#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:00:14 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289515 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714642.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_7714642
loop_
_publ_author_name
'Chen, Ming-Tsz'
'Wu, Pei-Zheng'
'Liao, Chi-Chung'
'Hung, Kai-Wei'
'Shen, Pin-Chi'
_publ_section_title
;
 Grignard reagents as deprotonation agents for oxazoline-amido-phenolate
 ligands: structural and catalytic implications with the role of halogen
 ions.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              738
_journal_page_last               745
_journal_paper_doi               10.1039/d3dt03733a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C42 H50 Br2 Mg2 N4 O6'
_chemical_formula_sum            'C42 H50 Br2 Mg2 N4 O6'
_chemical_formula_weight         915.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-23 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                102.251(2)
_cell_angle_beta                 95.511(2)
_cell_angle_gamma                104.691(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9392(5)
_cell_length_b                   13.5508(7)
_cell_length_c                   17.0101(9)
_cell_measurement_reflns_used    43734
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.874
_cell_measurement_theta_min      3.2065
_cell_volume                     2138.24(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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  0.0371
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43734
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.894
_diffrn_reflns_theta_min         3.141
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       Paralleliped
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         10134
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0402
_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)+(0.0621P)²+2.0099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8128
_reflns_number_total             10134
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03733a2.cif
_cod_data_source_block           mt85_0m
_cod_depositor_comments
'Adding full bibliography for 7714640--7714642.cif.'
_cod_database_code               7714642
_shelx_shelxl_version_number     2014/7
_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_min   0.415
_shelx_estimated_absorpt_t_max   0.682
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.41266(3) 1.10318(2) 0.20750(2) 0.03008(8) Uani 1 1 d . . . . .
Mg1 Mg 0.53543(8) 1.03369(6) 0.09512(5) 0.01831(16) Uani 1 1 d . . . . .
O1 O 0.52910(18) 0.91268(13) -0.00209(10) 0.0213(3) Uani 1 1 d . . . . .
O2 O 0.9624(2) 1.12145(18) 0.21504(12) 0.0368(5) Uani 1 1 d . . . . .
N1 N 0.5626(2) 0.90643(16) 0.15461(12) 0.0193(4) Uani 1 1 d . . . . .
H1A H 0.4814 0.8650 0.1543 0.023 Uiso 1 1 d R U . . .
N2 N 0.7562(2) 1.09486(17) 0.13485(13) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.6051(3) 0.84959(18) 0.01660(14) 0.0207(5) Uani 1 1 d . . . . .
C2 C 0.6305(2) 0.84508(19) 0.09839(14) 0.0209(5) Uani 1 1 d . . . . .
C3 C 0.7112(3) 0.7840(2) 0.12209(16) 0.0273(5) Uani 1 1 d . . . . .
H3A H 0.7263 0.7818 0.1776 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7699(3) 0.7262(2) 0.06561(18) 0.0330(6) Uani 1 1 d . . . . .
H4A H 0.8266 0.6850 0.0821 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7455(3) 0.7287(2) -0.01553(17) 0.0320(6) Uani 1 1 d . . . . .
H5A H 0.7850 0.6885 -0.0548 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6636(3) 0.7893(2) -0.03979(16) 0.0279(5) Uani 1 1 d . . . . .
H6A H 0.6473 0.7898 -0.0957 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6355(2) 0.94213(19) 0.23718(14) 0.0201(5) Uani 1 1 d . . . . .
C8 C 0.7617(2) 1.0234(2) 0.25741(14) 0.0217(5) Uani 1 1 d . . . . .
C9 C 0.8340(3) 1.0535(2) 0.33737(15) 0.0251(5) Uani 1 1 d . . . . .
H9A H 0.9214 1.1070 0.3511 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7801(3) 1.0065(2) 0.39631(16) 0.0281(5) Uani 1 1 d . . . . .
H10A H 0.8299 1.0277 0.4504 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6528(3) 0.9284(2) 0.37647(16) 0.0281(5) Uani 1 1 d . . . . .
H11A H 0.6143 0.8972 0.4173 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5815(3) 0.8955(2) 0.29670(15) 0.0252(5) Uani 1 1 d . . . . .
H12A H 0.4953 0.8408 0.2831 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8218(2) 1.0796(2) 0.19798(15) 0.0235(5) Uani 1 1 d . . . . .
C14 C 1.0006(3) 1.1796(3) 0.1541(2) 0.0417(7) Uani 1 1 d . . . . .
H14A H 1.0708 1.1540 0.1243 0.050 Uiso 1 1 calc R U . . .
H14B H 1.0408 1.2557 0.1799 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8632(3) 1.1596(2) 0.09638(17) 0.0352(7) Uani 1 1 d . . . . .
C16 C 0.8286(5) 1.2624(3) 0.0962(3) 0.0754(15) Uani 1 1 d . . . . .
H16A H 0.9006 1.3068 0.0733 0.113 Uiso 1 1 calc R U . . .
H16B H 0.8265 1.2989 0.1521 0.113 Uiso 1 1 calc R U . . .
H16C H 0.7363 1.2477 0.0630 0.113 Uiso 1 1 calc R U . . .
C17 C 0.8639(5) 1.0964(4) 0.0115(2) 0.0867(19) Uani 1 1 d . . . . .
H17A H 0.9420 1.1341 -0.0116 0.130 Uiso 1 1 calc R U . . .
H17B H 0.7746 1.0866 -0.0232 0.130 Uiso 1 1 calc R U . . .
H17C H 0.8757 1.0275 0.0145 0.130 Uiso 1 1 calc R U . . .
Br2 Br 0.93612(4) 0.51045(2) 0.71578(2) 0.04015(10) Uani 1 1 d . . . . .
Mg2 Mg 0.94512(8) 0.44563(6) 0.56720(5) 0.01973(17) Uani 1 1 d . . . . .
O3 O 1.08229(18) 0.44169(13) 0.48593(10) 0.0215(3) Uani 1 1 d . . . . .
O4 O 0.62275(18) 0.15214(14) 0.49825(12) 0.0280(4) Uani 1 1 d . . . . .
N3 N 1.0463(2) 0.32771(16) 0.59794(12) 0.0208(4) Uani 1 1 d . . . . .
H2A H 1.1116 0.3604 0.6328 0.025 Uiso 1 1 d R U . . .
N4 N 0.7751(2) 0.31109(16) 0.51132(13) 0.0222(4) Uani 1 1 d . . . . .
C18 C 1.1193(2) 0.35147(18) 0.46922(15) 0.0202(5) Uani 1 1 d . . . . .
C19 C 1.0998(2) 0.28700(19) 0.52428(15) 0.0203(5) Uani 1 1 d . . . . .
C20 C 1.1333(3) 0.1924(2) 0.50957(16) 0.0247(5) Uani 1 1 d . . . . .
H20A H 1.1197 0.1498 0.5475 0.030 Uiso 1 1 calc R U . . .
C21 C 1.1867(3) 0.1598(2) 0.43921(17) 0.0275(5) Uani 1 1 d . . . . .
H21A H 1.2087 0.0944 0.4285 0.033 Uiso 1 1 calc R U . . .
C22 C 1.2079(3) 0.2225(2) 0.38498(16) 0.0265(5) Uani 1 1 d . . . . .
H22A H 1.2452 0.2003 0.3371 0.032 Uiso 1 1 calc R U . . .
C23 C 1.1752(3) 0.3182(2) 0.39939(16) 0.0248(5) Uani 1 1 d . . . . .
H23A H 1.1911 0.3609 0.3617 0.030 Uiso 1 1 calc R U . . .
C24 C 0.9659(3) 0.2474(2) 0.63170(15) 0.0236(5) Uani 1 1 d . . . . .
C25 C 0.8239(3) 0.19669(19) 0.60052(15) 0.0229(5) Uani 1 1 d . . . . .
C26 C 0.7520(3) 0.1149(2) 0.63227(17) 0.0290(6) Uani 1 1 d . . . . .
H26A H 0.6559 0.0795 0.6107 0.035 Uiso 1 1 calc R U . . .
C27 C 0.8188(3) 0.0846(2) 0.69473(18) 0.0344(6) Uani 1 1 d . . . . .
H27A H 0.7688 0.0290 0.7158 0.041 Uiso 1 1 calc R U . . .
C28 C 0.9586(4) 0.1362(2) 0.72594(18) 0.0377(7) Uani 1 1 d . . . . .
H28A H 1.0050 0.1162 0.7689 0.045 Uiso 1 1 calc R U . . .
C29 C 1.0311(3) 0.2165(2) 0.69485(17) 0.0318(6) Uani 1 1 d . . . . .
H29A H 1.1272 0.2513 0.7168 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7443(3) 0.22597(19) 0.53558(15) 0.0222(5) Uani 1 1 d . . . . .
C31 C 0.5720(3) 0.1880(2) 0.42963(18) 0.0319(6) Uani 1 1 d . . . . .
H31A H 0.4702 0.1823 0.4270 0.038 Uiso 1 1 calc R U . . .
H31B H 0.5872 0.1461 0.3778 0.038 Uiso 1 1 calc R U . . .
C32 C 0.6590(3) 0.3038(2) 0.44558(17) 0.0273(5) Uani 1 1 d . . . . .
C33 C 0.7181(3) 0.3269(3) 0.37028(19) 0.0422(8) Uani 1 1 d . . . . .
H33A H 0.6407 0.3087 0.3247 0.063 Uiso 1 1 calc R U . . .
H33B H 0.7834 0.2849 0.3563 0.063 Uiso 1 1 calc R U . . .
H33C H 0.7682 0.4018 0.3812 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5770(3) 0.3794(3) 0.4790(2) 0.0458(8) Uani 1 1 d . . . . .
H34A H 0.4988 0.3743 0.4371 0.069 Uiso 1 1 calc R U . . .
H34B H 0.6395 0.4515 0.4944 0.069 Uiso 1 1 calc R U . . .
H34C H 0.5397 0.3613 0.5269 0.069 Uiso 1 1 calc R U . . .
O5 O 0.3265(3) 0.7211(2) 0.1258(2) 0.0705(9) Uani 1 1 d . . . . .
C35 C 0.1884(4) 0.7019(3) 0.1487(3) 0.0648(12) Uani 1 1 d . . . . .
H35A H 0.1466 0.7593 0.1422 0.078 Uiso 1 1 calc R U . . .
H35B H 0.1931 0.6974 0.2061 0.078 Uiso 1 1 calc R U . . .
C36 C 0.1034(4) 0.6008(3) 0.0936(2) 0.0528(9) Uani 1 1 d . . . . .
H36A H 0.0311 0.5624 0.1209 0.063 Uiso 1 1 calc R U . . .
H36B H 0.0565 0.6119 0.0435 0.063 Uiso 1 1 calc R U . . .
C37 C 0.2077(5) 0.5441(3) 0.0752(4) 0.0879(18) Uani 1 1 d . . . . .
H37A H 0.1781 0.4946 0.0207 0.105 Uiso 1 1 calc R U . . .
H37B H 0.2199 0.5037 0.1162 0.105 Uiso 1 1 calc R U . . .
C38 C 0.3433(5) 0.6271(3) 0.0775(3) 0.0699(12) Uani 1 1 d . . . . .
H38A H 0.4252 0.6091 0.1025 0.084 Uiso 1 1 calc R U . . .
H38B H 0.3570 0.6344 0.0219 0.084 Uiso 1 1 calc R U . . .
O6 O 0.6914(3) 0.5730(3) 0.28488(17) 0.0697(9) Uani 1 1 d . . . . .
C39 C 0.6812(6) 0.5106(5) 0.2083(3) 0.0876(17) Uani 1 1 d D . . . .
H39A H 0.7688 0.4886 0.2071 0.105 Uiso 1 1 calc R U . . .
H39B H 0.6824 0.5564 0.1699 0.105 Uiso 1 1 calc R U . . .
C40 C 0.5594(9) 0.4119(7) 0.1726(7) 0.237(7) Uani 1 1 d D . . . .
H40A H 0.5180 0.4066 0.1160 0.284 Uiso 1 1 calc R U . . .
H40B H 0.5828 0.3462 0.1768 0.284 Uiso 1 1 calc R U . . .
C41 C 0.4757(6) 0.4457(4) 0.2328(4) 0.0932(19) Uani 1 1 d D . . . .
H41A H 0.4481 0.3895 0.2619 0.112 Uiso 1 1 calc R U . . .
H41B H 0.3881 0.4513 0.2034 0.112 Uiso 1 1 calc R U . . .
C42 C 0.5483(8) 0.5577(9) 0.3017(4) 0.151(4) Uani 1 1 d . . . . .
H42A H 0.5086 0.6148 0.2917 0.181 Uiso 1 1 calc R U . . .
H42B H 0.5406 0.5502 0.3579 0.181 Uiso 1 1 calc R U . . .
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 O1 78.67(8) 2_675 . ?
O1 Mg1 N2 112.12(8) 2_675 . ?
O1 Mg1 N2 100.73(8) . . ?
O1 Mg1 N1 153.58(8) 2_675 . ?
O1 Mg1 N1 77.16(7) . . ?
N2 Mg1 N1 82.89(8) . . ?
O1 Mg1 Br1 104.19(6) 2_675 . ?
O1 Mg1 Br1 146.84(6) . . ?
N2 Mg1 Br1 108.22(7) . . ?
N1 Mg1 Br1 90.51(6) . . ?
O1 Mg1 C1 103.08(7) 2_675 . ?
O1 Mg1 C1 25.73(7) . . ?
N2 Mg1 C1 84.12(8) . . ?
N1 Mg1 C1 55.32(7) . . ?
Br1 Mg1 C1 142.69(6) . . ?
O1 Mg1 Mg1 40.00(5) 2_675 2_675 ?
O1 Mg1 Mg1 38.67(5) . 2_675 ?
N2 Mg1 Mg1 111.23(7) . 2_675 ?
N1 Mg1 Mg1 115.16(6) . 2_675 ?
Br1 Mg1 Mg1 134.83(4) . 2_675 ?
C1 Mg1 Mg1 63.49(5) . 2_675 ?
C1 O1 Mg1 141.38(16) . 2_675 ?
C1 O1 Mg1 112.71(14) . . ?
Mg1 O1 Mg1 101.33(8) 2_675 . ?
C13 O2 C14 106.3(2) . . ?
C7 N1 C2 114.29(18) . . ?
C7 N1 Mg1 115.21(15) . . ?
C2 N1 Mg1 103.96(14) . . ?
C7 N1 H1A 108.2 . . ?
C2 N1 H1A 105.6 . . ?
Mg1 N1 H1A 109.2 . . ?
C13 N2 C15 107.5(2) . . ?
C13 N2 Mg1 124.26(17) . . ?
C15 N2 Mg1 128.23(17) . . ?
O1 C1 C6 124.1(2) . . ?
O1 C1 C2 118.5(2) . . ?
C6 C1 C2 117.4(2) . . ?
O1 C1 Mg1 41.57(10) . . ?
C6 C1 Mg1 156.11(18) . . ?
C2 C1 Mg1 79.92(14) . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 N1 123.2(2) . . ?
C1 C2 N1 115.4(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 H6A 119.5 . . ?
C1 C6 H6A 119.5 . . ?
C12 C7 C8 119.8(2) . . ?
C12 C7 N1 120.0(2) . . ?
C8 C7 N1 120.2(2) . . ?
C7 C8 C9 119.1(2) . . ?
C7 C8 C13 122.7(2) . . ?
C9 C8 C13 118.2(2) . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C7 C12 C11 120.3(2) . . ?
C7 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
N2 C13 O2 117.8(2) . . ?
N2 C13 C8 127.9(2) . . ?
O2 C13 C8 114.2(2) . . ?
O2 C14 C15 105.3(2) . . ?
O2 C14 H14A 110.7 . . ?
C15 C14 H14A 110.7 . . ?
O2 C14 H14B 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
N2 C15 C17 108.7(2) . . ?
N2 C15 C16 108.8(3) . . ?
C17 C15 C16 112.8(4) . . ?
N2 C15 C14 102.9(2) . . ?
C17 C15 C14 112.6(3) . . ?
C16 C15 C14 110.5(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 Mg2 O3 78.85(8) 2_766 . ?
O3 Mg2 N4 105.82(8) 2_766 . ?
O3 Mg2 N4 102.48(8) . . ?
O3 Mg2 N3 156.91(8) 2_766 . ?
O3 Mg2 N3 78.45(8) . . ?
N4 Mg2 N3 83.21(8) . . ?
O3 Mg2 Br2 106.42(6) 2_766 . ?
O3 Mg2 Br2 141.94(6) . . ?
N4 Mg2 Br2 111.65(7) . . ?
N3 Mg2 Br2 89.10(6) . . ?
O3 Mg2 C18 102.88(8) 2_766 . ?
O3 Mg2 C18 25.48(7) . . ?
N4 Mg2 C18 87.87(8) . . ?
N3 Mg2 C18 55.51(7) . . ?
Br2 Mg2 C18 138.06(6) . . ?
O3 Mg2 Mg2 39.91(5) 2_766 2_766 ?
O3 Mg2 Mg2 38.94(5) . 2_766 ?
N4 Mg2 Mg2 108.42(7) . 2_766 ?
N3 Mg2 Mg2 117.28(7) . 2_766 ?
Br2 Mg2 Mg2 134.11(4) . 2_766 ?
C18 Mg2 Mg2 63.41(6) . 2_766 ?
C18 O3 Mg2 140.00(16) . 2_766 ?
C18 O3 Mg2 113.95(15) . . ?
Mg2 O3 Mg2 101.15(8) 2_766 . ?
C30 O4 C31 105.85(19) . . ?
C24 N3 C19 114.05(19) . . ?
C24 N3 Mg2 117.89(16) . . ?
C19 N3 Mg2 105.16(14) . . ?
C24 N3 H2A 105.1 . . ?
C19 N3 H2A 108.8 . . ?
Mg2 N3 H2A 105.3 . . ?
C30 N4 C32 107.9(2) . . ?
C30 N4 Mg2 125.11(17) . . ?
C32 N4 Mg2 126.39(16) . . ?
O3 C18 C23 123.2(2) . . ?
O3 C18 C19 118.5(2) . . ?
C23 C18 C19 118.2(2) . . ?
O3 C18 Mg2 40.57(11) . . ?
C23 C18 Mg2 157.96(18) . . ?
C19 C18 Mg2 79.92(14) . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 N3 122.9(2) . . ?
C18 C19 N3 115.9(2) . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.9(2) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C22 C23 C18 120.1(2) . . ?
C22 C23 H23A 119.9 . . ?
C18 C23 H23A 119.9 . . ?
C29 C24 C25 119.0(2) . . ?
C29 C24 N3 119.8(2) . . ?
C25 C24 N3 121.2(2) . . ?
C26 C25 C24 119.2(2) . . ?
C26 C25 C30 117.7(2) . . ?
C24 C25 C30 123.1(2) . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C24 121.2(3) . . ?
C28 C29 H29A 119.4 . . ?
C24 C29 H29A 119.4 . . ?
N4 C30 O4 117.2(2) . . ?
N4 C30 C25 128.5(2) . . ?
O4 C30 C25 114.3(2) . . ?
O4 C31 C32 104.9(2) . . ?
O4 C31 H31A 110.8 . . ?
C32 C31 H31A 110.8 . . ?
O4 C31 H31B 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.8 . . ?
N4 C32 C34 108.3(2) . . ?
N4 C32 C33 110.6(2) . . ?
C34 C32 C33 112.0(3) . . ?
N4 C32 C31 101.9(2) . . ?
C34 C32 C31 112.2(2) . . ?
C33 C32 C31 111.3(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 O5 C35 110.2(3) . . ?
O5 C35 C36 106.0(3) . . ?
O5 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
O5 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C37 C36 C35 103.2(3) . . ?
C37 C36 H36A 111.1 . . ?
C35 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C35 C36 H36B 111.1 . . ?
H36A C36 H36B 109.1 . . ?
C36 C37 C38 105.9(3) . . ?
C36 C37 H37A 110.5 . . ?
C38 C37 H37A 110.5 . . ?
C36 C37 H37B 110.5 . . ?
C38 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
O5 C38 C37 104.5(4) . . ?
O5 C38 H38A 110.8 . . ?
C37 C38 H38A 110.8 . . ?
O5 C38 H38B 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C39 O6 C42 105.9(5) . . ?
O6 C39 C40 122.2(6) . . ?
O6 C39 H39A 106.8 . . ?
C40 C39 H39A 106.8 . . ?
O6 C39 H39B 106.8 . . ?
C40 C39 H39B 106.8 . . ?
H39A C39 H39B 106.6 . . ?
C41 C40 C39 91.3(5) . . ?
C41 C40 H40A 113.4 . . ?
C39 C40 H40A 113.4 . . ?
C41 C40 H40B 113.4 . . ?
C39 C40 H40B 113.4 . . ?
H40A C40 H40B 110.7 . . ?
C40 C41 C42 117.6(5) . . ?
C40 C41 H41A 107.9 . . ?
C42 C41 H41A 107.9 . . ?
C40 C41 H41B 107.9 . . ?
C42 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?
O6 C42 C41 97.7(5) . . ?
O6 C42 H42A 112.2 . . ?
C41 C42 H42A 112.2 . . ?
O6 C42 H42B 112.2 . . ?
C41 C42 H42B 112.2 . . ?
H42A C42 H42B 109.8 . . ?
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 2.5094(8) . ?
Mg1 O1 1.9932(18) 2_675 ?
Mg1 O1 2.0503(18) . ?
Mg1 N2 2.124(2) . ?
Mg1 N1 2.235(2) . ?
Mg1 C1 2.851(3) . ?
Mg1 Mg1 3.1278(15) 2_675 ?
O1 C1 1.341(3) . ?
O1 Mg1 1.9933(18) 2_675 ?
O2 C13 1.345(3) . ?
O2 C14 1.452(4) . ?
N1 C7 1.439(3) . ?
N1 C2 1.460(3) . ?
N1 H1A 0.8572 . ?
N2 C13 1.285(3) . ?
N2 C15 1.495(3) . ?
C1 C6 1.393(3) . ?
C1 C2 1.407(3) . ?
C2 C3 1.381(3) . ?
C3 C4 1.377(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.384(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.401(3) . ?
C8 C13 1.473(4) . ?
C9 C10 1.378(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.386(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.393(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C14 C15 1.532(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C17 1.516(5) . ?
C15 C16 1.517(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Br2 Mg2 2.5117(9) . ?
Mg2 O3 1.9930(18) 2_766 ?
Mg2 O3 2.0347(19) . ?
Mg2 N4 2.116(2) . ?
Mg2 N3 2.215(2) . ?
Mg2 C18 2.859(3) . ?
Mg2 Mg2 3.1113(16) 2_766 ?
O3 C18 1.346(3) . ?
O3 Mg2 1.9929(18) 2_766 ?
O4 C30 1.354(3) . ?
O4 C31 1.451(3) . ?
N3 C24 1.437(3) . ?
N3 C19 1.463(3) . ?
N3 H2A 0.7988 . ?
N4 C30 1.281(3) . ?
N4 C32 1.497(3) . ?
C18 C23 1.396(3) . ?
C18 C19 1.405(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.388(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.393(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.395(4) . ?
C24 C25 1.399(4) . ?
C25 C26 1.399(4) . ?
C25 C30 1.477(3) . ?
C26 C27 1.387(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.383(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C31 C32 1.539(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.518(4) . ?
C32 C33 1.518(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O5 C38 1.420(5) . ?
O5 C35 1.438(5) . ?
C35 C36 1.478(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.458(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.512(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O6 C39 1.373(5) . ?
O6 C42 1.450(7) . ?
C39 C40 1.522(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.452(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.651(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 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
Mg1 O1 C1 C6 -4.4(4) 2_675 . . . ?
Mg1 O1 C1 C6 -154.3(2) . . . . ?
Mg1 O1 C1 C2 174.21(18) 2_675 . . . ?
Mg1 O1 C1 C2 24.3(3) . . . . ?
Mg1 O1 C1 Mg1 149.9(3) 2_675 . . . ?
O1 C1 C2 C3 -178.2(2) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
Mg1 C1 C2 C3 -162.1(2) . . . . ?
O1 C1 C2 N1 3.5(3) . . . . ?
C6 C1 C2 N1 -177.8(2) . . . . ?
Mg1 C1 C2 N1 19.66(18) . . . . ?
C7 N1 C2 C3 29.5(3) . . . . ?
Mg1 N1 C2 C3 155.9(2) . . . . ?
C7 N1 C2 C1 -152.2(2) . . . . ?
Mg1 N1 C2 C1 -25.8(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
N1 C2 C3 C4 178.6(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
O1 C1 C6 C5 177.7(2) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
Mg1 C1 C6 C5 132.3(4) . . . . ?
C2 N1 C7 C12 -106.7(3) . . . . ?
Mg1 N1 C7 C12 132.9(2) . . . . ?
C2 N1 C7 C8 72.8(3) . . . . ?
Mg1 N1 C7 C8 -47.6(3) . . . . ?
C12 C7 C8 C9 2.4(4) . . . . ?
N1 C7 C8 C9 -177.1(2) . . . . ?
C12 C7 C8 C13 -177.3(2) . . . . ?
N1 C7 C8 C13 3.2(4) . . . . ?
C7 C8 C9 C10 -2.1(4) . . . . ?
C13 C8 C9 C10 177.5(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 1.6(4) . . . . ?
C8 C7 C12 C11 -0.7(4) . . . . ?
N1 C7 C12 C11 178.8(2) . . . . ?
C10 C11 C12 C7 -1.4(4) . . . . ?
C15 N2 C13 O2 -0.2(3) . . . . ?
Mg1 N2 C13 O2 178.73(18) . . . . ?
C15 N2 C13 C8 177.7(3) . . . . ?
Mg1 N2 C13 C8 -3.4(4) . . . . ?
C14 O2 C13 N2 2.4(4) . . . . ?
C14 O2 C13 C8 -175.8(2) . . . . ?
C7 C8 C13 N2 28.0(4) . . . . ?
C9 C8 C13 N2 -151.6(3) . . . . ?
C7 C8 C13 O2 -154.0(2) . . . . ?
C9 C8 C13 O2 26.3(3) . . . . ?
C13 O2 C14 C15 -3.4(3) . . . . ?
C13 N2 C15 C17 117.6(3) . . . . ?
Mg1 N2 C15 C17 -61.2(4) . . . . ?
C13 N2 C15 C16 -119.2(3) . . . . ?
Mg1 N2 C15 C16 62.0(3) . . . . ?
C13 N2 C15 C14 -2.0(3) . . . . ?
Mg1 N2 C15 C14 179.2(2) . . . . ?
O2 C14 C15 N2 3.2(3) . . . . ?
O2 C14 C15 C17 -113.6(3) . . . . ?
O2 C14 C15 C16 119.3(3) . . . . ?
Mg2 O3 C18 C23 10.7(4) 2_766 . . . ?
Mg2 O3 C18 C23 159.85(18) . . . . ?
Mg2 O3 C18 C19 -168.80(17) 2_766 . . . ?
Mg2 O3 C18 C19 -19.6(3) . . . . ?
Mg2 O3 C18 Mg2 -149.2(3) 2_766 . . . ?
O3 C18 C19 C20 178.7(2) . . . . ?
C23 C18 C19 C20 -0.8(3) . . . . ?
Mg2 C18 C19 C20 165.9(2) . . . . ?
O3 C18 C19 N3 -2.9(3) . . . . ?
C23 C18 C19 N3 177.6(2) . . . . ?
Mg2 C18 C19 N3 -15.75(17) . . . . ?
C24 N3 C19 C20 -30.1(3) . . . . ?
Mg2 N3 C19 C20 -160.75(19) . . . . ?
C24 N3 C19 C18 151.6(2) . . . . ?
Mg2 N3 C19 C18 20.9(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
N3 C19 C20 C21 -178.4(2) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C18 -0.5(4) . . . . ?
O3 C18 C23 C22 -178.4(2) . . . . ?
C19 C18 C23 C22 1.1(3) . . . . ?
Mg2 C18 C23 C22 -141.7(4) . . . . ?
C19 N3 C24 C29 96.1(3) . . . . ?
Mg2 N3 C24 C29 -139.8(2) . . . . ?
C19 N3 C24 C25 -81.6(3) . . . . ?
Mg2 N3 C24 C25 42.5(3) . . . . ?
C29 C24 C25 C26 -1.4(4) . . . . ?
N3 C24 C25 C26 176.4(2) . . . . ?
C29 C24 C25 C30 178.0(2) . . . . ?
N3 C24 C25 C30 -4.2(4) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C30 C25 C26 C27 -178.4(2) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C27 C28 C29 C24 -0.1(5) . . . . ?
C25 C24 C29 C28 0.9(4) . . . . ?
N3 C24 C29 C28 -176.9(3) . . . . ?
C32 N4 C30 O4 0.9(3) . . . . ?
Mg2 N4 C30 O4 172.75(16) . . . . ?
C32 N4 C30 C25 -178.5(2) . . . . ?
Mg2 N4 C30 C25 -6.7(4) . . . . ?
C31 O4 C30 N4 8.8(3) . . . . ?
C31 O4 C30 C25 -171.7(2) . . . . ?
C26 C25 C30 N4 161.8(3) . . . . ?
C24 C25 C30 N4 -17.6(4) . . . . ?
C26 C25 C30 O4 -17.7(3) . . . . ?
C24 C25 C30 O4 163.0(2) . . . . ?
C30 O4 C31 C32 -14.0(3) . . . . ?
C30 N4 C32 C34 109.0(3) . . . . ?
Mg2 N4 C32 C34 -62.7(3) . . . . ?
C30 N4 C32 C33 -127.9(2) . . . . ?
Mg2 N4 C32 C33 60.4(3) . . . . ?
C30 N4 C32 C31 -9.5(3) . . . . ?
Mg2 N4 C32 C31 178.80(17) . . . . ?
O4 C31 C32 N4 14.1(3) . . . . ?
O4 C31 C32 C34 -101.6(3) . . . . ?
O4 C31 C32 C33 132.0(2) . . . . ?
C38 O5 C35 C36 -16.3(5) . . . . ?
O5 C35 C36 C37 29.4(5) . . . . ?
C35 C36 C37 C38 -31.4(6) . . . . ?
C35 O5 C38 C37 -3.3(6) . . . . ?
C36 C37 C38 O5 22.0(6) . . . . ?
C42 O6 C39 C40 -26.6(10) . . . . ?
O6 C39 C40 C41 17.1(11) . . . . ?
C39 C40 C41 C42 -1.5(11) . . . . ?
C39 O6 C42 C41 19.2(6) . . . . ?
C40 C41 C42 O6 -11.3(10) . . . . ?
