#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:31:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180014 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/08/7030845.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_7030845
loop_
_publ_author_name
'Schwamm, Ryan J.'
'Day, Benjamin M.'
'Mansfield, Natalie E.'
'Knowelden, William'
'Hitchcock, Peter B.'
'Coles, Martyn P.'
_publ_section_title
;
 Catalytic bond forming reactions promoted by amidinate, guanidinate and
 phosphaguanidinate compounds of magnesium.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14302
_journal_page_last               14314
_journal_paper_doi               10.1039/c4dt01097c
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C58 H108 Br2 Mg2 N4 O2 P2'
_chemical_formula_sum            'C58 H108 Br2 Mg2 N4 O2 P2'
_chemical_formula_weight         1163.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-10-08T20:09:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                88.234(3)
_cell_angle_beta                 79.663(4)
_cell_angle_gamma                67.527(11)
_cell_formula_units_Z            1
_cell_length_a                   9.6349(14)
_cell_length_b                   11.1469(9)
_cell_length_c                   16.5610(19)
_cell_measurement_reflns_used    26626
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     1615.5(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.958865E-1
_diffrn_orient_matrix_UB_12      0.719834E-1
_diffrn_orient_matrix_UB_13      -0.95244E-2
_diffrn_orient_matrix_UB_21      -0.398586E-1
_diffrn_orient_matrix_UB_22      0.103989E-1
_diffrn_orient_matrix_UB_23      0.605051E-1
_diffrn_orient_matrix_UB_31      0.475653E-1
_diffrn_orient_matrix_UB_32      0.644344E-1
_diffrn_orient_matrix_UB_33      0.47247E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19523
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         3.59
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6791
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0537P)²+0.6564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                4905
_reflns_number_total             6791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01097c2.cif
_cod_data_source_block           compound7-bmd_cy2p_mg
_cod_depositor_comments
'Adding full bibliography for 7030844--7030850.cif.'
_cod_original_cell_volume        1615.5(3)
_cod_database_code               7030845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br 0.42720(4) 0.89683(3) 0.953957(17) 0.04491(12) Uani 1 1 d . . .
P P 0.63852(7) 1.14577(7) 0.64901(4) 0.02658(16) Uani 1 1 d . . .
Mg Mg 0.63143(10) 0.98938(9) 0.89624(5) 0.0329(2) Uani 1 1 d . . .
O O 0.8413(3) 0.8562(2) 0.91308(14) 0.0582(6) Uani 1 1 d DU . .
N1 N 0.6451(3) 1.1421(2) 0.82524(13) 0.0335(5) Uani 1 1 d . . .
N2 N 0.6458(2) 0.9633(2) 0.76905(13) 0.0300(5) Uani 1 1 d . . .
C1 C 0.6448(3) 1.0820(3) 0.75641(15) 0.0274(6) Uani 1 1 d . A .
C2 C 0.6535(3) 1.2699(3) 0.82714(17) 0.0402(7) Uani 1 1 d . A .
H2 H 0.662 1.3001 0.7696 0.048 Uiso 1 1 calc R . .
C3 C 0.5110(4) 1.3696(3) 0.8792(2) 0.0512(8) Uani 1 1 d . . .
H3A H 0.5022 1.3428 0.9369 0.061 Uiso 1 1 calc R A .
H3B H 0.4192 1.3734 0.8587 0.061 Uiso 1 1 calc R . .
C4 C 0.5194(5) 1.5040(3) 0.8759(2) 0.0746(12) Uani 1 1 d . A .
H4A H 0.5193 1.5337 0.8189 0.09 Uiso 1 1 calc R . .
H4B H 0.428 1.5665 0.9116 0.09 Uiso 1 1 calc R . .
C5 C 0.6596(6) 1.5018(4) 0.9033(3) 0.0803(14) Uani 1 1 d . . .
H5A H 0.6518 1.4854 0.9627 0.096 Uiso 1 1 calc R A .
H5B H 0.6662 1.5879 0.8953 0.096 Uiso 1 1 calc R . .
C6 C 0.8034(5) 1.3989(4) 0.8569(3) 0.0745(12) Uani 1 1 d . A .
H6A H 0.8919 1.3951 0.8809 0.089 Uiso 1 1 calc R . .
H6B H 0.8203 1.4226 0.7989 0.089 Uiso 1 1 calc R . .
C7 C 0.7926(4) 1.2644(3) 0.8603(2) 0.0544(9) Uani 1 1 d . . .
H7A H 0.886 1.1998 0.8273 0.065 Uiso 1 1 calc R A .
H7B H 0.7852 1.2369 0.9178 0.065 Uiso 1 1 calc R . .
C8 C 0.6391(3) 0.8790(3) 0.70523(16) 0.0318(6) Uani 1 1 d . A .
H8 H 0.6891 0.8994 0.6512 0.038 Uiso 1 1 calc R . .
C9 C 0.4780(4) 0.8994(3) 0.6996(2) 0.0560(9) Uani 1 1 d . . .
H9A H 0.4231 0.9906 0.6863 0.067 Uiso 1 1 calc R A .
H9B H 0.4254 0.8838 0.7535 0.067 Uiso 1 1 calc R . .
C10 C 0.4721(4) 0.8087(3) 0.6340(2) 0.0620(10) Uani 1 1 d . A .
H10A H 0.3645 0.822 0.6341 0.074 Uiso 1 1 calc R . .
H10B H 0.5152 0.8302 0.5793 0.074 Uiso 1 1 calc R . .
C11 C 0.5618(4) 0.6671(3) 0.6496(2) 0.0487(8) Uani 1 1 d . . .
H11A H 0.5114 0.6424 0.7012 0.058 Uiso 1 1 calc R A .
H11B H 0.5629 0.611 0.6041 0.058 Uiso 1 1 calc R . .
C12 C 0.7225(4) 0.6466(3) 0.6560(2) 0.0559(9) Uani 1 1 d . A .
H12A H 0.7761 0.6615 0.6022 0.067 Uiso 1 1 calc R . .
H12B H 0.7769 0.5555 0.6698 0.067 Uiso 1 1 calc R . .
C13 C 0.7271(3) 0.7383(3) 0.7217(2) 0.0468(8) Uani 1 1 d . . .
H13A H 0.6826 0.7176 0.7764 0.056 Uiso 1 1 calc R A .
H13B H 0.8346 0.7248 0.7224 0.056 Uiso 1 1 calc R . .
C14 C 0.4723(3) 1.3049(3) 0.66751(17) 0.0314(6) Uani 1 1 d . . .
H14 H 0.4987 1.3654 0.6994 0.038 Uiso 1 1 calc R . .
C15 C 0.3314(3) 1.2875(3) 0.7163(2) 0.0509(9) Uani 1 1 d . . .
H15A H 0.3074 1.2245 0.6863 0.061 Uiso 1 1 calc R . .
H15B H 0.353 1.252 0.7702 0.061 Uiso 1 1 calc R . .
C16 C 0.1942(4) 1.4167(4) 0.7294(3) 0.0726(12) Uani 1 1 d . . .
H16A H 0.1041 1.4026 0.7603 0.087 Uiso 1 1 calc R . .
H16B H 0.2158 1.4777 0.7626 0.087 Uiso 1 1 calc R . .
C17 C 0.1586(3) 1.4760(3) 0.6482(3) 0.0605(10) Uani 1 1 d . . .
H17A H 0.1259 1.4196 0.6175 0.073 Uiso 1 1 calc R . .
H17B H 0.0734 1.562 0.6587 0.073 Uiso 1 1 calc R . .
C18 C 0.2960(4) 1.4915(3) 0.5972(3) 0.0640(10) Uani 1 1 d . . .
H18A H 0.319 1.558 0.6242 0.077 Uiso 1 1 calc R . .
H18B H 0.2728 1.5224 0.5427 0.077 Uiso 1 1 calc R . .
C19 C 0.4363(3) 1.3639(3) 0.5860(2) 0.0519(9) Uani 1 1 d . . .
H19A H 0.4183 1.3011 0.5524 0.062 Uiso 1 1 calc R . .
H19B H 0.5255 1.38 0.5557 0.062 Uiso 1 1 calc R . .
C20 C 0.8086(3) 1.1919(3) 0.62642(17) 0.0303(6) Uani 1 1 d . . .
H20 H 0.7841 1.276 0.6566 0.036 Uiso 1 1 calc R . .
C21 C 0.9471(3) 1.0888(3) 0.65336(19) 0.0421(7) Uani 1 1 d . . .
H21A H 0.9715 1.0049 0.6243 0.051 Uiso 1 1 calc R . .
H21B H 0.9234 1.0771 0.7131 0.051 Uiso 1 1 calc R . .
C22 C 1.0850(3) 1.1273(4) 0.6349(2) 0.0571(9) Uani 1 1 d . . .
H22A H 1.064 1.2063 0.6685 0.069 Uiso 1 1 calc R . .
H22B H 1.1745 1.0567 0.6506 0.069 Uiso 1 1 calc R . .
C23 C 1.1227(3) 1.1532(3) 0.5450(2) 0.0515(9) Uani 1 1 d . . .
H23A H 1.2051 1.1872 0.5371 0.062 Uiso 1 1 calc R . .
H23B H 1.1607 1.0706 0.5121 0.062 Uiso 1 1 calc R . .
C24 C 0.9855(3) 1.2496(3) 0.5147(2) 0.0548(9) Uani 1 1 d . . .
H24A H 1.0116 1.2566 0.4546 0.066 Uiso 1 1 calc R . .
H24B H 0.9579 1.3362 0.5411 0.066 Uiso 1 1 calc R . .
C25 C 0.8482(3) 1.2092(3) 0.53395(19) 0.0460(8) Uani 1 1 d . . .
H25A H 0.8721 1.1266 0.5035 0.055 Uiso 1 1 calc R . .
H25B H 0.759 1.2764 0.5156 0.055 Uiso 1 1 calc R . .
C26 C 0.8845(17) 0.7880(12) 0.9850(7) 0.106(4) Uani 0.558(8) 1 d PDU A 1
H26A H 0.9838 0.7178 0.9629 0.127 Uiso 0.558(8) 1 calc PR A 1
H26B H 0.9105 0.8497 1.015 0.127 Uiso 0.558(8) 1 calc PR A 1
C27 C 0.8344(16) 0.7405(16) 1.0356(9) 0.198(9) Uani 0.558(8) 1 d PDU A 1
H27A H 0.9019 0.7122 1.0762 0.297 Uiso 0.558(8) 1 calc PR A 1
H27B H 0.8231 0.6651 1.0132 0.297 Uiso 0.558(8) 1 calc PR A 1
H27C H 0.734 0.8025 1.0621 0.297 Uiso 0.558(8) 1 calc PR A 1
C28 C 0.9697(9) 0.8319(9) 0.8468(5) 0.072(2) Uani 0.558(8) 1 d PDU A 1
H28A H 0.9325 0.8738 0.797 0.086 Uiso 0.558(8) 1 calc PR A 1
H28B H 1.0212 0.7372 0.8342 0.086 Uiso 0.558(8) 1 calc PR A 1
C29 C 1.0816(14) 0.8827(13) 0.8679(10) 0.122(5) Uani 0.558(8) 1 d PDU A 1
H29A H 1.1665 0.8653 0.8215 0.183 Uiso 0.558(8) 1 calc PR A 1
H29B H 1.1208 0.8395 0.9162 0.183 Uiso 0.558(8) 1 calc PR A 1
H29C H 1.0311 0.9766 0.88 0.183 Uiso 0.558(8) 1 calc PR A 1
C26A C 0.854(2) 0.7419(17) 0.9612(14) 0.112(5) Uani 0.442(8) 1 d PDU A 2
H26C H 0.8418 0.7769 1.0174 0.134 Uiso 0.442(8) 1 calc PR A 2
H26D H 0.7549 0.7352 0.9595 0.134 Uiso 0.442(8) 1 calc PR A 2
C27A C 0.9277(17) 0.6386(11) 0.9663(9) 0.112(5) Uani 0.442(8) 1 d PDU A 2
H27D H 0.89 0.6063 1.0178 0.169 Uiso 0.442(8) 1 calc PR A 2
H27E H 1.0326 0.631 0.9656 0.169 Uiso 0.442(8) 1 calc PR A 2
H27F H 0.9257 0.5872 0.9198 0.169 Uiso 0.442(8) 1 calc PR A 2
C28A C 0.9752(11) 0.8934(11) 0.8930(10) 0.100(4) Uani 0.442(8) 1 d PDU A 2
H28C H 1.0239 0.8848 0.9418 0.12 Uiso 0.442(8) 1 calc PR A 2
H28D H 0.9416 0.9853 0.8775 0.12 Uiso 0.442(8) 1 calc PR A 2
C29A C 1.088(2) 0.8088(19) 0.8238(10) 0.146(7) Uani 0.442(8) 1 d PDU A 2
H29D H 1.1774 0.8324 0.8123 0.219 Uiso 0.442(8) 1 calc PR A 2
H29E H 1.041 0.8205 0.7747 0.219 Uiso 0.442(8) 1 calc PR A 2
H29F H 1.1196 0.7177 0.8388 0.219 Uiso 0.442(8) 1 calc PR A 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_3
Mg Br Mg 93.54(3) 2_677
C14 P C20 104.05(12) .
C14 P C1 102.28(12) .
C20 P C1 103.19(11) .
O Mg N1 113.43(10) .
O Mg N2 101.19(10) .
N1 Mg N2 64.27(9) .
O Mg C1 111.69(10) .
N1 Mg C1 32.30(8) .
N2 Mg C1 32.02(8) .
O Mg Br 108.25(8) .
N1 Mg Br 137.56(8) .
N2 Mg Br 100.53(7) .
C1 Mg Br 121.82(7) .
O Mg Br 92.71(7) 2_677
N1 Mg Br 99.03(7) 2_677
N2 Mg Br 161.48(7) 2_677
C1 Mg Br 130.61(7) 2_677
Br Mg Br 86.46(3) 2_677
C26 O C28 112.5(7) .
C28 O C26A 112.5(10) .
C26 O C28A 95.7(9) .
C26A O C28A 119.0(8) .
C26 O Mg 129.3(6) .
C28 O Mg 118.0(4) .
C26A O Mg 121.0(7) .
C28A O Mg 118.4(5) .
C1 N1 C2 123.5(2) .
C1 N1 Mg 92.10(16) .
C2 N1 Mg 144.39(18) .
C1 N2 C8 123.9(2) .
C1 N2 Mg 90.81(15) .
C8 N2 Mg 144.80(17) .
N2 C1 N1 112.7(2) .
N2 C1 P 118.63(18) .
N1 C1 P 128.7(2) .
N2 C1 Mg 57.17(13) .
N1 C1 Mg 55.61(13) .
P C1 Mg 173.92(13) .
N1 C2 C7 111.4(3) .
N1 C2 C3 111.9(2) .
C7 C2 C3 108.7(3) .
N1 C2 H2 108.3 .
C7 C2 H2 108.3 .
C3 C2 H2 108.3 .
C2 C3 C4 110.5(3) .
C2 C3 H3A 109.5 .
C4 C3 H3A 109.5 .
C2 C3 H3B 109.5 .
C4 C3 H3B 109.5 .
H3A C3 H3B 108.1 .
C5 C4 C3 111.4(3) .
C5 C4 H4A 109.3 .
C3 C4 H4A 109.3 .
C5 C4 H4B 109.3 .
C3 C4 H4B 109.3 .
H4A C4 H4B 108 .
C4 C5 C6 112.3(3) .
C4 C5 H5A 109.1 .
C6 C5 H5A 109.1 .
C4 C5 H5B 109.1 .
C6 C5 H5B 109.1 .
H5A C5 H5B 107.9 .
C5 C6 C7 111.3(3) .
C5 C6 H6A 109.4 .
C7 C6 H6A 109.4 .
C5 C6 H6B 109.4 .
C7 C6 H6B 109.4 .
H6A C6 H6B 108 .
C2 C7 C6 110.1(3) .
C2 C7 H7A 109.6 .
C6 C7 H7A 109.6 .
C2 C7 H7B 109.6 .
C6 C7 H7B 109.6 .
H7A C7 H7B 108.1 .
N2 C8 C9 112.2(2) .
N2 C8 C13 109.7(2) .
C9 C8 C13 110.0(2) .
N2 C8 H8 108.3 .
C9 C8 H8 108.3 .
C13 C8 H8 108.3 .
C8 C9 C10 111.8(3) .
C8 C9 H9A 109.2 .
C10 C9 H9A 109.2 .
C8 C9 H9B 109.2 .
C10 C9 H9B 109.2 .
H9A C9 H9B 107.9 .
C11 C10 C9 111.2(3) .
C11 C10 H10A 109.4 .
C9 C10 H10A 109.4 .
C11 C10 H10B 109.4 .
C9 C10 H10B 109.4 .
H10A C10 H10B 108 .
C12 C11 C10 110.4(3) .
C12 C11 H11A 109.6 .
C10 C11 H11A 109.6 .
C12 C11 H11B 109.6 .
C10 C11 H11B 109.6 .
H11A C11 H11B 108.1 .
C11 C12 C13 111.7(3) .
C11 C12 H12A 109.3 .
C13 C12 H12A 109.3 .
C11 C12 H12B 109.3 .
C13 C12 H12B 109.3 .
H12A C12 H12B 107.9 .
C8 C13 C12 111.2(3) .
C8 C13 H13A 109.4 .
C12 C13 H13A 109.4 .
C8 C13 H13B 109.4 .
C12 C13 H13B 109.4 .
H13A C13 H13B 108 .
C19 C14 C15 109.1(2) .
C19 C14 P 109.98(19) .
C15 C14 P 110.8(2) .
C19 C14 H14 109 .
C15 C14 H14 109 .
P C14 H14 109 .
C16 C15 C14 110.9(3) .
C16 C15 H15A 109.5 .
C14 C15 H15A 109.5 .
C16 C15 H15B 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 108 .
C17 C16 C15 111.3(3) .
C17 C16 H16A 109.4 .
C15 C16 H16A 109.4 .
C17 C16 H16B 109.4 .
C15 C16 H16B 109.4 .
H16A C16 H16B 108 .
C18 C17 C16 110.9(3) .
C18 C17 H17A 109.5 .
C16 C17 H17A 109.5 .
C18 C17 H17B 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 108 .
C17 C18 C19 111.9(3) .
C17 C18 H18A 109.2 .
C19 C18 H18A 109.2 .
C17 C18 H18B 109.2 .
C19 C18 H18B 109.2 .
H18A C18 H18B 107.9 .
C14 C19 C18 112.3(3) .
C14 C19 H19A 109.1 .
C18 C19 H19A 109.1 .
C14 C19 H19B 109.1 .
C18 C19 H19B 109.1 .
H19A C19 H19B 107.9 .
C21 C20 C25 108.6(2) .
C21 C20 P 111.26(19) .
C25 C20 P 110.13(18) .
C21 C20 H20 108.9 .
C25 C20 H20 108.9 .
P C20 H20 108.9 .
C20 C21 C22 110.9(3) .
C20 C21 H21A 109.5 .
C22 C21 H21A 109.5 .
C20 C21 H21B 109.5 .
C22 C21 H21B 109.5 .
H21A C21 H21B 108 .
C23 C22 C21 112.2(3) .
C23 C22 H22A 109.2 .
C21 C22 H22A 109.2 .
C23 C22 H22B 109.2 .
C21 C22 H22B 109.2 .
H22A C22 H22B 107.9 .
C24 C23 C22 111.8(3) .
C24 C23 H23A 109.3 .
C22 C23 H23A 109.3 .
C24 C23 H23B 109.3 .
C22 C23 H23B 109.3 .
H23A C23 H23B 107.9 .
C23 C24 C25 111.6(3) .
C23 C24 H24A 109.3 .
C25 C24 H24A 109.3 .
C23 C24 H24B 109.3 .
C25 C24 H24B 109.3 .
H24A C24 H24B 108 .
C24 C25 C20 110.7(3) .
C24 C25 H25A 109.5 .
C20 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
C20 C25 H25B 109.5 .
H25A C25 H25B 108.1 .
C27 C26 O 137.6(16) .
C27 C26 H26A 102.7 .
O C26 H26A 102.7 .
C27 C26 H26B 102.7 .
O C26 H26B 102.7 .
H26A C26 H26B 105 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
O C28 C29 111.7(9) .
O C28 H28A 109.3 .
C29 C28 H28A 109.3 .
O C28 H28B 109.3 .
C29 C28 H28B 109.3 .
H28A C28 H28B 108 .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C27A C26A O 143(2) .
C27A C26A H26C 101.2 .
O C26A H26C 101.2 .
C27A C26A H26D 101.2 .
O C26A H26D 101.2 .
H26C C26A H26D 104.5 .
C26A C27A H27D 109.5 .
C26A C27A H27E 109.5 .
H27D C27A H27E 109.5 .
C26A C27A H27F 109.5 .
H27D C27A H27F 109.5 .
H27E C27A H27F 109.5 .
O C28A C29A 110.2(14) .
O C28A H28C 109.6 .
C29A C28A H28C 109.6 .
O C28A H28D 109.6 .
C29A C28A H28D 109.6 .
H28C C28A H28D 108.1 .
C28A C29A H29D 109.5 .
C28A C29A H29E 109.5 .
H29D C29A H29E 109.5 .
C28A C29A H29F 109.5 .
H29D C29A H29F 109.5 .
H29E C29A H29F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br Mg 2.5818(10) .
Br Mg 2.6882(10) 2_677
P C14 1.868(3) .
P C20 1.872(3) .
P C1 1.898(3) .
Mg O 2.062(2) .
Mg N1 2.071(2) .
Mg N2 2.108(2) .
Mg C1 2.508(3) .
Mg Br 2.6882(10) 2_677
O C26 1.432(8) .
O C28 1.444(8) .
O C26A 1.460(11) .
O C28A 1.481(11) .
N1 C1 1.341(3) .
N1 C2 1.459(3) .
N2 C1 1.330(3) .
N2 C8 1.461(3) .
C2 C7 1.518(4) .
C2 C3 1.527(4) .
C2 H2 1 .
C3 C4 1.529(5) .
C3 H3A 0.99 .
C3 H3B 0.99 .
C4 C5 1.492(6) .
C4 H4A 0.99 .
C4 H4B 0.99 .
C5 C6 1.511(6) .
C5 H5A 0.99 .
C5 H5B 0.99 .
C6 C7 1.540(5) .
C6 H6A 0.99 .
C6 H6B 0.99 .
C7 H7A 0.99 .
C7 H7B 0.99 .
C8 C9 1.500(4) .
C8 C13 1.514(4) .
C8 H8 1 .
C9 C10 1.528(4) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 C11 1.522(5) .
C10 H10A 0.99 .
C10 H10B 0.99 .
C11 C12 1.499(4) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 C13 1.532(4) .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 H13A 0.99 .
C13 H13B 0.99 .
C14 C19 1.522(4) .
C14 C15 1.526(4) .
C14 H14 1 .
C15 C16 1.526(5) .
C15 H15A 0.99 .
C15 H15B 0.99 .
C16 C17 1.517(5) .
C16 H16A 0.99 .
C16 H16B 0.99 .
C17 C18 1.503(5) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C18 C19 1.530(4) .
C18 H18A 0.99 .
C18 H18B 0.99 .
C19 H19A 0.99 .
C19 H19B 0.99 .
C20 C21 1.520(4) .
C20 C25 1.535(4) .
C20 H20 1 .
C21 C22 1.525(4) .
C21 H21A 0.99 .
C21 H21B 0.99 .
C22 C23 1.513(5) .
C22 H22A 0.99 .
C22 H22B 0.99 .
C23 C24 1.507(5) .
C23 H23A 0.99 .
C23 H23B 0.99 .
C24 C25 1.533(4) .
C24 H24A 0.99 .
C24 H24B 0.99 .
C25 H25A 0.99 .
C25 H25B 0.99 .
C26 C27 1.113(14) .
C26 H26A 0.99 .
C26 H26B 0.99 .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 C29 1.490(11) .
C28 H28A 0.99 .
C28 H28B 0.99 .
C29 H29A 0.98 .
C29 H29B 0.98 .
C29 H29C 0.98 .
C26A C27A 1.108(15) .
C26A H26C 0.99 .
C26A H26D 0.99 .
C27A H27D 0.98 .
C27A H27E 0.98 .
C27A H27F 0.98 .
C28A C29A 1.490(14) .
C28A H28C 0.99 .
C28A H28D 0.99 .
C29A H29D 0.98 .
C29A H29E 0.98 .
C29A H29F 0.98 .
