#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:10:38 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571991.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_1571991
loop_
_publ_author_name
'Yang, Wenbang'
'White, Andrew J. P.'
'Crimmin, Mark R.'
_publ_section_title
;
 Cross-coupling of CO and an isocyanide mediated by a tetrameric magnesium
 hydride cluster.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              11807
_journal_page_last               11813
_journal_paper_doi               10.1039/d4sc02638a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C88 H118 Mg4 N10 O2, 4(C4 H10 O)'
_chemical_formula_sum            'C104 H158 Mg4 N10 O6'
_chemical_formula_weight         1741.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-26 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.0767(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1551(2)
_cell_length_b                   13.13534(12)
_cell_length_c                   33.9649(4)
_cell_measurement_reflns_used    26076
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.1460
_cell_measurement_theta_min      3.8450
_cell_volume                     10315.54(18)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            89212
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.867
_diffrn_reflns_theta_min         3.824
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.209
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         10391
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1041P)²+11.1479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8324
_reflns_number_total             10391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02638a3.cif
_cod_data_source_block           3_2
_cod_depositor_comments
'Adding full bibliography for 1571986--1571991.cif.'
_cod_original_cell_volume        10315.55(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1571991
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Mg1 Mg 0.56668(3) 0.59832(5) 0.24669(2) 0.03827(19) Uani 1 1 d . . . . .
Mg2 Mg 0.50649(3) 0.73198(5) 0.16716(2) 0.02923(16) Uani 1 1 d . . . . .
N1 N 0.64339(7) 0.51692(13) 0.25534(5) 0.0347(4) Uani 1 1 d . . . . .
C1 C 0.69295(9) 0.55213(17) 0.24198(6) 0.0371(4) Uani 1 1 d . . . . .
C2 C 0.69997(9) 0.64494(18) 0.22279(7) 0.0394(5) Uani 1 1 d . . . . .
H2A H 0.738462 0.659737 0.216269 0.047 Uiso 1 1 calc R U . . .
C3 C 0.65907(9) 0.71980(16) 0.21161(6) 0.0348(4) Uani 1 1 d . . . . .
N3 N 0.60556(7) 0.71791(13) 0.22335(5) 0.0325(4) Uani 1 1 d . . . . .
C4 C 0.74778(11) 0.4884(2) 0.24524(9) 0.0574(7) Uani 1 1 d . . . . .
H4A H 0.741266 0.427996 0.261357 0.086 Uiso 1 1 calc R U . . .
H4B H 0.779356 0.528845 0.257599 0.086 Uiso 1 1 calc R U . . .
H4C H 0.758083 0.467181 0.218852 0.086 Uiso 1 1 calc R U . . .
C5 C 0.67795(10) 0.80095(18) 0.18340(7) 0.0439(5) Uani 1 1 d . . . . .
H5A H 0.658433 0.790150 0.157412 0.066 Uiso 1 1 calc R U . . .
H5B H 0.719907 0.797006 0.181148 0.066 Uiso 1 1 calc R U . . .
H5C H 0.667731 0.868249 0.193357 0.066 Uiso 1 1 calc R U . . .
N6 N 0.56642(7) 0.79231(13) 0.20610(5) 0.0325(4) Uani 1 1 d . . . . .
C6 C 0.56568(8) 0.88310(15) 0.22218(6) 0.0315(4) Uani 1 1 d . . . . .
C7 C 0.53138(8) 0.96221(15) 0.20550(6) 0.0325(4) Uani 1 1 d . . . . .
H7A H 0.530760 1.023646 0.220228 0.039 Uiso 1 1 calc R U . . .
C8 C 0.49815(8) 0.96132(14) 0.16994(6) 0.0304(4) Uani 1 1 d . . . . .
N8 N 0.48700(7) 0.87789(12) 0.14798(5) 0.0293(3) Uani 1 1 d . . . . .
C9 C 0.60201(9) 0.90626(18) 0.25946(6) 0.0392(5) Uani 1 1 d . . . . .
H9A H 0.591787 0.859095 0.280334 0.059 Uiso 1 1 calc R U . . .
H9B H 0.594719 0.976330 0.267775 0.059 Uiso 1 1 calc R U . . .
H9C H 0.643045 0.898360 0.254427 0.059 Uiso 1 1 calc R U . . .
C10 C 0.47352(10) 1.06313(16) 0.15641(7) 0.0408(5) Uani 1 1 d . . . . .
H10A H 0.492171 1.084993 0.132606 0.061 Uiso 1 1 calc R U . . .
H10B H 0.480677 1.113769 0.177296 0.061 Uiso 1 1 calc R U . . .
H10C H 0.431778 1.056455 0.150594 0.061 Uiso 1 1 calc R U . . .
C11 C 0.64453(9) 0.41863(16) 0.27435(7) 0.0374(4) Uani 1 1 d . . . . .
C12 C 0.65584(10) 0.41301(18) 0.31538(7) 0.0431(5) Uani 1 1 d . . . . .
C13 C 0.65548(12) 0.3182(2) 0.33369(8) 0.0529(6) Uani 1 1 d . . . . .
H13A H 0.662496 0.313871 0.361456 0.063 Uiso 1 1 calc R U . . .
C14 C 0.64504(11) 0.2302(2) 0.31206(9) 0.0550(6) Uani 1 1 d . . . . .
H14A H 0.645627 0.165852 0.324831 0.066 Uiso 1 1 calc R U . . .
C15 C 0.63382(12) 0.23647(19) 0.27204(9) 0.0544(6) Uani 1 1 d . . . . .
H15A H 0.626160 0.175755 0.257485 0.065 Uiso 1 1 calc R U . . .
C16 C 0.63334(11) 0.32931(18) 0.25211(8) 0.0485(6) Uani 1 1 d D . . . .
C17 C 0.66967(12) 0.5074(2) 0.34048(7) 0.0514(6) Uani 1 1 d . . . . .
H17A H 0.656281 0.568381 0.324891 0.062 Uiso 1 1 calc R U . . .
C18 C 0.63757(15) 0.5062(3) 0.37831(10) 0.0736(9) Uani 1 1 d . . . . .
H18A H 0.596046 0.498127 0.371948 0.110 Uiso 1 1 calc R U . . .
H18B H 0.644432 0.570464 0.392493 0.110 Uiso 1 1 calc R U . . .
H18C H 0.651529 0.449401 0.394914 0.110 Uiso 1 1 calc R U . . .
C19 C 0.73380(16) 0.5193(3) 0.35009(13) 0.0902(13) Uani 1 1 d . . . . .
H19A H 0.748782 0.457805 0.363373 0.135 Uiso 1 1 calc R U . . .
H19B H 0.740488 0.578228 0.367457 0.135 Uiso 1 1 calc R U . . .
H19C H 0.753724 0.529719 0.325669 0.135 Uiso 1 1 calc R U . . .
C20 C 0.62683(19) 0.3305(2) 0.20695(10) 0.0556(10) Uani 0.834(8) 1 d D U P A 1
H20A H 0.623914 0.403046 0.198178 0.067 Uiso 0.834(8) 1 calc R U P A 1
C21 C 0.6791(3) 0.2828(4) 0.18831(13) 0.0902(17) Uani 0.834(8) 1 d D U P A 1
H21A H 0.714368 0.318038 0.197904 0.135 Uiso 0.834(8) 1 calc R U P A 1
H21B H 0.681720 0.210654 0.195509 0.135 Uiso 0.834(8) 1 calc R U P A 1
H21C H 0.674543 0.289198 0.159560 0.135 Uiso 0.834(8) 1 calc R U P A 1
C22 C 0.5717(2) 0.2755(3) 0.19198(15) 0.0838(18) Uani 0.834(8) 1 d D U P A 1
H22A H 0.538220 0.306057 0.203933 0.126 Uiso 0.834(8) 1 calc R U P A 1
H22B H 0.567176 0.281882 0.163231 0.126 Uiso 0.834(8) 1 calc R U P A 1
H22C H 0.574353 0.203338 0.199179 0.126 Uiso 0.834(8) 1 calc R U P A 1
C20' C 0.5986(7) 0.3230(14) 0.2135(4) 0.052(5) Uiso 0.166(8) 1 d D U P A 2
H20B H 0.598597 0.392563 0.201557 0.063 Uiso 0.166(8) 1 calc R U P A 2
C21' C 0.6356(9) 0.2554(16) 0.1882(6) 0.072(6) Uiso 0.166(8) 1 d D U P A 2
H21D H 0.616265 0.246737 0.162085 0.107 Uiso 0.166(8) 1 calc R U P A 2
H21E H 0.673445 0.287448 0.185555 0.107 Uiso 0.166(8) 1 calc R U P A 2
H21F H 0.640909 0.188755 0.200878 0.107 Uiso 0.166(8) 1 calc R U P A 2
C22' C 0.5364(7) 0.2862(15) 0.2115(6) 0.062(5) Uiso 0.166(8) 1 d D U P A 2
H22D H 0.521039 0.287320 0.184035 0.094 Uiso 0.166(8) 1 calc R U P A 2
H22E H 0.534859 0.216603 0.221737 0.094 Uiso 0.166(8) 1 calc R U P A 2
H22F H 0.513123 0.331066 0.227389 0.094 Uiso 0.166(8) 1 calc R U P A 2
C23 C 0.46527(9) 0.89290(14) 0.10792(6) 0.0309(4) Uani 1 1 d . . . . .
C24 C 0.50604(9) 0.89958(16) 0.07850(6) 0.0372(4) Uani 1 1 d . . . . .
C25 C 0.48508(11) 0.90808(19) 0.03933(7) 0.0451(5) Uani 1 1 d . . . . .
H25A H 0.511665 0.912940 0.019059 0.054 Uiso 1 1 calc R U . . .
C26 C 0.42643(12) 0.9095(2) 0.02949(7) 0.0489(6) Uani 1 1 d . . . . .
H26A H 0.413099 0.914535 0.002619 0.059 Uiso 1 1 calc R U . . .
C27 C 0.38721(10) 0.90381(18) 0.05849(7) 0.0431(5) Uani 1 1 d . . . . .
H27A H 0.346988 0.904937 0.051309 0.052 Uiso 1 1 calc R U . . .
C28 C 0.40549(9) 0.89635(15) 0.09834(6) 0.0349(4) Uani 1 1 d . . . . .
C29 C 0.57087(10) 0.8984(2) 0.08901(7) 0.0463(5) Uani 1 1 d . . . . .
H29A H 0.577225 0.857145 0.113603 0.056 Uiso 1 1 calc R U . . .
C30 C 0.59395(13) 1.0054(3) 0.09786(10) 0.0684(8) Uani 1 1 d . . . . .
H30A H 0.583780 1.050209 0.075496 0.103 Uiso 1 1 calc R U . . .
H30B H 0.636112 1.002803 0.102205 0.103 Uiso 1 1 calc R U . . .
H30C H 0.576777 1.031702 0.121565 0.103 Uiso 1 1 calc R U . . .
C31 C 0.60639(12) 0.8500(2) 0.05748(10) 0.0590(7) Uani 1 1 d . . . . .
H31A H 0.590059 0.783293 0.050260 0.088 Uiso 1 1 calc R U . . .
H31B H 0.646467 0.841539 0.067754 0.088 Uiso 1 1 calc R U . . .
H31C H 0.605490 0.893953 0.034145 0.088 Uiso 1 1 calc R U . . .
C32 C 0.36194(9) 0.89058(18) 0.13001(7) 0.0417(5) Uani 1 1 d . . . . .
H32A H 0.382308 0.913046 0.155230 0.050 Uiso 1 1 calc R U . . .
C33 C 0.34212(14) 0.7814(2) 0.13615(11) 0.0703(8) Uani 1 1 d . . . . .
H33A H 0.316741 0.779017 0.158312 0.105 Uiso 1 1 calc R U . . .
H33B H 0.375898 0.737903 0.141892 0.105 Uiso 1 1 calc R U . . .
H33C H 0.320967 0.757170 0.112203 0.105 Uiso 1 1 calc R U . . .
C34 C 0.31040(12) 0.9620(3) 0.12237(9) 0.0614(7) Uani 1 1 d . . . . .
H34A H 0.286334 0.937008 0.099792 0.092 Uiso 1 1 calc R U . . .
H34B H 0.324423 1.030530 0.116663 0.092 Uiso 1 1 calc R U . . .
H34C H 0.287420 0.964176 0.145756 0.092 Uiso 1 1 calc R U . . .
O40 O 0.51643(8) 0.62106(13) 0.29146(5) 0.0509(4) Uani 1 1 d . . . . .
C41 C 0.49926(10) 0.52627(18) 0.30727(7) 0.0425(5) Uani 1 1 d . . . . .
H41A H 0.501426 0.465132 0.292480 0.051 Uiso 1 1 calc R U . . .
C42 C 0.47939(10) 0.52602(16) 0.34471(7) 0.0398(5) Uani 1 1 d . . . . .
H42A H 0.469209 0.462509 0.355787 0.048 Uiso 1 1 calc R U . . .
N43 N 0.47347(8) 0.61118(13) 0.36676(5) 0.0360(4) Uani 1 1 d . . . . .
C44 C 0.44935(10) 0.59757(16) 0.40432(7) 0.0386(5) Uani 1 1 d . . . . .
C45 C 0.39093(11) 0.57014(18) 0.40676(7) 0.0448(5) Uani 1 1 d . . . . .
C46 C 0.36856(12) 0.5590(2) 0.44372(8) 0.0549(6) Uani 1 1 d . . . . .
H46A H 0.329155 0.540245 0.445472 0.066 Uiso 1 1 calc R U . . .
C47 C 0.40237(14) 0.5745(2) 0.47784(8) 0.0612(7) Uani 1 1 d . . . . .
H47A H 0.386235 0.566911 0.502805 0.073 Uiso 1 1 calc R U . . .
C48 C 0.45991(13) 0.6010(2) 0.47556(8) 0.0546(6) Uani 1 1 d . . . . .
H48A H 0.483340 0.610959 0.499071 0.066 Uiso 1 1 calc R U . . .
C49 C 0.48390(11) 0.61346(17) 0.43891(7) 0.0440(5) Uani 1 1 d . . . . .
C50 C 0.35168(11) 0.5544(2) 0.37041(8) 0.0564(6) Uani 1 1 d . . . . .
H50A H 0.351924 0.482369 0.362923 0.085 Uiso 1 1 calc R U . . .
H50B H 0.365378 0.595719 0.348768 0.085 Uiso 1 1 calc R U . . .
H50C H 0.312231 0.574925 0.375915 0.085 Uiso 1 1 calc R U . . .
C51 C 0.54668(11) 0.6402(2) 0.43834(8) 0.0520(6) Uani 1 1 d . . . . .
H51A H 0.558372 0.677976 0.462338 0.078 Uiso 1 1 calc R U . . .
H51B H 0.553157 0.682355 0.415195 0.078 Uiso 1 1 calc R U . . .
H51C H 0.569627 0.577664 0.437130 0.078 Uiso 1 1 calc R U . . .
O60 O 0.62769(10) 0.25052(17) 0.43055(6) 0.0653(5) Uani 1 1 d . . . . .
C61 C 0.67092(14) 0.2011(2) 0.45427(9) 0.0657(8) Uani 1 1 d . . . . .
H61A H 0.666046 0.126385 0.452101 0.079 Uiso 1 1 calc R U . . .
H61B H 0.667601 0.220600 0.482214 0.079 Uiso 1 1 calc R U . . .
C62 C 0.72869(17) 0.2309(3) 0.44100(13) 0.0854(10) Uani 1 1 d . . . . .
H62A H 0.731243 0.213479 0.413098 0.128 Uiso 1 1 calc R U . . .
H62B H 0.758863 0.194566 0.456688 0.128 Uiso 1 1 calc R U . . .
H62C H 0.734036 0.304471 0.444475 0.128 Uiso 1 1 calc R U . . .
C63 C 0.57122(14) 0.2216(2) 0.43936(9) 0.0653(7) Uani 1 1 d . . . . .
H63A H 0.565882 0.230987 0.467862 0.078 Uiso 1 1 calc R U . . .
H63B H 0.564900 0.148875 0.432841 0.078 Uiso 1 1 calc R U . . .
C64 C 0.52861(17) 0.2862(3) 0.41570(12) 0.0826(10) Uani 1 1 d . . . . .
H64A H 0.535831 0.280102 0.387633 0.124 Uiso 1 1 calc R U . . .
H64B H 0.532929 0.357418 0.423887 0.124 Uiso 1 1 calc R U . . .
H64C H 0.489233 0.263097 0.420141 0.124 Uiso 1 1 calc R U . . .
O70 O 0.71729(9) 0.36848(17) 0.02186(6) 0.0644(5) Uani 1 1 d . . . . .
C71 C 0.66986(15) 0.3042(3) 0.02990(11) 0.0747(9) Uani 1 1 d . . . . .
H71A H 0.671419 0.241212 0.013971 0.090 Uiso 1 1 calc R U . . .
H71B H 0.632983 0.339447 0.022780 0.090 Uiso 1 1 calc R U . . .
C72 C 0.6729(2) 0.2782(3) 0.07259(12) 0.0881(11) Uani 1 1 d . . . . .
H72A H 0.708021 0.238731 0.079025 0.132 Uiso 1 1 calc R U . . .
H72B H 0.638883 0.237794 0.078662 0.132 Uiso 1 1 calc R U . . .
H72C H 0.673636 0.340958 0.088214 0.132 Uiso 1 1 calc R U . . .
C73 C 0.71624(15) 0.3981(3) -0.01862(9) 0.0713(9) Uani 1 1 d . . . . .
H73A H 0.678479 0.429555 -0.026388 0.086 Uiso 1 1 calc R U . . .
H73B H 0.721398 0.337547 -0.035419 0.086 Uiso 1 1 calc R U . . .
C74 C 0.76325(17) 0.4717(3) -0.02419(11) 0.0833(10) Uani 1 1 d . . . . .
H74A H 0.800438 0.440556 -0.015985 0.125 Uiso 1 1 calc R U . . .
H74B H 0.757141 0.532483 -0.008221 0.125 Uiso 1 1 calc R U . . .
H74C H 0.763404 0.490858 -0.052068 0.125 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 0.0181 0.0091 '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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O40 Mg1 N3 118.74(8) . . ?
O40 Mg1 N1 119.99(8) . . ?
N3 Mg1 N1 93.49(7) . . ?
O40 Mg1 O40 84.50(8) . 2_655 ?
N3 Mg1 O40 93.22(7) . 2_655 ?
N1 Mg1 O40 146.65(7) . 2_655 ?
O40 Mg1 C41 104.93(8) . 2_655 ?
N3 Mg1 C41 106.07(8) . 2_655 ?
N1 Mg1 C41 113.02(8) . 2_655 ?
O40 Mg1 C41 34.12(7) 2_655 2_655 ?
O40 Mg1 C41 28.31(7) . . ?
N3 Mg1 C41 146.64(8) . . ?
N1 Mg1 C41 103.12(7) . . ?
O40 Mg1 C41 88.57(7) 2_655 . ?
C41 Mg1 C41 93.88(8) 2_655 . ?
O40 Mg1 Mg1 47.12(6) . 2_655 ?
N3 Mg1 Mg1 119.99(5) . 2_655 ?
N1 Mg1 Mg1 146.48(5) . 2_655 ?
O40 Mg1 Mg1 39.64(4) 2_655 2_655 ?
C41 Mg1 Mg1 58.97(6) 2_655 2_655 ?
C41 Mg1 Mg1 49.79(5) . 2_655 ?
O40 Mg1 Mg2 107.10(6) . . ?
N3 Mg1 Mg2 57.36(5) . . ?
N1 Mg1 Mg2 132.67(6) . . ?
O40 Mg1 Mg2 36.50(4) 2_655 . ?
C41 Mg1 Mg2 54.24(6) 2_655 . ?
C41 Mg1 Mg2 121.79(5) . . ?
Mg1 Mg1 Mg2 72.28(3) 2_655 . ?
N6 Mg2 N43 120.45(7) . 2_655 ?
N6 Mg2 N8 88.48(7) . . ?
N43 Mg2 N8 126.79(7) 2_655 . ?
N6 Mg2 O40 91.33(7) . 2_655 ?
N43 Mg2 O40 84.93(7) 2_655 2_655 ?
N8 Mg2 O40 142.31(7) . 2_655 ?
N6 Mg2 C42 113.37(7) . 2_655 ?
N43 Mg2 C42 28.02(7) 2_655 2_655 ?
N8 Mg2 C42 152.81(7) . 2_655 ?
O40 Mg2 C42 57.07(7) 2_655 2_655 ?
N6 Mg2 C41 102.35(7) . 2_655 ?
N43 Mg2 C41 56.37(7) 2_655 2_655 ?
N8 Mg2 C41 164.73(7) . 2_655 ?
O40 Mg2 C41 28.79(6) 2_655 2_655 ?
C42 Mg2 C41 28.37(7) 2_655 2_655 ?
N6 Mg2 Mg1 56.95(5) . . ?
N43 Mg2 Mg1 87.22(6) 2_655 . ?
N8 Mg2 Mg1 142.24(5) . . ?
O40 Mg2 Mg1 39.98(6) 2_655 . ?
C42 Mg2 Mg1 64.49(5) 2_655 . ?
C41 Mg2 Mg1 45.68(5) 2_655 . ?
C1 N1 C11 117.72(17) . . ?
C1 N1 Mg1 121.02(14) . . ?
C11 N1 Mg1 121.20(13) . . ?
N1 C1 C2 125.68(18) . . ?
N1 C1 C4 120.9(2) . . ?
C2 C1 C4 113.41(19) . . ?
C1 C2 C3 130.12(19) . . ?
N3 C3 C2 122.35(19) . . ?
N3 C3 C5 120.76(18) . . ?
C2 C3 C5 116.81(19) . . ?
C3 N3 N6 116.44(16) . . ?
C3 N3 Mg1 125.77(14) . . ?
N6 N3 Mg1 114.17(12) . . ?
C6 N6 N3 118.09(16) . . ?
C6 N6 Mg2 127.10(13) . . ?
N3 N6 Mg2 113.28(12) . . ?
N6 C6 C7 121.53(18) . . ?
N6 C6 C9 120.79(18) . . ?
C7 C6 C9 117.68(18) . . ?
C8 C7 C6 127.90(18) . . ?
N8 C8 C7 124.58(17) . . ?
N8 C8 C10 119.59(17) . . ?
C7 C8 C10 115.83(17) . . ?
C8 N8 C23 117.42(15) . . ?
C8 N8 Mg2 123.34(13) . . ?
C23 N8 Mg2 118.99(12) . . ?
C12 C11 C16 120.4(2) . . ?
C12 C11 N1 119.2(2) . . ?
C16 C11 N1 120.4(2) . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 C17 118.8(2) . . ?
C11 C12 C17 122.2(2) . . ?
C14 C13 C12 121.0(2) . . ?
C15 C14 C13 119.6(2) . . ?
C14 C15 C16 122.0(3) . . ?
C15 C16 C11 118.1(2) . . ?
C15 C16 C20' 111.4(7) . . ?
C11 C16 C20' 126.0(7) . . ?
C15 C16 C20 119.5(2) . . ?
C11 C16 C20 122.2(2) . . ?
C19 C17 C18 109.8(3) . . ?
C19 C17 C12 112.2(2) . . ?
C18 C17 C12 111.5(2) . . ?
C21 C20 C22 109.5(4) . . ?
C21 C20 C16 111.9(3) . . ?
C22 C20 C16 111.3(3) . . ?
C16 C20' C22' 121.2(13) . . ?
C16 C20' C21' 103.5(12) . . ?
C22' C20' C21' 110.5(13) . . ?
C28 C23 C24 121.40(18) . . ?
C28 C23 N8 120.90(18) . . ?
C24 C23 N8 117.64(17) . . ?
C25 C24 C23 117.9(2) . . ?
C25 C24 C29 120.8(2) . . ?
C23 C24 C29 121.36(19) . . ?
C26 C25 C24 121.2(2) . . ?
C27 C26 C25 120.3(2) . . ?
C26 C27 C28 121.2(2) . . ?
C27 C28 C23 118.0(2) . . ?
C27 C28 C32 120.77(19) . . ?
C23 C28 C32 121.24(18) . . ?
C31 C29 C24 113.7(2) . . ?
C31 C29 C30 109.0(2) . . ?
C24 C29 C30 111.5(2) . . ?
C28 C32 C33 111.2(2) . . ?
C28 C32 C34 113.1(2) . . ?
C33 C32 C34 111.2(2) . . ?
C41 O40 Mg1 110.18(13) . . ?
C41 O40 Mg2 105.52(13) . 2_655 ?
Mg1 O40 Mg2 142.34(10) . 2_655 ?
C41 O40 Mg1 81.68(13) . 2_655 ?
Mg1 O40 Mg1 93.24(8) . 2_655 ?
Mg2 O40 Mg1 103.53(7) 2_655 2_655 ?
C42 C41 O40 117.8(2) . . ?
C42 C41 Mg1 117.13(16) . 2_655 ?
O40 C41 Mg1 64.20(12) . 2_655 ?
C42 C41 Mg1 154.63(17) . . ?
O40 C41 Mg1 41.52(9) . . ?
Mg1 C41 Mg1 71.24(6) 2_655 . ?
C42 C41 Mg2 72.33(13) . 2_655 ?
O40 C41 Mg2 45.69(10) . 2_655 ?
Mg1 C41 Mg2 80.09(7) 2_655 2_655 ?
Mg1 C41 Mg2 86.59(7) . 2_655 ?
N43 C42 C41 123.8(2) . . ?
N43 C42 Mg2 44.63(10) . 2_655 ?
C41 C42 Mg2 79.30(13) . 2_655 ?
C42 N43 C44 116.41(17) . . ?
C42 N43 Mg2 107.35(14) . 2_655 ?
C44 N43 Mg2 135.71(14) . 2_655 ?
C49 C44 C45 119.8(2) . . ?
C49 C44 N43 119.8(2) . . ?
C45 C44 N43 120.5(2) . . ?
C46 C45 C44 119.1(2) . . ?
C46 C45 C50 119.2(2) . . ?
C44 C45 C50 121.8(2) . . ?
C47 C46 C45 121.4(3) . . ?
C46 C47 C48 119.7(2) . . ?
C47 C48 C49 120.6(3) . . ?
C48 C49 C44 119.5(2) . . ?
C48 C49 C51 118.1(2) . . ?
C44 C49 C51 122.4(2) . . ?
C63 O60 C61 113.1(2) . . ?
O60 C61 C62 109.2(3) . . ?
O60 C63 C64 109.0(3) . . ?
C71 O70 C73 111.9(2) . . ?
O70 C71 C72 109.1(3) . . ?
O70 C73 C74 109.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O40 1.9864(18) . ?
Mg1 N3 1.9957(18) . ?
Mg1 N1 2.0804(18) . ?
Mg1 O40 2.281(2) 2_655 ?
Mg1 C41 2.507(2) 2_655 ?
Mg1 C41 2.813(2) . ?
Mg1 Mg1 3.1083(13) 2_655 ?
Mg1 Mg2 3.4521(10) . ?
Mg2 N6 2.0264(18) . ?
Mg2 N43 2.0294(18) 2_655 ?
Mg2 N8 2.0663(17) . ?
Mg2 O40 2.1119(18) 2_655 ?
Mg2 C42 2.757(2) 2_655 ?
Mg2 C41 2.844(2) 2_655 ?
N1 C1 1.339(3) . ?
N1 C11 1.443(3) . ?
C1 C2 1.396(3) . ?
C1 C4 1.520(3) . ?
C2 C3 1.403(3) . ?
C3 N3 1.322(3) . ?
C3 C5 1.514(3) . ?
N3 N6 1.436(2) . ?
N6 C6 1.312(3) . ?
C6 C7 1.408(3) . ?
C6 C9 1.513(3) . ?
C7 C8 1.397(3) . ?
C8 N8 1.343(3) . ?
C8 C10 1.515(3) . ?
N8 C23 1.439(2) . ?
C11 C12 1.406(3) . ?
C11 C16 1.412(3) . ?
C12 C13 1.392(3) . ?
C12 C17 1.529(4) . ?
C13 C14 1.384(4) . ?
C14 C15 1.373(4) . ?
C15 C16 1.395(3) . ?
C16 C20' 1.503(13) . ?
C16 C20 1.533(4) . ?
C17 C19 1.511(5) . ?
C17 C18 1.519(4) . ?
C20 C21 1.529(6) . ?
C20 C22 1.530(5) . ?
C20' C22' 1.518(14) . ?
C20' C21' 1.528(14) . ?
C23 C28 1.405(3) . ?
C23 C24 1.414(3) . ?
C24 C25 1.396(3) . ?
C24 C29 1.524(3) . ?
C25 C26 1.381(4) . ?
C26 C27 1.377(4) . ?
C27 C28 1.400(3) . ?
C28 C32 1.515(3) . ?
C29 C31 1.524(4) . ?
C29 C30 1.527(4) . ?
C32 C33 1.523(4) . ?
C32 C34 1.529(3) . ?
O40 C41 1.421(3) . ?
C41 C42 1.375(3) . ?
C42 N43 1.357(3) . ?
N43 C44 1.431(3) . ?
C44 C49 1.401(3) . ?
C44 C45 1.407(3) . ?
C45 C46 1.391(4) . ?
C45 C50 1.507(4) . ?
C46 C47 1.378(4) . ?
C47 C48 1.384(4) . ?
C48 C49 1.400(4) . ?
C49 C51 1.497(4) . ?
O60 C63 1.409(4) . ?
O60 C61 1.409(4) . ?
C61 C62 1.487(5) . ?
C63 C64 1.501(5) . ?
O70 C71 1.423(4) . ?
O70 C73 1.428(4) . ?
C71 C72 1.488(5) . ?
C73 C74 1.475(5) . ?
