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#$Date: 2024-05-05 06:49:55 +0300 (Sun, 05 May 2024) $
#$Revision: 291675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/31/7063102.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_7063102
loop_
_publ_author_name
'Wu, Mengxiang'
'Chen, Ling'
'Yang, Xiaohan'
'Li, Yahong'
_publ_section_title
;
 Magnesium(ii) complexes supported by indole- and pyrrole-containing
 Schiff-base ligands: syntheses, structures, and applications as
 precatalysts in the hydroboration of nitriles and alkynes
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7125
_journal_page_last               7133
_journal_paper_doi               10.1039/D4NJ00492B
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C30 H45 Br Mg N4 O3'
_chemical_formula_sum            'C30 H45 Br Mg N4 O3'
_chemical_formula_weight         613.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.6190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0348(7)
_cell_length_b                   10.8915(4)
_cell_length_c                   17.4378(6)
_cell_measurement_reflns_used    8952
_cell_measurement_temperature    223.0
_cell_measurement_theta_max      24.464
_cell_measurement_theta_min      2.240
_cell_volume                     3138.3(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.263
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1033 before and 0.0774 after correction.
The Ratio of minimum to maximum transmission is 0.8439.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5733
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0487
_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/[σ²(Fo²)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3586
_reflns_number_total             5733
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00492b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7063101--7063105.cif.'
_cod_database_code               7063102
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.876
_shelx_estimated_absorpt_t_min   0.772
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C20A \\sim C20A-C20
 with sigma of 0.02
 C20A-C21A \\sim C20-C21
 with sigma of 0.02
 C21A-C20A \\sim C20-C21
 with sigma of 0.02
 C21A-C22 \\sim C22-C21
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C20A) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H22C)=Sof(H22D)=Sof(H19C)=Sof(H19D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=
 Sof(C20A)=Sof(H20C)=Sof(H20D)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=Sof(H19A)=Sof(H19B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C20)=
 Sof(H20A)=Sof(H20B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C10(H10A,H10B), C16(H16A,H16B), C30(H30A,H30B), C22(H22A,
 H22B), C22(H22C,H22D), C23(H23A,H23B), C19(H19A,H19B), C19(H19C,H19D),
 C26(H26A,H26B), C27(H27A,H27B), C24(H24A,H24B), C29(H29A,H29B), C28(H28A,H28B),
  C25(H25A,H25B), C21(H21A,H21B), C20(H20A,H20B), C21A(H21C,H21D), C20A(H20C,
 H20D)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C5(H5), C3(H3), C14(H14), C7(H7), C4(H4), C12(H12), C13(H13)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.15224(3) 0.57597(5) 0.42959(3) 0.0459(2) Uani 1 1 d . . . . .
Mg1 Mg 0.25936(9) 0.64829(13) 0.37569(9) 0.0334(4) Uani 1 1 d . . . . .
O1 O 0.1813(2) 0.6077(3) 0.24696(19) 0.0421(8) Uani 1 1 d . . . . .
O2 O 0.3110(2) 0.4721(3) 0.38744(19) 0.0411(8) Uani 1 1 d . . . . .
O3 O 0.33941(19) 0.6904(3) 0.5056(2) 0.0453(8) Uani 1 1 d . . . . .
N3 N 0.0903(2) 1.0693(3) 0.2637(2) 0.0373(9) Uani 1 1 d . . . . .
N2 N 0.2141(2) 0.8384(3) 0.3555(2) 0.0361(9) Uani 1 1 d . . . . .
N1 N 0.3453(2) 0.7351(3) 0.3395(2) 0.0359(9) Uani 1 1 d . . . . .
N4 N 0.1302(3) 1.1512(4) 0.1197(3) 0.0505(11) Uani 1 1 d . . . . .
C1 C 0.4161(3) 0.7179(4) 0.3295(3) 0.0340(10) Uani 1 1 d . . . . .
C6 C 0.4480(3) 0.8312(4) 0.3152(3) 0.0371(11) Uani 1 1 d . . . . .
C8 C 0.3333(3) 0.8602(4) 0.3319(3) 0.0345(10) Uani 1 1 d . . . . .
C9 C 0.2626(3) 0.9104(4) 0.3402(3) 0.0352(11) Uani 1 1 d . . . . .
H9 H 0.252407 0.995308 0.334309 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4580(3) 0.6068(4) 0.3328(3) 0.0412(12) Uani 1 1 d . . . . .
H2 H 0.437179 0.531536 0.341638 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5212(3) 0.8314(5) 0.3047(3) 0.0484(13) Uani 1 1 d . . . . .
H5 H 0.542905 0.905393 0.295012 0.058 Uiso 1 1 calc R U . . .
C3 C 0.5294(3) 0.6110(5) 0.3228(3) 0.0453(12) Uani 1 1 d . . . . .
H3 H 0.558194 0.538008 0.325488 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1226(3) 1.0201(4) 0.3432(3) 0.0390(11) Uani 1 1 d . . . . .
C14 C 0.0808(3) 1.1933(5) 0.2699(4) 0.0475(13) Uani 1 1 d . . . . .
H14 H 0.059450 1.248100 0.224641 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3928(3) 0.9218(4) 0.3169(3) 0.0407(12) Uani 1 1 d . . . . .
H7 H 0.395937 1.006774 0.309299 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5603(3) 0.7232(5) 0.3085(3) 0.0500(13) Uani 1 1 d . . . . .
H4 H 0.609318 0.723490 0.301516 0.060 Uiso 1 1 calc R U . . .
C15 C 0.0698(3) 1.0028(5) 0.1852(3) 0.0457(12) Uani 1 1 d . . . . .
H15A H 0.015423 1.027267 0.146238 0.055 Uiso 1 1 calc R U . . .
H15B H 0.068376 0.914684 0.195986 0.055 Uiso 1 1 calc R U . . .
C10 C 0.1402(3) 0.8870(4) 0.3612(3) 0.0423(12) Uani 1 1 d . . . . .
H10A H 0.143600 0.870803 0.417774 0.051 Uiso 1 1 calc R U . . .
H10B H 0.093952 0.840332 0.322273 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1283(3) 1.0248(5) 0.1441(3) 0.0514(13) Uani 1 1 d . . . . .
H16A H 0.182792 1.000649 0.183078 0.062 Uiso 1 1 calc R U . . .
H16B H 0.113102 0.972496 0.094424 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1336(3) 1.1148(5) 0.3980(4) 0.0502(13) Uani 1 1 d . . . . .
H12 H 0.155227 1.108186 0.456608 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1073(3) 1.2242(5) 0.3519(4) 0.0536(14) Uani 1 1 d . . . . .
H13 H 0.107840 1.303234 0.373820 0.064 Uiso 1 1 calc R U . . .
C30 C 0.3136(4) 0.7484(6) 0.5652(4) 0.0584(15) Uani 1 1 d . . . . .
H30A H 0.326783 0.696946 0.615094 0.070 Uiso 1 1 calc R U . . .
H30B H 0.255124 0.763454 0.540414 0.070 Uiso 1 1 calc R U . . .
C22 C 0.1014(3) 0.5533(6) 0.2153(4) 0.0608(16) Uani 1 1 d D . . . .
H22A H 0.060853 0.614077 0.213980 0.073 Uiso 0.61(3) 1 calc R U P A 1
H22B H 0.099704 0.484340 0.250683 0.073 Uiso 0.61(3) 1 calc R U P A 1
H22C H 0.067291 0.592409 0.240113 0.073 Uiso 0.39(3) 1 calc R U P A 2
H22D H 0.104444 0.465031 0.227116 0.073 Uiso 0.39(3) 1 calc R U P A 2
C23 C 0.2876(4) 0.3816(5) 0.3219(4) 0.0541(14) Uani 1 1 d . . . . .
H23A H 0.298333 0.411374 0.274232 0.065 Uiso 1 1 calc R U . . .
H23B H 0.229910 0.362334 0.302507 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1955(4) 0.6563(6) 0.1775(3) 0.0652(17) Uani 1 1 d . . . . .
H19A H 0.251493 0.641864 0.184665 0.078 Uiso 0.61(3) 1 calc R U P A 1
H19B H 0.184464 0.744657 0.171399 0.078 Uiso 0.61(3) 1 calc R U P A 1
H19C H 0.241483 0.613649 0.173184 0.078 Uiso 0.39(3) 1 calc R U P A 2
H19D H 0.209078 0.743638 0.186954 0.078 Uiso 0.39(3) 1 calc R U P A 2
C18 C 0.0597(4) 1.1798(6) 0.0434(4) 0.0656(17) Uani 1 1 d . . . . .
H18A H 0.058738 1.126104 -0.001395 0.098 Uiso 1 1 calc R U . . .
H18B H 0.062579 1.264560 0.027758 0.098 Uiso 1 1 calc R U . . .
H18C H 0.010783 1.167662 0.052982 0.098 Uiso 1 1 calc R U . . .
C26 C 0.3518(4) 0.4117(5) 0.4672(4) 0.0644(17) Uani 1 1 d . . . . .
H26A H 0.324996 0.431141 0.504766 0.077 Uiso 1 1 calc R U . . .
H26B H 0.408253 0.438696 0.493606 0.077 Uiso 1 1 calc R U . . .
C27 C 0.4247(3) 0.7170(6) 0.5369(4) 0.0576(15) Uani 1 1 d . . . . .
H27A H 0.444595 0.707983 0.492482 0.069 Uiso 1 1 calc R U . . .
H27B H 0.455394 0.661650 0.583044 0.069 Uiso 1 1 calc R U . . .
C17 C 0.2042(4) 1.1801(7) 0.1091(4) 0.077(2) Uani 1 1 d . . . . .
H17A H 0.250535 1.161617 0.160487 0.116 Uiso 1 1 calc R U . . .
H17B H 0.204592 1.266568 0.096072 0.116 Uiso 1 1 calc R U . . .
H17C H 0.206866 1.131259 0.063782 0.116 Uiso 1 1 calc R U . . .
C24 C 0.3378(4) 0.2712(5) 0.3598(4) 0.0734(19) Uani 1 1 d . . . . .
H24A H 0.390373 0.275391 0.355627 0.088 Uiso 1 1 calc R U . . .
H24B H 0.310067 0.195573 0.332920 0.088 Uiso 1 1 calc R U . . .
C29 C 0.3597(4) 0.8673(7) 0.5870(4) 0.078(2) Uani 1 1 d . . . . .
H29A H 0.376293 0.886385 0.646512 0.094 Uiso 1 1 calc R U . . .
H29B H 0.326444 0.934996 0.553752 0.094 Uiso 1 1 calc R U . . .
C28 C 0.4327(4) 0.8474(6) 0.5667(5) 0.078(2) Uani 1 1 d . . . . .
H28A H 0.432289 0.904128 0.522875 0.094 Uiso 1 1 calc R U . . .
H28B H 0.482962 0.859160 0.616487 0.094 Uiso 1 1 calc R U . . .
C25 C 0.3476(4) 0.2778(5) 0.4500(5) 0.0750(19) Uani 1 1 d . . . . .
H25A H 0.301293 0.240390 0.457047 0.090 Uiso 1 1 calc R U . . .
H25B H 0.397313 0.236406 0.487175 0.090 Uiso 1 1 calc R U . . .
C21 C 0.0859(8) 0.5103(19) 0.1294(7) 0.061(4) Uani 0.61(3) 1 d D . P A 1
H21A H 0.100408 0.423466 0.129817 0.073 Uiso 0.61(3) 1 calc R U P A 1
H21B H 0.028794 0.520748 0.092137 0.073 Uiso 0.61(3) 1 calc R U P A 1
C20 C 0.1372(10) 0.587(2) 0.1029(9) 0.075(5) Uani 0.61(3) 1 d D U P A 1
H20A H 0.103812 0.644983 0.059974 0.090 Uiso 0.61(3) 1 calc R U P A 1
H20B H 0.167174 0.535921 0.078885 0.090 Uiso 0.61(3) 1 calc R U P A 1
C21A C 0.0694(13) 0.577(3) 0.1231(9) 0.071(7) Uani 0.39(3) 1 d D U P A 2
H21C H 0.056733 0.498380 0.093197 0.086 Uiso 0.39(3) 1 calc R U P A 2
H21D H 0.019140 0.624283 0.105999 0.086 Uiso 0.39(3) 1 calc R U P A 2
C20A C 0.1250(14) 0.641(3) 0.1006(15) 0.073(7) Uani 0.39(3) 1 d D U P A 2
H20C H 0.103057 0.721507 0.076442 0.088 Uiso 0.39(3) 1 calc R U P A 2
H20D H 0.138303 0.594858 0.059683 0.088 Uiso 0.39(3) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O1 Mg1 Br1 92.55(10) . . ?
O1 Mg1 O3 179.34(15) . . ?
O1 Mg1 N2 88.90(14) . . ?
O2 Mg1 Br1 93.02(10) . . ?
O2 Mg1 O1 89.63(14) . . ?
O2 Mg1 O3 90.44(14) . . ?
O2 Mg1 N2 173.36(15) . . ?
O2 Mg1 N1 95.05(14) . . ?
O3 Mg1 Br1 88.10(10) . . ?
O3 Mg1 N2 90.96(15) . . ?
N2 Mg1 Br1 93.51(11) . . ?
N1 Mg1 Br1 170.84(12) . . ?
N1 Mg1 O1 91.82(14) . . ?
N1 Mg1 O3 87.51(14) . . ?
N1 Mg1 N2 78.53(14) . . ?
C22 O1 Mg1 127.8(3) . . ?
C19 O1 Mg1 122.6(3) . . ?
C19 O1 C22 108.4(4) . . ?
C23 O2 Mg1 124.7(3) . . ?
C23 O2 C26 109.1(4) . . ?
C26 O2 Mg1 122.9(3) . . ?
C30 O3 Mg1 124.5(3) . . ?
C27 O3 Mg1 126.5(3) . . ?
C27 O3 C30 104.0(4) . . ?
C11 N3 C15 126.6(4) . . ?
C14 N3 C11 108.6(4) . . ?
C14 N3 C15 124.8(4) . . ?
C9 N2 Mg1 111.6(3) . . ?
C9 N2 C10 120.4(4) . . ?
C10 N2 Mg1 127.9(3) . . ?
C1 N1 Mg1 143.9(3) . . ?
C1 N1 C8 104.1(4) . . ?
C8 N1 Mg1 111.4(3) . . ?
C16 N4 C18 110.9(4) . . ?
C16 N4 C17 112.0(5) . . ?
C17 N4 C18 110.3(5) . . ?
N1 C1 C6 111.5(4) . . ?
N1 C1 C2 128.5(4) . . ?
C2 C1 C6 120.0(4) . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C7 135.3(5) . . ?
C7 C6 C1 105.3(4) . . ?
N1 C8 C9 118.5(4) . . ?
N1 C8 C7 113.3(4) . . ?
C7 C8 C9 128.3(4) . . ?
N2 C9 C8 119.5(4) . . ?
N2 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 H5 120.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
N3 C11 C10 123.9(4) . . ?
C12 C11 N3 107.1(4) . . ?
C12 C11 C10 129.0(5) . . ?
N3 C14 H14 125.5 . . ?
C13 C14 N3 109.0(5) . . ?
C13 C14 H14 125.5 . . ?
C6 C7 H7 127.0 . . ?
C8 C7 C6 105.9(4) . . ?
C8 C7 H7 127.0 . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
N3 C15 H15A 108.8 . . ?
N3 C15 H15B 108.8 . . ?
N3 C15 C16 113.7(4) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
N2 C10 C11 117.2(4) . . ?
N2 C10 H10A 108.0 . . ?
N2 C10 H10B 108.0 . . ?
C11 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
N4 C16 C15 113.1(4) . . ?
N4 C16 H16A 109.0 . . ?
N4 C16 H16B 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C11 C12 H12 125.7 . . ?
C11 C12 C13 108.6(5) . . ?
C13 C12 H12 125.7 . . ?
C14 C13 C12 106.7(5) . . ?
C14 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
O3 C30 H30A 110.8 . . ?
O3 C30 H30B 110.8 . . ?
O3 C30 C29 104.7(5) . . ?
H30A C30 H30B 108.9 . . ?
C29 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
O1 C22 H22A 110.6 . . ?
O1 C22 H22B 110.6 . . ?
O1 C22 H22C 111.0 . . ?
O1 C22 H22D 111.0 . . ?
O1 C22 C21 105.7(6) . . ?
O1 C22 C21A 103.6(9) . . ?
H22A C22 H22B 108.7 . . ?
H22C C22 H22D 109.0 . . ?
C21 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
C21A C22 H22C 111.0 . . ?
C21A C22 H22D 111.0 . . ?
O2 C23 H23A 110.6 . . ?
O2 C23 H23B 110.6 . . ?
O2 C23 C24 105.5(4) . . ?
H23A C23 H23B 108.8 . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
O1 C19 H19A 110.9 . . ?
O1 C19 H19B 110.9 . . ?
O1 C19 H19C 109.5 . . ?
O1 C19 H19D 109.5 . . ?
O1 C19 C20 104.2(7) . . ?
O1 C19 C20A 110.9(10) . . ?
H19A C19 H19B 108.9 . . ?
H19C C19 H19D 108.1 . . ?
C20 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C20A C19 H19C 109.5 . . ?
C20A C19 H19D 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C26 H26A 110.4 . . ?
O2 C26 H26B 110.4 . . ?
O2 C26 C25 106.7(5) . . ?
H26A C26 H26B 108.6 . . ?
C25 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
O3 C27 H27A 110.7 . . ?
O3 C27 H27B 110.7 . . ?
O3 C27 C28 105.2(5) . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C24 H24A 111.2 . . ?
C23 C24 H24B 111.2 . . ?
C23 C24 C25 102.7(5) . . ?
H24A C24 H24B 109.1 . . ?
C25 C24 H24A 111.2 . . ?
C25 C24 H24B 111.2 . . ?
C30 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
C30 C29 C28 105.3(5) . . ?
H29A C29 H29B 108.8 . . ?
C28 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
C27 C28 C29 104.2(5) . . ?
C27 C28 H28A 110.9 . . ?
C27 C28 H28B 110.9 . . ?
C29 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
H28A C28 H28B 108.9 . . ?
C26 C25 C24 103.4(5) . . ?
C26 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.0 . . ?
C22 C21 H21A 110.8 . . ?
C22 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
C20 C21 C22 104.6(9) . . ?
C20 C21 H21A 110.8 . . ?
C20 C21 H21B 110.8 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 C19 109.1(10) . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21A H21C 109.2 . . ?
C22 C21A H21D 109.2 . . ?
H21C C21A H21D 107.9 . . ?
C20A C21A C22 112.0(16) . . ?
C20A C21A H21C 109.2 . . ?
C20A C21A H21D 109.2 . . ?
C19 C20A H20C 110.8 . . ?
C19 C20A H20D 110.8 . . ?
C21A C20A C19 104.9(16) . . ?
C21A C20A H20C 110.8 . . ?
C21A C20A H20D 110.8 . . ?
H20C C20A H20D 108.8 . . ?
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
Br1 Mg1 2.5867(15) . ?
Mg1 O1 2.164(3) . ?
Mg1 O2 2.107(4) . ?
Mg1 O3 2.192(3) . ?
Mg1 N2 2.202(4) . ?
Mg1 N1 2.116(4) . ?
O1 C22 1.447(6) . ?
O1 C19 1.435(6) . ?
O2 C23 1.439(6) . ?
O2 C26 1.445(6) . ?
O3 C30 1.444(6) . ?
O3 C27 1.441(6) . ?
N3 C11 1.379(6) . ?
N3 C14 1.371(6) . ?
N3 C15 1.459(6) . ?
N2 C9 1.281(6) . ?
N2 C10 1.473(6) . ?
N1 C1 1.368(5) . ?
N1 C8 1.377(6) . ?
N4 C16 1.446(7) . ?
N4 C18 1.460(7) . ?
N4 C17 1.453(7) . ?
C1 C6 1.426(6) . ?
C1 C2 1.416(6) . ?
C6 C5 1.403(7) . ?
C6 C7 1.411(7) . ?
C8 C9 1.446(6) . ?
C8 C7 1.377(6) . ?
C9 H9 0.9400 . ?
C2 H2 0.9400 . ?
C2 C3 1.368(7) . ?
C5 H5 0.9400 . ?
C5 C4 1.362(7) . ?
C3 H3 0.9400 . ?
C3 C4 1.405(7) . ?
C11 C10 1.490(7) . ?
C11 C12 1.365(7) . ?
C14 H14 0.9400 . ?
C14 C13 1.356(8) . ?
C7 H7 0.9400 . ?
C4 H4 0.9400 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C16 1.514(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C12 H12 0.9400 . ?
C12 C13 1.408(8) . ?
C13 H13 0.9400 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C29 1.504(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 C21 1.485(10) . ?
C22 C21A 1.497(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.491(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 C20 1.506(15) . ?
C19 C20A 1.44(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C25 1.485(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 C28 1.500(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 C25 1.513(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C28 1.511(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C20 1.452(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21A H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A C20A 1.404(17) . ?
C20A H20C 0.9800 . ?
C20A H20D 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C22 C21 -162.7(9) . . . . ?
Mg1 O1 C22 C21A 166.2(15) . . . . ?
Mg1 O1 C19 C20 169.9(10) . . . . ?
Mg1 O1 C19 C20A -165.4(14) . . . . ?
Mg1 O2 C23 C24 -177.8(4) . . . . ?
Mg1 O2 C26 C25 155.9(4) . . . . ?
Mg1 O3 C30 C29 -117.4(4) . . . . ?
Mg1 O3 C27 C28 115.4(5) . . . . ?
Mg1 N2 C9 C8 4.6(5) . . . . ?
Mg1 N2 C10 C11 -179.1(3) . . . . ?
Mg1 N1 C1 C6 -169.5(4) . . . . ?
Mg1 N1 C1 C2 9.7(9) . . . . ?
Mg1 N1 C8 C9 -6.3(5) . . . . ?
Mg1 N1 C8 C7 173.7(3) . . . . ?
O1 C22 C21 C20 -24.7(13) . . . . ?
O1 C22 C21A C20A 0(2) . . . . ?
O1 C19 C20 C21 5.6(14) . . . . ?
O1 C19 C20A C21A -3(2) . . . . ?
O2 C23 C24 C25 32.5(7) . . . . ?
O2 C26 C25 C24 24.4(7) . . . . ?
O3 C30 C29 C28 -22.6(7) . . . . ?
O3 C27 C28 C29 25.3(7) . . . . ?
N3 C11 C10 N2 78.0(6) . . . . ?
N3 C11 C12 C13 0.5(6) . . . . ?
N3 C14 C13 C12 -0.3(6) . . . . ?
N3 C15 C16 N4 -63.0(6) . . . . ?
N1 C1 C6 C5 179.1(4) . . . . ?
N1 C1 C6 C7 0.0(5) . . . . ?
N1 C1 C2 C3 -178.5(5) . . . . ?
N1 C8 C9 N2 1.1(7) . . . . ?
N1 C8 C7 C6 -0.5(6) . . . . ?
C1 N1 C8 C9 -179.5(4) . . . . ?
C1 N1 C8 C7 0.6(5) . . . . ?
C1 C6 C5 C4 -0.2(8) . . . . ?
C1 C6 C7 C8 0.3(5) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
C6 C5 C4 C3 0.1(8) . . . . ?
C8 N1 C1 C6 -0.3(5) . . . . ?
C8 N1 C1 C2 178.8(5) . . . . ?
C9 N2 C10 C11 3.6(7) . . . . ?
C9 C8 C7 C6 179.5(5) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
C2 C1 C6 C7 -179.2(4) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C5 C6 C7 C8 -178.6(6) . . . . ?
C11 N3 C14 C13 0.6(6) . . . . ?
C11 N3 C15 C16 -106.1(5) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C14 N3 C11 C10 179.0(4) . . . . ?
C14 N3 C11 C12 -0.7(5) . . . . ?
C14 N3 C15 C16 73.4(6) . . . . ?
C7 C6 C5 C4 178.5(6) . . . . ?
C7 C8 C9 N2 -178.9(5) . . . . ?
C15 N3 C11 C10 -1.5(7) . . . . ?
C15 N3 C11 C12 178.9(4) . . . . ?
C15 N3 C14 C13 -178.9(4) . . . . ?
C10 N2 C9 C8 -177.8(4) . . . . ?
C10 C11 C12 C13 -179.2(5) . . . . ?
C12 C11 C10 N2 -102.4(6) . . . . ?
C30 O3 C27 C28 -40.4(6) . . . . ?
C30 C29 C28 C27 -1.5(7) . . . . ?
C22 O1 C19 C20 -21.5(11) . . . . ?
C22 O1 C19 C20A 3.2(15) . . . . ?
C22 C21 C20 C19 11.8(15) . . . . ?
C22 C21A C20A C19 2(2) . . . . ?
C23 O2 C26 C25 -4.4(7) . . . . ?
C23 C24 C25 C26 -34.6(7) . . . . ?
C19 O1 C22 C21 29.5(11) . . . . ?
C19 O1 C22 C21A -1.6(16) . . . . ?
C18 N4 C16 C15 -77.0(6) . . . . ?
C26 O2 C23 C24 -18.0(6) . . . . ?
C27 O3 C30 C29 39.1(6) . . . . ?
C17 N4 C16 C15 159.3(5) . . . . ?
