# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

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

data_tpmgcls10d
_database_code_depnum_ccdc_archive 'CCDC 1424708'
_audit_update_record             
;
2015-09-15 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H43 B Cl Mg N6'
_chemical_formula_weight         522.24

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'
Mg Mg 0.0486 0.0363 '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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.726(5)
_cell_length_b                   17.928(9)
_cell_length_c                   17.689(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.136(8)
_cell_angle_gamma                90
_cell_volume                     3084(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      30.47

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.169
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50136
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.136
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18702
_reflns_number_gt                15837
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_max     0.955
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component 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)+(0.0804P)²+0.5193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 6363 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18702
_refine_ls_number_parameters     674
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1405
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT870_tpmgcls10d          
;
PROBLEM: ALERTS Related to Twinning Effects Suppressed ..          ! Info 
RESPONSE: The possibility of space group P2(1)2(1)2 was considered. However, the solution obtained was not as satisfactory as that refined in the P2(1).
;
# end validation Reply Form

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg -0.03146(10) 0.41063(6) 0.45624(6) 0.0220(2) Uani 1 1 d . . . . .
Mg2 Mg -0.03144(10) -0.03043(6) 0.04378(6) 0.0220(2) Uani 1 1 d . . . . .
Cl1 Cl 0.04178(9) 0.32131(5) 0.37477(6) 0.0369(2) Uani 1 1 d . . . . .
Cl2 Cl 0.04183(9) 0.05885(5) 0.12527(6) 0.0369(2) Uani 1 1 d . . . . .
B1 B -0.1267(3) 0.5261(2) 0.56490(19) 0.0197(6) Uani 1 1 d . . . . .
H1 H -0.1590 0.5652 0.6011 0.024 Uiso 1 1 calc R U . . .
B2 B -0.1270(3) -0.14580(19) -0.06496(19) 0.0189(6) Uani 1 1 d . . . . .
H2 H -0.1596 -0.1848 -0.1012 0.023 Uiso 1 1 calc R U . . .
N11 N -0.1557(3) 0.38515(16) 0.54935(16) 0.0242(5) Uani 1 1 d . . . . .
N12 N -0.1843(3) 0.44942(15) 0.58961(15) 0.0202(5) Uani 1 1 d . . . . .
N21 N 0.1048(3) 0.47782(15) 0.51711(15) 0.0205(5) Uani 1 1 d . . . . .
N22 N 0.0328(3) 0.52332(15) 0.56643(15) 0.0201(5) Uani 1 1 d . . . . .
N31 N -0.1519(3) 0.50097(17) 0.42297(15) 0.0253(5) Uani 1 1 d . . . . .
N32 N -0.1765(3) 0.54641(15) 0.48452(15) 0.0206(5) Uani 1 1 d . . . . .
N41 N -0.1519(3) -0.12089(17) 0.07694(16) 0.0260(6) Uani 1 1 d . . . . .
N42 N -0.1766(3) -0.16624(15) 0.01567(15) 0.0209(5) Uani 1 1 d . . . . .
N51 N 0.1047(3) -0.09761(15) -0.01699(15) 0.0209(5) Uani 1 1 d . . . . .
N52 N 0.0325(3) -0.14316(15) -0.06644(15) 0.0195(5) Uani 1 1 d . . . . .
N61 N -0.1556(3) -0.00495(15) -0.04926(16) 0.0238(5) Uani 1 1 d . . . . .
N62 N -0.1841(3) -0.06937(15) -0.08958(15) 0.0204(5) Uani 1 1 d . . . . .
C11 C -0.2195(3) 0.3296(2) 0.5854(2) 0.0276(6) Uani 1 1 d . . . . .
C12 C -0.2889(4) 0.3572(2) 0.6488(2) 0.0306(7) Uani 1 1 d . . . . .
H12A H -0.3419 0.3294 0.6840 0.037 Uiso 1 1 calc R U . . .
C13 C -0.2646(3) 0.4332(2) 0.64955(18) 0.0250(6) Uani 1 1 d . . . . .
C14 C -0.3162(4) 0.4905(2) 0.7036(2) 0.0336(8) Uani 1 1 d . . . . .
H14A H -0.3811 0.4673 0.7388 0.050 Uiso 1 1 calc R U . . .
H14B H -0.3629 0.5303 0.6756 0.050 Uiso 1 1 calc R U . . .
H14C H -0.2387 0.5115 0.7320 0.050 Uiso 1 1 calc R U . . .
C15 C -0.2145(4) 0.2496(2) 0.5569(3) 0.0401(9) Uani 1 1 d . . . . .
C16 C -0.3020(7) 0.2005(3) 0.6095(4) 0.075(2) Uani 1 1 d . . . . .
H16A H -0.3047 0.1495 0.5897 0.113 Uiso 1 1 calc R U . . .
H16B H -0.3957 0.2205 0.6120 0.113 Uiso 1 1 calc R U . . .
H16C H -0.2613 0.2003 0.6602 0.113 Uiso 1 1 calc R U . . .
C17 C -0.2742(5) 0.2459(3) 0.4766(3) 0.0472(11) Uani 1 1 d . . . . .
H17A H -0.2727 0.1941 0.4588 0.071 Uiso 1 1 calc R U . . .
H17B H -0.2188 0.2769 0.4427 0.071 Uiso 1 1 calc R U . . .
H17C H -0.3691 0.2641 0.4769 0.071 Uiso 1 1 calc R U . . .
C18 C -0.0656(5) 0.2213(3) 0.5570(4) 0.0551(13) Uani 1 1 d . . . . .
H18A H -0.0641 0.1686 0.5423 0.083 Uiso 1 1 calc R U . . .
H18B H -0.0264 0.2267 0.6078 0.083 Uiso 1 1 calc R U . . .
H18C H -0.0111 0.2504 0.5210 0.083 Uiso 1 1 calc R U . . .
C21 C 0.2392(3) 0.49072(17) 0.52984(17) 0.0199(5) Uani 1 1 d . . . . .
C22 C 0.2537(3) 0.54367(18) 0.58781(17) 0.0212(6) Uani 1 1 d . . . . .
H22A H 0.3372 0.5625 0.6082 0.025 Uiso 1 1 calc R U . . .
C23 C 0.1210(3) 0.56290(17) 0.60941(17) 0.0199(5) Uani 1 1 d . . . . .
C24 C 0.0750(4) 0.6167(2) 0.6687(2) 0.0280(7) Uani 1 1 d . . . . .
H24A H 0.1550 0.6346 0.6972 0.042 Uiso 1 1 calc R U . . .
H24B H 0.0111 0.5918 0.7032 0.042 Uiso 1 1 calc R U . . .
H24C H 0.0288 0.6591 0.6446 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3511(3) 0.4517(2) 0.48562(19) 0.0253(6) Uani 1 1 d . . . . .
C26 C 0.4917(4) 0.4837(3) 0.5076(3) 0.0479(12) Uani 1 1 d . . . . .
H26A H 0.5634 0.4597 0.4773 0.072 Uiso 1 1 calc R U . . .
H26B H 0.5092 0.4741 0.5613 0.072 Uiso 1 1 calc R U . . .
H26C H 0.4926 0.5375 0.4983 0.072 Uiso 1 1 calc R U . . .
C27 C 0.3304(4) 0.4645(2) 0.4003(2) 0.0348(8) Uani 1 1 d . . . . .
H27A H 0.4031 0.4387 0.3723 0.052 Uiso 1 1 calc R U . . .
H27B H 0.3344 0.5180 0.3894 0.052 Uiso 1 1 calc R U . . .
H27C H 0.2406 0.4448 0.3849 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3487(5) 0.3677(2) 0.5028(3) 0.0384(8) Uani 1 1 d . . . . .
H28A H 0.4195 0.3426 0.4727 0.058 Uiso 1 1 calc R U . . .
H28B H 0.2582 0.3473 0.4898 0.058 Uiso 1 1 calc R U . . .
H28C H 0.3670 0.3597 0.5567 0.058 Uiso 1 1 calc R U . . .
C31 C -0.2074(4) 0.5347(2) 0.3627(2) 0.0322(8) Uani 1 1 d . . . . .
C32 C -0.2686(4) 0.6017(2) 0.3845(2) 0.0337(8) Uani 1 1 d . . . . .
H32A H -0.3153 0.6362 0.3529 0.040 Uiso 1 1 calc R U . . .
C33 C -0.2473(3) 0.60752(19) 0.4619(2) 0.0258(6) Uani 1 1 d . . . . .
C34 C -0.2946(4) 0.6669(2) 0.5149(2) 0.0352(8) Uani 1 1 d . . . . .
H34A H -0.3452 0.7051 0.4866 0.053 Uiso 1 1 calc R U . . .
H34B H -0.2148 0.6897 0.5397 0.053 Uiso 1 1 calc R U . . .
H34C H -0.3549 0.6449 0.5532 0.053 Uiso 1 1 calc R U . . .
C35 C -0.2033(5) 0.5000(4) 0.2846(2) 0.0580(16) Uani 1 1 d . . . . .
C41 C -0.2072(4) -0.1545(2) 0.1374(2) 0.0326(8) Uani 1 1 d . . . . .
C42 C -0.2684(4) -0.2213(2) 0.1153(2) 0.0332(7) Uani 1 1 d . . . . .
H42A H -0.3151 -0.2558 0.1468 0.040 Uiso 1 1 calc R U . . .
C43 C -0.2476(3) -0.22719(19) 0.0381(2) 0.0260(6) Uani 1 1 d . . . . .
C44 C -0.2945(4) -0.2867(2) -0.0151(2) 0.0352(8) Uani 1 1 d . . . . .
H44A H -0.3457 -0.3247 0.0130 0.053 Uiso 1 1 calc R U . . .
H44B H -0.2145 -0.3097 -0.0393 0.053 Uiso 1 1 calc R U . . .
H44C H -0.3542 -0.2647 -0.0538 0.053 Uiso 1 1 calc R U . . .
C45 C -0.2033(5) -0.1195(4) 0.2155(2) 0.0565(15) Uani 1 1 d . . . . .
C51 C 0.2395(3) -0.11056(17) -0.02996(17) 0.0197(5) Uani 1 1 d . . . . .
C52 C 0.2539(3) -0.16333(18) -0.08773(18) 0.0216(6) Uani 1 1 d . . . . .
H52A H 0.3374 -0.1822 -0.1079 0.026 Uiso 1 1 calc R U . . .
C53 C 0.1211(3) -0.18247(17) -0.10953(17) 0.0200(5) Uani 1 1 d . . . . .
C54 C 0.0753(4) -0.2365(2) -0.1687(2) 0.0276(7) Uani 1 1 d . . . . .
H54A H 0.1559 -0.2576 -0.1941 0.041 Uiso 1 1 calc R U . . .
H54B H 0.0175 -0.2107 -0.2059 0.041 Uiso 1 1 calc R U . . .
H54C H 0.0224 -0.2768 -0.1451 0.041 Uiso 1 1 calc R U . . .
C55 C 0.3516(3) -0.0712(2) 0.01447(19) 0.0249(6) Uani 1 1 d . . . . .
C56 C 0.4922(4) -0.1035(3) -0.0077(3) 0.0471(12) Uani 1 1 d . . . . .
H56A H 0.5646 -0.0790 0.0218 0.071 Uiso 1 1 calc R U . . .
H56B H 0.5082 -0.0950 -0.0617 0.071 Uiso 1 1 calc R U . . .
H56C H 0.4934 -0.1572 0.0026 0.071 Uiso 1 1 calc R U . . .
C57 C 0.3307(4) -0.0842(3) 0.0997(2) 0.0353(8) Uani 1 1 d . . . . .
H57A H 0.4039 -0.0591 0.1280 0.053 Uiso 1 1 calc R U . . .
H57B H 0.3334 -0.1379 0.1103 0.053 Uiso 1 1 calc R U . . .
H57C H 0.2413 -0.0640 0.1149 0.053 Uiso 1 1 calc R U . . .
C58 C 0.3487(4) 0.0122(2) -0.0029(3) 0.0388(9) Uani 1 1 d . . . . .
H58A H 0.4188 0.0376 0.0275 0.058 Uiso 1 1 calc R U . . .
H58B H 0.2578 0.0323 0.0093 0.058 Uiso 1 1 calc R U . . .
H58C H 0.3677 0.0201 -0.0567 0.058 Uiso 1 1 calc R U . . .
C61 C -0.2196(3) 0.0509(2) -0.0855(2) 0.0286(7) Uani 1 1 d . . . . .
C62 C -0.2887(4) 0.0228(2) -0.1489(2) 0.0309(7) Uani 1 1 d . . . . .
H62A H -0.3415 0.0504 -0.1845 0.037 Uiso 1 1 calc R U . . .
C63 C -0.2649(3) -0.0530(2) -0.14943(18) 0.0249(6) Uani 1 1 d . . . . .
C64 C -0.3160(4) -0.1101(2) -0.2039(2) 0.0336(8) Uani 1 1 d . . . . .
H64A H -0.3811 -0.0869 -0.2392 0.050 Uiso 1 1 calc R U . . .
H64B H -0.3623 -0.1502 -0.1762 0.050 Uiso 1 1 calc R U . . .
H64C H -0.2384 -0.1308 -0.2321 0.050 Uiso 1 1 calc R U . . .
C65 C -0.2142(4) 0.1304(2) -0.0570(3) 0.0408(9) Uani 1 1 d . . . . .
C66 C -0.3027(7) 0.1796(3) -0.1092(4) 0.075(2) Uani 1 1 d . . . . .
H66A H -0.2985 0.2315 -0.0918 0.112 Uiso 1 1 calc R U . . .
H66B H -0.3982 0.1622 -0.1079 0.112 Uiso 1 1 calc R U . . .
H66C H -0.2678 0.1764 -0.1610 0.112 Uiso 1 1 calc R U . . .
C67 C -0.2746(5) 0.1344(3) 0.0232(3) 0.0472(11) Uani 1 1 d . . . . .
H67A H -0.2727 0.1862 0.0410 0.071 Uiso 1 1 calc R U . . .
H67B H -0.2198 0.1032 0.0574 0.071 Uiso 1 1 calc R U . . .
H67C H -0.3697 0.1164 0.0224 0.071 Uiso 1 1 calc R U . . .
C68 C -0.0656(5) 0.1591(3) -0.0577(4) 0.0531(12) Uani 1 1 d . . . . .
H68A H -0.0644 0.2120 -0.0438 0.080 Uiso 1 1 calc R U . . .
H68B H -0.0269 0.1529 -0.1084 0.080 Uiso 1 1 calc R U . . .
H68C H -0.0106 0.1306 -0.0212 0.080 Uiso 1 1 calc R U . . .
C71 C 0.3260(5) 0.2138(3) 0.2801(3) 0.0556(15) Uani 1 1 d . . . . .
H71A H 0.2416 0.2302 0.3013 0.067 Uiso 1 1 calc R U . . .
C72 C 0.3259(5) 0.1659(3) 0.2199(3) 0.0550(14) Uani 1 1 d . . . . .
H72A H 0.2415 0.1493 0.1986 0.066 Uiso 1 1 calc R U . . .
C73 C 0.4497(6) 0.1419(3) 0.1903(3) 0.0518(12) Uani 1 1 d . . . . .
H73A H 0.4502 0.1084 0.1487 0.062 Uiso 1 1 calc R U . . .
C74 C 0.5708(5) 0.1658(3) 0.2203(3) 0.0489(11) Uani 1 1 d . . . . .
H74A H 0.6554 0.1486 0.1999 0.059 Uiso 1 1 calc R U . . .
C75 C 0.5708(5) 0.2144(3) 0.2798(3) 0.0488(11) Uani 1 1 d . . . . .
H75A H 0.6556 0.2316 0.3001 0.059 Uiso 1 1 calc R U . . .
C76 C 0.4498(6) 0.2384(3) 0.3101(3) 0.0517(12) Uani 1 1 d . . . . .
H76A H 0.4504 0.2719 0.3518 0.062 Uiso 1 1 calc R U . . .
C36 C -0.2840(11) 0.5493(6) 0.2300(3) 0.116(4) Uani 1 1 d . . . . .
H36A H -0.2707 0.5313 0.1782 0.174 Uiso 1 1 calc R U . . .
H36B H -0.2512 0.6008 0.2340 0.174 Uiso 1 1 calc R U . . .
H36C H -0.3819 0.5474 0.2427 0.174 Uiso 1 1 calc R U . . .
C37 C -0.2680(5) 0.4212(4) 0.2875(3) 0.070(2) Uani 1 1 d . . . . .
H37A H -0.2706 0.4000 0.2365 0.105 Uiso 1 1 calc R U . . .
H37B H -0.3618 0.4246 0.3073 0.105 Uiso 1 1 calc R U . . .
H37C H -0.2127 0.3891 0.3205 0.105 Uiso 1 1 calc R U . . .
C38 C -0.0545(6) 0.4941(4) 0.2562(3) 0.0652(16) Uani 1 1 d . . . . .
H38A H -0.0545 0.4768 0.2037 0.098 Uiso 1 1 calc R U . . .
H38B H -0.0036 0.4587 0.2878 0.098 Uiso 1 1 calc R U . . .
H38C H -0.0104 0.5432 0.2591 0.098 Uiso 1 1 calc R U . . .
C46 C -0.2833(11) -0.1692(6) 0.2702(3) 0.119(4) Uani 1 1 d . . . . .
H46A H -0.2500 -0.2206 0.2662 0.179 Uiso 1 1 calc R U . . .
H46B H -0.3814 -0.1675 0.2575 0.179 Uiso 1 1 calc R U . . .
H46C H -0.2698 -0.1512 0.3220 0.179 Uiso 1 1 calc R U . . .
C47 C -0.0542(6) -0.1138(4) 0.2435(3) 0.0644(16) Uani 1 1 d . . . . .
H47A H -0.0042 -0.0776 0.2124 0.097 Uiso 1 1 calc R U . . .
H47B H -0.0098 -0.1627 0.2395 0.097 Uiso 1 1 calc R U . . .
H47C H -0.0534 -0.0974 0.2963 0.097 Uiso 1 1 calc R U . . .
C48 C -0.2682(5) -0.0412(4) 0.2127(3) 0.071(2) Uani 1 1 d . . . . .
H48A H -0.2142 -0.0092 0.1791 0.106 Uiso 1 1 calc R U . . .
H48B H -0.2690 -0.0198 0.2636 0.106 Uiso 1 1 calc R U . . .
H48C H -0.3626 -0.0449 0.1936 0.106 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N31 2.083(3) . ?
Mg1 N21 2.088(3) . ?
Mg1 N11 2.095(3) . ?
Mg1 Cl1 2.2700(15) . ?
Mg2 N41 2.086(3) . ?
Mg2 N61 2.089(3) . ?
Mg2 N51 2.090(3) . ?
Mg2 Cl2 2.2677(15) . ?
B1 N32 1.544(4) . ?
B1 N12 1.548(4) . ?
B1 N22 1.553(4) . ?
B2 N62 1.541(4) . ?
B2 N42 1.551(4) . ?
B2 N52 1.552(4) . ?
N11 C11 1.337(5) . ?
N11 N12 1.383(4) . ?
N12 C13 1.350(4) . ?
N21 C21 1.346(4) . ?
N21 N22 1.386(4) . ?
N22 C23 1.347(4) . ?
N31 C31 1.339(5) . ?
N31 N32 1.381(4) . ?
N32 C33 1.354(4) . ?
N41 C41 1.341(5) . ?
N41 N42 1.375(4) . ?
N42 C43 1.352(4) . ?
N51 C51 1.351(4) . ?
N51 N52 1.386(4) . ?
N52 C53 1.350(4) . ?
N61 C61 1.341(5) . ?
N61 N62 1.385(4) . ?
N62 C63 1.350(4) . ?
C11 C12 1.400(5) . ?
C11 C15 1.520(5) . ?
C12 C13 1.383(5) . ?
C13 C14 1.492(5) . ?
C15 C17 1.535(7) . ?
C15 C18 1.535(6) . ?
C15 C16 1.539(7) . ?
C21 C22 1.404(4) . ?
C21 C25 1.512(4) . ?
C22 C23 1.390(4) . ?
C23 C24 1.495(5) . ?
C25 C26 1.533(5) . ?
C25 C28 1.537(5) . ?
C25 C27 1.539(5) . ?
C31 C32 1.395(6) . ?
C31 C35 1.515(5) . ?
C32 C33 1.388(5) . ?
C33 C34 1.492(5) . ?
C35 C36 1.524(8) . ?
C35 C38 1.536(7) . ?
C35 C37 1.548(10) . ?
C41 C42 1.392(6) . ?
C41 C45 1.518(5) . ?
C42 C43 1.385(5) . ?
C43 C44 1.492(5) . ?
C45 C46 1.529(8) . ?
C45 C47 1.535(7) . ?
C45 C48 1.539(10) . ?
C51 C52 1.400(4) . ?
C51 C55 1.517(4) . ?
C52 C53 1.390(4) . ?
C53 C54 1.494(4) . ?
C55 C58 1.526(5) . ?
C55 C56 1.536(5) . ?
C55 C57 1.539(5) . ?
C61 C62 1.401(5) . ?
C61 C65 1.514(5) . ?
C62 C63 1.377(5) . ?
C63 C64 1.491(5) . ?
C65 C68 1.533(6) . ?
C65 C66 1.538(7) . ?
C65 C67 1.539(7) . ?
C71 C72 1.369(8) . ?
C71 C76 1.387(8) . ?
C72 C73 1.383(8) . ?
C73 C74 1.360(7) . ?
C74 C75 1.366(7) . ?
C75 C76 1.365(7) . ?

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
N31 Mg1 N21 93.03(12) . . ?
N31 Mg1 N11 93.82(12) . . ?
N21 Mg1 N11 94.99(12) . . ?
N31 Mg1 Cl1 123.11(10) . . ?
N21 Mg1 Cl1 122.31(9) . . ?
N11 Mg1 Cl1 121.85(10) . . ?
N41 Mg2 N61 93.88(12) . . ?
N41 Mg2 N51 93.07(12) . . ?
N61 Mg2 N51 94.97(12) . . ?
N41 Mg2 Cl2 123.08(10) . . ?
N61 Mg2 Cl2 121.77(10) . . ?
N51 Mg2 Cl2 122.35(9) . . ?
N32 B1 N12 110.9(2) . . ?
N32 B1 N22 109.5(2) . . ?
N12 B1 N22 109.2(2) . . ?
N62 B2 N42 110.9(2) . . ?
N62 B2 N52 109.1(2) . . ?
N42 B2 N52 109.6(2) . . ?
C11 N11 N12 106.3(3) . . ?
C11 N11 Mg1 143.8(2) . . ?
N12 N11 Mg1 109.9(2) . . ?
C13 N12 N11 110.0(3) . . ?
C13 N12 B1 128.6(3) . . ?
N11 N12 B1 121.4(2) . . ?
C21 N21 N22 106.6(2) . . ?
C21 N21 Mg1 143.2(2) . . ?
N22 N21 Mg1 110.06(18) . . ?
C23 N22 N21 110.1(2) . . ?
C23 N22 B1 128.9(3) . . ?
N21 N22 B1 121.0(2) . . ?
C31 N31 N32 107.0(3) . . ?
C31 N31 Mg1 143.3(2) . . ?
N32 N31 Mg1 109.5(2) . . ?
C33 N32 N31 109.5(3) . . ?
C33 N32 B1 128.4(3) . . ?
N31 N32 B1 122.2(3) . . ?
C41 N41 N42 107.0(3) . . ?
C41 N41 Mg2 143.2(2) . . ?
N42 N41 Mg2 109.6(2) . . ?
C43 N42 N41 109.6(3) . . ?
C43 N42 B2 128.4(3) . . ?
N41 N42 B2 122.1(3) . . ?
C51 N51 N52 106.4(2) . . ?
C51 N51 Mg2 143.4(2) . . ?
N52 N51 Mg2 110.08(18) . . ?
C53 N52 N51 109.9(2) . . ?
C53 N52 B2 129.2(2) . . ?
N51 N52 B2 120.8(2) . . ?
C61 N61 N62 106.5(3) . . ?
C61 N61 Mg2 143.7(2) . . ?
N62 N61 Mg2 109.7(2) . . ?
C63 N62 N61 109.7(3) . . ?
C63 N62 B2 128.6(3) . . ?
N61 N62 B2 121.6(2) . . ?
N11 C11 C12 110.1(3) . . ?
N11 C11 C15 121.9(3) . . ?
C12 C11 C15 127.9(3) . . ?
C13 C12 C11 105.9(3) . . ?
N12 C13 C12 107.7(3) . . ?
N12 C13 C14 123.5(3) . . ?
C12 C13 C14 128.8(3) . . ?
C11 C15 C17 109.7(4) . . ?
C11 C15 C18 110.0(4) . . ?
C17 C15 C18 110.0(4) . . ?
C11 C15 C16 108.7(4) . . ?
C17 C15 C16 109.0(5) . . ?
C18 C15 C16 109.4(5) . . ?
N21 C21 C22 109.5(3) . . ?
N21 C21 C25 122.2(3) . . ?
C22 C21 C25 128.3(3) . . ?
C23 C22 C21 106.1(3) . . ?
N22 C23 C22 107.7(3) . . ?
N22 C23 C24 123.0(3) . . ?
C22 C23 C24 129.2(3) . . ?
C21 C25 C26 109.8(3) . . ?
C21 C25 C28 109.9(3) . . ?
C26 C25 C28 109.2(4) . . ?
C21 C25 C27 110.3(3) . . ?
C26 C25 C27 107.9(3) . . ?
C28 C25 C27 109.7(3) . . ?
N31 C31 C32 109.8(3) . . ?
N31 C31 C35 122.0(4) . . ?
C32 C31 C35 128.1(4) . . ?
C33 C32 C31 106.0(3) . . ?
N32 C33 C32 107.7(3) . . ?
N32 C33 C34 123.3(3) . . ?
C32 C33 C34 128.9(3) . . ?
C31 C35 C36 109.0(5) . . ?
C31 C35 C38 110.6(4) . . ?
C36 C35 C38 108.5(6) . . ?
C31 C35 C37 109.4(4) . . ?
C36 C35 C37 109.9(6) . . ?
C38 C35 C37 109.4(5) . . ?
N41 C41 C42 109.6(3) . . ?
N41 C41 C45 122.0(4) . . ?
C42 C41 C45 128.4(4) . . ?
C43 C42 C41 106.2(3) . . ?
N42 C43 C42 107.6(3) . . ?
N42 C43 C44 123.3(3) . . ?
C42 C43 C44 129.1(3) . . ?
C41 C45 C46 108.9(5) . . ?
C41 C45 C47 110.0(4) . . ?
C46 C45 C47 108.4(6) . . ?
C41 C45 C48 109.8(4) . . ?
C46 C45 C48 110.0(6) . . ?
C47 C45 C48 109.6(5) . . ?
N51 C51 C52 109.8(3) . . ?
N51 C51 C55 121.9(3) . . ?
C52 C51 C55 128.3(3) . . ?
C53 C52 C51 105.9(3) . . ?
N52 C53 C52 107.9(3) . . ?
N52 C53 C54 123.0(3) . . ?
C52 C53 C54 129.0(3) . . ?
C51 C55 C58 109.8(3) . . ?
C51 C55 C56 109.4(3) . . ?
C58 C55 C56 109.5(3) . . ?
C51 C55 C57 109.9(3) . . ?
C58 C55 C57 110.1(3) . . ?
C56 C55 C57 108.2(3) . . ?
N61 C61 C62 109.6(3) . . ?
N61 C61 C65 121.9(3) . . ?
C62 C61 C65 128.5(3) . . ?
C63 C62 C61 106.2(3) . . ?
N62 C63 C62 107.9(3) . . ?
N62 C63 C64 123.4(3) . . ?
C62 C63 C64 128.7(3) . . ?
C61 C65 C68 110.2(4) . . ?
C61 C65 C66 108.7(4) . . ?
C68 C65 C66 109.3(5) . . ?
C61 C65 C67 109.7(4) . . ?
C68 C65 C67 110.7(4) . . ?
C66 C65 C67 108.2(5) . . ?
C72 C71 C76 119.8(4) . . ?
C71 C72 C73 119.4(4) . . ?
C74 C73 C72 120.5(5) . . ?
C73 C74 C75 120.0(5) . . ?
C76 C75 C74 120.4(5) . . ?
C75 C76 C71 119.8(5) . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.057

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

data_tpmgfs10d
_database_code_depnum_ccdc_archive 'CCDC 1424709'
_audit_update_record             
;
2015-09-16 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H40 B F Mg N6'
_chemical_formula_sum            'C24 H40 B F Mg N6'
_chemical_formula_weight         466.74

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.422(3)
_cell_length_b                   30.397(9)
_cell_length_c                   9.544(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.992(4)
_cell_angle_gamma                90
_cell_volume                     2699.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9138
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.55

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5435
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43077
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.340
_diffrn_reflns_theta_max         30.563
_diffrn_reflns_theta_full        25.000
_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             8255
_reflns_number_gt                6384
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+1.2446P] 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         8255
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Mg Mg -0.00836(5) 0.13946(2) 0.02583(5) 0.01903(11) Uani 1 1 d . . . . .
F F 0.16718(10) 0.15555(4) -0.00669(10) 0.0368(2) Uani 1 1 d . . . . .
N11 N -0.05195(12) 0.08258(4) 0.13641(12) 0.0192(2) Uani 1 1 d . . . . .
N12 N -0.19669(11) 0.07896(3) 0.14484(12) 0.0178(2) Uani 1 1 d . . . . .
N21 N -0.14033(12) 0.17820(4) 0.13215(12) 0.0186(2) Uani 1 1 d . . . . .
N22 N -0.27415(11) 0.15927(3) 0.13083(11) 0.0175(2) Uani 1 1 d . . . . .
N31 N -0.17450(12) 0.12562(4) -0.14039(12) 0.0197(2) Uani 1 1 d . . . . .
N32 N -0.29931(12) 0.11304(4) -0.09238(12) 0.0191(2) Uani 1 1 d . . . . .
B B -0.30801(15) 0.11258(5) 0.06862(15) 0.0176(3) Uani 1 1 d . . . . .
H H -0.4147(17) 0.1029(5) 0.0823(16) 0.017(4) Uiso 1 1 d . . . . .
C11 C 0.01461(14) 0.04918(4) 0.21226(14) 0.0206(3) Uani 1 1 d . . . . .
C12 C -0.08673(15) 0.02410(4) 0.27019(16) 0.0241(3) Uani 1 1 d . . . . .
H12A H -0.0687 -0.0013 0.3282 0.029 Uiso 1 1 calc R U . . .
C13 C -0.21843(15) 0.04384(4) 0.22575(15) 0.0207(3) Uani 1 1 d . . . . .
C14 C -0.36284(16) 0.03123(5) 0.25952(19) 0.0310(3) Uani 1 1 d . . . . .
H14A H -0.3535 0.0049 0.3197 0.047 Uiso 1 1 calc R U . . .
H14B H -0.4281 0.0250 0.1713 0.047 Uiso 1 1 calc R U . . .
H14C H -0.4016 0.0555 0.3097 0.047 Uiso 1 1 calc R U . . .
C15 C 0.17567(15) 0.04251(5) 0.22621(16) 0.0247(3) Uani 1 1 d . . . . .
C16 C 0.2516(3) 0.08131(11) 0.3101(4) 0.0508(9) Uani 0.808(6) 1 d . . P A 1
H16A H 0.2262 0.1088 0.2583 0.076 Uiso 0.808(6) 1 calc R U P A 1
H16B H 0.3559 0.0770 0.3218 0.076 Uiso 0.808(6) 1 calc R U P A 1
H16C H 0.2212 0.0829 0.4035 0.076 Uiso 0.808(6) 1 calc R U P A 1
C17 C 0.2187(3) -0.00031(12) 0.3033(5) 0.0666(13) Uani 0.808(6) 1 d . . P A 1
H17A H 0.1708 -0.0250 0.2491 0.100 Uiso 0.808(6) 1 calc R U P A 1
H17B H 0.1900 0.0005 0.3976 0.100 Uiso 0.808(6) 1 calc R U P A 1
H17C H 0.3231 -0.0041 0.3130 0.100 Uiso 0.808(6) 1 calc R U P A 1
C18 C 0.2201(3) 0.04096(17) 0.0769(3) 0.0655(12) Uani 0.808(6) 1 d . . P A 1
H18A H 0.2035 0.0698 0.0315 0.098 Uiso 0.808(6) 1 calc R U P A 1
H18B H 0.1627 0.0187 0.0193 0.098 Uiso 0.808(6) 1 calc R U P A 1
H18C H 0.3222 0.0334 0.0855 0.098 Uiso 0.808(6) 1 calc R U P A 1
C16A C 0.2552(15) 0.0825(6) 0.2467(19) 0.0508(9) Uani 0.192(6) 1 d . . P A 2
H16D H 0.2432 0.0991 0.1576 0.076 Uiso 0.192(6) 1 calc R U P A 2
H16E H 0.3572 0.0758 0.2764 0.076 Uiso 0.192(6) 1 calc R U P A 2
H16F H 0.2200 0.1001 0.3201 0.076 Uiso 0.192(6) 1 calc R U P A 2
C17A C 0.2259(14) 0.0176(5) 0.369(2) 0.0666(13) Uani 0.192(6) 1 d . . P A 2
H17D H 0.2020 0.0351 0.4480 0.100 Uiso 0.192(6) 1 calc R U P A 2
H17E H 0.3300 0.0130 0.3808 0.100 Uiso 0.192(6) 1 calc R U P A 2
H17F H 0.1771 -0.0109 0.3667 0.100 Uiso 0.192(6) 1 calc R U P A 2
C18A C 0.2068(14) 0.0152(7) 0.1145(14) 0.0655(12) Uani 0.192(6) 1 d . . P A 2
H18D H 0.1737 0.0296 0.0233 0.098 Uiso 0.192(6) 1 calc R U P A 2
H18E H 0.1575 -0.0130 0.1180 0.098 Uiso 0.192(6) 1 calc R U P A 2
H18F H 0.3107 0.0103 0.1251 0.098 Uiso 0.192(6) 1 calc R U P A 2
C21 C -0.14364(15) 0.21749(4) 0.19638(14) 0.0199(2) Uani 1 1 d . . . . .
C22 C -0.27926(15) 0.22411(4) 0.23526(15) 0.0228(3) Uani 1 1 d . . . . .
H22A H -0.3103 0.2491 0.2819 0.027 Uiso 1 1 calc R U . . .
C23 C -0.35919(14) 0.18691(4) 0.19226(14) 0.0197(2) Uani 1 1 d . . . . .
C24 C -0.51036(15) 0.17635(5) 0.20997(17) 0.0271(3) Uani 1 1 d . . . . .
H24A H -0.5538 0.2020 0.2488 0.041 Uiso 1 1 calc R U . . .
H24B H -0.5105 0.1514 0.2751 0.041 Uiso 1 1 calc R U . . .
H24C H -0.5659 0.1687 0.1176 0.041 Uiso 1 1 calc R U . . .
C25 C -0.01526(16) 0.24838(4) 0.21536(15) 0.0242(3) Uani 1 1 d . . . . .
C26 C -0.0014(2) 0.26918(6) 0.07176(19) 0.0439(5) Uani 1 1 d . . . . .
H26A H 0.0783 0.2903 0.0841 0.066 Uiso 1 1 calc R U . . .
H26B H -0.0909 0.2844 0.0342 0.066 Uiso 1 1 calc R U . . .
H26C H 0.0173 0.2461 0.0052 0.066 Uiso 1 1 calc R U . . .
C27 C -0.0382(2) 0.28441(6) 0.3224(2) 0.0422(4) Uani 1 1 d . . . . .
H27A H 0.0457 0.3039 0.3372 0.063 Uiso 1 1 calc R U . . .
H27B H -0.0507 0.2708 0.4127 0.063 Uiso 1 1 calc R U . . .
H27C H -0.1241 0.3015 0.2855 0.063 Uiso 1 1 calc R U . . .
C28 C 0.12367(17) 0.22379(5) 0.27351(19) 0.0351(4) Uani 1 1 d . . . . .
H28A H 0.2024 0.2450 0.2960 0.053 Uiso 1 1 calc R U . . .
H28B H 0.1468 0.2030 0.2020 0.053 Uiso 1 1 calc R U . . .
H28C H 0.1105 0.2078 0.3596 0.053 Uiso 1 1 calc R U . . .
C31 C -0.20158(15) 0.12510(4) -0.28286(14) 0.0201(3) Uani 1 1 d . . . . .
C32 C -0.34422(16) 0.11214(4) -0.32693(15) 0.0240(3) Uani 1 1 d . . . . .
H32A H -0.3914 0.1090 -0.4219 0.029 Uiso 1 1 calc R U . . .
C33 C -0.40289(15) 0.10491(4) -0.20457(15) 0.0220(3) Uani 1 1 d . . . . .
C34 C -0.55249(16) 0.09148(5) -0.18842(17) 0.0302(3) Uani 1 1 d . . . . .
H34A H -0.6094 0.0869 -0.2824 0.045 Uiso 1 1 calc R U . . .
H34B H -0.5968 0.1147 -0.1385 0.045 Uiso 1 1 calc R U . . .
H34C H -0.5491 0.0641 -0.1338 0.045 Uiso 1 1 calc R U . . .
C35 C -0.08745(16) 0.13836(4) -0.37098(14) 0.0230(3) Uani 1 1 d . . . . .
C36 C 0.04874(19) 0.11077(7) -0.33012(19) 0.0412(4) Uani 1 1 d . . . . .
H36A H 0.1193 0.1187 -0.3911 0.062 Uiso 1 1 calc R U . . .
H36B H 0.0248 0.0795 -0.3423 0.062 Uiso 1 1 calc R U . . .
H36C H 0.0892 0.1165 -0.2308 0.062 Uiso 1 1 calc R U . . .
C37 C -0.0514(2) 0.18728(5) -0.34579(19) 0.0396(4) Uani 1 1 d . . . . .
H37A H 0.0218 0.1960 -0.4029 0.059 Uiso 1 1 calc R U . . .
H37B H -0.0146 0.1921 -0.2451 0.059 Uiso 1 1 calc R U . . .
H37C H -0.1383 0.2049 -0.3732 0.059 Uiso 1 1 calc R U . . .
C38 C -0.1444(2) 0.13113(6) -0.52815(16) 0.0376(4) Uani 1 1 d . . . . .
H38A H -0.0709 0.1399 -0.5849 0.056 Uiso 1 1 calc R U . . .
H38B H -0.2311 0.1489 -0.5556 0.056 Uiso 1 1 calc R U . . .
H38C H -0.1676 0.1000 -0.5448 0.056 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
Mg F 1.7977(11) . ?
Mg N21 2.0872(12) . ?
Mg N31 2.0899(13) . ?
Mg N11 2.0995(13) . ?
N11 C11 1.3439(17) . ?
N11 N12 1.3829(15) . ?
N12 C13 1.3520(17) . ?
N12 B 1.5605(18) . ?
N21 C21 1.3451(17) . ?
N21 N22 1.3841(15) . ?
N22 C23 1.3558(16) . ?
N22 B 1.5522(18) . ?
N31 C31 1.3438(17) . ?
N31 N32 1.3811(16) . ?
N32 C33 1.3540(17) . ?
N32 B 1.5517(19) . ?
C11 C12 1.4013(19) . ?
C11 C15 1.5160(19) . ?
C12 C13 1.3838(19) . ?
C13 C14 1.496(2) . ?
C15 C18A 1.417(14) . ?
C15 C16A 1.425(17) . ?
C15 C17 1.519(3) . ?
C15 C16 1.538(3) . ?
C15 C18 1.547(3) . ?
C15 C17A 1.564(17) . ?
C21 C22 1.400(2) . ?
C21 C25 1.5196(19) . ?
C22 C23 1.3849(19) . ?
C23 C24 1.495(2) . ?
C25 C26 1.533(2) . ?
C25 C28 1.534(2) . ?
C25 C27 1.535(2) . ?
C31 C32 1.401(2) . ?
C31 C35 1.519(2) . ?
C32 C33 1.386(2) . ?
C33 C34 1.498(2) . ?
C35 C38 1.528(2) . ?
C35 C36 1.532(2) . ?
C35 C37 1.536(2) . ?

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
F Mg N21 124.36(5) . . ?
F Mg N31 121.59(5) . . ?
N21 Mg N31 92.88(5) . . ?
F Mg N11 124.64(5) . . ?
N21 Mg N11 92.41(5) . . ?
N31 Mg N11 91.93(5) . . ?
C11 N11 N12 106.86(10) . . ?
C11 N11 Mg 141.39(9) . . ?
N12 N11 Mg 111.52(8) . . ?
C13 N12 N11 109.56(10) . . ?
C13 N12 B 129.25(11) . . ?
N11 N12 B 121.19(10) . . ?
C21 N21 N22 106.69(11) . . ?
C21 N21 Mg 141.31(9) . . ?
N22 N21 Mg 111.85(8) . . ?
C23 N22 N21 109.73(10) . . ?
C23 N22 B 129.19(11) . . ?
N21 N22 B 121.06(10) . . ?
C31 N31 N32 107.19(11) . . ?
C31 N31 Mg 140.50(10) . . ?
N32 N31 Mg 112.30(8) . . ?
C33 N32 N31 109.51(11) . . ?
C33 N32 B 129.68(11) . . ?
N31 N32 B 120.70(10) . . ?
N32 B N22 109.34(10) . . ?
N32 B N12 109.38(10) . . ?
N22 B N12 109.73(10) . . ?
N11 C11 C12 109.52(12) . . ?
N11 C11 C15 121.65(12) . . ?
C12 C11 C15 128.83(12) . . ?
C13 C12 C11 106.07(12) . . ?
N12 C13 C12 107.99(12) . . ?
N12 C13 C14 123.33(12) . . ?
C12 C13 C14 128.67(13) . . ?
C18A C15 C16A 115.8(9) . . ?
C18A C15 C11 109.5(5) . . ?
C16A C15 C11 113.3(6) . . ?
C11 C15 C17 110.18(15) . . ?
C11 C15 C16 108.74(14) . . ?
C17 C15 C16 109.7(2) . . ?
C11 C15 C18 109.53(14) . . ?
C17 C15 C18 109.3(2) . . ?
C16 C15 C18 109.4(2) . . ?
C18A C15 C17A 107.5(9) . . ?
C16A C15 C17A 102.3(9) . . ?
C11 C15 C17A 107.7(5) . . ?
N21 C21 C22 109.61(12) . . ?
N21 C21 C25 121.89(12) . . ?
C22 C21 C25 128.47(12) . . ?
C23 C22 C21 106.30(12) . . ?
N22 C23 C22 107.66(12) . . ?
N22 C23 C24 123.62(12) . . ?
C22 C23 C24 128.71(12) . . ?
C21 C25 C26 109.00(12) . . ?
C21 C25 C28 111.12(12) . . ?
C26 C25 C28 109.71(14) . . ?
C21 C25 C27 109.15(13) . . ?
C26 C25 C27 109.93(14) . . ?
C28 C25 C27 107.91(13) . . ?
N31 C31 C32 109.19(12) . . ?
N31 C31 C35 121.21(12) . . ?
C32 C31 C35 129.58(12) . . ?
C33 C32 C31 106.38(12) . . ?
N32 C33 C32 107.72(12) . . ?
N32 C33 C34 122.80(13) . . ?
C32 C33 C34 129.47(13) . . ?
C31 C35 C38 109.58(13) . . ?
C31 C35 C36 110.55(12) . . ?
C38 C35 C36 108.83(13) . . ?
C31 C35 C37 109.19(12) . . ?
C38 C35 C37 109.16(13) . . ?
C36 C35 C37 109.52(15) . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.050

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

data_tpmgis10
_database_code_depnum_ccdc_archive 'CCDC 1424759'
_audit_update_record             
;
2015-09-16 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H40 B I Mg N6'
_chemical_formula_weight         574.64

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.469(3)
_cell_length_b                   16.987(5)
_cell_length_c                   16.162(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.359(4)
_cell_angle_gamma                90
_cell_volume                     2873.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.50

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.158
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46949
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.739
_diffrn_reflns_theta_max         30.659
_diffrn_reflns_theta_full        25.242
_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             8857
_reflns_number_gt                7017
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+1.7181P] 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         8857
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
Mg Mg 0.23332(7) 0.22277(4) 0.77943(4) 0.01989(14) Uani 1 1 d . . . . .
I I 0.43311(2) 0.13047(2) 0.81615(2) 0.03287(6) Uani 1 1 d . . . . .
N11 N 0.20260(18) 0.27687(11) 0.66375(11) 0.0223(4) Uani 1 1 d . . . . .
N12 N 0.09812(18) 0.32652(11) 0.66788(11) 0.0215(3) Uani 1 1 d . . . . .
N21 N 0.04452(18) 0.18248(11) 0.78039(11) 0.0242(4) Uani 1 1 d . . . . .
N22 N -0.03632(17) 0.24464(11) 0.76255(11) 0.0218(4) Uani 1 1 d . . . . .
N31 N 0.20028(17) 0.32456(10) 0.85030(10) 0.0197(3) Uani 1 1 d . . . . .
N32 N 0.08974(17) 0.36038(10) 0.82038(11) 0.0197(3) Uani 1 1 d . . . . .
B B 0.0133(2) 0.32826(14) 0.74471(14) 0.0203(4) Uani 1 1 d . . . . .
H H -0.0613 0.3636 0.7332 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2445(2) 0.28210(13) 0.58577(13) 0.0237(4) Uani 1 1 d . . . . .
C12 C 0.1684(2) 0.33471(14) 0.54086(13) 0.0274(5) Uani 1 1 d . . . . .
H12A H 0.1777 0.3493 0.4846 0.033 Uiso 1 1 calc R U . . .
C13 C 0.0771(2) 0.36153(12) 0.59370(13) 0.0246(4) Uani 1 1 d . . . . .
C14 C -0.0317(3) 0.41755(15) 0.57701(15) 0.0340(5) Uani 1 1 d . . . . .
H14A H -0.0360 0.4305 0.5179 0.051 Uiso 1 1 calc R U . . .
H14B H -0.0180 0.4658 0.6092 0.051 Uiso 1 1 calc R U . . .
H14C H -0.1121 0.3929 0.5930 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3554(2) 0.23324(15) 0.55613(13) 0.0287(5) Uani 1 1 d . . . . .
C16 C 0.4773(2) 0.2549(2) 0.60434(17) 0.0415(7) Uani 1 1 d . . . . .
H16A H 0.5471 0.2205 0.5872 0.062 Uiso 1 1 calc R U . . .
H16B H 0.4637 0.2481 0.6637 0.062 Uiso 1 1 calc R U . . .
H16C H 0.4994 0.3098 0.5931 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3267(3) 0.14507(15) 0.56714(16) 0.0326(5) Uani 1 1 d . . . . .
H17A H 0.3964 0.1139 0.5444 0.049 Uiso 1 1 calc R U . . .
H17B H 0.2464 0.1319 0.5379 0.049 Uiso 1 1 calc R U . . .
H17C H 0.3190 0.1332 0.6262 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3760(3) 0.24905(19) 0.46419(15) 0.0433(7) Uani 1 1 d . . . . .
H18A H 0.4475 0.2171 0.4452 0.065 Uiso 1 1 calc R U . . .
H18B H 0.3954 0.3049 0.4561 0.065 Uiso 1 1 calc R U . . .
H18C H 0.2983 0.2353 0.4324 0.065 Uiso 1 1 calc R U . . .
C21 C -0.0312(3) 0.11845(14) 0.78873(16) 0.0309(5) Uani 1 1 d . . . . .
C22 C -0.1585(3) 0.14016(15) 0.77739(16) 0.0330(5) Uani 1 1 d . . . . .
H22A H -0.2309 0.1067 0.7804 0.040 Uiso 1 1 calc R U . . .
C23 C -0.1589(2) 0.21980(15) 0.76090(13) 0.0273(5) Uani 1 1 d . . . . .
C24 C -0.2701(2) 0.27380(18) 0.74617(17) 0.0375(6) Uani 1 1 d . . . . .
H24A H -0.3499 0.2448 0.7538 0.056 Uiso 1 1 calc R U . . .
H24B H -0.2681 0.2944 0.6896 0.056 Uiso 1 1 calc R U . . .
H24C H -0.2652 0.3176 0.7855 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0231(3) 0.03785(16) 0.8082(2) 0.0468(7) Uani 1 1 d . . . . .
C26 C -0.0876(4) -0.0217(2) 0.8089(4) 0.0899(17) Uani 1 1 d . . . . .
H26A H -0.0532 -0.0749 0.8167 0.135 Uiso 1 1 calc R U . . .
H26B H -0.1355 -0.0190 0.7561 0.135 Uiso 1 1 calc R U . . .
H26C H -0.1445 -0.0091 0.8543 0.135 Uiso 1 1 calc R U . . .
C27 C 0.0904(4) 0.0389(2) 0.8938(2) 0.0547(9) Uani 1 1 d . . . . .
H27A H 0.1211 -0.0141 0.9074 0.082 Uiso 1 1 calc R U . . .
H27B H 0.0300 0.0562 0.9355 0.082 Uiso 1 1 calc R U . . .
H27C H 0.1629 0.0753 0.8929 0.082 Uiso 1 1 calc R U . . .
C28 C 0.1178(3) 0.01282(18) 0.7419(2) 0.0531(8) Uani 1 1 d . . . . .
H28A H 0.1482 -0.0407 0.7537 0.080 Uiso 1 1 calc R U . . .
H28B H 0.1905 0.0492 0.7424 0.080 Uiso 1 1 calc R U . . .
H28C H 0.0750 0.0140 0.6873 0.080 Uiso 1 1 calc R U . . .
C31 C 0.2398(2) 0.36735(12) 0.91633(13) 0.0211(4) Uani 1 1 d . . . . .
C32 C 0.1551(2) 0.42934(13) 0.92877(13) 0.0253(4) Uani 1 1 d . . . . .
H32A H 0.1608 0.4681 0.9711 0.030 Uiso 1 1 calc R U . . .
C33 C 0.0612(2) 0.42331(13) 0.86747(13) 0.0226(4) Uani 1 1 d . . . . .
C34 C -0.0551(2) 0.47367(14) 0.85300(15) 0.0287(5) Uani 1 1 d . . . . .
H34A H -0.0544 0.5171 0.8929 0.043 Uiso 1 1 calc R U . . .
H34B H -0.1321 0.4418 0.8600 0.043 Uiso 1 1 calc R U . . .
H34C H -0.0546 0.4950 0.7967 0.043 Uiso 1 1 calc R U . . .
C35 C 0.3578(2) 0.34668(15) 0.96842(14) 0.0271(5) Uani 1 1 d . . . . .
C36 C 0.3776(3) 0.4092(2) 1.03676(19) 0.0482(8) Uani 1 1 d . . . . .
H36A H 0.4564 0.3976 1.0684 0.072 Uiso 1 1 calc R U . . .
H36B H 0.3049 0.4082 1.0739 0.072 Uiso 1 1 calc R U . . .
H36C H 0.3840 0.4614 1.0114 0.072 Uiso 1 1 calc R U . . .
C37 C 0.3385(3) 0.26692(16) 1.01064(15) 0.0336(5) Uani 1 1 d . . . . .
H37A H 0.4103 0.2566 1.0491 0.050 Uiso 1 1 calc R U . . .
H37B H 0.3339 0.2253 0.9686 0.050 Uiso 1 1 calc R U . . .
H37C H 0.2588 0.2679 1.0412 0.050 Uiso 1 1 calc R U . . .
C38 C 0.4767(2) 0.34432(17) 0.91526(17) 0.0348(5) Uani 1 1 d . . . . .
H38A H 0.5506 0.3280 0.9494 0.052 Uiso 1 1 calc R U . . .
H38B H 0.4923 0.3968 0.8924 0.052 Uiso 1 1 calc R U . . .
H38C H 0.4634 0.3067 0.8699 0.052 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
Mg N21 2.092(2) . ?
Mg N11 2.1012(19) . ?
Mg N31 2.1073(19) . ?
Mg I 2.6696(9) . ?
N11 C11 1.347(3) . ?
N11 N12 1.384(3) . ?
N12 C13 1.352(3) . ?
N12 B 1.544(3) . ?
N21 C21 1.355(3) . ?
N21 N22 1.379(3) . ?
N22 C23 1.350(3) . ?
N22 B 1.542(3) . ?
N31 C31 1.348(3) . ?
N31 N32 1.385(2) . ?
N32 C33 1.350(3) . ?
N32 B 1.545(3) . ?
C11 C12 1.390(3) . ?
C11 C15 1.514(3) . ?
C12 C13 1.375(3) . ?
C13 C14 1.503(3) . ?
C15 C16 1.524(3) . ?
C15 C18 1.530(3) . ?
C15 C17 1.539(4) . ?
C21 C22 1.390(4) . ?
C21 C25 1.513(4) . ?
C22 C23 1.379(4) . ?
C23 C24 1.497(4) . ?
C25 C28 1.537(5) . ?
C25 C27 1.537(5) . ?
C25 C26 1.539(5) . ?
C31 C32 1.394(3) . ?
C31 C35 1.520(3) . ?
C32 C33 1.383(3) . ?
C33 C34 1.502(3) . ?
C35 C38 1.530(4) . ?
C35 C37 1.533(4) . ?
C35 C36 1.542(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
_geom_angle_publ_flag
N21 Mg N11 91.43(8) . . ?
N21 Mg N31 95.57(8) . . ?
N11 Mg N31 95.81(8) . . ?
N21 Mg I 122.80(6) . . ?
N11 Mg I 123.87(6) . . ?
N31 Mg I 119.93(6) . . ?
C11 N11 N12 106.28(17) . . ?
C11 N11 Mg 144.57(16) . . ?
N12 N11 Mg 109.15(12) . . ?
C13 N12 N11 109.74(18) . . ?
C13 N12 B 128.32(19) . . ?
N11 N12 B 121.38(16) . . ?
C21 N21 N22 106.13(19) . . ?
C21 N21 Mg 144.95(17) . . ?
N22 N21 Mg 108.85(13) . . ?
C23 N22 N21 110.06(19) . . ?
C23 N22 B 127.47(19) . . ?
N21 N22 B 122.44(17) . . ?
C31 N31 N32 106.13(17) . . ?
C31 N31 Mg 145.24(15) . . ?
N32 N31 Mg 108.50(12) . . ?
C33 N32 N31 110.21(17) . . ?
C33 N32 B 127.49(18) . . ?
N31 N32 B 122.29(17) . . ?
N22 B N12 109.60(17) . . ?
N22 B N32 110.35(17) . . ?
N12 B N32 110.27(18) . . ?
N11 C11 C12 109.6(2) . . ?
N11 C11 C15 121.9(2) . . ?
C12 C11 C15 128.4(2) . . ?
C13 C12 C11 106.70(19) . . ?
N12 C13 C12 107.7(2) . . ?
N12 C13 C14 123.0(2) . . ?
C12 C13 C14 129.3(2) . . ?
C11 C15 C16 110.2(2) . . ?
C11 C15 C18 109.7(2) . . ?
C16 C15 C18 108.6(2) . . ?
C11 C15 C17 110.1(2) . . ?
C16 C15 C17 109.8(2) . . ?
C18 C15 C17 108.4(2) . . ?
N21 C21 C22 109.6(2) . . ?
N21 C21 C25 122.0(2) . . ?
C22 C21 C25 128.4(2) . . ?
C23 C22 C21 106.5(2) . . ?
N22 C23 C22 107.7(2) . . ?
N22 C23 C24 123.2(2) . . ?
C22 C23 C24 129.1(2) . . ?
C21 C25 C28 110.6(3) . . ?
C21 C25 C27 109.8(3) . . ?
C28 C25 C27 110.0(3) . . ?
C21 C25 C26 108.5(3) . . ?
C28 C25 C26 108.8(3) . . ?
C27 C25 C26 109.3(3) . . ?
N31 C31 C32 109.70(19) . . ?
N31 C31 C35 122.96(19) . . ?
C32 C31 C35 127.3(2) . . ?
C33 C32 C31 106.53(19) . . ?
N32 C33 C32 107.43(19) . . ?
N32 C33 C34 123.6(2) . . ?
C32 C33 C34 129.0(2) . . ?
C31 C35 C38 110.90(19) . . ?
C31 C35 C37 109.7(2) . . ?
C38 C35 C37 110.2(2) . . ?
C31 C35 C36 109.4(2) . . ?
C38 C35 C36 108.8(2) . . ?
C37 C35 C36 107.8(2) . . ?

_refine_diff_density_max         1.770
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.094

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

data_tpmgbrs10
_database_code_depnum_ccdc_archive 'CCDC 1424773'
_audit_update_record             
;
2015-09-15 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H43 B Br Mg N6'
_chemical_formula_weight         566.70

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'
Mg Mg 0.0486 0.0363 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.724(4)
_cell_length_b                   18.118(7)
_cell_length_c                   17.751(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.132(6)
_cell_angle_gamma                90
_cell_volume                     3127(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      30.47

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.359
_shelx_estimated_absorpt_T_min   0.640
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5753
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50225
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.124
_diffrn_reflns_theta_max         30.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19088
_reflns_number_gt                14749
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.937
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component 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)+(0.0868P)²+2.6730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 5309 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.009(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19088
_refine_ls_number_parameters     644
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1845
_refine_ls_wR_factor_gt          0.1710
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


# start Validation Reply Form
_vrf_PLAT870_tpmgbrs10           
;
PROBLEM: ALERTS Related to Twinning Effects Suppressed ..          ! Info 
RESPONSE: The possibility of space group P2(1)2(1)2 was considered. However, the solution obtained was not as satisfactory as that refined in the P2(1). 
;
# end validation Reply Form


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg -0.0359(2) 0.41320(13) 0.45348(12) 0.0211(4) Uani 1 1 d . . . . .
Mg2 Mg -0.0362(2) -0.03333(13) 0.04638(12) 0.0206(4) Uani 1 1 d . . . . .
Br1 Br 0.03957(7) 0.31740(7) 0.36757(4) 0.03476(17) Uani 1 1 d . . . . .
Br2 Br 0.03943(7) 0.06242(7) 0.13244(4) 0.03467(17) Uani 1 1 d . . . . .
B1 B -0.1286(7) 0.5285(4) 0.5610(4) 0.0211(13) Uani 1 1 d . . . . .
H1 H -0.1596 0.5675 0.5971 0.025 Uiso 1 1 calc R U . . .
B2 B -0.1282(7) -0.1484(4) -0.0608(4) 0.0206(12) Uani 1 1 d . . . . .
H2 H -0.1593 -0.1873 -0.0969 0.025 Uiso 1 1 calc R U . . .
N11 N -0.1583(5) 0.3885(3) 0.5478(3) 0.0230(10) Uani 1 1 d . . . . .
N12 N -0.1877(5) 0.4526(3) 0.5859(3) 0.0222(10) Uani 1 1 d . . . . .
N21 N 0.1022(5) 0.4804(3) 0.5118(3) 0.0193(9) Uani 1 1 d . . . . .
N22 N 0.0312(5) 0.5247(3) 0.5615(3) 0.0210(10) Uani 1 1 d . . . . .
N31 N -0.1544(5) 0.5030(3) 0.4193(3) 0.0250(11) Uani 1 1 d . . . . .
N32 N -0.1779(5) 0.5489(3) 0.4801(3) 0.0214(10) Uani 1 1 d . . . . .
N41 N -0.1542(5) -0.1230(3) 0.0807(3) 0.0250(11) Uani 1 1 d . . . . .
N42 N -0.1780(5) -0.1690(3) 0.0201(3) 0.0215(10) Uani 1 1 d . . . . .
N51 N 0.1022(5) -0.1001(3) -0.0116(3) 0.0204(9) Uani 1 1 d . . . . .
N52 N 0.0312(5) -0.1448(3) -0.0613(3) 0.0200(10) Uani 1 1 d . . . . .
N61 N -0.1583(5) -0.0087(3) -0.0479(3) 0.0231(10) Uani 1 1 d . . . . .
N62 N -0.1874(5) -0.0732(3) -0.0857(3) 0.0219(10) Uani 1 1 d . . . . .
C11 C -0.2223(6) 0.3338(4) 0.5848(4) 0.0278(13) Uani 1 1 d . . . . .
C12 C -0.2914(7) 0.3635(4) 0.6477(4) 0.0289(13) Uani 1 1 d . . . . .
H12A H -0.3432 0.3370 0.6840 0.035 Uiso 1 1 calc R U . . .
C13 C -0.2688(6) 0.4387(4) 0.6459(4) 0.0243(12) Uani 1 1 d . . . . .
C14 C -0.3203(8) 0.4965(4) 0.6986(4) 0.0337(15) Uani 1 1 d . . . . .
H14A H -0.3900 0.4751 0.7319 0.051 Uiso 1 1 calc R U . . .
H14B H -0.3610 0.5371 0.6697 0.051 Uiso 1 1 calc R U . . .
H14C H -0.2436 0.5154 0.7290 0.051 Uiso 1 1 calc R U . . .
C15 C -0.2145(8) 0.2538(4) 0.5601(5) 0.0369(16) Uani 1 1 d . . . . .
C16 C -0.3010(13) 0.2066(5) 0.6146(8) 0.071(4) Uani 1 1 d . . . . .
H16A H -0.2992 0.1550 0.5981 0.107 Uiso 1 1 calc R U . . .
H16B H -0.3961 0.2245 0.6146 0.107 Uiso 1 1 calc R U . . .
H16C H -0.2626 0.2103 0.6655 0.107 Uiso 1 1 calc R U . . .
C17 C -0.2780(8) 0.2473(5) 0.4803(5) 0.0419(19) Uani 1 1 d . . . . .
H17A H -0.2694 0.1963 0.4625 0.063 Uiso 1 1 calc R U . . .
H17B H -0.2293 0.2804 0.4458 0.063 Uiso 1 1 calc R U . . .
H17C H -0.3754 0.2611 0.4821 0.063 Uiso 1 1 calc R U . . .
C18 C -0.0652(9) 0.2273(5) 0.5598(6) 0.046(2) Uani 1 1 d . . . . .
H18A H -0.0618 0.1758 0.5432 0.069 Uiso 1 1 calc R U . . .
H18B H -0.0268 0.2312 0.6108 0.069 Uiso 1 1 calc R U . . .
H18C H -0.0112 0.2580 0.5253 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2383(6) 0.4923(3) 0.5247(4) 0.0221(11) Uani 1 1 d . . . . .
C22 C 0.2522(6) 0.5438(4) 0.5829(4) 0.0231(12) Uani 1 1 d . . . . .
H22A H 0.3359 0.5621 0.6034 0.028 Uiso 1 1 calc R U . . .
C23 C 0.1199(6) 0.5632(4) 0.6048(3) 0.0207(10) Uani 1 1 d . . . . .
C24 C 0.0755(7) 0.6153(4) 0.6656(4) 0.0313(14) Uani 1 1 d . . . . .
H24A H 0.1559 0.6309 0.6949 0.047 Uiso 1 1 calc R U . . .
H24B H 0.0098 0.5904 0.6988 0.047 Uiso 1 1 calc R U . . .
H24C H 0.0317 0.6586 0.6428 0.047 Uiso 1 1 calc R U . . .
C25 C 0.3485(6) 0.4545(4) 0.4789(4) 0.0262(13) Uani 1 1 d . . . . .
C26 C 0.4902(7) 0.4866(6) 0.5004(5) 0.044(2) Uani 1 1 d . . . . .
H26A H 0.5610 0.4652 0.4678 0.066 Uiso 1 1 calc R U . . .
H26B H 0.5108 0.4747 0.5530 0.066 Uiso 1 1 calc R U . . .
H26C H 0.4888 0.5403 0.4938 0.066 Uiso 1 1 calc R U . . .
C27 C 0.3271(11) 0.4672(7) 0.3947(5) 0.0573(18) Uani 1 1 d . . . . .
H27A H 0.3942 0.4381 0.3663 0.086 Uiso 1 1 calc R U . . .
H27B H 0.3395 0.5197 0.3833 0.086 Uiso 1 1 calc R U . . .
H27C H 0.2338 0.4520 0.3805 0.086 Uiso 1 1 calc R U . . .
C28 C 0.3494(9) 0.3720(4) 0.4967(5) 0.0389(17) Uani 1 1 d . . . . .
H28A H 0.4262 0.3484 0.4704 0.058 Uiso 1 1 calc R U . . .
H28B H 0.2626 0.3498 0.4799 0.058 Uiso 1 1 calc R U . . .
H28C H 0.3599 0.3648 0.5511 0.058 Uiso 1 1 calc R U . . .
C31 C -0.2089(7) 0.5366(4) 0.3590(4) 0.0298(14) Uani 1 1 d . . . . .
C32 C -0.2690(7) 0.6039(4) 0.3804(4) 0.0319(14) Uani 1 1 d . . . . .
H32A H -0.3143 0.6385 0.3487 0.038 Uiso 1 1 calc R U . . .
C33 C -0.2482(7) 0.6095(4) 0.4576(4) 0.0257(12) Uani 1 1 d . . . . .
C34 C -0.2935(7) 0.6694(4) 0.5103(5) 0.0341(15) Uani 1 1 d . . . . .
H34A H -0.3421 0.7077 0.4818 0.051 Uiso 1 1 calc R U . . .
H34B H -0.2128 0.6910 0.5351 0.051 Uiso 1 1 calc R U . . .
H34C H -0.3551 0.6487 0.5484 0.051 Uiso 1 1 calc R U . . .
C35 C -0.2045(9) 0.5029(6) 0.2805(4) 0.046(2) Uani 1 1 d . . . . .
C36 C -0.0566(10) 0.4969(7) 0.2540(5) 0.054(2) Uani 1 1 d . . . . .
H36A H -0.0551 0.4834 0.2006 0.081 Uiso 1 1 calc R U . . .
H36B H -0.0088 0.4590 0.2835 0.081 Uiso 1 1 calc R U . . .
H36C H -0.0104 0.5445 0.2610 0.081 Uiso 1 1 calc R U . . .
C37 C -0.2826(11) 0.5521(7) 0.2249(5) 0.0573(18) Uani 1 1 d . . . . .
H37A H -0.3806 0.5523 0.2378 0.086 Uiso 1 1 calc R U . . .
H37B H -0.2709 0.5329 0.1737 0.086 Uiso 1 1 calc R U . . .
H37C H -0.2464 0.6025 0.2276 0.086 Uiso 1 1 calc R U . . .
C38 C -0.2713(8) 0.4273(7) 0.2814(5) 0.060(3) Uani 1 1 d . . . . .
H38A H -0.3629 0.4310 0.3040 0.090 Uiso 1 1 calc R U . . .
H38B H -0.2146 0.3933 0.3111 0.090 Uiso 1 1 calc R U . . .
H38C H -0.2796 0.4088 0.2297 0.090 Uiso 1 1 calc R U . . .
C41 C -0.2086(6) -0.1568(4) 0.1415(4) 0.0298(14) Uani 1 1 d . . . . .
C42 C -0.2689(8) -0.2243(4) 0.1197(4) 0.0325(14) Uani 1 1 d . . . . .
H42A H -0.3142 -0.2589 0.1513 0.039 Uiso 1 1 calc R U . . .
C43 C -0.2481(7) -0.2296(4) 0.0424(4) 0.0260(12) Uani 1 1 d . . . . .
C44 C -0.2934(8) -0.2898(4) -0.0103(5) 0.0339(15) Uani 1 1 d . . . . .
H44A H -0.3418 -0.3281 0.0182 0.051 Uiso 1 1 calc R U . . .
H44B H -0.2128 -0.3113 -0.0350 0.051 Uiso 1 1 calc R U . . .
H44C H -0.3553 -0.2691 -0.0486 0.051 Uiso 1 1 calc R U . . .
C45 C -0.2049(9) -0.1226(6) 0.2199(4) 0.048(2) Uani 1 1 d . . . . .
C46 C -0.0559(10) -0.1171(7) 0.2465(5) 0.054(2) Uani 1 1 d . . . . .
H46A H -0.0538 -0.1039 0.3001 0.081 Uiso 1 1 calc R U . . .
H46B H -0.0080 -0.0792 0.2173 0.081 Uiso 1 1 calc R U . . .
H46C H -0.0102 -0.1648 0.2393 0.081 Uiso 1 1 calc R U . . .
C47 C -0.2846(11) -0.1718(7) 0.2751(5) 0.0573(18) Uani 1 1 d . . . . .
H47A H -0.3813 -0.1743 0.2596 0.086 Uiso 1 1 calc R U . . .
H47B H -0.2784 -0.1509 0.3259 0.086 Uiso 1 1 calc R U . . .
H47C H -0.2450 -0.2215 0.2750 0.086 Uiso 1 1 calc R U . . .
C48 C -0.2711(9) -0.0469(7) 0.2187(6) 0.062(3) Uani 1 1 d . . . . .
H48A H -0.3647 -0.0509 0.1984 0.093 Uiso 1 1 calc R U . . .
H48B H -0.2169 -0.0138 0.1868 0.093 Uiso 1 1 calc R U . . .
H48C H -0.2747 -0.0271 0.2700 0.093 Uiso 1 1 calc R U . . .
C51 C 0.2382(6) -0.1127(3) -0.0251(4) 0.0216(11) Uani 1 1 d . . . . .
C52 C 0.2529(6) -0.1638(4) -0.0829(4) 0.0238(12) Uani 1 1 d . . . . .
H52A H 0.3367 -0.1819 -0.1033 0.029 Uiso 1 1 calc R U . . .
C53 C 0.1195(6) -0.1833(4) -0.1051(3) 0.0210(10) Uani 1 1 d . . . . .
C54 C 0.0756(7) -0.2356(4) -0.1655(4) 0.0321(15) Uani 1 1 d . . . . .
H54A H 0.1568 -0.2535 -0.1926 0.048 Uiso 1 1 calc R U . . .
H54B H 0.0141 -0.2102 -0.2008 0.048 Uiso 1 1 calc R U . . .
H54C H 0.0272 -0.2775 -0.1428 0.048 Uiso 1 1 calc R U . . .
C55 C 0.3487(6) -0.0747(4) 0.0212(4) 0.0273(13) Uani 1 1 d . . . . .
C56 C 0.4903(7) -0.1067(6) -0.0006(5) 0.044(2) Uani 1 1 d . . . . .
H56A H 0.5620 -0.0839 0.0304 0.066 Uiso 1 1 calc R U . . .
H56B H 0.5085 -0.0964 -0.0539 0.066 Uiso 1 1 calc R U . . .
H56C H 0.4903 -0.1602 0.0077 0.066 Uiso 1 1 calc R U . . .
C57 C 0.3269(11) -0.0873(7) 0.1053(5) 0.0573(18) Uani 1 1 d . . . . .
H57A H 0.3951 -0.0589 0.1339 0.086 Uiso 1 1 calc R U . . .
H57B H 0.3374 -0.1399 0.1167 0.086 Uiso 1 1 calc R U . . .
H57C H 0.2342 -0.0712 0.1193 0.086 Uiso 1 1 calc R U . . .
C58 C 0.3492(8) 0.0080(5) 0.0032(5) 0.0392(17) Uani 1 1 d . . . . .
H58A H 0.4250 0.0319 0.0303 0.059 Uiso 1 1 calc R U . . .
H58B H 0.2617 0.0299 0.0189 0.059 Uiso 1 1 calc R U . . .
H58C H 0.3613 0.0150 -0.0511 0.059 Uiso 1 1 calc R U . . .
C61 C -0.2214(7) 0.0460(4) -0.0850(4) 0.0281(13) Uani 1 1 d . . . . .
C62 C -0.2912(7) 0.0168(4) -0.1479(4) 0.0296(14) Uani 1 1 d . . . . .
H62A H -0.3435 0.0434 -0.1841 0.036 Uiso 1 1 calc R U . . .
C63 C -0.2682(6) -0.0587(4) -0.1460(3) 0.0240(12) Uani 1 1 d . . . . .
C64 C -0.3202(8) -0.1168(4) -0.1990(4) 0.0341(15) Uani 1 1 d . . . . .
H64A H -0.3907 -0.0955 -0.2320 0.051 Uiso 1 1 calc R U . . .
H64B H -0.3601 -0.1575 -0.1700 0.051 Uiso 1 1 calc R U . . .
H64C H -0.2439 -0.1354 -0.2296 0.051 Uiso 1 1 calc R U . . .
C65 C -0.2149(8) 0.1260(4) -0.0600(5) 0.0369(17) Uani 1 1 d . . . . .
C66 C -0.3003(13) 0.1736(5) -0.1145(8) 0.069(3) Uani 1 1 d . . . . .
H66A H -0.2998 0.2250 -0.0972 0.104 Uiso 1 1 calc R U . . .
H66B H -0.3951 0.1553 -0.1159 0.104 Uiso 1 1 calc R U . . .
H66C H -0.2604 0.1709 -0.1650 0.104 Uiso 1 1 calc R U . . .
C67 C -0.2775(8) 0.1333(5) 0.0192(5) 0.0416(19) Uani 1 1 d . . . . .
H67A H -0.2684 0.1844 0.0366 0.062 Uiso 1 1 calc R U . . .
H67B H -0.2290 0.1004 0.0541 0.062 Uiso 1 1 calc R U . . .
H67C H -0.3751 0.1198 0.0174 0.062 Uiso 1 1 calc R U . . .
C68 C -0.0646(9) 0.1527(5) -0.0592(6) 0.047(2) Uani 1 1 d . . . . .
H68A H -0.0614 0.2046 -0.0436 0.070 Uiso 1 1 calc R U . . .
H68B H -0.0256 0.1479 -0.1098 0.070 Uiso 1 1 calc R U . . .
H68C H -0.0112 0.1227 -0.0238 0.070 Uiso 1 1 calc R U . . .
C71 C 0.3402(9) 0.2128(6) 0.2818(6) 0.066(2) Uani 1 1 d D . . . .
H71A H 0.2554 0.2273 0.3038 0.079 Uiso 1 1 calc R U . . .
C72 C 0.3407(9) 0.1669(6) 0.2188(6) 0.065(2) Uani 1 1 d D . . . .
H72A H 0.2559 0.1517 0.1971 0.078 Uiso 1 1 calc R U . . .
C73 C 0.4639(8) 0.1427(6) 0.1872(6) 0.074(2) Uani 1 1 d D . . . .
H73A H 0.4637 0.1115 0.1442 0.089 Uiso 1 1 calc R U . . .
C74 C 0.5876(9) 0.1653(6) 0.2198(6) 0.066(2) Uani 1 1 d D . . . .
H74A H 0.6723 0.1471 0.2008 0.079 Uiso 1 1 calc R U . . .
C75 C 0.5874(9) 0.2147(6) 0.2800(6) 0.065(2) Uani 1 1 d D . . . .
H75A H 0.6722 0.2329 0.2992 0.078 Uiso 1 1 calc R U . . .
C76 C 0.4640(8) 0.2375(6) 0.3124(6) 0.074(2) Uani 1 1 d D . . . .
H76A H 0.4644 0.2695 0.3549 0.089 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N31 2.083(6) . ?
Mg1 N21 2.086(5) . ?
Mg1 N11 2.105(6) . ?
Mg1 Br1 2.425(2) . ?
Mg2 N41 2.081(6) . ?
Mg2 N51 2.083(5) . ?
Mg2 N61 2.098(6) . ?
Mg2 Br2 2.425(2) . ?
B1 N12 1.555(9) . ?
B1 N22 1.556(8) . ?
B1 N32 1.558(9) . ?
B2 N62 1.543(9) . ?
B2 N52 1.551(8) . ?
B2 N42 1.561(9) . ?
N11 C11 1.343(9) . ?
N11 N12 1.375(7) . ?
N12 C13 1.350(8) . ?
N21 C21 1.359(7) . ?
N21 N22 1.379(7) . ?
N22 C23 1.349(7) . ?
N31 C31 1.339(9) . ?
N31 N32 1.382(7) . ?
N32 C33 1.353(8) . ?
N41 C41 1.349(9) . ?
N41 N42 1.379(7) . ?
N42 C43 1.353(8) . ?
N51 C51 1.364(7) . ?
N51 N52 1.381(7) . ?
N52 C53 1.353(8) . ?
N61 C61 1.338(9) . ?
N61 N62 1.377(7) . ?
N62 C63 1.352(7) . ?
C11 C12 1.410(10) . ?
C11 C15 1.515(10) . ?
C12 C13 1.382(10) . ?
C13 C14 1.492(9) . ?
C15 C18 1.530(11) . ?
C15 C16 1.541(12) . ?
C15 C17 1.549(13) . ?
C21 C22 1.399(9) . ?
C21 C25 1.510(9) . ?
C22 C23 1.390(8) . ?
C23 C24 1.498(9) . ?
C25 C27 1.526(11) . ?
C25 C28 1.527(11) . ?
C25 C26 1.543(9) . ?
C31 C32 1.405(10) . ?
C31 C35 1.522(10) . ?
C32 C33 1.389(10) . ?
C33 C34 1.499(10) . ?
C35 C38 1.515(16) . ?
C35 C36 1.518(13) . ?
C35 C37 1.531(12) . ?
C41 C42 1.409(11) . ?
C41 C45 1.525(11) . ?
C42 C43 1.392(10) . ?
C43 C44 1.502(10) . ?
C45 C48 1.515(17) . ?
C45 C46 1.526(13) . ?
C45 C47 1.536(13) . ?
C51 C52 1.390(9) . ?
C51 C55 1.516(9) . ?
C52 C53 1.401(8) . ?
C53 C54 1.493(9) . ?
C55 C57 1.525(11) . ?
C55 C58 1.531(11) . ?
C55 C56 1.545(9) . ?
C61 C62 1.409(10) . ?
C61 C65 1.517(10) . ?
C62 C63 1.385(10) . ?
C63 C64 1.499(9) . ?
C65 C66 1.538(12) . ?
C65 C67 1.539(13) . ?
C65 C68 1.540(11) . ?
C71 C72 1.3941(15) . ?
C71 C76 1.3943(15) . ?
C72 C73 1.3941(15) . ?
C73 C74 1.3943(15) . ?
C74 C75 1.3941(15) . ?
C75 C76 1.3944(15) . ?

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
N31 Mg1 N21 92.5(2) . . ?
N31 Mg1 N11 94.9(2) . . ?
N21 Mg1 N11 95.4(2) . . ?
N31 Mg1 Br1 122.93(18) . . ?
N21 Mg1 Br1 122.29(16) . . ?
N11 Mg1 Br1 121.38(18) . . ?
N41 Mg2 N51 92.8(2) . . ?
N41 Mg2 N61 95.1(2) . . ?
N51 Mg2 N61 95.4(2) . . ?
N41 Mg2 Br2 122.76(18) . . ?
N51 Mg2 Br2 122.07(16) . . ?
N61 Mg2 Br2 121.39(17) . . ?
N12 B1 N22 109.2(5) . . ?
N12 B1 N32 111.0(5) . . ?
N22 B1 N32 108.7(5) . . ?
N62 B2 N52 109.5(5) . . ?
N62 B2 N42 111.0(5) . . ?
N52 B2 N42 109.1(5) . . ?
C11 N11 N12 106.6(5) . . ?
C11 N11 Mg1 144.1(5) . . ?
N12 N11 Mg1 109.3(4) . . ?
C13 N12 N11 110.6(5) . . ?
C13 N12 B1 127.3(5) . . ?
N11 N12 B1 122.0(5) . . ?
C21 N21 N22 106.8(5) . . ?
C21 N21 Mg1 143.2(4) . . ?
N22 N21 Mg1 109.5(3) . . ?
C23 N22 N21 110.2(5) . . ?
C23 N22 B1 128.2(5) . . ?
N21 N22 B1 121.6(5) . . ?
C31 N31 N32 106.5(5) . . ?
C31 N31 Mg1 143.7(5) . . ?
N32 N31 Mg1 109.5(4) . . ?
C33 N32 N31 110.0(5) . . ?
C33 N32 B1 128.1(5) . . ?
N31 N32 B1 121.8(5) . . ?
C41 N41 N42 106.6(5) . . ?
C41 N41 Mg2 143.6(5) . . ?
N42 N41 Mg2 109.5(4) . . ?
C43 N42 N41 110.2(5) . . ?
C43 N42 B2 128.4(5) . . ?
N41 N42 B2 121.4(5) . . ?
C51 N51 N52 105.9(5) . . ?
C51 N51 Mg2 144.3(4) . . ?
N52 N51 Mg2 109.5(3) . . ?
C53 N52 N51 110.6(5) . . ?
C53 N52 B2 128.0(5) . . ?
N51 N52 B2 121.3(5) . . ?
C61 N61 N62 107.2(5) . . ?
C61 N61 Mg2 143.9(5) . . ?
N62 N61 Mg2 108.9(4) . . ?
C63 N62 N61 109.8(5) . . ?
C63 N62 B2 128.0(5) . . ?
N61 N62 B2 122.2(5) . . ?
N11 C11 C12 109.1(6) . . ?
N11 C11 C15 122.7(6) . . ?
C12 C11 C15 128.1(6) . . ?
C13 C12 C11 106.4(6) . . ?
N12 C13 C12 107.2(6) . . ?
N12 C13 C14 124.1(6) . . ?
C12 C13 C14 128.7(6) . . ?
C11 C15 C18 110.5(6) . . ?
C11 C15 C16 108.8(7) . . ?
C18 C15 C16 110.3(8) . . ?
C11 C15 C17 108.5(6) . . ?
C18 C15 C17 110.4(7) . . ?
C16 C15 C17 108.3(8) . . ?
N21 C21 C22 108.8(5) . . ?
N21 C21 C25 121.9(5) . . ?
C22 C21 C25 129.2(5) . . ?
C23 C22 C21 106.7(5) . . ?
N22 C23 C22 107.5(5) . . ?
N22 C23 C24 123.4(5) . . ?
C22 C23 C24 129.0(5) . . ?
C21 C25 C27 111.3(6) . . ?
C21 C25 C28 109.7(6) . . ?
C27 C25 C28 110.5(7) . . ?
C21 C25 C26 109.3(5) . . ?
C27 C25 C26 107.7(7) . . ?
C28 C25 C26 108.3(6) . . ?
N31 C31 C32 110.0(6) . . ?
N31 C31 C35 122.4(7) . . ?
C32 C31 C35 127.5(7) . . ?
C33 C32 C31 105.7(6) . . ?
N32 C33 C32 107.7(6) . . ?
N32 C33 C34 123.6(6) . . ?
C32 C33 C34 128.7(6) . . ?
C38 C35 C36 110.2(8) . . ?
C38 C35 C31 109.9(8) . . ?
C36 C35 C31 109.9(7) . . ?
C38 C35 C37 108.7(8) . . ?
C36 C35 C37 108.1(8) . . ?
C31 C35 C37 110.0(7) . . ?
N41 C41 C42 109.7(6) . . ?
N41 C41 C45 122.5(7) . . ?
C42 C41 C45 127.7(7) . . ?
C43 C42 C41 105.6(6) . . ?
N42 C43 C42 107.8(6) . . ?
N42 C43 C44 123.7(6) . . ?
C42 C43 C44 128.5(7) . . ?
C48 C45 C41 110.2(8) . . ?
C48 C45 C46 110.4(8) . . ?
C41 C45 C46 109.2(7) . . ?
C48 C45 C47 108.6(8) . . ?
C41 C45 C47 109.6(7) . . ?
C46 C45 C47 108.7(8) . . ?
N51 C51 C52 110.1(5) . . ?
N51 C51 C55 121.0(5) . . ?
C52 C51 C55 128.9(5) . . ?
C51 C52 C53 106.1(5) . . ?
N52 C53 C52 107.3(5) . . ?
N52 C53 C54 124.1(5) . . ?
C52 C53 C54 128.7(6) . . ?
C51 C55 C57 111.2(6) . . ?
C51 C55 C58 109.5(6) . . ?
C57 C55 C58 110.6(7) . . ?
C51 C55 C56 108.9(6) . . ?
C57 C55 C56 108.4(7) . . ?
C58 C55 C56 108.2(7) . . ?
N61 C61 C62 109.3(6) . . ?
N61 C61 C65 123.1(6) . . ?
C62 C61 C65 127.6(6) . . ?
C63 C62 C61 105.9(6) . . ?
N62 C63 C62 107.7(6) . . ?
N62 C63 C64 123.6(6) . . ?
C62 C63 C64 128.6(6) . . ?
C61 C65 C66 109.3(7) . . ?
C61 C65 C67 109.4(6) . . ?
C66 C65 C67 108.2(8) . . ?
C61 C65 C68 110.0(7) . . ?
C66 C65 C68 109.9(8) . . ?
C67 C65 C68 110.0(7) . . ?
C72 C71 C76 120.0(9) . . ?
C73 C72 C71 121.0(9) . . ?
C72 C73 C74 118.8(9) . . ?
C75 C74 C73 120.3(9) . . ?
C74 C75 C76 120.6(9) . . ?
C71 C76 C75 119.1(9) . . ?

_refine_diff_density_max         1.425
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.099

