#------------------------------------------------------------------------------
#$Date: 2019-02-05 01:30:06 +0200 (Tue, 05 Feb 2019) $
#$Revision: 213486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/05/1550546.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1550546
loop_
_publ_author_name
'Jones, Cameron'
'Dange, Deepak'
'Gair, Andrew'
'Jones, Dafydd'
'Juckel, Martin'
'Aldridge, Simon'
_publ_section_title
;
 Acyclic 1,2-Dimagnesioethanes/-ethene Derived from Magnesium(I)
 Compounds: Multipurpose Reagents for Organometallic Synthesis
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00200F
_journal_year                    2019
_chemical_formula_sum            'C93 H114 B2 Cd2 N6 Si2'
_chemical_formula_weight         1618.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.733(3)
_cell_length_b                   27.815(6)
_cell_length_c                   11.021(2)
_cell_measurement_reflns_used    7903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.93
_cell_volume                     4516.4(16)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29143
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.248
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.930
_diffrn_source                   'Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.9378
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.969
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Flack x determined using 3178 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7903
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0645P)²+4.9816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                7536
_reflns_number_total             7903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00200f2.cif
_cod_data_source_block           Cj1322
_cod_database_code               1550546
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.938
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.50262(3) 0.45269(2) 0.30698(3) 0.02272(13) Uani 1 1 d . . . . .
Si1 Si 0.41806(10) 0.34678(5) 0.37247(13) 0.0211(3) Uani 1 1 d . . . . .
N1 N 0.5938(3) 0.30967(16) 0.1743(4) 0.0210(9) Uani 1 1 d . . . . .
C1 C 0.5301(4) 0.2763(2) 0.1204(5) 0.0232(11) Uani 1 1 d . . . . .
B1 B 0.5795(4) 0.3550(2) 0.2410(6) 0.0235(12) Uani 1 1 d . . . . .
N2 N 0.6712(3) 0.37563(16) 0.2394(4) 0.0226(10) Uani 1 1 d . . . . .
C2 C 0.4756(3) 0.2924(2) 0.0227(5) 0.0235(12) Uani 1 1 d . . . . .
N3 N 0.5044(4) 0.37628(13) 0.2964(4) 0.0223(8) Uani 1 1 d . . . . .
C3 C 0.4179(4) 0.2592(2) -0.0324(6) 0.0306(13) Uani 1 1 d . . . . .
H3 H 0.378377 0.269392 -0.095436 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4173(4) 0.2116(2) 0.0037(6) 0.0365(15) Uani 1 1 d . . . . .
H4 H 0.378714 0.189299 -0.036436 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4722(4) 0.1960(2) 0.0973(6) 0.0299(13) Uani 1 1 d . . . . .
H5 H 0.471088 0.163155 0.120507 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5293(4) 0.2279(2) 0.1583(5) 0.0245(12) Uani 1 1 d . . . . .
C7 C 0.5908(4) 0.2090(2) 0.2583(6) 0.0287(12) Uani 1 1 d . . . . .
H7 H 0.616629 0.237206 0.302708 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5384(5) 0.1779(2) 0.3499(6) 0.0349(14) Uani 1 1 d . . . . .
H8A H 0.488749 0.196762 0.385007 0.052 Uiso 1 1 calc R U . . .
H8B H 0.579597 0.167478 0.414569 0.052 Uiso 1 1 calc R U . . .
H8C H 0.513502 0.149657 0.308476 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6704(5) 0.1800(2) 0.2039(6) 0.0370(14) Uani 1 1 d . . . . .
H9A H 0.647166 0.150359 0.167346 0.056 Uiso 1 1 calc R U . . .
H9B H 0.713771 0.171977 0.268246 0.056 Uiso 1 1 calc R U . . .
H9C H 0.700879 0.199320 0.141652 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4817(4) 0.3434(2) -0.0255(5) 0.0258(12) Uani 1 1 d . . . . .
H10 H 0.499094 0.364811 0.043492 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3922(5) 0.3623(3) -0.0786(7) 0.0461(18) Uani 1 1 d . . . . .
H11A H 0.383541 0.349012 -0.160157 0.069 Uiso 1 1 calc R U . . .
H11B H 0.394360 0.397421 -0.083025 0.069 Uiso 1 1 calc R U . . .
H11C H 0.341677 0.352378 -0.026437 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5565(4) 0.3461(2) -0.1203(7) 0.0386(15) Uani 1 1 d . . . . .
H12A H 0.614414 0.336700 -0.083431 0.058 Uiso 1 1 calc R U . . .
H12B H 0.561068 0.379070 -0.150995 0.058 Uiso 1 1 calc R U . . .
H12C H 0.542352 0.324267 -0.187453 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6849(4) 0.3058(2) 0.1408(5) 0.0254(12) Uani 1 1 d . . . . .
H13 H 0.710479 0.279564 0.097408 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7309(4) 0.3445(2) 0.1791(6) 0.0263(12) Uani 1 1 d . . . . .
H14 H 0.793875 0.349977 0.167189 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6985(4) 0.42385(19) 0.2663(5) 0.0222(11) Uani 1 1 d . . . . .
C16 C 0.7134(4) 0.4370(2) 0.3894(5) 0.0248(12) Uani 1 1 d . . . . .
C17 C 0.7425(4) 0.4837(2) 0.4122(6) 0.0312(14) Uani 1 1 d . . . . .
H17 H 0.752580 0.493744 0.493545 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7569(4) 0.5159(2) 0.3183(7) 0.0346(14) Uani 1 1 d . . . . .
H18 H 0.778382 0.547361 0.335672 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7402(4) 0.5026(3) 0.1989(5) 0.0342(12) Uani 1 1 d . . . . .
H19 H 0.749513 0.525291 0.135635 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7098(4) 0.4564(2) 0.1708(5) 0.0262(12) Uani 1 1 d . . . . .
C21 C 0.6910(5) 0.4423(2) 0.0400(5) 0.0340(14) Uani 1 1 d . . . . .
H21 H 0.666177 0.408881 0.039617 0.041 Uiso 1 1 calc R U . . .
C22 C 0.6205(6) 0.4756(3) -0.0193(7) 0.0506(19) Uani 1 1 d . . . . .
H22A H 0.564821 0.475625 0.029421 0.076 Uiso 1 1 calc R U . . .
H22B H 0.606761 0.463971 -0.101258 0.076 Uiso 1 1 calc R U . . .
H22C H 0.644811 0.508306 -0.023944 0.076 Uiso 1 1 calc R U . . .
C23 C 0.7782(6) 0.4426(3) -0.0344(7) 0.056(2) Uani 1 1 d . . . . .
H23A H 0.803339 0.475239 -0.036147 0.084 Uiso 1 1 calc R U . . .
H23B H 0.765052 0.432079 -0.117389 0.084 Uiso 1 1 calc R U . . .
H23C H 0.822413 0.420712 0.002537 0.084 Uiso 1 1 calc R U . . .
C24 C 0.6997(5) 0.4003(2) 0.4899(6) 0.0293(14) Uani 1 1 d . . . . .
H24 H 0.643347 0.381672 0.470964 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7789(5) 0.3646(3) 0.4956(7) 0.0457(17) Uani 1 1 d . . . . .
H25A H 0.785174 0.348346 0.417098 0.069 Uiso 1 1 calc R U . . .
H25B H 0.767112 0.340659 0.558964 0.069 Uiso 1 1 calc R U . . .
H25C H 0.835119 0.381893 0.514354 0.069 Uiso 1 1 calc R U . . .
C26 C 0.6874(5) 0.4233(3) 0.6160(6) 0.0404(16) Uani 1 1 d . . . . .
H26A H 0.744308 0.438682 0.640893 0.061 Uiso 1 1 calc R U . . .
H26B H 0.670994 0.398438 0.675004 0.061 Uiso 1 1 calc R U . . .
H26C H 0.639124 0.447511 0.612305 0.061 Uiso 1 1 calc R U . . .
C27 C 0.3248(4) 0.3221(2) 0.2755(5) 0.0252(12) Uani 1 1 d . . . . .
C28 C 0.2647(5) 0.3531(3) 0.2139(6) 0.0363(16) Uani 1 1 d . . . . .
H28 H 0.271702 0.386886 0.222441 0.044 Uiso 1 1 calc R U . . .
C29 C 0.1947(4) 0.3351(3) 0.1401(6) 0.0436(17) Uani 1 1 d . . . . .
H29 H 0.154896 0.356680 0.099607 0.052 Uiso 1 1 calc R U . . .
C30 C 0.1838(4) 0.2865(3) 0.1266(6) 0.0427(17) Uani 1 1 d . . . . .
H30 H 0.136001 0.274336 0.077564 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2416(4) 0.2554(3) 0.1834(6) 0.0395(16) Uani 1 1 d . . . . .
H31 H 0.234331 0.221722 0.172352 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3113(4) 0.2725(2) 0.2574(6) 0.0301(13) Uani 1 1 d . . . . .
H32 H 0.350424 0.250175 0.296519 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4595(4) 0.2975(2) 0.4750(6) 0.0262(13) Uani 1 1 d . . . . .
C34 C 0.3947(5) 0.2721(2) 0.5446(5) 0.0300(13) Uani 1 1 d . . . . .
H34 H 0.331796 0.277346 0.530884 0.036 Uiso 1 1 calc R U . . .
C35 C 0.4221(5) 0.2391(2) 0.6338(6) 0.0364(15) Uani 1 1 d . . . . .
H35 H 0.377758 0.222393 0.680019 0.044 Uiso 1 1 calc R U . . .
C36 C 0.5129(6) 0.2308(2) 0.6548(5) 0.0396(16) Uani 1 1 d . . . . .
H36 H 0.531127 0.208402 0.715269 0.048 Uiso 1 1 calc R U . . .
C37 C 0.5777(5) 0.2552(2) 0.5871(6) 0.0352(14) Uani 1 1 d . . . . .
H37 H 0.640414 0.249549 0.601390 0.042 Uiso 1 1 calc R U . . .
C38 C 0.5511(4) 0.2880(2) 0.4983(6) 0.0271(13) Uani 1 1 d . . . . .
H38 H 0.596233 0.304306 0.452493 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3667(4) 0.3896(2) 0.4862(5) 0.0241(11) Uani 1 1 d . . . . .
C40 C 0.2734(4) 0.3902(2) 0.5150(6) 0.0277(13) Uani 1 1 d . . . . .
H40 H 0.232355 0.371611 0.467959 0.033 Uiso 1 1 calc R U . . .
C41 C 0.2403(5) 0.4176(2) 0.6109(6) 0.0357(14) Uani 1 1 d . . . . .
H41 H 0.177048 0.417578 0.627586 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2979(5) 0.4448(2) 0.6824(6) 0.0350(14) Uani 1 1 d . . . . .
H42 H 0.274596 0.463316 0.747933 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3908(5) 0.4448(2) 0.6569(5) 0.0340(14) Uani 1 1 d . . . . .
H43 H 0.431415 0.463464 0.704534 0.041 Uiso 1 1 calc R U . . .
C44 C 0.4234(4) 0.4170(2) 0.5607(5) 0.0273(12) Uani 1 1 d . . . . .
H44 H 0.486877 0.416769 0.545225 0.033 Uiso 1 1 calc R U . . .
C45 C 0.9760(17) 0.4106(5) 0.244(2) 0.089(7) Uiso 0.5 1 d D . P A 1
H45A H 1.014569 0.406006 0.315449 0.133 Uiso 0.5 1 calc R U P A 1
H45B H 0.988071 0.385085 0.184901 0.133 Uiso 0.5 1 calc R U P A 1
H45C H 0.912053 0.409531 0.268278 0.133 Uiso 0.5 1 calc R U P A 1
C46 C 0.996(2) 0.4577(7) 0.189(2) 0.122(10) Uiso 0.5 1 d D . P A 1
H46A H 0.949072 0.464445 0.126659 0.146 Uiso 0.5 1 calc R U P A 1
H46B H 1.055032 0.455397 0.146119 0.146 Uiso 0.5 1 calc R U P A 1
C47 C 1.000000 0.500000 0.275(3) 0.220(15) Uiso 0.5 2 d DS . P A 1
H47A H 0.945286 0.501450 0.327066 0.264 Uiso 0.25 1 calc R U P A 1
H47B H 1.054713 0.498550 0.327069 0.264 Uiso 0.25 1 calc R U P A 1
C47A C 1.000000 0.500000 0.275(3) 0.220(15) Uiso 0.5 2 d S . P B 2
H47C H 1.055459 0.500054 0.224325 0.264 Uiso 0.25 1 calc R U P B 2
H47D H 0.944541 0.499946 0.224325 0.264 Uiso 0.25 1 calc R U P B 2
C48 C 1.000(2) 0.4547(7) 0.394(2) 0.096(7) Uiso 0.5 1 d D . P B 2
H48A H 1.050734 0.460807 0.451440 0.115 Uiso 0.5 1 calc R U P B 2
H48B H 0.942456 0.456071 0.440240 0.115 Uiso 0.5 1 calc R U P B 2
C49 C 1.011(2) 0.4060(7) 0.337(2) 0.095(7) Uiso 0.5 1 d D . P B 2
H49A H 1.016692 0.409614 0.248577 0.142 Uiso 0.5 1 calc R U P B 2
H49B H 0.957929 0.386109 0.355326 0.142 Uiso 0.5 1 calc R U P B 2
H49C H 1.065784 0.390415 0.368705 0.142 Uiso 0.5 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Cd1 Cd1 176.70(11) . 2_665
N3 Si1 C27 115.9(2) . .
N3 Si1 C33 113.5(3) . .
C27 Si1 C33 108.3(3) . .
N3 Si1 C39 108.5(2) . .
C27 Si1 C39 108.5(3) . .
C33 Si1 C39 101.0(3) . .
C13 N1 C1 117.7(4) . .
C13 N1 B1 109.6(4) . .
C1 N1 B1 131.3(5) . .
C6 C1 C2 121.5(5) . .
C6 C1 N1 119.8(5) . .
C2 C1 N1 118.5(5) . .
N3 B1 N2 124.8(5) . .
N3 B1 N1 133.9(5) . .
N2 B1 N1 101.3(5) . .
C14 N2 C15 120.1(5) . .
C14 N2 B1 110.0(5) . .
C15 N2 B1 128.4(5) . .
C3 C2 C1 117.8(5) . .
C3 C2 C10 120.2(5) . .
C1 C2 C10 121.9(5) . .
B1 N3 Si1 126.4(4) . .
B1 N3 Cd1 117.2(4) . .
Si1 N3 Cd1 116.0(2) . .
C4 C3 C2 120.9(6) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 120.7(6) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 121.0(6) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C1 117.9(5) . .
C5 C6 C7 119.4(5) . .
C1 C6 C7 122.6(5) . .
C6 C7 C8 111.8(5) . .
C6 C7 C9 110.6(5) . .
C8 C7 C9 110.0(5) . .
C6 C7 H7 108.1 . .
C8 C7 H7 108.1 . .
C9 C7 H7 108.1 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C2 C10 C12 109.3(5) . .
C2 C10 C11 113.8(5) . .
C12 C10 C11 110.1(5) . .
C2 C10 H10 107.8 . .
C12 C10 H10 107.8 . .
C11 C10 H10 107.8 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 N1 109.9(5) . .
C14 C13 H13 125.1 . .
N1 C13 H13 125.1 . .
C13 C14 N2 109.2(5) . .
C13 C14 H14 125.4 . .
N2 C14 H14 125.4 . .
C20 C15 C16 122.3(5) . .
C20 C15 N2 119.0(5) . .
C16 C15 N2 118.8(5) . .
C17 C16 C15 117.4(5) . .
C17 C16 C24 122.5(5) . .
C15 C16 C24 120.2(5) . .
C18 C17 C16 121.0(6) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C19 120.6(6) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C18 C19 C20 120.8(6) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C19 C20 C15 117.9(5) . .
C19 C20 C21 120.4(5) . .
C15 C20 C21 121.7(5) . .
C20 C21 C23 110.8(6) . .
C20 C21 C22 111.9(6) . .
C23 C21 C22 109.8(6) . .
C20 C21 H21 108.1 . .
C23 C21 H21 108.1 . .
C22 C21 H21 108.1 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C16 C24 C25 111.3(6) . .
C16 C24 C26 113.2(5) . .
C25 C24 C26 108.8(6) . .
C16 C24 H24 107.8 . .
C25 C24 H24 107.8 . .
C26 C24 H24 107.8 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C32 C27 C28 116.3(5) . .
C32 C27 Si1 122.9(5) . .
C28 C27 Si1 120.8(5) . .
C29 C28 C27 121.5(7) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C30 C29 C28 120.0(7) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 120.2(6) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 120.7(7) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C31 C32 C27 121.4(6) . .
C31 C32 H32 119.3 . .
C27 C32 H32 119.3 . .
C38 C33 C34 117.2(6) . .
C38 C33 Si1 124.1(5) . .
C34 C33 Si1 118.2(5) . .
C35 C34 C33 120.8(6) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C36 C35 C34 120.5(6) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 C37 119.7(6) . .
C35 C36 H36 120.2 . .
C37 C36 H36 120.2 . .
C36 C37 C38 120.2(7) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C37 C38 C33 121.6(6) . .
C37 C38 H38 119.2 . .
C33 C38 H38 119.2 . .
C44 C39 C40 116.3(5) . .
C44 C39 Si1 119.7(4) . .
C40 C39 Si1 123.2(5) . .
C41 C40 C39 121.3(6) . .
C41 C40 H40 119.4 . .
C39 C40 H40 119.4 . .
C42 C41 C40 121.2(6) . .
C42 C41 H41 119.4 . .
C40 C41 H41 119.4 . .
C41 C42 C43 119.0(6) . .
C41 C42 H42 120.5 . .
C43 C42 H42 120.5 . .
C44 C43 C42 119.4(6) . .
C44 C43 H43 120.3 . .
C42 C43 H43 120.3 . .
C43 C44 C39 122.8(6) . .
C43 C44 H44 118.6 . .
C39 C44 H44 118.6 . .
C46 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C46 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C45 C46 C47 116.0(13) . .
C45 C46 H46A 108.3 . .
C47 C46 H46A 108.3 . .
C45 C46 H46B 108.3 . .
C47 C46 H46B 108.3 . .
H46A C46 H46B 107.4 . .
C45 C46 H47C 120(2) . 2_765
C47 C46 H47C 38.9(11) . 2_765
H46A C46 H47C 70.7 . 2_765
H46B C46 H47C 129.7 . 2_765
C45 C46 H47D 134(2) . 2_765
C47 C46 H47D 38.1(12) . 2_765
H46A C46 H47D 115.7 . 2_765
H46B C46 H47D 70.5 . 2_765
C46 C47 C46 102(2) 2_765 .
C46 C47 H47A 111.3 2_765 .
C46 C47 H47A 111.3 . .
C46 C47 H47B 111.3 2_765 .
C46 C47 H47B 111.3 . .
H47A C47 H47B 109.2 . .
C46 C47 H47C 71(2) 2_765 2_765
C46 C47 H47C 67.2(18) . 2_765
H47A C47 H47C 69.8 . 2_765
H47B C47 H47C 177.4 . 2_765
C46 C47 H47D 67.2(18) 2_765 2_765
C46 C47 H47D 71(2) . 2_765
H47A C47 H47D 177.4 . 2_765
H47B C47 H47D 69.8 . 2_765
C48 C47A C48 88(2) 2_765 .
C48 C47A H47C 114.1 2_765 .
C48 C47A H47C 114.1 . .
C48 C47A H47D 114.1 2_765 .
C48 C47A H47D 114.1 . .
H47C C47A H47D 111.2 . .
H47A C47A H47B 109.2 2_765 2_765
C49 C48 C47A 108.6(18) . .
C49 C48 H48A 110.0 . .
C47A C48 H48A 110.0 . .
C49 C48 H48B 110.0 . .
C47A C48 H48B 110.0 . .
H48A C48 H48B 108.4 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.129(4) .
Cd1 Cd1 2.6328(8) 2_665
Si1 N3 1.730(5) .
Si1 C27 1.871(6) .
Si1 C33 1.879(6) .
Si1 C39 1.887(6) .
N1 C13 1.396(7) .
N1 C1 1.448(7) .
N1 B1 1.476(8) .
C1 C6 1.410(8) .
C1 C2 1.417(8) .
B1 N3 1.395(8) .
B1 N2 1.468(8) .
N2 C14 1.401(7) .
N2 C15 1.431(7) .
C2 C3 1.395(8) .
C2 C10 1.517(8) .
C3 C4 1.382(9) .
C3 H3 0.9500 .
C4 C5 1.381(9) .
C4 H4 0.9500 .
C5 C6 1.394(8) .
C5 H5 0.9500 .
C6 C7 1.520(8) .
C7 C8 1.537(8) .
C7 C9 1.544(8) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C12 1.521(8) .
C10 C11 1.534(8) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.341(8) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C20 1.398(8) .
C15 C16 1.422(8) .
C16 C17 1.393(8) .
C16 C24 1.520(8) .
C17 C18 1.385(9) .
C17 H17 0.9500 .
C18 C19 1.388(9) .
C18 H18 0.9500 .
C19 C20 1.397(9) .
C19 H19 0.9500 .
C20 C21 1.519(8) .
C21 C23 1.525(10) .
C21 C22 1.537(10) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.534(9) .
C24 C26 1.542(9) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C32 1.409(8) .
C27 C28 1.410(9) .
C28 C29 1.406(10) .
C28 H28 0.9500 .
C29 C30 1.371(11) .
C29 H29 0.9500 .
C30 C31 1.366(11) .
C30 H30 0.9500 .
C31 C32 1.394(9) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.399(8) .
C33 C34 1.414(8) .
C34 C35 1.404(9) .
C34 H34 0.9500 .
C35 C36 1.377(11) .
C35 H35 0.9500 .
C36 C37 1.390(10) .
C36 H36 0.9500 .
C37 C38 1.395(9) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C44 1.397(8) .
C39 C40 1.412(8) .
C40 C41 1.390(9) .
C40 H40 0.9500 .
C41 C42 1.385(10) .
C41 H41 0.9500 .
C42 C43 1.398(10) .
C42 H42 0.9500 .
C43 C44 1.397(8) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.474(13) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.515(13) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 H47C 1.45(3) 2_765
C46 H47D 1.52(3) 2_765
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 H47C 0.99(2) 2_765
C47 H47D 0.99(2) 2_765
C47A C48 1.82(3) 2_765
C47A C48 1.82(3) .
C47A H47C 0.9900 .
C47A H47D 0.9900 .
C48 C49 1.506(13) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
