(15) . . ?
O1 Mg1 O3 88.92(16) . . ?
N2 Mg1 O3 89.74(14) . . ?
N4 Mg1 O2 100.13(15) . . ?
O1 Mg1 O2 89.77(17) . . ?
N2 Mg1 O2 90.87(15) . . ?
O3 Mg1 O2 160.31(15) . . ?
N4 Mg1 C10 26.50(13) . . ?
O1 Mg1 C10 127.05(14) . . ?
N2 Mg1 C10 54.99(14) . . ?
O3 Mg1 C10 97.02(13) . . ?
O2 Mg1 C10 99.42(14) . . ?
N4 Mg1 Ge1 159.64(12) . . ?
O1 Mg1 Ge1 99.54(11) . . ?
N2 Mg1 Ge1 78.35(10) . . ?
O3 Mg1 Ge1 77.90(10) . . ?
O2 Mg1 Ge1 82.95(10) . . ?
C10 Mg1 Ge1 133.22(11) . . ?
C6 N1 C2 121.9(4) . . ?
C6 N1 Ge1 128.1(3) . . ?
C2 N1 Ge1 109.7(3) . . ?
C6 N2 C9 118.5(4) . . ?
C6 N2 Mg1 131.8(3) . . ?
C9 N2 Mg1 109.7(3) . . ?
C11 N3 C1 119.0(4) . . ?
C11 N3 Ge1 135.9(3) . . ?
C1 N3 Ge1 100.1(3) . . ?
C10 N4 C23 117.3(4) . . ?
C10 N4 Mg1 110.1(3) . . ?
C23 N4 Mg1 132.3(3) . . ?
N3 C1 C2 104.7(4) . . ?
N3 C1 C36 108.2(4) . . ?
C2 C1 C36 107.1(4) . . ?
N3 C1 H1 112.1 . . ?
C2 C1 H1 112.1 . . ?
C36 C1 H1 112.1 . . ?
C3 C2 N1 120.8(4) . . ?
C3 C2 C1 129.9(4) . . ?
N1 C2 C1 109.3(4) . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C7 125.5(4) . . ?
C4 C5 C6 118.1(4) . . ?
C7 C5 C6 116.4(4) . . ?
N2 C6 N1 117.1(4) . . ?
N2 C6 C5 124.1(4) . . ?
N1 C6 C5 118.8(4) . . ?
C8 C7 C5 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C5 C7 H7 120.0 . . ?
C7 C8 C9 121.4(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 124.3(4) . . ?
C10 C9 N2 116.2(4) . . ?
C8 C9 N2 119.5(4) . . ?
N4 C10 C9 122.5(4) . . ?
N4 C10 Mg1 43.4(2) . . ?
C9 C10 Mg1 79.1(3) . . ?
N4 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
Mg1 C10 H10 162.1 . . ?
N3 C11 C12 122.0(4) . . ?
N3 C11 C16 118.1(5) . . ?
C12 C11 C16 119.9(5) . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 C17 118.7(5) . . ?
C11 C12 C17 122.7(4) . . ?
C14 C13 C12 122.0(6) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 119.6(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 121.8(6) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 118.0(5) . . ?
C15 C16 C20 119.0(5) . . ?
C11 C16 C20 123.0(5) . . ?
C18 C17 C12 110.8(5) . . ?
C18 C17 C19 112.4(6) . . ?
C12 C17 C19 111.8(5) . . ?
C18 C17 H17 107.2 . . ?
C12 C17 H17 107.2 . . ?
C19 C17 H17 107.2 . . ?
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 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C21 113.7(5) . . ?
C16 C20 C22 110.7(5) . . ?
C21 C20 C22 109.0(5) . . ?
C16 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C22 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 119.7(4) . . ?
C24 C23 N4 120.8(4) . . ?
C28 C23 N4 119.4(4) . . ?
C25 C24 C23 119.2(5) . . ?
C25 C24 C29 118.8(5) . . ?
C23 C24 C29 122.0(4) . . ?
C26 C25 C24 121.3(5) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 121.9(5) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C23 117.9(5) . . ?
C27 C28 C32 121.7(5) . . ?
C23 C28 C32 120.3(4) . . ?
C31 C29 C30 110.8(5) . . ?
C31 C29 C24 111.8(5) . . ?
C30 C29 C24 112.8(5) . . ?
C31 C29 H29 107.0 . . ?
C30 C29 H29 107.0 . . ?
C24 C29 H29 107.0 . . ?
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 . . ?
C34 C32 C28 111.3(5) . . ?
C34 C32 C33 111.1(6) . . ?
C28 C32 C33 114.0(5) . . ?
C34 C32 H32 106.7 . . ?
C28 C32 H32 106.7 . . ?
C33 C32 H32 106.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 Ge1 108.2(3) . . ?
C36 C35 H35 122.8 . . ?
Ge1 C35 H35 127.7 . . ?
C35 C36 C37 126.0(4) . . ?
C35 C36 C1 112.7(4) . . ?
C37 C36 C1 121.1(4) . . ?
C42 C37 C38 117.2(4) . . ?
C42 C37 C36 122.0(4) . . ?
C38 C37 C36 120.8(4) . . ?
C39 C38 C37 121.3(5) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 121.3(5) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C39 117.6(5) . . ?
C41 C40 C43 121.0(5) . . ?
C39 C40 C43 121.4(5) . . ?
C40 C41 C42 122.0(5) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C41 120.7(5) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 O1 C47B 105.1(4) . . ?
C44 O1 C47A 105.3(7) . . ?
C44 O1 Mg1 125.2(3) . . ?
C47B O1 Mg1 128.1(4) . . ?
C47A O1 Mg1 120.3(9) . . ?
O1 C44 C45 106.1(4) . . ?
O1 C44 H44A 110.5 . . ?
C45 C44 H44A 110.5 . . ?
O1 C44 H44B 110.5 . . ?
C45 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
C46A C45 C44 105.9(8) . . ?
C44 C45 C46B 99.2(5) . . ?
C46A C45 H45A 110.6 . . ?
C44 C45 H45A 110.6 . . ?
C46A C45 H45B 110.6 . . ?
C44 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
C44 C45 H45C 111.9 . . ?
C46B C45 H45C 111.9 . . ?
C44 C45 H45D 111.9 . . ?
C46B C45 H45D 111.9 . . ?
H45C C45 H45D 109.6 . . ?
C45 C46A C47A 97.7(10) . . ?
C45 C46A H46A 112.2 . . ?
C47A C46A H46A 112.2 . . ?
C45 C46A H46B 112.2 . . ?
C47A C46A H46B 112.2 . . ?
H46A C46A H46B 109.8 . . ?
O1 C47A C46A 108.9(10) . . ?
O1 C47A H47A 109.9 . . ?
C46A C47A H47A 109.9 . . ?
O1 C47A H47B 109.9 . . ?
C46A C47A H47B 109.9 . . ?
H47A C47A H47B 108.3 . . ?
C47B C46B C45 106.5(6) . . ?
C47B C46B H46C 110.4 . . ?
C45 C46B H46C 110.4 . . ?
C47B C46B H46D 110.4 . . ?
C45 C46B H46D 110.4 . . ?
H46C C46B H46D 108.6 . . ?
O1 C47B C46B 105.9(6) . . ?
O1 C47B H47C 110.5 . . ?
C46B C47B H47C 110.5 . . ?
O1 C47B H47D 110.5 . . ?
C46B C47B H47D 110.5 . . ?
H47C C47B H47D 108.7 . . ?
C51 O2 C48 105.3(4) . . ?
C51 O2 Mg1 120.2(3) . . ?
C48 O2 Mg1 131.0(4) . . ?
O2 C48 C49 104.9(5) . . ?
O2 C48 H48A 110.8 . . ?
C49 C48 H48A 110.8 . . ?
O2 C48 H48B 110.8 . . ?
C49 C48 H48B 110.8 . . ?
H48A C48 H48B 108.8 . . ?
C50 C49 C48 106.3(5) . . ?
C50 C49 H49A 110.5 . . ?
C48 C49 H49A 110.5 . . ?
C50 C49 H49B 110.5 . . ?
C48 C49 H49B 110.5 . . ?
H49A C49 H49B 108.7 . . ?
C51 C50 C49 103.9(5) . . ?
C51 C50 H50A 111.0 . . ?
C49 C50 H50A 111.0 . . ?
C51 C50 H50B 111.0 . . ?
C49 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
O2 C51 C50 104.6(5) . . ?
O2 C51 H51A 110.8 . . ?
C50 C51 H51A 110.8 . . ?
O2 C51 H51B 110.8 . . ?
C50 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?
C55 O3 C52 108.8(4) . . ?
C55 O3 Mg1 119.8(3) . . ?
C52 O3 Mg1 129.9(3) . . ?
O3 C52 C53 105.1(4) . . ?
O3 C52 H52A 110.7 . . ?
C53 C52 H52A 110.7 . . ?
O3 C52 H52B 110.7 . . ?
C53 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
C54 C53 C52 104.5(4) . . ?
C54 C53 H53A 110.8 . . ?
C52 C53 H53A 110.8 . . ?
C54 C53 H53B 110.8 . . ?
C52 C53 H53B 110.8 . . ?
H53A C53 H53B 108.9 . . ?
C53 C54 C55 101.6(4) . . ?
C53 C54 H54A 111.4 . . ?
C55 C54 H54A 111.4 . . ?
C53 C54 H54B 111.4 . . ?
C55 C54 H54B 111.4 . . ?
H54A C54 H54B 109.3 . . ?
O3 C55 C54 105.4(4) . . ?
O3 C55 H55A 110.7 . . ?
C54 C55 H55A 110.7 . . ?
O3 C55 H55B 110.7 . . ?
C54 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N3 C1 C2 -139.2(4) . . . . ?
Ge1 N3 C1 C2 62.0(3) . . . . ?
C11 N3 C1 C36 106.7(4) . . . . ?
Ge1 N3 C1 C36 -52.0(4) . . . . ?
C6 N1 C2 C3 -2.1(6) . . . . ?
Ge1 N1 C2 C3 -177.5(3) . . . . ?
C6 N1 C2 C1 177.1(4) . . . . ?
Ge1 N1 C2 C1 1.7(4) . . . . ?
N3 C1 C2 C3 137.6(5) . . . . ?
C36 C1 C2 C3 -107.6(5) . . . . ?
N3 C1 C2 N1 -41.5(4) . . . . ?
C36 C1 C2 N1 73.3(4) . . . . ?
N1 C2 C3 C4 -1.4(7) . . . . ?
C1 C2 C3 C4 179.6(4) . . . . ?
C2 C3 C4 C5 2.3(7) . . . . ?
C3 C4 C5 C7 -179.7(4) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C9 N2 C6 N1 -176.8(4) . . . . ?
Mg1 N2 C6 N1 5.7(6) . . . . ?
C9 N2 C6 C5 3.2(6) . . . . ?
Mg1 N2 C6 C5 -174.3(3) . . . . ?
C2 N1 C6 N2 -175.5(4) . . . . ?
Ge1 N1 C6 N2 -1.0(6) . . . . ?
C2 N1 C6 C5 4.6(6) . . . . ?
Ge1 N1 C6 C5 179.0(3) . . . . ?
C4 C5 C6 N2 176.5(4) . . . . ?
C7 C5 C6 N2 -3.7(6) . . . . ?
C4 C5 C6 N1 -3.5(6) . . . . ?
C7 C5 C6 N1 176.3(4) . . . . ?
C4 C5 C7 C8 -178.7(4) . . . . ?
C6 C5 C7 C8 1.5(6) . . . . ?
C5 C7 C8 C9 0.9(7) . . . . ?
C7 C8 C9 C10 176.5(4) . . . . ?
C7 C8 C9 N2 -1.5(7) . . . . ?
C6 N2 C9 C10 -178.6(4) . . . . ?
Mg1 N2 C9 C10 -0.6(5) . . . . ?
C6 N2 C9 C8 -0.6(6) . . . . ?
Mg1 N2 C9 C8 177.4(3) . . . . ?
C23 N4 C10 C9 -177.1(4) . . . . ?
Mg1 N4 C10 C9 -2.5(5) . . . . ?
C23 N4 C10 Mg1 -174.6(5) . . . . ?
C8 C9 C10 N4 -175.8(4) . . . . ?
N2 C9 C10 N4 2.2(6) . . . . ?
C8 C9 C10 Mg1 -177.5(4) . . . . ?
N2 C9 C10 Mg1 0.5(3) . . . . ?
C1 N3 C11 C12 -114.7(5) . . . . ?
Ge1 N3 C11 C12 34.5(7) . . . . ?
C1 N3 C11 C16 67.2(6) . . . . ?
Ge1 N3 C11 C16 -143.7(4) . . . . ?
N3 C11 C12 C13 179.5(5) . . . . ?
C16 C11 C12 C13 -2.4(7) . . . . ?
N3 C11 C12 C17 2.5(7) . . . . ?
C16 C11 C12 C17 -179.4(5) . . . . ?
C11 C12 C13 C14 -1.1(9) . . . . ?
C17 C12 C13 C14 176.0(6) . . . . ?
C12 C13 C14 C15 2.2(10) . . . . ?
C13 C14 C15 C16 0.3(10) . . . . ?
C14 C15 C16 C11 -3.7(9) . . . . ?
C14 C15 C16 C20 175.2(6) . . . . ?
N3 C11 C16 C15 -177.2(5) . . . . ?
C12 C11 C16 C15 4.7(8) . . . . ?
N3 C11 C16 C20 4.0(7) . . . . ?
C12 C11 C16 C20 -174.2(5) . . . . ?
C13 C12 C17 C18 -69.2(7) . . . . ?
C11 C12 C17 C18 107.9(6) . . . . ?
C13 C12 C17 C19 57.0(7) . . . . ?
C11 C12 C17 C19 -125.9(6) . . . . ?
C15 C16 C20 C21 69.4(7) . . . . ?
C11 C16 C20 C21 -111.8(6) . . . . ?
C15 C16 C20 C22 -53.6(7) . . . . ?
C11 C16 C20 C22 125.2(6) . . . . ?
C10 N4 C23 C24 76.5(6) . . . . ?
Mg1 N4 C23 C24 -96.6(5) . . . . ?
C10 N4 C23 C28 -107.3(5) . . . . ?
Mg1 N4 C23 C28 79.5(5) . . . . ?
C28 C23 C24 C25 -1.6(7) . . . . ?
N4 C23 C24 C25 174.5(4) . . . . ?
C28 C23 C24 C29 179.3(5) . . . . ?
N4 C23 C24 C29 -4.6(7) . . . . ?
C23 C24 C25 C26 1.3(8) . . . . ?
C29 C24 C25 C26 -179.6(5) . . . . ?
C24 C25 C26 C27 -0.1(9) . . . . ?
C25 C26 C27 C28 -0.7(9) . . . . ?
C26 C27 C28 C23 0.4(8) . . . . ?
C26 C27 C28 C32 177.8(5) . . . . ?
C24 C23 C28 C27 0.8(7) . . . . ?
N4 C23 C28 C27 -175.4(4) . . . . ?
C24 C23 C28 C32 -176.6(5) . . . . ?
N4 C23 C28 C32 7.2(7) . . . . ?
C25 C24 C29 C31 71.7(7) . . . . ?
C23 C24 C29 C31 -109.3(6) . . . . ?
C25 C24 C29 C30 -54.0(7) . . . . ?
C23 C24 C29 C30 125.1(5) . . . . ?
C27 C28 C32 C34 -88.8(7) . . . . ?
C23 C28 C32 C34 88.5(6) . . . . ?
C27 C28 C32 C33 37.8(8) . . . . ?
C23 C28 C32 C33 -144.9(6) . . . . ?
Ge1 C35 C36 C37 -178.4(4) . . . . ?
Ge1 C35 C36 C1 -3.2(5) . . . . ?
N3 C1 C36 C35 38.0(5) . . . . ?
C2 C1 C36 C35 -74.4(5) . . . . ?
N3 C1 C36 C37 -146.6(4) . . . . ?
C2 C1 C36 C37 101.0(5) . . . . ?
C35 C36 C37 C42 158.2(5) . . . . ?
C1 C36 C37 C42 -16.6(7) . . . . ?
C35 C36 C37 C38 -21.9(7) . . . . ?
C1 C36 C37 C38 163.3(4) . . . . ?
C42 C37 C38 C39 -0.9(8) . . . . ?
C36 C37 C38 C39 179.3(5) . . . . ?
C37 C38 C39 C40 0.6(8) . . . . ?
C38 C39 C40 C41 0.5(8) . . . . ?
C38 C39 C40 C43 -179.3(6) . . . . ?
C39 C40 C41 C42 -1.4(8) . . . . ?
C43 C40 C41 C42 178.5(5) . . . . ?
C38 C37 C42 C41 0.1(7) . . . . ?
C36 C37 C42 C41 179.9(5) . . . . ?
C40 C41 C42 C37 1.1(8) . . . . ?
C47B O1 C44 C45 -38.7(8) . . . . ?
C47A O1 C44 C45 8.1(14) . . . . ?
Mg1 O1 C44 C45 154.5(4) . . . . ?
O1 C44 C45 C46A -31.3(13) . . . . ?
O1 C44 C45 C46B 41.1(7) . . . . ?
C44 C45 C46A C47A 39.1(18) . . . . ?
C44 O1 C47A C46A 17(2) . . . . ?
Mg1 O1 C47A C46A -131.0(15) . . . . ?
C45 C46A C47A O1 -35(2) . . . . ?
C44 C45 C46B C47B -28.1(10) . . . . ?
C44 O1 C47B C46B 19.2(10) . . . . ?
Mg1 O1 C47B C46B -174.5(6) . . . . ?
C45 C46B C47B O1 6.7(11) . . . . ?
C51 O2 C48 C49 -32.1(6) . . . . ?
Mg1 O2 C48 C49 126.0(5) . . . . ?
O2 C48 C49 C50 11.9(8) . . . . ?
C48 C49 C50 C51 11.8(9) . . . . ?
C48 O2 C51 C50 40.2(6) . . . . ?
Mg1 O2 C51 C50 -120.8(5) . . . . ?
C49 C50 C51 O2 -31.5(8) . . . . ?
C55 O3 C52 C53 4.1(6) . . . . ?
Mg1 O3 C52 C53 -161.5(3) . . . . ?
O3 C52 C53 C54 -26.3(6) . . . . ?
C52 C53 C54 C55 37.2(6) . . . . ?
C52 O3 C55 C54 19.3(6) . . . . ?
Mg1 O3 C55 C54 -173.4(3) . . . . ?
C53 C54 C55 O3 -34.9(6) . . . . ?

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.060



