#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:43:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/60/7116097.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_7116097
loop_
_publ_author_name
'T. Kruczynski'
'P. Henke'
'T. Augenstein'
'N. Arleth'
'F. Breher'
'H. Schnockel'
_publ_section_title
;
 From MgBr via single-electron transfer (SET) to a paramagnetic Mg(II)
 compound and back to Mg(I): [MgBr(L^1^)^.^]2 and [K(thf)3]2[Mg2(L^1^)2],
 L^1^ == RN[double bond, length as m-dash]C(Me)C(Me)[double bond, length
 as m-dash]NR, R == 2,6-diisopropylphenyl
;
_journal_name_full               Chem.Commun.
_journal_page_first              15677
_journal_paper_doi               10.1039/C4cc07680J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C56 H80 Br2 Mg2 N4'
_chemical_formula_sum            'C56 H80 Br2 Mg2 N4'
_chemical_formula_weight         1017.68
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.183(3)
_cell_length_b                   14.692(3)
_cell_length_c                   14.201(3)
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.88
_cell_measurement_theta_min      2.05
_cell_volume                     2808.4(11)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21086
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         2.051
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  0.9098
_exptl_absorpt_correction_T_min  0.8232
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6740
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0521P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3743
_reflns_number_total             6740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07680j2.cif
_cod_data_source_block           y
_cod_original_cell_volume        2808.3(11)
_cod_database_code               7116097
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(N2A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C14) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C13) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N1) \\sim Ueq, Uanis(N1A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C16) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C15) \\sim Ueq, Uanis(C15A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C17) \\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C18) \\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C19) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C20) \\sim Ueq, Uanis(C20A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C21) \\sim Ueq, Uanis(C19A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C22) \\sim Ueq, Uanis(C18A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C26) \\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C27) \\sim Ueq, Uanis(C24A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C28) \\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C23) \\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C25) \\sim Ueq, Uanis(C28A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C24) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C1) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C2) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C3) \\sim Ueq, Uanis(C5A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C4) \\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C5) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C6) \\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C10) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C12) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C11) \\sim Ueq, Uanis(C9A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C7) \\sim Ueq, Uanis(C10A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C8) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C9) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N1A) = Uanis(N1) = Uanis(N2) = Uanis(N2A)
Uanis(C18) = Uanis(C19) = Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C17)
Uanis(C17A) = Uanis(C14A) = Uanis(C13A)
Uanis(C9) = Uanis(C8)
3. Others
 Sof(C1A)=Sof(C6A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=
 Sof(C2A)=Sof(C7A)=Sof(H7A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13A)=
 Sof(C14A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=
 Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(N1A)=Sof(N2A)=1-FVAR(1)
 Sof(C1)=Sof(C6)=Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=Sof(C2)=
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(C18)=Sof(C19)=
 Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=Sof(N1)=Sof(N2)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C7A(H7A), C10(H10), C10A(H10A), C23(H23), C23A(H23A), C26(H26),
 C26A(H26A)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C5A(H5A), C4A(H4A), C3A(H3A), C19(H19), C20(H20),
 C21(H21), C19A(H19A), C20A(H20A), C21A(H21A)
4.c Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2), C1A(C6A,C5A,C4A,C3A,C2A), C17(C18,C19,C20,C21,C22)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9A(H9AA,H9AB,H9AC), C9(H9A,H9B,H9C), C8A(H8AA,H8AB,H8AC),
 C11(H11A,H11B,H11C), C11A(H11D,H11E,H11F), C12(H12A,H12B,H12C), C12A(H12D,H12E,
 H12F), C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C16(H16A,H16B,H16C),
 C16A(H16D,H16E,H16F), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C25(H25A,H25B,
 H25C), C25A(H25D,H25E,H25F), C27(H27A,H27B,H27C), C27A(H27D,H27E,H27F),
 C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F)
;
_shelx_res_file
;
TITL p21n in P21/n #14
CELL 0.71073 14.1827 14.692 14.201 90 108.37 90
ZERR 2 0.0028 0.0029 0.0028 0 0.03 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z

SFAC C H Br Mg N
UNIT 112 160 4 4 8
ISOR N2 N2A
ISOR C14 C14A
ISOR C13 C13A
ISOR N1 N1A
ISOR C16 C16A
ISOR C15 C15A
ISOR C17 C17A
ISOR C18 C22A
ISOR C19 C21A
ISOR C20 C20A
ISOR C21 C19A
ISOR C22 C18A
ISOR C26 C23A
ISOR C27 C24A
ISOR C28 C25A
ISOR C23 C26A
ISOR C25 C28A
ISOR C24 C27A
ISOR C1 C1A
ISOR C2 C6A
ISOR C3 C5A
ISOR C4 C4A
ISOR C5 C3A
ISOR C6 C2A
ISOR C10 C7A
ISOR C12 C8A
ISOR C11 C9A
ISOR C7 C10A
ISOR C8 C11A
ISOR C9 C12A
EADP N1A N1 N2 N2A
EADP C18 C19 C20 C21 C22 C17
EADP C17A C14A C13A
EADP C9 C8

L.S. 20
PLAN  5
REM reset to P21/n #14
BOND $H
MORE -1
CONF
fmap 2
acta
SHEL 99.9 0.75
REM <HKL>C:/Users/me/Desktop/publikacjaMg/struktury/gotowe/TKM107corrected/y.h
REM kl</HKL>

WGHT    0.052100
FVAR       0.13053   0.49945
BR1   3    0.613704    0.000025    0.613520    11.00000    0.04644    0.03829 =
         0.04556   -0.00948    0.00366    0.00923
PART 1
AFIX  66
C1    1    0.502956    0.287609    0.441674    21.00000    0.05054    0.02573 =
         0.02863   -0.00541    0.01421   -0.01282
C6    1    0.424871    0.335096    0.375994    21.00000    0.05384    0.05020 =
         0.02819    0.00496    0.01095   -0.01487
C5    1    0.438626    0.379015    0.294615    21.00000    0.06674    0.05945 =
         0.03903    0.01536    0.00701   -0.01736
AFIX  43
H5    2    0.386382    0.410787    0.250671    21.00000   -1.20000
AFIX  65
C4    1    0.530466    0.375449    0.278916    21.00000    0.07815    0.08502 =
         0.04902    0.00644    0.02699   -0.03260
AFIX  43
H4    2    0.539668    0.404835    0.224468    21.00000   -1.20000
AFIX  65
C3    1    0.608551    0.327964    0.344596    21.00000    0.07918    0.07398 =
         0.05086   -0.01481    0.04646   -0.03420
AFIX  43
H3    2    0.669998    0.325578    0.334091    21.00000   -1.20000
AFIX  65
C2    1    0.594797    0.284043    0.425975    21.00000    0.06659    0.03025 =
         0.04317   -0.01099    0.02815   -0.01625
AFIX  66
PART 0
PART 2
C1A   1    0.557710    0.287909    0.497509   -21.00000    0.04740    0.02514 =
         0.04036    0.01268    0.02280    0.00413
C6A   1    0.623565    0.335035    0.575747   -21.00000    0.03570    0.04592 =
         0.05239    0.01755    0.01054   -0.00569
C5A   1    0.705228    0.378866    0.562294   -21.00000    0.04509    0.06407 =
         0.06472    0.02013    0.01179   -0.01561
AFIX  43
H5A   2    0.749289    0.410396    0.614641   -21.00000   -1.20000
AFIX  65
C4A   1    0.721037    0.375571    0.470603   -21.00000    0.04692    0.08139 =
         0.09333    0.02956    0.04085   -0.00589
AFIX  43
H4A   2    0.775675    0.404897    0.461603   -21.00000   -1.20000
AFIX  65
C3A   1    0.655182    0.328446    0.392365   -21.00000    0.07066    0.05523 =
         0.06073    0.02209    0.03792    0.00328
AFIX  43
H3A   2    0.665760    0.326242    0.331018   -21.00000   -1.20000
AFIX  65
C2A   1    0.573519    0.284615    0.405817   -21.00000    0.04375    0.03567 =
         0.05757    0.02482    0.02917    0.01368
AFIX   0
PART 0
PART 1
C7    1    0.683436    0.234997    0.497881    21.00000    0.04387    0.03372 =
         0.07480   -0.01260    0.03858   -0.00897
AFIX  13
H7    2    0.659450    0.204753    0.547484    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C7A   1    0.501225    0.234666    0.318276   -21.00000    0.07603    0.03696 =
         0.04667    0.01057    0.03727    0.01434
AFIX  13
H7A   2    0.451271    0.204374    0.341774   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C8    1    0.726590    0.160681    0.446988    21.00000    0.07599    0.05489 =
         0.10347   -0.02057    0.04335   -0.01406
AFIX 137
H8A   2    0.675725    0.117153    0.416225    21.00000   -1.50000
H8B   2    0.780402    0.130590    0.495535    21.00000   -1.50000
H8C   2    0.750564    0.187939    0.397452    21.00000   -1.50000
AFIX   0
PART 0
PART 2
C9A   1    0.447559    0.302897    0.236661   -21.00000    0.08601    0.04862 =
         0.05588    0.02099    0.01468    0.00873
AFIX 137
H9AA  2    0.419219    0.350762    0.265106   -21.00000   -1.50000
H9AB  2    0.395772    0.272140    0.186478   -21.00000   -1.50000
H9AC  2    0.494231    0.328323    0.207521   -21.00000   -1.50000
AFIX   0
PART 0
PART 1
C9    1    0.765960    0.301488    0.553951    21.00000    0.07599    0.05489 =
         0.10347   -0.02057    0.04335   -0.01406
AFIX 137
H9A   2    0.790266    0.333449    0.507327    21.00000   -1.50000
H9B   2    0.819383    0.268107    0.599284    21.00000   -1.50000
H9C   2    0.739684    0.344363    0.590201    21.00000   -1.50000
AFIX   0
PART 0
PART 2
C8A   1    0.553093    0.161675    0.273720   -21.00000    0.12091    0.05220 =
         0.08461    0.00763    0.06135    0.02382
AFIX 137
H8AA  2    0.593215    0.190880    0.239329   -21.00000   -1.50000
H8AB  2    0.503865    0.124414    0.228114   -21.00000   -1.50000
H8AC  2    0.594442    0.124358    0.326020   -21.00000   -1.50000
AFIX   0
PART 0
PART 1
C10   1    0.320738    0.339008    0.386132    21.00000    0.05049    0.04739 =
         0.04127    0.01511    0.00080   -0.00540
AFIX  13
H10   2    0.323618    0.308781    0.448495    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C10A  1    0.614255    0.339692    0.679713   -21.00000    0.03804    0.05168 =
         0.04829    0.00243    0.00806   -0.01717
AFIX  13
H10A  2    0.551754    0.309765    0.677195   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C11   1    0.283767    0.436581    0.390815    21.00000    0.05036    0.05755 =
         0.06456    0.02025    0.00777    0.00272
AFIX 137
H11A  2    0.326655    0.466643    0.448475    21.00000   -1.50000
H11B  2    0.217371    0.434940    0.394547    21.00000   -1.50000
H11C  2    0.284155    0.469182    0.332352    21.00000   -1.50000
AFIX   0
PART 0
PART 2
C11A  1    0.699453    0.286333    0.754958   -21.00000    0.05489    0.06991 =
         0.06124    0.01995   -0.00261   -0.01723
AFIX 137
H11D  2    0.701992    0.225607    0.730916   -21.00000   -1.50000
H11E  2    0.687618    0.283895    0.817849   -21.00000   -1.50000
H11F  2    0.761516    0.316450    0.762710   -21.00000   -1.50000
AFIX   0
PART 0
PART 1
C12   1    0.244115    0.286993    0.300914    21.00000    0.06921    0.07266 =
         0.05796    0.01696   -0.00753   -0.01970
AFIX 137
H12A  2    0.235485    0.318117    0.239324    21.00000   -1.50000
H12B  2    0.181682    0.284286    0.313827    21.00000   -1.50000
H12C  2    0.267701    0.226347    0.296789    21.00000   -1.50000
AFIX   0
PART 0
PART 2
C12A  1    0.610200    0.436394    0.717117   -21.00000    0.05960    0.05473 =
         0.06250   -0.00328    0.00813   -0.01356
AFIX 137
H12D  2    0.671280    0.467215    0.722146   -21.00000   -1.50000
H12E  2    0.600973    0.434397    0.781214   -21.00000   -1.50000
H12F  2    0.555793    0.468475    0.671550   -21.00000   -1.50000
AFIX   0
PART 0
PART 1
C13   1    0.466914    0.279401    0.597642    21.00000    0.02072    0.02329 =
         0.03344    0.00252    0.00841   -0.00249
PART 0
PART 2
C13A  1    0.401582    0.279927    0.533375   -21.00000    0.02377    0.02151 =
         0.02236   -0.00122    0.00574    0.00409
PART 0
PART 1
C14   1    0.420403    0.228562    0.656202    21.00000    0.02030    0.02373 =
         0.02362   -0.00409    0.00081    0.00214
PART 0
PART 2
C14A  1    0.343999    0.228954    0.579311   -21.00000    0.02377    0.02151 =
         0.02236   -0.00122    0.00574    0.00409
PART 0
PART 1
C15   1    0.493853    0.378831    0.619875    21.00000    0.05147    0.02597 =
         0.03448   -0.01114    0.00993   -0.00931
AFIX 137
H15A  2    0.542068    0.384097    0.684566    21.00000   -1.50000
H15B  2    0.435360    0.412622    0.618022    21.00000   -1.50000
H15C  2    0.521169    0.402664    0.571101    21.00000   -1.50000
AFIX   0
PART 0
PART 2
C15A  1    0.379605    0.378814    0.507550   -21.00000    0.02652    0.02706 =
         0.05344    0.00982    0.00875    0.00814
AFIX 137
H15D  2    0.427302    0.402457    0.478657   -21.00000   -1.50000
H15E  2    0.383454    0.412453    0.566601   -21.00000   -1.50000
H15F  2    0.314056    0.384534    0.460940   -21.00000   -1.50000
AFIX   0
PART 0
PART 1
C16   1    0.392272    0.273043    0.739162    21.00000    0.05582    0.03278 =
         0.03251   -0.00794    0.01806   -0.00444
AFIX 137
H16A  2    0.344150    0.236030    0.756004    21.00000   -1.50000
H16B  2    0.364421    0.332027    0.718185    21.00000   -1.50000
H16C  2    0.450323    0.279409    0.796152    21.00000   -1.50000
AFIX   0
PART 0
PART 2
C16A  1    0.260473    0.271707    0.607254   -21.00000    0.03616    0.03000 =
         0.05168    0.00445    0.01678    0.00936
AFIX 137
H16D  2    0.205129    0.281940    0.548529   -21.00000   -1.50000
H16E  2    0.282190    0.328709    0.639942   -21.00000   -1.50000
H16F  2    0.240664    0.231825    0.651167   -21.00000   -1.50000
AFIX  66
PART 0
PART 1
C17   1    0.331633    0.090488    0.667761    21.00000    0.03231    0.03210 =
         0.03501    0.00140    0.01358   -0.00450
C18   1    0.231594    0.095366    0.612517    21.00000    0.03231    0.03210 =
         0.03501    0.00140    0.01358   -0.00450
C19   1    0.161757    0.047004    0.642456    21.00000    0.03231    0.03210 =
         0.03501    0.00140    0.01358   -0.00450
AFIX  43
H19   2    0.094825    0.050268    0.605493    21.00000   -1.20000
AFIX  65
C20   1    0.191960   -0.006237    0.727639    21.00000    0.03231    0.03210 =
         0.03501    0.00140    0.01358   -0.00450
AFIX  43
H20   2    0.145234   -0.038594    0.747670    21.00000   -1.20000
AFIX  65
C21   1    0.291998   -0.011116    0.782884    21.00000    0.03231    0.03210 =
         0.03501    0.00140    0.01358   -0.00450
AFIX  43
H21   2    0.312205   -0.046737    0.839878    21.00000   -1.20000
AFIX  65
C22   1    0.361836    0.037246    0.752946    21.00000    0.03231    0.03210 =
         0.03501    0.00140    0.01358   -0.00450
AFIX   0
PART 0
PART 2
C17A  1    0.330394    0.092209    0.668329   -21.00000    0.02377    0.02151 =
         0.02236   -0.00122    0.00574    0.00409
C18A  1    0.388393    0.093958    0.768885   -21.00000    0.03366    0.03407 =
         0.02673    0.00027    0.01070    0.00634
C19A  1    0.355570    0.045423    0.837143   -21.00000    0.03220    0.04504 =
         0.02723    0.00450    0.00963    0.00841
AFIX  43
H19A  2    0.392236    0.047283    0.904157   -21.00000   -1.20000
AFIX   0
C20A  1    0.270349   -0.004691    0.806682   -21.00000    0.04373    0.04322 =
         0.03956    0.01025    0.02581    0.00191
AFIX  43
H20A  2    0.247437   -0.034146    0.853216   -21.00000   -1.20000
AFIX   0
C21A  1    0.218892   -0.011663    0.708554   -21.00000    0.04144    0.04176 =
         0.05071    0.00099    0.02714   -0.01695
AFIX  43
H21A  2    0.164934   -0.051088    0.688482   -21.00000   -1.20000
AFIX   0
C22A  1    0.244827    0.038959    0.636514   -21.00000    0.03106    0.03669 =
         0.02762   -0.00010    0.00718   -0.01047
PART 0
PART 1
C23   1    0.196267    0.149816    0.515334    21.00000    0.03140    0.04593 =
         0.03702    0.00914    0.00373   -0.00061
AFIX  13
H23   2    0.255077    0.168724    0.498171    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C23A  1    0.484220    0.149198    0.803999   -21.00000    0.03288    0.04779 =
         0.02714   -0.00172    0.00397   -0.00286
AFIX  13
H23A  2    0.500581    0.168181    0.744836   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C24   1    0.141471    0.235493    0.529777    21.00000    0.08634    0.05784 =
         0.05880    0.01472    0.00820    0.02681
AFIX 137
H24A  2    0.083864    0.218607    0.547471    21.00000   -1.50000
H24B  2    0.121354    0.269857    0.469202    21.00000   -1.50000
H24C  2    0.184740    0.271887    0.581741    21.00000   -1.50000
AFIX   0
PART 0
PART 2
C24A  1    0.470339    0.235822    0.858401   -21.00000    0.08240    0.04729 =
         0.08693   -0.02377    0.01501   -0.01613
AFIX 137
H24D  2    0.415784    0.270433    0.816452   -21.00000   -1.50000
H24E  2    0.529870    0.271721    0.874535   -21.00000   -1.50000
H24F  2    0.456674    0.219547    0.918276   -21.00000   -1.50000
AFIX   0
PART 0
PART 1
C25   1    0.130105    0.094337    0.429127    21.00000    0.04966    0.07821 =
         0.03079    0.00327    0.00224   -0.00788
AFIX 137
H25A  2    0.163031    0.038534    0.423276    21.00000   -1.50000
H25B  2    0.117020    0.128616    0.368809    21.00000   -1.50000
H25C  2    0.068558    0.080891    0.440955    21.00000   -1.50000
AFIX   0
PART 0
PART 2
C25A  1    0.572016    0.093397    0.868590   -21.00000    0.03201    0.08213 =
         0.04613    0.00893    0.00583   -0.00243
AFIX 137
H25D  2    0.561810    0.079706    0.930766   -21.00000   -1.50000
H25E  2    0.632200    0.127772    0.880379   -21.00000   -1.50000
H25F  2    0.577088    0.037725    0.835125   -21.00000   -1.50000
AFIX   0
PART 0
PART 1
C26   1    0.470050    0.029429    0.814849    21.00000    0.03686    0.05141 =
         0.04743    0.02358    0.00285   -0.00522
AFIX  13
H26   2    0.508931    0.065989    0.782663    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C26A  1    0.183226    0.030438    0.528155   -21.00000    0.05017    0.05099 =
         0.03242   -0.00115    0.00685   -0.02950
AFIX  13
H26A  2    0.215441    0.067042    0.489347   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C27   1    0.487113    0.068747    0.919557    21.00000    0.05035    0.08756 =
         0.04850    0.02789   -0.00192   -0.01817
AFIX 137
H27A  2    0.471090    0.132418    0.914636    21.00000   -1.50000
H27B  2    0.555473    0.060802    0.958514    21.00000   -1.50000
H27C  2    0.445402    0.037505    0.950725    21.00000   -1.50000
AFIX   0
PART 0
PART 2
C27A  1    0.078964    0.070632    0.512350   -21.00000    0.04771    0.08734 =
         0.04207    0.01296   -0.00647   -0.02519
AFIX 137
H27D  2    0.048479    0.040367    0.555240   -21.00000   -1.50000
H27E  2    0.038889    0.062076    0.444521   -21.00000   -1.50000
H27F  2    0.084596    0.134484    0.527448   -21.00000   -1.50000
AFIX   0
PART 0
PART 1
C28   1    0.507301   -0.067919    0.820613    21.00000    0.04739    0.06861 =
         0.12382    0.04783    0.00871    0.01632
AFIX 137
H28A  2    0.470759   -0.105251    0.852454    21.00000   -1.50000
H28B  2    0.576634   -0.069669    0.858189    21.00000   -1.50000
H28C  2    0.498069   -0.090404    0.754840    21.00000   -1.50000
AFIX   0
PART 0
PART 2
C28A  1    0.180507   -0.068264    0.492849   -21.00000    0.11987    0.06411 =
         0.04833   -0.02024    0.01611   -0.03299
AFIX 137
H28D  2    0.247134   -0.089713    0.504359   -21.00000   -1.50000
H28E  2    0.144632   -0.071405    0.423222   -21.00000   -1.50000
H28F  2    0.148049   -0.105570    0.528827   -21.00000   -1.50000
AFIX   0
PART 0
MG1   4    0.467000    0.101976    0.532982    11.00000    0.03450    0.02048 =
         0.03356   -0.00226    0.01629    0.00136
PART 1
N1    5    0.474637    0.241886    0.512141    21.00000    0.02318    0.01947 =
         0.02358    0.00504    0.00628    0.00495
PART 0
PART 2
N1A   5    0.489629    0.233232    0.523573   -21.00000    0.02318    0.01947 =
         0.02358    0.00504    0.00628    0.00495
PART 0
PART 1
N2    5    0.401107    0.139281    0.632225    21.00000    0.02318    0.01947 =
         0.02358    0.00504    0.00628    0.00495
PART 0
PART 2
N2A   5    0.367126    0.141160    0.598953   -21.00000    0.02318    0.01947 =
         0.02358    0.00504    0.00628    0.00495
HKLF 4

REM  p21n in P21/n #14
REM R1 =  0.0622 for    3743 Fo > 4sig(Fo)  and  0.1320 for all    6740 data
REM    478 parameters refined using    360 restraints

END

WGHT      0.0521      0.0000

REM Highest difference peak  0.616,  deepest hole -0.581,  1-sigma level  0.060
Q1    1   0.5453 -0.0045  0.5562  11.00000  0.05    0.62
Q2    1   0.6673  0.0174  0.6644  11.00000  0.05    0.57
Q3    1   0.4466  0.2555  0.5348  11.00000  0.05    0.29
Q4    1   0.6182  0.0815  0.6368  11.00000  0.05    0.27
Q5    1   0.1617  0.0123  0.6761  11.00000  0.05    0.25
;
_shelx_res_checksum              66683
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
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'
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
Br1 Br 0.61370(3) 0.00002(3) 0.61352(3) 0.04596(12) Uani 1 1 d . . . . .
C1 C 0.5030(5) 0.2876(3) 0.4417(3) 0.0346(18) Uani 0.499(2) 1 d . U P A 1
C6 C 0.4249(4) 0.3351(4) 0.3760(4) 0.045(2) Uani 0.499(2) 1 d G U P A 1
C5 C 0.4386(5) 0.3790(4) 0.2946(4) 0.057(3) Uani 0.499(2) 1 d G U P A 1
H5 H 0.3864 0.4108 0.2507 0.069 Uiso 0.499(2) 1 calc R . P A 1
C4 C 0.5305(6) 0.3754(5) 0.2789(4) 0.069(3) Uani 0.499(2) 1 d G U P A 1
H4 H 0.5397 0.4048 0.2245 0.083 Uiso 0.499(2) 1 calc R . P A 1
C3 C 0.6086(4) 0.3280(5) 0.3446(5) 0.062(4) Uani 0.499(2) 1 d G U P A 1
H3 H 0.6700 0.3256 0.3341 0.074 Uiso 0.499(2) 1 calc R . P A 1
C2 C 0.5948(4) 0.2840(5) 0.4260(5) 0.044(4) Uani 0.499(2) 1 d G U P A 1
C1A C 0.5577(4) 0.2879(4) 0.4975(4) 0.0355(18) Uani 0.501(2) 1 d . U P A 2
C6A C 0.6236(4) 0.3350(4) 0.5757(3) 0.045(2) Uani 0.501(2) 1 d G U P A 2
C5A C 0.7052(4) 0.3789(4) 0.5623(4) 0.059(3) Uani 0.501(2) 1 d G U P A 2
H5A H 0.7493 0.4104 0.6146 0.071 Uiso 0.501(2) 1 calc R . P A 2
C4A C 0.7210(4) 0.3756(5) 0.4706(5) 0.070(3) Uani 0.501(2) 1 d G U P A 2
H4A H 0.7757 0.4049 0.4616 0.083 Uiso 0.501(2) 1 calc R . P A 2
C3A C 0.6552(6) 0.3284(5) 0.3924(4) 0.058(3) Uani 0.501(2) 1 d G U P A 2
H3A H 0.6658 0.3262 0.3310 0.070 Uiso 0.501(2) 1 calc R . P A 2
C2A C 0.5735(5) 0.2846(5) 0.4058(4) 0.043(4) Uani 0.501(2) 1 d G U P A 2
C7 C 0.6834(7) 0.2350(5) 0.4979(7) 0.046(2) Uani 0.499(2) 1 d . U P A 1
H7 H 0.6595 0.2048 0.5475 0.055 Uiso 0.499(2) 1 calc R . P A 1
C7A C 0.5012(8) 0.2347(5) 0.3183(6) 0.049(2) Uani 0.501(2) 1 d . U P A 2
H7A H 0.4513 0.2044 0.3418 0.059 Uiso 0.501(2) 1 calc R . P A 2
C8 C 0.7266(10) 0.1607(7) 0.4470(9) 0.075(2) Uani 0.499(2) 1 d . U P A 1
H8A H 0.6757 0.1172 0.4162 0.112 Uiso 0.499(2) 1 calc GR . P A 1
H8B H 0.7804 0.1306 0.4955 0.112 Uiso 0.499(2) 1 calc GR . P A 1
H8C H 0.7506 0.1879 0.3975 0.112 Uiso 0.499(2) 1 calc GR . P A 1
C9A C 0.4476(10) 0.3029(6) 0.2367(7) 0.065(3) Uani 0.501(2) 1 d . U P A 2
H9AA H 0.4192 0.3508 0.2651 0.098 Uiso 0.501(2) 1 calc GR . P A 2
H9AB H 0.3958 0.2721 0.1865 0.098 Uiso 0.501(2) 1 calc GR . P A 2
H9AC H 0.4942 0.3283 0.2075 0.098 Uiso 0.501(2) 1 calc GR . P A 2
C9 C 0.7660(10) 0.3015(7) 0.5540(9) 0.075(2) Uani 0.499(2) 1 d . U P A 1
H9A H 0.7903 0.3334 0.5073 0.112 Uiso 0.499(2) 1 calc GR . P A 1
H9B H 0.8194 0.2681 0.5993 0.112 Uiso 0.499(2) 1 calc GR . P A 1
H9C H 0.7397 0.3444 0.5902 0.112 Uiso 0.499(2) 1 calc GR . P A 1
C8A C 0.5531(11) 0.1617(7) 0.2737(9) 0.079(4) Uani 0.501(2) 1 d . U P A 2
H8AA H 0.5932 0.1909 0.2393 0.119 Uiso 0.501(2) 1 calc GR . P A 2
H8AB H 0.5039 0.1244 0.2281 0.119 Uiso 0.501(2) 1 calc GR . P A 2
H8AC H 0.5944 0.1244 0.3260 0.119 Uiso 0.501(2) 1 calc GR . P A 2
C10 C 0.3207(8) 0.3390(6) 0.3861(6) 0.050(2) Uani 0.499(2) 1 d . U P A 1
H10 H 0.3236 0.3088 0.4485 0.059 Uiso 0.499(2) 1 calc R . P A 1
C10A C 0.6143(7) 0.3397(6) 0.6797(6) 0.047(2) Uani 0.501(2) 1 d . U P A 2
H10A H 0.5518 0.3098 0.6772 0.057 Uiso 0.501(2) 1 calc R . P A 2
C11 C 0.2838(9) 0.4366(6) 0.3908(7) 0.060(3) Uani 0.499(2) 1 d . U P A 1
H11A H 0.3267 0.4666 0.4485 0.090 Uiso 0.499(2) 1 calc GR . P A 1
H11B H 0.2174 0.4349 0.3945 0.090 Uiso 0.499(2) 1 calc GR . P A 1
H11C H 0.2842 0.4692 0.3324 0.090 Uiso 0.499(2) 1 calc GR . P A 1
C11A C 0.6995(9) 0.2863(7) 0.7550(8) 0.067(3) Uani 0.501(2) 1 d . U P A 2
H11D H 0.7020 0.2256 0.7309 0.100 Uiso 0.501(2) 1 calc GR . P A 2
H11E H 0.6876 0.2839 0.8178 0.100 Uiso 0.501(2) 1 calc GR . P A 2
H11F H 0.7615 0.3165 0.7627 0.100 Uiso 0.501(2) 1 calc GR . P A 2
C12 C 0.2441(10) 0.2870(7) 0.3009(7) 0.073(4) Uani 0.499(2) 1 d . U P A 1
H12A H 0.2355 0.3181 0.2393 0.110 Uiso 0.499(2) 1 calc GR . P A 1
H12B H 0.1817 0.2843 0.3138 0.110 Uiso 0.499(2) 1 calc GR . P A 1
H12C H 0.2677 0.2263 0.2968 0.110 Uiso 0.499(2) 1 calc GR . P A 1
C12A C 0.6102(9) 0.4364(6) 0.7171(7) 0.062(3) Uani 0.501(2) 1 d . U P A 2
H12D H 0.6713 0.4672 0.7221 0.092 Uiso 0.501(2) 1 calc GR . P A 2
H12E H 0.6010 0.4344 0.7812 0.092 Uiso 0.501(2) 1 calc GR . P A 2
H12F H 0.5558 0.4685 0.6715 0.092 Uiso 0.501(2) 1 calc GR . P A 2
C13 C 0.4669(6) 0.2794(4) 0.5976(5) 0.0258(15) Uani 0.499(2) 1 d . U P A 1
C13A C 0.4016(6) 0.2799(4) 0.5334(5) 0.0229(8) Uani 0.501(2) 1 d . U P A 2
C14 C 0.4204(5) 0.2286(4) 0.6562(4) 0.0240(14) Uani 0.499(2) 1 d . U P A 1
C14A C 0.3440(5) 0.2290(4) 0.5793(4) 0.0229(8) Uani 0.501(2) 1 d . U P A 2
C15 C 0.4939(7) 0.3788(4) 0.6199(5) 0.0382(19) Uani 0.499(2) 1 d . U P A 1
H15A H 0.5421 0.3841 0.6846 0.057 Uiso 0.499(2) 1 calc GR . P A 1
H15B H 0.4354 0.4126 0.6180 0.057 Uiso 0.499(2) 1 calc GR . P A 1
H15C H 0.5212 0.4027 0.5711 0.057 Uiso 0.499(2) 1 calc GR . P A 1
C15A C 0.3796(6) 0.3788(4) 0.5076(6) 0.0366(17) Uani 0.501(2) 1 d . U P A 2
H15D H 0.4273 0.4025 0.4787 0.055 Uiso 0.501(2) 1 calc GR . P A 2
H15E H 0.3835 0.4125 0.5666 0.055 Uiso 0.501(2) 1 calc GR . P A 2
H15F H 0.3141 0.3845 0.4609 0.055 Uiso 0.501(2) 1 calc GR . P A 2
C16 C 0.3923(7) 0.2730(5) 0.7392(5) 0.0394(19) Uani 0.499(2) 1 d . U P A 1
H16A H 0.3441 0.2360 0.7560 0.059 Uiso 0.499(2) 1 calc GR . P A 1
H16B H 0.3644 0.3320 0.7182 0.059 Uiso 0.499(2) 1 calc GR . P A 1
H16C H 0.4503 0.2794 0.7962 0.059 Uiso 0.499(2) 1 calc GR . P A 1
C16A C 0.2605(7) 0.2717(5) 0.6073(6) 0.0386(18) Uani 0.501(2) 1 d . U P A 2
H16D H 0.2051 0.2819 0.5485 0.058 Uiso 0.501(2) 1 calc GR . P A 2
H16E H 0.2822 0.3287 0.6399 0.058 Uiso 0.501(2) 1 calc GR . P A 2
H16F H 0.2407 0.2318 0.6512 0.058 Uiso 0.501(2) 1 calc GR . P A 2
C17 C 0.3316(4) 0.0905(4) 0.6678(4) 0.0324(8) Uani 0.499(2) 1 d . U P A 1
C18 C 0.2316(4) 0.0954(3) 0.6125(3) 0.0324(8) Uani 0.499(2) 1 d G U P A 1
C19 C 0.1618(3) 0.0470(3) 0.6425(3) 0.0324(8) Uani 0.499(2) 1 d G U P A 1
H19 H 0.0948 0.0503 0.6055 0.039 Uiso 0.499(2) 1 calc R . P A 1
C20 C 0.1920(3) -0.0062(4) 0.7276(4) 0.0324(8) Uani 0.499(2) 1 d G U P A 1
H20 H 0.1452 -0.0386 0.7477 0.039 Uiso 0.499(2) 1 calc R . P A 1
C21 C 0.2920(4) -0.0111(4) 0.7829(3) 0.0324(8) Uani 0.499(2) 1 d G U P A 1
H21 H 0.3122 -0.0467 0.8399 0.039 Uiso 0.499(2) 1 calc R . P A 1
C22 C 0.3618(3) 0.0372(4) 0.7529(4) 0.0324(8) Uani 0.499(2) 1 d G U P A 1
C17A C 0.3304(6) 0.0922(5) 0.6683(6) 0.0229(8) Uani 0.501(2) 1 d . U P A 2
C18A C 0.3884(6) 0.0940(5) 0.7689(5) 0.0312(15) Uani 0.501(2) 1 d . U P A 2
C19A C 0.3556(6) 0.0454(5) 0.8371(5) 0.0348(17) Uani 0.501(2) 1 d . U P A 2
H19A H 0.3922 0.0473 0.9042 0.042 Uiso 0.501(2) 1 calc R . P A 2
C20A C 0.2703(6) -0.0047(6) 0.8067(5) 0.0392(17) Uani 0.501(2) 1 d . U P A 2
H20A H 0.2474 -0.0341 0.8532 0.047 Uiso 0.501(2) 1 calc R . P A 2
C21A C 0.2189(7) -0.0117(6) 0.7086(6) 0.042(2) Uani 0.501(2) 1 d . U P A 2
H21A H 0.1649 -0.0511 0.6885 0.050 Uiso 0.501(2) 1 calc R . P A 2
C22A C 0.2448(6) 0.0390(5) 0.6365(5) 0.0323(16) Uani 0.501(2) 1 d . U P A 2
C23 C 0.1963(7) 0.1498(5) 0.5153(5) 0.0398(18) Uani 0.499(2) 1 d . U P A 1
H23 H 0.2551 0.1687 0.4982 0.048 Uiso 0.499(2) 1 calc R . P A 1
C23A C 0.4842(6) 0.1492(5) 0.8040(5) 0.0372(17) Uani 0.501(2) 1 d . U P A 2
H23A H 0.5006 0.1682 0.7448 0.045 Uiso 0.501(2) 1 calc R . P A 2
C24 C 0.1415(10) 0.2355(7) 0.5298(7) 0.071(3) Uani 0.499(2) 1 d . U P A 1
H24A H 0.0839 0.2186 0.5475 0.107 Uiso 0.499(2) 1 calc GR . P A 1
H24B H 0.1214 0.2699 0.4692 0.107 Uiso 0.499(2) 1 calc GR . P A 1
H24C H 0.1847 0.2719 0.5817 0.107 Uiso 0.499(2) 1 calc GR . P A 1
C24A C 0.4703(10) 0.2358(6) 0.8584(9) 0.075(3) Uani 0.501(2) 1 d . U P A 2
H24D H 0.4158 0.2704 0.8165 0.112 Uiso 0.501(2) 1 calc GR . P A 2
H24E H 0.5299 0.2717 0.8745 0.112 Uiso 0.501(2) 1 calc GR . P A 2
H24F H 0.4567 0.2195 0.9183 0.112 Uiso 0.501(2) 1 calc GR . P A 2
C25 C 0.1301(8) 0.0943(7) 0.4291(6) 0.055(2) Uani 0.499(2) 1 d . U P A 1
H25A H 0.1630 0.0385 0.4233 0.083 Uiso 0.499(2) 1 calc GR . P A 1
H25B H 0.1170 0.1286 0.3688 0.083 Uiso 0.499(2) 1 calc GR . P A 1
H25C H 0.0686 0.0809 0.4410 0.083 Uiso 0.499(2) 1 calc GR . P A 1
C25A C 0.5720(7) 0.0934(7) 0.8686(6) 0.055(2) Uani 0.501(2) 1 d . U P A 2
H25D H 0.5618 0.0797 0.9308 0.082 Uiso 0.501(2) 1 calc GR . P A 2
H25E H 0.6322 0.1278 0.8804 0.082 Uiso 0.501(2) 1 calc GR . P A 2
H25F H 0.5771 0.0377 0.8351 0.082 Uiso 0.501(2) 1 calc GR . P A 2
C26 C 0.4700(7) 0.0294(5) 0.8148(6) 0.048(2) Uani 0.499(2) 1 d . U P A 1
H26 H 0.5089 0.0660 0.7827 0.057 Uiso 0.499(2) 1 calc R . P A 1
C26A C 0.1832(7) 0.0304(5) 0.5282(6) 0.046(2) Uani 0.501(2) 1 d . U P A 2
H26A H 0.2154 0.0670 0.4893 0.055 Uiso 0.501(2) 1 calc R . P A 2
C27 C 0.4871(9) 0.0687(7) 0.9196(7) 0.066(3) Uani 0.499(2) 1 d . U P A 1
H27A H 0.4711 0.1324 0.9146 0.099 Uiso 0.499(2) 1 calc GR . P A 1
H27B H 0.5555 0.0608 0.9585 0.099 Uiso 0.499(2) 1 calc GR . P A 1
H27C H 0.4454 0.0375 0.9507 0.099 Uiso 0.499(2) 1 calc GR . P A 1
C27A C 0.0790(8) 0.0706(7) 0.5124(7) 0.064(3) Uani 0.501(2) 1 d . U P A 2
H27D H 0.0485 0.0404 0.5552 0.096 Uiso 0.501(2) 1 calc GR . P A 2
H27E H 0.0389 0.0621 0.4445 0.096 Uiso 0.501(2) 1 calc GR . P A 2
H27F H 0.0846 0.1345 0.5274 0.096 Uiso 0.501(2) 1 calc GR . P A 2
C28 C 0.5073(9) -0.0679(7) 0.8206(10) 0.084(4) Uani 0.499(2) 1 d . U P A 1
H28A H 0.4708 -0.1053 0.8525 0.126 Uiso 0.499(2) 1 calc GR . P A 1
H28B H 0.5766 -0.0697 0.8582 0.126 Uiso 0.499(2) 1 calc GR . P A 1
H28C H 0.4981 -0.0904 0.7548 0.126 Uiso 0.499(2) 1 calc GR . P A 1
C28A C 0.1805(11) -0.0683(7) 0.4928(7) 0.080(4) Uani 0.501(2) 1 d . U P A 2
H28D H 0.2471 -0.0897 0.5044 0.120 Uiso 0.501(2) 1 calc GR . P A 2
H28E H 0.1446 -0.0714 0.4232 0.120 Uiso 0.501(2) 1 calc GR . P A 2
H28F H 0.1480 -0.1056 0.5288 0.120 Uiso 0.501(2) 1 calc GR . P A 2
Mg1 Mg 0.46700(10) 0.10198(6) 0.53298(8) 0.0282(3) Uani 1 1 d . . . . .
N1 N 0.4746(13) 0.2419(8) 0.5121(12) 0.0223(11) Uani 0.499(2) 1 d . U P A 1
N1A N 0.4896(13) 0.2332(8) 0.5236(11) 0.0223(11) Uani 0.501(2) 1 d . U P A 2
N2 N 0.4011(5) 0.1393(4) 0.6322(5) 0.0223(11) Uani 0.499(2) 1 d . U P A 1
N2A N 0.3671(5) 0.1412(4) 0.5990(5) 0.0223(11) Uani 0.501(2) 1 d . U P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0464(2) 0.03829(16) 0.04556(19) -0.0095(2) 0.00366(14) 0.0092(2)
C1 0.051(6) 0.026(3) 0.029(4) -0.005(3) 0.014(4) -0.013(3)
C6 0.054(6) 0.050(4) 0.028(4) 0.005(3) 0.011(4) -0.015(4)
C5 0.067(8) 0.059(5) 0.039(4) 0.015(4) 0.007(5) -0.017(5)
C4 0.078(9) 0.085(7) 0.049(5) 0.006(5) 0.027(6) -0.033(6)
C3 0.079(10) 0.074(7) 0.051(6) -0.015(6) 0.046(6) -0.034(7)
C2 0.067(9) 0.030(6) 0.043(5) -0.011(4) 0.028(6) -0.016(5)
C1A 0.047(6) 0.025(3) 0.040(4) 0.013(3) 0.023(4) 0.004(3)
C6A 0.036(5) 0.046(4) 0.052(5) 0.018(4) 0.011(4) -0.006(4)
C5A 0.045(6) 0.064(5) 0.065(6) 0.020(5) 0.012(5) -0.016(4)
C4A 0.047(7) 0.081(7) 0.093(8) 0.030(6) 0.041(6) -0.006(5)
C3A 0.071(9) 0.055(6) 0.061(7) 0.022(5) 0.038(6) 0.003(5)
C2A 0.044(7) 0.036(6) 0.058(6) 0.025(5) 0.029(6) 0.014(5)
C7 0.044(6) 0.034(3) 0.075(6) -0.013(4) 0.039(5) -0.009(3)
C7A 0.076(8) 0.037(4) 0.047(4) 0.011(3) 0.037(5) 0.014(4)
C8 0.076(7) 0.055(4) 0.103(6) -0.021(4) 0.043(5) -0.014(4)
C9A 0.086(9) 0.049(5) 0.056(5) 0.021(4) 0.015(6) 0.009(5)
C9 0.076(7) 0.055(4) 0.103(6) -0.021(4) 0.043(5) -0.014(4)
C8A 0.121(12) 0.052(5) 0.085(8) 0.008(5) 0.061(8) 0.024(6)
C10 0.050(6) 0.047(4) 0.041(4) 0.015(3) 0.001(4) -0.005(4)
C10A 0.038(6) 0.052(4) 0.048(5) 0.002(4) 0.008(4) -0.017(4)
C11 0.050(7) 0.058(5) 0.065(6) 0.020(4) 0.008(5) 0.003(4)
C11A 0.055(7) 0.070(6) 0.061(6) 0.020(5) -0.003(5) -0.017(5)
C12 0.069(9) 0.073(6) 0.058(6) 0.017(5) -0.008(6) -0.020(6)
C12A 0.060(8) 0.055(5) 0.063(6) -0.003(4) 0.008(5) -0.014(5)
C13 0.021(4) 0.023(3) 0.033(4) 0.003(2) 0.008(3) -0.002(2)
C13A 0.024(2) 0.0215(16) 0.0224(18) -0.0012(13) 0.0057(16) 0.0041(14)
C14 0.020(4) 0.024(3) 0.024(3) -0.004(2) 0.001(3) 0.002(2)
C14A 0.024(2) 0.0215(16) 0.0224(18) -0.0012(13) 0.0057(16) 0.0041(14)
C15 0.051(6) 0.026(3) 0.034(4) -0.011(3) 0.010(3) -0.009(3)
C15A 0.027(4) 0.027(3) 0.053(4) 0.010(3) 0.009(3) 0.008(3)
C16 0.056(6) 0.033(3) 0.033(4) -0.008(3) 0.018(4) -0.004(3)
C16A 0.036(5) 0.030(3) 0.052(4) 0.004(3) 0.017(4) 0.009(3)
C17 0.032(2) 0.0321(15) 0.0350(16) 0.0014(13) 0.0136(14) -0.0045(13)
C18 0.032(2) 0.0321(15) 0.0350(16) 0.0014(13) 0.0136(14) -0.0045(13)
C19 0.032(2) 0.0321(15) 0.0350(16) 0.0014(13) 0.0136(14) -0.0045(13)
C20 0.032(2) 0.0321(15) 0.0350(16) 0.0014(13) 0.0136(14) -0.0045(13)
C21 0.032(2) 0.0321(15) 0.0350(16) 0.0014(13) 0.0136(14) -0.0045(13)
C22 0.032(2) 0.0321(15) 0.0350(16) 0.0014(13) 0.0136(14) -0.0045(13)
C17A 0.024(2) 0.0215(16) 0.0224(18) -0.0012(13) 0.0057(16) 0.0041(14)
C18A 0.034(5) 0.034(3) 0.027(3) 0.000(3) 0.011(3) 0.006(3)
C19A 0.032(5) 0.045(4) 0.027(3) 0.004(3) 0.010(3) 0.008(3)
C20A 0.044(5) 0.043(4) 0.040(4) 0.010(4) 0.026(3) 0.002(4)
C21A 0.041(5) 0.042(4) 0.051(5) 0.001(4) 0.027(4) -0.017(4)
C22A 0.031(5) 0.037(3) 0.028(3) 0.000(3) 0.007(3) -0.010(3)
C23 0.031(5) 0.046(4) 0.037(4) 0.009(3) 0.004(3) -0.001(3)
C23A 0.033(5) 0.048(4) 0.027(3) -0.002(3) 0.004(3) -0.003(3)
C24 0.086(9) 0.058(5) 0.059(6) 0.015(4) 0.008(6) 0.027(5)
C24A 0.082(9) 0.047(5) 0.087(7) -0.024(5) 0.015(7) -0.016(5)
C25 0.050(6) 0.078(6) 0.031(4) 0.003(4) 0.002(4) -0.008(5)
C25A 0.032(6) 0.082(6) 0.046(5) 0.009(4) 0.006(4) -0.002(5)
C26 0.037(5) 0.051(4) 0.047(4) 0.024(3) 0.003(4) -0.005(3)
C26A 0.050(6) 0.051(4) 0.032(4) -0.001(3) 0.007(4) -0.029(4)
C27 0.050(7) 0.088(7) 0.048(5) 0.028(5) -0.002(5) -0.018(5)
C27A 0.048(7) 0.087(7) 0.042(5) 0.013(4) -0.006(4) -0.025(5)
C28 0.047(8) 0.069(6) 0.124(10) 0.048(7) 0.009(7) 0.016(5)
C28A 0.120(12) 0.064(6) 0.048(6) -0.020(4) 0.016(6) -0.033(6)
Mg1 0.0345(7) 0.0205(4) 0.0336(6) -0.0023(4) 0.0163(5) 0.0014(4)
N1 0.023(4) 0.0195(13) 0.024(3) 0.0050(15) 0.006(2) 0.0049(15)
N1A 0.023(4) 0.0195(13) 0.024(3) 0.0050(15) 0.006(2) 0.0049(15)
N2 0.023(4) 0.0195(13) 0.024(3) 0.0050(15) 0.006(2) 0.0049(15)
N2A 0.023(4) 0.0195(13) 0.024(3) 0.0050(15) 0.006(2) 0.0049(15)
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'
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'
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
Mg1 Br1 Mg1 83.35(4) . 3_656
C6 C1 C2 120.0 . .
N1 C1 C6 112.5(7) . .
N1 C1 C2 127.3(7) . .
C1 C6 C5 120.0 . .
C1 C6 C10 123.0(5) . .
C5 C6 C10 117.0(5) . .
C6 C5 H5 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C5 C4 H4 120.0 . .
C5 C4 C3 120.0 . .
C3 C4 H4 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C1 C2 C7 121.7(5) . .
C3 C2 C1 120.0 . .
C3 C2 C7 118.2(5) . .
C6A C1A C2A 120.0 . .
C6A C1A N1A 115.0(7) . .
C2A C1A N1A 124.0(7) . .
C1A C6A C5A 120.0 . .
C1A C6A C10A 123.7(5) . .
C5A C6A C10A 116.3(5) . .
C6A C5A H5A 120.0 . .
C6A C5A C4A 120.0 . .
C4A C5A H5A 120.0 . .
C5A C4A H4A 120.0 . .
C3A C4A C5A 120.0 . .
C3A C4A H4A 120.0 . .
C4A C3A H3A 120.0 . .
C4A C3A C2A 120.0 . .
C2A C3A H3A 120.0 . .
C1A C2A C7A 120.9(5) . .
C3A C2A C1A 120.0 . .
C3A C2A C7A 119.0(5) . .
C2 C7 H7 107.2 . .
C2 C7 C8 112.7(8) . .
C2 C7 C9 112.2(7) . .
C8 C7 H7 107.2 . .
C8 C7 C9 110.1(9) . .
C9 C7 H7 107.2 . .
C2A C7A H7A 108.2 . .
C2A C7A C9A 110.2(7) . .
C2A C7A C8A 112.5(9) . .
C9A C7A H7A 108.2 . .
C9A C7A C8A 109.3(7) . .
C8A C7A H7A 108.2 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7A C9A H9AA 109.5 . .
C7A C9A H9AB 109.5 . .
C7A C9A H9AC 109.5 . .
H9AA C9A H9AB 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7A C8A H8AA 109.5 . .
C7A C8A H8AB 109.5 . .
C7A C8A H8AC 109.5 . .
H8AA C8A H8AB 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C6 C10 H10 107.6 . .
C6 C10 C11 113.1(7) . .
C6 C10 C12 111.6(8) . .
C11 C10 H10 107.6 . .
C11 C10 C12 109.2(8) . .
C12 C10 H10 107.6 . .
C6A C10A H10A 107.3 . .
C6A C10A C11A 111.0(8) . .
C11A C10A H10A 107.3 . .
C12A C10A C6A 113.8(7) . .
C12A C10A H10A 107.3 . .
C12A C10A C11A 109.8(8) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10A C11A H11D 109.5 . .
C10A C11A H11E 109.5 . .
C10A C11A H11F 109.5 . .
H11D C11A H11E 109.5 . .
H11D C11A H11F 109.5 . .
H11E C11A H11F 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10A C12A H12D 109.5 . .
C10A C12A H12E 109.5 . .
C10A C12A H12F 109.5 . .
H12D C12A H12E 109.5 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
C14 C13 C15 121.0(6) . .
C14 C13 Mg1 75.4(3) . .
C15 C13 Mg1 161.9(6) . .
N1 C13 C14 119.2(9) . .
N1 C13 C15 119.1(9) . .
C14A C13A C15A 121.3(6) . .
C14A C13A Mg1 75.1(3) . .
C14A C13A N1A 115.4(7) . .
C15A C13A Mg1 162.1(5) . .
N1A C13A C15A 123.0(8) . .
C13 C14 C16 121.0(6) . .
C13 C14 Mg1 74.8(4) . .
C16 C14 Mg1 163.5(5) . .
N2 C14 C13 116.9(6) . .
N2 C14 C16 122.1(6) . .
C13A C14A C16A 121.4(5) . .
C13A C14A Mg1 75.4(4) . .
C16A C14A Mg1 162.4(5) . .
N2A C14A C13A 117.9(6) . .
N2A C14A C16A 120.7(7) . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13A C15A H15D 109.5 . .
C13A C15A H15E 109.5 . .
C13A C15A H15F 109.5 . .
H15D C15A H15E 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14A C16A H16D 109.5 . .
C14A C16A H16E 109.5 . .
C14A C16A H16F 109.5 . .
H16D C16A H16E 109.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
C18 C17 C22 120.0 . .
C18 C17 N2 117.9(4) . .
C22 C17 N2 122.0(4) . .
C17 C18 C19 120.0 . .
C17 C18 C23 121.3(5) . .
C19 C18 C23 118.6(5) . .
C18 C19 H19 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 H19 120.0 . .
C19 C20 H20 120.0 . .
C19 C20 C21 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 H21 120.0 . .
C20 C21 C22 120.0 . .
C22 C21 H21 120.0 . .
C17 C22 C26 121.7(4) . .
C21 C22 C17 120.0 . .
C21 C22 C26 118.3(4) . .
C18A C17A N2A 117.6(7) . .
C22A C17A C18A 120.7(7) . .
C22A C17A N2A 121.5(6) . .
C17A C18A C23A 121.2(6) . .
C19A C18A C17A 118.7(7) . .
C19A C18A C23A 120.2(6) . .
C18A C19A H19A 119.6 . .
C20A C19A C18A 120.8(7) . .
C20A C19A H19A 119.6 . .
C19A C20A H20A 119.9 . .
C21A C20A C19A 120.1(7) . .
C21A C20A H20A 119.9 . .
C20A C21A H21A 119.1 . .
C20A C21A C22A 121.9(7) . .
C22A C21A H21A 119.1 . .
C17A C22A C21A 117.5(7) . .
C17A C22A C26A 122.7(6) . .
C21A C22A C26A 119.7(7) . .
C18 C23 H23 108.0 . .
C24 C23 C18 110.1(7) . .
C24 C23 H23 108.0 . .
C25 C23 C18 112.8(6) . .
C25 C23 H23 108.0 . .
C25 C23 C24 109.8(8) . .
C18A C23A H23A 107.4 . .
C18A C23A C24A 111.3(8) . .
C18A C23A C25A 112.6(7) . .
C24A C23A H23A 107.4 . .
C25A C23A H23A 107.4 . .
C25A C23A C24A 110.6(7) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23A C24A H24D 109.5 . .
C23A C24A H24E 109.5 . .
C23A C24A H24F 109.5 . .
H24D C24A H24E 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23A C25A H25D 109.5 . .
C23A C25A H25E 109.5 . .
C23A C25A H25F 109.5 . .
H25D C25A H25E 109.5 . .
H25D C25A H25F 109.5 . .
H25E C25A H25F 109.5 . .
C22 C26 H26 107.7 . .
C22 C26 C27 110.7(8) . .
C22 C26 C28 112.0(7) . .
C27 C26 H26 107.7 . .
C28 C26 H26 107.7 . .
C28 C26 C27 110.8(8) . .
C22A C26A H26A 107.7 . .
C22A C26A C27A 109.6(7) . .
C22A C26A C28A 110.9(7) . .
C27A C26A H26A 107.7 . .
C28A C26A H26A 107.7 . .
C28A C26A C27A 113.0(8) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26A C27A H27D 109.5 . .
C26A C27A H27E 109.5 . .
C26A C27A H27F 109.5 . .
H27D C27A H27E 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26A C28A H28D 109.5 . .
C26A C28A H28E 109.5 . .
C26A C28A H28F 109.5 . .
H28D C28A H28E 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
Br1 Mg1 Br1 96.65(4) . 3_656
Br1 Mg1 C13 141.77(15) 3_656 .
Br1 Mg1 C13 119.69(16) . .
Br1 Mg1 C13A 119.71(14) 3_656 .
Br1 Mg1 C13A 141.81(15) . .
Br1 Mg1 C14 115.99(13) . .
Br1 Mg1 C14 141.39(15) 3_656 .
Br1 Mg1 C14A 116.04(14) 3_656 .
Br1 Mg1 C14A 141.44(13) . .
Br1 Mg1 Mg1 48.32(3) 3_656 3_656
Br1 Mg1 Mg1 48.33(3) . 3_656
C13 Mg1 C14 29.8(2) . .
C13 Mg1 Mg1 164.42(17) . 3_656
C13A Mg1 Mg1 164.52(14) . 3_656
C14 Mg1 Mg1 156.51(14) . 3_656
C14A Mg1 C13A 29.5(2) . .
C14A Mg1 Mg1 156.67(15) . 3_656
N1 Mg1 Br1 125.2(4) . .
N1 Mg1 Br1 119.9(4) . 3_656
N1 Mg1 C13 28.7(5) . .
N1 Mg1 C14 57.4(5) . .
N1 Mg1 Mg1 144.0(5) . 3_656
N1A Mg1 Br1 118.9(5) . .
N1A Mg1 Br1 124.5(4) . 3_656
N1A Mg1 C13A 30.5(5) . .
N1A Mg1 C14A 59.0(5) . .
N1A Mg1 Mg1 142.2(5) . 3_656
N1A Mg1 N2A 84.5(6) . .
N2 Mg1 Br1 123.5(2) . 3_656
N2 Mg1 Br1 110.18(18) . .
N2 Mg1 C13 57.1(2) . .
N2 Mg1 C14 27.5(2) . .
N2 Mg1 Mg1 132.45(19) . 3_656
N2 Mg1 N1 83.5(6) . .
N2A Mg1 Br1 110.50(19) . 3_656
N2A Mg1 Br1 123.98(17) . .
N2A Mg1 C13A 56.3(2) . .
N2A Mg1 C14A 27.0(2) . .
N2A Mg1 Mg1 133.13(19) . 3_656
C1 N1 C13 125.2(11) . .
C1 N1 Mg1 129.0(10) . .
C13 N1 Mg1 104.4(9) . .
C1A N1A C13A 115.9(8) . .
C1A N1A Mg1 136.5(10) . .
C13A N1A Mg1 106.8(11) . .
C14 N2 C17 120.0(7) . .
C14 N2 Mg1 109.8(5) . .
C17 N2 Mg1 129.6(5) . .
C14A N2A C17A 120.3(7) . .
C14A N2A Mg1 109.9(5) . .
C17A N2A Mg1 129.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Mg1 2.5260(14) .
Br1 Mg1 2.5266(13) 3_656
C1 C6 1.3900 .
C1 C2 1.3900 .
C1 N1 1.366(18) .
C6 C5 1.3900 .
C6 C10 1.529(12) .
C5 H5 0.9300 .
C5 C4 1.3900 .
C4 H4 0.9300 .
C4 C3 1.3900 .
C3 H3 0.9300 .
C3 C2 1.3900 .
C2 C7 1.527(11) .
C1A C6A 1.3900 .
C1A C2A 1.3900 .
C1A N1A 1.393(19) .
C6A C5A 1.3900 .
C6A C10A 1.525(10) .
C5A H5A 0.9300 .
C5A C4A 1.3900 .
C4A H4A 0.9300 .
C4A C3A 1.3900 .
C3A H3A 0.9300 .
C3A C2A 1.3900 .
C2A C7A 1.527(11) .
C7 H7 0.9800 .
C7 C8 1.539(13) .
C7 C9 1.540(14) .
C7A H7A 0.9800 .
C7A C9A 1.540(11) .
C7A C8A 1.544(12) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9A H9AA 0.9600 .
C9A H9AB 0.9600 .
C9A H9AC 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C8A H8AA 0.9600 .
C8A H8AB 0.9600 .
C8A H8AC 0.9600 .
C10 H10 0.9800 .
C10 C11 1.535(13) .
C10 C12 1.549(13) .
C10A H10A 0.9800 .
C10A C11A 1.550(14) .
C10A C12A 1.524(12) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C11A H11D 0.9600 .
C11A H11E 0.9600 .
C11A H11F 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C12A H12D 0.9600 .
C12A H12E 0.9600 .
C12A H12F 0.9600 .
C13 C14 1.425(10) .
C13 C15 1.518(8) .
C13 Mg1 2.764(6) .
C13 N1 1.369(18) .
C13A C14A 1.410(10) .
C13A C15A 1.507(8) .
C13A Mg1 2.775(6) .
C13A N1A 1.469(17) .
C14 C16 1.507(10) .
C14 Mg1 2.772(6) .
C14 N2 1.361(8) .
C14A C16A 1.501(10) .
C14A Mg1 2.771(6) .
C14A N2A 1.338(8) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C15A H15D 0.9600 .
C15A H15E 0.9600 .
C15A H15F 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C16A H16D 0.9600 .
C16A H16E 0.9600 .
C16A H16F 0.9600 .
C17 C18 1.3900 .
C17 C22 1.3900 .
C17 N2 1.433(9) .
C18 C19 1.3900 .
C18 C23 1.536(8) .
C19 H19 0.9300 .
C19 C20 1.3900 .
C20 H20 0.9300 .
C20 C21 1.3900 .
C21 H21 0.9300 .
C21 C22 1.3900 .
C22 C26 1.514(10) .
C17A C18A 1.406(10) .
C17A C22A 1.394(11) .
C17A N2A 1.443(10) .
C18A C19A 1.396(10) .
C18A C23A 1.526(11) .
C19A H19A 0.9300 .
C19A C20A 1.364(12) .
C20A H20A 0.9300 .
C20A C21A 1.358(11) .
C21A H21A 0.9300 .
C21A C22A 1.404(10) .
C22A C26A 1.516(10) .
C23 H23 0.9800 .
C23 C24 1.527(12) .
C23 C25 1.523(11) .
C23A H23A 0.9800 .
C23A C24A 1.533(12) .
C23A C25A 1.531(12) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C24A H24D 0.9600 .
C24A H24E 0.9600 .
C24A H24F 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C25A H25D 0.9600 .
C25A H25E 0.9600 .
C25A H25F 0.9600 .
C26 H26 0.9800 .
C26 C27 1.542(13) .
C26 C28 1.518(13) .
C26A H26A 0.9800 .
C26A C27A 1.542(15) .
C26A C28A 1.531(12) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C27A H27D 0.9600 .
C27A H27E 0.9600 .
C27A H27F 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C28A H28D 0.9600 .
C28A H28E 0.9600 .
C28A H28F 0.9600 .
Mg1 Br1 2.5265(13) 3_656
Mg1 Mg1 3.359(2) 3_656
Mg1 N1 2.084(12) .
Mg1 N1A 1.966(13) .
Mg1 N2 1.998(8) .
Mg1 N2A 2.013(8) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C1 C6 C5 C4 0.0
C1 C6 C10 C11 124.5(6)
C1 C6 C10 C12 -111.9(7)
C1 C2 C7 C8 123.3(7)
C1 C2 C7 C9 -111.8(8)
C6 C1 C2 C3 0.0
C6 C1 C2 C7 178.2(7)
C6 C1 N1 C13 -82.7(14)
C6 C1 N1 Mg1 113.3(10)
C6 C5 C4 C3 0.0
C5 C6 C10 C11 -57.9(8)
C5 C6 C10 C12 65.8(7)
C5 C4 C3 C2 0.0
C4 C3 C2 C1 0.0
C4 C3 C2 C7 -178.3(6)
C3 C2 C7 C8 -58.5(8)
C3 C2 C7 C9 66.4(8)
C2 C1 C6 C5 0.0
C2 C1 C6 C10 177.6(6)
C2 C1 N1 C13 103.3(12)
C2 C1 N1 Mg1 -60.8(15)
C1A C6A C5A C4A 0.0
C1A C6A C10A C11A 111.3(7)
C1A C6A C10A C12A -124.3(7)
C1A C2A C7A C9A 113.2(8)
C1A C2A C7A C8A -124.6(7)
C6A C1A C2A C3A 0.0
C6A C1A C2A C7A -178.9(7)
C6A C1A N1A C13A 81.8(11)
C6A C1A N1A Mg1 -109.7(13)
C6A C5A C4A C3A 0.0
C5A C6A C10A C11A -66.7(7)
C5A C6A C10A C12A 57.7(9)
C5A C4A C3A C2A 0.0
C4A C3A C2A C1A 0.0
C4A C3A C2A C7A 179.0(7)
C3A C2A C7A C9A -65.7(9)
C3A C2A C7A C8A 56.5(8)
C2A C1A C6A C5A 0.0
C2A C1A C6A C10A -177.9(7)
C2A C1A N1A C13A -109.9(10)
C2A C1A N1A Mg1 58.5(15)
C10 C6 C5 C4 -177.7(6)
C10A C6A C5A C4A 178.0(6)
C13 C14 N2 C17 -162.8(6)
C13 C14 N2 Mg1 9.6(7)
C13A C14A N2A C17A 163.2(6)
C13A C14A N2A Mg1 -10.0(7)
C14 C13 N1 C1 169.2(10)
C14 C13 N1 Mg1 -23.5(11)
C14A C13A N1A C1A -167.3(8)
C14A C13A N1A Mg1 21.0(11)
C15 C13 C14 C16 2.8(10)
C15 C13 C14 Mg1 -171.7(7)
C15 C13 C14 N2 -178.5(7)
C15 C13 N1 C1 -1.7(18)
C15 C13 N1 Mg1 165.6(6)
C15A C13A C14A C16A -1.9(10)
C15A C13A C14A Mg1 172.2(6)
C15A C13A C14A N2A 179.2(6)
C15A C13A N1A C1A 5.8(16)
C15A C13A N1A Mg1 -165.9(6)
C16 C14 N2 C17 15.9(10)
C16 C14 N2 Mg1 -171.7(6)
C16A C14A N2A C17A -15.7(10)
C16A C14A N2A Mg1 171.1(5)
C17 C18 C19 C20 0.0
C17 C18 C23 C24 -108.9(8)
C17 C18 C23 C25 128.1(7)
C17 C22 C26 C27 116.4(6)
C17 C22 C26 C28 -119.4(8)
C18 C17 C22 C21 0.0
C18 C17 C22 C26 179.5(7)
C18 C17 N2 C14 86.0(7)
C18 C17 N2 Mg1 -84.8(6)
C18 C19 C20 C21 0.0
C19 C18 C23 C24 74.0(8)
C19 C18 C23 C25 -49.0(9)
C19 C20 C21 C22 0.0
C20 C21 C22 C17 0.0
C20 C21 C22 C26 -179.5(6)
C21 C22 C26 C27 -64.0(8)
C21 C22 C26 C28 60.2(10)
C22 C17 C18 C19 0.0
C22 C17 C18 C23 -177.0(6)
C22 C17 N2 C14 -96.0(7)
C22 C17 N2 Mg1 93.2(6)
C17A C18A C19A C20A 1.7(11)
C17A C18A C23A C24A 105.4(9)
C17A C18A C23A C25A -129.8(8)
C17A C22A C26A C27A -116.0(9)
C17A C22A C26A C28A 118.4(10)
C18A C17A C22A C21A 0.5(12)
C18A C17A C22A C26A -176.3(8)
C18A C17A N2A C14A -89.0(9)
C18A C17A N2A Mg1 82.7(8)
C18A C19A C20A C21A 3.3(12)
C19A C18A C23A C24A -73.2(9)
C19A C18A C23A C25A 51.6(10)
C19A C20A C21A C22A -6.7(13)
C20A C21A C22A C17A 4.7(13)
C20A C21A C22A C26A -178.4(8)
C21A C22A C26A C27A 67.2(10)
C21A C22A C26A C28A -58.3(12)
C22A C17A C18A C19A -3.6(11)
C22A C17A C18A C23A 177.7(7)
C22A C17A N2A C14A 96.1(9)
C22A C17A N2A Mg1 -92.2(9)
C23 C18 C19 C20 177.1(6)
C23A C18A C19A C20A -179.6(7)
Mg1 C13 C14 C16 174.5(6)
Mg1 C13 C14 N2 -6.8(5)
Mg1 C13 N1 C1 -167.3(19)
Mg1 C13A C14A C16A -174.1(6)
Mg1 C13A C14A N2A 7.0(5)
Mg1 C13A N1A C1A 171.7(16)
Mg1 C14 N2 C17 -172.5(8)
Mg1 C14A N2A C17A 173.2(8)
N1 C1 C6 C5 -174.5(8)
N1 C1 C6 C10 3.1(9)
N1 C1 C2 C3 173.6(9)
N1 C1 C2 C7 -8.2(10)
N1 C13 C14 C16 -168.0(9)
N1 C13 C14 Mg1 17.5(8)
N1 C13 C14 N2 10.7(12)
N1A C1A C6A C5A 168.8(7)
N1A C1A C6A C10A -9.1(9)
N1A C1A C2A C3A -167.7(7)
N1A C1A C2A C7A 13.3(9)
N1A C13A C14A C16A 171.4(9)
N1A C13A C14A Mg1 -14.6(8)
N1A C13A C14A N2A -7.5(11)
N2 C17 C18 C19 178.1(6)
N2 C17 C18 C23 1.1(6)
N2 C17 C22 C21 -178.0(7)
N2 C17 C22 C26 1.5(7)
N2A C17A C18A C19A -178.6(7)
N2A C17A C18A C23A 2.8(11)
N2A C17A C22A C21A 175.3(7)
N2A C17A C22A C26A -1.5(12)