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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_p-1_a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H44 Cl2 Ge2 N4), 3(C7 H8)'
_chemical_formula_sum            'C93 H112 Cl4 Ge4 N8'
_chemical_formula_weight         1774.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.3016 1.1903 '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                   12.692(2)
_cell_length_b                   12.839(2)
_cell_length_c                   15.409(3)
_cell_angle_alpha                98.61(2)
_cell_angle_beta                 102.61(2)
_cell_angle_gamma                113.07(3)
_cell_volume                     2175.6(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9752
_cell_measurement_theta_min      2.246
_cell_measurement_theta_max      20.726

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             922
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.814
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7689
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Ag Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64131
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.445
_diffrn_reflns_theta_max         20.835
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9244
_reflns_number_gt                8098
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        'SAINT V7.68A'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XSHELL in SHELXTL-97'

_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)+(0.0237P)²+1.3017P] 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         9244
_refine_ls_number_parameters     539
_refine_ls_number_restraints     227
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.13918(2) 0.57600(2) 0.42417(2) 0.01486(5) Uani 1 1 d . . . . .
C1 C 0.12996(15) 0.35381(15) 0.46969(12) 0.0184(4) Uani 1 1 d . . . . .
H1 H 0.0981 0.3737 0.5165 0.022 Uiso 1 1 calc R U . . .
N1 N 0.16016(12) 0.42546(12) 0.41469(9) 0.0136(3) Uani 1 1 d . . . . .
Cl1 Cl -0.07047(4) 0.46540(4) 0.35608(3) 0.02215(10) Uani 1 1 d . . . . .
Ge2 Ge 0.25102(2) 0.27418(2) 0.06553(2) 0.01528(5) Uani 1 1 d . . . . .
N2 N 0.19410(12) 0.57478(11) 0.31903(9) 0.0125(3) Uani 1 1 d . . . . .
C2 C 0.14437(16) 0.25237(16) 0.45949(12) 0.0214(4) Uani 1 1 d . . . . .
H2 H 0.1247 0.2031 0.4995 0.026 Uiso 1 1 calc R U . . .
Cl2 Cl 0.23187(4) 0.12042(4) 0.13956(3) 0.02293(10) Uani 1 1 d . . . . .
C5 C 0.20608(13) 0.40071(14) 0.34770(11) 0.0122(3) Uani 1 1 d . . . . .
C4 C 0.21895(14) 0.29747(14) 0.33268(11) 0.0153(3) Uani 1 1 d . . . . .
H4 H 0.2484 0.2778 0.2841 0.018 Uiso 1 1 calc R U . . .
N4 N 0.30350(11) 0.40718(11) 0.16407(9) 0.0123(3) Uani 1 1 d . . . . .
C3 C 0.18849(15) 0.22379(15) 0.38916(12) 0.0199(4) Uani 1 1 d . . . . .
H3 H 0.1977 0.1534 0.3799 0.024 Uiso 1 1 calc R U . . .
N3 N 0.08798(12) 0.25673(12) 0.07694(9) 0.0135(3) Uani 1 1 d . . . . .
C6 C 0.24370(14) 0.49299(14) 0.29554(11) 0.0112(3) Uani 1 1 d D . . . .
H6 H 0.3301(14) 0.5299(15) 0.3163(12) 0.013 Uiso 1 1 d D U . . .
C16 C 0.44641(15) 0.74982(15) 0.42577(11) 0.0168(3) Uani 1 1 d . . . . .
H16 H 0.4003 0.6698 0.4329 0.020 Uiso 1 1 calc R U . . .
C7 C 0.24420(14) 0.68942(14) 0.30285(11) 0.0132(3) Uani 1 1 d . . . . .
C17 C 0.55728(16) 0.75271(17) 0.40081(13) 0.0260(4) Uani 1 1 d . . . . .
H17A H 0.6041 0.7309 0.4479 0.039 Uiso 1 1 calc R U . . .
H17B H 0.6069 0.8320 0.3977 0.039 Uiso 1 1 calc R U . . .
H17C H 0.5321 0.6971 0.3408 0.039 Uiso 1 1 calc R U . . .
C9 C 0.40864(16) 0.88036(15) 0.33014(12) 0.0203(4) Uani 1 1 d . . . . .
H9 H 0.4911 0.9337 0.3577 0.024 Uiso 1 1 calc R U . . .
C18 C 0.48344(18) 0.83896(16) 0.51792(12) 0.0251(4) Uani 1 1 d . . . . .
H18A H 0.5320 0.8205 0.5664 0.038 Uiso 1 1 calc R U . . .
H18B H 0.4113 0.8354 0.5333 0.038 Uiso 1 1 calc R U . . .
H18C H 0.5306 0.9180 0.5131 0.038 Uiso 1 1 calc R U . . .
C8 C 0.36472(15) 0.77156(14) 0.34981(11) 0.0153(3) Uani 1 1 d . . . . .
C15 C -0.04620(19) 0.7003(2) 0.21754(17) 0.0392(5) Uani 1 1 d . . . . .
H15A H -0.1306 0.6425 0.1912 0.059 Uiso 1 1 calc R U . . .
H15B H -0.0317 0.7656 0.1887 0.059 Uiso 1 1 calc R U . . .
H15C H -0.0281 0.7298 0.2841 0.059 Uiso 1 1 calc R U . . .
C12 C 0.16730(15) 0.72394(15) 0.24589(11) 0.0160(3) Uani 1 1 d . . . . .
C11 C 0.21470(16) 0.83564(15) 0.23136(12) 0.0202(4) Uani 1 1 d . . . . .
H11 H 0.1633 0.8592 0.1933 0.024 Uiso 1 1 calc R U . . .
C10 C 0.33445(17) 0.91239(15) 0.27116(12) 0.0225(4) Uani 1 1 d . . . . .
H10 H 0.3660 0.9867 0.2583 0.027 Uiso 1 1 calc R U . . .
C14 C 0.00833(17) 0.59603(18) 0.09617(13) 0.0270(4) Uani 1 1 d . . . . .
H14A H -0.0770 0.5412 0.0686 0.040 Uiso 1 1 calc R U . . .
H14B H 0.0575 0.5554 0.0859 0.040 Uiso 1 1 calc R U . . .
H14C H 0.0275 0.6617 0.0676 0.040 Uiso 1 1 calc R U . . .
C13 C 0.03470(15) 0.64247(15) 0.19972(12) 0.0193(4) Uani 1 1 d . . . . .
H13 H 0.0144 0.5736 0.2267 0.023 Uiso 1 1 calc R U . . .
C20 C -0.12447(15) 0.15599(15) 0.03820(12) 0.0194(4) Uani 1 1 d . . . . .
H20 H -0.1985 0.0924 0.0009 0.023 Uiso 1 1 calc R U . . .
C19 C -0.01711(15) 0.16521(15) 0.02606(12) 0.0175(3) Uani 1 1 d . . . . .
H19 H -0.0172 0.1059 -0.0190 0.021 Uiso 1 1 calc R U . . .
C21 C -0.12199(15) 0.24191(15) 0.10625(12) 0.0183(4) Uani 1 1 d . . . . .
H21 H -0.1946 0.2364 0.1171 0.022 Uiso 1 1 calc R U . . .
C22 C -0.01343(14) 0.33556(14) 0.15832(11) 0.0150(3) Uani 1 1 d . . . . .
H22 H -0.0110 0.3944 0.2052 0.018 Uiso 1 1 calc R U . . .
C23 C 0.09192(14) 0.34266(14) 0.14135(11) 0.0125(3) Uani 1 1 d . . . . .
C24 C 0.21514(14) 0.44305(14) 0.18867(11) 0.0110(3) Uani 1 1 d D . . . .
H24 H 0.2158(16) 0.5089(14) 0.1663(12) 0.013 Uiso 1 1 d D U . . .
C25 C 0.42287(14) 0.49781(14) 0.17962(11) 0.0128(3) Uani 1 1 d . . . . .
C33 C 0.58400(18) 0.33584(18) 0.27206(15) 0.0292(4) Uani 1 1 d . . . . .
H33A H 0.5674 0.2709 0.3014 0.044 Uiso 1 1 calc R U . . .
H33B H 0.6694 0.3911 0.2973 0.044 Uiso 1 1 calc R U . . .
H33C H 0.5639 0.3051 0.2054 0.044 Uiso 1 1 calc R U . . .
C26 C 0.44254(14) 0.58537(14) 0.13089(11) 0.0145(3) Uani 1 1 d . . . . .
C32 C 0.53726(17) 0.44864(17) 0.39500(12) 0.0260(4) Uani 1 1 d . . . . .
H32A H 0.5233 0.3847 0.4254 0.039 Uiso 1 1 calc R U . . .
H32B H 0.4855 0.4861 0.4056 0.039 Uiso 1 1 calc R U . . .
H32C H 0.6217 0.5067 0.4204 0.039 Uiso 1 1 calc R U . . .
C27 C 0.55875(15) 0.67358(15) 0.15099(12) 0.0193(4) Uani 1 1 d . . . . .
H27 H 0.5720 0.7352 0.1213 0.023 Uiso 1 1 calc R U . . .
C34 C 0.34380(15) 0.58377(15) 0.05350(11) 0.0161(3) Uani 1 1 d . . . . .
H34 H 0.2678 0.5132 0.0459 0.019 Uiso 1 1 calc R U . . .
C28 C 0.65557(15) 0.67338(15) 0.21341(12) 0.0202(4) Uani 1 1 d . . . . .
H28 H 0.7340 0.7349 0.2270 0.024 Uiso 1 1 calc R U . . .
C36 C 0.37354(17) 0.57328(18) -0.03796(12) 0.0262(4) Uani 1 1 d . . . . .
H36A H 0.3060 0.5661 -0.0877 0.039 Uiso 1 1 calc R U . . .
H36B H 0.3877 0.5037 -0.0514 0.039 Uiso 1 1 calc R U . . .
H36C H 0.4459 0.6434 -0.0331 0.039 Uiso 1 1 calc R U . . .
C29 C 0.63700(15) 0.58303(15) 0.25558(12) 0.0187(4) Uani 1 1 d . . . . .
H29 H 0.7041 0.5810 0.2958 0.022 Uiso 1 1 calc R U . . .
C35 C 0.32191(16) 0.69257(16) 0.07548(13) 0.0218(4) Uani 1 1 d . . . . .
H35A H 0.2497 0.6825 0.0292 0.033 Uiso 1 1 calc R U . . .
H35B H 0.3913 0.7619 0.0747 0.033 Uiso 1 1 calc R U . . .
H35C H 0.3108 0.7030 0.1366 0.033 Uiso 1 1 calc R U . . .
C30 C 0.52189(14) 0.49438(15) 0.24070(11) 0.0151(3) Uani 1 1 d . . . . .
C31 C 0.50782(15) 0.39908(15) 0.29098(12) 0.0177(3) Uani 1 1 d . . . . .
H31 H 0.4216 0.3398 0.2673 0.021 Uiso 1 1 calc R U . . .
C37T C 0.88332(18) 0.03396(17) 0.31078(14) 0.0294(4) Uani 1 1 d D . . . .
C38T C 0.8531(2) 0.12741(18) 0.31892(14) 0.0339(5) Uani 1 1 d D . . . .
H38T H 0.8537 0.1670 0.2715 0.041 Uiso 1 1 calc R U . . .
C39T C 0.8221(2) 0.16380(18) 0.39446(15) 0.0337(5) Uani 1 1 d D . . . .
H39T H 0.8012 0.2274 0.3983 0.040 Uiso 1 1 calc R U . . .
C40T C 0.82147(18) 0.10772(17) 0.46485(14) 0.0309(4) Uani 1 1 d D . . . .
H40T H 0.8000 0.1323 0.5169 0.037 Uiso 1 1 calc R U . . .
C41T C 0.85252(18) 0.01560(17) 0.45807(14) 0.0310(5) Uani 1 1 d D . . . .
H41T H 0.8533 -0.0229 0.5061 0.037 Uiso 1 1 calc R U . . .
C42T C 0.88245(17) -0.02085(16) 0.38203(14) 0.0282(4) Uani 1 1 d D . . . .
H42T H 0.9029 -0.0847 0.3783 0.034 Uiso 1 1 calc R U . . .
C43T C 0.9173(2) -0.0045(2) 0.22815(15) 0.0400(5) Uani 1 1 d D . . . .
H43A H 0.9701 -0.0418 0.2452 0.060 Uiso 1 1 calc R U . . .
H43B H 0.9593 0.0639 0.2068 0.060 Uiso 1 1 calc R U . . .
H43C H 0.8445 -0.0607 0.1787 0.060 Uiso 1 1 calc R U . . .
C1T C 0.5846(6) 0.0057(7) 0.1608(4) 0.0632(19) Uani 0.5 1 d D U P A -1
H1TA H 0.6553 -0.0096 0.1658 0.095 Uiso 0.5 1 calc R U P A -1
H1TB H 0.5246 -0.0548 0.1792 0.095 Uiso 0.5 1 calc R U P A -1
H1TC H 0.6085 0.0829 0.2013 0.095 Uiso 0.5 1 calc R U P A -1
C2T C 0.4256(7) -0.0007(6) -0.1148(5) 0.0664(19) Uani 0.5 1 d D U P A -1
H2T H 0.3883 -0.0029 -0.1761 0.080 Uiso 0.5 1 calc R U P A -1
C3T C 0.4025(5) 0.0515(6) -0.0429(5) 0.0570(16) Uani 0.5 1 d D U P A -1
H3T H 0.3496 0.0871 -0.0541 0.068 Uiso 0.5 1 calc R U P A -1
C4T C 0.4547(7) 0.0537(7) 0.0466(6) 0.0367(18) Uani 0.5 1 d D U P A -1
H4T H 0.4370 0.0900 0.0962 0.044 Uiso 0.5 1 calc R U P A -1
C5T C 0.5322(4) 0.0034(4) 0.0636(4) 0.0351(10) Uani 0.5 1 d D U P A -1
C6T C 0.5578(8) -0.0493(8) -0.0079(5) 0.0358(17) Uani 0.5 1 d D U P A -1
H6T H 0.6113 -0.0840 0.0039 0.043 Uiso 0.5 1 calc R U P A -1
C7T C 0.5052(7) -0.0515(5) -0.0978(5) 0.0599(17) Uani 0.5 1 d D U P A -1
H7T H 0.5232 -0.0874 -0.1474 0.072 Uiso 0.5 1 calc R U P A -1


_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 N2 1.8987(14) . ?
Ge1 N1 2.0405(14) . ?
Ge1 Cl1 2.3604(11) . ?
C1 N1 1.346(2) . ?
C1 C2 1.376(2) . ?
C1 H1 0.9500 . ?
N1 C5 1.348(2) . ?
Ge2 N4 1.8856(14) . ?
Ge2 N3 2.0421(14) . ?
Ge2 Cl2 2.3827(7) . ?
N2 C7 1.442(2) . ?
N2 C6 1.4607(19) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C5 C4 1.390(2) . ?
C5 C6 1.512(2) . ?
C4 C3 1.382(2) . ?
C4 H4 0.9500 . ?
N4 C25 1.443(2) . ?
N4 C24 1.4667(19) . ?
C3 H3 0.9500 . ?
N3 C23 1.346(2) . ?
N3 C19 1.347(2) . ?
C6 C24 1.580(2) . ?
C6 H6 0.961(15) . ?
C16 C8 1.522(2) . ?
C16 C17 1.526(2) . ?
C16 C18 1.532(2) . ?
C16 H16 1.0000 . ?
C7 C8 1.414(2) . ?
C7 C12 1.415(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 C10 1.387(3) . ?
C9 C8 1.394(2) . ?
C9 H9 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 C13 1.530(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 C11 1.395(2) . ?
C12 C13 1.519(2) . ?
C11 C10 1.377(3) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C14 C13 1.529(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13 1.0000 . ?
C20 C19 1.377(2) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.385(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.510(2) . ?
C24 H24 0.957(15) . ?
C25 C26 1.416(2) . ?
C25 C30 1.417(2) . ?
C33 C31 1.532(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C26 C27 1.393(2) . ?
C26 C34 1.521(2) . ?
C32 C31 1.536(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C27 C28 1.386(2) . ?
C27 H27 0.9500 . ?
C34 C35 1.532(2) . ?
C34 C36 1.537(2) . ?
C34 H34 1.0000 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C29 C30 1.398(2) . ?
C29 H29 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C30 C31 1.517(2) . ?
C31 H31 1.0000 . ?
C37T C42T 1.390(3) . ?
C37T C38T 1.393(3) . ?
C37T C43T 1.506(3) . ?
C38T C39T 1.381(3) . ?
C38T H38T 0.9500 . ?
C39T C40T 1.389(3) . ?
C39T H39T 0.9500 . ?
C40T C41T 1.382(3) . ?
C40T H40T 0.9500 . ?
C41T C42T 1.380(3) . ?
C41T H41T 0.9500 . ?
C42T H42T 0.9500 . ?
C43T H43A 0.9800 . ?
C43T H43B 0.9800 . ?
C43T H43C 0.9800 . ?
C1T C5T 1.491(7) . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T H1TC 0.9800 . ?
C2T C3T 1.356(8) . ?
C2T C7T 1.404(9) . ?
C2T H2T 0.9500 . ?
C3T C4T 1.384(8) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.374(8) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.373(7) . ?
C6T C7T 1.390(8) . ?
C6T H6T 0.9500 . ?
C7T H7T 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 Ge1 N1 80.65(6) . . ?
N2 Ge1 Cl1 101.44(5) . . ?
N1 Ge1 Cl1 90.43(5) . . ?
N1 C1 C2 121.31(16) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 N1 C5 121.21(14) . . ?
C1 N1 Ge1 123.65(11) . . ?
C5 N1 Ge1 115.13(11) . . ?
N4 Ge2 N3 80.80(6) . . ?
N4 Ge2 Cl2 103.53(5) . . ?
N3 Ge2 Cl2 88.37(5) . . ?
C7 N2 C6 119.33(13) . . ?
C7 N2 Ge1 112.44(10) . . ?
C6 N2 Ge1 119.23(10) . . ?
C1 C2 C3 118.27(16) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
N1 C5 C4 119.74(15) . . ?
N1 C5 C6 115.42(14) . . ?
C4 C5 C6 124.81(14) . . ?
C3 C4 C5 119.26(15) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C25 N4 C24 117.69(12) . . ?
C25 N4 Ge2 115.69(10) . . ?
C24 N4 Ge2 119.45(10) . . ?
C4 C3 C2 120.16(16) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C23 N3 C19 121.23(14) . . ?
C23 N3 Ge2 115.27(11) . . ?
C19 N3 Ge2 123.48(11) . . ?
N2 C6 C5 107.45(12) . . ?
N2 C6 C24 114.43(12) . . ?
C5 C6 C24 114.80(13) . . ?
N2 C6 H6 112.2(11) . . ?
C5 C6 H6 105.5(11) . . ?
C24 C6 H6 102.1(11) . . ?
C8 C16 C17 111.25(14) . . ?
C8 C16 C18 110.94(14) . . ?
C17 C16 C18 110.50(15) . . ?
C8 C16 H16 108.0 . . ?
C17 C16 H16 108.0 . . ?
C18 C16 H16 108.0 . . ?
C8 C7 C12 119.50(15) . . ?
C8 C7 N2 121.40(14) . . ?
C12 C7 N2 118.78(15) . . ?
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 . . ?
C10 C9 C8 121.41(16) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C8 C7 118.75(15) . . ?
C9 C8 C16 118.25(15) . . ?
C7 C8 C16 122.86(15) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C12 C7 119.10(16) . . ?
C11 C12 C13 119.13(15) . . ?
C7 C12 C13 121.77(15) . . ?
C10 C11 C12 121.33(16) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C10 C9 119.51(16) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
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 . . ?
C12 C13 C14 111.20(15) . . ?
C12 C13 C15 112.47(15) . . ?
C14 C13 C15 110.40(16) . . ?
C12 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C19 C20 C21 118.45(16) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
N3 C19 C20 121.20(16) . . ?
N3 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C22 C21 C20 119.88(16) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.38(16) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N3 C23 C22 119.80(15) . . ?
N3 C23 C24 115.15(14) . . ?
C22 C23 C24 125.04(14) . . ?
N4 C24 C23 107.72(13) . . ?
N4 C24 C6 114.28(12) . . ?
C23 C24 C6 115.06(13) . . ?
N4 C24 H24 111.3(11) . . ?
C23 C24 H24 106.9(11) . . ?
C6 C24 H24 101.2(11) . . ?
C26 C25 C30 119.92(15) . . ?
C26 C25 N4 120.95(14) . . ?
C30 C25 N4 119.03(14) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C26 C25 118.74(15) . . ?
C27 C26 C34 118.20(15) . . ?
C25 C26 C34 122.96(15) . . ?
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 . . ?
C28 C27 C26 121.46(16) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C26 C34 C35 111.93(14) . . ?
C26 C34 C36 110.84(14) . . ?
C35 C34 C36 109.96(14) . . ?
C26 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C36 C34 H34 108.0 . . ?
C29 C28 C27 119.42(16) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
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 . . ?
C28 C29 C30 121.68(16) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
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 . . ?
C29 C30 C25 118.48(15) . . ?
C29 C30 C31 118.86(15) . . ?
C25 C30 C31 122.65(15) . . ?
C30 C31 C33 111.92(14) . . ?
C30 C31 C32 111.10(14) . . ?
C33 C31 C32 110.83(15) . . ?
C30 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C42T C37T C38T 117.53(19) . . ?
C42T C37T C43T 121.61(18) . . ?
C38T C37T C43T 120.85(19) . . ?
C39T C38T C37T 121.42(19) . . ?
C39T C38T H38T 119.3 . . ?
C37T C38T H38T 119.3 . . ?
C38T C39T C40T 120.20(19) . . ?
C38T C39T H39T 119.9 . . ?
C40T C39T H39T 119.9 . . ?
C41T C40T C39T 118.97(19) . . ?
C41T C40T H40T 120.5 . . ?
C39T C40T H40T 120.5 . . ?
C42T C41T C40T 120.50(19) . . ?
C42T C41T H41T 119.8 . . ?
C40T C41T H41T 119.8 . . ?
C41T C42T C37T 121.38(18) . . ?
C41T C42T H42T 119.3 . . ?
C37T C42T H42T 119.3 . . ?
C37T C43T H43A 109.5 . . ?
C37T C43T H43B 109.5 . . ?
H43A C43T H43B 109.5 . . ?
C37T C43T H43C 109.5 . . ?
H43A C43T H43C 109.5 . . ?
H43B C43T H43C 109.5 . . ?
C5T C1T H1TA 109.5 . . ?
C5T C1T H1TB 109.5 . . ?
H1TA C1T H1TB 109.5 . . ?
C5T C1T H1TC 109.5 . . ?
H1TA C1T H1TC 109.5 . . ?
H1TB C1T H1TC 109.5 . . ?
C3T C2T C7T 119.2(7) . . ?
C3T C2T H2T 120.4 . . ?
C7T C2T H2T 120.4 . . ?
C2T C3T C4T 121.0(7) . . ?
C2T C3T H3T 119.5 . . ?
C4T C3T H3T 119.5 . . ?
C5T C4T C3T 120.0(6) . . ?
C5T C4T H4T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C6T C5T C4T 120.2(5) . . ?
C6T C5T C1T 121.5(6) . . ?
C4T C5T C1T 118.3(6) . . ?
C5T C6T C7T 119.8(7) . . ?
C5T C6T H6T 120.1 . . ?
C7T C6T H6T 120.1 . . ?
C6T C7T C2T 119.8(7) . . ?
C6T C7T H7T 120.1 . . ?
C2T C7T H7T 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C5 -0.2(2) . . . . ?
C2 C1 N1 Ge1 179.04(13) . . . . ?
N1 Ge1 N2 C7 -158.65(11) . . . . ?
Cl1 Ge1 N2 C7 112.81(10) . . . . ?
N1 Ge1 N2 C6 -11.67(11) . . . . ?
Cl1 Ge1 N2 C6 -100.21(11) . . . . ?
N1 C1 C2 C3 -1.5(3) . . . . ?
C1 N1 C5 C4 2.2(2) . . . . ?
Ge1 N1 C5 C4 -177.12(11) . . . . ?
C1 N1 C5 C6 -176.02(14) . . . . ?
Ge1 N1 C5 C6 4.64(17) . . . . ?
N1 C5 C4 C3 -2.4(2) . . . . ?
C6 C5 C4 C3 175.66(15) . . . . ?
N3 Ge2 N4 C25 -159.36(12) . . . . ?
Cl2 Ge2 N4 C25 114.57(11) . . . . ?
N3 Ge2 N4 C24 -9.62(11) . . . . ?
Cl2 Ge2 N4 C24 -95.69(11) . . . . ?
C5 C4 C3 C2 0.7(2) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C7 N2 C6 C5 161.12(13) . . . . ?
Ge1 N2 C6 C5 16.41(16) . . . . ?
C7 N2 C6 C24 -70.14(18) . . . . ?
Ge1 N2 C6 C24 145.15(11) . . . . ?
N1 C5 C6 N2 -12.71(18) . . . . ?
C4 C5 C6 N2 169.15(14) . . . . ?
N1 C5 C6 C24 -141.24(14) . . . . ?
C4 C5 C6 C24 40.6(2) . . . . ?
C6 N2 C7 C8 -63.6(2) . . . . ?
Ge1 N2 C7 C8 83.30(16) . . . . ?
C6 N2 C7 C12 122.84(16) . . . . ?
Ge1 N2 C7 C12 -90.21(15) . . . . ?
C10 C9 C8 C7 4.9(3) . . . . ?
C10 C9 C8 C16 -170.99(16) . . . . ?
C12 C7 C8 C9 -7.6(2) . . . . ?
N2 C7 C8 C9 178.97(14) . . . . ?
C12 C7 C8 C16 168.13(15) . . . . ?
N2 C7 C8 C16 -5.3(2) . . . . ?
C17 C16 C8 C9 -64.2(2) . . . . ?
C18 C16 C8 C9 59.3(2) . . . . ?
C17 C16 C8 C7 120.13(17) . . . . ?
C18 C16 C8 C7 -116.42(18) . . . . ?
C8 C7 C12 C11 5.1(2) . . . . ?
N2 C7 C12 C11 178.77(14) . . . . ?
C8 C7 C12 C13 -175.20(15) . . . . ?
N2 C7 C12 C13 -1.6(2) . . . . ?
C7 C12 C11 C10 0.1(3) . . . . ?
C13 C12 C11 C10 -179.55(16) . . . . ?
C12 C11 C10 C9 -2.9(3) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C11 C12 C13 C14 72.6(2) . . . . ?
C7 C12 C13 C14 -107.11(18) . . . . ?
C11 C12 C13 C15 -51.8(2) . . . . ?
C7 C12 C13 C15 128.48(18) . . . . ?
C23 N3 C19 C20 -0.2(2) . . . . ?
Ge2 N3 C19 C20 178.20(12) . . . . ?
C21 C20 C19 N3 -1.8(3) . . . . ?
C19 C20 C21 C22 1.6(2) . . . . ?
C20 C21 C22 C23 0.4(2) . . . . ?
C19 N3 C23 C22 2.2(2) . . . . ?
Ge2 N3 C23 C22 -176.26(11) . . . . ?
C19 N3 C23 C24 -176.38(14) . . . . ?
Ge2 N3 C23 C24 5.14(17) . . . . ?
C21 C22 C23 N3 -2.3(2) . . . . ?
C21 C22 C23 C24 176.15(15) . . . . ?
C25 N4 C24 C23 163.36(13) . . . . ?
Ge2 N4 C24 C23 14.22(16) . . . . ?
C25 N4 C24 C6 -67.44(18) . . . . ?
Ge2 N4 C24 C6 143.41(11) . . . . ?
N3 C23 C24 N4 -11.69(18) . . . . ?
C22 C23 C24 N4 169.79(14) . . . . ?
N3 C23 C24 C6 -140.44(14) . . . . ?
C22 C23 C24 C6 41.0(2) . . . . ?
N2 C6 C24 N4 153.66(13) . . . . ?
C5 C6 C24 N4 -81.40(16) . . . . ?
N2 C6 C24 C23 -80.92(17) . . . . ?
C5 C6 C24 C23 44.02(18) . . . . ?
C24 N4 C25 C26 -64.39(19) . . . . ?
Ge2 N4 C25 C26 85.90(16) . . . . ?
C24 N4 C25 C30 119.28(16) . . . . ?
Ge2 N4 C25 C30 -90.42(15) . . . . ?
C30 C25 C26 C27 -6.2(2) . . . . ?
N4 C25 C26 C27 177.51(14) . . . . ?
C30 C25 C26 C34 170.16(14) . . . . ?
N4 C25 C26 C34 -6.1(2) . . . . ?
C25 C26 C27 C28 3.7(2) . . . . ?
C34 C26 C27 C28 -172.81(15) . . . . ?
C27 C26 C34 C35 -64.28(19) . . . . ?
C25 C26 C34 C35 119.35(17) . . . . ?
C27 C26 C34 C36 58.9(2) . . . . ?
C25 C26 C34 C36 -117.49(17) . . . . ?
C26 C27 C28 C29 1.0(3) . . . . ?
C27 C28 C29 C30 -3.4(3) . . . . ?
C28 C29 C30 C25 0.8(2) . . . . ?
C28 C29 C30 C31 -178.70(15) . . . . ?
C26 C25 C30 C29 4.0(2) . . . . ?
N4 C25 C30 C29 -179.65(14) . . . . ?
C26 C25 C30 C31 -176.50(14) . . . . ?
N4 C25 C30 C31 -0.1(2) . . . . ?
C29 C30 C31 C33 -56.4(2) . . . . ?
C25 C30 C31 C33 124.09(17) . . . . ?
C29 C30 C31 C32 68.1(2) . . . . ?
C25 C30 C31 C32 -111.43(18) . . . . ?
C42T C37T C38T C39T -0.6(3) . . . . ?
C43T C37T C38T C39T -179.8(2) . . . . ?
C37T C38T C39T C40T 0.5(3) . . . . ?
C38T C39T C40T C41T 0.2(3) . . . . ?
C39T C40T C41T C42T -0.7(3) . . . . ?
C40T C41T C42T C37T 0.5(3) . . . . ?
C38T C37T C42T C41T 0.1(3) . . . . ?
C43T C37T C42T C41T 179.3(2) . . . . ?
C7T C2T C3T C4T -1.0(11) . . . . ?
C2T C3T C4T C5T 0.6(12) . . . . ?
C3T C4T C5T C6T -0.1(14) . . . . ?
C3T C4T C5T C1T -178.8(7) . . . . ?
C4T C5T C6T C7T 0.0(14) . . . . ?
C1T C5T C6T C7T 178.7(7) . . . . ?
C5T C6T C7T C2T -0.5(12) . . . . ?
C3T C2T C7T C6T 0.9(11) . . . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 953613'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c2c

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H22 Ge N2'
_chemical_formula_sum            'C18 H22 Ge N2'
_chemical_formula_weight         338.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0010 '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 0.0033 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.3091 1.1996 '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                   24.693(3)
_cell_length_b                   10.903(2)
_cell_length_c                   27.840(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.96(2)
_cell_angle_gamma                90
_cell_volume                     6795.3(19)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9372
_cell_measurement_theta_min      2.254
_cell_measurement_theta_max      20.707

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.951
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Ag Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52365
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.273
_diffrn_reflns_theta_max         20.827
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7215
_reflns_number_gt                6140
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        'SAINT V7.68A'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'XSHELL in SHELXTL-97'

_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)+(0.0293P)²+18.1063P] 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         7215
_refine_ls_number_parameters     406
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.68325(2) 0.03440(2) 0.39129(2) 0.02062(8) Uani 1 1 d . . . . .
N1 N 0.67127(9) 0.02021(18) 0.31922(8) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.60136(9) 0.06302(19) 0.36077(8) 0.0189(4) Uani 1 1 d . . . . .
C23 C 0.61235(11) 0.0385(2) 0.28278(10) 0.0218(5) Uani 1 1 d . . . . .
C24 C 0.57475(11) 0.0617(3) 0.30640(10) 0.0276(6) Uani 1 1 d . . . . .
H24 H 0.5332 0.0758 0.2866 0.033 Uiso 1 1 calc R U . . .
Ge2 Ge 0.24366(2) 0.23663(2) 0.42713(2) 0.01977(7) Uani 1 1 d . . . . .
N3 N 0.30633(9) 0.34206(17) 0.42938(8) 0.0176(4) Uani 1 1 d . . . . .
N4 N 0.25951(8) 0.15845(17) 0.37456(7) 0.0158(4) Uani 1 1 d . . . . .
C5 C 0.32957(10) 0.3124(2) 0.39287(9) 0.0177(5) Uani 1 1 d . . . . .
C6 C 0.30349(10) 0.2113(2) 0.36324(10) 0.0183(5) Uani 1 1 d . . . . .
H6 H 0.3147 0.1799 0.3369 0.022 Uiso 1 1 calc R U . . .
C26 C 0.54398(10) 0.0018(2) 0.41018(9) 0.0210(5) Uani 1 1 d D . . . .
C34 C 0.55843(11) -0.1328(2) 0.40671(10) 0.0236(5) Uani 1 1 d D U . . .
H34A H 0.5755 -0.1399 0.3801 0.028 Uiso 0.796(15) 1 calc R U P A 1
H34B H 0.5937 -0.1321 0.3979 0.028 Uiso 0.204(15) 1 calc R U P A 2
C35 C 0.6052(2) -0.1763(5) 0.45932(15) 0.0288(12) Uani 0.796(15) 1 d D U P A 1
H35A H 0.6152 -0.2620 0.4562 0.043 Uiso 0.796(15) 1 calc R U P A 1
H35B H 0.5895 -0.1697 0.4863 0.043 Uiso 0.796(15) 1 calc R U P A 1
H35C H 0.6410 -0.1255 0.4696 0.043 Uiso 0.796(15) 1 calc R U P A 1
C36 C 0.50236(18) -0.2132(4) 0.3880(3) 0.0425(16) Uani 0.796(15) 1 d D U P A 1
H36A H 0.4719 -0.1799 0.3549 0.064 Uiso 0.796(15) 1 calc R U P A 1
H36B H 0.4869 -0.2142 0.4151 0.064 Uiso 0.796(15) 1 calc R U P A 1
H36C H 0.5124 -0.2969 0.3819 0.064 Uiso 0.796(15) 1 calc R U P A 1
C37 C 0.5794(16) -0.2039(17) 0.4596(6) 0.054(7) Uani 0.204(15) 1 d D U P A 2
H37A H 0.6089 -0.1548 0.4881 0.081 Uiso 0.204(15) 1 calc R U P A 2
H37B H 0.5975 -0.2818 0.4565 0.081 Uiso 0.204(15) 1 calc R U P A 2
H37C H 0.5451 -0.2201 0.4676 0.081 Uiso 0.204(15) 1 calc R U P A 2
C38 C 0.5121(8) -0.2037(16) 0.3635(9) 0.041(5) Uani 0.204(15) 1 d D U P A 2
H38A H 0.5253 -0.2888 0.3648 0.062 Uiso 0.204(15) 1 calc R U P A 2
H38B H 0.5054 -0.1674 0.3293 0.062 Uiso 0.204(15) 1 calc R U P A 2
H38C H 0.4747 -0.2018 0.3680 0.062 Uiso 0.204(15) 1 calc R U P A 2
C1 C 0.32925(11) 0.4433(2) 0.46186(10) 0.0228(5) Uani 1 1 d . . . . .
H1 H 0.3143 0.4627 0.4873 0.027 Uiso 1 1 calc R U . . .
C3 C 0.39531(12) 0.4882(2) 0.42089(11) 0.0299(6) Uani 1 1 d . . . . .
H3 H 0.4249 0.5395 0.4181 0.036 Uiso 1 1 calc R U . . .
C4 C 0.37475(11) 0.3888(2) 0.38899(10) 0.0243(5) Uani 1 1 d . . . . .
H4 H 0.3904 0.3697 0.3640 0.029 Uiso 1 1 calc R U . . .
C7 C 0.23223(10) 0.0467(2) 0.34766(9) 0.0148(5) Uani 1 1 d . . . . .
C8 C 0.18050(10) 0.0529(2) 0.29994(9) 0.0168(5) Uani 1 1 d . . . . .
C9 C 0.15515(11) -0.0568(2) 0.27503(9) 0.0203(5) Uani 1 1 d . . . . .
H9 H 0.1195 -0.0547 0.2432 0.024 Uiso 1 1 calc R U . . .
C10 C 0.18064(11) -0.1689(2) 0.29561(10) 0.0210(5) Uani 1 1 d . . . . .
H10 H 0.1629 -0.2427 0.2778 0.025 Uiso 1 1 calc R U . . .
C11 C 0.23238(11) -0.1728(2) 0.34256(9) 0.0196(5) Uani 1 1 d . . . . .
H11 H 0.2500 -0.2498 0.3565 0.024 Uiso 1 1 calc R U . . .
C12 C 0.25874(10) -0.0660(2) 0.36947(9) 0.0167(5) Uani 1 1 d . . . . .
C13 C 0.31398(11) -0.0746(2) 0.42199(9) 0.0212(5) Uani 1 1 d . . . . .
H13 H 0.3309 0.0098 0.4318 0.025 Uiso 1 1 calc R U . . .
C16 C 0.15251(11) 0.1740(2) 0.27458(10) 0.0198(5) Uani 1 1 d . . . . .
H16 H 0.1794 0.2415 0.2958 0.024 Uiso 1 1 calc R U . . .
C15 C 0.29776(13) -0.1206(3) 0.46584(10) 0.0365(7) Uani 1 1 d . . . . .
H15A H 0.2696 -0.0635 0.4703 0.055 Uiso 1 1 calc R U . . .
H15B H 0.3340 -0.1261 0.4991 0.055 Uiso 1 1 calc R U . . .
H15C H 0.2793 -0.2018 0.4564 0.055 Uiso 1 1 calc R U . . .
C14 C 0.36237(12) -0.1564(3) 0.41825(11) 0.0279(6) Uani 1 1 d . . . . .
H14A H 0.3469 -0.2399 0.4088 0.042 Uiso 1 1 calc R U . . .
H14B H 0.3973 -0.1574 0.4525 0.042 Uiso 1 1 calc R U . . .
H14C H 0.3738 -0.1242 0.3910 0.042 Uiso 1 1 calc R U . . .
C17 C 0.14770(14) 0.1827(3) 0.21811(11) 0.0325(6) Uani 1 1 d . . . . .
H17A H 0.1213 0.1176 0.1964 0.049 Uiso 1 1 calc R U . . .
H17B H 0.1874 0.1730 0.2187 0.049 Uiso 1 1 calc R U . . .
H17C H 0.1313 0.2628 0.2031 0.049 Uiso 1 1 calc R U . . .
C18 C 0.09168(13) 0.1923(3) 0.27561(14) 0.0385(7) Uani 1 1 d . . . . .
H18A H 0.0763 0.2740 0.2619 0.058 Uiso 1 1 calc R U . . .
H18B H 0.0959 0.1850 0.3121 0.058 Uiso 1 1 calc R U . . .
H18C H 0.0638 0.1298 0.2535 0.058 Uiso 1 1 calc R U . . .
C19 C 0.71407(12) -0.0019(2) 0.30056(11) 0.0236(5) Uani 1 1 d . . . . .
H19 H 0.7543 -0.0144 0.3253 0.028 Uiso 1 1 calc R U . . .
C20 C 0.70063(13) -0.0062(2) 0.24833(11) 0.0270(6) Uani 1 1 d . . . . .
H20 H 0.7310 -0.0225 0.2367 0.032 Uiso 1 1 calc R U . . .
C21 C 0.64054(12) 0.0138(2) 0.21065(10) 0.0262(6) Uani 1 1 d . . . . .
H21 H 0.6308 0.0120 0.1738 0.031 Uiso 1 1 calc R U . . .
C22 C 0.59770(12) 0.0353(3) 0.22741(10) 0.0281(6) Uani 1 1 d . . . . .
H22 H 0.5576 0.0484 0.2024 0.034 Uiso 1 1 calc R U . . .
C25 C 0.56532(10) 0.0950(2) 0.38805(9) 0.0182(5) Uani 1 1 d . . . . .
C27 C 0.50839(11) 0.0360(3) 0.43605(10) 0.0259(6) Uani 1 1 d . . . . .
H27 H 0.4933 -0.0253 0.4513 0.031 Uiso 1 1 calc R U . . .
C28 C 0.49505(11) 0.1575(3) 0.43961(10) 0.0280(6) Uani 1 1 d . . . . .
H28 H 0.4709 0.1789 0.4573 0.034 Uiso 1 1 calc R U . . .
C29 C 0.51654(11) 0.2485(3) 0.41764(10) 0.0245(6) Uani 1 1 d . . . . .
H29 H 0.5073 0.3319 0.4208 0.029 Uiso 1 1 calc R U . . .
C30 C 0.55165(10) 0.2193(2) 0.39082(9) 0.0197(5) Uani 1 1 d . . . . .
C31 C 0.57301(11) 0.3206(2) 0.36531(10) 0.0232(5) Uani 1 1 d . . . . .
H31 H 0.5949 0.2809 0.3464 0.028 Uiso 1 1 calc R U . . .
C32 C 0.61607(13) 0.4082(3) 0.40627(12) 0.0380(7) Uani 1 1 d . . . . .
H32A H 0.6326 0.4655 0.3888 0.057 Uiso 1 1 calc R U . . .
H32B H 0.6486 0.3613 0.4332 0.057 Uiso 1 1 calc R U . . .
H32C H 0.5947 0.4542 0.4232 0.057 Uiso 1 1 calc R U . . .
C33 C 0.51996(13) 0.3905(3) 0.32416(11) 0.0349(7) Uani 1 1 d . . . . .
H33A H 0.5345 0.4505 0.3061 0.052 Uiso 1 1 calc R U . . .
H33B H 0.4985 0.4333 0.3419 0.052 Uiso 1 1 calc R U . . .
H33C H 0.4929 0.3326 0.2982 0.052 Uiso 1 1 calc R U . . .
C2 C 0.37202(12) 0.5149(2) 0.45858(10) 0.0273(6) Uani 1 1 d . . . . .
H2 H 0.3867 0.5835 0.4815 0.033 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 N2 1.860(2) . ?
Ge1 N1 1.907(2) . ?
N1 C19 1.381(3) . ?
N1 C23 1.393(3) . ?
N2 C24 1.372(3) . ?
N2 C25 1.436(3) . ?
C23 C24 1.369(3) . ?
C23 C22 1.427(3) . ?
C24 H24 0.9500 . ?
Ge2 N4 1.8723(19) . ?
Ge2 N3 1.907(2) . ?
N3 C1 1.387(3) . ?
N3 C5 1.400(3) . ?
N4 C6 1.378(3) . ?
N4 C7 1.440(3) . ?
C5 C6 1.365(3) . ?
C5 C4 1.432(3) . ?
C6 H6 0.9500 . ?
C26 C27 1.401(3) . ?
C26 C25 1.402(3) . ?
C26 C34 1.523(4) . ?
C34 C38 1.480(11) . ?
C34 C35 1.509(4) . ?
C34 C36 1.532(4) . ?
C34 C37 1.547(12) . ?
C34 H34A 1.0000 . ?
C34 H34B 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 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C1 C2 1.347(4) . ?
C1 H1 0.9500 . ?
C3 C4 1.357(4) . ?
C3 C2 1.423(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C7 C8 1.403(3) . ?
C7 C12 1.404(3) . ?
C8 C9 1.392(3) . ?
C8 C16 1.519(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.524(3) . ?
C13 C15 1.522(4) . ?
C13 C14 1.529(3) . ?
C13 H13 1.0000 . ?
C16 C18 1.527(4) . ?
C16 C17 1.529(4) . ?
C16 H16 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.349(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.427(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.345(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C25 C30 1.407(4) . ?
C27 C28 1.378(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.522(3) . ?
C31 C32 1.523(4) . ?
C31 C33 1.531(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C2 H2 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 Ge1 N1 82.93(9) . . ?
C19 N1 C23 118.7(2) . . ?
C19 N1 Ge1 127.33(17) . . ?
C23 N1 Ge1 113.91(16) . . ?
C24 N2 C25 118.1(2) . . ?
C24 N2 Ge1 115.11(16) . . ?
C25 N2 Ge1 126.61(15) . . ?
C24 C23 N1 112.8(2) . . ?
C24 C23 C22 127.5(2) . . ?
N1 C23 C22 119.6(2) . . ?
C23 C24 N2 115.2(2) . . ?
C23 C24 H24 122.4 . . ?
N2 C24 H24 122.4 . . ?
N4 Ge2 N3 82.28(8) . . ?
C1 N3 C5 118.5(2) . . ?
C1 N3 Ge2 127.09(18) . . ?
C5 N3 Ge2 114.38(15) . . ?
C6 N4 C7 118.41(19) . . ?
C6 N4 Ge2 115.67(15) . . ?
C7 N4 Ge2 125.84(15) . . ?
C6 C5 N3 113.1(2) . . ?
C6 C5 C4 127.4(2) . . ?
N3 C5 C4 119.5(2) . . ?
C5 C6 N4 114.6(2) . . ?
C5 C6 H6 122.7 . . ?
N4 C6 H6 122.7 . . ?
C27 C26 C25 117.8(2) . . ?
C27 C26 C34 120.3(2) . . ?
C25 C26 C34 121.9(2) . . ?
C38 C34 C26 115.7(7) . . ?
C35 C34 C26 110.2(3) . . ?
C35 C34 C36 111.2(3) . . ?
C26 C34 C36 111.8(3) . . ?
C38 C34 C37 110.1(10) . . ?
C26 C34 C37 114.6(8) . . ?
C35 C34 H34A 107.8 . . ?
C26 C34 H34A 107.8 . . ?
C36 C34 H34A 107.8 . . ?
C38 C34 H34B 105.1 . . ?
C26 C34 H34B 105.1 . . ?
C37 C34 H34B 105.1 . . ?
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 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C2 C1 N3 122.2(2) . . ?
C2 C1 H1 118.9 . . ?
N3 C1 H1 118.9 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C8 C7 C12 121.6(2) . . ?
C8 C7 N4 119.4(2) . . ?
C12 C7 N4 119.01(19) . . ?
C9 C8 C7 117.9(2) . . ?
C9 C8 C16 119.7(2) . . ?
C7 C8 C16 122.4(2) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 118.3(2) . . ?
C11 C12 C13 119.4(2) . . ?
C7 C12 C13 122.3(2) . . ?
C15 C13 C12 111.0(2) . . ?
C15 C13 C14 109.9(2) . . ?
C12 C13 C14 112.3(2) . . ?
C15 C13 H13 107.8 . . ?
C12 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C8 C16 C18 111.3(2) . . ?
C8 C16 C17 110.7(2) . . ?
C18 C16 C17 111.2(2) . . ?
C8 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N1 122.2(2) . . ?
C20 C19 H19 118.9 . . ?
N1 C19 H19 118.9 . . ?
C19 C20 C21 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C26 C25 C30 122.1(2) . . ?
C26 C25 N2 119.2(2) . . ?
C30 C25 N2 118.7(2) . . ?
C28 C27 C26 120.9(2) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 117.8(2) . . ?
C29 C30 C31 119.9(2) . . ?
C25 C30 C31 122.3(2) . . ?
C30 C31 C32 112.0(2) . . ?
C30 C31 C33 110.8(2) . . ?
C32 C31 C33 110.8(2) . . ?
C30 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
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 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ge1 N2 C24 -0.71(19) . . . . ?
N1 Ge1 N2 C25 -175.6(2) . . . . ?
C19 N1 C23 C24 -178.9(2) . . . . ?
Ge1 N1 C23 C24 -0.7(3) . . . . ?
C19 N1 C23 C22 -0.6(3) . . . . ?
Ge1 N1 C23 C22 177.51(19) . . . . ?
N1 C23 C24 N2 0.2(4) . . . . ?
C22 C23 C24 N2 -177.9(3) . . . . ?
C25 N2 C24 C23 175.8(2) . . . . ?
Ge1 N2 C24 C23 0.5(3) . . . . ?
N3 Ge2 N4 C6 -1.28(16) . . . . ?
N3 Ge2 N4 C7 175.38(19) . . . . ?
C1 N3 C5 C6 -180.0(2) . . . . ?
Ge2 N3 C5 C6 -1.3(3) . . . . ?
C1 N3 C5 C4 -1.8(3) . . . . ?
Ge2 N3 C5 C4 176.87(17) . . . . ?
N3 C5 C6 N4 0.3(3) . . . . ?
C4 C5 C6 N4 -177.7(2) . . . . ?
C7 N4 C6 C5 -176.0(2) . . . . ?
Ge2 N4 C6 C5 0.9(3) . . . . ?
C27 C26 C34 C38 82.6(14) . . . . ?
C25 C26 C34 C38 -97.4(14) . . . . ?
C27 C26 C34 C35 -75.7(3) . . . . ?
C25 C26 C34 C35 104.3(3) . . . . ?
C27 C26 C34 C36 48.5(4) . . . . ?
C25 C26 C34 C36 -131.5(4) . . . . ?
C27 C26 C34 C37 -47.2(16) . . . . ?
C25 C26 C34 C37 132.8(16) . . . . ?
C5 N3 C1 C2 1.4(3) . . . . ?
Ge2 N3 C1 C2 -177.05(19) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C6 C5 C4 C3 178.6(2) . . . . ?
N3 C5 C4 C3 0.7(4) . . . . ?
C6 N4 C7 C8 -91.5(3) . . . . ?
Ge2 N4 C7 C8 91.9(2) . . . . ?
C6 N4 C7 C12 87.4(3) . . . . ?
Ge2 N4 C7 C12 -89.1(2) . . . . ?
C12 C7 C8 C9 1.3(3) . . . . ?
N4 C7 C8 C9 -179.8(2) . . . . ?
C12 C7 C8 C16 -177.6(2) . . . . ?
N4 C7 C8 C16 1.4(3) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C16 C8 C9 C10 177.2(2) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C7 -0.9(4) . . . . ?
C10 C11 C12 C13 177.5(2) . . . . ?
C8 C7 C12 C11 -0.1(3) . . . . ?
N4 C7 C12 C11 -179.0(2) . . . . ?
C8 C7 C12 C13 -178.4(2) . . . . ?
N4 C7 C12 C13 2.7(3) . . . . ?
C11 C12 C13 C15 -72.7(3) . . . . ?
C7 C12 C13 C15 105.6(3) . . . . ?
C11 C12 C13 C14 50.7(3) . . . . ?
C7 C12 C13 C14 -131.0(2) . . . . ?
C9 C8 C16 C18 68.5(3) . . . . ?
C7 C8 C16 C18 -112.7(3) . . . . ?
C9 C8 C16 C17 -55.7(3) . . . . ?
C7 C8 C16 C17 123.1(3) . . . . ?
C23 N1 C19 C20 0.0(4) . . . . ?
Ge1 N1 C19 C20 -177.83(19) . . . . ?
N1 C19 C20 C21 0.7(4) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C24 C23 C22 C21 178.5(3) . . . . ?
N1 C23 C22 C21 0.5(4) . . . . ?
C27 C26 C25 C30 -0.5(3) . . . . ?
C34 C26 C25 C30 179.5(2) . . . . ?
C27 C26 C25 N2 -179.3(2) . . . . ?
C34 C26 C25 N2 0.7(3) . . . . ?
C24 N2 C25 C26 101.5(3) . . . . ?
Ge1 N2 C25 C26 -83.8(3) . . . . ?
C24 N2 C25 C30 -77.3(3) . . . . ?
Ge1 N2 C25 C30 97.4(2) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C34 C26 C27 C28 179.9(2) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C25 -1.4(4) . . . . ?
C28 C29 C30 C31 177.9(2) . . . . ?
C26 C25 C30 C29 1.3(3) . . . . ?
N2 C25 C30 C29 -179.9(2) . . . . ?
C26 C25 C30 C31 -178.0(2) . . . . ?
N2 C25 C30 C31 0.8(3) . . . . ?
C29 C30 C31 C32 65.3(3) . . . . ?
C25 C30 C31 C32 -115.4(3) . . . . ?
C29 C30 C31 C33 -58.9(3) . . . . ?
C25 C30 C31 C33 120.3(3) . . . . ?
N3 C1 C2 C3 0.1(4) . . . . ?
C4 C3 C2 C1 -1.2(4) . . . . ?

_refine_diff_density_max         1.099
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 953614'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p21c_a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 Cl6 N4 Si2, C7 H8'
_chemical_formula_sum            'C43 H52 Cl6 N4 Si2'
_chemical_formula_weight         893.76

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

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

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

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

_cell_length_a                   14.149(2)
_cell_length_b                   17.560(2)
_cell_length_c                   17.357(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.21(3)
_cell_angle_gamma                90
_cell_volume                     4300.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.0865

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.492
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7966
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52526
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.443
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9483
_reflns_number_gt                7388
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        'SAINT V7.68A'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XSHELL in SHELXTL-97'

_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)+(0.0290P)²+2.7040P] 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         9483
_refine_ls_number_parameters     511
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.67861(3) 0.58451(3) 0.02959(3) 0.01871(11) Uani 1 1 d . . . . .
Cl2 Cl 0.89305(3) 0.59172(3) 0.07219(3) 0.01992(11) Uani 1 1 d . . . . .
Cl3 Cl 0.72459(3) 0.71272(3) 0.14509(3) 0.01964(11) Uani 1 1 d . . . . .
Cl4 Cl 0.77683(3) 0.36503(3) 0.53684(3) 0.01803(11) Uani 1 1 d . . . . .
Cl5 Cl 0.62683(3) 0.48895(3) 0.54857(3) 0.01884(11) Uani 1 1 d . . . . .
Cl6 Cl 0.87042(3) 0.52226(3) 0.53506(3) 0.01771(10) Uani 1 1 d . . . . .
Si1 Si 0.76929(4) 0.59895(3) 0.13198(3) 0.01270(11) Uani 1 1 d . . . . .
Si2 Si 0.74535(3) 0.47336(3) 0.48401(3) 0.01260(11) Uani 1 1 d . . . . .
N1 N 0.85389(10) 0.61265(9) 0.22534(9) 0.0126(3) Uani 1 1 d . . . . .
N2 N 0.72449(10) 0.52383(9) 0.18337(8) 0.0108(3) Uani 1 1 d . . . . .
N3 N 0.71454(10) 0.57252(9) 0.43751(9) 0.0130(3) Uani 1 1 d . . . . .
N4 N 0.73943(10) 0.44199(9) 0.38871(8) 0.0114(3) Uani 1 1 d . . . . .
C1 C 0.91857(13) 0.66880(11) 0.23582(11) 0.0180(4) Uani 1 1 d . . . . .
H1 H 0.9190 0.7088 0.1990 0.022 Uiso 1 1 calc R U . . .
C2 C 0.98388(13) 0.66948(12) 0.29840(11) 0.0184(4) Uani 1 1 d . . . . .
H2 H 1.0291 0.7094 0.3049 0.022 Uiso 1 1 calc R U . . .
C3 C 0.98268(13) 0.61093(11) 0.35202(11) 0.0166(4) Uani 1 1 d . . . . .
H3 H 1.0273 0.6102 0.3957 0.020 Uiso 1 1 calc R U . . .
C4 C 0.91614(12) 0.55388(11) 0.34128(11) 0.0133(4) Uani 1 1 d . . . . .
H4 H 0.9144 0.5135 0.3775 0.016 Uiso 1 1 calc R U . . .
C5 C 0.85153(12) 0.55604(11) 0.27678(10) 0.0119(4) Uani 1 1 d . . . . .
C6 C 0.77309(12) 0.50014(11) 0.25784(10) 0.0110(4) Uani 1 1 d D . . . .
C7 C 0.66208(12) 0.46434(10) 0.14903(10) 0.0115(4) Uani 1 1 d . . . . .
C8 C 0.70353(13) 0.39941(11) 0.11767(10) 0.0129(4) Uani 1 1 d . . . . .
C9 C 0.64484(14) 0.33931(11) 0.09260(11) 0.0171(4) Uani 1 1 d . . . . .
H9 H 0.6721 0.2945 0.0729 0.021 Uiso 1 1 calc R U . . .
C10 C 0.54764(13) 0.34366(11) 0.09593(11) 0.0170(4) Uani 1 1 d . . . . .
H10 H 0.5087 0.3014 0.0808 0.020 Uiso 1 1 calc R U . . .
C11 C 0.50750(13) 0.41004(11) 0.12144(11) 0.0162(4) Uani 1 1 d . . . . .
H11 H 0.4405 0.4135 0.1212 0.019 Uiso 1 1 calc R U . . .
C12 C 0.56268(12) 0.47194(11) 0.14747(10) 0.0126(4) Uani 1 1 d . . . . .
C13 C 0.51231(13) 0.54589(11) 0.16563(11) 0.0154(4) Uani 1 1 d . . . . .
H13 H 0.5614 0.5866 0.1738 0.019 Uiso 1 1 calc R U . . .
C14 C 0.45767(14) 0.54141(12) 0.23849(12) 0.0200(4) Uani 1 1 d . . . . .
H14A H 0.5010 0.5264 0.2825 0.030 Uiso 1 1 calc R U . . .
H14B H 0.4069 0.5036 0.2309 0.030 Uiso 1 1 calc R U . . .
H14C H 0.4302 0.5913 0.2486 0.030 Uiso 1 1 calc R U . . .
C15 C 0.44339(14) 0.56972(12) 0.09651(11) 0.0205(4) Uani 1 1 d . . . . .
H15A H 0.4204 0.6215 0.1049 0.031 Uiso 1 1 calc R U . . .
H15B H 0.3896 0.5345 0.0920 0.031 Uiso 1 1 calc R U . . .
H15C H 0.4766 0.5683 0.0489 0.031 Uiso 1 1 calc R U . . .
C16 C 0.80854(13) 0.39438(11) 0.10378(11) 0.0154(4) Uani 1 1 d . . . . .
H16 H 0.8417 0.4387 0.1300 0.019 Uiso 1 1 calc R U . . .
C17 C 0.85411(14) 0.32135(12) 0.13662(12) 0.0210(4) Uani 1 1 d . . . . .
H17A H 0.8400 0.3157 0.1908 0.032 Uiso 1 1 calc R U . . .
H17B H 0.9229 0.3239 0.1334 0.032 Uiso 1 1 calc R U . . .
H17C H 0.8287 0.2776 0.1068 0.032 Uiso 1 1 calc R U . . .
C18 C 0.82189(14) 0.39973(13) 0.01685(12) 0.0226(5) Uani 1 1 d . . . . .
H18A H 0.8897 0.3992 0.0087 0.034 Uiso 1 1 calc R U . . .
H18B H 0.7936 0.4472 -0.0037 0.034 Uiso 1 1 calc R U . . .
H18C H 0.7909 0.3562 -0.0098 0.034 Uiso 1 1 calc R U . . .
C19 C 0.70896(13) 0.63861(11) 0.47729(11) 0.0164(4) Uani 1 1 d . . . . .
H19 H 0.7278 0.6393 0.5310 0.020 Uiso 1 1 calc R U . . .
C20 C 0.67693(13) 0.70441(11) 0.44216(12) 0.0183(4) Uani 1 1 d . . . . .
H20 H 0.6738 0.7504 0.4707 0.022 Uiso 1 1 calc R U . . .
C21 C 0.64898(13) 0.70250(11) 0.36344(11) 0.0173(4) Uani 1 1 d . . . . .
H21 H 0.6257 0.7473 0.3378 0.021 Uiso 1 1 calc R U . . .
C22 C 0.65527(13) 0.63526(11) 0.32296(11) 0.0151(4) Uani 1 1 d . . . . .
H22 H 0.6367 0.6334 0.2693 0.018 Uiso 1 1 calc R U . . .
C23 C 0.68906(12) 0.57035(11) 0.36165(10) 0.0115(4) Uani 1 1 d . . . . .
C24 C 0.70458(12) 0.49399(10) 0.32576(10) 0.0105(4) Uani 1 1 d D . . . .
C25 C 0.73792(13) 0.36192(11) 0.36527(10) 0.0128(4) Uani 1 1 d . . . . .
C26 C 0.64970(13) 0.32577(11) 0.34938(11) 0.0144(4) Uani 1 1 d . . . . .
C27 C 0.64862(14) 0.25270(11) 0.31826(12) 0.0201(4) Uani 1 1 d . . . . .
H27 H 0.5895 0.2291 0.3038 0.024 Uiso 1 1 calc R U . . .
C28 C 0.73157(14) 0.21372(12) 0.30797(12) 0.0225(5) Uani 1 1 d . . . . .
H28 H 0.7295 0.1643 0.2857 0.027 Uiso 1 1 calc R U . . .
C29 C 0.81749(14) 0.24734(11) 0.33039(12) 0.0190(4) Uani 1 1 d . . . . .
H29 H 0.8742 0.2192 0.3260 0.023 Uiso 1 1 calc R U . . .
C30 C 0.82331(13) 0.32136(11) 0.35920(11) 0.0146(4) Uani 1 1 d . . . . .
C31 C 0.92127(13) 0.35197(11) 0.38563(11) 0.0157(4) Uani 1 1 d . . . . .
H31 H 0.9124 0.4012 0.4132 0.019 Uiso 1 1 calc R U . . .
C32 C 0.98222(13) 0.36787(12) 0.31802(12) 0.0180(4) Uani 1 1 d . . . . .
H32A H 1.0438 0.3882 0.3378 0.027 Uiso 1 1 calc R U . . .
H32B H 0.9501 0.4051 0.2831 0.027 Uiso 1 1 calc R U . . .
H32C H 0.9917 0.3205 0.2898 0.027 Uiso 1 1 calc R U . . .
C33 C 0.97449(14) 0.29691(12) 0.44288(12) 0.0219(4) Uani 1 1 d . . . . .
H33A H 0.9350 0.2858 0.4856 0.033 Uiso 1 1 calc R U . . .
H33B H 1.0339 0.3205 0.4633 0.033 Uiso 1 1 calc R U . . .
H33C H 0.9884 0.2495 0.4162 0.033 Uiso 1 1 calc R U . . .
C34 C 0.55679(13) 0.35868(11) 0.37408(11) 0.0162(4) Uani 1 1 d . . . . .
H34 H 0.5661 0.4144 0.3840 0.019 Uiso 1 1 calc R U . . .
C35 C 0.47327(14) 0.34881(12) 0.31380(12) 0.0222(5) Uani 1 1 d . . . . .
H35A H 0.4179 0.3759 0.3308 0.033 Uiso 1 1 calc R U . . .
H35B H 0.4583 0.2946 0.3077 0.033 Uiso 1 1 calc R U . . .
H35C H 0.4900 0.3697 0.2642 0.033 Uiso 1 1 calc R U . . .
C36 C 0.53291(14) 0.32057(12) 0.44994(12) 0.0219(5) Uani 1 1 d . . . . .
H36A H 0.4774 0.3455 0.4694 0.033 Uiso 1 1 calc R U . . .
H36B H 0.5870 0.3254 0.4882 0.033 Uiso 1 1 calc R U . . .
H36C H 0.5190 0.2665 0.4406 0.033 Uiso 1 1 calc R U . . .
C40T C 0.13615(17) 0.31947(14) 0.10646(14) 0.0336(6) Uani 1 1 d . . . . .
H37A H 0.0709 0.3165 0.0835 0.050 Uiso 1 1 calc R U . . .
H37B H 0.1512 0.2733 0.1366 0.050 Uiso 1 1 calc R U . . .
H37C H 0.1798 0.3241 0.0654 0.050 Uiso 1 1 calc R U . . .
C41T C 0.14624(14) 0.38742(13) 0.15822(13) 0.0257(5) Uani 1 1 d . . . . .
C42T C 0.09464(15) 0.45411(13) 0.14219(13) 0.0271(5) Uani 1 1 d . . . . .
H42 H 0.0512 0.4562 0.0979 0.033 Uiso 1 1 calc R U . . .
C43T C 0.10578(16) 0.51696(14) 0.18965(13) 0.0314(5) Uani 1 1 d . . . . .
H43 H 0.0702 0.5619 0.1777 0.038 Uiso 1 1 calc R U . . .
C44T C 0.16878(16) 0.51476(15) 0.25479(14) 0.0326(6) Uani 1 1 d . . . . .
H44 H 0.1762 0.5578 0.2878 0.039 Uiso 1 1 calc R U . . .
C45T C 0.22014(16) 0.44985(17) 0.27100(14) 0.0366(6) Uani 1 1 d . . . . .
H45 H 0.2638 0.4482 0.3152 0.044 Uiso 1 1 calc R U . . .
C46T C 0.20914(15) 0.38704(15) 0.22393(13) 0.0331(6) Uani 1 1 d . . . . .
H46 H 0.2451 0.3425 0.2364 0.040 Uiso 1 1 calc R U . . .
H6 H 0.7990(17) 0.4483(12) 0.2551(14) 0.040 Uiso 1 1 d D U . . .
H24 H 0.6423(15) 0.4767(14) 0.3014(14) 0.040 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si1 2.1294(9) . ?
Cl2 Si1 2.1038(8) . ?
Cl3 Si1 2.1130(8) . ?
Cl4 Si2 2.1443(7) . ?
Cl5 Si2 2.1020(9) . ?
Cl6 Si2 2.1033(8) . ?
Si1 N2 1.7380(16) . ?
Si1 N1 1.9574(17) . ?
Si2 N4 1.7396(16) . ?
Si2 N3 1.9550(17) . ?
N1 C5 1.338(2) . ?
N1 C1 1.348(2) . ?
N2 C7 1.466(2) . ?
N2 C6 1.479(2) . ?
N3 C23 1.340(2) . ?
N3 C19 1.356(2) . ?
N4 C25 1.463(2) . ?
N4 C24 1.480(2) . ?
C1 C2 1.374(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.500(3) . ?
C6 C24 1.584(2) . ?
C6 H6 0.98(2) . ?
C7 C8 1.410(3) . ?
C7 C12 1.411(2) . ?
C8 C9 1.393(3) . ?
C8 C16 1.525(2) . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.525(3) . ?
C13 C14 1.532(3) . ?
C13 C15 1.547(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.527(3) . ?
C16 C18 1.537(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.368(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.502(3) . ?
C24 H24 1.00(2) . ?
C25 C26 1.409(3) . ?
C25 C30 1.413(3) . ?
C26 C27 1.392(3) . ?
C26 C34 1.526(3) . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.525(3) . ?
C31 C32 1.532(3) . ?
C31 C33 1.543(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.530(3) . ?
C34 C36 1.537(3) . ?
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 . ?
C40T C41T 1.494(3) . ?
C40T H37A 0.9800 . ?
C40T H37B 0.9800 . ?
C40T H37C 0.9800 . ?
C41T C46T 1.394(3) . ?
C41T C42T 1.397(3) . ?
C42T C43T 1.379(3) . ?
C42T H42 0.9500 . ?
C43T C44T 1.388(3) . ?
C43T H43 0.9500 . ?
C44T C45T 1.370(4) . ?
C44T H44 0.9500 . ?
C45T C46T 1.375(4) . ?
C45T H45 0.9500 . ?
C46T H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si1 N1 83.82(7) . . ?
N2 Si1 Cl2 123.75(6) . . ?
N1 Si1 Cl2 86.29(5) . . ?
N2 Si1 Cl3 122.62(6) . . ?
N1 Si1 Cl3 87.95(5) . . ?
Cl2 Si1 Cl3 112.13(3) . . ?
N2 Si1 Cl1 96.77(5) . . ?
N1 Si1 Cl1 179.30(6) . . ?
Cl2 Si1 Cl1 93.07(3) . . ?
Cl3 Si1 Cl1 92.04(3) . . ?
N4 Si2 N3 84.01(7) . . ?
N4 Si2 Cl5 124.29(6) . . ?
N3 Si2 Cl5 86.65(5) . . ?
N4 Si2 Cl6 120.68(6) . . ?
N3 Si2 Cl6 88.03(5) . . ?
Cl5 Si2 Cl6 113.69(3) . . ?
N4 Si2 Cl4 96.87(6) . . ?
N3 Si2 Cl4 178.72(5) . . ?
Cl5 Si2 Cl4 92.09(3) . . ?
Cl6 Si2 Cl4 92.30(3) . . ?
C5 N1 C1 120.20(16) . . ?
C5 N1 Si1 114.66(12) . . ?
C1 N1 Si1 124.70(13) . . ?
C7 N2 C6 112.49(14) . . ?
C7 N2 Si1 124.31(12) . . ?
C6 N2 Si1 119.90(11) . . ?
C23 N3 C19 120.22(16) . . ?
C23 N3 Si2 114.59(13) . . ?
C19 N3 Si2 124.87(13) . . ?
C25 N4 C24 112.96(14) . . ?
C25 N4 Si2 124.56(12) . . ?
C24 N4 Si2 119.78(12) . . ?
N1 C1 C2 121.58(18) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 118.90(18) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.33(18) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.37(18) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.63(17) . . ?
N1 C5 C6 113.21(16) . . ?
C4 C5 C6 126.14(17) . . ?
N2 C6 C5 107.26(15) . . ?
N2 C6 C24 113.52(14) . . ?
C5 C6 C24 111.41(15) . . ?
N2 C6 H6 111.6(15) . . ?
C5 C6 H6 110.1(14) . . ?
C24 C6 H6 103.0(15) . . ?
C8 C7 C12 120.76(17) . . ?
C8 C7 N2 118.57(15) . . ?
C12 C7 N2 120.67(16) . . ?
C9 C8 C7 118.57(17) . . ?
C9 C8 C16 118.17(17) . . ?
C7 C8 C16 123.07(16) . . ?
C10 C9 C8 121.13(18) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.53(18) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 121.82(17) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 117.78(17) . . ?
C11 C12 C13 118.14(16) . . ?
C7 C12 C13 123.84(16) . . ?
C12 C13 C14 113.50(16) . . ?
C12 C13 C15 110.33(15) . . ?
C14 C13 C15 109.06(15) . . ?
C12 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 C17 112.28(16) . . ?
C8 C16 C18 110.05(16) . . ?
C17 C16 C18 109.81(16) . . ?
C8 C16 H16 108.2 . . ?
C17 C16 H16 108.2 . . ?
C18 C16 H16 108.2 . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 121.72(18) . . ?
N3 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C21 118.50(18) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 119.68(18) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 119.23(18) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N3 C23 C22 120.64(17) . . ?
N3 C23 C24 113.34(16) . . ?
C22 C23 C24 125.98(16) . . ?
N4 C24 C23 107.18(14) . . ?
N4 C24 C6 113.74(14) . . ?
C23 C24 C6 111.35(14) . . ?
N4 C24 H24 111.2(14) . . ?
C23 C24 H24 107.2(14) . . ?
C6 C24 H24 106.0(15) . . ?
C26 C25 C30 120.54(17) . . ?
C26 C25 N4 118.80(16) . . ?
C30 C25 N4 120.66(16) . . ?
C27 C26 C25 118.39(17) . . ?
C27 C26 C34 118.23(17) . . ?
C25 C26 C34 122.91(17) . . ?
C28 C27 C26 121.44(19) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 119.36(19) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.84(18) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 117.95(17) . . ?
C29 C30 C31 117.73(17) . . ?
C25 C30 C31 124.26(17) . . ?
C30 C31 C32 112.58(16) . . ?
C30 C31 C33 111.27(16) . . ?
C32 C31 C33 109.39(15) . . ?
C30 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
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 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 C35 113.78(17) . . ?
C26 C34 C36 108.90(16) . . ?
C35 C34 C36 109.23(16) . . ?
C26 C34 H34 108.3 . . ?
C35 C34 H34 108.3 . . ?
C36 C34 H34 108.3 . . ?
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 . . ?
C41T C40T H37A 109.5 . . ?
C41T C40T H37B 109.5 . . ?
H37A C40T H37B 109.5 . . ?
C41T C40T H37C 109.5 . . ?
H37A C40T H37C 109.5 . . ?
H37B C40T H37C 109.5 . . ?
C46T C41T C42T 117.4(2) . . ?
C46T C41T C40T 121.0(2) . . ?
C42T C41T C40T 121.6(2) . . ?
C43T C42T C41T 121.1(2) . . ?
C43T C42T H42 119.4 . . ?
C41T C42T H42 119.4 . . ?
C42T C43T C44T 120.2(2) . . ?
C42T C43T H43 119.9 . . ?
C44T C43T H43 119.9 . . ?
C45T C44T C43T 119.3(2) . . ?
C45T C44T H44 120.3 . . ?
C43T C44T H44 120.3 . . ?
C44T C45T C46T 120.7(2) . . ?
C44T C45T H45 119.7 . . ?
C46T C45T H45 119.7 . . ?
C45T C46T C41T 121.3(2) . . ?
C45T C46T H46 119.3 . . ?
C41T C46T H46 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Si1 N2 C7 -166.45(14) . . . . ?
Cl2 Si1 N2 C7 -85.12(14) . . . . ?
Cl3 Si1 N2 C7 109.98(13) . . . . ?
Cl1 Si1 N2 C7 13.17(14) . . . . ?
N1 Si1 N2 C6 -8.54(13) . . . . ?
Cl2 Si1 N2 C6 72.79(14) . . . . ?
Cl3 Si1 N2 C6 -92.11(13) . . . . ?
Cl1 Si1 N2 C6 171.08(12) . . . . ?
N3 Si2 N4 C25 -168.25(15) . . . . ?
Cl5 Si2 N4 C25 -86.45(15) . . . . ?
Cl6 Si2 N4 C25 107.63(14) . . . . ?
Cl4 Si2 N4 C25 10.83(14) . . . . ?
N3 Si2 N4 C24 -8.19(13) . . . . ?
Cl5 Si2 N4 C24 73.62(14) . . . . ?
Cl6 Si2 N4 C24 -92.31(13) . . . . ?
Cl4 Si2 N4 C24 170.89(12) . . . . ?
C5 N1 C1 C2 0.6(3) . . . . ?
Si1 N1 C1 C2 -171.47(15) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C1 N1 C5 C4 -0.6(3) . . . . ?
Si1 N1 C5 C4 172.20(13) . . . . ?
C1 N1 C5 C6 177.84(16) . . . . ?
Si1 N1 C5 C6 -9.37(19) . . . . ?
C3 C4 C5 N1 0.3(3) . . . . ?
C3 C4 C5 C6 -177.96(17) . . . . ?
C7 N2 C6 C5 165.93(14) . . . . ?
Si1 N2 C6 C5 5.58(19) . . . . ?
C7 N2 C6 C24 -70.56(19) . . . . ?
Si1 N2 C6 C24 129.08(13) . . . . ?
N1 C5 C6 N2 3.1(2) . . . . ?
C4 C5 C6 N2 -178.61(17) . . . . ?
N1 C5 C6 C24 -121.73(16) . . . . ?
C4 C5 C6 C24 56.6(2) . . . . ?
C6 N2 C7 C8 -71.8(2) . . . . ?
Si1 N2 C7 C8 87.50(19) . . . . ?
C6 N2 C7 C12 108.13(18) . . . . ?
Si1 N2 C7 C12 -92.53(19) . . . . ?
C12 C7 C8 C9 -6.8(3) . . . . ?
N2 C7 C8 C9 173.19(16) . . . . ?
C12 C7 C8 C16 168.08(17) . . . . ?
N2 C7 C8 C16 -12.0(3) . . . . ?
C7 C8 C9 C10 2.0(3) . . . . ?
C16 C8 C9 C10 -173.10(17) . . . . ?
C8 C9 C10 C11 2.8(3) . . . . ?
C9 C10 C11 C12 -3.0(3) . . . . ?
C10 C11 C12 C7 -1.6(3) . . . . ?
C10 C11 C12 C13 173.03(17) . . . . ?
C8 C7 C12 C11 6.6(3) . . . . ?
N2 C7 C12 C11 -173.41(16) . . . . ?
C8 C7 C12 C13 -167.77(17) . . . . ?
N2 C7 C12 C13 12.3(3) . . . . ?
C11 C12 C13 C14 70.9(2) . . . . ?
C7 C12 C13 C14 -114.8(2) . . . . ?
C11 C12 C13 C15 -51.9(2) . . . . ?
C7 C12 C13 C15 122.43(19) . . . . ?
C9 C8 C16 C17 -54.5(2) . . . . ?
C7 C8 C16 C17 130.59(19) . . . . ?
C9 C8 C16 C18 68.1(2) . . . . ?
C7 C8 C16 C18 -106.8(2) . . . . ?
C23 N3 C19 C20 0.5(3) . . . . ?
Si2 N3 C19 C20 -172.68(14) . . . . ?
N3 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C19 N3 C23 C22 -1.0(3) . . . . ?
Si2 N3 C23 C22 172.84(13) . . . . ?
C19 N3 C23 C24 176.85(15) . . . . ?
Si2 N3 C23 C24 -9.30(18) . . . . ?
C21 C22 C23 N3 0.6(3) . . . . ?
C21 C22 C23 C24 -176.96(17) . . . . ?
C25 N4 C24 C23 167.42(14) . . . . ?
Si2 N4 C24 C23 5.17(18) . . . . ?
C25 N4 C24 C6 -69.06(18) . . . . ?
Si2 N4 C24 C6 128.69(14) . . . . ?
N3 C23 C24 N4 3.23(19) . . . . ?
C22 C23 C24 N4 -179.05(16) . . . . ?
N3 C23 C24 C6 -121.75(16) . . . . ?
C22 C23 C24 C6 56.0(2) . . . . ?
N2 C6 C24 N4 155.94(15) . . . . ?
C5 C6 C24 N4 -82.85(19) . . . . ?
N2 C6 C24 C23 -82.84(18) . . . . ?
C5 C6 C24 C23 38.4(2) . . . . ?
C24 N4 C25 C26 -68.4(2) . . . . ?
Si2 N4 C25 C26 92.82(19) . . . . ?
C24 N4 C25 C30 112.03(18) . . . . ?
Si2 N4 C25 C30 -86.7(2) . . . . ?
C30 C25 C26 C27 -8.1(3) . . . . ?
N4 C25 C26 C27 172.37(17) . . . . ?
C30 C25 C26 C34 163.88(17) . . . . ?
N4 C25 C26 C34 -15.7(3) . . . . ?
C25 C26 C27 C28 4.5(3) . . . . ?
C34 C26 C27 C28 -167.81(19) . . . . ?
C26 C27 C28 C29 1.3(3) . . . . ?
C27 C28 C29 C30 -3.7(3) . . . . ?
C28 C29 C30 C25 0.2(3) . . . . ?
C28 C29 C30 C31 177.38(18) . . . . ?
C26 C25 C30 C29 5.8(3) . . . . ?
N4 C25 C30 C29 -174.68(16) . . . . ?
C26 C25 C30 C31 -171.24(17) . . . . ?
N4 C25 C30 C31 8.3(3) . . . . ?
C29 C30 C31 C32 71.3(2) . . . . ?
C25 C30 C31 C32 -111.6(2) . . . . ?
C29 C30 C31 C33 -51.9(2) . . . . ?
C25 C30 C31 C33 125.1(2) . . . . ?
C27 C26 C34 C35 -47.3(2) . . . . ?
C25 C26 C34 C35 140.69(19) . . . . ?
C27 C26 C34 C36 74.8(2) . . . . ?
C25 C26 C34 C36 -97.2(2) . . . . ?
C46T C41T C42T C43T 0.0(3) . . . . ?
C40T C41T C42T C43T -178.8(2) . . . . ?
C41T C42T C43T C44T -0.2(3) . . . . ?
C42T C43T C44T C45T 0.5(3) . . . . ?
C43T C44T C45T C46T -0.6(3) . . . . ?
C44T C45T C46T C41T 0.5(3) . . . . ?
C42T C41T C46T C45T -0.2(3) . . . . ?
C40T C41T C46T C45T 178.7(2) . . . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.062

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 953615'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p2_a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H23 Cl3 N2 Si'
_chemical_formula_sum            'C18 H23 Cl3 N2 Si'
_chemical_formula_weight         401.82

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.984(2)
_cell_length_b                   13.987(2)
_cell_length_c                   14.110(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1970.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.499
_cell_measurement_theta_max      28.986

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.529
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8083
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55923
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_max         29.134
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5318
_reflns_number_gt                5131
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        'SAINT V7.68A'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XSHELL in SHELXTL-97'

_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)+(0.0550P)²+0.4465P] 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   0.34(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5318
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
Cl1 Cl 0.67351(6) 0.86966(5) 0.26962(4) 0.03129(14) Uani 1 1 d . . . . .
Cl2 Cl 0.40956(6) 0.96537(5) 0.32703(4) 0.03138(14) Uani 1 1 d . . . . .
Cl3 Cl 0.62253(7) 1.11445(5) 0.26947(4) 0.03527(15) Uani 1 1 d . . . . .
Si1 Si 0.61950(6) 0.98988(4) 0.35104(4) 0.02106(13) Uani 1 1 d . . . . .
N1 N 0.81082(19) 1.00905(13) 0.37711(12) 0.0210(4) Uani 1 1 d . . . . .
N2 N 0.60655(18) 0.99015(13) 0.47242(11) 0.0179(3) Uani 1 1 d . . . . .
C1 C 0.9090(2) 1.01516(17) 0.31089(16) 0.0267(4) Uani 1 1 d . . . . .
H1 H 0.8857 1.0141 0.2456 0.032 Uiso 1 1 calc R U . . .
C2 C 1.0407(2) 1.02278(18) 0.33615(18) 0.0286(5) Uani 1 1 d . . . . .
H2 H 1.1084 1.0266 0.2890 0.034 Uiso 1 1 calc R U . . .
C3 C 1.0745(2) 1.02485(18) 0.43180(18) 0.0285(5) Uani 1 1 d . . . . .
H3 H 1.1657 1.0288 0.4505 0.034 Uiso 1 1 calc R U . . .
C4 C 0.9747(2) 1.02119(17) 0.49909(17) 0.0249(4) Uani 1 1 d . . . . .
H4 H 0.9957 1.0246 0.5647 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8429(2) 1.01242(15) 0.46910(15) 0.0196(4) Uani 1 1 d . . . . .
C6 C 0.7240(2) 1.00293(16) 0.53181(14) 0.0197(4) Uani 1 1 d . . . . .
H6A H 0.7350 0.9472 0.5744 0.024 Uiso 1 1 calc R U . . .
H6B H 0.7138 1.0610 0.5713 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4874(2) 0.97350(15) 0.52792(14) 0.0184(4) Uani 1 1 d . . . . .
C8 C 0.4525(2) 0.87934(15) 0.55125(14) 0.0192(4) Uani 1 1 d . . . . .
C9 C 0.3357(2) 0.86421(17) 0.60328(15) 0.0237(4) Uani 1 1 d . . . . .
H9 H 0.3089 0.8007 0.6179 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2581(2) 0.94010(18) 0.63401(16) 0.0256(4) Uani 1 1 d . . . . .
H10 H 0.1785 0.9287 0.6690 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2973(2) 1.03317(18) 0.61338(16) 0.0250(4) Uani 1 1 d . . . . .
H11 H 0.2452 1.0851 0.6363 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4117(2) 1.05185(16) 0.55964(14) 0.0216(4) Uani 1 1 d . . . . .
C13 C 0.4505(3) 1.15465(17) 0.53691(18) 0.0269(5) Uani 1 1 d . . . . .
H13 H 0.5366 1.1528 0.5008 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4757(3) 1.2112(2) 0.6283(2) 0.0392(6) Uani 1 1 d . . . . .
H14A H 0.5119 1.2743 0.6124 0.059 Uiso 1 1 calc R U . . .
H14B H 0.5401 1.1766 0.6679 0.059 Uiso 1 1 calc R U . . .
H14C H 0.3913 1.2187 0.6629 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3459(3) 1.2040(2) 0.4739(2) 0.0420(7) Uani 1 1 d . . . . .
H15A H 0.3792 1.2670 0.4547 0.063 Uiso 1 1 calc R U . . .
H15B H 0.2622 1.2115 0.5093 0.063 Uiso 1 1 calc R U . . .
H15C H 0.3296 1.1649 0.4174 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5364(2) 0.79394(16) 0.52126(16) 0.0217(4) Uani 1 1 d . . . . .
H16 H 0.6163 0.8187 0.4863 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5870(3) 0.73755(18) 0.60701(18) 0.0311(5) Uani 1 1 d . . . . .
H17A H 0.6525 0.6898 0.5861 0.047 Uiso 1 1 calc R U . . .
H17B H 0.5115 0.7053 0.6378 0.047 Uiso 1 1 calc R U . . .
H17C H 0.6295 0.7814 0.6521 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4576(3) 0.72894(18) 0.45328(19) 0.0304(5) Uani 1 1 d . . . . .
H18A H 0.4282 0.7662 0.3982 0.046 Uiso 1 1 calc R U . . .
H18B H 0.3791 0.7029 0.4861 0.046 Uiso 1 1 calc R U . . .
H18C H 0.5151 0.6763 0.4322 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si1 2.1067(9) . ?
Cl2 Si1 2.1508(9) . ?
Cl3 Si1 2.0885(8) . ?
Si1 N2 1.7175(17) . ?
Si1 N1 1.964(2) . ?
N1 C5 1.338(3) . ?
N1 C1 1.357(3) . ?
N2 C7 1.443(3) . ?
N2 C6 1.452(3) . ?
C1 C2 1.366(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.487(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.402(3) . ?
C7 C12 1.404(3) . ?
C8 C9 1.395(3) . ?
C8 C16 1.519(3) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.523(3) . ?
C13 C14 1.533(4) . ?
C13 C15 1.535(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.530(3) . ?
C16 C18 1.538(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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 Si1 N1 83.46(8) . . ?
N2 Si1 Cl3 123.28(7) . . ?
N1 Si1 Cl3 88.58(6) . . ?
N2 Si1 Cl1 124.39(7) . . ?
N1 Si1 Cl1 87.84(6) . . ?
Cl3 Si1 Cl1 111.20(4) . . ?
N2 Si1 Cl2 94.82(7) . . ?
N1 Si1 Cl2 177.85(6) . . ?
Cl3 Si1 Cl2 93.45(3) . . ?
Cl1 Si1 Cl2 92.08(3) . . ?
C5 N1 C1 119.5(2) . . ?
C5 N1 Si1 114.81(15) . . ?
C1 N1 Si1 125.62(15) . . ?
C7 N2 C6 111.85(15) . . ?
C7 N2 Si1 127.07(14) . . ?
C6 N2 Si1 120.99(14) . . ?
N1 C1 C2 121.4(2) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.7(2) . . ?
N1 C5 C6 112.52(18) . . ?
C4 C5 C6 125.72(19) . . ?
N2 C6 C5 108.20(16) . . ?
N2 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N2 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C8 C7 C12 121.66(19) . . ?
C8 C7 N2 118.94(18) . . ?
C12 C7 N2 119.37(19) . . ?
C9 C8 C7 118.3(2) . . ?
C9 C8 C16 119.2(2) . . ?
C7 C8 C16 122.46(19) . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 121.3(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 117.9(2) . . ?
C11 C12 C13 119.9(2) . . ?
C7 C12 C13 122.2(2) . . ?
C12 C13 C14 110.6(2) . . ?
C12 C13 C15 111.9(2) . . ?
C14 C13 C15 111.6(2) . . ?
C12 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 C17 111.54(19) . . ?
C8 C16 C18 110.90(19) . . ?
C17 C16 C18 110.9(2) . . ?
C8 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Si1 N2 C7 -176.12(19) . . . . ?
Cl3 Si1 N2 C7 99.91(18) . . . . ?
Cl1 Si1 N2 C7 -93.27(18) . . . . ?
Cl2 Si1 N2 C7 2.58(18) . . . . ?
N1 Si1 N2 C6 0.29(17) . . . . ?
Cl3 Si1 N2 C6 -83.68(17) . . . . ?
Cl1 Si1 N2 C6 83.14(17) . . . . ?
Cl2 Si1 N2 C6 178.99(16) . . . . ?
C5 N1 C1 C2 1.3(3) . . . . ?
Si1 N1 C1 C2 -175.97(18) . . . . ?
N1 C1 C2 C3 -0.4(4) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C1 N1 C5 C4 -0.6(3) . . . . ?
Si1 N1 C5 C4 177.00(17) . . . . ?
C1 N1 C5 C6 -178.9(2) . . . . ?
Si1 N1 C5 C6 -1.3(2) . . . . ?
C3 C4 C5 N1 -1.1(3) . . . . ?
C3 C4 C5 C6 177.0(2) . . . . ?
C7 N2 C6 C5 175.88(17) . . . . ?
Si1 N2 C6 C5 -1.0(2) . . . . ?
N1 C5 C6 N2 1.5(3) . . . . ?
C4 C5 C6 N2 -176.8(2) . . . . ?
C6 N2 C7 C8 -90.0(2) . . . . ?
Si1 N2 C7 C8 86.6(2) . . . . ?
C6 N2 C7 C12 88.0(2) . . . . ?
Si1 N2 C7 C12 -95.3(2) . . . . ?
C12 C7 C8 C9 3.3(3) . . . . ?
N2 C7 C8 C9 -178.73(18) . . . . ?
C12 C7 C8 C16 -177.28(19) . . . . ?
N2 C7 C8 C16 0.7(3) . . . . ?
C7 C8 C9 C10 -2.1(3) . . . . ?
C16 C8 C9 C10 178.4(2) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 1.9(3) . . . . ?
C10 C11 C12 C7 -0.8(3) . . . . ?
C10 C11 C12 C13 179.0(2) . . . . ?
C8 C7 C12 C11 -1.8(3) . . . . ?
N2 C7 C12 C11 -179.81(18) . . . . ?
C8 C7 C12 C13 178.4(2) . . . . ?
N2 C7 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 60.4(3) . . . . ?
C7 C12 C13 C14 -119.9(2) . . . . ?
C11 C12 C13 C15 -64.7(3) . . . . ?
C7 C12 C13 C15 115.1(3) . . . . ?
C9 C8 C16 C17 -60.7(3) . . . . ?
C7 C8 C16 C17 119.9(2) . . . . ?
C9 C8 C16 C18 63.5(3) . . . . ?
C7 C8 C16 C18 -115.9(2) . . . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 953616'
