#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:49:55 +0200 (Sun 05 de May de 2024) $
#$Revision: 291675 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/31/7063105.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_7063105
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         'C40 H50 Br1.854 Mg2 N8 O'
_chemical_formula_sum            'C40 H50 Br1.86 Mg2 N8 O'
_chemical_formula_weight         855.73
_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             2024-03-08
_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                 95.9610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4766(4)
_cell_length_b                   13.9573(5)
_cell_length_c                   31.4956(11)
_cell_measurement_reflns_used    9190
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.44
_cell_volume                     4143.3(3)
_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      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_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  0.0919
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            117735
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.533
_diffrn_reflns_theta_min         2.608
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.888
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1067 before and 0.0908 after correction.
The Ratio of minimum to maximum transmission is 0.7230.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8523
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0265P)²+3.3867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6813
_reflns_number_total             8523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00492b2.cif
_cod_data_source_block           4-2
_cod_depositor_comments
'Adding full bibliography for 7063101--7063105.cif.'
_cod_database_code               7063105
_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   0.963
_shelx_estimated_absorpt_t_min   0.928
_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
 C37-C38 \\sim C37-C41
 with sigma of 0.02
 C38-C39 \\sim C41-C01I
 with sigma of 0.02
 C41-C01I \\sim C39-C38
 with sigma of 0.01
 C40-C39 \\sim C40-C01I
 with sigma of 0.02
 C41-C37 \\sim C38-C37
 with sigma of 0.01
 C01I-C40 \\sim C39-C40
 with sigma of 0.01
 C37-C39 \\sim C37-C01I
 with sigma of 0.04
 C38-C40 \\sim C41-C40
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H37A(0.85) H37B(0.85) H37C(0.15) H37D(0.15) C38(0.85) H38A(0.85)
 H38B(0.85) H40A(0.7) H40B(0.7) H40C(0.3) H40D(0.3) C39(0.7) H39A(0.7)
 H39B(0.7) C41(0.15) H41A(0.15) H41B(0.15) C01I(0.3) H01A(0.3) H01B(0.3)
5.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C15(H15A,H15B), C16(H16A,H16B), C33(H33A,H33B), C28(H28A,
 H28B), C10(H10A,H10B), C37(H37A,H37B), C37(H37C,H37D), C38(H38A,H38B),
 C40(H40A,H40B), C40(H40C,H40D), C39(H39A,H39B), C41(H41A,H41B), C01I(H01A,H01B)
5.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C20(H20), C7(H7), C9(H9), C21(H21), C30(H30), C22(H22), C32(H32),
 C5(H5), C2(H2), C25(H25), C14(H14), C31(H31), C23(H23), C3(H3), C12(H12),
 C13(H13), C4(H4)
5.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_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
Br2 Br 0.72127(3) 0.25732(2) 0.63804(2) 0.03230(10) Uani 0.9422(15) 1 d . . . .
.
Br1 Br 0.45672(3) 0.39294(2) 0.56750(2) 0.03224(10) Uani 0.9122(15) 1 d . . . .
.
Mg2 Mg 0.47989(8) 0.20995(5) 0.59057(3) 0.02911(19) Uani 1 1 d . . . . .
Mg1 Mg 0.56444(8) 0.41407(5) 0.64753(2) 0.02960(19) Uani 1 1 d . . . . .
O1 O 0.39049(19) 0.27518(14) 0.65013(6) 0.0426(5) Uani 1 1 d . . . . .
N8 N 0.6015(2) 0.17307(13) 0.53236(6) 0.0297(4) Uani 1 1 d . . . . .
N7 N 0.2660(2) 0.18805(14) 0.46058(6) 0.0321(5) Uani 1 1 d . . . . .
N3 N 0.9186(2) 0.48868(16) 0.73884(7) 0.0378(5) Uani 1 1 d . . . . .
N1 N 0.4165(2) 0.51229(14) 0.66583(6) 0.0309(4) Uani 1 1 d . . . . .
N4 N 0.7299(2) 0.52048(14) 0.63083(6) 0.0312(4) Uani 1 1 d . . . . .
N6 N 0.2674(2) 0.17528(14) 0.55879(6) 0.0314(4) Uani 1 1 d . . . . .
N5 N 0.4542(2) 0.06856(14) 0.61128(6) 0.0298(4) Uani 1 1 d . . . . .
N2 N 0.6157(2) 0.41360(14) 0.71704(6) 0.0308(4) Uani 1 1 d . . . . .
C35 C 0.6947(3) 0.24944(18) 0.51806(9) 0.0375(6) Uani 1 1 d . . . . .
H35A H 0.637014 0.304960 0.508229 0.056 Uiso 1 1 calc R U . . .
H35B H 0.745062 0.225267 0.494604 0.056 Uiso 1 1 calc R U . . .
H35C H 0.763699 0.268513 0.541914 0.056 Uiso 1 1 calc R U . . .
C34 C 0.5020(3) 0.14063(16) 0.49578(7) 0.0300(5) Uani 1 1 d . . . . .
H34A H 0.440019 0.089928 0.505649 0.036 Uiso 1 1 calc R U . . .
H34B H 0.557117 0.112174 0.473907 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4276(2) 0.52433(17) 0.70951(7) 0.0297(5) Uani 1 1 d . . . . .
C29 C 0.1538(3) 0.18572(17) 0.48503(8) 0.0335(5) Uani 1 1 d . . . . .
C11 C 0.8364(3) 0.43654(19) 0.76425(8) 0.0372(6) Uani 1 1 d . . . . .
C15 C 0.9100(3) 0.48247(19) 0.69251(8) 0.0375(6) Uani 1 1 d . . . . .
H15A H 0.877133 0.417615 0.683398 0.045 Uiso 1 1 calc R U . . .
H15B H 1.005761 0.491910 0.683289 0.045 Uiso 1 1 calc R U . . .
C16 C 0.8090(3) 0.55696(17) 0.67069(8) 0.0335(5) Uani 1 1 d . . . . .
H16A H 0.740356 0.576789 0.690666 0.040 Uiso 1 1 calc R U . . .
H16B H 0.864021 0.614259 0.663943 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2344(3) 0.08765(18) 0.56606(8) 0.0325(5) Uani 1 1 d . . . . .
H27 H 0.146687 0.062253 0.553584 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2573(2) 0.62602(16) 0.68459(8) 0.0296(5) Uani 1 1 d . . . . .
C19 C 0.5194(3) -0.00435(16) 0.63507(7) 0.0300(5) Uani 1 1 d . . . . .
C36 C 0.6925(3) 0.09016(17) 0.54628(8) 0.0355(6) Uani 1 1 d . . . . .
H36A H 0.760430 0.109165 0.570401 0.053 Uiso 1 1 calc R U . . .
H36B H 0.744064 0.068794 0.522585 0.053 Uiso 1 1 calc R U . . .
H36C H 0.633192 0.037713 0.555053 0.053 Uiso 1 1 calc R U . . .
C33 C 0.4085(3) 0.22186(17) 0.47518(8) 0.0325(5) Uani 1 1 d . . . . .
H33A H 0.402186 0.273952 0.496238 0.039 Uiso 1 1 calc R U . . .
H33B H 0.453037 0.248381 0.450653 0.039 Uiso 1 1 calc R U . . .
C20 C 0.6496(3) -0.00392(17) 0.66106(7) 0.0327(5) Uani 1 1 d . . . . .
H20 H 0.705908 0.052479 0.664106 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4366(3) -0.09013(17) 0.63086(8) 0.0325(5) Uani 1 1 d . . . . .
C1 C 0.3112(2) 0.57468(16) 0.65046(8) 0.0303(5) Uani 1 1 d . . . . .
C7 C 0.3341(2) 0.59192(17) 0.72250(8) 0.0310(5) Uani 1 1 d . . . . .
H7 H 0.323670 0.611323 0.750916 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3290(3) 0.02871(17) 0.59277(7) 0.0311(5) Uani 1 1 d . . . . .
C28 C 0.1636(3) 0.22820(19) 0.52861(8) 0.0357(6) Uani 1 1 d . . . . .
H28A H 0.068982 0.226403 0.539300 0.043 Uiso 1 1 calc R U . . .
H28B H 0.193062 0.296074 0.527233 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5336(2) 0.47007(17) 0.73526(8) 0.0301(5) Uani 1 1 d . . . . .
H9 H 0.542804 0.475994 0.765472 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6935(3) -0.08674(18) 0.68186(8) 0.0388(6) Uani 1 1 d . . . . .
H21 H 0.780865 -0.087288 0.699615 0.047 Uiso 1 1 calc R U . . .
C30 C 0.0466(3) 0.13437(19) 0.46276(8) 0.0388(6) Uani 1 1 d . . . . .
H30 H -0.043871 0.121168 0.471867 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6110(3) -0.17144(18) 0.67741(9) 0.0430(7) Uani 1 1 d . . . . .
H22 H 0.644671 -0.227819 0.692028 0.052 Uiso 1 1 calc R U . . .
C32 C 0.2301(3) 0.13863(18) 0.42350(8) 0.0362(6) Uani 1 1 d . . . . .
H32 H 0.289216 0.129501 0.401259 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1495(3) 0.69474(17) 0.67522(9) 0.0347(6) Uani 1 1 d . . . . .
H5 H 0.111816 0.728714 0.697618 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2585(3) 0.59331(18) 0.60798(8) 0.0374(6) Uani 1 1 d . . . . .
H2 H 0.293940 0.559721 0.585102 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3140(3) -0.06703(18) 0.60329(8) 0.0348(6) Uani 1 1 d . . . . .
H25 H 0.237423 -0.108373 0.593925 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9998(3) 0.5524(2) 0.76362(9) 0.0485(7) Uani 1 1 d . . . . .
H14 H 1.064867 0.596958 0.753777 0.058 Uiso 1 1 calc R U . . .
C31 C 0.0952(3) 0.10466(18) 0.42381(8) 0.0382(6) Uani 1 1 d . . . . .
H31 H 0.043640 0.067997 0.402013 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7286(3) 0.36625(19) 0.74617(8) 0.0357(6) Uani 1 1 d . . . . .
H10A H 0.685077 0.334506 0.769721 0.043 Uiso 1 1 calc R U . . .
H10B H 0.775490 0.316370 0.730241 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8305(3) 0.4861(2) 0.60096(9) 0.0429(6) Uani 1 1 d . . . . .
H17A H 0.885187 0.431953 0.613826 0.064 Uiso 1 1 calc R U . . .
H17B H 0.895300 0.538120 0.595191 0.064 Uiso 1 1 calc R U . . .
H17C H 0.777303 0.465561 0.574155 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4841(3) -0.17377(18) 0.65253(8) 0.0400(6) Uani 1 1 d . . . . .
H23 H 0.429104 -0.230799 0.649964 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1540(3) 0.66154(18) 0.60032(9) 0.0407(6) Uani 1 1 d . . . . .
H3 H 0.117494 0.674922 0.571696 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6517(3) 0.60310(17) 0.60982(9) 0.0415(6) Uani 1 1 d . . . . .
H18A H 0.597876 0.581616 0.583278 0.062 Uiso 1 1 calc R U . . .
H18B H 0.719421 0.652741 0.603365 0.062 Uiso 1 1 calc R U . . .
H18C H 0.586294 0.629334 0.628988 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8682(3) 0.4681(2) 0.80515(9) 0.0502(7) Uani 1 1 d . . . . .
H12 H 0.827774 0.445106 0.829565 0.060 Uiso 1 1 calc R U . . .
C13 C 0.9716(3) 0.5411(3) 0.80490(10) 0.0566(8) Uani 1 1 d . . . . .
H13 H 1.013547 0.575634 0.828959 0.068 Uiso 1 1 calc R U . . .
C4 C 0.0999(3) 0.71199(18) 0.63377(9) 0.0393(6) Uani 1 1 d . . . . .
H4 H 0.027856 0.758654 0.627368 0.047 Uiso 1 1 calc R U . . .
C37 C 0.2407(3) 0.3045(2) 0.64579(10) 0.0485(7) Uani 1 1 d D . . . .
H37A H 0.182274 0.258894 0.627434 0.058 Uiso 0.85 1 calc R U P A 1
H37B H 0.229780 0.369247 0.633033 0.058 Uiso 0.85 1 calc R U P A 1
H37C H 0.231400 0.371179 0.655857 0.058 Uiso 0.15 1 calc R U P B 2
H37D H 0.200097 0.300655 0.615589 0.058 Uiso 0.15 1 calc R U P B 2
C38 C 0.1976(4) 0.3044(3) 0.68949(12) 0.0582(10) Uani 0.85 1 d D . P C 1
H38A H 0.195590 0.370604 0.700733 0.070 Uiso 0.85 1 calc R U P C 1
H38B H 0.101973 0.275969 0.689741 0.070 Uiso 0.85 1 calc R U P C 1
C40 C 0.4090(4) 0.2148(2) 0.68843(9) 0.0564(8) Uani 1 1 d D . . . .
H40A H 0.394180 0.146414 0.680812 0.068 Uiso 0.7 1 calc R U P D 1
H40B H 0.505527 0.222546 0.703345 0.068 Uiso 0.7 1 calc R U P D 1
H40C H 0.458640 0.154895 0.682010 0.068 Uiso 0.3 1 calc R U P E 2
H40D H 0.467962 0.248863 0.711445 0.068 Uiso 0.3 1 calc R U P E 2
C39 C 0.3028(5) 0.2472(4) 0.71520(15) 0.0581(12) Uani 0.7 1 d D U P C 1
H39A H 0.348264 0.286155 0.739103 0.070 Uiso 0.7 1 calc R U P C 1
H39B H 0.256514 0.191395 0.727321 0.070 Uiso 0.7 1 calc R U P C 1
C41 C 0.1682(13) 0.2388(12) 0.6719(6) 0.050(5) Uani 0.15 1 d D . P C 2
H41A H 0.116177 0.189876 0.653637 0.060 Uiso 0.15 1 calc R U P C 2
H41B H 0.099242 0.273999 0.687544 0.060 Uiso 0.15 1 calc R U P C 2
C01I C 0.2761(8) 0.1925(8) 0.7022(3) 0.051(3) Uani 0.3 1 d D . P C 2
H01A H 0.270137 0.217043 0.731451 0.061 Uiso 0.3 1 calc R U P C 2
H01B H 0.261510 0.122223 0.702291 0.061 Uiso 0.3 1 calc R U P C 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
Mg1 Br2 Mg2 79.20(2) . . ?
Mg1 Br1 Mg2 80.41(2) . . ?
Br1 Mg2 Br2 87.53(2) . . ?
O1 Mg2 Br2 79.33(5) . . ?
O1 Mg2 Br1 79.48(5) . . ?
N8 Mg2 Br2 91.74(6) . . ?
N8 Mg2 Br1 91.77(5) . . ?
N8 Mg2 O1 167.68(8) . . ?
N6 Mg2 Br2 172.66(6) . . ?
N6 Mg2 Br1 92.36(6) . . ?
N6 Mg2 O1 93.44(7) . . ?
N6 Mg2 N8 95.60(8) . . ?
N5 Mg2 Br2 100.26(6) . . ?
N5 Mg2 Br1 168.13(7) . . ?
N5 Mg2 O1 93.08(8) . . ?
N5 Mg2 N8 96.88(8) . . ?
N5 Mg2 N6 78.76(8) . . ?
Br1 Mg1 Br2 88.06(2) . . ?
O1 Mg1 Br2 75.57(4) . . ?
O1 Mg1 Br1 76.01(5) . . ?
N1 Mg1 Br2 164.76(7) . . ?
N1 Mg1 Br1 97.65(6) . . ?
N1 Mg1 O1 92.03(7) . . ?
N1 Mg1 N4 97.76(8) . . ?
N1 Mg1 N2 79.13(8) . . ?
N4 Mg1 Br2 95.98(6) . . ?
N4 Mg1 Br1 93.45(6) . . ?
N4 Mg1 O1 166.52(7) . . ?
N2 Mg1 Br2 92.36(6) . . ?
N2 Mg1 Br1 167.97(6) . . ?
N2 Mg1 O1 92.44(7) . . ?
N2 Mg1 N4 98.47(8) . . ?
Mg2 O1 Mg1 88.91(6) . . ?
C37 O1 Mg2 117.64(16) . . ?
C37 O1 Mg1 113.97(16) . . ?
C40 O1 Mg2 114.60(16) . . ?
C40 O1 Mg1 116.14(18) . . ?
C40 O1 C37 105.6(2) . . ?
C35 N8 Mg2 116.12(15) . . ?
C34 N8 Mg2 110.73(14) . . ?
C34 N8 C35 109.54(19) . . ?
C34 N8 C36 107.17(18) . . ?
C36 N8 Mg2 105.12(14) . . ?
C36 N8 C35 107.68(19) . . ?
C29 N7 C33 125.1(2) . . ?
C32 N7 C29 109.1(2) . . ?
C32 N7 C33 124.9(2) . . ?
C11 N3 C15 125.0(2) . . ?
C14 N3 C11 109.3(2) . . ?
C14 N3 C15 125.5(2) . . ?
C8 N1 Mg1 111.86(15) . . ?
C1 N1 Mg1 143.52(16) . . ?
C1 N1 C8 104.57(19) . . ?
C16 N4 Mg1 109.26(14) . . ?
C16 N4 C17 110.2(2) . . ?
C16 N4 C18 107.14(18) . . ?
C17 N4 Mg1 116.16(15) . . ?
C17 N4 C18 106.9(2) . . ?
C18 N4 Mg1 106.67(15) . . ?
C27 N6 Mg2 110.75(16) . . ?
C27 N6 C28 115.3(2) . . ?
C28 N6 Mg2 133.71(16) . . ?
C19 N5 Mg2 143.73(16) . . ?
C19 N5 C26 104.47(19) . . ?
C26 N5 Mg2 111.65(15) . . ?
C9 N2 Mg1 111.28(16) . . ?
C9 N2 C10 115.3(2) . . ?
C10 N2 Mg1 133.36(16) . . ?
N8 C35 H35A 109.5 . . ?
N8 C35 H35B 109.5 . . ?
N8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C34 H34A 108.9 . . ?
N8 C34 H34B 108.9 . . ?
N8 C34 C33 113.22(19) . . ?
H34A C34 H34B 107.7 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
N1 C8 C7 113.1(2) . . ?
N1 C8 C9 118.3(2) . . ?
C7 C8 C9 128.5(2) . . ?
N7 C29 C28 121.9(2) . . ?
C30 C29 N7 107.4(2) . . ?
C30 C29 C28 130.5(2) . . ?
N3 C11 C10 122.2(2) . . ?
C12 C11 N3 107.1(2) . . ?
C12 C11 C10 130.6(2) . . ?
N3 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
N3 C15 C16 112.2(2) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
N4 C16 C15 112.6(2) . . ?
N4 C16 H16A 109.1 . . ?
N4 C16 H16B 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N6 C27 H27 119.9 . . ?
N6 C27 C26 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C7 C6 C1 105.9(2) . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 134.7(2) . . ?
N5 C19 C20 129.2(2) . . ?
N5 C19 C24 111.0(2) . . ?
C20 C19 C24 119.8(2) . . ?
N8 C36 H36A 109.5 . . ?
N8 C36 H36B 109.5 . . ?
N8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C33 C34 111.58(19) . . ?
N7 C33 H33A 109.3 . . ?
N7 C33 H33B 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 H20 120.7 . . ?
C25 C24 C19 105.9(2) . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 C25 133.6(2) . . ?
N1 C1 C6 110.8(2) . . ?
N1 C1 C2 128.8(2) . . ?
C2 C1 C6 120.3(2) . . ?
C8 C7 C6 105.6(2) . . ?
C8 C7 H7 127.2 . . ?
C6 C7 H7 127.2 . . ?
N5 C26 C27 118.5(2) . . ?
N5 C26 C25 113.0(2) . . ?
C25 C26 C27 128.5(2) . . ?
N6 C28 H28A 109.4 . . ?
N6 C28 H28B 109.4 . . ?
C29 C28 N6 111.4(2) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N2 C9 C8 119.4(2) . . ?
N2 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(3) . . ?
C22 C21 H21 119.3 . . ?
C29 C30 H30 126.1 . . ?
C29 C30 C31 107.8(2) . . ?
C31 C30 H30 126.1 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
N7 C32 H32 125.7 . . ?
C31 C32 N7 108.6(2) . . ?
C31 C32 H32 125.7 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5 120.3 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 H2 120.9 . . ?
C24 C25 H25 127.2 . . ?
C26 C25 C24 105.6(2) . . ?
C26 C25 H25 127.2 . . ?
N3 C14 H14 125.8 . . ?
C13 C14 N3 108.3(3) . . ?
C13 C14 H14 125.8 . . ?
C30 C31 H31 126.5 . . ?
C32 C31 C30 107.1(2) . . ?
C32 C31 H31 126.5 . . ?
N2 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C11 C10 N2 111.4(2) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
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 . . ?
C24 C23 H23 120.7 . . ?
C22 C23 C24 118.5(2) . . ?
C22 C23 H23 120.7 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
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 . . ?
C11 C12 H12 125.9 . . ?
C11 C12 C13 108.2(3) . . ?
C13 C12 H12 125.9 . . ?
C14 C13 C12 107.1(3) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
O1 C37 H37A 110.6 . . ?
O1 C37 H37B 110.6 . . ?
O1 C37 H37C 110.5 . . ?
O1 C37 H37D 110.5 . . ?
O1 C37 C38 105.8(2) . . ?
H37A C37 H37B 108.7 . . ?
H37C C37 H37D 108.7 . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
C41 C37 O1 106.3(6) . . ?
C41 C37 H37C 110.5 . . ?
C41 C37 H37D 110.5 . . ?
C37 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C39 C38 C37 106.2(3) . . ?
C39 C38 H38A 110.5 . . ?
C39 C38 H38B 110.5 . . ?
O1 C40 H40A 110.6 . . ?
O1 C40 H40B 110.6 . . ?
O1 C40 H40C 109.6 . . ?
O1 C40 H40D 109.6 . . ?
H40A C40 H40B 108.8 . . ?
H40C C40 H40D 108.1 . . ?
C39 C40 O1 105.5(3) . . ?
C39 C40 H40A 110.6 . . ?
C39 C40 H40B 110.6 . . ?
C01I C40 O1 110.2(4) . . ?
C01I C40 H40C 109.6 . . ?
C01I C40 H40D 109.6 . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
C40 C39 C38 108.9(3) . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C37 C41 H41A 110.1 . . ?
C37 C41 H41B 110.1 . . ?
C37 C41 C01I 107.9(8) . . ?
H41A C41 H41B 108.4 . . ?
C01I C41 H41A 110.1 . . ?
C01I C41 H41B 110.1 . . ?
C40 C01I C41 106.6(7) . . ?
C40 C01I H01A 110.4 . . ?
C40 C01I H01B 110.4 . . ?
C41 C01I H01A 110.4 . . ?
C41 C01I H01B 110.4 . . ?
H01A C01I H01B 108.6 . . ?
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
Br2 Mg2 2.6823(8) . ?
Br2 Mg1 2.6791(8) . ?
Br1 Mg2 2.6582(8) . ?
Br1 Mg1 2.6359(8) . ?
Mg2 O1 2.3227(19) . ?
Mg2 N8 2.322(2) . ?
Mg2 N6 2.207(2) . ?
Mg2 N5 2.100(2) . ?
Mg1 O1 2.552(2) . ?
Mg1 N1 2.085(2) . ?
Mg1 N4 2.261(2) . ?
Mg1 N2 2.193(2) . ?
O1 C37 1.470(3) . ?
O1 C40 1.468(3) . ?
N8 C35 1.484(3) . ?
N8 C34 1.482(3) . ?
N8 C36 1.482(3) . ?
N7 C29 1.377(3) . ?
N7 C33 1.459(3) . ?
N7 C32 1.368(3) . ?
N3 C11 1.381(3) . ?
N3 C15 1.455(3) . ?
N3 C14 1.367(4) . ?
N1 C8 1.379(3) . ?
N1 C1 1.374(3) . ?
N4 C16 1.483(3) . ?
N4 C17 1.487(3) . ?
N4 C18 1.488(3) . ?
N6 C27 1.289(3) . ?
N6 C28 1.491(3) . ?
N5 C19 1.372(3) . ?
N5 C26 1.383(3) . ?
N2 C9 1.284(3) . ?
N2 C10 1.490(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.540(3) . ?
C8 C7 1.385(3) . ?
C8 C9 1.440(3) . ?
C29 C28 1.489(3) . ?
C29 C30 1.374(4) . ?
C11 C10 1.486(4) . ?
C11 C12 1.365(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.528(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C26 1.426(3) . ?
C6 C1 1.429(3) . ?
C6 C7 1.415(3) . ?
C6 C5 1.410(3) . ?
C19 C20 1.408(3) . ?
C19 C24 1.430(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.372(3) . ?
C24 C25 1.414(4) . ?
C24 C23 1.402(3) . ?
C1 C2 1.403(3) . ?
C7 H7 0.9500 . ?
C26 C25 1.388(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C9 H9 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.416(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.417(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.364(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.362(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(4) . ?
C25 H25 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.363(4) . ?
C31 H31 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.408(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.413(4) . ?
C13 H13 0.9500 . ?
C4 H4 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C38 1.476(4) . ?
C37 C41 1.451(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.456(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C39 1.451(5) . ?
C40 C01I 1.409(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C01I 1.474(10) . ?
C01I H01A 0.9900 . ?
C01I H01B 0.9900 . ?
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
Mg2 O1 C37 C38 157.3(2) . . . . ?
Mg2 O1 C37 C41 111.6(9) . . . . ?
Mg2 O1 C40 C39 -158.2(3) . . . . ?
Mg2 O1 C40 C01I -120.3(6) . . . . ?
Mg2 N8 C34 C33 70.9(2) . . . . ?
Mg2 N6 C27 C26 1.9(3) . . . . ?
Mg2 N6 C28 C29 109.1(2) . . . . ?
Mg2 N5 C19 C20 6.0(4) . . . . ?
Mg2 N5 C19 C24 -173.6(2) . . . . ?
Mg2 N5 C26 C27 -4.3(3) . . . . ?
Mg2 N5 C26 C25 175.41(17) . . . . ?
Mg1 O1 C37 C38 -100.7(3) . . . . ?
Mg1 O1 C37 C41 -146.3(9) . . . . ?
Mg1 O1 C40 C39 100.2(3) . . . . ?
Mg1 O1 C40 C01I 138.1(6) . . . . ?
Mg1 N1 C8 C7 177.71(16) . . . . ?
Mg1 N1 C8 C9 -0.3(3) . . . . ?
Mg1 N1 C1 C6 -176.4(2) . . . . ?
Mg1 N1 C1 C2 1.8(5) . . . . ?
Mg1 N4 C16 C15 72.6(2) . . . . ?
Mg1 N2 C9 C8 -1.2(3) . . . . ?
Mg1 N2 C10 C11 107.4(2) . . . . ?
O1 C37 C38 C39 -18.0(4) . . . . ?
O1 C37 C41 C01I 18.5(16) . . . . ?
O1 C40 C39 C38 16.1(5) . . . . ?
O1 C40 C01I C41 0.5(13) . . . . ?
N8 C34 C33 N7 -144.1(2) . . . . ?
N7 C29 C28 N6 -66.0(3) . . . . ?
N7 C29 C30 C31 0.1(3) . . . . ?
N7 C32 C31 C30 -0.1(3) . . . . ?
N3 C11 C10 N2 -61.8(3) . . . . ?
N3 C11 C12 C13 0.1(3) . . . . ?
N3 C15 C16 N4 -144.3(2) . . . . ?
N3 C14 C13 C12 -0.5(4) . . . . ?
N1 C8 C7 C6 -0.1(3) . . . . ?
N1 C8 C9 N2 1.0(3) . . . . ?
N1 C1 C2 C3 -178.3(2) . . . . ?
N6 C27 C26 N5 1.6(3) . . . . ?
N6 C27 C26 C25 -178.1(2) . . . . ?
N5 C19 C20 C21 -179.8(2) . . . . ?
N5 C19 C24 C25 -0.6(3) . . . . ?
N5 C19 C24 C23 179.9(2) . . . . ?
N5 C26 C25 C24 0.8(3) . . . . ?
C35 N8 C34 C33 -58.4(2) . . . . ?
C8 N1 C1 C6 0.4(3) . . . . ?
C8 N1 C1 C2 178.5(2) . . . . ?
C29 N7 C33 C34 88.5(3) . . . . ?
C29 N7 C32 C31 0.2(3) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C11 N3 C15 C16 92.8(3) . . . . ?
C11 N3 C14 C13 0.6(3) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C15 N3 C11 C10 0.6(4) . . . . ?
C15 N3 C11 C12 -175.2(2) . . . . ?
C15 N3 C14 C13 175.4(3) . . . . ?
C27 N6 C28 C29 -64.5(3) . . . . ?
C27 C26 C25 C24 -179.5(2) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C6 C5 C4 C3 0.6(4) . . . . ?
C19 N5 C26 C27 179.1(2) . . . . ?
C19 N5 C26 C25 -1.2(3) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C19 C24 C25 C26 -0.1(3) . . . . ?
C19 C24 C23 C22 -0.4(4) . . . . ?
C36 N8 C34 C33 -174.96(19) . . . . ?
C33 N7 C29 C28 6.7(4) . . . . ?
C33 N7 C29 C30 -169.6(2) . . . . ?
C33 N7 C32 C31 169.7(2) . . . . ?
C20 C19 C24 C25 179.7(2) . . . . ?
C20 C19 C24 C23 0.2(4) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C24 C19 C20 C21 -0.2(4) . . . . ?
C1 N1 C8 C7 -0.2(3) . . . . ?
C1 N1 C8 C9 -178.2(2) . . . . ?
C1 C6 C7 C8 0.3(3) . . . . ?
C1 C6 C5 C4 -0.9(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C7 C8 C9 N2 -176.6(2) . . . . ?
C7 C6 C1 N1 -0.4(3) . . . . ?
C7 C6 C1 C2 -178.8(2) . . . . ?
C7 C6 C5 C4 178.5(3) . . . . ?
C26 N5 C19 C20 -179.3(2) . . . . ?
C26 N5 C19 C24 1.1(3) . . . . ?
C28 N6 C27 C26 176.9(2) . . . . ?
C28 C29 C30 C31 -175.8(2) . . . . ?
C9 N2 C10 C11 -68.6(3) . . . . ?
C9 C8 C7 C6 177.7(2) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C30 C29 C28 N6 109.3(3) . . . . ?
C32 N7 C29 C28 176.1(2) . . . . ?
C32 N7 C29 C30 -0.2(3) . . . . ?
C32 N7 C33 C34 -79.4(3) . . . . ?
C5 C6 C1 N1 179.1(2) . . . . ?
C5 C6 C1 C2 0.8(3) . . . . ?
C5 C6 C7 C8 -179.2(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C25 C24 C23 C22 -179.8(3) . . . . ?
C14 N3 C11 C10 175.4(2) . . . . ?
C14 N3 C11 C12 -0.4(3) . . . . ?
C14 N3 C15 C16 -81.2(3) . . . . ?
C10 N2 C9 C8 175.7(2) . . . . ?
C10 C11 C12 C13 -175.2(3) . . . . ?
C17 N4 C16 C15 -56.2(3) . . . . ?
C23 C24 C25 C26 179.3(3) . . . . ?
C18 N4 C16 C15 -172.2(2) . . . . ?
C12 C11 C10 N2 112.9(3) . . . . ?
C37 O1 C40 C39 -27.1(4) . . . . ?
C37 O1 C40 C01I 10.7(6) . . . . ?
C37 C38 C39 C40 1.1(5) . . . . ?
C37 C41 C01I C40 -11.9(17) . . . . ?
C40 O1 C37 C38 28.0(3) . . . . ?
C40 O1 C37 C41 -17.7(10) . . . . ?
