# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_Cj1325
_database_code_depnum_ccdc_archive 'CCDC 1890169'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H78 Mg2 N4'
_chemical_formula_weight         951.92

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

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

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

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

_cell_length_a                   8.6500(3)
_cell_length_b                   12.2882(5)
_cell_length_c                   13.5191(5)
_cell_angle_alpha                108.311(4)
_cell_angle_beta                 90.582(3)
_cell_angle_gamma                100.254(3)
_cell_volume                     1339.07(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5809
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      27.00

_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_F_000             514
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22800
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.923
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5809
_reflns_number_gt                4436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+0.3445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5809
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1501
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.45430(6) 0.43104(5) 0.32661(4) 0.02161(16) Uani 1 1 d . . . . .
N1 N 0.46558(16) 0.54787(12) 0.24768(11) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.41771(18) 0.46016(15) 0.48969(13) 0.0216(3) Uani 1 1 d . . . . .
H1 H 0.429058 0.387273 0.504837 0.026 Uiso 1 1 calc R U . . .
N2 N 0.37142(16) 0.29100(12) 0.19777(11) 0.0215(3) Uani 1 1 d . . . . .
C2 C 0.29273(19) 0.50729(15) 0.55190(13) 0.0224(4) Uani 1 1 d . . . . .
C3 C 0.1520(2) 0.43191(16) 0.56042(14) 0.0262(4) Uani 1 1 d . . . . .
H3 H 0.138675 0.350571 0.524171 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0349(2) 0.47422(18) 0.61993(15) 0.0313(4) Uani 1 1 d . . . . .
H4 H -0.058621 0.421667 0.622747 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0498(2) 0.59233(19) 0.67629(16) 0.0331(4) Uani 1 1 d . . . . .
H5 H -0.031534 0.619991 0.718091 0.040 Uiso 1 1 calc R U . . .
C6 C 0.1840(2) 0.66809(18) 0.67043(15) 0.0303(4) Uani 1 1 d . . . . .
H6 H 0.194872 0.749020 0.707686 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3057(2) 0.62692(16) 0.60964(14) 0.0245(4) Uani 1 1 d . . . . .
H7 H 0.398290 0.680574 0.607392 0.029 Uiso 1 1 calc R U . . .
C8 C 0.56400(19) 0.66085(15) 0.29010(13) 0.0216(3) Uani 1 1 d . . . . .
C9 C 0.50701(19) 0.74893(15) 0.36583(14) 0.0231(4) Uani 1 1 d . . . . .
C10 C 0.3377(2) 0.72458(15) 0.39307(14) 0.0245(4) Uani 1 1 d . . . . .
H10A H 0.324313 0.657813 0.420361 0.029 Uiso 1 1 calc R U . . .
H10B H 0.269050 0.699846 0.327794 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2793(2) 0.82439(16) 0.47191(16) 0.0320(4) Uani 1 1 d . . . . .
H11A H 0.346732 0.851118 0.536897 0.048 Uiso 1 1 calc R U . . .
H11B H 0.170735 0.797457 0.486084 0.048 Uiso 1 1 calc R U . . .
H11C H 0.282605 0.889018 0.443632 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6082(2) 0.85503(16) 0.41266(15) 0.0282(4) Uani 1 1 d . . . . .
H12 H 0.571677 0.915396 0.464482 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7623(2) 0.87380(16) 0.38451(16) 0.0318(4) Uani 1 1 d . . . . .
H13 H 0.830516 0.946635 0.417178 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8165(2) 0.78654(17) 0.30899(16) 0.0299(4) Uani 1 1 d . . . . .
H14 H 0.921666 0.800471 0.289756 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7195(2) 0.67872(16) 0.26070(14) 0.0246(4) Uani 1 1 d . . . . .
C16 C 0.7752(2) 0.58003(17) 0.18010(15) 0.0276(4) Uani 1 1 d . . . . .
H16A H 0.703426 0.555126 0.116243 0.033 Uiso 1 1 calc R U . . .
H16B H 0.765652 0.513087 0.207002 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9438(2) 0.6068(2) 0.14953(16) 0.0359(5) Uani 1 1 d . . . . .
H17A H 0.954418 0.670931 0.120020 0.054 Uiso 1 1 calc R U . . .
H17B H 0.968082 0.537232 0.097438 0.054 Uiso 1 1 calc R U . . .
H17C H 1.016952 0.629551 0.211525 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3737(2) 0.61725(16) 0.10974(15) 0.0258(4) Uani 1 1 d . . . . .
H18A H 0.363733 0.690037 0.163850 0.039 Uiso 1 1 calc R U . . .
H18B H 0.283775 0.593192 0.057932 0.039 Uiso 1 1 calc R U . . .
H18C H 0.471539 0.629626 0.075431 0.039 Uiso 1 1 calc R U . . .
C19 C 0.37709(19) 0.52285(15) 0.15916(13) 0.0211(3) Uani 1 1 d . . . . .
C20 C 0.28880(19) 0.41144(15) 0.10475(14) 0.0226(4) Uani 1 1 d . . . . .
H20 H 0.212682 0.409316 0.052688 0.027 Uiso 1 1 calc R U . . .
C21 C 0.29716(19) 0.30302(15) 0.11643(14) 0.0222(4) Uani 1 1 d . . . . .
C22 C 0.2176(2) 0.19649(15) 0.02761(15) 0.0267(4) Uani 1 1 d . . . . .
H22A H 0.279678 0.187948 -0.033690 0.040 Uiso 1 1 calc R U . . .
H22B H 0.111704 0.206030 0.010123 0.040 Uiso 1 1 calc R U . . .
H22C H 0.210147 0.126708 0.049060 0.040 Uiso 1 1 calc R U . . .
C23 C 0.40818(19) 0.18055(15) 0.19363(14) 0.0224(4) Uani 1 1 d . . . . .
C24 C 0.3306(2) 0.11665(16) 0.25445(15) 0.0280(4) Uani 1 1 d . . . . .
C25 C 0.1878(2) 0.14901(18) 0.31185(17) 0.0367(5) Uani 1 1 d . . . . .
H25A H 0.195383 0.139034 0.381497 0.044 Uiso 1 1 calc R U . . .
H25B H 0.186419 0.232276 0.322397 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0359(3) 0.0750(2) 0.2529(2) 0.0555(7) Uani 1 1 d . . . . .
H26A H 0.021669 0.091808 0.187488 0.083 Uiso 1 1 calc R U . . .
H26B H -0.052677 0.093055 0.295664 0.083 Uiso 1 1 calc R U . . .
H26C H 0.040385 -0.007794 0.237201 0.083 Uiso 1 1 calc R U . . .
C27 C 0.3848(2) 0.01774(17) 0.25921(16) 0.0334(4) Uani 1 1 d . . . . .
H27 H 0.333210 -0.026157 0.300096 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5116(2) -0.01743(16) 0.20583(16) 0.0334(4) Uani 1 1 d . . . . .
H28 H 0.547685 -0.084315 0.210724 0.040 Uiso 1 1 calc R U . . .
C29 C 0.5860(2) 0.04524(16) 0.14506(15) 0.0292(4) Uani 1 1 d . . . . .
H29 H 0.672197 0.019882 0.107500 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5373(2) 0.14449(15) 0.13773(14) 0.0239(4) Uani 1 1 d . . . . .
C31 C 0.6221(2) 0.21676(16) 0.07542(15) 0.0282(4) Uani 1 1 d . . . . .
H31A H 0.648054 0.299187 0.120993 0.034 Uiso 1 1 calc R U . . .
H31B H 0.548777 0.212951 0.017176 0.034 Uiso 1 1 calc R U . . .
C32 C 0.7729(2) 0.1809(2) 0.03011(18) 0.0386(5) Uani 1 1 d . . . . .
H32A H 0.847510 0.185070 0.086854 0.058 Uiso 1 1 calc R U . . .
H32B H 0.819798 0.233700 -0.007389 0.058 Uiso 1 1 calc R U . . .
H32C H 0.748457 0.100719 -0.018248 0.058 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0308(15) . ?
Mg1 N2 2.0399(15) . ?
Mg1 C1 2.1558(18) . ?
Mg1 C7 2.5370(17) 2_666 ?
Mg1 C1 2.5517(18) 2_666 ?
Mg1 C2 2.5719(17) 2_666 ?
N1 C19 1.334(2) . ?
N1 C8 1.432(2) . ?
C1 C2 1.465(2) . ?
C1 C1 1.545(3) 2_666 ?
C1 H1 1.0000 . ?
N2 C21 1.329(2) . ?
N2 C23 1.433(2) . ?
C2 C7 1.415(3) . ?
C2 C3 1.422(2) . ?
C3 C4 1.373(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.409(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.402(2) . ?
C8 C15 1.406(2) . ?
C9 C12 1.390(2) . ?
C9 C10 1.515(2) . ?
C10 C11 1.519(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.509(2) . ?
C16 C17 1.527(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.514(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.408(2) . ?
C20 C21 1.404(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.518(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.404(3) . ?
C23 C30 1.414(2) . ?
C24 C27 1.397(3) . ?
C24 C25 1.512(3) . ?
C25 C26 1.512(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.378(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.512(3) . ?
C31 C32 1.525(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N2 93.68(6) . . ?
N1 Mg1 C1 127.66(7) . . ?
N2 Mg1 C1 130.95(7) . . ?
N1 Mg1 C7 123.77(6) . 2_666 ?
N2 Mg1 C7 102.27(6) . 2_666 ?
C1 Mg1 C7 77.67(6) . 2_666 ?
N1 Mg1 C1 107.88(6) . 2_666 ?
N2 Mg1 C1 157.19(6) . 2_666 ?
C1 Mg1 C1 37.13(7) . 2_666 ?
C7 Mg1 C1 59.72(6) 2_666 2_666 ?
N1 Mg1 C2 106.56(6) . 2_666 ?
N2 Mg1 C2 133.53(6) . 2_666 ?
C1 Mg1 C2 64.93(6) . 2_666 ?
C7 Mg1 C2 32.14(6) 2_666 2_666 ?
C1 Mg1 C2 33.23(5) 2_666 2_666 ?
C19 N1 C8 119.38(14) . . ?
C19 N1 Mg1 120.91(11) . . ?
C8 N1 Mg1 119.64(11) . . ?
C2 C1 C1 116.63(18) . 2_666 ?
C2 C1 Mg1 130.14(12) . . ?
C1 C1 Mg1 85.49(13) 2_666 . ?
C2 C1 Mg1 74.14(9) . 2_666 ?
C1 C1 Mg1 57.38(11) 2_666 2_666 ?
Mg1 C1 Mg1 142.87(7) . 2_666 ?
C2 C1 H1 107.2 . . ?
C1 C1 H1 107.2 2_666 . ?
Mg1 C1 H1 107.2 . . ?
Mg1 C1 H1 85.9 2_666 . ?
C21 N2 C23 120.63(14) . . ?
C21 N2 Mg1 121.37(12) . . ?
C23 N2 Mg1 117.76(11) . . ?
C7 C2 C3 116.18(16) . . ?
C7 C2 C1 123.21(16) . . ?
C3 C2 C1 120.57(16) . . ?
C7 C2 Mg1 72.57(10) . 2_666 ?
C3 C2 Mg1 126.66(12) . 2_666 ?
C1 C2 Mg1 72.63(9) . 2_666 ?
C4 C3 C2 121.38(18) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 121.59(18) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 118.91(17) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 120.59(18) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 121.33(17) . . ?
C6 C7 Mg1 126.37(13) . 2_666 ?
C2 C7 Mg1 75.29(10) . 2_666 ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
Mg1 C7 H7 69.8 2_666 . ?
C9 C8 C15 121.29(16) . . ?
C9 C8 N1 119.22(15) . . ?
C15 C8 N1 119.32(15) . . ?
C12 C9 C8 118.60(16) . . ?
C12 C9 C10 122.73(16) . . ?
C8 C9 C10 118.67(15) . . ?
C9 C10 C11 116.73(15) . . ?
C9 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
C11 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C9 120.72(17) . . ?
C13 C12 H12 119.6 . . ?
C9 C12 H12 119.6 . . ?
C14 C13 C12 120.05(17) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.14(16) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C8 118.20(16) . . ?
C14 C15 C16 122.84(16) . . ?
C8 C15 C16 118.95(16) . . ?
C15 C16 C17 116.08(16) . . ?
C15 C16 H16A 108.3 . . ?
C17 C16 H16A 108.3 . . ?
C15 C16 H16B 108.3 . . ?
C17 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 124.24(15) . . ?
N1 C19 C18 119.29(15) . . ?
C20 C19 C18 116.43(15) . . ?
C21 C20 C19 129.25(15) . . ?
C21 C20 H20 115.4 . . ?
C19 C20 H20 115.4 . . ?
N2 C21 C20 123.77(16) . . ?
N2 C21 C22 120.56(15) . . ?
C20 C21 C22 115.66(15) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C30 120.45(16) . . ?
C24 C23 N2 120.55(15) . . ?
C30 C23 N2 118.51(15) . . ?
C27 C24 C23 118.61(17) . . ?
C27 C24 C25 119.10(17) . . ?
C23 C24 C25 122.26(16) . . ?
C26 C25 C24 112.02(19) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C24 121.36(18) . . ?
C28 C27 H27 119.3 . . ?
C24 C27 H27 119.3 . . ?
C27 C28 C29 119.60(17) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 121.48(17) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C23 118.49(17) . . ?
C29 C30 C31 121.98(16) . . ?
C23 C30 C31 119.48(15) . . ?
C30 C31 C32 115.76(15) . . ?
C30 C31 H31A 108.3 . . ?
C32 C31 H31A 108.3 . . ?
C30 C31 H31B 108.3 . . ?
C32 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_Cj1327
_database_code_depnum_ccdc_archive 'CCDC 1890170'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H70 Mg2 N4'
_chemical_formula_weight         895.82

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   15.3389(6)
_cell_length_b                   14.0741(5)
_cell_length_c                   23.7894(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5135.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5097
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      26.13

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9800
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75822
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.019
_diffrn_reflns_theta_max         26.128
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5097
_reflns_number_gt                2909
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0981P)²+3.0637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5097
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.2100
_refine_ls_wR_factor_gt          0.1840
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.51747(8) 0.46082(7) 0.58685(4) 0.0369(3) Uani 1 1 d . . . . .
N1 N 0.44894(17) 0.40895(18) 0.65245(11) 0.0336(7) Uani 1 1 d . . . . .
C1 C 0.4732(3) 0.4558(3) 0.50099(15) 0.0486(10) Uani 1 1 d . . . . .
H1 H 0.417132 0.454847 0.522415 0.058 Uiso 1 1 calc R U . . .
N2 N 0.63388(18) 0.44043(18) 0.62484(10) 0.0312(6) Uani 1 1 d . . . . .
C2 C 0.4931(3) 0.3796(2) 0.46043(14) 0.0414(9) Uani 1 1 d . . . . .
C3 C 0.4301(3) 0.3089(3) 0.45015(15) 0.0483(10) Uani 1 1 d . . . . .
H3 H 0.375893 0.311814 0.469382 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4446(3) 0.2374(3) 0.41384(15) 0.0470(10) Uani 1 1 d . . . . .
H4 H 0.400464 0.190851 0.408695 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5208(2) 0.2290(2) 0.38390(14) 0.0388(9) Uani 1 1 d . . . . .
H5 H 0.529623 0.177246 0.358898 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5838(2) 0.2968(3) 0.39087(15) 0.0436(9) Uani 1 1 d . . . . .
H6 H 0.636901 0.293073 0.370433 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5691(3) 0.3725(3) 0.42875(15) 0.0497(11) Uani 1 1 d . . . . .
H7 H 0.612592 0.420164 0.432726 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3589(2) 0.4357(2) 0.65508(14) 0.0344(8) Uani 1 1 d . . . . .
C9 C 0.3347(2) 0.5146(2) 0.68723(14) 0.0366(8) Uani 1 1 d . . . . .
C10 C 0.3997(3) 0.5630(3) 0.72549(15) 0.0469(10) Uani 1 1 d . . . . .
H10A H 0.373379 0.620434 0.741477 0.070 Uiso 1 1 calc R U . . .
H10B H 0.451722 0.580389 0.703894 0.070 Uiso 1 1 calc R U . . .
H10C H 0.416131 0.519624 0.755916 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2502(2) 0.5480(2) 0.68311(15) 0.0409(9) Uani 1 1 d . . . . .
H11 H 0.234169 0.602412 0.704387 0.049 Uiso 1 1 calc R U . . .
C12 C 0.1877(2) 0.5054(2) 0.64918(16) 0.0447(9) Uani 1 1 d . . . . .
C13 C 0.0962(3) 0.5421(3) 0.6467(2) 0.0693(13) Uani 1 1 d . . . . .
H13A H 0.066664 0.528771 0.682345 0.104 Uiso 1 1 calc R U . . .
H13B H 0.064931 0.510680 0.615940 0.104 Uiso 1 1 calc R U . . .
H13C H 0.097133 0.610819 0.640116 0.104 Uiso 1 1 calc R U . . .
C14 C 0.2136(2) 0.4265(3) 0.61860(16) 0.0443(9) Uani 1 1 d . . . . .
H14 H 0.172137 0.395973 0.595102 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2972(2) 0.3904(2) 0.62084(15) 0.0396(9) Uani 1 1 d . . . . .
C16 C 0.3210(3) 0.3027(3) 0.58801(17) 0.0543(11) Uani 1 1 d . . . . .
H16A H 0.324098 0.248138 0.613505 0.081 Uiso 1 1 calc R U . . .
H16B H 0.377761 0.312048 0.569933 0.081 Uiso 1 1 calc R U . . .
H16C H 0.276608 0.290898 0.559212 0.081 Uiso 1 1 calc R U . . .
C17 C 0.4840(2) 0.3537(2) 0.69161(14) 0.0335(8) Uani 1 1 d . . . . .
C18 C 0.4255(2) 0.3050(3) 0.73343(16) 0.0458(10) Uani 1 1 d . . . . .
H18A H 0.406072 0.351062 0.761669 0.069 Uiso 1 1 calc R U . . .
H18B H 0.457677 0.253619 0.751932 0.069 Uiso 1 1 calc R U . . .
H18C H 0.374725 0.278636 0.713911 0.069 Uiso 1 1 calc R U . . .
C19 C 0.5736(2) 0.3391(2) 0.69701(14) 0.0318(8) Uani 1 1 d . . . . .
H19 H 0.589927 0.291063 0.723024 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6431(2) 0.3846(2) 0.66981(13) 0.0296(8) Uani 1 1 d . . . . .
C21 C 0.7324(2) 0.3697(2) 0.69454(14) 0.0352(8) Uani 1 1 d . . . . .
H21A H 0.773233 0.352076 0.664626 0.053 Uiso 1 1 calc R U . . .
H21B H 0.729953 0.318751 0.722573 0.053 Uiso 1 1 calc R U . . .
H21C H 0.752095 0.428557 0.712503 0.053 Uiso 1 1 calc R U . . .
C22 C 0.7085(2) 0.4927(2) 0.60578(13) 0.0315(8) Uani 1 1 d . . . . .
C23 C 0.7581(2) 0.4600(2) 0.56038(14) 0.0346(8) Uani 1 1 d . . . . .
C24 C 0.7378(3) 0.3670(2) 0.53314(15) 0.0448(9) Uani 1 1 d . . . . .
H24A H 0.773350 0.359621 0.499207 0.067 Uiso 1 1 calc R U . . .
H24B H 0.675870 0.365037 0.522968 0.067 Uiso 1 1 calc R U . . .
H24C H 0.750721 0.315178 0.559383 0.067 Uiso 1 1 calc R U . . .
C25 C 0.8277(2) 0.5147(2) 0.54217(15) 0.0427(9) Uani 1 1 d . . . . .
H25 H 0.861458 0.492870 0.511283 0.051 Uiso 1 1 calc R U . . .
C26 C 0.8499(2) 0.6000(2) 0.56734(16) 0.0438(9) Uani 1 1 d . . . . .
C27 C 0.9253(3) 0.6592(3) 0.54645(19) 0.0585(12) Uani 1 1 d . . . . .
H27A H 0.905856 0.698901 0.514994 0.088 Uiso 1 1 calc R U . . .
H27B H 0.972379 0.617298 0.533833 0.088 Uiso 1 1 calc R U . . .
H27C H 0.946500 0.699899 0.576947 0.088 Uiso 1 1 calc R U . . .
C28 C 0.7990(2) 0.6305(2) 0.61208(15) 0.0415(9) Uani 1 1 d . . . . .
H28 H 0.813394 0.688681 0.630042 0.050 Uiso 1 1 calc R U . . .
C29 C 0.7284(2) 0.5795(2) 0.63148(14) 0.0354(8) Uani 1 1 d . . . . .
C30 C 0.6729(3) 0.6159(2) 0.67882(15) 0.0449(9) Uani 1 1 d . . . . .
H30A H 0.698364 0.674677 0.693662 0.067 Uiso 1 1 calc R U . . .
H30B H 0.670356 0.568148 0.708736 0.067 Uiso 1 1 calc R U . . .
H30C H 0.613945 0.628749 0.664952 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
Mg1 N1 2.018(3) . ?
Mg1 N2 2.022(3) . ?
Mg1 C2 2.518(3) 5_666 ?
Mg1 C7 2.721(4) 5_666 ?
N1 C17 1.327(4) . ?
N1 C8 1.433(4) . ?
C1 C2 1.475(5) . ?
C1 C1 1.491(7) 5_666 ?
C1 H1 1.0000 . ?
N2 C20 1.335(4) . ?
N2 C22 1.435(4) . ?
C2 C7 1.392(5) . ?
C2 C3 1.408(5) . ?
C3 C4 1.345(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.399(5) . ?
C8 C15 1.402(5) . ?
C9 C11 1.383(5) . ?
C9 C10 1.512(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 C14 1.386(5) . ?
C12 C13 1.496(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.506(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.396(5) . ?
C17 C18 1.505(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.402(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.505(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.399(4) . ?
C22 C29 1.399(4) . ?
C23 C25 1.386(5) . ?
C23 C24 1.494(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9500 . ?
C26 C28 1.388(5) . ?
C26 C27 1.509(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.379(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.501(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N2 93.61(11) . . ?
N1 Mg1 C2 129.40(12) . 5_666 ?
N2 Mg1 C2 112.54(13) . 5_666 ?
N1 Mg1 C7 99.38(12) . 5_666 ?
N2 Mg1 C7 127.92(12) . 5_666 ?
C2 Mg1 C7 30.51(11) 5_666 5_666 ?
C17 N1 C8 120.9(3) . . ?
C17 N1 Mg1 122.9(2) . . ?
C8 N1 Mg1 116.2(2) . . ?
C2 C1 C1 118.2(4) . 5_666 ?
C2 C1 Mg1 76.92(19) . 5_666 ?
C1 C1 Mg1 62.1(2) 5_666 5_666 ?
C2 C1 H1 120.1 . . ?
C1 C1 H1 120.1 5_666 . ?
Mg1 C1 H1 120.1 5_666 . ?
C20 N2 C22 118.1(3) . . ?
C20 N2 Mg1 122.4(2) . . ?
C22 N2 Mg1 119.39(19) . . ?
C7 C2 C3 115.5(3) . . ?
C7 C2 C1 125.4(4) . . ?
C3 C2 C1 119.0(3) . . ?
C7 C2 Mg1 82.9(2) . 5_666 ?
C3 C2 Mg1 120.6(2) . 5_666 ?
C1 C2 Mg1 68.27(18) . 5_666 ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 122.5(4) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 122.1(3) . . ?
C2 C7 Mg1 66.6(2) . 5_666 ?
C6 C7 Mg1 129.8(2) . 5_666 ?
C2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
Mg1 C7 H7 75.4 5_666 . ?
C9 C8 C15 120.0(3) . . ?
C9 C8 N1 119.2(3) . . ?
C15 C8 N1 120.4(3) . . ?
C11 C9 C8 118.7(3) . . ?
C11 C9 C10 120.5(3) . . ?
C8 C9 C10 120.8(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 122.8(3) . . ?
C9 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C14 C12 C11 116.9(3) . . ?
C14 C12 C13 121.6(4) . . ?
C11 C12 C13 121.4(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C12 122.8(3) . . ?
C15 C14 H14 118.6 . . ?
C12 C14 H14 118.6 . . ?
C14 C15 C8 118.8(3) . . ?
C14 C15 C16 120.5(3) . . ?
C8 C15 C16 120.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C19 123.4(3) . . ?
N1 C17 C18 119.3(3) . . ?
C19 C17 C18 117.3(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 C20 129.7(3) . . ?
C17 C19 H19 115.1 . . ?
C20 C19 H19 115.1 . . ?
N2 C20 C19 123.9(3) . . ?
N2 C20 C21 119.4(3) . . ?
C19 C20 C21 116.6(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 . . ?
C23 C22 C29 120.4(3) . . ?
C23 C22 N2 120.6(3) . . ?
C29 C22 N2 118.9(3) . . ?
C25 C23 C22 118.5(3) . . ?
C25 C23 C24 120.8(3) . . ?
C22 C23 C24 120.7(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C23 122.4(3) . . ?
C26 C25 H25 118.8 . . ?
C23 C25 H25 118.8 . . ?
C25 C26 C28 117.5(3) . . ?
C25 C26 C27 121.6(4) . . ?
C28 C26 C27 120.8(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C26 122.5(3) . . ?
C29 C28 H28 118.7 . . ?
C26 C28 H28 118.7 . . ?
C28 C29 C22 118.6(3) . . ?
C28 C29 C30 121.2(3) . . ?
C22 C29 C30 120.2(3) . . ?
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 . . ?

_refine_diff_density_max         1.125
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.060

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

data_Cj1322
_database_code_depnum_ccdc_archive 'CCDC 1890172'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H114 B2 Cd2 N6 Si2'
_chemical_formula_weight         1618.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

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

_cell_length_a                   14.733(3)
_cell_length_b                   27.815(6)
_cell_length_c                   11.021(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4516.4(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7903
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      25.25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.543
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_T_max  0.9378
_exptl_absorpt_process_details   XDS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29143
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.930
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             7903
_reflns_number_gt                7536
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.975

_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       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_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)+(0.0645P)²+4.9816P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3178 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7903
_refine_ls_number_parameters     479
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.50262(3) 0.45269(2) 0.30698(3) 0.02272(13) Uani 1 1 d . . . . .
Si1 Si 0.41806(10) 0.34678(5) 0.37247(13) 0.0211(3) Uani 1 1 d . . . . .
N1 N 0.5938(3) 0.30967(16) 0.1743(4) 0.0210(9) Uani 1 1 d . . . . .
C1 C 0.5301(4) 0.2763(2) 0.1204(5) 0.0232(11) Uani 1 1 d . . . . .
B1 B 0.5795(4) 0.3550(2) 0.2410(6) 0.0235(12) Uani 1 1 d . . . . .
N2 N 0.6712(3) 0.37563(16) 0.2394(4) 0.0226(10) Uani 1 1 d . . . . .
C2 C 0.4756(3) 0.2924(2) 0.0227(5) 0.0235(12) Uani 1 1 d . . . . .
N3 N 0.5044(4) 0.37628(13) 0.2964(4) 0.0223(8) Uani 1 1 d . . . . .
C3 C 0.4179(4) 0.2592(2) -0.0324(6) 0.0306(13) Uani 1 1 d . . . . .
H3 H 0.378377 0.269392 -0.095436 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4173(4) 0.2116(2) 0.0037(6) 0.0365(15) Uani 1 1 d . . . . .
H4 H 0.378714 0.189299 -0.036436 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4722(4) 0.1960(2) 0.0973(6) 0.0299(13) Uani 1 1 d . . . . .
H5 H 0.471088 0.163155 0.120507 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5293(4) 0.2279(2) 0.1583(5) 0.0245(12) Uani 1 1 d . . . . .
C7 C 0.5908(4) 0.2090(2) 0.2583(6) 0.0287(12) Uani 1 1 d . . . . .
H7 H 0.616629 0.237206 0.302708 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5384(5) 0.1779(2) 0.3499(6) 0.0349(14) Uani 1 1 d . . . . .
H8A H 0.488749 0.196762 0.385007 0.052 Uiso 1 1 calc R U . . .
H8B H 0.579597 0.167478 0.414569 0.052 Uiso 1 1 calc R U . . .
H8C H 0.513502 0.149657 0.308476 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6704(5) 0.1800(2) 0.2039(6) 0.0370(14) Uani 1 1 d . . . . .
H9A H 0.647166 0.150359 0.167346 0.056 Uiso 1 1 calc R U . . .
H9B H 0.713771 0.171977 0.268246 0.056 Uiso 1 1 calc R U . . .
H9C H 0.700879 0.199320 0.141652 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4817(4) 0.3434(2) -0.0255(5) 0.0258(12) Uani 1 1 d . . . . .
H10 H 0.499094 0.364811 0.043492 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3922(5) 0.3623(3) -0.0786(7) 0.0461(18) Uani 1 1 d . . . . .
H11A H 0.383541 0.349012 -0.160157 0.069 Uiso 1 1 calc R U . . .
H11B H 0.394360 0.397421 -0.083025 0.069 Uiso 1 1 calc R U . . .
H11C H 0.341677 0.352378 -0.026437 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5565(4) 0.3461(2) -0.1203(7) 0.0386(15) Uani 1 1 d . . . . .
H12A H 0.614414 0.336700 -0.083431 0.058 Uiso 1 1 calc R U . . .
H12B H 0.561068 0.379070 -0.150995 0.058 Uiso 1 1 calc R U . . .
H12C H 0.542352 0.324267 -0.187453 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6849(4) 0.3058(2) 0.1408(5) 0.0254(12) Uani 1 1 d . . . . .
H13 H 0.710479 0.279564 0.097408 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7309(4) 0.3445(2) 0.1791(6) 0.0263(12) Uani 1 1 d . . . . .
H14 H 0.793875 0.349977 0.167189 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6985(4) 0.42385(19) 0.2663(5) 0.0222(11) Uani 1 1 d . . . . .
C16 C 0.7134(4) 0.4370(2) 0.3894(5) 0.0248(12) Uani 1 1 d . . . . .
C17 C 0.7425(4) 0.4837(2) 0.4122(6) 0.0312(14) Uani 1 1 d . . . . .
H17 H 0.752580 0.493744 0.493545 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7569(4) 0.5159(2) 0.3183(7) 0.0346(14) Uani 1 1 d . . . . .
H18 H 0.778382 0.547361 0.335672 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7402(4) 0.5026(3) 0.1989(5) 0.0342(12) Uani 1 1 d . . . . .
H19 H 0.749513 0.525291 0.135635 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7098(4) 0.4564(2) 0.1708(5) 0.0262(12) Uani 1 1 d . . . . .
C21 C 0.6910(5) 0.4423(2) 0.0400(5) 0.0340(14) Uani 1 1 d . . . . .
H21 H 0.666177 0.408881 0.039617 0.041 Uiso 1 1 calc R U . . .
C22 C 0.6205(6) 0.4756(3) -0.0193(7) 0.0506(19) Uani 1 1 d . . . . .
H22A H 0.564821 0.475625 0.029421 0.076 Uiso 1 1 calc R U . . .
H22B H 0.606761 0.463971 -0.101258 0.076 Uiso 1 1 calc R U . . .
H22C H 0.644811 0.508306 -0.023944 0.076 Uiso 1 1 calc R U . . .
C23 C 0.7782(6) 0.4426(3) -0.0344(7) 0.056(2) Uani 1 1 d . . . . .
H23A H 0.803339 0.475239 -0.036147 0.084 Uiso 1 1 calc R U . . .
H23B H 0.765052 0.432079 -0.117389 0.084 Uiso 1 1 calc R U . . .
H23C H 0.822413 0.420712 0.002537 0.084 Uiso 1 1 calc R U . . .
C24 C 0.6997(5) 0.4003(2) 0.4899(6) 0.0293(14) Uani 1 1 d . . . . .
H24 H 0.643347 0.381672 0.470964 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7789(5) 0.3646(3) 0.4956(7) 0.0457(17) Uani 1 1 d . . . . .
H25A H 0.785174 0.348346 0.417098 0.069 Uiso 1 1 calc R U . . .
H25B H 0.767112 0.340659 0.558964 0.069 Uiso 1 1 calc R U . . .
H25C H 0.835119 0.381893 0.514354 0.069 Uiso 1 1 calc R U . . .
C26 C 0.6874(5) 0.4233(3) 0.6160(6) 0.0404(16) Uani 1 1 d . . . . .
H26A H 0.744308 0.438682 0.640893 0.061 Uiso 1 1 calc R U . . .
H26B H 0.670994 0.398438 0.675004 0.061 Uiso 1 1 calc R U . . .
H26C H 0.639124 0.447511 0.612305 0.061 Uiso 1 1 calc R U . . .
C27 C 0.3248(4) 0.3221(2) 0.2755(5) 0.0252(12) Uani 1 1 d . . . . .
C28 C 0.2647(5) 0.3531(3) 0.2139(6) 0.0363(16) Uani 1 1 d . . . . .
H28 H 0.271702 0.386886 0.222441 0.044 Uiso 1 1 calc R U . . .
C29 C 0.1947(4) 0.3351(3) 0.1401(6) 0.0436(17) Uani 1 1 d . . . . .
H29 H 0.154896 0.356680 0.099607 0.052 Uiso 1 1 calc R U . . .
C30 C 0.1838(4) 0.2865(3) 0.1266(6) 0.0427(17) Uani 1 1 d . . . . .
H30 H 0.136001 0.274336 0.077564 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2416(4) 0.2554(3) 0.1834(6) 0.0395(16) Uani 1 1 d . . . . .
H31 H 0.234331 0.221722 0.172352 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3113(4) 0.2725(2) 0.2574(6) 0.0301(13) Uani 1 1 d . . . . .
H32 H 0.350424 0.250175 0.296519 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4595(4) 0.2975(2) 0.4750(6) 0.0262(13) Uani 1 1 d . . . . .
C34 C 0.3947(5) 0.2721(2) 0.5446(5) 0.0300(13) Uani 1 1 d . . . . .
H34 H 0.331796 0.277346 0.530884 0.036 Uiso 1 1 calc R U . . .
C35 C 0.4221(5) 0.2391(2) 0.6338(6) 0.0364(15) Uani 1 1 d . . . . .
H35 H 0.377758 0.222393 0.680019 0.044 Uiso 1 1 calc R U . . .
C36 C 0.5129(6) 0.2308(2) 0.6548(5) 0.0396(16) Uani 1 1 d . . . . .
H36 H 0.531127 0.208402 0.715269 0.048 Uiso 1 1 calc R U . . .
C37 C 0.5777(5) 0.2552(2) 0.5871(6) 0.0352(14) Uani 1 1 d . . . . .
H37 H 0.640414 0.249549 0.601390 0.042 Uiso 1 1 calc R U . . .
C38 C 0.5511(4) 0.2880(2) 0.4983(6) 0.0271(13) Uani 1 1 d . . . . .
H38 H 0.596233 0.304306 0.452493 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3667(4) 0.3896(2) 0.4862(5) 0.0241(11) Uani 1 1 d . . . . .
C40 C 0.2734(4) 0.3902(2) 0.5150(6) 0.0277(13) Uani 1 1 d . . . . .
H40 H 0.232355 0.371611 0.467959 0.033 Uiso 1 1 calc R U . . .
C41 C 0.2403(5) 0.4176(2) 0.6109(6) 0.0357(14) Uani 1 1 d . . . . .
H41 H 0.177048 0.417578 0.627586 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2979(5) 0.4448(2) 0.6824(6) 0.0350(14) Uani 1 1 d . . . . .
H42 H 0.274596 0.463316 0.747933 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3908(5) 0.4448(2) 0.6569(5) 0.0340(14) Uani 1 1 d . . . . .
H43 H 0.431415 0.463464 0.704534 0.041 Uiso 1 1 calc R U . . .
C44 C 0.4234(4) 0.4170(2) 0.5607(5) 0.0273(12) Uani 1 1 d . . . . .
H44 H 0.486877 0.416769 0.545225 0.033 Uiso 1 1 calc R U . . .
C45 C 0.9760(17) 0.4106(5) 0.244(2) 0.089(7) Uiso 0.5 1 d D . P A 1
H45A H 1.014569 0.406006 0.315449 0.133 Uiso 0.5 1 calc R U P A 1
H45B H 0.988071 0.385085 0.184901 0.133 Uiso 0.5 1 calc R U P A 1
H45C H 0.912053 0.409531 0.268278 0.133 Uiso 0.5 1 calc R U P A 1
C46 C 0.996(2) 0.4577(7) 0.189(2) 0.122(10) Uiso 0.5 1 d D . P A 1
H46A H 0.949072 0.464445 0.126659 0.146 Uiso 0.5 1 calc R U P A 1
H46B H 1.055032 0.455397 0.146119 0.146 Uiso 0.5 1 calc R U P A 1
C47 C 1.000000 0.500000 0.275(3) 0.220(15) Uiso 0.5 2 d DS . P A 1
H47A H 0.945286 0.501450 0.327066 0.264 Uiso 0.25 1 calc R U P A 1
H47B H 1.054713 0.498550 0.327069 0.264 Uiso 0.25 1 calc R U P A 1
C47A C 1.000000 0.500000 0.275(3) 0.220(15) Uiso 0.5 2 d S . P B 2
H47C H 1.055459 0.500054 0.224325 0.264 Uiso 0.25 1 calc R U P B 2
H47D H 0.944541 0.499946 0.224325 0.264 Uiso 0.25 1 calc R U P B 2
C48 C 1.000(2) 0.4547(7) 0.394(2) 0.096(7) Uiso 0.5 1 d D . P B 2
H48A H 1.050734 0.460807 0.451440 0.115 Uiso 0.5 1 calc R U P B 2
H48B H 0.942456 0.456071 0.440240 0.115 Uiso 0.5 1 calc R U P B 2
C49 C 1.011(2) 0.4060(7) 0.337(2) 0.095(7) Uiso 0.5 1 d D . P B 2
H49A H 1.016692 0.409614 0.248577 0.142 Uiso 0.5 1 calc R U P B 2
H49B H 0.957929 0.386109 0.355326 0.142 Uiso 0.5 1 calc R U P B 2
H49C H 1.065784 0.390415 0.368705 0.142 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.129(4) . ?
Cd1 Cd1 2.6328(8) 2_665 ?
Si1 N3 1.730(5) . ?
Si1 C27 1.871(6) . ?
Si1 C33 1.879(6) . ?
Si1 C39 1.887(6) . ?
N1 C13 1.396(7) . ?
N1 C1 1.448(7) . ?
N1 B1 1.476(8) . ?
C1 C6 1.410(8) . ?
C1 C2 1.417(8) . ?
B1 N3 1.395(8) . ?
B1 N2 1.468(8) . ?
N2 C14 1.401(7) . ?
N2 C15 1.431(7) . ?
C2 C3 1.395(8) . ?
C2 C10 1.517(8) . ?
C3 C4 1.382(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.520(8) . ?
C7 C8 1.537(8) . ?
C7 C9 1.544(8) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.521(8) . ?
C10 C11 1.534(8) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.341(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.398(8) . ?
C15 C16 1.422(8) . ?
C16 C17 1.393(8) . ?
C16 C24 1.520(8) . ?
C17 C18 1.385(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.519(8) . ?
C21 C23 1.525(10) . ?
C21 C22 1.537(10) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.534(9) . ?
C24 C26 1.542(9) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.409(8) . ?
C27 C28 1.410(9) . ?
C28 C29 1.406(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.366(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.399(8) . ?
C33 C34 1.414(8) . ?
C34 C35 1.404(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.397(8) . ?
C39 C40 1.412(8) . ?
C40 C41 1.390(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.474(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.515(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 H47C 1.45(3) 2_765 ?
C46 H47D 1.52(3) 2_765 ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.99(2) 2_765 ?
C47 H47D 0.99(2) 2_765 ?
C47A C48 1.82(3) 2_765 ?
C47A C48 1.82(3) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48 C49 1.506(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
N3 Cd1 Cd1 176.70(11) . 2_665 ?
N3 Si1 C27 115.9(2) . . ?
N3 Si1 C33 113.5(3) . . ?
C27 Si1 C33 108.3(3) . . ?
N3 Si1 C39 108.5(2) . . ?
C27 Si1 C39 108.5(3) . . ?
C33 Si1 C39 101.0(3) . . ?
C13 N1 C1 117.7(4) . . ?
C13 N1 B1 109.6(4) . . ?
C1 N1 B1 131.3(5) . . ?
C6 C1 C2 121.5(5) . . ?
C6 C1 N1 119.8(5) . . ?
C2 C1 N1 118.5(5) . . ?
N3 B1 N2 124.8(5) . . ?
N3 B1 N1 133.9(5) . . ?
N2 B1 N1 101.3(5) . . ?
C14 N2 C15 120.1(5) . . ?
C14 N2 B1 110.0(5) . . ?
C15 N2 B1 128.4(5) . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 C10 120.2(5) . . ?
C1 C2 C10 121.9(5) . . ?
B1 N3 Si1 126.4(4) . . ?
B1 N3 Cd1 117.2(4) . . ?
Si1 N3 Cd1 116.0(2) . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.0(6) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 117.9(5) . . ?
C5 C6 C7 119.4(5) . . ?
C1 C6 C7 122.6(5) . . ?
C6 C7 C8 111.8(5) . . ?
C6 C7 C9 110.6(5) . . ?
C8 C7 C9 110.0(5) . . ?
C6 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C12 109.3(5) . . ?
C2 C10 C11 113.8(5) . . ?
C12 C10 C11 110.1(5) . . ?
C2 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 109.9(5) . . ?
C14 C13 H13 125.1 . . ?
N1 C13 H13 125.1 . . ?
C13 C14 N2 109.2(5) . . ?
C13 C14 H14 125.4 . . ?
N2 C14 H14 125.4 . . ?
C20 C15 C16 122.3(5) . . ?
C20 C15 N2 119.0(5) . . ?
C16 C15 N2 118.8(5) . . ?
C17 C16 C15 117.4(5) . . ?
C17 C16 C24 122.5(5) . . ?
C15 C16 C24 120.2(5) . . ?
C18 C17 C16 121.0(6) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.8(6) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 117.9(5) . . ?
C19 C20 C21 120.4(5) . . ?
C15 C20 C21 121.7(5) . . ?
C20 C21 C23 110.8(6) . . ?
C20 C21 C22 111.9(6) . . ?
C23 C21 C22 109.8(6) . . ?
C20 C21 H21 108.1 . . ?
C23 C21 H21 108.1 . . ?
C22 C21 H21 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 C25 111.3(6) . . ?
C16 C24 C26 113.2(5) . . ?
C25 C24 C26 108.8(6) . . ?
C16 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 116.3(5) . . ?
C32 C27 Si1 122.9(5) . . ?
C28 C27 Si1 120.8(5) . . ?
C29 C28 C27 121.5(7) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 120.0(7) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.7(7) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 121.4(6) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C38 C33 C34 117.2(6) . . ?
C38 C33 Si1 124.1(5) . . ?
C34 C33 Si1 118.2(5) . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.5(6) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.7(6) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 120.2(7) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 121.6(6) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C44 C39 C40 116.3(5) . . ?
C44 C39 Si1 119.7(4) . . ?
C40 C39 Si1 123.2(5) . . ?
C41 C40 C39 121.3(6) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 121.2(6) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 119.0(6) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C44 C43 C42 119.4(6) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C39 122.8(6) . . ?
C43 C44 H44 118.6 . . ?
C39 C44 H44 118.6 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C45 C46 C47 116.0(13) . . ?
C45 C46 H46A 108.3 . . ?
C47 C46 H46A 108.3 . . ?
C45 C46 H46B 108.3 . . ?
C47 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C45 C46 H47C 120(2) . 2_765 ?
C47 C46 H47C 38.9(11) . 2_765 ?
H46A C46 H47C 70.7 . 2_765 ?
H46B C46 H47C 129.7 . 2_765 ?
C45 C46 H47D 134(2) . 2_765 ?
C47 C46 H47D 38.1(12) . 2_765 ?
H46A C46 H47D 115.7 . 2_765 ?
H46B C46 H47D 70.5 . 2_765 ?
C46 C47 C46 102(2) 2_765 . ?
C46 C47 H47A 111.3 2_765 . ?
C46 C47 H47A 111.3 . . ?
C46 C47 H47B 111.3 2_765 . ?
C46 C47 H47B 111.3 . . ?
H47A C47 H47B 109.2 . . ?
C46 C47 H47C 71(2) 2_765 2_765 ?
C46 C47 H47C 67.2(18) . 2_765 ?
H47A C47 H47C 69.8 . 2_765 ?
H47B C47 H47C 177.4 . 2_765 ?
C46 C47 H47D 67.2(18) 2_765 2_765 ?
C46 C47 H47D 71(2) . 2_765 ?
H47A C47 H47D 177.4 . 2_765 ?
H47B C47 H47D 69.8 . 2_765 ?
C48 C47A C48 88(2) 2_765 . ?
C48 C47A H47C 114.1 2_765 . ?
C48 C47A H47C 114.1 . . ?
C48 C47A H47D 114.1 2_765 . ?
C48 C47A H47D 114.1 . . ?
H47C C47A H47D 111.2 . . ?
H47A C47A H47B 109.2 2_765 2_765 ?
C49 C48 C47A 108.6(18) . . ?
C49 C48 H48A 110.0 . . ?
C47A C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
C47A C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_refine_diff_density_max         0.969
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.098


# start Validation Reply Form
_vrf_PLAT601_Cj1322              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 202 Ang**3
RESPONSE: No residual electron density peaks of > 1 e/A were located from the 
final difference map, suggesting no solvent of crystallisation, other than the
modelled hexane, is present.
;
_vrf_PLAT770_Cj1322              
;
PROBLEM: Suspect C-H Bond in CIF: C46 --H47C . 1.45 Ang.
RESPONSE: This arises from modelling of the disordered pentane of crystallisation
one C atom of which sits on a special position.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_Cj1328
_database_code_depnum_ccdc_archive 'CCDC 1890173'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H68 Mg2 N4'
_chemical_formula_weight         893.80

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

_space_group_crystal_system      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                   13.659(4)
_cell_length_b                   14.429(4)
_cell_length_c                   15.718(5)
_cell_angle_alpha                67.851(10)
_cell_angle_beta                 79.390(10)
_cell_angle_gamma                66.344(10)
_cell_volume                     2626.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    16900
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      26.17

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9721
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16900
_diffrn_reflns_av_unetI/netI     0.1313
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.068
_diffrn_reflns_theta_max         26.172
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16900
_reflns_number_gt                10112
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1369P)²+1.3421P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16900
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1640
_refine_ls_R_factor_gt           0.0916
_refine_ls_wR_factor_ref         0.2650
_refine_ls_wR_factor_gt          0.2142
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.26357(13) 0.22852(13) 0.70338(11) 0.0214(4) Uani 1 1 d . . . . .
Mg2 Mg 0.26303(14) 0.53483(13) 0.75641(12) 0.0243(4) Uani 1 1 d . . . . .
N1 N 0.3522(3) 0.0968(3) 0.6670(3) 0.0208(9) Uani 1 1 d . . . . .
N2 N 0.1271(3) 0.1979(3) 0.7211(3) 0.0216(9) Uani 1 1 d . . . . .
N3 N 0.3721(3) 0.5506(3) 0.8164(3) 0.0230(10) Uani 1 1 d . . . . .
N4 N 0.1519(3) 0.6781(3) 0.7574(3) 0.0243(10) Uani 1 1 d . . . . .
C1 C 0.4664(4) 0.0639(4) 0.6701(3) 0.0221(11) Uani 1 1 d . . . . .
C2 C 0.5183(4) 0.1261(4) 0.6019(3) 0.0215(11) Uani 1 1 d . . . . .
C3 C 0.6264(4) 0.1024(4) 0.6119(4) 0.0280(13) Uani 1 1 d . . . . .
H3 H 0.662624 0.144019 0.566302 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6819(4) 0.0196(4) 0.6865(4) 0.0307(13) Uani 1 1 d . . . . .
C5 C 0.6290(4) -0.0411(4) 0.7511(4) 0.0317(13) Uani 1 1 d . . . . .
H5 H 0.666894 -0.098692 0.801901 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5212(4) -0.0208(4) 0.7444(4) 0.0281(12) Uani 1 1 d . . . . .
C7 C 0.4600(4) 0.2158(4) 0.5202(3) 0.0278(12) Uani 1 1 d . . . . .
H7A H 0.418918 0.190865 0.494579 0.042 Uiso 1 1 calc R U . . .
H7B H 0.511729 0.238491 0.473372 0.042 Uiso 1 1 calc R U . . .
H7C H 0.411181 0.276701 0.539239 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4661(5) -0.0894(5) 0.8164(4) 0.0409(15) Uani 1 1 d . . . . .
H8A H 0.451393 -0.134107 0.790194 0.061 Uiso 1 1 calc R U . . .
H8B H 0.398628 -0.043165 0.837138 0.061 Uiso 1 1 calc R U . . .
H8C H 0.512351 -0.135644 0.868743 0.061 Uiso 1 1 calc R U . . .
C9 C 0.7985(4) -0.0022(5) 0.6953(5) 0.0487(17) Uani 1 1 d . . . . .
H9A H 0.822544 -0.055586 0.755557 0.073 Uiso 1 1 calc R U . . .
H9B H 0.806459 0.064642 0.689104 0.073 Uiso 1 1 calc R U . . .
H9C H 0.841829 -0.029626 0.646828 0.073 Uiso 1 1 calc R U . . .
C10 C 0.3102(4) 0.0433(4) 0.6406(3) 0.0232(11) Uani 1 1 d . . . . .
C11 C 0.3815(4) -0.0443(5) 0.6027(4) 0.0364(14) Uani 1 1 d . . . . .
H11A H 0.456455 -0.059268 0.610646 0.055 Uiso 1 1 calc R U . . .
H11B H 0.369089 -0.021123 0.537189 0.055 Uiso 1 1 calc R U . . .
H11C H 0.365257 -0.109511 0.635688 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2003(4) 0.0654(4) 0.6448(3) 0.0236(12) Uani 1 1 d . . . . .
H12 H 0.179588 0.028439 0.616682 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1155(4) 0.1340(4) 0.6842(3) 0.0232(12) Uani 1 1 d . . . . .
C14 C 0.0048(4) 0.1335(4) 0.6834(4) 0.0277(13) Uani 1 1 d . . . . .
H14A H -0.022602 0.108805 0.746758 0.042 Uiso 1 1 calc R U . . .
H14B H 0.008703 0.085125 0.651769 0.042 Uiso 1 1 calc R U . . .
H14C H -0.043342 0.206425 0.651212 0.042 Uiso 1 1 calc R U . . .
C15 C 0.0383(4) 0.2519(4) 0.7716(3) 0.0221(11) Uani 1 1 d . . . . .
C16 C -0.0227(4) 0.3608(4) 0.7303(3) 0.0229(11) Uani 1 1 d . . . . .
C17 C -0.1018(4) 0.4134(4) 0.7830(4) 0.0293(13) Uani 1 1 d . . . . .
H17 H -0.143868 0.486964 0.755077 0.035 Uiso 1 1 calc R U . . .
C18 C -0.1218(4) 0.3627(5) 0.8749(4) 0.0337(14) Uani 1 1 d . . . . .
C19 C -0.0602(4) 0.2551(5) 0.9138(4) 0.0307(13) Uani 1 1 d . . . . .
H19 H -0.073233 0.219069 0.976792 0.037 Uiso 1 1 calc R U . . .
C20 C 0.0204(4) 0.1976(4) 0.8641(4) 0.0252(12) Uani 1 1 d . . . . .
C21 C -0.0031(4) 0.4204(4) 0.6320(4) 0.0328(14) Uani 1 1 d . . . . .
H21A H 0.061376 0.436718 0.626118 0.049 Uiso 1 1 calc R U . . .
H21B H -0.064546 0.487569 0.610794 0.049 Uiso 1 1 calc R U . . .
H21C H 0.006603 0.376120 0.594487 0.049 Uiso 1 1 calc R U . . .
C22 C 0.0864(4) 0.0816(4) 0.9085(4) 0.0345(14) Uani 1 1 d . . . . .
H22A H 0.066734 0.037316 0.885390 0.052 Uiso 1 1 calc R U . . .
H22B H 0.073399 0.061156 0.975265 0.052 Uiso 1 1 calc R U . . .
H22C H 0.162372 0.070308 0.893833 0.052 Uiso 1 1 calc R U . . .
C23 C -0.2083(5) 0.4228(5) 0.9294(4) 0.0478(17) Uani 1 1 d . . . . .
H23A H -0.202161 0.379558 0.994867 0.072 Uiso 1 1 calc R U . . .
H23B H -0.278384 0.437268 0.909314 0.072 Uiso 1 1 calc R U . . .
H23C H -0.201012 0.490975 0.919745 0.072 Uiso 1 1 calc R U . . .
C24 C 0.4701(4) 0.4585(4) 0.8356(3) 0.0219(11) Uani 1 1 d . . . . .
C25 C 0.5612(4) 0.4582(4) 0.7775(4) 0.0255(12) Uani 1 1 d . . . . .
C26 C 0.6503(4) 0.3624(4) 0.7933(4) 0.0307(13) Uani 1 1 d . . . . .
H26 H 0.713006 0.362041 0.755125 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6507(4) 0.2685(4) 0.8621(4) 0.0271(12) Uani 1 1 d . . . . .
C28 C 0.5602(4) 0.2717(4) 0.9191(4) 0.0256(12) Uani 1 1 d . . . . .
H28 H 0.559735 0.208034 0.967813 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4700(4) 0.3647(4) 0.9078(3) 0.0211(11) Uani 1 1 d . . . . .
C30 C 0.5640(5) 0.5580(5) 0.7004(4) 0.0379(14) Uani 1 1 d . . . . .
H30A H 0.490762 0.607576 0.684048 0.057 Uiso 1 1 calc R U . . .
H30B H 0.602898 0.538830 0.646800 0.057 Uiso 1 1 calc R U . . .
H30C H 0.600239 0.592658 0.719932 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7470(4) 0.1651(5) 0.8745(4) 0.0431(16) Uani 1 1 d . . . . .
H31A H 0.752027 0.120636 0.939624 0.065 Uiso 1 1 calc R U . . .
H31B H 0.812011 0.181920 0.853316 0.065 Uiso 1 1 calc R U . . .
H31C H 0.739332 0.125985 0.838491 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3752(4) 0.3653(4) 0.9737(3) 0.0270(12) Uani 1 1 d . . . . .
H32A H 0.378365 0.291339 1.006270 0.040 Uiso 1 1 calc R U . . .
H32B H 0.309180 0.407235 0.939691 0.040 Uiso 1 1 calc R U . . .
H32C H 0.376056 0.397535 1.018250 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3580(4) 0.6344(4) 0.8398(4) 0.0249(12) Uani 1 1 d . . . . .
C34 C 0.4434(4) 0.6336(5) 0.8887(4) 0.0330(14) Uani 1 1 d . . . . .
H34A H 0.465567 0.567095 0.941538 0.049 Uiso 1 1 calc R U . . .
H34B H 0.415148 0.695472 0.910081 0.049 Uiso 1 1 calc R U . . .
H34C H 0.505123 0.637692 0.846406 0.049 Uiso 1 1 calc R U . . .
C35 C 0.2637(4) 0.7261(4) 0.8233(4) 0.0283(12) Uani 1 1 d . . . . .
H35 H 0.265344 0.783444 0.838131 0.034 Uiso 1 1 calc R U . . .
C36 C 0.1672(4) 0.7455(4) 0.7881(4) 0.0254(12) Uani 1 1 d . . . . .
C37 C 0.0764(4) 0.8490(4) 0.7873(4) 0.0354(14) Uani 1 1 d . . . . .
H37A H 0.042968 0.884087 0.727552 0.053 Uiso 1 1 calc R U . . .
H37B H 0.103941 0.896692 0.797889 0.053 Uiso 1 1 calc R U . . .
H37C H 0.023122 0.833500 0.835972 0.053 Uiso 1 1 calc R U . . .
C38 C 0.0485(4) 0.7054(4) 0.7251(4) 0.0264(12) Uani 1 1 d . . . . .
C39 C 0.0280(4) 0.7603(4) 0.6319(4) 0.0335(14) Uani 1 1 d . . . . .
C40 C -0.0686(5) 0.7777(5) 0.6006(4) 0.0421(16) Uani 1 1 d . . . . .
H40 H -0.082395 0.814046 0.537088 0.051 Uiso 1 1 calc R U . . .
C41 C -0.1460(5) 0.7429(5) 0.6600(5) 0.0435(16) Uani 1 1 d . . . . .
C42 C -0.1238(5) 0.6898(4) 0.7519(5) 0.0408(16) Uani 1 1 d . . . . .
H42 H -0.175722 0.665771 0.793154 0.049 Uiso 1 1 calc R U . . .
C43 C -0.0279(4) 0.6702(4) 0.7859(4) 0.0339(14) Uani 1 1 d . . . . .
C44 C 0.1076(5) 0.8025(5) 0.5664(4) 0.0459(16) Uani 1 1 d . . . . .
H44A H 0.175890 0.742911 0.567448 0.069 Uiso 1 1 calc R U . . .
H44B H 0.118236 0.855359 0.585003 0.069 Uiso 1 1 calc R U . . .
H44C H 0.080695 0.836670 0.504127 0.069 Uiso 1 1 calc R U . . .
C45 C -0.2502(5) 0.7613(6) 0.6246(6) 0.068(2) Uani 1 1 d . . . . .
H45A H -0.294655 0.837903 0.606648 0.102 Uiso 1 1 calc R U . . .
H45B H -0.288009 0.720035 0.672935 0.102 Uiso 1 1 calc R U . . .
H45C H -0.235356 0.737733 0.571069 0.102 Uiso 1 1 calc R U . . .
C46 C -0.0045(5) 0.6097(5) 0.8866(4) 0.0446(16) Uani 1 1 d . . . . .
H46A H 0.011324 0.654073 0.912415 0.067 Uiso 1 1 calc R U . . .
H46B H 0.057325 0.542693 0.892940 0.067 Uiso 1 1 calc R U . . .
H46C H -0.066879 0.593123 0.919645 0.067 Uiso 1 1 calc R U . . .
C47 C 0.2901(4) 0.4675(4) 0.5966(3) 0.0206(11) Uani 1 1 d . . . . .
C48 C 0.3669(4) 0.5110(4) 0.5938(4) 0.0277(12) Uani 1 1 d . . . . .
H48 H 0.411025 0.481919 0.644747 0.033 Uiso 1 1 calc R U . . .
C49 C 0.3796(5) 0.5951(5) 0.5183(4) 0.0353(14) Uani 1 1 d . . . . .
H49 H 0.432142 0.622640 0.518262 0.042 Uiso 1 1 calc R U . . .
C50 C 0.3172(5) 0.6390(5) 0.4435(4) 0.0350(14) Uani 1 1 d . . . . .
H50 H 0.325429 0.697389 0.392223 0.042 Uiso 1 1 calc R U . . .
C51 C 0.2426(4) 0.5971(4) 0.4442(4) 0.0319(13) Uani 1 1 d . . . . .
H51 H 0.198841 0.627057 0.392898 0.038 Uiso 1 1 calc R U . . .
C52 C 0.2303(4) 0.5126(4) 0.5180(4) 0.0268(12) Uani 1 1 d . . . . .
H52 H 0.179769 0.483859 0.515509 0.032 Uiso 1 1 calc R U . . .
C53 C 0.2783(4) 0.3769(4) 0.6762(3) 0.0205(11) Uani 1 1 d . . . . .
C54 C 0.2670(4) 0.3855(4) 0.7616(3) 0.0209(11) Uani 1 1 d . . . . .
C55 C 0.2739(4) 0.2877(4) 0.8420(4) 0.0238(12) Uani 1 1 d . . . . .
C56 C 0.3663(4) 0.1938(4) 0.8519(4) 0.0306(13) Uani 1 1 d . . . . .
H56 H 0.419980 0.192371 0.803945 0.037 Uiso 1 1 calc R U . . .
C57 C 0.3805(5) 0.1036(5) 0.9304(4) 0.0397(15) Uani 1 1 d . . . . .
H57 H 0.443349 0.041372 0.935275 0.048 Uiso 1 1 calc R U . . .
C58 C 0.3046(6) 0.1037(5) 1.0007(4) 0.0485(18) Uani 1 1 d . . . . .
H58 H 0.314872 0.042642 1.055055 0.058 Uiso 1 1 calc R U . . .
C59 C 0.2124(5) 0.1946(5) 0.9910(4) 0.0431(16) Uani 1 1 d . . . . .
H59 H 0.158656 0.194719 1.038928 0.052 Uiso 1 1 calc R U . . .
C60 C 0.1968(5) 0.2841(5) 0.9141(4) 0.0324(13) Uani 1 1 d . . . . .
H60 H 0.132563 0.344906 0.909650 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.030(4) . ?
Mg1 N1 2.031(4) . ?
Mg1 C53 2.106(5) . ?
Mg1 C55 2.666(5) . ?
Mg1 C56 2.727(5) . ?
Mg1 C54 2.763(5) . ?
Mg2 N4 2.018(4) . ?
Mg2 N3 2.026(4) . ?
Mg2 C54 2.104(5) . ?
Mg2 C48 2.758(5) . ?
N1 C10 1.334(6) . ?
N1 C1 1.442(6) . ?
N2 C13 1.329(6) . ?
N2 C15 1.436(6) . ?
N3 C33 1.327(6) . ?
N3 C24 1.439(6) . ?
N4 C36 1.334(6) . ?
N4 C38 1.440(6) . ?
C1 C6 1.390(7) . ?
C1 C2 1.400(7) . ?
C2 C3 1.400(7) . ?
C2 C7 1.503(7) . ?
C3 C4 1.387(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(8) . ?
C4 C9 1.516(7) . ?
C5 C6 1.398(7) . ?
C5 H5 0.9500 . ?
C6 C8 1.505(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.398(7) . ?
C10 C11 1.506(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.408(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.518(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.397(7) . ?
C15 C16 1.402(7) . ?
C16 C17 1.384(7) . ?
C16 C21 1.493(7) . ?
C17 C18 1.383(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(8) . ?
C18 C23 1.500(7) . ?
C19 C20 1.397(7) . ?
C19 H19 0.9500 . ?
C20 C22 1.498(7) . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.400(7) . ?
C24 C25 1.400(7) . ?
C25 C26 1.400(7) . ?
C25 C30 1.501(7) . ?
C26 C27 1.377(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(7) . ?
C27 C31 1.514(7) . ?
C28 C29 1.387(7) . ?
C28 H28 0.9500 . ?
C29 C32 1.502(7) . ?
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 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.404(7) . ?
C33 C34 1.505(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.406(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.508(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.396(7) . ?
C38 C43 1.397(8) . ?
C39 C40 1.388(8) . ?
C39 C44 1.503(8) . ?
C40 C41 1.396(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(9) . ?
C41 C45 1.512(8) . ?
C42 C43 1.388(8) . ?
C42 H42 0.9500 . ?
C43 C46 1.514(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.398(7) . ?
C47 C48 1.409(7) . ?
C47 C53 1.470(7) . ?
C48 C49 1.384(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.372(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.373(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.370(6) . ?
C54 C55 1.479(7) . ?
C55 C60 1.399(7) . ?
C55 C56 1.412(7) . ?
C56 C57 1.388(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.369(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.368(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N1 92.96(17) . . ?
N2 Mg1 C53 127.88(18) . . ?
N1 Mg1 C53 133.95(19) . . ?
N2 Mg1 C55 108.45(17) . . ?
N1 Mg1 C55 132.63(17) . . ?
C53 Mg1 C55 60.01(18) . . ?
N2 Mg1 C56 120.27(18) . . ?
N1 Mg1 C56 102.45(17) . . ?
C53 Mg1 C56 76.71(18) . . ?
C55 Mg1 C56 30.33(15) . . ?
N2 Mg1 C54 119.51(16) . . ?
N1 Mg1 C54 146.03(17) . . ?
C53 Mg1 C54 28.86(16) . . ?
C55 Mg1 C54 31.55(14) . . ?
C56 Mg1 C54 54.13(15) . . ?
N4 Mg2 N3 92.85(17) . . ?
N4 Mg2 C54 137.86(19) . . ?
N3 Mg2 C54 123.28(19) . . ?
N4 Mg2 C48 120.12(18) . . ?
N3 Mg2 C48 102.89(17) . . ?
C54 Mg2 C48 75.66(18) . . ?
C10 N1 C1 120.9(4) . . ?
C10 N1 Mg1 123.7(3) . . ?
C1 N1 Mg1 115.3(3) . . ?
C13 N2 C15 119.1(4) . . ?
C13 N2 Mg1 122.5(3) . . ?
C15 N2 Mg1 118.4(3) . . ?
C33 N3 C24 120.4(4) . . ?
C33 N3 Mg2 125.7(3) . . ?
C24 N3 Mg2 113.8(3) . . ?
C36 N4 C38 119.1(4) . . ?
C36 N4 Mg2 124.6(3) . . ?
C38 N4 Mg2 116.3(3) . . ?
C6 C1 C2 121.0(5) . . ?
C6 C1 N1 120.2(5) . . ?
C2 C1 N1 118.4(4) . . ?
C3 C2 C1 118.2(5) . . ?
C3 C2 C7 120.7(5) . . ?
C1 C2 C7 121.1(4) . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 C9 121.6(5) . . ?
C3 C4 C9 119.9(5) . . ?
C4 C5 C6 122.1(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 118.5(5) . . ?
C1 C6 C8 121.0(5) . . ?
C5 C6 C8 120.5(5) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C12 123.1(4) . . ?
N1 C10 C11 120.3(4) . . ?
C12 C10 C11 116.6(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C13 129.9(5) . . ?
C10 C12 H12 115.1 . . ?
C13 C12 H12 115.1 . . ?
N2 C13 C12 124.1(4) . . ?
N2 C13 C14 119.1(4) . . ?
C12 C13 C14 116.8(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 120.8(5) . . ?
C20 C15 N2 119.2(4) . . ?
C16 C15 N2 119.7(4) . . ?
C17 C16 C15 118.5(5) . . ?
C17 C16 C21 120.0(5) . . ?
C15 C16 C21 121.4(5) . . ?
C18 C17 C16 122.4(5) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 117.7(5) . . ?
C17 C18 C23 120.6(5) . . ?
C19 C18 C23 121.6(6) . . ?
C18 C19 C20 122.5(5) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C15 118.0(5) . . ?
C19 C20 C22 121.2(5) . . ?
C15 C20 C22 120.8(5) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 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 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 120.1(5) . . ?
C29 C24 N3 118.8(4) . . ?
C25 C24 N3 120.8(5) . . ?
C26 C25 C24 118.3(5) . . ?
C26 C25 C30 120.5(5) . . ?
C24 C25 C30 121.2(5) . . ?
C27 C26 C25 122.5(5) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 117.8(5) . . ?
C26 C27 C31 121.0(5) . . ?
C28 C27 C31 121.2(5) . . ?
C27 C28 C29 122.3(5) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C24 119.0(5) . . ?
C28 C29 C32 120.3(5) . . ?
C24 C29 C32 120.7(4) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C35 122.9(5) . . ?
N3 C33 C34 120.5(5) . . ?
C35 C33 C34 116.6(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 C36 129.6(5) . . ?
C33 C35 H35 115.2 . . ?
C36 C35 H35 115.2 . . ?
N4 C36 C35 124.1(5) . . ?
N4 C36 C37 119.3(4) . . ?
C35 C36 C37 116.6(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 120.4(5) . . ?
C39 C38 N4 119.6(5) . . ?
C43 C38 N4 119.8(5) . . ?
C40 C39 C38 118.9(6) . . ?
C40 C39 C44 120.1(5) . . ?
C38 C39 C44 121.0(5) . . ?
C39 C40 C41 121.7(6) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 118.1(5) . . ?
C42 C41 C45 121.0(6) . . ?
C40 C41 C45 121.0(6) . . ?
C41 C42 C43 122.1(6) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C38 118.9(5) . . ?
C42 C43 C46 121.1(5) . . ?
C38 C43 C46 120.0(5) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 115.9(5) . . ?
C52 C47 C53 122.8(4) . . ?
C48 C47 C53 121.2(4) . . ?
C49 C48 C47 121.4(5) . . ?
C49 C48 Mg2 123.7(4) . . ?
C47 C48 Mg2 82.7(3) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
Mg2 C48 H48 64.1 . . ?
C50 C49 C48 120.8(5) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 118.8(5) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 H50 120.6 . . ?
C52 C51 C50 121.0(5) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C47 122.0(5) . . ?
C51 C52 H52 119.0 . . ?
C47 C52 H52 119.0 . . ?
C54 C53 C47 117.7(4) . . ?
C54 C53 Mg1 103.3(3) . . ?
C47 C53 Mg1 138.9(4) . . ?
C53 C54 C55 117.4(4) . . ?
C53 C54 Mg2 112.5(3) . . ?
C55 C54 Mg2 129.5(3) . . ?
C53 C54 Mg1 47.9(2) . . ?
C55 C54 Mg1 70.6(3) . . ?
Mg2 C54 Mg1 159.8(2) . . ?
C60 C55 C56 116.6(5) . . ?
C60 C55 C54 123.7(5) . . ?
C56 C55 C54 119.5(5) . . ?
C60 C55 Mg1 119.6(3) . . ?
C56 C55 Mg1 77.2(3) . . ?
C54 C55 Mg1 77.8(3) . . ?
C57 C56 C55 121.4(5) . . ?
C57 C56 Mg1 122.8(4) . . ?
C55 C56 Mg1 72.5(3) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
Mg1 C56 H56 75.7 . . ?
C58 C57 C56 120.5(6) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 118.7(6) . . ?
C57 C58 H58 120.7 . . ?
C59 C58 H58 120.7 . . ?
C60 C59 C58 121.7(6) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C59 C60 C55 121.1(6) . . ?
C59 C60 H60 119.5 . . ?
C55 C60 H60 119.5 . . ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_Cj1326
_database_code_depnum_ccdc_archive 'CCDC 1890171'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H76 Mg2 N4'
_chemical_formula_weight         889.85

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   19.9645(7)
_cell_length_b                   11.2773(4)
_cell_length_c                   22.9784(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.089(3)
_cell_angle_gamma                90
_cell_volume                     5166.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8241
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9799
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22426
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.333
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.863
_reflns_number_total             8241
_reflns_number_gt                6885
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_max     0.719
_reflns_Friedel_fraction_full    0.727

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1627P)²+11.3687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2150 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8241
_refine_ls_number_parameters     599
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0921
_refine_ls_wR_factor_ref         0.2705
_refine_ls_wR_factor_gt          0.2567
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.062
_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 0.39336(15) 0.3112(3) 0.47225(11) 0.0458(8) Uani 1 1 d . . . . .
N1 N 0.3165(3) 0.3969(6) 0.5098(3) 0.0330(15) Uani 1 1 d . . . . .
C1 C 0.3268(4) 0.4464(8) 0.5651(4) 0.0359(19) Uani 1 1 d . . . . .
Mg2 Mg 0.61103(15) 0.2947(3) 0.52657(11) 0.0471(9) Uani 1 1 d . . . . .
N2 N 0.3486(3) 0.3102(6) 0.3905(3) 0.0264(13) Uani 1 1 d . . . . .
C2 C 0.3531(8) 0.5600(9) 0.5692(5) 0.079(4) Uani 1 1 d D . . . .
N3 N 0.6477(3) 0.3170(6) 0.6087(3) 0.0252(13) Uani 1 1 d . . . . .
C3 C 0.3639(6) 0.6105(10) 0.6259(5) 0.061(3) Uani 1 1 d . . . . .
H3 H 0.380865 0.689093 0.629124 0.073 Uiso 1 1 calc R U . . .
N4 N 0.6827(3) 0.3923(6) 0.4913(2) 0.0298(14) Uani 1 1 d . . . . .
C4 C 0.3512(4) 0.5527(8) 0.6739(4) 0.0364(19) Uani 1 1 d . . . . .
H4 H 0.359471 0.588895 0.710900 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3259(4) 0.4386(8) 0.6699(3) 0.0343(18) Uani 1 1 d . . . . .
H5 H 0.315815 0.398092 0.704589 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3144(3) 0.3802(7) 0.6157(3) 0.0292(16) Uani 1 1 d . . . . .
C7 C 0.2859(4) 0.2579(8) 0.6097(4) 0.0384(19) Uani 1 1 d . . . . .
H7A H 0.314365 0.210814 0.584321 0.046 Uiso 1 1 calc R U . . .
H7B H 0.240591 0.263029 0.590169 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2810(7) 0.1927(10) 0.6680(5) 0.066(3) Uani 1 1 d . . . . .
H8A H 0.321441 0.208225 0.692850 0.099 Uiso 1 1 calc R U . . .
H8B H 0.276774 0.107318 0.660821 0.099 Uiso 1 1 calc R U . . .
H8C H 0.241516 0.221047 0.687444 0.099 Uiso 1 1 calc R U . . .
C9 C 0.3571(7) 0.6415(13) 0.5140(6) 0.104(5) Uani 1 1 d D U . . .
H9A H 0.329800 0.607382 0.480886 0.125 Uiso 1 1 calc R U . . .
H9B H 0.339531 0.721474 0.522315 0.125 Uiso 1 1 calc R U . . .
C10 C 0.4297(8) 0.6496(18) 0.4990(7) 0.141(7) Uani 1 1 d D U . . .
H10A H 0.454387 0.699231 0.527862 0.211 Uiso 1 1 calc R U . . .
H10B H 0.432453 0.684843 0.460213 0.211 Uiso 1 1 calc R U . . .
H10C H 0.449416 0.570001 0.499181 0.211 Uiso 1 1 calc R U . . .
C11 C 0.2592(4) 0.4180(7) 0.4806(3) 0.0339(18) Uani 1 1 d . . . . .
C12 C 0.2042(6) 0.4853(10) 0.5095(4) 0.058(3) Uani 1 1 d . . . . .
H12A H 0.193973 0.445477 0.545909 0.087 Uiso 1 1 calc R U . . .
H12B H 0.163854 0.487463 0.483319 0.087 Uiso 1 1 calc R U . . .
H12C H 0.219293 0.566459 0.518070 0.087 Uiso 1 1 calc R U . . .
C13 C 0.2422(4) 0.3884(8) 0.4220(4) 0.038(2) Uani 1 1 d . . . . .
H13 H 0.196739 0.400096 0.408981 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2862(4) 0.3422(7) 0.3797(3) 0.0297(17) Uani 1 1 d . . . . .
C15 C 0.2554(4) 0.3386(8) 0.3185(4) 0.0381(19) Uani 1 1 d . . . . .
H15A H 0.272419 0.405165 0.296194 0.057 Uiso 1 1 calc R U . . .
H15B H 0.206541 0.344610 0.319577 0.057 Uiso 1 1 calc R U . . .
H15C H 0.267261 0.263793 0.300012 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3905(3) 0.2828(6) 0.3437(3) 0.0226(14) Uani 1 1 d . . . . .
C17 C 0.3883(3) 0.1691(7) 0.3190(3) 0.0271(16) Uani 1 1 d . . . . .
C18 C 0.4328(4) 0.1451(8) 0.2733(4) 0.0337(18) Uani 1 1 d . . . . .
H18 H 0.431208 0.070224 0.254371 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4776(4) 0.2291(8) 0.2569(3) 0.0361(18) Uani 1 1 d . . . . .
H19 H 0.506542 0.211550 0.226559 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4814(4) 0.3405(7) 0.2839(3) 0.0315(17) Uani 1 1 d . . . . .
H20 H 0.513957 0.396713 0.273103 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4371(4) 0.3679(7) 0.3266(4) 0.0319(17) Uani 1 1 d . . . . .
C22 C 0.4434(4) 0.4872(7) 0.3552(4) 0.0344(18) Uani 1 1 d . . . . .
H22A H 0.488091 0.520401 0.347895 0.041 Uiso 1 1 calc R U . . .
H22B H 0.441112 0.476846 0.397839 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3888(4) 0.5776(8) 0.3338(4) 0.0374(18) Uani 1 1 d . . . . .
H23A H 0.380282 0.569474 0.291570 0.056 Uiso 1 1 calc R U . . .
H23B H 0.404296 0.658272 0.342865 0.056 Uiso 1 1 calc R U . . .
H23C H 0.347287 0.562062 0.353411 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3416(5) 0.0740(7) 0.3391(4) 0.043(2) Uani 1 1 d . . . . .
H24A H 0.336070 0.085430 0.381332 0.052 Uiso 1 1 calc R U . . .
H24B H 0.297120 0.085921 0.318866 0.052 Uiso 1 1 calc R U . . .
C25 C 0.3617(7) -0.0452(9) 0.3302(6) 0.073(4) Uani 1 1 d . . . . .
H25A H 0.380740 -0.052320 0.291895 0.109 Uiso 1 1 calc R U . . .
H25B H 0.322626 -0.097560 0.331782 0.109 Uiso 1 1 calc R U . . .
H25C H 0.395481 -0.068076 0.360608 0.109 Uiso 1 1 calc R U . . .
C26 C 0.5001(5) 0.3201(7) 0.4929(6) 0.058(3) Uani 1 1 d . . . . .
H26A H 0.521324 0.372048 0.464468 0.069 Uiso 1 1 calc R U . . .
H26B H 0.508450 0.354828 0.532206 0.069 Uiso 1 1 calc R U . . .
C27 C 0.5323(3) 0.1918(6) 0.4912(3) 0.0287(14) Uani 1 1 d . . . . .
C28 C 0.5335(5) 0.1466(9) 0.4260(4) 0.045(2) Uani 1 1 d . . . . .
H28A H 0.568612 0.086524 0.423146 0.068 Uiso 1 1 calc R U . . .
H28B H 0.542647 0.213435 0.400400 0.068 Uiso 1 1 calc R U . . .
H28C H 0.489854 0.111787 0.414174 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5012(3) 0.1168(7) 0.5339(3) 0.0350(16) Uani 1 1 d . . . . .
C30 C 0.4653(5) 0.1562(10) 0.5774(4) 0.047(2) Uani 1 1 d . . . . .
H30 H 0.457405 0.239199 0.578827 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4382(4) 0.0872(11) 0.6210(4) 0.060(3) Uani 1 1 d . . . . .
H31 H 0.416148 0.123108 0.652153 0.072 Uiso 1 1 calc R U . . .
C32 C 0.4444(5) -0.0365(11) 0.6175(5) 0.068(3) Uani 1 1 d . . . . .
H32 H 0.427477 -0.086948 0.646379 0.081 Uiso 1 1 calc R U . . .
C33 C 0.4754(6) -0.0814(10) 0.5715(6) 0.071(3) Uani 1 1 d . . . . .
H33 H 0.478635 -0.164986 0.567451 0.085 Uiso 1 1 calc R U . . .
C34 C 0.5028(5) -0.0092(8) 0.5299(5) 0.056(2) Uani 1 1 d . . . . .
H34 H 0.523159 -0.044924 0.497872 0.067 Uiso 1 1 calc R U . . .
C35 C 0.6053(4) 0.2907(7) 0.6560(3) 0.0266(15) Uani 1 1 d . . . . .
C36 C 0.5581(4) 0.3750(7) 0.6710(3) 0.0303(17) Uani 1 1 d . . . . .
C37 C 0.5152(4) 0.3461(9) 0.7151(4) 0.041(2) Uani 1 1 d . . . . .
H37 H 0.482954 0.402831 0.725892 0.050 Uiso 1 1 calc R U . . .
C38 C 0.5179(4) 0.2416(9) 0.7426(4) 0.042(2) Uani 1 1 d . . . . .
H38 H 0.489330 0.226139 0.773494 0.050 Uiso 1 1 calc R U . . .
C39 C 0.5632(4) 0.1550(8) 0.7256(4) 0.040(2) Uani 1 1 d . . . . .
H39 H 0.564142 0.079657 0.744071 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6059(4) 0.1778(7) 0.6829(4) 0.0297(16) Uani 1 1 d . . . . .
C41 C 0.6512(5) 0.0829(8) 0.6604(5) 0.051(3) Uani 1 1 d . . . . .
H41A H 0.651179 0.091250 0.617564 0.062 Uiso 1 1 calc R U . . .
H41B H 0.697349 0.099517 0.676145 0.062 Uiso 1 1 calc R U . . .
C42 C 0.6358(6) -0.0437(9) 0.6736(7) 0.076(4) Uani 1 1 d . . . . .
H42A H 0.649997 -0.061139 0.714231 0.113 Uiso 1 1 calc R U . . .
H42B H 0.659940 -0.095494 0.647676 0.113 Uiso 1 1 calc R U . . .
H42C H 0.587466 -0.057374 0.667670 0.113 Uiso 1 1 calc R U . . .
C43 C 0.5515(5) 0.4957(8) 0.6413(4) 0.041(2) Uani 1 1 d . . . . .
H43A H 0.553409 0.483966 0.598683 0.049 Uiso 1 1 calc R U . . .
H43B H 0.506836 0.528791 0.648580 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6036(5) 0.5845(9) 0.6603(4) 0.050(2) Uani 1 1 d . . . . .
H44A H 0.602315 0.597249 0.702451 0.074 Uiso 1 1 calc R U . . .
H44B H 0.594691 0.659587 0.639879 0.074 Uiso 1 1 calc R U . . .
H44C H 0.648012 0.555044 0.651208 0.074 Uiso 1 1 calc R U . . .
C45 C 0.7115(3) 0.3497(7) 0.6214(3) 0.0267(15) Uani 1 1 d . . . . .
C46 C 0.7402(4) 0.3487(8) 0.6838(3) 0.0305(17) Uani 1 1 d . . . . .
H46A H 0.707412 0.382607 0.709376 0.046 Uiso 1 1 calc R U . . .
H46B H 0.781452 0.395924 0.686735 0.046 Uiso 1 1 calc R U . . .
H46C H 0.750278 0.266916 0.695775 0.046 Uiso 1 1 calc R U . . .
C47 C 0.7536(3) 0.3910(7) 0.5795(3) 0.0263(15) Uani 1 1 d . . . . .
H47 H 0.799052 0.400839 0.592901 0.032 Uiso 1 1 calc R U . . .
C48 C 0.7401(4) 0.4202(7) 0.5210(3) 0.0318(17) Uani 1 1 d . . . . .
C49 C 0.7939(4) 0.4870(8) 0.4901(3) 0.0356(18) Uani 1 1 d . . . . .
H49A H 0.808062 0.439886 0.457082 0.053 Uiso 1 1 calc R U . . .
H49B H 0.832508 0.501193 0.517348 0.053 Uiso 1 1 calc R U . . .
H49C H 0.775826 0.563106 0.475849 0.053 Uiso 1 1 calc R U . . .
C50 C 0.6701(4) 0.4450(7) 0.4325(3) 0.0298(16) Uani 1 1 d . . . . .
C51 C 0.6812(4) 0.3788(7) 0.3837(3) 0.0289(16) Uani 1 1 d . . . . .
C52 C 0.6672(4) 0.4288(8) 0.3296(3) 0.0353(18) Uani 1 1 d . . . . .
H52 H 0.674327 0.384414 0.295390 0.042 Uiso 1 1 calc R U . . .
C53 C 0.6427(4) 0.5434(8) 0.3251(4) 0.0382(19) Uani 1 1 d . . . . .
H53 H 0.633375 0.578101 0.287824 0.046 Uiso 1 1 calc R U . . .
C54 C 0.6318(5) 0.6077(9) 0.3757(5) 0.049(2) Uani 1 1 d . . . . .
H54 H 0.614772 0.686229 0.372618 0.059 Uiso 1 1 calc R U . . .
C55 C 0.6452(5) 0.5595(8) 0.4294(4) 0.046(2) Uani 1 1 d D . . . .
C56 C 0.6323(8) 0.6267(11) 0.4855(5) 0.083(4) Uani 1 1 d D U . . .
H56A H 0.611646 0.571761 0.512972 0.100 Uiso 1 1 calc R U . . .
H56B H 0.675767 0.653149 0.503780 0.100 Uiso 1 1 calc R U . . .
C57 C 0.5872(10) 0.7333(14) 0.4764(8) 0.144(8) Uani 1 1 d D U . . .
H57A H 0.609831 0.793052 0.453530 0.216 Uiso 1 1 calc R U . . .
H57B H 0.577226 0.766899 0.514337 0.216 Uiso 1 1 calc R U . . .
H57C H 0.545325 0.709212 0.455546 0.216 Uiso 1 1 calc R U . . .
C58 C 0.7069(4) 0.2528(8) 0.3884(4) 0.040(2) Uani 1 1 d . . . . .
H58A H 0.753853 0.255535 0.404545 0.048 Uiso 1 1 calc R U . . .
H58B H 0.680327 0.210417 0.416999 0.048 Uiso 1 1 calc R U . . .
C59 C 0.7053(8) 0.1802(10) 0.3332(5) 0.073(4) Uani 1 1 d . . . . .
H59A H 0.660020 0.181775 0.314630 0.110 Uiso 1 1 calc R U . . .
H59B H 0.717905 0.098114 0.342689 0.110 Uiso 1 1 calc R U . . .
H59C H 0.737109 0.213401 0.306554 0.110 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.037(7) . ?
Mg1 N1 2.043(7) . ?
Mg1 C26 2.160(11) . ?
N1 C11 1.316(11) . ?
N1 C1 1.393(10) . ?
C1 C2 1.386(14) . ?
C1 C6 1.415(11) . ?
Mg2 N3 2.004(7) . ?
Mg2 N4 2.009(7) . ?
Mg2 C27 2.084(7) . ?
N2 C14 1.308(10) . ?
N2 C16 1.432(10) . ?
C2 C3 1.427(14) . ?
C2 C9 1.572(10) . ?
N3 C45 1.343(9) . ?
N3 C35 1.443(9) . ?
C3 C4 1.318(14) . ?
C3 H3 0.9500 . ?
N4 C48 1.339(10) . ?
N4 C50 1.486(9) . ?
C4 C5 1.384(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.495(12) . ?
C7 C8 1.536(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.511(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.411(11) . ?
C11 C12 1.517(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.443(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.504(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.402(10) . ?
C16 C21 1.406(10) . ?
C17 C18 1.437(11) . ?
C17 C24 1.509(10) . ?
C18 C19 1.369(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.500(11) . ?
C22 C23 1.554(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.422(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.585(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C29 1.459(10) . ?
C27 C28 1.583(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.335(13) . ?
C29 C34 1.425(11) . ?
C30 C31 1.402(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.403(17) . ?
C31 H31 0.9500 . ?
C32 C33 1.352(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(14) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.396(11) . ?
C35 C40 1.415(11) . ?
C36 C37 1.400(12) . ?
C36 C43 1.526(12) . ?
C37 C38 1.337(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.358(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.509(12) . ?
C41 C42 1.494(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.493(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.392(10) . ?
C45 C46 1.516(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.396(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.518(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.375(11) . ?
C50 C55 1.384(11) . ?
C51 C52 1.380(11) . ?
C51 C58 1.512(12) . ?
C52 C53 1.383(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.398(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.361(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.530(9) . ?
C56 C57 1.509(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.508(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N1 95.2(3) . . ?
N2 Mg1 C26 125.6(5) . . ?
N1 Mg1 C26 129.8(4) . . ?
C11 N1 C1 118.2(7) . . ?
C11 N1 Mg1 121.5(5) . . ?
C1 N1 Mg1 119.8(5) . . ?
C2 C1 N1 118.0(8) . . ?
C2 C1 C6 120.9(8) . . ?
N1 C1 C6 121.0(8) . . ?
N3 Mg2 N4 94.5(3) . . ?
N3 Mg2 C27 131.8(3) . . ?
N4 Mg2 C27 133.4(3) . . ?
C14 N2 C16 120.4(6) . . ?
C14 N2 Mg1 122.6(5) . . ?
C16 N2 Mg1 116.7(5) . . ?
C1 C2 C3 118.0(9) . . ?
C1 C2 C9 121.3(11) . . ?
C3 C2 C9 119.4(10) . . ?
C45 N3 C35 118.8(6) . . ?
C45 N3 Mg2 122.2(5) . . ?
C35 N3 Mg2 118.9(5) . . ?
C4 C3 C2 122.6(9) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C48 N4 C50 117.8(6) . . ?
C48 N4 Mg2 122.2(5) . . ?
C50 N4 Mg2 119.7(5) . . ?
C3 C4 C5 119.4(8) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 122.1(8) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 116.8(7) . . ?
C1 C6 C7 119.5(7) . . ?
C5 C6 C7 123.6(7) . . ?
C6 C7 C8 113.8(7) . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C2 108.1(9) . . ?
C10 C9 H9A 110.1 . . ?
C2 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
C2 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C13 126.9(7) . . ?
N1 C11 C12 119.8(7) . . ?
C13 C11 C12 113.3(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 C14 127.3(8) . . ?
C11 C13 H13 116.4 . . ?
C14 C13 H13 116.4 . . ?
N2 C14 C13 125.5(7) . . ?
N2 C14 C15 120.5(7) . . ?
C13 C14 C15 114.0(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 121.3(7) . . ?
C17 C16 N2 119.6(6) . . ?
C21 C16 N2 118.9(7) . . ?
C16 C17 C18 117.3(7) . . ?
C16 C17 C24 122.2(7) . . ?
C18 C17 C24 120.5(7) . . ?
C19 C18 C17 120.7(8) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.3(7) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C16 120.0(7) . . ?
C20 C21 C22 117.8(7) . . ?
C16 C21 C22 122.1(7) . . ?
C21 C22 C23 114.1(7) . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C17 116.4(8) . . ?
C25 C24 H24A 108.2 . . ?
C17 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C17 C24 H24B 108.2 . . ?
H24A C24 H24B 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 Mg1 110.4(5) . . ?
C27 C26 H26A 109.6 . . ?
Mg1 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
Mg1 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C29 C27 C28 118.6(6) . . ?
C29 C27 C26 108.9(7) . . ?
C28 C27 C26 110.1(8) . . ?
C29 C27 Mg2 113.6(5) . . ?
C28 C27 Mg2 119.9(5) . . ?
C26 C27 Mg2 77.3(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 113.3(8) . . ?
C30 C29 C27 125.1(8) . . ?
C34 C29 C27 121.5(7) . . ?
C29 C30 C31 126.4(10) . . ?
C29 C30 H30 116.8 . . ?
C31 C30 H30 116.8 . . ?
C30 C31 C32 118.1(10) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C33 C32 C31 117.6(9) . . ?
C33 C32 H32 121.2 . . ?
C31 C32 H32 121.2 . . ?
C32 C33 C34 122.2(10) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C29 121.9(10) . . ?
C33 C34 H34 119.0 . . ?
C29 C34 H34 119.0 . . ?
C36 C35 C40 119.6(7) . . ?
C36 C35 N3 118.5(7) . . ?
C40 C35 N3 121.5(7) . . ?
C35 C36 C37 117.9(8) . . ?
C35 C36 C43 122.7(7) . . ?
C37 C36 C43 119.4(7) . . ?
C38 C37 C36 122.5(8) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C37 C38 C39 119.5(8) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.7(9) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C35 119.7(8) . . ?
C39 C40 C41 121.5(8) . . ?
C35 C40 C41 118.7(7) . . ?
C42 C41 C40 118.4(8) . . ?
C42 C41 H41A 107.7 . . ?
C40 C41 H41A 107.7 . . ?
C42 C41 H41B 107.7 . . ?
C40 C41 H41B 107.7 . . ?
H41A C41 H41B 107.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C36 115.2(8) . . ?
C44 C43 H43A 108.5 . . ?
C36 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C36 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C47 122.8(7) . . ?
N3 C45 C46 120.6(6) . . ?
C47 C45 C46 116.5(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 C48 130.9(7) . . ?
C45 C47 H47 114.6 . . ?
C48 C47 H47 114.6 . . ?
N4 C48 C47 123.3(7) . . ?
N4 C48 C49 119.1(7) . . ?
C47 C48 C49 117.6(7) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 122.5(7) . . ?
C51 C50 N4 119.9(7) . . ?
C55 C50 N4 117.6(7) . . ?
C50 C51 C52 118.6(7) . . ?
C50 C51 C58 121.4(7) . . ?
C52 C51 C58 120.0(7) . . ?
C51 C52 C53 120.3(8) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 119.4(8) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C55 C54 C53 121.0(8) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C54 C55 C50 118.2(8) . . ?
C54 C55 C56 122.1(8) . . ?
C50 C55 C56 119.7(8) . . ?
C57 C56 C55 113.9(8) . . ?
C57 C56 H56A 108.8 . . ?
C55 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
C55 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C51 117.3(8) . . ?
C59 C58 H58A 108.0 . . ?
C51 C58 H58A 108.0 . . ?
C59 C58 H58B 108.0 . . ?
C51 C58 H58B 108.0 . . ?
H58A C58 H58B 107.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_refine_diff_density_max         1.171
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.087


# start Validation Reply Form
_vrf_PLAT413_Cj1326              
;
PROBLEM: Short Inter XH3 .. XHn H10A ..H33 . 1.83 Ang.
RESPONSE: arises due to the hydrogens attached to C10, including H10a
being placed in calculated positions, which are not reliable. Attempts
to refine the structure in the centrosymmetric setting, C2/c, to overcome
this problem were not successful, as the refinement did not converge
satisfactorily.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Cj1329
_database_code_depnum_ccdc_archive 'CCDC 1890174'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H100 B2 N6 Si2 Zn2'
_chemical_formula_weight         1258.11

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   10.9999(4)
_cell_length_b                   12.4537(5)
_cell_length_c                   13.2073(5)
_cell_angle_alpha                92.950(2)
_cell_angle_beta                 90.257(2)
_cell_angle_gamma                108.0410(10)
_cell_volume                     1717.63(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6842
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      26.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.778
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8910
_exptl_absorpt_correction_T_max  0.9193
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22529
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.090
_diffrn_reflns_theta_max         26.239
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6842
_reflns_number_gt                5253
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+1.2004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6842
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.17443(2) 0.58144(2) 0.39305(2) 0.01843(8) Uani 1 1 d . . . . .
Si1 Si 0.45603(6) 0.71199(5) 0.40335(5) 0.01870(14) Uani 1 1 d . . . . .
N1 N 0.31563(16) 0.67719(14) 0.33214(13) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.0380(2) 0.48129(18) 0.46850(16) 0.0172(5) Uani 1 1 d . . . . .
B1 B 0.3114(2) 0.6938(2) 0.22617(19) 0.0147(5) Uani 1 1 d . . . . .
N2 N 0.37609(16) 0.79062(14) 0.16765(13) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.0197(2) 0.35810(18) 0.45009(16) 0.0181(5) Uani 1 1 d . . . . .
N3 N 0.24026(16) 0.61119(14) 0.14934(13) 0.0162(4) Uani 1 1 d . . . . .
C3 C -0.0995(2) 0.28053(18) 0.42465(16) 0.0210(5) Uani 1 1 d . . . . .
H3 H -0.172059 0.306284 0.420472 0.025 Uiso 1 1 calc R U . . .
C4 C -0.1145(2) 0.16664(19) 0.40534(18) 0.0264(6) Uani 1 1 d . . . . .
H4 H -0.196646 0.115409 0.387826 0.032 Uiso 1 1 calc R U . . .
C5 C -0.0109(3) 0.1277(2) 0.41146(19) 0.0310(6) Uani 1 1 d . . . . .
H5 H -0.021263 0.049622 0.398606 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1082(3) 0.2025(2) 0.4363(2) 0.0336(6) Uani 1 1 d . . . . .
H6 H 0.179990 0.175777 0.441115 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1234(2) 0.31677(19) 0.45441(18) 0.0261(6) Uani 1 1 d . . . . .
H7 H 0.206280 0.367744 0.470027 0.031 Uiso 1 1 calc R U . . .
C8 C 0.2672(2) 0.65535(18) 0.05351(17) 0.0205(5) Uani 1 1 d . . . . .
H8 H 0.234270 0.616200 -0.009264 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3462(2) 0.76092(18) 0.06436(16) 0.0198(5) Uani 1 1 d . . . . .
H9 H 0.377681 0.808866 0.010385 0.024 Uiso 1 1 calc R U . . .
C10 C 0.4320(2) 0.90810(17) 0.19799(16) 0.0162(5) Uani 1 1 d . . . . .
C11 C 0.3526(2) 0.96786(18) 0.23911(16) 0.0189(5) Uani 1 1 d . . . . .
C12 C 0.2098(2) 0.91258(19) 0.25177(18) 0.0234(5) Uani 1 1 d . . . . .
H12 H 0.186637 0.834860 0.218239 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1767(2) 0.9000(2) 0.36274(19) 0.0314(6) Uani 1 1 d . . . . .
H13C H 0.229857 0.860547 0.394833 0.047 Uiso 1 1 calc R U . . .
H13B H 0.086293 0.856389 0.368386 0.047 Uiso 1 1 calc R U . . .
H13A H 0.192610 0.975073 0.396751 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1297(2) 0.9761(2) 0.2005(2) 0.0363(7) Uani 1 1 d . . . . .
H14B H 0.151407 1.053256 0.231000 0.054 Uiso 1 1 calc R U . . .
H14C H 0.038683 0.936791 0.209738 0.054 Uiso 1 1 calc R U . . .
H14A H 0.147686 0.978829 0.127900 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4086(2) 1.08139(19) 0.26854(17) 0.0232(5) Uani 1 1 d . . . . .
H15 H 0.357626 1.122422 0.299598 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5364(2) 1.13588(19) 0.25380(18) 0.0255(5) Uani 1 1 d . . . . .
H16 H 0.572616 1.213639 0.274205 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6111(2) 1.07685(19) 0.20927(18) 0.0230(5) Uani 1 1 d . . . . .
H17 H 0.698612 1.115259 0.197545 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5614(2) 0.96227(18) 0.18108(17) 0.0197(5) Uani 1 1 d . . . . .
C19 C 0.6467(2) 0.90080(19) 0.13202(19) 0.0269(6) Uani 1 1 d . . . . .
H19 H 0.597521 0.818378 0.125631 0.032 Uiso 1 1 calc R U . . .
C20 C 0.7676(2) 0.9149(2) 0.1962(3) 0.0447(8) Uani 1 1 d . . . . .
H20B H 0.822878 0.993549 0.196439 0.067 Uiso 1 1 calc R U . . .
H20C H 0.813550 0.864834 0.167471 0.067 Uiso 1 1 calc R U . . .
H20A H 0.743726 0.895228 0.265887 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6819(3) 0.9405(2) 0.0257(2) 0.0463(8) Uani 1 1 d . . . . .
H21A H 0.603884 0.925959 -0.015883 0.069 Uiso 1 1 calc R U . . .
H21B H 0.736526 0.899358 -0.005138 0.069 Uiso 1 1 calc R U . . .
H21C H 0.728046 1.021776 0.029711 0.069 Uiso 1 1 calc R U . . .
C22 C 0.1570(2) 0.49871(17) 0.15958(16) 0.0171(5) Uani 1 1 d . . . . .
C23 C 0.2055(2) 0.40791(18) 0.14421(17) 0.0204(5) Uani 1 1 d . . . . .
C24 C 0.3451(2) 0.4248(2) 0.12266(19) 0.0274(6) Uani 1 1 d . . . . .
H24 H 0.391335 0.507862 0.129456 0.033 Uiso 1 1 calc R U . . .
C25 C 0.4043(3) 0.3678(3) 0.1991(3) 0.0595(10) Uani 1 1 d . . . . .
H25B H 0.389665 0.393865 0.267910 0.089 Uiso 1 1 calc R U . . .
H25C H 0.496478 0.387087 0.188135 0.089 Uiso 1 1 calc R U . . .
H25A H 0.365046 0.285630 0.190659 0.089 Uiso 1 1 calc R U . . .
C26 C 0.3621(3) 0.3830(2) 0.0138(2) 0.0463(8) Uani 1 1 d . . . . .
H26B H 0.308879 0.304041 0.002427 0.069 Uiso 1 1 calc R U . . .
H26C H 0.452007 0.388755 0.003765 0.069 Uiso 1 1 calc R U . . .
H26A H 0.336060 0.429680 -0.034203 0.069 Uiso 1 1 calc R U . . .
C27 C 0.1203(2) 0.29860(19) 0.14847(18) 0.0269(6) Uani 1 1 d . . . . .
H27 H 0.150728 0.235442 0.137723 0.032 Uiso 1 1 calc R U . . .
C28 C -0.0063(2) 0.2811(2) 0.16787(18) 0.0298(6) Uani 1 1 d . . . . .
H28 H -0.063142 0.206146 0.168928 0.036 Uiso 1 1 calc R U . . .
C29 C -0.0519(2) 0.3717(2) 0.18591(17) 0.0273(6) Uani 1 1 d . . . . .
H29 H -0.139709 0.357966 0.200554 0.033 Uiso 1 1 calc R U . . .
C30 C 0.0281(2) 0.48280(19) 0.18310(16) 0.0208(5) Uani 1 1 d . . . . .
C31 C -0.0227(2) 0.5826(2) 0.20218(18) 0.0250(5) Uani 1 1 d . . . . .
H31 H 0.042576 0.640231 0.246014 0.030 Uiso 1 1 calc R U . . .
C32 C -0.1480(2) 0.5541(3) 0.2589(2) 0.0398(7) Uani 1 1 d . . . . .
H32A H -0.216955 0.504352 0.215229 0.060 Uiso 1 1 calc R U . . .
H32B H -0.167758 0.623936 0.277661 0.060 Uiso 1 1 calc R U . . .
H32C H -0.139868 0.515713 0.320338 0.060 Uiso 1 1 calc R U . . .
C33 C -0.0366(2) 0.6389(2) 0.10485(19) 0.0312(6) Uani 1 1 d . . . . .
H33C H 0.047225 0.667559 0.073732 0.047 Uiso 1 1 calc R U . . .
H33B H -0.070392 0.701781 0.120654 0.047 Uiso 1 1 calc R U . . .
H33A H -0.095440 0.583459 0.057593 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5810(2) 0.6698(2) 0.3315(2) 0.0311(6) Uani 1 1 d . . . . .
H34B H 0.556357 0.587126 0.323564 0.047 Uiso 1 1 calc R U . . .
H34C H 0.662945 0.698734 0.368708 0.047 Uiso 1 1 calc R U . . .
H34A H 0.589378 0.701362 0.264503 0.047 Uiso 1 1 calc R U . . .
C35 C 0.5183(2) 0.86417(19) 0.44671(19) 0.0308(6) Uani 1 1 d . . . . .
H35A H 0.535167 0.910742 0.387653 0.046 Uiso 1 1 calc R U . . .
H35B H 0.597807 0.877697 0.486206 0.046 Uiso 1 1 calc R U . . .
H35C H 0.454794 0.884142 0.489090 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4270(2) 0.6292(2) 0.52051(18) 0.0264(5) Uani 1 1 d . . . . .
H36A H 0.360986 0.648136 0.560590 0.040 Uiso 1 1 calc R U . . .
H36C H 0.506432 0.648019 0.561023 0.040 Uiso 1 1 calc R U . . .
H36B H 0.398466 0.548067 0.501083 0.040 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
Zn1 N1 1.8559(17) . ?
Zn1 C1 1.945(2) . ?
Si1 N1 1.7285(18) . ?
Si1 C35 1.863(2) . ?
Si1 C34 1.864(2) . ?
Si1 C36 1.878(2) . ?
N1 B1 1.428(3) . ?
C1 C1 1.348(4) 2_566 ?
C1 C2 1.491(3) . ?
B1 N3 1.445(3) . ?
B1 N2 1.458(3) . ?
N2 C9 1.405(3) . ?
N2 C10 1.435(3) . ?
C2 C7 1.391(3) . ?
C2 C3 1.394(3) . ?
N3 C8 1.402(3) . ?
N3 C22 1.430(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.333(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C18 1.398(3) . ?
C10 C11 1.406(3) . ?
C11 C15 1.390(3) . ?
C11 C12 1.521(3) . ?
C12 C13 1.516(3) . ?
C12 C14 1.531(3) . ?
C12 H12 1.0000 . ?
C13 H13C 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14A 0.9800 . ?
C15 C16 1.378(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.512(3) . ?
C19 C21 1.525(3) . ?
C19 C20 1.533(4) . ?
C19 H19 1.0000 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.399(3) . ?
C22 C30 1.408(3) . ?
C23 C27 1.398(3) . ?
C23 C24 1.514(3) . ?
C24 C25 1.517(4) . ?
C24 C26 1.535(4) . ?
C24 H24 1.0000 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26A 0.9800 . ?
C27 C28 1.369(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.522(3) . ?
C31 C32 1.524(3) . ?
C31 C33 1.525(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33C 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34A 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36C 0.9800 . ?
C36 H36B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 C1 174.16(8) . . ?
N1 Si1 C35 113.98(10) . . ?
N1 Si1 C34 110.29(10) . . ?
C35 Si1 C34 109.96(12) . . ?
N1 Si1 C36 109.02(10) . . ?
C35 Si1 C36 106.72(11) . . ?
C34 Si1 C36 106.55(11) . . ?
B1 N1 Si1 123.43(14) . . ?
B1 N1 Zn1 119.94(14) . . ?
Si1 N1 Zn1 114.68(9) . . ?
C1 C1 C2 121.4(2) 2_566 . ?
C1 C1 Zn1 123.2(2) 2_566 . ?
C2 C1 Zn1 115.43(15) . . ?
N1 B1 N3 125.9(2) . . ?
N1 B1 N2 131.1(2) . . ?
N3 B1 N2 102.94(18) . . ?
C9 N2 C10 118.29(17) . . ?
C9 N2 B1 108.56(17) . . ?
C10 N2 B1 131.03(18) . . ?
C7 C2 C3 117.3(2) . . ?
C7 C2 C1 120.6(2) . . ?
C3 C2 C1 122.08(19) . . ?
C8 N3 C22 120.86(17) . . ?
C8 N3 B1 109.39(17) . . ?
C22 N3 B1 129.71(18) . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 121.3(2) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 N3 109.27(19) . . ?
C9 C8 H8 125.4 . . ?
N3 C8 H8 125.4 . . ?
C8 C9 N2 109.77(19) . . ?
C8 C9 H9 125.1 . . ?
N2 C9 H9 125.1 . . ?
C18 C10 C11 121.35(19) . . ?
C18 C10 N2 119.91(18) . . ?
C11 C10 N2 118.64(18) . . ?
C15 C11 C10 117.8(2) . . ?
C15 C11 C12 119.9(2) . . ?
C10 C11 C12 122.32(19) . . ?
C13 C12 C11 111.2(2) . . ?
C13 C12 C14 110.40(19) . . ?
C11 C12 C14 112.44(19) . . ?
C13 C12 H12 107.5 . . ?
C11 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
C12 C13 H13C 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
C16 C15 C11 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C11 C15 H15 119.2 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C10 118.1(2) . . ?
C17 C18 C19 119.7(2) . . ?
C10 C18 C19 122.12(19) . . ?
C18 C19 C21 110.6(2) . . ?
C18 C19 C20 112.0(2) . . ?
C21 C19 C20 110.4(2) . . ?
C18 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
H20C C20 H20A 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C30 122.1(2) . . ?
C23 C22 N3 119.03(19) . . ?
C30 C22 N3 118.87(19) . . ?
C27 C23 C22 117.8(2) . . ?
C27 C23 C24 119.9(2) . . ?
C22 C23 C24 122.24(19) . . ?
C23 C24 C25 111.2(2) . . ?
C23 C24 C26 111.1(2) . . ?
C25 C24 C26 111.1(2) . . ?
C23 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
C28 C27 C23 121.0(2) . . ?
C28 C27 H27 119.5 . . ?
C23 C27 H27 119.5 . . ?
C27 C28 C29 120.4(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 121.4(2) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C22 117.1(2) . . ?
C29 C30 C31 121.3(2) . . ?
C22 C30 C31 121.5(2) . . ?
C30 C31 C32 114.1(2) . . ?
C30 C31 C33 112.35(19) . . ?
C32 C31 C33 109.5(2) . . ?
C30 C31 H31 106.8 . . ?
C32 C31 H31 106.8 . . ?
C33 C31 H31 106.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33C 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33C C33 H33B 109.5 . . ?
C31 C33 H33A 109.5 . . ?
H33C C33 H33A 109.5 . . ?
H33B C33 H33A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36C C36 H36B 109.5 . . ?

_refine_diff_density_max         0.417
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_Cj1323
_database_code_depnum_ccdc_archive 'CCDC 1890175'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H116 B2 Cd2 I2 N6 Si2'
_chemical_formula_weight         1886.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   23.4536(17)
_cell_length_b                   11.0309(7)
_cell_length_c                   33.833(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.003(3)
_cell_angle_gamma                90
_cell_volume                     8747.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6098
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      23.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             3848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.268
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9310
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64001
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.921
_diffrn_reflns_theta_max         23.039
_diffrn_reflns_theta_full        23.039
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6098
_reflns_number_gt                4968
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+156.4257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6098
_refine_ls_number_parameters     496
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1241
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_restrained_S_all      1.255
_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
I1 I 0.06116(2) 0.12927(7) 0.01027(2) 0.0356(2) Uani 1 1 d . . . . .
Cd1 Cd -0.02300(2) 0.03571(7) 0.05378(2) 0.0302(2) Uani 1 1 d . . . . .
Si1 Si -0.14034(9) 0.1092(3) 0.09072(6) 0.0247(6) Uani 1 1 d . . . . .
N1 N -0.0903(3) -0.0969(7) 0.16620(17) 0.0233(18) Uani 1 1 d . . . . .
C1 C -0.0509(4) -0.1344(11) 0.1956(2) 0.045(3) Uani 1 1 d . . . . .
H1 H -0.060253 -0.176283 0.219004 0.054 Uiso 1 1 calc R U . . .
B1 B -0.0591(4) -0.0320(11) 0.1359(3) 0.027(3) Uani 1 1 d . . . . .
N2 N -0.0002(3) -0.0421(8) 0.14991(18) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.0012(4) -0.1031(10) 0.1860(2) 0.040(3) Uani 1 1 d . . . . .
H2 H 0.034885 -0.119838 0.201485 0.047 Uiso 1 1 calc R U . . .
N3 N -0.0791(2) 0.0306(7) 0.10091(17) 0.0213(17) Uani 1 1 d . . . . .
C3 C -0.1481(3) -0.1449(8) 0.1672(2) 0.023(2) Uani 1 1 d . . . . .
C4 C -0.1844(3) -0.1032(9) 0.1966(2) 0.032(2) Uani 1 1 d . . . . .
C5 C -0.2379(3) -0.1566(9) 0.1989(3) 0.031(2) Uani 1 1 d . . . . .
H5 H -0.262964 -0.130591 0.218698 0.037 Uiso 1 1 calc R U . . .
C6 C -0.2547(4) -0.2457(10) 0.1732(3) 0.037(3) Uani 1 1 d . . . . .
H6 H -0.291466 -0.281185 0.175003 0.045 Uiso 1 1 calc R U . . .
C7 C -0.2187(4) -0.2846(9) 0.1445(3) 0.032(2) Uani 1 1 d . . . . .
H7 H -0.230993 -0.347462 0.127030 0.039 Uiso 1 1 calc R U . . .
C8 C -0.1649(3) -0.2346(9) 0.1404(2) 0.027(2) Uani 1 1 d . . . . .
C9 C -0.1668(4) -0.0068(10) 0.2271(2) 0.042(3) Uani 1 1 d . . . . .
H9 H -0.129891 0.029672 0.219091 0.050 Uiso 1 1 calc R U . . .
C10 C -0.2110(4) 0.0953(11) 0.2296(3) 0.057(3) Uani 1 1 d . . . . .
H10A H -0.216971 0.132605 0.203486 0.086 Uiso 1 1 calc R U . . .
H10B H -0.197168 0.156706 0.248547 0.086 Uiso 1 1 calc R U . . .
H10C H -0.247169 0.061836 0.238354 0.086 Uiso 1 1 calc R U . . .
C11 C -0.1570(4) -0.0665(12) 0.2682(3) 0.059(4) Uani 1 1 d . . . . .
H11A H -0.144841 -0.004732 0.287510 0.088 Uiso 1 1 calc R U . . .
H11B H -0.127352 -0.128819 0.266632 0.088 Uiso 1 1 calc R U . . .
H11C H -0.192577 -0.103886 0.276426 0.088 Uiso 1 1 calc R U . . .
C12 C -0.1252(4) -0.2855(9) 0.1108(2) 0.032(2) Uani 1 1 d . . . . .
H12 H -0.100170 -0.217627 0.102222 0.038 Uiso 1 1 calc R U . . .
C13 C -0.1549(4) -0.3378(10) 0.0737(3) 0.050(3) Uani 1 1 d . . . . .
H13A H -0.176165 -0.410711 0.080656 0.075 Uiso 1 1 calc R U . . .
H13B H -0.126295 -0.358653 0.054376 0.075 Uiso 1 1 calc R U . . .
H13C H -0.181298 -0.277419 0.062199 0.075 Uiso 1 1 calc R U . . .
C14 C -0.0860(4) -0.3828(10) 0.1301(3) 0.045(3) Uani 1 1 d . . . . .
H14A H -0.061662 -0.345476 0.150839 0.067 Uiso 1 1 calc R U . . .
H14B H -0.062171 -0.418749 0.110003 0.067 Uiso 1 1 calc R U . . .
H14C H -0.109470 -0.446174 0.141776 0.067 Uiso 1 1 calc R U . . .
C15 C 0.0508(3) -0.0088(9) 0.1308(2) 0.030(2) Uani 1 1 d . . . . .
C16 C 0.0686(3) 0.1107(10) 0.1306(2) 0.033(2) Uani 1 1 d . . . . .
C17 C 0.1209(4) 0.1411(10) 0.1137(2) 0.039(3) Uani 1 1 d . . . . .
H17 H 0.133782 0.222752 0.113772 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1533(4) 0.0505(12) 0.0971(3) 0.046(3) Uani 1 1 d . . . . .
H18 H 0.188195 0.070747 0.085219 0.055 Uiso 1 1 calc R U . . .
C19 C 0.1354(3) -0.0695(11) 0.0976(3) 0.038(3) Uani 1 1 d . . . . .
H19 H 0.158405 -0.130045 0.086144 0.045 Uiso 1 1 calc R U . . .
C20 C 0.0844(3) -0.1032(10) 0.1146(2) 0.035(3) Uani 1 1 d . . . . .
C21 C 0.0340(4) 0.2106(10) 0.1491(3) 0.041(3) Uani 1 1 d . . . . .
H21 H -0.006968 0.192719 0.142308 0.050 Uiso 1 1 calc R U . . .
C22 C 0.0402(5) 0.2099(11) 0.1944(3) 0.054(3) Uani 1 1 d . . . . .
H22A H 0.080134 0.224983 0.202505 0.081 Uiso 1 1 calc R U . . .
H22B H 0.028402 0.130830 0.204505 0.081 Uiso 1 1 calc R U . . .
H22C H 0.016088 0.273492 0.205258 0.081 Uiso 1 1 calc R U . . .
C23 C 0.0457(4) 0.3358(10) 0.1333(3) 0.051(3) Uani 1 1 d . . . . .
H23A H 0.017354 0.392719 0.142962 0.077 Uiso 1 1 calc R U . . .
H23B H 0.043530 0.334109 0.104310 0.077 Uiso 1 1 calc R U . . .
H23C H 0.083979 0.361771 0.142315 0.077 Uiso 1 1 calc R U . . .
C24 C 0.0656(4) -0.2329(10) 0.1146(3) 0.039(3) Uani 1 1 d . . . . .
H24 H 0.040066 -0.245320 0.137298 0.047 Uiso 1 1 calc R U . . .
C25 C 0.1158(4) -0.3197(12) 0.1193(4) 0.071(4) Uani 1 1 d . . . . .
H25A H 0.137362 -0.320096 0.095004 0.106 Uiso 1 1 calc R U . . .
H25B H 0.101736 -0.401640 0.124495 0.106 Uiso 1 1 calc R U . . .
H25C H 0.140797 -0.293345 0.141516 0.106 Uiso 1 1 calc R U . . .
C26 C 0.0315(4) -0.2587(10) 0.0766(3) 0.050(3) Uani 1 1 d . . . . .
H26A H -0.003000 -0.208627 0.075623 0.075 Uiso 1 1 calc R U . . .
H26B H 0.020851 -0.344556 0.075730 0.075 Uiso 1 1 calc R U . . .
H26C H 0.054758 -0.239535 0.053899 0.075 Uiso 1 1 calc R U . . .
C27 C -0.1612(3) 0.2101(9) 0.1323(2) 0.025(2) Uani 1 1 d . . . . .
C28 C -0.1244(3) 0.2371(9) 0.1647(2) 0.030(2) Uani 1 1 d . . . . .
H28 H -0.090140 0.191838 0.168478 0.036 Uiso 1 1 calc R U . . .
C29 C -0.1366(4) 0.3281(10) 0.1913(3) 0.038(3) Uani 1 1 d . . . . .
H29 H -0.110512 0.345577 0.212662 0.046 Uiso 1 1 calc R U . . .
C30 C -0.1861(4) 0.3928(10) 0.1870(3) 0.044(3) Uani 1 1 d . . . . .
H30 H -0.194645 0.454502 0.205457 0.053 Uiso 1 1 calc R U . . .
C31 C -0.2240(4) 0.3682(10) 0.1556(3) 0.045(3) Uani 1 1 d . . . . .
H31 H -0.258504 0.412834 0.152502 0.053 Uiso 1 1 calc R U . . .
C32 C -0.2111(4) 0.2779(10) 0.1286(3) 0.039(3) Uani 1 1 d . . . . .
H32 H -0.237073 0.262101 0.107061 0.046 Uiso 1 1 calc R U . . .
C33 C -0.2036(3) 0.0174(8) 0.0732(2) 0.027(2) Uani 1 1 d . . . . .
C34 C -0.2496(3) -0.0059(10) 0.0975(3) 0.037(3) Uani 1 1 d . . . . .
H34 H -0.249608 0.027097 0.123454 0.045 Uiso 1 1 calc R U . . .
C35 C -0.2950(4) -0.0771(10) 0.0839(3) 0.042(3) Uani 1 1 d . . . . .
H35 H -0.325579 -0.092932 0.100851 0.051 Uiso 1 1 calc R U . . .
C36 C -0.2968(4) -0.1253(10) 0.0463(3) 0.048(3) Uani 1 1 d . . . . .
H36 H -0.328109 -0.173694 0.037254 0.057 Uiso 1 1 calc R U . . .
C37 C -0.2527(4) -0.1018(10) 0.0224(3) 0.045(3) Uani 1 1 d . . . . .
H37 H -0.253411 -0.134342 -0.003573 0.054 Uiso 1 1 calc R U . . .
C38 C -0.2067(4) -0.0317(9) 0.0351(3) 0.033(2) Uani 1 1 d . . . . .
H38 H -0.176682 -0.016731 0.017617 0.039 Uiso 1 1 calc R U . . .
C39 C -0.1245(3) 0.2225(9) 0.0505(2) 0.026(2) Uani 1 1 d . . . . .
C40 C -0.1629(4) 0.2518(9) 0.0194(2) 0.031(2) Uani 1 1 d . . . . .
H40 H -0.196431 0.204547 0.015211 0.037 Uiso 1 1 calc R U . . .
C41 C -0.1526(4) 0.3495(9) -0.0055(3) 0.038(3) Uani 1 1 d . . . . .
H41 H -0.179643 0.369395 -0.026028 0.045 Uiso 1 1 calc R U . . .
C42 C -0.1040(4) 0.4171(9) -0.0007(3) 0.040(3) Uani 1 1 d . . . . .
H42 H -0.096780 0.482297 -0.018131 0.048 Uiso 1 1 calc R U . . .
C43 C -0.0656(4) 0.3901(9) 0.0296(3) 0.035(2) Uani 1 1 d . . . . .
H43 H -0.031849 0.436926 0.033155 0.042 Uiso 1 1 calc R U . . .
C44 C -0.0760(4) 0.2941(9) 0.0552(2) 0.031(2) Uani 1 1 d . . . . .
H44 H -0.049385 0.277266 0.076243 0.037 Uiso 1 1 calc R U . . .
C45 C -0.3696(5) 0.0752(15) 0.2219(4) 0.108(5) Uani 1 1 d D U . . .
H45A H -0.355899 0.132716 0.202297 0.162 Uiso 1 1 calc R U . . .
H45B H -0.352875 -0.004773 0.217322 0.162 Uiso 1 1 calc R U . . .
H45C H -0.358386 0.103275 0.248522 0.162 Uiso 1 1 calc R U . . .
C46 C -0.4327(5) 0.0667(14) 0.2182(4) 0.088(4) Uani 1 1 d D U . . .
H46A H -0.445292 0.135320 0.201140 0.105 Uiso 1 1 calc R U . . .
H46B H -0.441121 -0.007981 0.202798 0.105 Uiso 1 1 calc R U . . .
C47 C -0.4714(5) 0.0651(14) 0.2517(4) 0.090(4) Uani 1 1 d D U . . .
H47A H -0.460828 -0.007377 0.267590 0.109 Uiso 1 1 calc R U . . .
H47B H -0.460879 0.136267 0.268251 0.109 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cd1 2.7077(8) . ?
I1 Cd1 2.9451(9) 5 ?
Cd1 N3 2.104(6) . ?
Si1 N3 1.702(7) . ?
Si1 C27 1.872(8) . ?
Si1 C33 1.875(9) . ?
Si1 C39 1.894(9) . ?
N1 C1 1.395(11) . ?
N1 C3 1.455(10) . ?
N1 B1 1.468(11) . ?
C1 C2 1.323(12) . ?
C1 H1 0.9500 . ?
B1 N3 1.435(12) . ?
B1 N2 1.449(11) . ?
N2 C2 1.393(11) . ?
N2 C15 1.428(10) . ?
C2 H2 0.9500 . ?
C3 C8 1.388(12) . ?
C3 C4 1.409(11) . ?
C4 C5 1.391(11) . ?
C4 C9 1.530(13) . ?
C5 C6 1.363(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(12) . ?
C7 H7 0.9500 . ?
C8 C12 1.500(12) . ?
C9 C10 1.536(15) . ?
C9 C11 1.548(13) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.529(12) . ?
C12 C14 1.543(13) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.383(13) . ?
C15 C20 1.428(13) . ?
C16 C17 1.411(12) . ?
C16 C21 1.517(13) . ?
C17 C18 1.387(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(12) . ?
C19 H19 0.9500 . ?
C20 C24 1.497(14) . ?
C21 C23 1.509(14) . ?
C21 C22 1.536(12) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.515(13) . ?
C24 C25 1.523(14) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.391(12) . ?
C27 C28 1.403(11) . ?
C28 C29 1.385(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(13) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.397(12) . ?
C33 C34 1.404(11) . ?
C34 C35 1.391(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.360(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(13) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.388(12) . ?
C39 C40 1.399(11) . ?
C40 C41 1.395(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.368(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.371(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.394(13) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.484(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.478(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C47 1.34(2) 2_455 ?
C47 H47A 0.9900 . ?
C47 H47B 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
Cd1 I1 Cd1 87.48(2) . 5 ?
N3 Cd1 I1 155.48(19) . . ?
N3 Cd1 I1 111.03(17) . 5 ?
I1 Cd1 I1 92.52(2) . 5 ?
N3 Si1 C27 113.0(3) . . ?
N3 Si1 C33 116.2(4) . . ?
C27 Si1 C33 109.6(4) . . ?
N3 Si1 C39 107.2(3) . . ?
C27 Si1 C39 102.1(4) . . ?
C33 Si1 C39 107.6(4) . . ?
C1 N1 C3 118.0(7) . . ?
C1 N1 B1 107.9(7) . . ?
C3 N1 B1 132.9(6) . . ?
C2 C1 N1 110.1(8) . . ?
C2 C1 H1 124.9 . . ?
N1 C1 H1 124.9 . . ?
N3 B1 N2 126.0(8) . . ?
N3 B1 N1 130.8(7) . . ?
N2 B1 N1 103.1(7) . . ?
C2 N2 C15 121.7(7) . . ?
C2 N2 B1 108.6(7) . . ?
C15 N2 B1 129.5(7) . . ?
C1 C2 N2 110.2(8) . . ?
C1 C2 H2 124.9 . . ?
N2 C2 H2 124.9 . . ?
B1 N3 Si1 131.4(5) . . ?
B1 N3 Cd1 116.3(5) . . ?
Si1 N3 Cd1 112.2(3) . . ?
C8 C3 C4 121.8(7) . . ?
C8 C3 N1 119.2(7) . . ?
C4 C3 N1 118.9(7) . . ?
C5 C4 C3 118.1(8) . . ?
C5 C4 C9 118.6(8) . . ?
C3 C4 C9 123.2(7) . . ?
C6 C5 C4 120.7(8) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.2(8) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 121.9(9) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C3 C8 C7 117.2(8) . . ?
C3 C8 C12 122.2(7) . . ?
C7 C8 C12 120.4(8) . . ?
C4 C9 C10 112.3(8) . . ?
C4 C9 C11 109.8(9) . . ?
C10 C9 C11 110.0(8) . . ?
C4 C9 H9 108.2 . . ?
C10 C9 H9 108.2 . . ?
C11 C9 H9 108.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 114.4(7) . . ?
C8 C12 C14 110.6(7) . . ?
C13 C12 C14 109.4(8) . . ?
C8 C12 H12 107.4 . . ?
C13 C12 H12 107.4 . . ?
C14 C12 H12 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.5(8) . . ?
C16 C15 N2 120.4(8) . . ?
C20 C15 N2 117.9(9) . . ?
C15 C16 C17 119.7(9) . . ?
C15 C16 C21 121.6(8) . . ?
C17 C16 C21 118.7(10) . . ?
C18 C17 C16 119.3(10) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.7(8) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 121.6(10) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C15 117.1(10) . . ?
C19 C20 C24 120.8(9) . . ?
C15 C20 C24 122.1(8) . . ?
C23 C21 C16 114.3(8) . . ?
C23 C21 C22 110.3(9) . . ?
C16 C21 C22 112.1(8) . . ?
C23 C21 H21 106.6 . . ?
C16 C21 H21 106.6 . . ?
C22 C21 H21 106.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 109.0(8) . . ?
C20 C24 C25 112.0(8) . . ?
C26 C24 C25 110.8(9) . . ?
C20 C24 H24 108.3 . . ?
C26 C24 H24 108.3 . . ?
C25 C24 H24 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 116.7(8) . . ?
C32 C27 Si1 119.5(6) . . ?
C28 C27 Si1 122.9(6) . . ?
C29 C28 C27 121.7(8) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C30 C29 C28 120.2(9) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.9(9) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 119.6(9) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 121.8(9) . . ?
C27 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C38 C33 C34 117.0(8) . . ?
C38 C33 Si1 121.1(6) . . ?
C34 C33 Si1 121.9(7) . . ?
C35 C34 C33 120.3(9) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 121.5(9) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C37 C36 C35 118.4(9) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 C38 121.6(10) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C33 121.2(9) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
C44 C39 C40 117.2(9) . . ?
C44 C39 Si1 118.3(6) . . ?
C40 C39 Si1 123.7(7) . . ?
C41 C40 C39 120.8(9) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C40 120.7(9) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.6(9) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C44 120.2(9) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 121.5(8) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C45 124.9(11) . . ?
C47 C46 H46A 106.1 . . ?
C45 C46 H46A 106.1 . . ?
C47 C46 H46B 106.1 . . ?
C45 C46 H46B 106.1 . . ?
H46A C46 H46B 106.3 . . ?
C47 C47 C46 124.9(15) 2_455 . ?
C47 C47 H47A 106.1 2_455 . ?
C46 C47 H47A 106.1 . . ?
C47 C47 H47B 106.1 2_455 . ?
C46 C47 H47B 106.1 . . ?
H47A C47 H47B 106.3 . . ?

_refine_diff_density_max         0.693
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_Cj1321
_database_code_depnum_ccdc_archive 'CCDC 1890178'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H80 Mg2 N2 Si2'
_chemical_formula_weight         1126.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.10040(10)
_cell_length_b                   16.2687(3)
_cell_length_c                   18.3324(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.1710(10)
_cell_angle_gamma                90
_cell_volume                     3223.54(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6726
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      77.96

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             1204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.017
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7915
_exptl_absorpt_correction_T_max  0.8707
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'oxford gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33951
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.676
_diffrn_reflns_theta_max         77.964
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6726
_reflns_number_gt                5452
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+1.2023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6726
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.47133(4) 0.76618(3) 0.07767(2) 0.02364(12) Uani 1 1 d . . . . .
Mg1 Mg 0.54297(6) 0.95481(4) 0.06607(3) 0.03072(15) Uani 1 1 d . . . . .
N1 N 0.55541(12) 0.84853(9) 0.12077(7) 0.0231(3) Uani 1 1 d . . . . .
C1 C 0.62769(14) 0.83996(10) 0.19449(8) 0.0214(3) Uani 1 1 d . . . . .
C2 C 0.58127(14) 0.86702(10) 0.25656(8) 0.0215(3) Uani 1 1 d . . . . .
C3 C 0.65289(14) 0.85858(10) 0.32907(8) 0.0225(3) Uani 1 1 d . . . . .
H3 H 0.619906 0.876456 0.369860 0.027 Uiso 1 1 calc R U . . .
C4 C 0.77148(14) 0.82478(11) 0.34392(8) 0.0235(3) Uani 1 1 d . . . . .
C5 C 0.81858(14) 0.80144(11) 0.28289(8) 0.0240(3) Uani 1 1 d . . . . .
H5 H 0.899928 0.779531 0.291432 0.029 Uiso 1 1 calc R U . . .
C6 C 0.74938(15) 0.80941(11) 0.20944(8) 0.0230(3) Uani 1 1 d . . . . .
C7 C 0.80806(14) 0.79500(11) 0.14279(8) 0.0244(3) Uani 1 1 d . . . . .
H7 H 0.739903 0.774190 0.101451 0.029 Uiso 1 1 calc R U . . .
C8 C 0.84629(15) 0.87747(12) 0.11585(9) 0.0279(4) Uani 1 1 d . . . . .
C9 C 0.9138(2) 0.93528(14) 0.16451(11) 0.0440(5) Uani 1 1 d . . . . .
H9 H 0.940034 0.922775 0.216332 0.053 Uiso 1 1 calc R U . . .
C10 C 0.9434(2) 1.01106(15) 0.13824(12) 0.0503(6) Uani 1 1 d . . . . .
H10 H 0.990343 1.049595 0.172096 0.060 Uiso 1 1 calc R U . . .
C11 C 0.9051(2) 1.03066(14) 0.06339(12) 0.0430(5) Uani 1 1 d . . . . .
H11 H 0.924937 1.082653 0.045647 0.052 Uiso 1 1 calc R U . . .
C12 C 0.83814(19) 0.97454(14) 0.01476(11) 0.0410(5) Uani 1 1 d . . . . .
H12 H 0.811519 0.987658 -0.036905 0.049 Uiso 1 1 calc R U . . .
C13 C 0.80913(17) 0.89869(13) 0.04073(10) 0.0334(4) Uani 1 1 d . . . . .
H13 H 0.762790 0.860386 0.006341 0.040 Uiso 1 1 calc R U . . .
C14 C 0.90662(15) 0.72852(12) 0.15575(8) 0.0279(4) Uani 1 1 d . . . . .
C15 C 0.87037(17) 0.64769(12) 0.16433(10) 0.0350(4) Uani 1 1 d . . . . .
H15 H 0.786389 0.636517 0.164386 0.042 Uiso 1 1 calc R U . . .
C16 C 0.9541(2) 0.58333(14) 0.17276(11) 0.0449(5) Uani 1 1 d . . . . .
H16 H 0.927283 0.528608 0.177852 0.054 Uiso 1 1 calc R U . . .
C17 C 1.0766(2) 0.59900(17) 0.17375(11) 0.0519(6) Uani 1 1 d . . . . .
H17 H 1.134605 0.555190 0.179695 0.062 Uiso 1 1 calc R U . . .
C18 C 1.11404(19) 0.67808(18) 0.16610(12) 0.0522(6) Uani 1 1 d . . . . .
H18 H 1.198520 0.688794 0.167065 0.063 Uiso 1 1 calc R U . . .
C19 C 1.03037(17) 0.74303(15) 0.15693(11) 0.0394(5) Uani 1 1 d . . . . .
H19 H 1.057966 0.797471 0.151449 0.047 Uiso 1 1 calc R U . . .
C20 C 0.45975(15) 0.91365(11) 0.23924(9) 0.0235(3) Uani 1 1 d . . . . .
H20 H 0.404497 0.883870 0.196754 0.028 Uiso 1 1 calc R U . . .
C21 C 0.39151(15) 0.91534(11) 0.30258(9) 0.0257(3) Uani 1 1 d . . . . .
C22 C 0.41701(17) 0.97307(12) 0.36009(10) 0.0310(4) Uani 1 1 d . . . . .
H22 H 0.479870 1.012928 0.360978 0.037 Uiso 1 1 calc R U . . .
C23 C 0.35119(19) 0.97293(13) 0.41640(10) 0.0383(5) Uani 1 1 d . . . . .
H23 H 0.369552 1.012614 0.455382 0.046 Uiso 1 1 calc R U . . .
C24 C 0.25962(19) 0.91558(15) 0.41586(11) 0.0439(5) Uani 1 1 d . . . . .
H24 H 0.214436 0.915745 0.454074 0.053 Uiso 1 1 calc R U . . .
C25 C 0.23420(18) 0.85777(15) 0.35911(12) 0.0450(5) Uani 1 1 d . . . . .
H25 H 0.171670 0.817755 0.358536 0.054 Uiso 1 1 calc R U . . .
C26 C 0.29955(16) 0.85796(13) 0.30308(10) 0.0341(4) Uani 1 1 d . . . . .
H26 H 0.280927 0.818028 0.264335 0.041 Uiso 1 1 calc R U . . .
C27 C 0.47822(16) 1.00020(11) 0.21000(8) 0.0261(3) Uani 1 1 d . . . . .
C28 C 0.37556(18) 1.05097(12) 0.18547(9) 0.0326(4) Uani 1 1 d . . . . .
H28 H 0.295237 1.031364 0.186235 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3901(2) 1.13015(13) 0.15990(10) 0.0398(5) Uani 1 1 d . . . . .
H29 H 0.319655 1.164437 0.144296 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5055(2) 1.15939(12) 0.15694(10) 0.0398(5) Uani 1 1 d . . . . .
H30 H 0.514638 1.213595 0.139674 0.048 Uiso 1 1 calc R U . . .
C31 C 0.6078(2) 1.10927(12) 0.17926(9) 0.0362(4) Uani 1 1 d . . . . .
H31 H 0.687322 1.128463 0.176186 0.043 Uiso 1 1 calc R U . . .
C32 C 0.59423(17) 1.03060(11) 0.20628(9) 0.0284(4) Uani 1 1 d . . . . .
H32 H 0.665286 0.996995 0.222481 0.034 Uiso 1 1 calc R U . . .
C33 C 0.84622(15) 0.81895(12) 0.42469(9) 0.0287(4) Uani 1 1 d . . . . .
H33 H 0.787417 0.803308 0.456338 0.034 Uiso 1 1 calc R U . . .
C34 C 0.9003(2) 0.90264(15) 0.45207(11) 0.0521(6) Uani 1 1 d . . . . .
H34A H 0.957880 0.920273 0.421784 0.078 Uiso 1 1 calc R U . . .
H34B H 0.944534 0.898467 0.504701 0.078 Uiso 1 1 calc R U . . .
H34C H 0.833335 0.942906 0.447323 0.078 Uiso 1 1 calc R U . . .
C35 C 0.94713(17) 0.75376(15) 0.43657(10) 0.0393(5) Uani 1 1 d . . . . .
H35A H 0.911346 0.701107 0.416480 0.059 Uiso 1 1 calc R U . . .
H35B H 0.983695 0.747989 0.490259 0.059 Uiso 1 1 calc R U . . .
H35C H 1.011323 0.770196 0.410603 0.059 Uiso 1 1 calc R U . . .
C36 C 0.44570(17) 0.68952(12) 0.14834(10) 0.0332(4) Uani 1 1 d . . . . .
H36A H 0.524945 0.664695 0.173039 0.050 Uiso 1 1 calc R U . . .
H36B H 0.389275 0.646567 0.123280 0.050 Uiso 1 1 calc R U . . .
H36C H 0.409413 0.717027 0.185805 0.050 Uiso 1 1 calc R U . . .
C37 C 0.54659(17) 0.70812(13) 0.01121(10) 0.0331(4) Uani 1 1 d . . . . .
H37A H 0.578075 0.747113 -0.020718 0.050 Uiso 1 1 calc R U . . .
H37B H 0.485640 0.671758 -0.020106 0.050 Uiso 1 1 calc R U . . .
H37C H 0.615278 0.675246 0.039840 0.050 Uiso 1 1 calc R U . . .
C38 C 0.31827(17) 0.80404(13) 0.02217(11) 0.0365(4) Uani 1 1 d . . . . .
H38A H 0.273490 0.831116 0.055783 0.055 Uiso 1 1 calc R U . . .
H38B H 0.269577 0.757463 -0.002576 0.055 Uiso 1 1 calc R U . . .
H38C H 0.331726 0.843331 -0.015706 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.7188(15) . ?
Si1 C36 1.8662(19) . ?
Si1 C38 1.8744(18) . ?
Si1 C37 1.8810(19) . ?
Si1 Mg1 3.1894(8) . ?
Mg1 N1 1.9876(15) . ?
Mg1 C32 2.7900(17) . ?
Mg1 Mg1 2.8085(11) 3_675 ?
N1 C1 1.4127(19) . ?
C1 C6 1.407(2) . ?
C1 C2 1.422(2) . ?
C2 C3 1.392(2) . ?
C2 C20 1.517(2) . ?
C3 C4 1.395(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 C33 1.527(2) . ?
C5 C6 1.396(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.528(2) . ?
C7 C14 1.518(2) . ?
C7 C8 1.523(3) . ?
C7 H7 1.0000 . ?
C8 C13 1.388(2) . ?
C8 C9 1.392(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.389(2) . ?
C14 C15 1.395(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.524(2) . ?
C20 C27 1.537(2) . ?
C20 H20 1.0000 . ?
C21 C26 1.385(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.395(2) . ?
C27 C28 1.396(2) . ?
C28 C29 1.393(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C35 1.522(3) . ?
C33 C34 1.526(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C36 110.77(7) . . ?
N1 Si1 C38 108.87(8) . . ?
C36 Si1 C38 109.49(9) . . ?
N1 Si1 C37 114.48(8) . . ?
C36 Si1 C37 105.93(9) . . ?
C38 Si1 C37 107.15(9) . . ?
N1 Si1 Mg1 33.18(4) . . ?
C36 Si1 Mg1 140.27(6) . . ?
C38 Si1 Mg1 81.75(7) . . ?
C37 Si1 Mg1 106.60(6) . . ?
N1 Mg1 C32 86.76(6) . . ?
N1 Mg1 Mg1 149.48(5) . 3_675 ?
C32 Mg1 Mg1 121.41(5) . 3_675 ?
N1 Mg1 Si1 28.25(4) . . ?
C32 Mg1 Si1 111.43(4) . . ?
Mg1 Mg1 Si1 121.36(3) 3_675 . ?
C1 N1 Si1 119.56(11) . . ?
C1 N1 Mg1 121.84(11) . . ?
Si1 N1 Mg1 118.56(7) . . ?
C6 C1 N1 122.15(14) . . ?
C6 C1 C2 117.43(13) . . ?
N1 C1 C2 120.32(14) . . ?
C3 C2 C1 120.11(14) . . ?
C3 C2 C20 122.44(14) . . ?
C1 C2 C20 117.04(13) . . ?
C2 C3 C4 122.25(14) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.49(14) . . ?
C5 C4 C33 122.84(14) . . ?
C3 C4 C33 119.60(14) . . ?
C4 C5 C6 121.69(15) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 120.91(14) . . ?
C5 C6 C7 121.06(14) . . ?
C1 C6 C7 117.64(13) . . ?
C14 C7 C8 115.74(14) . . ?
C14 C7 C6 114.04(13) . . ?
C8 C7 C6 108.98(14) . . ?
C14 C7 H7 105.7 . . ?
C8 C7 H7 105.7 . . ?
C6 C7 H7 105.7 . . ?
C13 C8 C9 117.57(18) . . ?
C13 C8 C7 119.93(16) . . ?
C9 C8 C7 122.45(15) . . ?
C10 C9 C8 120.82(18) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.22(18) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 121.47(18) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C19 C14 C15 117.91(18) . . ?
C19 C14 C7 123.80(18) . . ?
C15 C14 C7 118.25(15) . . ?
C16 C15 C14 121.46(19) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 121.1(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 120.2(2) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C2 C20 C21 114.98(13) . . ?
C2 C20 C27 110.38(13) . . ?
C21 C20 C27 112.22(14) . . ?
C2 C20 H20 106.2 . . ?
C21 C20 H20 106.2 . . ?
C27 C20 H20 106.2 . . ?
C26 C21 C22 118.21(16) . . ?
C26 C21 C20 119.21(16) . . ?
C22 C21 C20 122.58(16) . . ?
C21 C22 C23 120.63(18) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.39(19) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.31(18) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 121.17(19) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C27 C28 117.98(17) . . ?
C32 C27 C20 122.65(15) . . ?
C28 C27 C20 119.36(16) . . ?
C29 C28 C27 120.45(19) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.81(19) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.52(19) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 119.96(19) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 121.25(18) . . ?
C31 C32 Mg1 95.42(10) . . ?
C27 C32 Mg1 83.78(10) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
Mg1 C32 H32 90.8 . . ?
C35 C33 C34 110.67(17) . . ?
C35 C33 C4 113.69(15) . . ?
C34 C33 C4 110.48(15) . . ?
C35 C33 H33 107.2 . . ?
C34 C33 H33 107.2 . . ?
C4 C33 H33 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.357
_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_Cj1330
_database_code_depnum_ccdc_archive 'CCDC 1890177'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H62 Mg2 N4'
_chemical_formula_weight         839.71

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

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

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

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

_cell_length_a                   18.7478(10)
_cell_length_b                   12.7752(9)
_cell_length_c                   20.4162(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.287(5)
_cell_angle_gamma                90
_cell_volume                     4811.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8948
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9810
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28117
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.347
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8948
_reflns_number_gt                6915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+1.8409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8948
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.16212(3) 0.25901(4) 0.35875(2) 0.02110(13) Uani 1 1 d . . . . .
N1 N 0.05834(7) 0.25116(11) 0.37163(6) 0.0225(3) Uani 1 1 d . . . . .
C1 C 0.01180(8) 0.33781(14) 0.34865(8) 0.0239(4) Uani 1 1 d . . . . .
Mg2 Mg 0.30913(3) 0.52007(5) 0.37548(2) 0.02308(14) Uani 1 1 d . . . . .
N2 N 0.19490(7) 0.13189(11) 0.41349(6) 0.0227(3) Uani 1 1 d . . . . .
C2 C 0.01425(9) 0.42747(15) 0.38821(8) 0.0292(4) Uani 1 1 d . . . . .
N3 N 0.35519(7) 0.62724(11) 0.32310(6) 0.0230(3) Uani 1 1 d . . . . .
C3 C -0.02756(9) 0.51340(16) 0.36320(10) 0.0356(4) Uani 1 1 d . . . . .
H3 H -0.026127 0.575329 0.389170 0.043 Uiso 1 1 calc R U . . .
N4 N 0.33733(7) 0.59875(11) 0.46254(6) 0.0237(3) Uani 1 1 d . . . . .
C4 C -0.07100(10) 0.50971(17) 0.30125(10) 0.0394(5) Uani 1 1 d . . . . .
H4 H -0.099710 0.568626 0.285015 0.047 Uiso 1 1 calc R U . . .
C5 C -0.07292(9) 0.42074(17) 0.26274(9) 0.0359(5) Uani 1 1 d . . . . .
H5 H -0.103183 0.418987 0.220140 0.043 Uiso 1 1 calc R U . . .
C6 C -0.03127(8) 0.33351(15) 0.28526(8) 0.0282(4) Uani 1 1 d . . . . .
C7 C -0.03042(9) 0.23881(16) 0.24181(8) 0.0337(4) Uani 1 1 d . . . . .
H7A H -0.068629 0.245279 0.202438 0.051 Uiso 1 1 calc R U . . .
H7B H -0.038908 0.175906 0.266799 0.051 Uiso 1 1 calc R U . . .
H7C H 0.016813 0.233466 0.227849 0.051 Uiso 1 1 calc R U . . .
C8 C 0.06084(9) 0.43049(17) 0.45634(9) 0.0363(5) Uani 1 1 d . . . . .
H8A H 0.044853 0.376099 0.484331 0.054 Uiso 1 1 calc R U . . .
H8B H 0.056480 0.499262 0.476521 0.054 Uiso 1 1 calc R U . . .
H8C H 0.111517 0.418071 0.452526 0.054 Uiso 1 1 calc R U . . .
C9 C 0.03338(8) 0.17423(14) 0.40468(8) 0.0240(4) Uani 1 1 d . . . . .
C10 C -0.04412(9) 0.17877(16) 0.41683(9) 0.0331(4) Uani 1 1 d . . . . .
H10A H -0.049602 0.238606 0.445562 0.050 Uiso 1 1 calc R U . . .
H10B H -0.055478 0.113999 0.438552 0.050 Uiso 1 1 calc R U . . .
H10C H -0.077307 0.186639 0.374234 0.050 Uiso 1 1 calc R U . . .
C11 C 0.07413(8) 0.08741(14) 0.43037(8) 0.0259(4) Uani 1 1 d . . . . .
H11 H 0.047309 0.033312 0.446762 0.031 Uiso 1 1 calc R U . . .
C12 C 0.14867(9) 0.06750(14) 0.43577(8) 0.0261(4) Uani 1 1 d . . . . .
C13 C 0.17572(10) -0.03231(16) 0.47051(10) 0.0395(5) Uani 1 1 d . . . . .
H13A H 0.215994 -0.059922 0.451005 0.059 Uiso 1 1 calc R U . . .
H13B H 0.136354 -0.083789 0.465212 0.059 Uiso 1 1 calc R U . . .
H13C H 0.192459 -0.018316 0.517958 0.059 Uiso 1 1 calc R U . . .
C14 C 0.27140(8) 0.11250(14) 0.43196(8) 0.0242(4) Uani 1 1 d . . . . .
C15 C 0.30897(9) 0.06453(14) 0.38657(9) 0.0295(4) Uani 1 1 d . . . . .
C16 C 0.38349(10) 0.05263(16) 0.40435(11) 0.0391(5) Uani 1 1 d . . . . .
H16 H 0.409605 0.019463 0.374317 0.047 Uiso 1 1 calc R U . . .
C17 C 0.42031(10) 0.08804(16) 0.46479(11) 0.0433(5) Uani 1 1 d . . . . .
H17 H 0.471321 0.079115 0.476228 0.052 Uiso 1 1 calc R U . . .
C18 C 0.38288(10) 0.13637(17) 0.50848(9) 0.0386(5) Uani 1 1 d . . . . .
H18 H 0.408568 0.160949 0.549972 0.046 Uiso 1 1 calc R U . . .
C19 C 0.30803(9) 0.14994(15) 0.49303(8) 0.0298(4) Uani 1 1 d . . . . .
C20 C 0.26803(11) 0.20414(18) 0.54080(9) 0.0422(5) Uani 1 1 d . . . . .
H20A H 0.302512 0.225890 0.580337 0.063 Uiso 1 1 calc R U . . .
H20B H 0.232397 0.156044 0.553979 0.063 Uiso 1 1 calc R U . . .
H20C H 0.243073 0.265851 0.519259 0.063 Uiso 1 1 calc R U . . .
C21 C 0.26978(11) 0.02722(17) 0.31998(10) 0.0428(5) Uani 1 1 d . . . . .
H21A H 0.305120 0.003042 0.293278 0.064 Uiso 1 1 calc R U . . .
H21B H 0.241318 0.084902 0.296867 0.064 Uiso 1 1 calc R U . . .
H21C H 0.237359 -0.030594 0.326359 0.064 Uiso 1 1 calc R U . . .
C22 C 0.17535(8) 0.35340(13) 0.24110(7) 0.0217(4) Uani 1 1 d . . . . .
C23 C 0.12112(9) 0.43028(15) 0.22653(8) 0.0298(4) Uani 1 1 d . . . . .
H23 H 0.118601 0.484551 0.257848 0.036 Uiso 1 1 calc R U . . .
C24 C 0.07123(10) 0.42874(17) 0.16749(9) 0.0390(5) Uani 1 1 d . . . . .
H24 H 0.035020 0.481515 0.159560 0.047 Uiso 1 1 calc R U . . .
C25 C 0.07298(10) 0.35288(18) 0.12038(9) 0.0406(5) Uani 1 1 d . . . . .
H25 H 0.039394 0.353890 0.079602 0.049 Uiso 1 1 calc R U . . .
C26 C 0.12478(9) 0.27459(17) 0.13346(8) 0.0345(5) Uani 1 1 d . . . . .
H26 H 0.126552 0.221029 0.101516 0.041 Uiso 1 1 calc R U . . .
C27 C 0.17397(9) 0.27393(15) 0.19278(8) 0.0266(4) Uani 1 1 d . . . . .
H27 H 0.207898 0.218184 0.201258 0.032 Uiso 1 1 calc R U . . .
C28 C 0.22722(8) 0.35129(13) 0.30489(7) 0.0203(3) Uani 1 1 d . . . . .
C29 C 0.30287(8) 0.32435(13) 0.30809(7) 0.0195(3) Uani 1 1 d . . . . .
C30 C 0.33551(9) 0.29845(14) 0.25256(8) 0.0250(4) Uani 1 1 d . . . . .
H30 H 0.306435 0.298013 0.209389 0.030 Uiso 1 1 calc R U . . .
C31 C 0.40767(9) 0.27406(15) 0.25931(8) 0.0297(4) Uani 1 1 d . . . . .
H31 H 0.426814 0.256369 0.220695 0.036 Uiso 1 1 calc R U . . .
C32 C 0.45384(9) 0.27434(15) 0.32079(8) 0.0286(4) Uani 1 1 d . . . . .
H32 H 0.503331 0.254845 0.324824 0.034 Uiso 1 1 calc R U . . .
C33 C 0.42519(8) 0.30390(14) 0.37560(8) 0.0245(4) Uani 1 1 d . . . . .
H33 H 0.455727 0.306455 0.418047 0.029 Uiso 1 1 calc R U . . .
C34 C 0.35219(8) 0.33012(13) 0.36984(7) 0.0216(4) Uani 1 1 d . . . . .
H34 H 0.334659 0.352615 0.408392 0.026 Uiso 1 1 calc R U . . .
C35 C 0.21327(9) 0.42546(14) 0.36150(8) 0.0215(4) Uani 1 1 d . . . . .
H35A H 0.1653(10) 0.4529(15) 0.3540(8) 0.028(5) Uiso 1 1 d . . . . .
H35B H 0.2212(9) 0.3901(14) 0.4075(9) 0.028(5) Uiso 1 1 d . . . . .
C36 C 0.34646(9) 0.60885(13) 0.25271(7) 0.0232(4) Uani 1 1 d . . . . .
C37 C 0.40155(9) 0.55901(14) 0.22657(8) 0.0247(4) Uani 1 1 d . . . . .
C38 C 0.38864(9) 0.53343(14) 0.15937(8) 0.0291(4) Uani 1 1 d . . . . .
H38 H 0.425573 0.499926 0.140683 0.035 Uiso 1 1 calc R U . . .
C39 C 0.32309(10) 0.55586(15) 0.11932(8) 0.0337(4) Uani 1 1 d . . . . .
H39 H 0.314685 0.536196 0.073713 0.040 Uiso 1 1 calc R U . . .
C40 C 0.26992(10) 0.60672(16) 0.14546(8) 0.0357(5) Uani 1 1 d . . . . .
H40 H 0.225236 0.623033 0.117376 0.043 Uiso 1 1 calc R U . . .
C41 C 0.28044(9) 0.63462(15) 0.21223(8) 0.0296(4) Uani 1 1 d . . . . .
C42 C 0.22269(10) 0.69266(18) 0.24026(10) 0.0429(5) Uani 1 1 d . . . . .
H42A H 0.182432 0.709693 0.204207 0.064 Uiso 1 1 calc R U . . .
H42B H 0.243127 0.757410 0.261546 0.064 Uiso 1 1 calc R U . . .
H42C H 0.204969 0.648630 0.273245 0.064 Uiso 1 1 calc R U . . .
C43 C 0.47308(9) 0.53351(15) 0.26972(8) 0.0308(4) Uani 1 1 d . . . . .
H43A H 0.496489 0.598320 0.288136 0.046 Uiso 1 1 calc R U . . .
H43B H 0.504324 0.498012 0.243004 0.046 Uiso 1 1 calc R U . . .
H43C H 0.465082 0.487583 0.306172 0.046 Uiso 1 1 calc R U . . .
C44 C 0.38721(8) 0.71445(14) 0.34841(8) 0.0253(4) Uani 1 1 d . . . . .
C45 C 0.41297(10) 0.79324(15) 0.30261(9) 0.0324(4) Uani 1 1 d . . . . .
H45A H 0.441914 0.757578 0.273864 0.049 Uiso 1 1 calc R U . . .
H45B H 0.442701 0.846521 0.329186 0.049 Uiso 1 1 calc R U . . .
H45C H 0.370991 0.826741 0.275080 0.049 Uiso 1 1 calc R U . . .
C46 C 0.39729(9) 0.74094(15) 0.41617(8) 0.0287(4) Uani 1 1 d . . . . .
H46 H 0.424557 0.802849 0.428215 0.034 Uiso 1 1 calc R U . . .
C47 C 0.37286(8) 0.68910(14) 0.46883(8) 0.0255(4) Uani 1 1 d . . . . .
C48 C 0.38694(10) 0.74311(16) 0.53568(8) 0.0361(5) Uani 1 1 d . . . . .
H48A H 0.340723 0.764088 0.547789 0.054 Uiso 1 1 calc R U . . .
H48B H 0.416976 0.805280 0.533215 0.054 Uiso 1 1 calc R U . . .
H48C H 0.412271 0.695025 0.569410 0.054 Uiso 1 1 calc R U . . .
C49 C 0.30926(9) 0.56117(14) 0.51923(7) 0.0254(4) Uani 1 1 d . . . . .
C50 C 0.34998(10) 0.49072(15) 0.56360(8) 0.0334(4) Uani 1 1 d . . . . .
C51 C 0.32061(12) 0.45715(17) 0.61795(9) 0.0451(5) Uani 1 1 d . . . . .
H51 H 0.347586 0.410338 0.649074 0.054 Uiso 1 1 calc R U . . .
C52 C 0.25348(12) 0.49014(18) 0.62764(9) 0.0480(6) Uani 1 1 d . . . . .
H52 H 0.234833 0.466658 0.665395 0.058 Uiso 1 1 calc R U . . .
C53 C 0.21339(11) 0.55686(17) 0.58295(9) 0.0408(5) Uani 1 1 d . . . . .
H53 H 0.166699 0.578348 0.589614 0.049 Uiso 1 1 calc R U . . .
C54 C 0.24026(9) 0.59346(15) 0.52797(8) 0.0306(4) Uani 1 1 d . . . . .
C55 C 0.19619(10) 0.66674(17) 0.47934(9) 0.0399(5) Uani 1 1 d . . . . .
H55A H 0.223139 0.731999 0.477165 0.060 Uiso 1 1 calc R U . . .
H55B H 0.150218 0.681966 0.493899 0.060 Uiso 1 1 calc R U . . .
H55C H 0.186424 0.634107 0.435204 0.060 Uiso 1 1 calc R U . . .
C56 C 0.42327(11) 0.45484(18) 0.55274(10) 0.0462(5) Uani 1 1 d . . . . .
H56A H 0.457795 0.512928 0.561565 0.069 Uiso 1 1 calc R U . . .
H56B H 0.420010 0.431450 0.506590 0.069 Uiso 1 1 calc R U . . .
H56C H 0.439828 0.396731 0.582995 0.069 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.0047(15) . ?
Mg1 N1 2.0119(13) . ?
Mg1 C28 2.1372(16) . ?
Mg1 C35 2.3292(18) . ?
Mg1 C22 2.7382(16) . ?
Mg1 H35B 2.152(17) . ?
N1 C9 1.324(2) . ?
N1 C1 1.436(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.399(2) . ?
Mg2 N3 2.0233(14) . ?
Mg2 N4 2.0281(14) . ?
Mg2 C35 2.1422(17) . ?
Mg2 C34 2.5665(18) . ?
Mg2 C29 2.8463(17) . ?
N2 C12 1.333(2) . ?
N2 C14 1.4378(19) . ?
C2 C3 1.392(3) . ?
C2 C8 1.505(2) . ?
N3 C44 1.326(2) . ?
N3 C36 1.4364(19) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
N4 C47 1.327(2) . ?
N4 C49 1.437(2) . ?
C4 C5 1.379(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.502(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.395(2) . ?
C9 C10 1.518(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.405(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.503(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.396(2) . ?
C14 C15 1.401(2) . ?
C15 C16 1.388(2) . ?
C15 C21 1.503(3) . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.501(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.407(2) . ?
C22 C27 1.413(2) . ?
C22 C28 1.480(2) . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.450(2) . ?
C28 C35 1.552(2) . ?
C29 C30 1.420(2) . ?
C29 C34 1.426(2) . ?
C30 C31 1.371(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.953(18) . ?
C35 H35B 1.028(17) . ?
C36 C37 1.398(2) . ?
C36 C41 1.399(2) . ?
C37 C38 1.389(2) . ?
C37 C43 1.503(2) . ?
C38 C39 1.379(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.507(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.404(2) . ?
C44 C45 1.511(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.407(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.510(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.399(2) . ?
C49 C50 1.402(3) . ?
C50 C51 1.391(3) . ?
C50 C56 1.502(3) . ?
C51 C52 1.375(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.371(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.501(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N1 95.40(6) . . ?
N2 Mg1 C28 125.97(6) . . ?
N1 Mg1 C28 138.52(6) . . ?
N2 Mg1 C35 129.96(6) . . ?
N1 Mg1 C35 116.48(6) . . ?
C28 Mg1 C35 40.39(6) . . ?
N2 Mg1 C22 141.17(6) . . ?
N1 Mg1 C22 112.20(5) . . ?
C28 Mg1 C22 32.46(5) . . ?
C35 Mg1 C22 61.16(5) . . ?
N2 Mg1 H35B 107.0(5) . . ?
N1 Mg1 H35B 114.1(4) . . ?
C28 Mg1 H35B 60.9(5) . . ?
C35 Mg1 H35B 26.2(5) . . ?
C22 Mg1 H35B 86.7(5) . . ?
C9 N1 C1 119.31(13) . . ?
C9 N1 Mg1 122.80(11) . . ?
C1 N1 Mg1 117.67(10) . . ?
C2 C1 C6 121.39(16) . . ?
C2 C1 N1 119.19(14) . . ?
C6 C1 N1 119.27(15) . . ?
N3 Mg2 N4 93.37(6) . . ?
N3 Mg2 C35 137.59(6) . . ?
N4 Mg2 C35 118.53(6) . . ?
N3 Mg2 C34 116.66(6) . . ?
N4 Mg2 C34 118.24(6) . . ?
C35 Mg2 C34 73.96(6) . . ?
N3 Mg2 C29 108.88(5) . . ?
N4 Mg2 C29 147.23(6) . . ?
C35 Mg2 C29 58.58(5) . . ?
C34 Mg2 C29 29.98(5) . . ?
C12 N2 C14 118.90(14) . . ?
C12 N2 Mg1 122.48(11) . . ?
C14 N2 Mg1 118.55(10) . . ?
C3 C2 C1 118.44(16) . . ?
C3 C2 C8 120.98(17) . . ?
C1 C2 C8 120.59(16) . . ?
C44 N3 C36 119.35(14) . . ?
C44 N3 Mg2 124.67(11) . . ?
C36 N3 Mg2 115.79(10) . . ?
C4 C3 C2 120.77(19) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C47 N4 C49 117.54(13) . . ?
C47 N4 Mg2 124.30(11) . . ?
C49 N4 Mg2 117.69(11) . . ?
C3 C4 C5 120.19(18) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 121.05(17) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.14(17) . . ?
C5 C6 C7 120.97(16) . . ?
C1 C6 C7 120.85(16) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C11 124.21(14) . . ?
N1 C9 C10 119.38(15) . . ?
C11 C9 C10 116.41(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 130.05(16) . . ?
C9 C11 H11 115.0 . . ?
C12 C11 H11 115.0 . . ?
N2 C12 C11 124.05(16) . . ?
N2 C12 C13 119.97(15) . . ?
C11 C12 C13 115.96(15) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 121.01(15) . . ?
C19 C14 N2 118.93(15) . . ?
C15 C14 N2 119.84(14) . . ?
C16 C15 C14 118.45(17) . . ?
C16 C15 C21 120.57(17) . . ?
C14 C15 C21 120.98(15) . . ?
C17 C16 C15 121.21(18) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 119.73(17) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.25(18) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 118.33(17) . . ?
C18 C19 C20 120.67(16) . . ?
C14 C19 C20 121.00(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 115.58(15) . . ?
C23 C22 C28 122.37(15) . . ?
C27 C22 C28 121.92(15) . . ?
C23 C22 Mg1 108.53(10) . . ?
C27 C22 Mg1 107.63(11) . . ?
C28 C22 Mg1 50.82(8) . . ?
C24 C23 C22 121.56(18) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C23 121.54(19) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 118.61(16) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C27 C26 C25 120.46(18) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 122.18(17) . . ?
C26 C27 H27 118.9 . . ?
C22 C27 H27 118.9 . . ?
C29 C28 C22 121.86(13) . . ?
C29 C28 C35 113.89(13) . . ?
C22 C28 C35 118.19(14) . . ?
C29 C28 Mg1 119.33(11) . . ?
C22 C28 Mg1 96.72(10) . . ?
C35 C28 Mg1 76.47(9) . . ?
C30 C29 C34 114.46(14) . . ?
C30 C29 C28 125.24(14) . . ?
C34 C29 C28 120.15(13) . . ?
C30 C29 Mg2 127.16(11) . . ?
C34 C29 Mg2 64.08(9) . . ?
C28 C29 Mg2 76.63(9) . . ?
C31 C30 C29 122.06(15) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 122.25(15) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C33 C32 C31 117.61(15) . . ?
C33 C32 H32 121.2 . . ?
C31 C32 H32 121.2 . . ?
C32 C33 C34 121.12(15) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C29 122.29(14) . . ?
C33 C34 Mg2 122.38(12) . . ?
C29 C34 Mg2 85.93(10) . . ?
C33 C34 H34 118.9 . . ?
C29 C34 H34 118.9 . . ?
Mg2 C34 H34 61.2 . . ?
C28 C35 Mg2 101.23(10) . . ?
C28 C35 Mg1 63.14(8) . . ?
Mg2 C35 Mg1 148.24(9) . . ?
C28 C35 H35A 112.7(10) . . ?
Mg2 C35 H35A 124.1(11) . . ?
Mg1 C35 H35A 87.6(11) . . ?
C28 C35 H35B 113.3(10) . . ?
Mg2 C35 H35B 98.3(9) . . ?
Mg1 C35 H35B 67.3(10) . . ?
H35A C35 H35B 106.7(14) . . ?
C37 C36 C41 121.17(14) . . ?
C37 C36 N3 119.77(14) . . ?
C41 C36 N3 118.89(14) . . ?
C38 C37 C36 118.29(15) . . ?
C38 C37 C43 120.53(15) . . ?
C36 C37 C43 121.18(14) . . ?
C39 C38 C37 121.09(16) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 119.94(16) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 121.10(17) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C36 118.36(16) . . ?
C40 C41 C42 120.89(16) . . ?
C36 C41 C42 120.74(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 C46 123.96(15) . . ?
N3 C44 C45 119.43(14) . . ?
C46 C44 C45 116.59(15) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 C47 129.39(16) . . ?
C44 C46 H46 115.3 . . ?
C47 C46 H46 115.3 . . ?
N4 C47 C46 124.16(15) . . ?
N4 C47 C48 119.24(15) . . ?
C46 C47 C48 116.58(16) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 121.06(15) . . ?
C54 C49 N4 118.96(15) . . ?
C50 C49 N4 119.95(15) . . ?
C51 C50 C49 117.75(18) . . ?
C51 C50 C56 121.75(18) . . ?
C49 C50 C56 120.49(16) . . ?
C52 C51 C50 121.54(19) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C53 C52 C51 120.14(18) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.78(19) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C49 118.70(17) . . ?
C53 C54 C55 120.51(17) . . ?
C49 C54 C55 120.79(15) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_Cj1324
_database_code_depnum_ccdc_archive 'CCDC 1890176'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H98 Ge Mg N3 Si'
_chemical_formula_weight         1154.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

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

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

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

_cell_length_a                   11.0530(7)
_cell_length_b                   12.9063(9)
_cell_length_c                   23.4106(16)
_cell_angle_alpha                99.680(6)
_cell_angle_beta                 97.495(6)
_cell_angle_gamma                95.233(5)
_cell_volume                     3242.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12072
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             1242
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.544
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8795
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37790
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.303
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12072
_reflns_number_gt                8732
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+4.2759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12072
_refine_ls_number_parameters     743
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.1982
_refine_ls_wR_factor_gt          0.1753
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.49288(4) 0.60176(3) 0.72301(2) 0.02079(15) Uani 1 1 d . . . . .
Si1 Si 0.39613(10) 0.37588(9) 0.75731(5) 0.0196(3) Uani 1 1 d . . . . .
Mg1 Mg 0.70425(13) 0.68942(11) 0.69578(6) 0.0223(3) Uani 1 1 d . . . . .
N1 N 0.6940(3) 0.7059(3) 0.60962(15) 0.0236(8) Uani 1 1 d . . . . .
C1 C 0.7294(4) 0.6348(3) 0.56224(18) 0.0257(10) Uani 1 1 d . . . . .
H1 H 0.401(4) 0.555(3) 0.676(2) 0.034(13) Uiso 1 1 d . . . . .
N2 N 0.7522(3) 0.8488(3) 0.72474(15) 0.0224(8) Uani 1 1 d . . . . .
C2 C 0.8264(4) 0.6675(4) 0.53362(19) 0.0279(10) Uani 1 1 d . . . . .
N3 N 0.4936(3) 0.4946(3) 0.77002(14) 0.0181(7) Uani 1 1 d . . . . .
C3 C 0.8611(4) 0.5950(4) 0.4898(2) 0.0332(11) Uani 1 1 d . . . . .
H3 H 0.926130 0.617406 0.470295 0.040 Uiso 1 1 calc R U . . .
C4 C 0.8062(4) 0.4922(4) 0.47305(19) 0.0287(10) Uani 1 1 d . . . . .
C5 C 0.7127(4) 0.4616(4) 0.5030(2) 0.0308(10) Uani 1 1 d . . . . .
H5 H 0.674288 0.390738 0.493060 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6731(4) 0.5308(3) 0.54698(19) 0.0260(10) Uani 1 1 d . . . . .
C7 C 0.5691(4) 0.4940(4) 0.5768(2) 0.0305(10) Uani 1 1 d . . . . .
H7A H 0.600222 0.491485 0.617650 0.046 Uiso 1 1 calc R U . . .
H7B H 0.532296 0.423288 0.556536 0.046 Uiso 1 1 calc R U . . .
H7C H 0.506766 0.543345 0.575721 0.046 Uiso 1 1 calc R U . . .
C8 C 0.8923(5) 0.7769(4) 0.5499(2) 0.0398(12) Uani 1 1 d . . . . .
H8A H 0.977771 0.775405 0.543020 0.060 Uiso 1 1 calc R U . . .
H8B H 0.890525 0.804119 0.591437 0.060 Uiso 1 1 calc R U . . .
H8C H 0.851938 0.822843 0.525984 0.060 Uiso 1 1 calc R U . . .
C9 C 0.8425(5) 0.4155(4) 0.4239(2) 0.0412(12) Uani 1 1 d . . . . .
H9A H 0.800357 0.426781 0.386338 0.062 Uiso 1 1 calc R U . . .
H9B H 0.819047 0.342877 0.428955 0.062 Uiso 1 1 calc R U . . .
H9C H 0.931519 0.427033 0.424527 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6353(4) 0.7870(3) 0.59754(19) 0.0252(10) Uani 1 1 d . . . . .
C11 C 0.5796(5) 0.7867(4) 0.5344(2) 0.0345(11) Uani 1 1 d . . . . .
H11A H 0.643251 0.812737 0.513201 0.052 Uiso 1 1 calc R U . . .
H11B H 0.513798 0.832753 0.534103 0.052 Uiso 1 1 calc R U . . .
H11C H 0.545761 0.714452 0.515457 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6226(4) 0.8747(3) 0.63874(19) 0.0255(10) Uani 1 1 d . . . . .
H12 H 0.561560 0.917038 0.626756 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6871(4) 0.9099(3) 0.69567(19) 0.0241(9) Uani 1 1 d . . . . .
C14 C 0.6817(4) 1.0224(3) 0.7234(2) 0.0309(11) Uani 1 1 d . . . . .
H14A H 0.663999 1.025113 0.763535 0.046 Uiso 1 1 calc R U . . .
H14B H 0.616717 1.051730 0.700643 0.046 Uiso 1 1 calc R U . . .
H14C H 0.760817 1.063976 0.724166 0.046 Uiso 1 1 calc R U . . .
C15 C 0.8384(4) 0.8975(3) 0.77616(19) 0.0230(9) Uani 1 1 d . . . . .
C16 C 0.9530(4) 0.9457(3) 0.7692(2) 0.0280(10) Uani 1 1 d . . . . .
C17 C 1.0396(4) 0.9807(3) 0.8187(2) 0.0314(11) Uani 1 1 d . . . . .
H17 H 1.116778 1.014902 0.814385 0.038 Uiso 1 1 calc R U . . .
C18 C 1.0189(4) 0.9680(3) 0.8739(2) 0.0321(11) Uani 1 1 d . . . . .
C19 C 0.9038(4) 0.9219(3) 0.8798(2) 0.0275(10) Uani 1 1 d . . . . .
H19 H 0.886927 0.913884 0.917689 0.033 Uiso 1 1 calc R U . . .
C20 C 0.8128(4) 0.8872(3) 0.83183(18) 0.0223(9) Uani 1 1 d . . . . .
C21 C 0.6899(4) 0.8374(3) 0.83988(19) 0.0259(10) Uani 1 1 d . . . . .
H21A H 0.679516 0.762128 0.822164 0.039 Uiso 1 1 calc R U . . .
H21B H 0.625049 0.872573 0.820922 0.039 Uiso 1 1 calc R U . . .
H21C H 0.684551 0.844901 0.881805 0.039 Uiso 1 1 calc R U . . .
C22 C 0.9844(5) 0.9579(4) 0.7101(2) 0.0389(12) Uani 1 1 d . . . . .
H22A H 1.070235 0.988534 0.714167 0.058 Uiso 1 1 calc R U . . .
H22B H 0.930678 1.004767 0.693143 0.058 Uiso 1 1 calc R U . . .
H22C H 0.972833 0.888470 0.684367 0.058 Uiso 1 1 calc R U . . .
C23 C 1.1165(5) 1.0034(4) 0.9269(2) 0.0449(13) Uani 1 1 d . . . . .
H23A H 1.147679 0.941230 0.939951 0.067 Uiso 1 1 calc R U . . .
H23B H 1.081072 1.044066 0.958578 0.067 Uiso 1 1 calc R U . . .
H23C H 1.184177 1.047838 0.916673 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5625(4) 0.5392(3) 0.82661(17) 0.0179(8) Uani 1 1 d . . . . .
C25 C 0.5107(4) 0.6080(3) 0.86738(17) 0.0188(9) Uani 1 1 d . . . . .
C26 C 0.5804(4) 0.6603(3) 0.91969(17) 0.0204(9) Uani 1 1 d . . . . .
H26 H 0.544675 0.709496 0.945484 0.024 Uiso 1 1 calc R U . . .
C27 C 0.7010(4) 0.6422(3) 0.93498(18) 0.0219(9) Uani 1 1 d . . . . .
C28 C 0.7510(4) 0.5718(3) 0.89549(18) 0.0206(9) Uani 1 1 d . . . . .
H28 H 0.832909 0.557123 0.905825 0.025 Uiso 1 1 calc R U . . .
C29 C 0.6864(4) 0.5219(3) 0.84158(18) 0.0196(9) Uani 1 1 d . . . . .
C30 C 0.3788(4) 0.6320(3) 0.85171(18) 0.0218(9) Uani 1 1 d . . . . .
H30 H 0.339047 0.571228 0.820589 0.026 Uiso 1 1 calc R U . . .
C31 C 0.2987(4) 0.6361(3) 0.90022(19) 0.0225(9) Uani 1 1 d . . . . .
C32 C 0.1851(4) 0.6743(3) 0.8921(2) 0.0281(10) Uani 1 1 d . . . . .
H32 H 0.160000 0.699122 0.856969 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1080(4) 0.6770(4) 0.9344(2) 0.0366(12) Uani 1 1 d . . . . .
H33 H 0.031732 0.704824 0.928076 0.044 Uiso 1 1 calc R U . . .
C34 C 0.1401(4) 0.6403(4) 0.9851(2) 0.0364(12) Uani 1 1 d . . . . .
H34 H 0.087414 0.642848 1.014118 0.044 Uiso 1 1 calc R U . . .
C35 C 0.2508(5) 0.5993(4) 0.9930(2) 0.0348(11) Uani 1 1 d . . . . .
H35 H 0.273930 0.572291 1.027685 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3281(4) 0.5971(3) 0.95143(19) 0.0262(10) Uani 1 1 d . . . . .
H36 H 0.403659 0.568216 0.957925 0.031 Uiso 1 1 calc R U . . .
C37 C 0.3824(4) 0.7287(3) 0.82155(18) 0.0215(9) Uani 1 1 d . . . . .
C38 C 0.3604(4) 0.8278(3) 0.8504(2) 0.0244(9) Uani 1 1 d . . . . .
H38 H 0.346166 0.836237 0.889947 0.029 Uiso 1 1 calc R U . . .
C39 C 0.3590(4) 0.9132(3) 0.8221(2) 0.0284(10) Uani 1 1 d . . . . .
H39 H 0.345129 0.980246 0.842380 0.034 Uiso 1 1 calc R U . . .
C40 C 0.3776(4) 0.9012(3) 0.7648(2) 0.0277(10) Uani 1 1 d . . . . .
H40 H 0.370533 0.958415 0.744347 0.033 Uiso 1 1 calc R U . . .
C41 C 0.4066(4) 0.8055(3) 0.7369(2) 0.0250(10) Uani 1 1 d . . . . .
H41 H 0.423094 0.798746 0.697689 0.030 Uiso 1 1 calc R U . . .
C42 C 0.4121(4) 0.7185(3) 0.76507(19) 0.0219(9) Uani 1 1 d . . . . .
C43 C 0.7492(4) 0.4540(3) 0.79701(18) 0.0202(9) Uani 1 1 d . . . . .
H43 H 0.682852 0.403859 0.770567 0.024 Uiso 1 1 calc R U . . .
C44 C 0.8392(4) 0.3862(3) 0.82404(18) 0.0202(9) Uani 1 1 d . . . . .
C45 C 0.9575(4) 0.4288(3) 0.85093(19) 0.0249(10) Uani 1 1 d . . . . .
H45 H 0.983796 0.501235 0.851568 0.030 Uiso 1 1 calc R U . . .
C46 C 1.0372(4) 0.3675(3) 0.87671(19) 0.0259(10) Uani 1 1 d . . . . .
H46 H 1.116437 0.398338 0.896077 0.031 Uiso 1 1 calc R U . . .
C47 C 1.0015(4) 0.2622(3) 0.87416(19) 0.0261(10) Uani 1 1 d . . . . .
H47 H 1.056298 0.219884 0.891587 0.031 Uiso 1 1 calc R U . . .
C48 C 0.8861(4) 0.2171(3) 0.8464(2) 0.0279(10) Uani 1 1 d . . . . .
H48 H 0.861989 0.143864 0.844237 0.033 Uiso 1 1 calc R U . . .
C49 C 0.8055(4) 0.2795(3) 0.82170(19) 0.0241(9) Uani 1 1 d . . . . .
H49 H 0.726001 0.248439 0.802900 0.029 Uiso 1 1 calc R U . . .
C50 C 0.8124(4) 0.5183(3) 0.75835(19) 0.0225(9) Uani 1 1 d . . . . .
C51 C 0.8726(4) 0.6187(3) 0.7794(2) 0.0268(10) Uani 1 1 d . . . . .
H51 H 0.870082 0.651704 0.818613 0.032 Uiso 1 1 calc R U . . .
C52 C 0.9374(4) 0.6724(4) 0.7435(2) 0.0328(11) Uani 1 1 d . . . . .
H52 H 0.980240 0.740740 0.758674 0.039 Uiso 1 1 calc R U . . .
C53 C 0.9391(4) 0.6259(4) 0.6858(2) 0.0338(11) Uani 1 1 d . . . . .
H53 H 0.981154 0.662961 0.661128 0.041 Uiso 1 1 calc R U . . .
C54 C 0.8798(4) 0.5260(4) 0.6645(2) 0.0348(11) Uani 1 1 d . . . . .
H54 H 0.880490 0.493881 0.624911 0.042 Uiso 1 1 calc R U . . .
C55 C 0.8192(4) 0.4723(4) 0.7008(2) 0.0299(10) Uani 1 1 d . . . . .
H55 H 0.781093 0.402192 0.686053 0.036 Uiso 1 1 calc R U . . .
C56 C 0.7754(4) 0.6981(4) 0.99197(19) 0.0298(10) Uani 1 1 d . . . . .
H56A H 0.727824 0.749682 1.011896 0.045 Uiso 1 1 calc R U . . .
H56B H 0.851519 0.734822 0.984271 0.045 Uiso 1 1 calc R U . . .
H56C H 0.795341 0.646335 1.016900 0.045 Uiso 1 1 calc R U . . .
C57 C 0.2288(4) 0.3909(3) 0.76418(19) 0.0239(9) Uani 1 1 d . . . . .
H57 H 0.226583 0.417088 0.806692 0.029 Uiso 1 1 calc R U . . .
C58 C 0.1669(4) 0.4692(4) 0.7313(2) 0.0290(10) Uani 1 1 d . . . . .
H58A H 0.158904 0.443153 0.689002 0.043 Uiso 1 1 calc R U . . .
H58B H 0.216895 0.538215 0.741283 0.043 Uiso 1 1 calc R U . . .
H58C H 0.085272 0.476333 0.742460 0.043 Uiso 1 1 calc R U . . .
C59 C 0.1491(4) 0.2824(4) 0.7483(2) 0.0321(11) Uani 1 1 d . . . . .
H59A H 0.063354 0.292380 0.751835 0.048 Uiso 1 1 calc R U . . .
H59B H 0.178605 0.236256 0.774971 0.048 Uiso 1 1 calc R U . . .
H59C H 0.154700 0.249906 0.707880 0.048 Uiso 1 1 calc R U . . .
C60 C 0.4559(4) 0.3002(3) 0.81663(18) 0.0227(9) Uani 1 1 d . . . . .
H60 H 0.546575 0.321886 0.825507 0.027 Uiso 1 1 calc R U . . .
C61 C 0.4403(4) 0.1796(3) 0.7985(2) 0.0311(11) Uani 1 1 d . . . . .
H61A H 0.479673 0.148302 0.830424 0.047 Uiso 1 1 calc R U . . .
H61B H 0.478586 0.159894 0.763370 0.047 Uiso 1 1 calc R U . . .
H61C H 0.352598 0.153482 0.790093 0.047 Uiso 1 1 calc R U . . .
C62 C 0.4067(4) 0.3309(4) 0.87434(19) 0.0307(10) Uani 1 1 d . . . . .
H62A H 0.319670 0.303434 0.869568 0.046 Uiso 1 1 calc R U . . .
H62B H 0.415785 0.408202 0.885564 0.046 Uiso 1 1 calc R U . . .
H62C H 0.453082 0.300886 0.904952 0.046 Uiso 1 1 calc R U . . .
C63 C 0.4007(4) 0.2903(3) 0.68322(18) 0.0236(9) Uani 1 1 d . . . . .
H63 H 0.363161 0.218427 0.686466 0.028 Uiso 1 1 calc R U . . .
C64 C 0.3247(4) 0.3172(4) 0.62906(19) 0.0315(11) Uani 1 1 d . . . . .
H64A H 0.355450 0.387837 0.623418 0.047 Uiso 1 1 calc R U . . .
H64B H 0.238344 0.315888 0.634744 0.047 Uiso 1 1 calc R U . . .
H64C H 0.331855 0.264931 0.594434 0.047 Uiso 1 1 calc R U . . .
C65 C 0.5292(4) 0.2747(4) 0.6708(2) 0.0309(10) Uani 1 1 d . . . . .
H65A H 0.525205 0.217734 0.636877 0.046 Uiso 1 1 calc R U . . .
H65B H 0.576959 0.255735 0.705031 0.046 Uiso 1 1 calc R U . . .
H65C H 0.568762 0.340364 0.662350 0.046 Uiso 1 1 calc R U . . .
C66 C 0.6694(5) 0.1210(4) 0.9260(2) 0.0427(13) Uani 1 1 d . . . . .
H66A H 0.747992 0.113487 0.948788 0.064 Uiso 1 1 calc R U . . .
H66B H 0.673676 0.190569 0.914334 0.064 Uiso 1 1 calc R U . . .
H66C H 0.652517 0.065513 0.890862 0.064 Uiso 1 1 calc R U . . .
C67 C 0.5677(5) 0.1108(4) 0.9629(2) 0.0345(11) Uani 1 1 d . . . . .
H67A H 0.584962 0.167953 0.997818 0.041 Uiso 1 1 calc R U . . .
H67B H 0.489337 0.121050 0.939907 0.041 Uiso 1 1 calc R U . . .
C68 C 0.5526(4) 0.0067(4) 0.9826(2) 0.0291(10) Uani 1 1 d . . . . .
H68A H 0.629872 -0.001961 1.006997 0.035 Uiso 1 1 calc R U . . .
H68B H 0.539315 -0.050464 0.947693 0.035 Uiso 1 1 calc R U . . .
C69 C 0.7385(13) 1.0124(9) 0.3859(5) 0.149(5) Uani 1 1 d . U . . .
H69A H 0.742770 1.085009 0.378504 0.224 Uiso 1 1 calc R U . . .
H69B H 0.676697 0.966851 0.356208 0.224 Uiso 1 1 calc R U . . .
H69C H 0.818778 0.986513 0.384101 0.224 Uiso 1 1 calc R U . . .
C70 C 0.7046(11) 1.0104(8) 0.4436(6) 0.138(4) Uani 1 1 d . . . . .
H70A H 0.722038 0.942109 0.454841 0.166 Uiso 1 1 calc R U . . .
H70B H 0.614914 1.013410 0.441178 0.166 Uiso 1 1 calc R U . . .
C71 C 0.7700(10) 1.0998(8) 0.4918(4) 0.108(3) Uani 1 1 d . . . . .
H71A H 0.859578 1.098343 0.492690 0.129 Uiso 1 1 calc R U . . .
H71B H 0.749912 1.167699 0.480841 0.129 Uiso 1 1 calc R U . . .
C72 C 0.7428(12) 1.0993(9) 0.5504(5) 0.136(4) Uani 1 1 d . . . . .
H72A H 0.770379 1.034334 0.562599 0.163 Uiso 1 1 calc R U . . .
H72B H 0.652396 1.093041 0.548548 0.163 Uiso 1 1 calc R U . . .
C73 C 0.7944(10) 1.1879(10) 0.5964(6) 0.141(4) Uani 1 1 d D U . . .
H73A H 0.752288 1.249705 0.588654 0.169 Uiso 1 1 calc R U . . .
H73B H 0.772362 1.171046 0.633699 0.169 Uiso 1 1 calc R U . . .
C74 C 0.9235(10) 1.2204(11) 0.6055(5) 0.151(5) Uani 1 1 d D . . . .
H74A H 0.968011 1.158073 0.605382 0.226 Uiso 1 1 calc R U . . .
H74B H 0.946582 1.268308 0.643338 0.226 Uiso 1 1 calc R U . . .
H74C H 0.944444 1.257006 0.574073 0.226 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 1.907(3) . ?
Ge1 C42 2.004(4) . ?
Ge1 Mg1 2.7006(15) . ?
Ge1 H1 1.40(4) . ?
Si1 N3 1.749(3) . ?
Si1 C57 1.901(4) . ?
Si1 C63 1.903(4) . ?
Si1 C60 1.911(4) . ?
Mg1 N2 2.051(4) . ?
Mg1 N1 2.053(4) . ?
Mg1 C52 2.715(5) . ?
Mg1 C53 2.819(5) . ?
Mg1 C51 2.844(4) . ?
Mg1 C10 2.854(4) . ?
Mg1 C13 2.869(4) . ?
N1 C10 1.331(5) . ?
N1 C1 1.436(6) . ?
C1 C6 1.394(6) . ?
C1 C2 1.406(6) . ?
N2 C13 1.327(5) . ?
N2 C15 1.445(5) . ?
C2 C3 1.385(7) . ?
C2 C8 1.493(6) . ?
N3 C24 1.438(5) . ?
C3 C4 1.378(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(7) . ?
C4 C9 1.507(6) . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.502(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.389(6) . ?
C10 C11 1.524(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.407(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.497(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.394(6) . ?
C15 C16 1.402(6) . ?
C16 C17 1.386(6) . ?
C16 C22 1.499(7) . ?
C17 C18 1.373(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(7) . ?
C18 C23 1.512(7) . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.498(6) . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.406(6) . ?
C24 C29 1.416(6) . ?
C25 C26 1.389(6) . ?
C25 C30 1.528(6) . ?
C26 C27 1.386(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(6) . ?
C27 C56 1.503(6) . ?
C28 C29 1.387(6) . ?
C28 H28 0.9500 . ?
C29 C43 1.528(6) . ?
C30 C31 1.526(6) . ?
C30 C37 1.535(6) . ?
C30 H30 1.0000 . ?
C31 C36 1.388(6) . ?
C31 C32 1.392(6) . ?
C32 C33 1.386(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.392(6) . ?
C37 C38 1.399(6) . ?
C38 C39 1.377(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.368(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(6) . ?
C41 H41 0.9500 . ?
C43 C50 1.520(6) . ?
C43 C44 1.528(6) . ?
C43 H43 1.0000 . ?
C44 C49 1.383(6) . ?
C44 C45 1.395(6) . ?
C45 C46 1.384(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.381(6) . ?
C50 C55 1.393(6) . ?
C51 C52 1.401(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.527(6) . ?
C57 C59 1.546(6) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C62 1.526(6) . ?
C60 C61 1.530(6) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.511(6) . ?
C63 C64 1.535(6) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.515(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.495(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C68 1.517(9) 2_657 ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.451(15) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.525(14) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.443(13) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.448(14) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.428(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 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
N3 Ge1 C42 105.88(16) . . ?
N3 Ge1 Mg1 120.91(10) . . ?
C42 Ge1 Mg1 107.61(12) . . ?
N3 Ge1 H1 100.6(18) . . ?
C42 Ge1 H1 103(2) . . ?
Mg1 Ge1 H1 117.2(19) . . ?
N3 Si1 C57 115.09(17) . . ?
N3 Si1 C63 113.15(18) . . ?
C57 Si1 C63 107.81(19) . . ?
N3 Si1 C60 105.56(17) . . ?
C57 Si1 C60 107.01(19) . . ?
C63 Si1 C60 107.80(19) . . ?
N2 Mg1 N1 92.14(15) . . ?
N2 Mg1 Ge1 117.62(12) . . ?
N1 Mg1 Ge1 113.82(11) . . ?
N2 Mg1 C52 84.51(15) . . ?
N1 Mg1 C52 111.73(15) . . ?
Ge1 Mg1 C52 127.65(11) . . ?
N2 Mg1 C53 99.52(15) . . ?
N1 Mg1 C53 86.51(15) . . ?
Ge1 Mg1 C53 135.55(11) . . ?
C52 Mg1 C53 28.91(15) . . ?
N2 Mg1 C51 97.29(14) . . ?
N1 Mg1 C51 136.84(15) . . ?
Ge1 Mg1 C51 98.67(10) . . ?
C52 Mg1 C51 29.07(13) . . ?
C53 Mg1 C51 50.43(13) . . ?
N2 Mg1 C10 74.28(13) . . ?
N1 Mg1 C10 25.37(14) . . ?
Ge1 Mg1 C10 106.04(10) . . ?
C52 Mg1 C10 126.02(14) . . ?
C53 Mg1 C10 106.93(14) . . ?
C51 Mg1 C10 155.06(14) . . ?
N2 Mg1 C13 24.86(13) . . ?
N1 Mg1 C13 74.46(14) . . ?
Ge1 Mg1 C13 108.67(10) . . ?
C52 Mg1 C13 107.14(14) . . ?
C53 Mg1 C13 114.92(14) . . ?
C51 Mg1 C13 122.14(13) . . ?
C10 Mg1 C13 52.41(13) . . ?
C10 N1 C1 118.8(4) . . ?
C10 N1 Mg1 113.3(3) . . ?
C1 N1 Mg1 127.6(3) . . ?
C6 C1 C2 119.6(4) . . ?
C6 C1 N1 120.1(4) . . ?
C2 C1 N1 120.2(4) . . ?
C13 N2 C15 118.9(3) . . ?
C13 N2 Mg1 114.6(3) . . ?
C15 N2 Mg1 126.2(3) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 C8 120.1(4) . . ?
C1 C2 C8 121.5(4) . . ?
C24 N3 Si1 122.4(3) . . ?
C24 N3 Ge1 108.2(2) . . ?
Si1 N3 Ge1 127.22(18) . . ?
C4 C3 C2 123.5(4) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 116.8(4) . . ?
C3 C4 C9 122.7(4) . . ?
C5 C4 C9 120.5(4) . . ?
C4 C5 C6 122.4(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C7 120.0(4) . . ?
C1 C6 C7 120.6(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C12 124.4(4) . . ?
N1 C10 C11 119.0(4) . . ?
C12 C10 C11 116.6(4) . . ?
N1 C10 Mg1 41.4(2) . . ?
C12 C10 Mg1 85.6(3) . . ?
C11 C10 Mg1 154.1(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C13 129.4(4) . . ?
C10 C12 H12 115.3 . . ?
C13 C12 H12 115.3 . . ?
N2 C13 C12 123.1(4) . . ?
N2 C13 C14 119.6(4) . . ?
C12 C13 C14 117.3(4) . . ?
N2 C13 Mg1 40.55(19) . . ?
C12 C13 Mg1 84.7(2) . . ?
C14 C13 Mg1 154.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 120.2(4) . . ?
C20 C15 N2 120.3(4) . . ?
C16 C15 N2 119.2(4) . . ?
C17 C16 C15 118.2(4) . . ?
C17 C16 C22 119.9(4) . . ?
C15 C16 C22 121.9(4) . . ?
C18 C17 C16 123.0(4) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C17 C18 C19 117.7(4) . . ?
C17 C18 C23 121.9(4) . . ?
C19 C18 C23 120.3(5) . . ?
C18 C19 C20 121.7(4) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 119.1(4) . . ?
C19 C20 C21 120.2(4) . . ?
C15 C20 C21 120.7(4) . . ?
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 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 117.9(4) . . ?
C25 C24 N3 120.3(4) . . ?
C29 C24 N3 121.6(4) . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 C30 119.6(4) . . ?
C24 C25 C30 119.3(4) . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 117.7(4) . . ?
C26 C27 C56 121.0(4) . . ?
C28 C27 C56 121.3(4) . . ?
C29 C28 C27 122.7(4) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C24 119.4(4) . . ?
C28 C29 C43 120.9(4) . . ?
C24 C29 C43 119.7(4) . . ?
C31 C30 C25 116.5(3) . . ?
C31 C30 C37 115.0(3) . . ?
C25 C30 C37 108.3(3) . . ?
C31 C30 H30 105.3 . . ?
C25 C30 H30 105.3 . . ?
C37 C30 H30 105.3 . . ?
C36 C31 C32 116.7(4) . . ?
C36 C31 C30 123.9(4) . . ?
C32 C31 C30 119.3(4) . . ?
C33 C32 C31 121.3(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 118.5(4) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 121.7(4) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C42 C37 C38 119.3(4) . . ?
C42 C37 C30 119.3(4) . . ?
C38 C37 C30 121.4(4) . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 121.3(4) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C41 118.4(4) . . ?
C37 C42 Ge1 127.3(3) . . ?
C41 C42 Ge1 113.3(3) . . ?
C50 C43 C29 112.6(3) . . ?
C50 C43 C44 109.8(3) . . ?
C29 C43 C44 114.0(3) . . ?
C50 C43 H43 106.6 . . ?
C29 C43 H43 106.6 . . ?
C44 C43 H43 106.6 . . ?
C49 C44 C45 118.0(4) . . ?
C49 C44 C43 120.4(4) . . ?
C45 C44 C43 121.6(4) . . ?
C46 C45 C44 121.2(4) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C47 C46 C45 119.7(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.4(4) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C49 119.7(4) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C44 C49 C48 121.0(4) . . ?
C44 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C51 C50 C55 118.0(4) . . ?
C51 C50 C43 122.4(4) . . ?
C55 C50 C43 119.4(4) . . ?
C50 C51 C52 120.7(4) . . ?
C50 C51 Mg1 86.9(3) . . ?
C52 C51 Mg1 70.4(2) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
Mg1 C51 H51 113.3 . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 Mg1 79.7(3) . . ?
C51 C52 Mg1 80.6(3) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
Mg1 C52 H52 110.0 . . ?
C54 C53 C52 119.9(4) . . ?
C54 C53 Mg1 86.4(3) . . ?
C52 C53 Mg1 71.4(3) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
Mg1 C53 H53 112.4 . . ?
C53 C54 C55 119.7(5) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C50 121.7(4) . . ?
C54 C55 H55 119.1 . . ?
C50 C55 H55 119.1 . . ?
C27 C56 H56A 109.5 . . ?
C27 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C27 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C59 109.0(4) . . ?
C58 C57 Si1 117.6(3) . . ?
C59 C57 Si1 111.1(3) . . ?
C58 C57 H57 106.1 . . ?
C59 C57 H57 106.1 . . ?
Si1 C57 H57 106.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C60 C61 109.6(4) . . ?
C62 C60 Si1 113.6(3) . . ?
C61 C60 Si1 115.4(3) . . ?
C62 C60 H60 105.8 . . ?
C61 C60 H60 105.8 . . ?
Si1 C60 H60 105.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C64 109.6(4) . . ?
C65 C63 Si1 113.7(3) . . ?
C64 C63 Si1 118.0(3) . . ?
C65 C63 H63 104.7 . . ?
C64 C63 H63 104.7 . . ?
Si1 C63 H63 104.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C66 113.9(4) . . ?
C68 C67 H67A 108.8 . . ?
C66 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C66 C67 H67B 108.8 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 C68 114.6(5) . 2_657 ?
C67 C68 H68A 108.6 . . ?
C68 C68 H68A 108.6 2_657 . ?
C67 C68 H68B 108.6 . . ?
C68 C68 H68B 108.6 2_657 . ?
H68A C68 H68B 107.6 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C69 C70 C71 115.1(9) . . ?
C69 C70 H70A 108.5 . . ?
C71 C70 H70A 108.5 . . ?
C69 C70 H70B 108.5 . . ?
C71 C70 H70B 108.5 . . ?
H70A C70 H70B 107.5 . . ?
C72 C71 C70 117.2(10) . . ?
C72 C71 H71A 108.0 . . ?
C70 C71 H71A 108.0 . . ?
C72 C71 H71B 108.0 . . ?
C70 C71 H71B 108.0 . . ?
H71A C71 H71B 107.2 . . ?
C71 C72 C73 118.8(10) . . ?
C71 C72 H72A 107.6 . . ?
C73 C72 H72A 107.6 . . ?
C71 C72 H72B 107.6 . . ?
C73 C72 H72B 107.6 . . ?
H72A C72 H72B 107.1 . . ?
C74 C73 C72 119.5(11) . . ?
C74 C73 H73A 107.4 . . ?
C72 C73 H73A 107.4 . . ?
C74 C73 H73B 107.4 . . ?
C72 C73 H73B 107.4 . . ?
H73A C73 H73B 107.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

_refine_diff_density_max         1.631
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_Cj1320
_database_code_depnum_ccdc_archive 'CCDC 1890179'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C103 H120 N2 Si2 Zn2'
_chemical_formula_weight         1572.92

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'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   14.8102(4)
_cell_length_b                   18.9756(4)
_cell_length_c                   31.5018(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.531(2)
_cell_angle_gamma                90
_cell_volume                     8755.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13770
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             3360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.623
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8401
_exptl_absorpt_correction_T_max  0.8803
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33281
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.975
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13774
_reflns_number_gt                11501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+7.3122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.464(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13774
_refine_ls_number_parameters     999
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.01194(3) 0.73203(3) 0.71875(2) 0.01591(15) Uani 1 1 d . . . . .
Si1 Si 0.13868(10) 0.82319(8) 0.67355(5) 0.0186(3) Uani 1 1 d . . . . .
N1 N 0.0397(3) 0.7715(2) 0.66819(13) 0.0154(10) Uani 1 1 d . . . . .
C1 C -0.0142(3) 0.7600(3) 0.62765(15) 0.0156(12) Uani 1 1 d . . . . .
Zn2 Zn -0.05000(4) 0.79686(3) 0.85604(2) 0.01838(15) Uani 1 1 d . . . . .
Si2 Si -0.09427(11) 0.72890(9) 0.94075(5) 0.0202(4) Uani 1 1 d . . . . .
N2 N -0.0782(3) 0.8046(2) 0.91156(13) 0.0166(10) Uani 1 1 d . . . . .
C2 C 0.0025(3) 0.7004(3) 0.60222(16) 0.0163(12) Uani 1 1 d . . . . .
C3 C -0.0461(3) 0.6933(3) 0.56140(16) 0.0183(12) Uani 1 1 d . . . . .
H3 H -0.032709 0.654270 0.544493 0.022 Uiso 1 1 calc R U . . .
C4 C -0.1128(4) 0.7397(3) 0.54402(16) 0.0198(12) Uani 1 1 d . . . . .
C5 C -0.1344(4) 0.7943(3) 0.56986(16) 0.0197(12) Uani 1 1 d . . . . .
H5 H -0.182972 0.825288 0.559281 0.024 Uiso 1 1 calc R U . . .
C6 C -0.0868(4) 0.8051(3) 0.61120(17) 0.0199(12) Uani 1 1 d . . . . .
C7 C -0.1252(4) 0.8610(3) 0.63844(17) 0.0203(13) Uani 1 1 d . . . . .
H7 H -0.092944 0.854258 0.668364 0.024 Uiso 1 1 calc R U . . .
C8 C -0.1071(4) 0.9376(3) 0.62661(16) 0.0217(13) Uani 1 1 d . . . . .
C9 C -0.0669(4) 0.9565(3) 0.59077(18) 0.0279(14) Uani 1 1 d . . . . .
H9 H -0.054702 0.921091 0.571030 0.033 Uiso 1 1 calc R U . . .
C10 C -0.0444(5) 1.0260(3) 0.5836(2) 0.0417(18) Uani 1 1 d . . . . .
H10 H -0.016803 1.037653 0.559120 0.050 Uiso 1 1 calc R U . . .
C11 C -0.0617(5) 1.0780(4) 0.6113(2) 0.0469(19) Uani 1 1 d . . . . .
H11 H -0.045325 1.125435 0.606654 0.056 Uiso 1 1 calc R U . . .
C12 C -0.1030(5) 1.0603(3) 0.6458(2) 0.0434(18) Uani 1 1 d . . . . .
H12 H -0.116512 1.096221 0.664959 0.052 Uiso 1 1 calc R U . . .
C13 C -0.1252(4) 0.9914(3) 0.6534(2) 0.0307(15) Uani 1 1 d . . . . .
H13 H -0.153838 0.980813 0.677728 0.037 Uiso 1 1 calc R U . . .
C14 C -0.2254(4) 0.8451(3) 0.64008(15) 0.0194(13) Uani 1 1 d . . . . .
C15 C -0.2967(4) 0.8896(3) 0.62523(17) 0.0237(13) Uani 1 1 d . . . . .
H15 H -0.284340 0.933965 0.613380 0.028 Uiso 1 1 calc R U . . .
C16 C -0.3867(4) 0.8702(3) 0.62741(18) 0.0315(15) Uani 1 1 d . . . . .
H16 H -0.434930 0.902037 0.617780 0.038 Uiso 1 1 calc R U . . .
C17 C -0.4063(4) 0.8056(3) 0.64332(18) 0.0305(15) Uani 1 1 d . . . . .
H17 H -0.467819 0.792938 0.644875 0.037 Uiso 1 1 calc R U . . .
C18 C -0.3364(4) 0.7590(3) 0.65707(17) 0.0307(15) Uani 1 1 d . . . . .
H18 H -0.349376 0.713664 0.667494 0.037 Uiso 1 1 calc R U . . .
C19 C -0.2465(4) 0.7793(3) 0.65545(17) 0.0248(14) Uani 1 1 d . . . . .
H19 H -0.198326 0.747432 0.665104 0.030 Uiso 1 1 calc R U . . .
C20 C 0.0679(4) 0.6429(3) 0.62164(16) 0.0189(12) Uani 1 1 d . . . . .
H20 H 0.123878 0.666542 0.636885 0.023 Uiso 1 1 calc R U . . .
C21 C 0.0278(4) 0.5977(3) 0.65446(16) 0.0174(12) Uani 1 1 d . . . . .
C22 C -0.0613(3) 0.6062(3) 0.66347(17) 0.0187(13) Uani 1 1 d . . . . .
H22 H -0.097808 0.643873 0.650652 0.022 Uiso 1 1 calc R U . . .
C23 C -0.0972(4) 0.5600(3) 0.69099(17) 0.0235(13) Uani 1 1 d . . . . .
H23 H -0.157392 0.566871 0.697170 0.028 Uiso 1 1 calc R U . . .
C24 C -0.0459(4) 0.5044(3) 0.70929(18) 0.0270(14) Uani 1 1 d . . . . .
H24 H -0.071051 0.472152 0.727413 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0427(4) 0.4959(3) 0.70106(18) 0.0313(15) Uani 1 1 d . . . . .
H25 H 0.078651 0.457796 0.713707 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0789(4) 0.5426(3) 0.67455(17) 0.0228(13) Uani 1 1 d . . . . .
H26 H 0.140386 0.536848 0.669919 0.027 Uiso 1 1 calc R U . . .
C27 C 0.0975(4) 0.5945(3) 0.58755(16) 0.0180(12) Uani 1 1 d . . . . .
C28 C 0.0417(4) 0.5396(3) 0.56998(17) 0.0227(13) Uani 1 1 d . . . . .
H28 H -0.015047 0.531294 0.579730 0.027 Uiso 1 1 calc R U . . .
C29 C 0.0685(4) 0.4969(3) 0.53829(18) 0.0309(15) Uani 1 1 d . . . . .
H29 H 0.029274 0.460298 0.526045 0.037 Uiso 1 1 calc R U . . .
C30 C 0.1510(4) 0.5070(3) 0.52452(18) 0.0297(15) Uani 1 1 d . . . . .
H30 H 0.168522 0.477802 0.502644 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2076(4) 0.5588(3) 0.54220(19) 0.0314(16) Uani 1 1 d . . . . .
H31 H 0.265370 0.564995 0.532994 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1820(4) 0.6035(3) 0.57393(18) 0.0263(14) Uani 1 1 d . . . . .
H32 H 0.222095 0.639716 0.586020 0.032 Uiso 1 1 calc R U . . .
C33 C -0.1637(4) 0.7290(3) 0.49928(17) 0.0252(13) Uani 1 1 d . . . . .
H33A H -0.182586 0.679564 0.495629 0.038 Uiso 1 1 calc R U . . .
H33B H -0.123759 0.740966 0.478175 0.038 Uiso 1 1 calc R U . . .
H33C H -0.217796 0.759344 0.494998 0.038 Uiso 1 1 calc R U . . .
C34 C 0.1980(4) 0.8118(3) 0.62479(19) 0.0297(15) Uani 1 1 d . . . . .
H34 H 0.194679 0.760381 0.617724 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1508(4) 0.8501(4) 0.58481(18) 0.0366(17) Uani 1 1 d . . . . .
H35A H 0.183362 0.840173 0.560551 0.055 Uiso 1 1 calc R U . . .
H35B H 0.151365 0.900958 0.590238 0.055 Uiso 1 1 calc R U . . .
H35C H 0.087599 0.833698 0.578021 0.055 Uiso 1 1 calc R U . . .
C36 C 0.3009(4) 0.8311(4) 0.6322(2) 0.0453(19) Uani 1 1 d . . . . .
H36A H 0.308008 0.881027 0.639950 0.068 Uiso 1 1 calc R U . . .
H36B H 0.326885 0.822361 0.605841 0.068 Uiso 1 1 calc R U . . .
H36C H 0.332733 0.802147 0.655494 0.068 Uiso 1 1 calc R U . . .
C37 C 0.1093(4) 0.9185(3) 0.68094(16) 0.0194(13) Uani 1 1 d . . . . .
H37 H 0.058637 0.929188 0.657103 0.023 Uiso 1 1 calc R U . . .
C38 C 0.0685(4) 0.9304(3) 0.72232(16) 0.0251(14) Uani 1 1 d . . . . .
H38A H 0.046543 0.979059 0.723078 0.038 Uiso 1 1 calc R U . . .
H38B H 0.115403 0.921950 0.747178 0.038 Uiso 1 1 calc R U . . .
H38C H 0.017430 0.897847 0.723168 0.038 Uiso 1 1 calc R U . . .
C39 C 0.1830(4) 0.9739(3) 0.67690(19) 0.0331(16) Uani 1 1 d . . . . .
H39A H 0.231204 0.970548 0.701740 0.050 Uiso 1 1 calc R U . . .
H39B H 0.155734 1.021013 0.675850 0.050 Uiso 1 1 calc R U . . .
H39C H 0.209100 0.965390 0.650545 0.050 Uiso 1 1 calc R U . . .
C40 C 0.2092(3) 0.7878(3) 0.72473(17) 0.0212(13) Uani 1 1 d . . . . .
H40 H 0.166372 0.785649 0.746417 0.025 Uiso 1 1 calc R U . . .
C41 C 0.2421(4) 0.7120(3) 0.7202(2) 0.0303(15) Uani 1 1 d . . . . .
H41A H 0.269085 0.694148 0.748429 0.045 Uiso 1 1 calc R U . . .
H41B H 0.287988 0.711180 0.700775 0.045 Uiso 1 1 calc R U . . .
H41C H 0.190209 0.682309 0.708503 0.045 Uiso 1 1 calc R U . . .
C42 C 0.2893(4) 0.8352(3) 0.74492(19) 0.0329(15) Uani 1 1 d . . . . .
H42A H 0.337296 0.834863 0.726611 0.049 Uiso 1 1 calc R U . . .
H42B H 0.313917 0.817207 0.773453 0.049 Uiso 1 1 calc R U . . .
H42C H 0.267250 0.883475 0.747470 0.049 Uiso 1 1 calc R U . . .
C43 C -0.0059(4) 0.7160(3) 0.77963(17) 0.0165(13) Uani 1 1 d . . . . .
C44 C -0.0897(4) 0.6689(3) 0.77953(16) 0.0178(12) Uani 1 1 d . . . . .
C45 C -0.1739(4) 0.6915(3) 0.75832(17) 0.0226(13) Uani 1 1 d . . . . .
H45 H -0.177585 0.735664 0.743944 0.027 Uiso 1 1 calc R U . . .
C46 C -0.2520(4) 0.6519(3) 0.75750(18) 0.0261(14) Uani 1 1 d . . . . .
H46 H -0.308318 0.669146 0.742778 0.031 Uiso 1 1 calc R U . . .
C47 C -0.2493(4) 0.5875(3) 0.77785(17) 0.0248(14) Uani 1 1 d . . . . .
H47 H -0.302848 0.559594 0.776904 0.030 Uiso 1 1 calc R U . . .
C48 C -0.1667(4) 0.5644(3) 0.79969(18) 0.0256(14) Uani 1 1 d . . . . .
H48 H -0.163122 0.519903 0.813629 0.031 Uiso 1 1 calc R U . . .
C49 C -0.0890(4) 0.6056(3) 0.80142(17) 0.0230(13) Uani 1 1 d . . . . .
H49 H -0.033893 0.590055 0.818071 0.028 Uiso 1 1 calc R U . . .
C50 C 0.0820(4) 0.6813(3) 0.79997(17) 0.0171(12) Uani 1 1 d . . . . .
C51 C 0.1078(4) 0.6158(3) 0.78530(18) 0.0223(14) Uani 1 1 d . . . . .
H51 H 0.070469 0.594591 0.761595 0.027 Uiso 1 1 calc R U . . .
C52 C 0.1843(4) 0.5814(3) 0.8037(2) 0.0316(15) Uani 1 1 d . . . . .
H52 H 0.198970 0.536457 0.793264 0.038 Uiso 1 1 calc R U . . .
C53 C 0.2410(4) 0.6120(4) 0.8378(2) 0.0371(17) Uani 1 1 d . . . . .
H53 H 0.293701 0.587830 0.851304 0.044 Uiso 1 1 calc R U . . .
C54 C 0.2199(4) 0.6775(4) 0.8518(2) 0.0353(16) Uani 1 1 d . . . . .
H54 H 0.259652 0.699548 0.874354 0.042 Uiso 1 1 calc R U . . .
C55 C 0.1408(4) 0.7122(3) 0.83320(17) 0.0228(14) Uani 1 1 d . . . . .
H55 H 0.127000 0.757496 0.843383 0.027 Uiso 1 1 calc R U . . .
C56 C -0.0226(4) 0.7893(3) 0.79739(17) 0.0177(13) Uani 1 1 d . . . . .
H56A H -0.073827 0.810972 0.778040 0.021 Uiso 1 1 calc R U . . .
H56B H 0.032307 0.818191 0.795501 0.021 Uiso 1 1 calc R U . . .
C57 C -0.0940(3) 0.8734(3) 0.92696(15) 0.0148(12) Uani 1 1 d . . . . .
C58 C -0.1804(4) 0.9064(3) 0.91711(16) 0.0166(12) Uani 1 1 d . . . . .
C59 C -0.1946(4) 0.9729(3) 0.93271(16) 0.0190(12) Uani 1 1 d . . . . .
H59 H -0.253352 0.993624 0.925889 0.023 Uiso 1 1 calc R U . . .
C60 C -0.1266(4) 1.0104(3) 0.95790(16) 0.0186(12) Uani 1 1 d . . . . .
C61 C -0.0410(4) 0.9787(3) 0.96601(15) 0.0185(12) Uani 1 1 d . . . . .
H61 H 0.007339 1.003719 0.982640 0.022 Uiso 1 1 calc R U . . .
C62 C -0.0232(3) 0.9123(3) 0.95097(16) 0.0170(12) Uani 1 1 d . . . . .
C63 C 0.0745(3) 0.8840(3) 0.95537(16) 0.0156(12) Uani 1 1 d . . . . .
H63 H 0.070017 0.831602 0.957851 0.019 Uiso 1 1 calc R U . . .
C64 C 0.1154(3) 0.8987(3) 0.91409(16) 0.0171(12) Uani 1 1 d . . . . .
C65 C 0.0786(4) 0.9472(3) 0.88381(18) 0.0276(15) Uani 1 1 d . . . . .
H65 H 0.025872 0.973357 0.887961 0.033 Uiso 1 1 calc R U . . .
C66 C 0.1190(4) 0.9577(3) 0.84718(18) 0.0320(15) Uani 1 1 d . . . . .
H66 H 0.092529 0.990524 0.826134 0.038 Uiso 1 1 calc R U . . .
C67 C 0.1960(4) 0.9218(3) 0.84082(17) 0.0266(14) Uani 1 1 d . . . . .
H67 H 0.223203 0.930091 0.815791 0.032 Uiso 1 1 calc R U . . .
C68 C 0.2335(4) 0.8739(3) 0.87089(18) 0.0250(14) Uani 1 1 d . . . . .
H68 H 0.287097 0.848894 0.866753 0.030 Uiso 1 1 calc R U . . .
C69 C 0.1938(4) 0.8618(3) 0.90711(17) 0.0205(13) Uani 1 1 d . . . . .
H69 H 0.219906 0.828038 0.927598 0.025 Uiso 1 1 calc R U . . .
C70 C 0.1376(3) 0.9089(3) 0.99506(16) 0.0173(12) Uani 1 1 d . . . . .
C71 C 0.1441(4) 0.8711(4) 1.03259(18) 0.0332(16) Uani 1 1 d . . . . .
H71 H 0.107532 0.830150 1.033581 0.040 Uiso 1 1 calc R U . . .
C72 C 0.2032(4) 0.8913(4) 1.06935(19) 0.0389(17) Uani 1 1 d . . . . .
H72 H 0.205551 0.864754 1.095046 0.047 Uiso 1 1 calc R U . . .
C73 C 0.2576(4) 0.9494(3) 1.06839(18) 0.0283(14) Uani 1 1 d . . . . .
H73 H 0.298242 0.963446 1.093139 0.034 Uiso 1 1 calc R U . . .
C74 C 0.2520(5) 0.9870(4) 1.0307(2) 0.0399(18) Uani 1 1 d . . . . .
H74 H 0.289785 1.027208 1.029445 0.048 Uiso 1 1 calc R U . . .
C75 C 0.1929(4) 0.9673(3) 0.99509(18) 0.0336(16) Uani 1 1 d . . . . .
H75 H 0.189965 0.994663 0.969667 0.040 Uiso 1 1 calc R U . . .
C76 C -0.2551(3) 0.8706(3) 0.88567(16) 0.0196(13) Uani 1 1 d . . . . .
H76 H -0.245520 0.818922 0.890607 0.023 Uiso 1 1 calc R U . . .
C77 C -0.3519(4) 0.8853(3) 0.89545(17) 0.0217(13) Uani 1 1 d . . . . .
C78 C -0.3731(4) 0.8627(3) 0.93429(19) 0.0297(15) Uani 1 1 d . . . . .
H78 H -0.327277 0.840379 0.954104 0.036 Uiso 1 1 calc R U . . .
C79 C -0.4594(4) 0.8716(4) 0.9451(2) 0.0379(17) Uani 1 1 d . . . . .
H79 H -0.472368 0.855871 0.972219 0.045 Uiso 1 1 calc R U . . .
C80 C -0.5256(4) 0.9029(4) 0.9171(2) 0.0410(18) Uani 1 1 d . . . . .
H80 H -0.585133 0.908803 0.924344 0.049 Uiso 1 1 calc R U . . .
C81 C -0.5064(4) 0.9259(4) 0.8783(2) 0.0440(19) Uani 1 1 d . . . . .
H81 H -0.552796 0.947643 0.858565 0.053 Uiso 1 1 calc R U . . .
C82 C -0.4191(4) 0.9175(3) 0.8676(2) 0.0338(15) Uani 1 1 d . . . . .
H82 H -0.406057 0.934280 0.840707 0.041 Uiso 1 1 calc R U . . .
C83 C -0.2427(4) 0.8826(3) 0.83920(17) 0.0221(13) Uani 1 1 d . . . . .
C84 C -0.2958(4) 0.8450(3) 0.80717(19) 0.0335(16) Uani 1 1 d . . . . .
H84 H -0.338119 0.811428 0.814782 0.040 Uiso 1 1 calc R U . . .
C85 C -0.2887(5) 0.8552(4) 0.76410(19) 0.0361(17) Uani 1 1 d . . . . .
H85 H -0.327585 0.830093 0.742560 0.043 Uiso 1 1 calc R U . . .
C86 C -0.2255(5) 0.9015(4) 0.7529(2) 0.0409(18) Uani 1 1 d . . . . .
H86 H -0.219806 0.908151 0.723495 0.049 Uiso 1 1 calc R U . . .
C87 C -0.1703(4) 0.9384(3) 0.78408(19) 0.0330(16) Uani 1 1 d . . . . .
H87 H -0.126149 0.970363 0.776261 0.040 Uiso 1 1 calc R U . . .
C88 C -0.1788(4) 0.9292(3) 0.82709(17) 0.0251(14) Uani 1 1 d . . . . .
H88 H -0.140449 0.954991 0.848455 0.030 Uiso 1 1 calc R U . . .
C89 C -0.1449(4) 1.0817(3) 0.97531(19) 0.0291(14) Uani 1 1 d . . . . .
H89A H -0.174203 1.076190 1.001049 0.044 Uiso 1 1 calc R U . . .
H89B H -0.185406 1.108216 0.953562 0.044 Uiso 1 1 calc R U . . .
H89C H -0.087221 1.107190 0.982691 0.044 Uiso 1 1 calc R U . . .
C90 C -0.0100(5) 0.6641(3) 0.9235(2) 0.0434(18) Uani 1 1 d . . . . .
H90 H -0.013230 0.671989 0.891956 0.052 Uiso 1 1 calc R U . . .
C91 C 0.0891(5) 0.6822(4) 0.9423(2) 0.047(2) Uani 1 1 d . . . . .
H91A H 0.129954 0.645212 0.934620 0.071 Uiso 1 1 calc R U . . .
H91B H 0.094599 0.685461 0.973660 0.071 Uiso 1 1 calc R U . . .
H91C H 0.106028 0.727417 0.930710 0.071 Uiso 1 1 calc R U . . .
C92 C -0.0303(6) 0.5864(4) 0.9278(3) 0.063(2) Uani 1 1 d . . . . .
H92A H -0.030243 0.574746 0.958074 0.094 Uiso 1 1 calc R U . . .
H92B H 0.016598 0.558494 0.916500 0.094 Uiso 1 1 calc R U . . .
H92C H -0.090275 0.575589 0.911443 0.094 Uiso 1 1 calc R U . . .
C93 C -0.2153(4) 0.6931(3) 0.92570(18) 0.0310(15) Uani 1 1 d . . . . .
H93 H -0.257047 0.732783 0.930538 0.037 Uiso 1 1 calc R U . . .
C94 C -0.2368(4) 0.6753(3) 0.87792(18) 0.0318(15) Uani 1 1 d . . . . .
H94A H -0.302643 0.667677 0.870138 0.048 Uiso 1 1 calc R U . . .
H94B H -0.203934 0.632484 0.872006 0.048 Uiso 1 1 calc R U . . .
H94C H -0.217703 0.714473 0.861010 0.048 Uiso 1 1 calc R U . . .
C95 C -0.2411(5) 0.6323(4) 0.9530(2) 0.058(2) Uani 1 1 d . . . . .
H95A H -0.200234 0.592322 0.950536 0.087 Uiso 1 1 calc R U . . .
H95B H -0.304268 0.618099 0.942925 0.087 Uiso 1 1 calc R U . . .
H95C H -0.235340 0.647210 0.983034 0.087 Uiso 1 1 calc R U . . .
C96 C -0.0749(4) 0.7515(3) 1.00035(17) 0.0274(15) Uani 1 1 d . . . . .
H96 H -0.022364 0.785164 1.004781 0.033 Uiso 1 1 calc R U . . .
C97 C -0.0471(5) 0.6881(4) 1.0300(2) 0.0445(18) Uani 1 1 d . . . . .
H97A H -0.098556 0.655275 1.028675 0.067 Uiso 1 1 calc R U . . .
H97B H -0.030165 0.704668 1.059608 0.067 Uiso 1 1 calc R U . . .
H97C H 0.005087 0.663980 1.020697 0.067 Uiso 1 1 calc R U . . .
C98 C -0.1546(4) 0.7894(3) 1.01448(18) 0.0329(15) Uani 1 1 d . . . . .
H98A H -0.141170 0.799353 1.045293 0.049 Uiso 1 1 calc R U . . .
H98B H -0.209149 0.759661 1.008769 0.049 Uiso 1 1 calc R U . . .
H98C H -0.165259 0.833699 0.998587 0.049 Uiso 1 1 calc R U . . .
C99 C 0.4907(7) 0.6759(6) 0.9032(3) 0.107(4) Uani 1 1 d D . . . .
H99A H 0.542743 0.643930 0.910391 0.161 Uiso 1 1 calc R U . . .
H99B H 0.433824 0.648728 0.899972 0.161 Uiso 1 1 calc R U . . .
H99C H 0.490554 0.710694 0.926106 0.161 Uiso 1 1 calc R U . . .
C100 C 0.4983(9) 0.7119(6) 0.8629(4) 0.138(5) Uani 1 1 d D U . . .
H10H H 0.557438 0.737037 0.865461 0.165 Uiso 1 1 calc R U . . .
H10I H 0.448757 0.747152 0.856776 0.165 Uiso 1 1 calc R U . . .
C101 C 0.4919(6) 0.6607(6) 0.8277(3) 0.095(3) Uani 1 1 d D U . . .
H10A H 0.539115 0.623975 0.835259 0.114 Uiso 1 1 calc R U . . .
H10B H 0.431538 0.637290 0.824894 0.114 Uiso 1 1 calc R U . . .
C102 C 0.5035(7) 0.6914(7) 0.7863(4) 0.115(4) Uani 1 1 d D U . . .
H10C H 0.461346 0.732120 0.781767 0.138 Uiso 1 1 calc R U . . .
H10D H 0.566143 0.710958 0.789701 0.138 Uiso 1 1 calc R U . . .
C103 C 0.4913(7) 0.6524(8) 0.7471(4) 0.144(5) Uani 1 1 d D U . . .
H10E H 0.432261 0.628182 0.743731 0.215 Uiso 1 1 calc R U . . .
H10F H 0.540398 0.617595 0.747762 0.215 Uiso 1 1 calc R U . . .
H10G H 0.492985 0.684657 0.722938 0.215 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
Zn1 N1 1.860(4) . ?
Zn1 C43 1.998(5) . ?
Si1 N1 1.751(4) . ?
Si1 C37 1.883(6) . ?
Si1 C34 1.892(6) . ?
Si1 C40 1.909(6) . ?
N1 C1 1.418(6) . ?
C1 C6 1.411(7) . ?
C1 C2 1.429(7) . ?
Zn2 N2 1.863(4) . ?
Zn2 C56 1.955(5) . ?
Si2 N2 1.740(5) . ?
Si2 C90 1.888(7) . ?
Si2 C96 1.906(6) . ?
Si2 C93 1.910(6) . ?
N2 C57 1.425(6) . ?
C2 C3 1.384(7) . ?
C2 C20 1.525(7) . ?
C3 C4 1.375(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(7) . ?
C4 C33 1.510(7) . ?
C5 C6 1.401(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.527(7) . ?
C7 C14 1.522(8) . ?
C7 C8 1.533(8) . ?
C7 H7 1.0000 . ?
C8 C13 1.378(8) . ?
C8 C9 1.399(7) . ?
C9 C10 1.388(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.366(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.378(7) . ?
C14 C19 1.391(7) . ?
C15 C16 1.395(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C27 1.527(7) . ?
C20 C21 1.530(7) . ?
C20 H20 1.0000 . ?
C21 C26 1.388(7) . ?
C21 C22 1.399(7) . ?
C22 C23 1.392(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.392(7) . ?
C27 C32 1.393(7) . ?
C28 C29 1.389(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.368(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.358(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.405(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.530(8) . ?
C34 C36 1.551(8) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.532(7) . ?
C37 C39 1.534(7) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.531(8) . ?
C40 C42 1.547(8) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C50 1.513(8) . ?
C43 C44 1.528(8) . ?
C43 C56 1.533(8) . ?
C44 C49 1.384(7) . ?
C44 C45 1.393(7) . ?
C45 C46 1.377(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(7) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.389(7) . ?
C50 C51 1.398(7) . ?
C51 C52 1.362(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.370(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(8) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C62 1.408(7) . ?
C57 C58 1.418(7) . ?
C58 C59 1.380(7) . ?
C58 C76 1.530(7) . ?
C59 C60 1.384(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.391(7) . ?
C60 C89 1.499(7) . ?
C61 C62 1.384(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.530(7) . ?
C63 C70 1.521(7) . ?
C63 C64 1.540(7) . ?
C63 H63 1.0000 . ?
C64 C65 1.379(8) . ?
C64 C69 1.400(7) . ?
C65 C66 1.391(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.369(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.370(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.378(7) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.374(7) . ?
C70 C75 1.378(8) . ?
C71 C72 1.398(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.368(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.376(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.370(8) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C83 1.519(7) . ?
C76 C77 1.535(7) . ?
C76 H76 1.0000 . ?
C77 C82 1.370(8) . ?
C77 C78 1.376(7) . ?
C78 C79 1.383(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.355(9) . ?
C79 H79 0.9500 . ?
C80 C81 1.366(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.394(8) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.381(8) . ?
C83 C88 1.389(8) . ?
C84 C85 1.390(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.368(9) . ?
C85 H85 0.9500 . ?
C86 C87 1.374(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.390(7) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C92 1.515(9) . ?
C90 C91 1.538(10) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C95 1.521(8) . ?
C93 C94 1.529(8) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C98 1.504(8) . ?
C96 C97 1.542(8) . ?
C96 H96 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.459(10) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.467(10) . ?
C100 H10H 0.9900 . ?
C100 H10I 0.9900 . ?
C101 C102 1.464(10) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.427(10) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 H10G 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 C43 163.9(2) . . ?
N1 Si1 C37 110.1(2) . . ?
N1 Si1 C34 109.9(2) . . ?
C37 Si1 C34 110.7(3) . . ?
N1 Si1 C40 103.3(2) . . ?
C37 Si1 C40 109.9(2) . . ?
C34 Si1 C40 112.6(3) . . ?
C1 N1 Si1 121.6(3) . . ?
C1 N1 Zn1 122.9(3) . . ?
Si1 N1 Zn1 115.5(2) . . ?
C6 C1 N1 122.3(4) . . ?
C6 C1 C2 117.4(5) . . ?
N1 C1 C2 120.3(4) . . ?
N2 Zn2 C56 179.0(2) . . ?
N2 Si2 C90 103.7(3) . . ?
N2 Si2 C96 108.8(2) . . ?
C90 Si2 C96 114.8(3) . . ?
N2 Si2 C93 111.0(3) . . ?
C90 Si2 C93 109.5(3) . . ?
C96 Si2 C93 108.9(3) . . ?
C57 N2 Si2 122.3(3) . . ?
C57 N2 Zn2 117.6(3) . . ?
Si2 N2 Zn2 119.9(2) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 C20 121.0(5) . . ?
C1 C2 C20 119.6(4) . . ?
C4 C3 C2 123.4(5) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 117.4(5) . . ?
C3 C4 C33 120.9(5) . . ?
C5 C4 C33 121.5(5) . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 120.3(5) . . ?
C5 C6 C7 116.5(5) . . ?
C1 C6 C7 122.8(5) . . ?
C14 C7 C6 109.1(4) . . ?
C14 C7 C8 113.8(5) . . ?
C6 C7 C8 115.3(4) . . ?
C14 C7 H7 105.9 . . ?
C6 C7 H7 105.9 . . ?
C8 C7 H7 105.9 . . ?
C13 C8 C9 116.8(6) . . ?
C13 C8 C7 119.8(5) . . ?
C9 C8 C7 123.4(5) . . ?
C10 C9 C8 121.1(6) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 118.8(6) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 121.1(6) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C12 121.6(6) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C19 117.9(5) . . ?
C15 C14 C7 124.6(5) . . ?
C19 C14 C7 117.4(5) . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 119.1(6) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 121.7(5) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C2 C20 C27 112.3(4) . . ?
C2 C20 C21 112.6(4) . . ?
C27 C20 C21 108.6(4) . . ?
C2 C20 H20 107.7 . . ?
C27 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C26 C21 C22 117.4(5) . . ?
C26 C21 C20 119.3(5) . . ?
C22 C21 C20 123.1(5) . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 121.7(5) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C28 C27 C32 118.5(5) . . ?
C28 C27 C20 121.0(5) . . ?
C32 C27 C20 120.5(5) . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.7(6) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.9(6) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 119.6(6) . . ?
C27 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C4 C33 H33A 109.5 . . ?
C4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 109.3(5) . . ?
C35 C34 Si1 113.8(4) . . ?
C36 C34 Si1 114.5(4) . . ?
C35 C34 H34 106.2 . . ?
C36 C34 H34 106.2 . . ?
Si1 C34 H34 106.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 110.2(4) . . ?
C38 C37 Si1 112.0(4) . . ?
C39 C37 Si1 117.8(4) . . ?
C38 C37 H37 105.2 . . ?
C39 C37 H37 105.2 . . ?
Si1 C37 H37 105.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 110.4(5) . . ?
C41 C40 Si1 113.2(4) . . ?
C42 C40 Si1 115.6(4) . . ?
C41 C40 H40 105.5 . . ?
C42 C40 H40 105.5 . . ?
Si1 C40 H40 105.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C50 C43 C44 113.2(4) . . ?
C50 C43 C56 114.5(4) . . ?
C44 C43 C56 110.9(4) . . ?
C50 C43 Zn1 104.2(3) . . ?
C44 C43 Zn1 108.1(4) . . ?
C56 C43 Zn1 105.3(3) . . ?
C49 C44 C45 116.4(5) . . ?
C49 C44 C43 124.1(5) . . ?
C45 C44 C43 119.4(5) . . ?
C46 C45 C44 122.1(5) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C45 C46 C47 120.6(5) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C48 118.3(5) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
C47 C48 C49 120.6(5) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C44 C49 C48 121.7(5) . . ?
C44 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C55 C50 C51 116.9(5) . . ?
C55 C50 C43 122.6(5) . . ?
C51 C50 C43 120.4(5) . . ?
C52 C51 C50 122.5(6) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C51 C52 C53 119.8(6) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 119.2(6) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 120.7(6) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C54 120.7(5) . . ?
C50 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C43 C56 Zn2 118.6(4) . . ?
C43 C56 H56A 107.7 . . ?
Zn2 C56 H56A 107.7 . . ?
C43 C56 H56B 107.7 . . ?
Zn2 C56 H56B 107.7 . . ?
H56A C56 H56B 107.1 . . ?
C62 C57 C58 117.6(5) . . ?
C62 C57 N2 121.2(5) . . ?
C58 C57 N2 121.2(5) . . ?
C59 C58 C57 120.4(5) . . ?
C59 C58 C76 120.2(5) . . ?
C57 C58 C76 119.2(5) . . ?
C58 C59 C60 122.5(5) . . ?
C58 C59 H59 118.7 . . ?
C60 C59 H59 118.7 . . ?
C59 C60 C61 116.6(5) . . ?
C59 C60 C89 121.2(5) . . ?
C61 C60 C89 122.2(5) . . ?
C62 C61 C60 123.1(5) . . ?
C62 C61 H61 118.5 . . ?
C60 C61 H61 118.5 . . ?
C61 C62 C57 119.7(5) . . ?
C61 C62 C63 121.0(5) . . ?
C57 C62 C63 118.9(5) . . ?
C70 C63 C62 115.0(4) . . ?
C70 C63 C64 111.5(4) . . ?
C62 C63 C64 110.2(4) . . ?
C70 C63 H63 106.5 . . ?
C62 C63 H63 106.5 . . ?
C64 C63 H63 106.5 . . ?
C65 C64 C69 118.5(5) . . ?
C65 C64 C63 122.7(5) . . ?
C69 C64 C63 118.8(5) . . ?
C64 C65 C66 119.7(6) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C67 C66 C65 121.4(6) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C66 C67 C68 119.4(5) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C67 C68 C69 120.3(5) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C68 C69 C64 120.8(5) . . ?
C68 C69 H69 119.6 . . ?
C64 C69 H69 119.6 . . ?
C71 C70 C75 117.0(5) . . ?
C71 C70 C63 120.1(5) . . ?
C75 C70 C63 122.9(5) . . ?
C70 C71 C72 121.6(6) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C73 C72 C71 120.1(6) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 118.5(6) . . ?
C72 C73 H73 120.8 . . ?
C74 C73 H73 120.8 . . ?
C75 C74 C73 120.9(6) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C70 121.9(6) . . ?
C74 C75 H75 119.1 . . ?
C70 C75 H75 119.1 . . ?
C83 C76 C58 112.2(4) . . ?
C83 C76 C77 114.6(4) . . ?
C58 C76 C77 113.3(4) . . ?
C83 C76 H76 105.2 . . ?
C58 C76 H76 105.2 . . ?
C77 C76 H76 105.2 . . ?
C82 C77 C78 118.0(5) . . ?
C82 C77 C76 124.3(5) . . ?
C78 C77 C76 117.7(5) . . ?
C77 C78 C79 121.5(6) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 H78 119.2 . . ?
C80 C79 C78 119.9(6) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 119.8(6) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 H80 120.1 . . ?
C80 C81 C82 120.3(6) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C77 C82 C81 120.5(6) . . ?
C77 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C84 C83 C88 117.7(5) . . ?
C84 C83 C76 119.3(5) . . ?
C88 C83 C76 123.0(5) . . ?
C83 C84 C85 121.7(6) . . ?
C83 C84 H84 119.2 . . ?
C85 C84 H84 119.2 . . ?
C86 C85 C84 119.6(6) . . ?
C86 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
C85 C86 C87 120.0(6) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C87 C88 120.1(6) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C83 C88 C87 120.8(6) . . ?
C83 C88 H88 119.6 . . ?
C87 C88 H88 119.6 . . ?
C60 C89 H89A 109.5 . . ?
C60 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C60 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C92 C90 C91 111.9(6) . . ?
C92 C90 Si2 117.4(5) . . ?
C91 C90 Si2 112.2(5) . . ?
C92 C90 H90 104.6 . . ?
C91 C90 H90 104.6 . . ?
Si2 C90 H90 104.6 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C95 C93 C94 110.8(5) . . ?
C95 C93 Si2 115.8(5) . . ?
C94 C93 Si2 111.9(4) . . ?
C95 C93 H93 105.8 . . ?
C94 C93 H93 105.8 . . ?
Si2 C93 H93 105.8 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C98 C96 C97 110.1(5) . . ?
C98 C96 Si2 112.9(4) . . ?
C97 C96 Si2 114.2(4) . . ?
C98 C96 H96 106.4 . . ?
C97 C96 H96 106.4 . . ?
Si2 C96 H96 106.4 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C99 C100 C101 109.9(11) . . ?
C99 C100 H10H 109.7 . . ?
C101 C100 H10H 109.7 . . ?
C99 C100 H10I 109.7 . . ?
C101 C100 H10I 109.7 . . ?
H10H C100 H10I 108.2 . . ?
C102 C101 C100 114.0(10) . . ?
C102 C101 H10A 108.8 . . ?
C100 C101 H10A 108.8 . . ?
C102 C101 H10B 108.8 . . ?
C100 C101 H10B 108.8 . . ?
H10A C101 H10B 107.6 . . ?
C103 C102 C101 123.2(12) . . ?
C103 C102 H10C 106.5 . . ?
C101 C102 H10C 106.5 . . ?
C103 C102 H10D 106.5 . . ?
C101 C102 H10D 106.5 . . ?
H10C C102 H10D 106.5 . . ?
C102 C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C102 C103 H10G 109.5 . . ?
H10E C103 H10G 109.5 . . ?
H10F C103 H10G 109.5 . . ?

_refine_diff_density_max         0.633
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.060

