#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:51:00 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228227 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/19/7121993.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_7121993
loop_
_publ_author_name
'Lu, Wei'
'Kinjo, Rei'
_publ_section_title
;
 Complexation of asymmetric diborenes with magnesium bromide.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8842
_journal_page_last               8844
_journal_paper_doi               10.1039/c8cc04775h
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C62.68 H123.36 B6 Br4 Mg2 N2 O2 P4 Si4'
_chemical_formula_weight         1606.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-03-29 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                107.0110(10)
_cell_angle_beta                 97.9820(10)
_cell_angle_gamma                109.3270(10)
_cell_formula_units_Z            2
_cell_length_a                   16.6079(4)
_cell_length_b                   16.8383(4)
_cell_length_c                   17.8970(5)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      67.6781
_cell_measurement_theta_min      2.6747
_cell_volume                     4359.4(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55372
_diffrn_reflns_theta_full        68.09
_diffrn_reflns_theta_max         68.09
_diffrn_reflns_theta_min         2.67
_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo APEX2'
_exptl_absorpt_coefficient_mu    3.888
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1679
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.828
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         15689
_refine_ls_number_restraints     370
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0448
_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)+(0.0747P)²+0.1345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                13124
_reflns_number_total             15689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc04775h2.cif
_cod_data_source_block           rei821s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121992--7121993.cif.
;
_cod_original_cell_volume        4359.43(19)
_cod_database_code               7121993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.2326(2) 0.7173(2) 0.15703(18) 0.0216(7) Uani d . . . 1.0 . .
B B2 0.4504(2) 0.8978(2) 0.18328(18) 0.0186(6) Uani d . . . 1.0 . .
B B3 0.5446(2) 0.9738(2) 0.20170(19) 0.0204(7) Uani d . . . 1.0 . .
B B4 0.1158(2) 0.3066(2) 0.5909(2) 0.0237(7) Uani d . . . 1.0 . .
B B5 0.2291(2) 0.3571(2) 0.4341(2) 0.0196(6) Uani d . . . 1.0 . .
B B6 0.2694(2) 0.3771(2) 0.36350(19) 0.0210(7) Uani d . . . 1.0 . .
Br Br1 0.40074(2) 0.89399(2) -0.05083(2) 0.02748(10) Uani d . . . 1.0 . .
Br Br2 0.38089(2) 1.09238(2) 0.13347(2) 0.03379(10) Uani d . . . 1.0 . .
Br Br3 0.36805(2) 0.63749(2) 0.53203(2) 0.02742(9) Uani d . . . 1.0 . .
Br Br4 0.47653(2) 0.46361(2) 0.58371(2) 0.02187(9) Uani d . . . 1.0 . .
C C1 0.38723(19) 0.73017(19) 0.22265(17) 0.0220(6) Uani d . . . 1.0 . .
C C2 0.4096(2) 0.7643(2) 0.30743(18) 0.0286(7) Uani d . . . 1.0 . .
C C3 0.4725(2) 0.7427(2) 0.3490(2) 0.0375(8) Uani d . . . 1.0 . .
H H3 0.488671 0.765334 0.406506 0.045 Uiso calc U . R 1.0 . .
C C4 0.5107(2) 0.6896(3) 0.3080(3) 0.0433(9) Uani d . . . 1.0 . .
H H4 0.553851 0.676539 0.337243 0.052 Uiso calc U . R 1.0 . .
C C5 0.4873(2) 0.6547(2) 0.2243(2) 0.0386(8) Uani d . . . 1.0 . .
H H5 0.513792 0.61712 0.196484 0.046 Uiso calc U . R 1.0 . .
C C6 0.4249(2) 0.6742(2) 0.1803(2) 0.0298(7) Uani d . . . 1.0 . .
C C7 0.3959(3) 0.6321(2) 0.0888(2) 0.0401(9) Uani d . . . 1.0 . .
H H7 0.378302 0.674345 0.06759 0.048 Uiso calc U . R 1.0 . .
C C8 0.4677(3) 0.6137(3) 0.0505(3) 0.0581(12) Uani d . . . 1.0 . .
H H8A 0.521466 0.669113 0.070532 0.087 Uiso calc U . R 1.0 . .
H H8B 0.447187 0.593822 -0.008513 0.087 Uiso calc U . R 1.0 . .
H H8C 0.480394 0.566451 0.064837 0.087 Uiso calc U . R 1.0 . .
C C9 0.3149(3) 0.5437(3) 0.0631(2) 0.0536(11) Uani d . . . 1.0 . .
H H9A 0.330968 0.501066 0.082861 0.08 Uiso calc U . R 1.0 . .
H H9B 0.293911 0.517767 0.003887 0.08 Uiso calc U . R 1.0 . .
H H9C 0.267983 0.555567 0.086021 0.08 Uiso calc U . R 1.0 . .
C C10 0.3663(3) 0.8211(2) 0.35356(19) 0.0379(9) Uani d . . . 1.0 . .
H H10 0.340542 0.845484 0.31603 0.045 Uiso calc U . R 1.0 . .
C C11 0.2899(3) 0.7640(3) 0.3789(2) 0.0421(9) Uani d . . . 1.0 . .
H H11A 0.249085 0.712114 0.331299 0.063 Uiso calc U . R 1.0 . .
H H11B 0.258493 0.800722 0.4028 0.063 Uiso calc U . R 1.0 . .
H H11C 0.313431 0.742463 0.418801 0.063 Uiso calc U . R 1.0 . .
C C12 0.4309(3) 0.9015(3) 0.4270(2) 0.0554(12) Uani d . . . 1.0 . .
H H12A 0.452495 0.879981 0.4678 0.083 Uiso calc U . R 1.0 . .
H H12B 0.400963 0.940425 0.44996 0.083 Uiso calc U . R 1.0 . .
H H12C 0.480944 0.935913 0.410622 0.083 Uiso calc U . R 1.0 . .
C C13 0.36200(19) 0.83153(18) 0.15528(16) 0.0185(6) Uani d . . . 1.0 . .
C C14 0.28591(19) 0.82658(19) 0.09413(17) 0.0211(6) Uani d . . . 1.0 . .
H H14A 0.287757 0.795653 0.038467 0.025 Uiso calc U . R 1.0 . .
H H14B 0.289946 0.888136 0.099729 0.025 Uiso calc U . R 1.0 . .
C C15 0.19621(19) 0.77161(19) 0.11109(17) 0.0218(6) Uani d . . . 1.0 . .
C C16 0.0989(2) 0.5961(2) 0.1582(2) 0.0349(8) Uani d . . . 1.0 . .
H H16A 0.068923 0.635464 0.150559 0.052 Uiso calc U . R 1.0 . .
H H16B 0.083257 0.575756 0.202163 0.052 Uiso calc U . R 1.0 . .
H H16C 0.080537 0.543541 0.108055 0.052 Uiso calc U . R 1.0 . .
C C17 0.2519(2) 0.9453(2) 0.2666(2) 0.0376(8) Uani d . . . 1.0 . .
H H17A 0.305013 0.967757 0.24831 0.056 Uiso calc U . R 1.0 . .
H H17B 0.264263 0.919524 0.307149 0.056 Uiso calc U . R 1.0 . .
H H17C 0.234443 0.995307 0.290551 0.056 Uiso calc U . R 1.0 . .
C C18 0.1222(2) 0.9198(2) 0.1209(2) 0.0364(8) Uani d . . . 1.0 . .
H H18A 0.108166 0.966302 0.157579 0.055 Uiso calc U . R 1.0 . .
H H18B 0.069423 0.87808 0.076864 0.055 Uiso calc U . R 1.0 . .
H H18C 0.169358 0.948464 0.098364 0.055 Uiso calc U . R 1.0 . .
C C19 0.0679(2) 0.8021(2) 0.2200(2) 0.0370(8) Uani d . . . 1.0 . .
H H19A 0.050769 0.848428 0.252763 0.056 Uiso calc U . R 1.0 . .
H H19B 0.088 0.772286 0.253718 0.056 Uiso calc U . R 1.0 . .
H H19C 0.017022 0.757325 0.175269 0.056 Uiso calc U . R 1.0 . .
C C20 0.1272(3) 0.7680(3) -0.0616(2) 0.0433(9) Uani d . . . 1.0 . .
H H20A 0.18781 0.786084 -0.067311 0.065 Uiso calc U . R 1.0 . .
H H20B 0.1148 0.821867 -0.039259 0.065 Uiso calc U . R 1.0 . .
H H20C 0.085692 0.729765 -0.114766 0.065 Uiso calc U . R 1.0 . .
C C21 -0.0058(2) 0.6647(2) 0.0079(2) 0.0360(8) Uani d . . . 1.0 . .
H H21A -0.042299 0.62963 -0.047781 0.054 Uiso calc U . R 1.0 . .
H H21B -0.019877 0.717564 0.030221 0.054 Uiso calc U . R 1.0 . .
H H21C -0.017988 0.627074 0.040967 0.054 Uiso calc U . R 1.0 . .
C C22 0.1361(2) 0.6004(2) -0.0405(2) 0.0392(8) Uani d . . . 1.0 . .
H H22A 0.198575 0.61843 -0.040321 0.059 Uiso calc U . R 1.0 . .
H H22B 0.099324 0.569343 -0.09641 0.059 Uiso calc U . R 1.0 . .
H H22C 0.121652 0.559623 -0.010433 0.059 Uiso calc U . R 1.0 . .
C C23 0.5832(2) 0.8510(2) 0.06097(19) 0.0333(7) Uani d . . . 1.0 . .
H H23A 0.617731 0.813694 0.049431 0.05 Uiso calc U . R 1.0 . .
H H23B 0.586262 0.884564 0.024299 0.05 Uiso calc U . R 1.0 . .
H H23C 0.521507 0.812152 0.053056 0.05 Uiso calc U . R 1.0 . .
C C24 0.6590(2) 0.8668(2) 0.2213(2) 0.0359(8) Uani d . . . 1.0 . .
H H24A 0.606326 0.815703 0.217499 0.054 Uiso calc U . R 1.0 . .
H H24B 0.686237 0.906468 0.278093 0.054 Uiso calc U . R 1.0 . .
H H24C 0.701315 0.844242 0.199183 0.054 Uiso calc U . R 1.0 . .
C C25 0.7331(2) 1.0108(2) 0.1672(3) 0.0404(9) Uani d . . . 1.0 . .
H H25A 0.769468 0.979062 0.145347 0.061 Uiso calc U . R 1.0 . .
H H25B 0.763659 1.051328 0.223377 0.061 Uiso calc U . R 1.0 . .
H H25C 0.723159 1.046085 0.134703 0.061 Uiso calc U . R 1.0 . .
C C26 0.6614(2) 1.0740(3) 0.3795(2) 0.0375(8) Uani d . . . 1.0 . .
H H26A 0.679795 1.129712 0.426678 0.056 Uiso calc U . R 1.0 . .
H H26B 0.713613 1.068233 0.362913 0.056 Uiso calc U . R 1.0 . .
H H26C 0.630518 1.022073 0.393617 0.056 Uiso calc U . R 1.0 . .
C C27 0.6506(3) 1.1819(2) 0.2857(2) 0.0384(9) Uani d . . . 1.0 . .
H H27A 0.611319 1.197426 0.251686 0.058 Uiso calc U . R 1.0 . .
H H27B 0.69746 1.174401 0.260066 0.058 Uiso calc U . R 1.0 . .
H H27C 0.677113 1.230322 0.338992 0.058 Uiso calc U . R 1.0 . .
C C28 0.4998(2) 1.0965(2) 0.33701(19) 0.0307(7) Uani d . . . 1.0 . .
H H28A 0.523914 1.153205 0.383825 0.046 Uiso calc U . R 1.0 . .
H H28B 0.469668 1.046424 0.353752 0.046 Uiso calc U . R 1.0 . .
H H28C 0.457567 1.099899 0.295235 0.046 Uiso calc U . R 1.0 . .
C C29 0.09059(19) 0.1958(2) 0.44580(18) 0.0242(6) Uani d . . . 1.0 . .
C C30 0.0245(2) 0.1846(2) 0.3807(2) 0.0321(7) Uani d . . . 1.0 . .
C C31 -0.0125(2) 0.1012(2) 0.3163(2) 0.0407(9) Uani d . . . 1.0 . .
H H31 -0.057708 0.0919 0.271917 0.049 Uiso calc U . R 1.0 . .
C C32 0.0148(3) 0.0327(2) 0.3157(2) 0.0419(9) Uani d . . . 1.0 . .
H H32 -0.011529 -0.02329 0.271388 0.05 Uiso calc U . R 1.0 . .
C C33 0.0806(2) 0.0451(2) 0.3794(2) 0.0343(8) Uani d . . . 1.0 . .
H H33 0.099884 -0.00235 0.377831 0.041 Uiso calc U . R 1.0 . .
C C34 0.1192(2) 0.1254(2) 0.44578(18) 0.0274(7) Uani d . . D 1.0 . .
C C35 0.1834(7) 0.1342(14) 0.5190(8) 0.031(2) Uani d U P D 0.628(10) A 1
H H35 0.179565 0.180645 0.566597 0.037 Uiso calc U P R 0.628(10) A 1
C C36 0.1629(5) 0.0471(5) 0.5380(5) 0.0440(18) Uani d U P . 0.628(10) A 1
H H36A 0.171724 0.001547 0.495103 0.066 Uiso calc U P R 0.628(10) A 1
H H36B 0.101391 0.024271 0.540907 0.066 Uiso calc U P R 0.628(10) A 1
H H36C 0.202441 0.060158 0.589937 0.066 Uiso calc U P R 0.628(10) A 1
C C37 0.2774(4) 0.1697(4) 0.5116(4) 0.0404(17) Uani d U P . 0.628(10) A 1
H H37A 0.282744 0.128315 0.462965 0.061 Uiso calc U P R 0.628(10) A 1
H H37B 0.318113 0.174432 0.559438 0.061 Uiso calc U P R 0.628(10) A 1
H H37C 0.292048 0.2295 0.507706 0.061 Uiso calc U P R 0.628(10) A 1
C C35A 0.1952(14) 0.139(2) 0.5126(15) 0.033(3) Uani d U P D 0.372(10) A 2
H H35A 0.226206 0.204394 0.546237 0.04 Uiso calc U P R 0.372(10) A 2
C C36A 0.1579(9) 0.0871(10) 0.5661(8) 0.048(3) Uani d U P . 0.372(10) A 2
H H36D 0.113034 0.106721 0.586134 0.072 Uiso calc U P R 0.372(10) A 2
H H36E 0.205774 0.099485 0.612045 0.072 Uiso calc U P R 0.372(10) A 2
H H36F 0.131031 0.022193 0.534335 0.072 Uiso calc U P R 0.372(10) A 2
C C37A 0.2650(8) 0.1015(9) 0.4797(7) 0.052(3) Uani d U P . 0.372(10) A 2
H H37D 0.240806 0.035492 0.462647 0.078 Uiso calc U P R 0.372(10) A 2
H H37E 0.319902 0.12719 0.522823 0.078 Uiso calc U P R 0.372(10) A 2
H H37F 0.277408 0.11882 0.433527 0.078 Uiso calc U P R 0.372(10) A 2
C C38 -0.0073(2) 0.2598(2) 0.3821(2) 0.0406(9) Uani d . . . 1.0 . .
H H38 0.043573 0.318572 0.413557 0.049 Uiso calc U . R 1.0 . .
C C39 -0.0810(3) 0.2545(3) 0.4255(3) 0.0634(13) Uani d . . . 1.0 . .
H H39A -0.12745 0.193489 0.40172 0.095 Uiso calc U . R 1.0 . .
H H39B -0.105886 0.298211 0.419481 0.095 Uiso calc U . R 1.0 . .
H H39C -0.05675 0.268418 0.483099 0.095 Uiso calc U . R 1.0 . .
C C40 -0.0387(3) 0.2595(3) 0.2976(3) 0.0615(13) Uani d . . . 1.0 . .
H H40A 0.006153 0.256047 0.267908 0.092 Uiso calc U . R 1.0 . .
H H40B -0.047896 0.315154 0.302273 0.092 Uiso calc U . R 1.0 . .
H H40C -0.094328 0.207262 0.268427 0.092 Uiso calc U . R 1.0 . .
C C41 0.20662(18) 0.35019(18) 0.50618(18) 0.0203(6) Uani d . . . 1.0 . .
C C42 0.25599(18) 0.41439(19) 0.59239(17) 0.0204(6) Uani d . . . 1.0 . .
H H42A 0.280289 0.477392 0.594385 0.024 Uiso calc U . R 1.0 . .
H H42B 0.305576 0.399513 0.612741 0.024 Uiso calc U . R 1.0 . .
C C43 0.18816(19) 0.40342(19) 0.64582(18) 0.0230(6) Uani d . . . 1.0 . .
C C44 -0.0134(3) 0.1713(2) 0.5789(2) 0.0445(9) Uani d . . . 1.0 . .
H H44A -0.024232 0.15778 0.520392 0.067 Uiso calc U . R 1.0 . .
H H44B -0.068381 0.166898 0.594809 0.067 Uiso calc U . R 1.0 . .
H H44C 0.007404 0.127944 0.59253 0.067 Uiso calc U . R 1.0 . .
C C45 0.0342(3) 0.4580(3) 0.6884(3) 0.0522(11) Uani d . . . 1.0 . .
H H45A 0.018279 0.510225 0.706223 0.078 Uiso calc U . R 1.0 . .
H H45B 0.04246 0.436478 0.733116 0.078 Uiso calc U . R 1.0 . .
H H45C -0.013072 0.409614 0.642571 0.078 Uiso calc U . R 1.0 . .
C C46 0.1146(3) 0.5070(3) 0.5588(3) 0.0447(9) Uani d . . . 1.0 . .
H H46A 0.077378 0.448375 0.516304 0.067 Uiso calc U . R 1.0 . .
H H46B 0.169933 0.533015 0.544788 0.067 Uiso calc U . R 1.0 . .
H H46C 0.083375 0.547707 0.563532 0.067 Uiso calc U . R 1.0 . .
C C47 0.2175(3) 0.6044(2) 0.7335(2) 0.0430(9) Uani d . . . 1.0 . .
H H47A 0.273766 0.622974 0.719002 0.065 Uiso calc U . R 1.0 . .
H H47B 0.227671 0.599957 0.787107 0.065 Uiso calc U . R 1.0 . .
H H47C 0.191639 0.649119 0.734404 0.065 Uiso calc U . R 1.0 . .
C C48 0.3546(3) 0.4978(2) 0.7911(2) 0.0416(9) Uani d . . . 1.0 . .
H H48A 0.348277 0.555818 0.8064 0.062 Uiso calc U . R 1.0 . .
H H48B 0.389982 0.494954 0.751646 0.062 Uiso calc U . R 1.0 . .
H H48C 0.384171 0.491863 0.839328 0.062 Uiso calc U . R 1.0 . .
C C49 0.1738(3) 0.4100(3) 0.8195(2) 0.0465(10) Uani d . . . 1.0 . .
H H49A 0.165018 0.466723 0.831717 0.07 Uiso calc U . R 1.0 . .
H H49B 0.204178 0.40776 0.869405 0.07 Uiso calc U . R 1.0 . .
H H49C 0.116262 0.358981 0.796432 0.07 Uiso calc U . R 1.0 . .
C C50 0.2602(3) 0.2960(2) 0.7306(2) 0.0355(8) Uani d . . . 1.0 . .
H H50A 0.293262 0.299536 0.782051 0.053 Uiso calc U . R 1.0 . .
H H50B 0.293782 0.287634 0.690091 0.053 Uiso calc U . R 1.0 . .
H H50C 0.202872 0.244847 0.711966 0.053 Uiso calc U . R 1.0 . .
C C51 0.1624(2) 0.4908(2) 0.3539(2) 0.0385(8) Uani d . . . 1.0 . .
H H51A 0.199178 0.534922 0.407268 0.058 Uiso calc U . R 1.0 . .
H H51B 0.111629 0.445385 0.360397 0.058 Uiso calc U . R 1.0 . .
H H51C 0.141297 0.52162 0.321833 0.058 Uiso calc U . R 1.0 . .
C C52 0.1555(3) 0.3660(3) 0.2020(2) 0.0509(10) Uani d . . . 1.0 . .
H H52A 0.106893 0.315381 0.204736 0.076 Uiso calc U . R 1.0 . .
H H52B 0.190198 0.34262 0.168134 0.076 Uiso calc U . R 1.0 . .
H H52C 0.131396 0.401654 0.178388 0.076 Uiso calc U . R 1.0 . .
C C53 0.3094(2) 0.5250(2) 0.2853(2) 0.0391(8) Uani d . . . 1.0 . .
H H53A 0.280735 0.549554 0.251517 0.059 Uiso calc U . R 1.0 . .
H H53B 0.347306 0.499981 0.257527 0.059 Uiso calc U . R 1.0 . .
H H53C 0.345351 0.573176 0.337115 0.059 Uiso calc U . R 1.0 . .
C C54 0.3735(3) 0.3242(2) 0.2364(2) 0.0447(10) Uani d . . . 1.0 . .
H H54A 0.42671 0.379164 0.266253 0.067 Uiso calc U . R 1.0 . .
H H54B 0.336525 0.335406 0.196352 0.067 Uiso calc U . R 1.0 . .
H H54C 0.390607 0.275238 0.208761 0.067 Uiso calc U . R 1.0 . .
C C55 0.2224(2) 0.1853(2) 0.2464(2) 0.0346(8) Uani d . . . 1.0 . .
H H55A 0.246538 0.142508 0.218929 0.052 Uiso calc U . R 1.0 . .
H H55B 0.182986 0.193706 0.20607 0.052 Uiso calc U . R 1.0 . .
H H55C 0.189121 0.161523 0.281653 0.052 Uiso calc U . R 1.0 . .
C C56 0.3824(3) 0.2659(2) 0.3717(2) 0.0424(9) Uani d . . . 1.0 . .
H H56A 0.358501 0.260368 0.417876 0.064 Uiso calc U . R 1.0 . .
H H56B 0.441727 0.314101 0.391327 0.064 Uiso calc U . R 1.0 . .
H H56C 0.385707 0.20868 0.341613 0.064 Uiso calc U . R 1.0 . .
C C57 0.1147(7) 0.0437(7) 0.9810(6) 0.101(3) Uani d U P . 0.679(7) B 1
H H57A 0.089998 0.053713 1.027895 0.151 Uiso calc U P R 0.679(7) B 1
H H57B 0.157856 0.016982 0.989143 0.151 Uiso calc U P R 0.679(7) B 1
H H57C 0.067059 0.002661 0.932136 0.151 Uiso calc U P R 0.679(7) B 1
C C58 0.1559(5) 0.1253(6) 0.9722(4) 0.0605(16) Uani d U P . 0.679(7) B 1
C C59 0.1239(6) 0.1409(7) 0.9068(5) 0.0620(16) Uani d U P . 0.679(7) B 1
H H59 0.069931 0.097095 0.869334 0.074 Uiso calc U P R 0.679(7) B 1
C C60 0.1666(5) 0.2178(6) 0.8929(4) 0.0620(17) Uani d U P . 0.679(7) B 1
H H60 0.143013 0.226158 0.845605 0.074 Uiso calc U P R 0.679(7) B 1
C C61 0.2454(6) 0.2844(6) 0.9486(4) 0.0607(17) Uani d U P . 0.679(7) B 1
H H61 0.275537 0.338178 0.939746 0.073 Uiso calc U P R 0.679(7) B 1
C C62 0.2793(6) 0.2694(6) 1.0189(4) 0.0585(16) Uani d U P . 0.679(7) B 1
H H62 0.331665 0.313271 1.05855 0.07 Uiso calc U P R 0.679(7) B 1
C C63 0.2338(6) 0.1898(7) 1.0269(5) 0.0590(16) Uani d U P . 0.679(7) B 1
H H63 0.256811 0.178163 1.072316 0.071 Uiso calc U P R 0.679(7) B 1
C C58A 0.1076(7) 0.0902(8) 0.9270(7) 0.072(3) Uani d U P G 0.321(7) B 2
H H58A 0.057855 0.034382 0.902638 0.086 Uiso calc U P R 0.321(7) B 2
C C59A 0.1162(9) 0.1586(10) 0.8963(7) 0.069(3) Uani d U P G 0.321(7) B 2
H H59A 0.072246 0.149602 0.851057 0.082 Uiso calc U P R 0.321(7) B 2
C C60A 0.1890(10) 0.2403(9) 0.9319(8) 0.070(3) Uani d U P G 0.321(7) B 2
H H60A 0.19489 0.28704 0.91097 0.084 Uiso calc U P R 0.321(7) B 2
C C61A 0.2534(8) 0.2535(9) 0.9981(9) 0.066(3) Uani d U P G 0.321(7) B 2
H H61A 0.303144 0.309259 1.022463 0.08 Uiso calc U P R 0.321(7) B 2
C C62A 0.2448(9) 0.1850(11) 1.0288(8) 0.064(3) Uani d U P G 0.321(7) B 2
H H62A 0.288755 0.194041 1.074045 0.077 Uiso calc U P R 0.321(7) B 2
C C63A 0.1720(10) 0.1034(9) 0.9932(8) 0.068(3) Uani d U P G 0.321(7) B 2
H H63A 0.166111 0.056602 1.014133 0.082 Uiso calc U P R 0.321(7) B 2
Mg Mg1 0.47314(7) 1.00708(6) 0.09533(6) 0.0230(2) Uani d . . . 1.0 . .
Mg Mg2 0.38837(6) 0.49543(6) 0.47487(5) 0.0184(2) Uani d . . . 1.0 . .
N N1 0.32617(16) 0.75471(15) 0.17835(13) 0.0196(5) Uani d . . . 1.0 . .
N N2 0.13073(15) 0.28002(16) 0.51278(15) 0.0215(5) Uani d . . . 1.0 . .
O O1 0.19197(14) 0.64452(14) 0.17804(13) 0.0274(5) Uani d . . . 1.0 . .
O O2 0.05177(15) 0.26011(14) 0.62067(14) 0.0321(5) Uani d . . . 1.0 . .
P P1 0.62771(5) 0.92920(5) 0.16413(5) 0.02400(17) Uani d . . . 1.0 . .
P P2 0.58808(5) 1.07790(5) 0.29709(4) 0.02351(17) Uani d . . . 1.0 . .
P P3 0.22604(5) 0.43683(5) 0.30325(5) 0.02760(18) Uani d . . . 1.0 . .
P P4 0.31182(5) 0.29237(5) 0.30663(5) 0.02488(17) Uani d . . . 1.0 . .
Si Si1 0.15981(6) 0.85615(5) 0.17808(5) 0.02504(18) Uani d . . . 1.0 . .
Si Si2 0.11430(6) 0.70294(6) 0.00859(5) 0.02648(19) Uani d . . . 1.0 . .
Si Si3 0.13952(6) 0.49149(6) 0.65669(6) 0.0301(2) Uani d . . . 1.0 . .
Si Si4 0.24225(6) 0.40327(6) 0.74506(5) 0.02726(19) Uani d . . . 1.0 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 B1 N1 . . 117.0(3)
O1 B1 C15 . . 133.3(3)
N1 B1 C15 . . 109.7(2)
C13 B2 B3 . . 171.1(3)
C13 B2 Mg1 . . 109.9(2)
B3 B2 Mg1 . . 61.43(15)
B2 B3 P1 . . 113.6(2)
B2 B3 P2 . . 120.4(2)
P1 B3 P2 . . 117.13(18)
B2 B3 Mg1 . . 83.48(18)
P1 B3 Mg1 . . 107.73(14)
P2 B3 Mg1 . . 107.91(15)
O2 B4 N2 . . 129.0(3)
O2 B4 C43 . . 121.0(3)
N2 B4 C43 . . 109.9(2)
C41 B5 B6 . . 170.4(3)
C41 B5 Mg2 . . 108.48(19)
B6 B5 Mg2 . . 62.02(15)
B5 B6 P4 . . 115.9(2)
B5 B6 P3 . . 120.8(2)
P4 B6 P3 . . 115.90(17)
B5 B6 Mg2 . . 82.69(17)
P4 B6 Mg2 . . 109.18(15)
P3 B6 Mg2 . . 105.42(14)
Mg1 Br1 Mg1 . 2_675 88.58(3)
Mg2 Br4 Mg2 . 2_666 89.88(3)
C6 C1 C2 . . 121.0(3)
C6 C1 N1 . . 119.4(3)
C2 C1 N1 . . 119.6(3)
C1 C2 C3 . . 118.3(3)
C1 C2 C10 . . 121.4(3)
C3 C2 C10 . . 120.3(3)
C4 C3 C2 . . 121.0(3)
C4 C3 H3 . . 119.5
C2 C3 H3 . . 119.5
C3 C4 C5 . . 120.6(3)
C3 C4 H4 . . 119.7
C5 C4 H4 . . 119.7
C4 C5 C6 . . 120.5(3)
C4 C5 H5 . . 119.8
C6 C5 H5 . . 119.8
C5 C6 C1 . . 118.7(3)
C5 C6 C7 . . 120.4(3)
C1 C6 C7 . . 120.9(3)
C6 C7 C8 . . 113.8(3)
C6 C7 C9 . . 109.1(3)
C8 C7 C9 . . 109.2(3)
C6 C7 H7 . . 108.2
C8 C7 H7 . . 108.2
C9 C7 H7 . . 108.2
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 . . 113.2(3)
C2 C10 C11 . . 111.2(3)
C12 C10 C11 . . 110.1(3)
C2 C10 H10 . . 107.3
C12 C10 H10 . . 107.3
C11 C10 H10 . . 107.3
C10 C11 H11A . . 109.5
C10 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C10 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
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
B2 C13 N1 . . 127.5(3)
B2 C13 C14 . . 127.3(2)
N1 C13 C14 . . 105.2(2)
C13 C14 C15 . . 107.8(2)
C13 C14 H14A . . 110.2
C15 C14 H14A . . 110.2
C13 C14 H14B . . 110.2
C15 C14 H14B . . 110.2
H14A C14 H14B . . 108.5
B1 C15 C14 . . 98.6(2)
B1 C15 Si2 . . 116.7(2)
C14 C15 Si2 . . 106.11(18)
B1 C15 Si1 . . 113.39(19)
C14 C15 Si1 . . 107.99(19)
Si2 C15 Si1 . . 112.46(16)
O1 C16 H16A . . 109.5
O1 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
O1 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
Si1 C17 H17A . . 109.5
Si1 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
Si1 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
Si1 C18 H18A . . 109.5
Si1 C18 H18B . . 109.5
H18A C18 H18B . . 109.5
Si1 C18 H18C . . 109.5
H18A C18 H18C . . 109.5
H18B C18 H18C . . 109.5
Si1 C19 H19A . . 109.5
Si1 C19 H19B . . 109.5
H19A C19 H19B . . 109.5
Si1 C19 H19C . . 109.5
H19A C19 H19C . . 109.5
H19B C19 H19C . . 109.5
Si2 C20 H20A . . 109.5
Si2 C20 H20B . . 109.5
H20A C20 H20B . . 109.5
Si2 C20 H20C . . 109.5
H20A C20 H20C . . 109.5
H20B C20 H20C . . 109.5
Si2 C21 H21A . . 109.5
Si2 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
Si2 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
Si2 C22 H22A . . 109.5
Si2 C22 H22B . . 109.5
H22A C22 H22B . . 109.5
Si2 C22 H22C . . 109.5
H22A C22 H22C . . 109.5
H22B C22 H22C . . 109.5
P1 C23 H23A . . 109.5
P1 C23 H23B . . 109.5
H23A C23 H23B . . 109.5
P1 C23 H23C . . 109.5
H23A C23 H23C . . 109.5
H23B C23 H23C . . 109.5
P1 C24 H24A . . 109.5
P1 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
P1 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
P1 C25 H25A . . 109.5
P1 C25 H25B . . 109.5
H25A C25 H25B . . 109.5
P1 C25 H25C . . 109.5
H25A C25 H25C . . 109.5
H25B C25 H25C . . 109.5
P2 C26 H26A . . 109.5
P2 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
P2 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
P2 C27 H27A . . 109.5
P2 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
P2 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
P2 C28 H28A . . 109.5
P2 C28 H28B . . 109.5
H28A C28 H28B . . 109.5
P2 C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
C30 C29 C34 . . 121.1(3)
C30 C29 N2 . . 119.7(3)
C34 C29 N2 . . 119.2(3)
C31 C30 C29 . . 117.6(3)
C31 C30 C38 . . 121.7(3)
C29 C30 C38 . . 120.7(3)
C32 C31 C30 . . 121.7(3)
C32 C31 H31 . . 119.1
C30 C31 H31 . . 119.1
C31 C32 C33 . . 119.9(3)
C31 C32 H32 . . 120.0
C33 C32 H32 . . 120.0
C32 C33 C34 . . 121.5(3)
C32 C33 H33 . . 119.2
C34 C33 H33 . . 119.2
C33 C34 C29 . . 118.1(3)
C33 C34 C35 . . 120.8(9)
C29 C34 C35 . . 120.9(9)
C33 C34 C35A . . 120.0(14)
C29 C34 C35A . . 121.7(14)
C34 C35 C37 . . 110.6(8)
C34 C35 C36 . . 114.4(11)
C37 C35 C36 . . 110.7(11)
C34 C35 H35 . . 106.9
C37 C35 H35 . . 106.9
C36 C35 H35 . . 106.9
C35 C36 H36A . . 109.5
C35 C36 H36B . . 109.5
H36A C36 H36B . . 109.5
C35 C36 H36C . . 109.5
H36A C36 H36C . . 109.5
H36B C36 H36C . . 109.5
C35 C37 H37A . . 109.5
C35 C37 H37B . . 109.5
H37A C37 H37B . . 109.5
C35 C37 H37C . . 109.5
H37A C37 H37C . . 109.5
H37B C37 H37C . . 109.5
C34 C35A C36A . . 108.9(16)
C34 C35A C37A . . 113.5(18)
C36A C35A C37A . . 107.0(18)
C34 C35A H35A . . 109.1
C36A C35A H35A . . 109.1
C37A C35A H35A . . 109.1
C35A C36A H36D . . 109.5
C35A C36A H36E . . 109.5
H36D C36A H36E . . 109.5
C35A C36A H36F . . 109.5
H36D C36A H36F . . 109.5
H36E C36A H36F . . 109.5
C35A C37A H37D . . 109.5
C35A C37A H37E . . 109.5
H37D C37A H37E . . 109.5
C35A C37A H37F . . 109.5
H37D C37A H37F . . 109.5
H37E C37A H37F . . 109.5
C30 C38 C40 . . 112.8(4)
C30 C38 C39 . . 110.8(3)
C40 C38 C39 . . 109.9(4)
C30 C38 H38 . . 107.7
C40 C38 H38 . . 107.7
C39 C38 H38 . . 107.7
C38 C39 H39A . . 109.5
C38 C39 H39B . . 109.5
H39A C39 H39B . . 109.5
C38 C39 H39C . . 109.5
H39A C39 H39C . . 109.5
H39B C39 H39C . . 109.5
C38 C40 H40A . . 109.5
C38 C40 H40B . . 109.5
H40A C40 H40B . . 109.5
C38 C40 H40C . . 109.5
H40A C40 H40C . . 109.5
H40B C40 H40C . . 109.5
B5 C41 N2 . . 127.0(3)
B5 C41 C42 . . 127.2(2)
N2 C41 C42 . . 105.8(2)
C41 C42 C43 . . 107.5(2)
C41 C42 H42A . . 110.2
C43 C42 H42A . . 110.2
C41 C42 H42B . . 110.2
C43 C42 H42B . . 110.2
H42A C42 H42B . . 108.5
C42 C43 B4 . . 100.2(2)
C42 C43 Si4 . . 109.7(2)
B4 C43 Si4 . . 111.2(2)
C42 C43 Si3 . . 110.9(2)
B4 C43 Si3 . . 110.4(2)
Si4 C43 Si3 . . 113.66(15)
O2 C44 H44A . . 109.5
O2 C44 H44B . . 109.5
H44A C44 H44B . . 109.5
O2 C44 H44C . . 109.5
H44A C44 H44C . . 109.5
H44B C44 H44C . . 109.5
Si3 C45 H45A . . 109.5
Si3 C45 H45B . . 109.5
H45A C45 H45B . . 109.5
Si3 C45 H45C . . 109.5
H45A C45 H45C . . 109.5
H45B C45 H45C . . 109.5
Si3 C46 H46A . . 109.5
Si3 C46 H46B . . 109.5
H46A C46 H46B . . 109.5
Si3 C46 H46C . . 109.5
H46A C46 H46C . . 109.5
H46B C46 H46C . . 109.5
Si3 C47 H47A . . 109.5
Si3 C47 H47B . . 109.5
H47A C47 H47B . . 109.5
Si3 C47 H47C . . 109.5
H47A C47 H47C . . 109.5
H47B C47 H47C . . 109.5
Si4 C48 H48A . . 109.5
Si4 C48 H48B . . 109.5
H48A C48 H48B . . 109.5
Si4 C48 H48C . . 109.5
H48A C48 H48C . . 109.5
H48B C48 H48C . . 109.5
Si4 C49 H49A . . 109.5
Si4 C49 H49B . . 109.5
H49A C49 H49B . . 109.5
Si4 C49 H49C . . 109.5
H49A C49 H49C . . 109.5
H49B C49 H49C . . 109.5
Si4 C50 H50A . . 109.5
Si4 C50 H50B . . 109.5
H50A C50 H50B . . 109.5
Si4 C50 H50C . . 109.5
H50A C50 H50C . . 109.5
H50B C50 H50C . . 109.5
P3 C51 H51A . . 109.5
P3 C51 H51B . . 109.5
H51A C51 H51B . . 109.5
P3 C51 H51C . . 109.5
H51A C51 H51C . . 109.5
H51B C51 H51C . . 109.5
P3 C52 H52A . . 109.5
P3 C52 H52B . . 109.5
H52A C52 H52B . . 109.5
P3 C52 H52C . . 109.5
H52A C52 H52C . . 109.5
H52B C52 H52C . . 109.5
P3 C53 H53A . . 109.5
P3 C53 H53B . . 109.5
H53A C53 H53B . . 109.5
P3 C53 H53C . . 109.5
H53A C53 H53C . . 109.5
H53B C53 H53C . . 109.5
P4 C54 H54A . . 109.5
P4 C54 H54B . . 109.5
H54A C54 H54B . . 109.5
P4 C54 H54C . . 109.5
H54A C54 H54C . . 109.5
H54B C54 H54C . . 109.5
P4 C55 H55A . . 109.5
P4 C55 H55B . . 109.5
H55A C55 H55B . . 109.5
P4 C55 H55C . . 109.5
H55A C55 H55C . . 109.5
H55B C55 H55C . . 109.5
P4 C56 H56A . . 109.5
P4 C56 H56B . . 109.5
H56A C56 H56B . . 109.5
P4 C56 H56C . . 109.5
H56A C56 H56C . . 109.5
H56B C56 H56C . . 109.5
C58 C57 H57A . . 109.5
C58 C57 H57B . . 109.5
H57A C57 H57B . . 109.5
C58 C57 H57C . . 109.5
H57A C57 H57C . . 109.5
H57B C57 H57C . . 109.5
C59 C58 C63 . . 118.5(8)
C59 C58 C57 . . 120.4(9)
C63 C58 C57 . . 120.9(8)
C58 C59 C60 . . 122.1(9)
C58 C59 H59 . . 119.0
C60 C59 H59 . . 119.0
C59 C60 C61 . . 119.8(7)
C59 C60 H60 . . 120.1
C61 C60 H60 . . 120.1
C60 C61 C62 . . 118.6(8)
C60 C61 H61 . . 120.7
C62 C61 H61 . . 120.7
C63 C62 C61 . . 117.6(8)
C63 C62 H62 . . 121.2
C61 C62 H62 . . 121.2
C62 C63 C58 . . 123.3(8)
C62 C63 H63 . . 118.4
C58 C63 H63 . . 118.4
C59A C58A C63A . . 120.0
C59A C58A H58A . . 120.0
C63A C58A H58A . . 120.0
C58A C59A C60A . . 120.0
C58A C59A H59A . . 120.0
C60A C59A H59A . . 120.0
C59A C60A C61A . . 120.0
C59A C60A H60A . . 120.0
C61A C60A H60A . . 120.0
C62A C61A C60A . . 120.0
C62A C61A H61A . . 120.0
C60A C61A H61A . . 120.0
C61A C62A C63A . . 120.0
C61A C62A H62A . . 120.0
C63A C62A H62A . . 120.0
C62A C63A C58A . . 120.0
C62A C63A H63A . . 120.0
C58A C63A H63A . . 120.0
B3 Mg1 Br2 . . 115.74(8)
B3 Mg1 Br1 . . 123.72(8)
Br2 Mg1 Br1 . . 108.77(4)
B3 Mg1 Br1 . 2_675 105.91(9)
Br2 Mg1 Br1 . 2_675 107.11(4)
Br1 Mg1 Br1 . 2_675 91.42(3)
B3 Mg1 B2 . . 35.09(10)
Br2 Mg1 B2 . . 104.42(8)
Br1 Mg1 B2 . . 102.67(7)
Br1 Mg1 B2 2_675 . 138.94(8)
B3 Mg1 Mg1 . 2_675 126.37(9)
Br2 Mg1 Mg1 . 2_675 116.17(5)
Br1 Mg1 Mg1 . 2_675 45.97(2)
Br1 Mg1 Mg1 2_675 2_675 45.46(2)
B2 Mg1 Mg1 . 2_675 134.32(8)
B6 Mg2 Br3 . . 116.08(9)
B6 Mg2 Br4 . . 122.61(9)
Br3 Mg2 Br4 . . 111.56(3)
B6 Mg2 Br4 . 2_666 105.48(8)
Br3 Mg2 Br4 . 2_666 105.68(3)
Br4 Mg2 Br4 . 2_666 90.12(3)
B6 Mg2 B5 . . 35.30(10)
Br3 Mg2 B5 . . 107.80(8)
Br4 Mg2 B5 . . 100.87(8)
Br4 Mg2 B5 2_666 . 137.62(8)
B6 Mg2 Mg2 . 2_666 124.73(9)
Br3 Mg2 Mg2 . 2_666 116.82(4)
Br4 Mg2 Mg2 . 2_666 45.28(2)
Br4 Mg2 Mg2 2_666 2_666 44.85(2)
B5 Mg2 Mg2 . 2_666 131.14(8)
B1 N1 C13 . . 112.6(2)
B1 N1 C1 . . 129.4(2)
C13 N1 C1 . . 117.9(2)
B4 N2 C29 . . 131.1(2)
B4 N2 C41 . . 111.3(2)
C29 N2 C41 . . 117.2(2)
B1 O1 C16 . . 124.5(3)
B4 O2 C44 . . 126.1(3)
C23 P1 C24 . . 105.21(16)
C23 P1 C25 . . 105.78(18)
C24 P1 C25 . . 103.27(18)
C23 P1 B3 . . 111.54(16)
C24 P1 B3 . . 112.34(16)
C25 P1 B3 . . 117.64(16)
C28 P2 C27 . . 105.63(17)
C28 P2 C26 . . 105.20(16)
C27 P2 C26 . . 103.69(18)
C28 P2 B3 . . 111.40(15)
C27 P2 B3 . . 115.23(14)
C26 P2 B3 . . 114.72(16)
C51 P3 C53 . . 104.98(18)
C51 P3 C52 . . 105.6(2)
C53 P3 C52 . . 102.62(19)
C51 P3 B6 . . 111.11(16)
C53 P3 B6 . . 115.47(16)
C52 P3 B6 . . 115.91(17)
C56 P4 C55 . . 104.74(18)
C56 P4 C54 . . 105.4(2)
C55 P4 C54 . . 105.17(16)
C56 P4 B6 . . 113.31(16)
C55 P4 B6 . . 111.46(15)
C54 P4 B6 . . 115.78(16)
C18 Si1 C19 . . 108.22(17)
C18 Si1 C17 . . 104.71(17)
C19 Si1 C17 . . 106.94(16)
C18 Si1 C15 . . 110.70(15)
C19 Si1 C15 . . 112.93(14)
C17 Si1 C15 . . 112.89(15)
C22 Si2 C21 . . 107.84(16)
C22 Si2 C20 . . 106.20(18)
C21 Si2 C20 . . 105.20(17)
C22 Si2 C15 . . 109.48(15)
C21 Si2 C15 . . 116.16(14)
C20 Si2 C15 . . 111.43(15)
C46 Si3 C45 . . 107.9(2)
C46 Si3 C47 . . 107.28(18)
C45 Si3 C47 . . 107.73(19)
C46 Si3 C43 . . 110.26(16)
C45 Si3 C43 . . 111.41(16)
C47 Si3 C43 . . 112.03(16)
C49 Si4 C50 . . 105.92(17)
C49 Si4 C43 . . 112.91(17)
C50 Si4 C43 . . 110.71(14)
C49 Si4 C48 . . 109.56(18)
C50 Si4 C48 . . 106.20(18)
C43 Si4 C48 . . 111.19(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
B1 O1 . 1.375(4)
B1 N1 . 1.416(4)
B1 C15 . 1.595(5)
B2 C13 . 1.427(4)
B2 B3 . 1.575(4)
B2 Mg1 . 2.721(3)
B3 P1 . 1.889(3)
B3 P2 . 1.892(3)
B3 Mg1 . 2.405(3)
B4 O2 . 1.371(4)
B4 N2 . 1.421(4)
B4 C43 . 1.583(4)
B5 C41 . 1.418(4)
B5 B6 . 1.579(5)
B5 Mg2 . 2.710(3)
B6 P4 . 1.893(3)
B6 P3 . 1.894(3)
B6 Mg2 . 2.413(3)
Br1 Mg1 . 2.5712(10)
Br1 Mg1 2_675 2.5937(10)
Br2 Mg1 . 2.4596(10)
Br3 Mg2 . 2.4660(10)
Br4 Mg2 . 2.5618(9)
Br4 Mg2 2_666 2.5809(9)
C1 C6 . 1.399(5)
C1 C2 . 1.401(4)
C1 N1 . 1.440(4)
C2 C3 . 1.404(5)
C2 C10 . 1.507(5)
C3 C4 . 1.364(6)
C3 H3 . 0.95
C4 C5 . 1.384(6)
C4 H4 . 0.95
C5 C6 . 1.397(5)
C5 H5 . 0.95
C6 C7 . 1.515(5)
C7 C8 . 1.527(6)
C7 C9 . 1.530(6)
C7 H7 . 1.0
C8 H8A . 0.98
C8 H8B . 0.98
C8 H8C . 0.98
C9 H9A . 0.98
C9 H9B . 0.98
C9 H9C . 0.98
C10 C12 . 1.523(5)
C10 C11 . 1.532(5)
C10 H10 . 1.0
C11 H11A . 0.98
C11 H11B . 0.98
C11 H11C . 0.98
C12 H12A . 0.98
C12 H12B . 0.98
C12 H12C . 0.98
C13 N1 . 1.438(4)
C13 C14 . 1.515(4)
C14 C15 . 1.595(4)
C14 H14A . 0.99
C14 H14B . 0.99
C15 Si2 . 1.891(3)
C15 Si1 . 1.898(3)
C16 O1 . 1.422(4)
C16 H16A . 0.98
C16 H16B . 0.98
C16 H16C . 0.98
C17 Si1 . 1.876(3)
C17 H17A . 0.98
C17 H17B . 0.98
C17 H17C . 0.98
C18 Si1 . 1.869(4)
C18 H18A . 0.98
C18 H18B . 0.98
C18 H18C . 0.98
C19 Si1 . 1.875(3)
C19 H19A . 0.98
C19 H19B . 0.98
C19 H19C . 0.98
C20 Si2 . 1.883(4)
C20 H20A . 0.98
C20 H20B . 0.98
C20 H20C . 0.98
C21 Si2 . 1.880(4)
C21 H21A . 0.98
C21 H21B . 0.98
C21 H21C . 0.98
C22 Si2 . 1.870(3)
C22 H22A . 0.98
C22 H22B . 0.98
C22 H22C . 0.98
C23 P1 . 1.801(3)
C23 H23A . 0.98
C23 H23B . 0.98
C23 H23C . 0.98
C24 P1 . 1.806(3)
C24 H24A . 0.98
C24 H24B . 0.98
C24 H24C . 0.98
C25 P1 . 1.814(3)
C25 H25A . 0.98
C25 H25B . 0.98
C25 H25C . 0.98
C26 P2 . 1.809(3)
C26 H26A . 0.98
C26 H26B . 0.98
C26 H26C . 0.98
C27 P2 . 1.803(3)
C27 H27A . 0.98
C27 H27B . 0.98
C27 H27C . 0.98
C28 P2 . 1.795(3)
C28 H28A . 0.98
C28 H28B . 0.98
C28 H28C . 0.98
C29 C30 . 1.407(5)
C29 C34 . 1.415(4)
C29 N2 . 1.432(4)
C30 C31 . 1.401(5)
C30 C38 . 1.519(5)
C31 C32 . 1.370(5)
C31 H31 . 0.95
C32 C33 . 1.378(5)
C32 H32 . 0.95
C33 C34 . 1.387(5)
C33 H33 . 0.95
C34 C35 . 1.508(9)
C34 C35A . 1.521(13)
C35 C37 . 1.515(14)
C35 C36 . 1.540(19)
C35 H35 . 1.0
C36 H36A . 0.98
C36 H36B . 0.98
C36 H36C . 0.98
C37 H37A . 0.98
C37 H37B . 0.98
C37 H37C . 0.98
C35A C36A . 1.53(3)
C35A C37A . 1.59(3)
C35A H35A . 1.0
C36A H36D . 0.98
C36A H36E . 0.98
C36A H36F . 0.98
C37A H37D . 0.98
C37A H37E . 0.98
C37A H37F . 0.98
C38 C40 . 1.528(6)
C38 C39 . 1.529(6)
C38 H38 . 1.0
C39 H39A . 0.98
C39 H39B . 0.98
C39 H39C . 0.98
C40 H40A . 0.98
C40 H40B . 0.98
C40 H40C . 0.98
C41 N2 . 1.461(3)
C41 C42 . 1.519(4)
C42 C43 . 1.575(4)
C42 H42A . 0.99
C42 H42B . 0.99
C43 Si4 . 1.877(3)
C43 Si3 . 1.886(3)
C44 O2 . 1.420(4)
C44 H44A . 0.98
C44 H44B . 0.98
C44 H44C . 0.98
C45 Si3 . 1.873(4)
C45 H45A . 0.98
C45 H45B . 0.98
C45 H45C . 0.98
C46 Si3 . 1.857(4)
C46 H46A . 0.98
C46 H46B . 0.98
C46 H46C . 0.98
C47 Si3 . 1.878(4)
C47 H47A . 0.98
C47 H47B . 0.98
C47 H47C . 0.98
C48 Si4 . 1.880(4)
C48 H48A . 0.98
C48 H48B . 0.98
C48 H48C . 0.98
C49 Si4 . 1.871(4)
C49 H49A . 0.98
C49 H49B . 0.98
C49 H49C . 0.98
C50 Si4 . 1.877(3)
C50 H50A . 0.98
C50 H50B . 0.98
C50 H50C . 0.98
C51 P3 . 1.785(4)
C51 H51A . 0.98
C51 H51B . 0.98
C51 H51C . 0.98
C52 P3 . 1.817(4)
C52 H52A . 0.98
C52 H52B . 0.98
C52 H52C . 0.98
C53 P3 . 1.807(3)
C53 H53A . 0.98
C53 H53B . 0.98
C53 H53C . 0.98
C54 P4 . 1.818(3)
C54 H54A . 0.98
C54 H54B . 0.98
C54 H54C . 0.98
C55 P4 . 1.807(3)
C55 H55A . 0.98
C55 H55B . 0.98
C55 H55C . 0.98
C56 P4 . 1.789(4)
C56 H56A . 0.98
C56 H56B . 0.98
C56 H56C . 0.98
C57 C58 . 1.383(13)
C57 H57A . 0.98
C57 H57B . 0.98
C57 H57C . 0.98
C58 C59 . 1.349(10)
C58 C63 . 1.381(12)
C59 C60 . 1.369(13)
C59 H59 . 0.95
C60 C61 . 1.406(12)
C60 H60 . 0.95
C61 C62 . 1.430(9)
C61 H61 . 0.95
C62 C63 . 1.363(12)
C62 H62 . 0.95
C63 H63 . 0.95
C58A C59A . 1.39
C58A C63A . 1.39
C58A H58A . 0.95
C59A C60A . 1.39
C59A H59A . 0.95
C60A C61A . 1.39
C60A H60A . 0.95
C61A C62A . 1.39
C61A H61A . 0.95
C62A C63A . 1.39
C62A H62A . 0.95
C63A H63A . 0.95
Mg1 Mg1 2_675 3.6066(18)
Mg2 Mg2 2_666 3.6325(18)
