#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:07:58 +0300 (Fri, 05 May 2023) $
#$Revision: 283426 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062342.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_7062342
loop_
_publ_author_name
'Kazakov, Gennady G.'
'Druzhkov, Nikolay O.'
'Rumyantcev, Roman V.'
'Fukin, Georgy K.'
'Starikov, Andrey G.'
'Piskunov, Alexandr V.'
'Cherkasov, Vladimir K.'
_publ_section_title
;
 The reactivity of N-heterocyclic diphospholenes towards iron triad
 carbonyls
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5953
_journal_page_last               5960
_journal_paper_doi               10.1039/D3NJ00450C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C20 H40 Br Mg O5, C4 O4 Co, C4 H8 O'
_chemical_formula_sum            'C28 H48 Br Co Mg O10'
_chemical_formula_weight         707.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.5980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9480(2)
_cell_length_b                   23.6942(3)
_cell_length_c                   10.69920(10)
_cell_measurement_reflns_used    16039
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8090
_cell_measurement_theta_min      3.4490
_cell_volume                     3275.96(7)
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SHELXT-2014/4
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            46071
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         3.023
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis PRO 1.171.38.46. Numerical absorption correction based on gaussian
integration over a multifaceted crystal model. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.320
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.496(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         9565
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0378
_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)+(0.0640P)²+3.1500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9233
_reflns_number_total             9565
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00450c3.cif
_cod_data_source_block           coco4mgbr
_cod_depositor_comments
'Adding full bibliography for 7062340--7062343.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7062342
_shelx_shelxl_version_number     2017/1
_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   0.332
_shelx_estimated_absorpt_t_max   0.595
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'
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
Co1 Co 0.50258(4) 0.70770(2) 0.15889(4) 0.02077(11) Uani 1 1 d . . . . .
O1 O 0.3169(2) 0.76958(14) 0.2182(3) 0.0372(7) Uani 1 1 d . . . . .
C1 C 0.3907(3) 0.74620(17) 0.1932(4) 0.0265(7) Uani 1 1 d . . . . .
O2 O 0.6466(3) 0.77526(16) 0.0209(3) 0.0390(7) Uani 1 1 d . . . . .
C2 C 0.5884(3) 0.74831(18) 0.0749(4) 0.0270(7) Uani 1 1 d . . . . .
O3 O 0.6049(3) 0.67599(16) 0.3993(3) 0.0408(8) Uani 1 1 d . . . . .
C3 C 0.5653(3) 0.68786(17) 0.3031(4) 0.0276(7) Uani 1 1 d . . . . .
O4 O 0.4342(3) 0.60853(14) 0.0138(3) 0.0370(7) Uani 1 1 d . . . . .
C4 C 0.4623(3) 0.64749(17) 0.0701(4) 0.0257(7) Uani 1 1 d . . . . .
Mg1 Mg 0.50155(9) 0.88757(5) 0.63375(10) 0.0159(2) Uani 1 1 d . . . . .
Br1 Br 0.51780(3) 0.99594(2) 0.62337(4) 0.02766(9) Uani 1 1 d . . . . .
O5 O 0.48597(18) 0.79744(10) 0.6426(2) 0.0184(4) Uani 1 1 d . . . . .
C5 C 0.5529(3) 0.75797(17) 0.7155(4) 0.0289(8) Uani 1 1 d . . . . .
H5A H 0.581668 0.775859 0.793802 0.035 Uiso 1 1 calc R U . . .
H5B H 0.610822 0.745160 0.666403 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4835(4) 0.70945(16) 0.7439(4) 0.0325(9) Uani 1 1 d . . . . .
H6A H 0.441586 0.718015 0.815762 0.039 Uiso 1 1 calc R U . . .
H6B H 0.523761 0.674532 0.761678 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4161(3) 0.70429(15) 0.6230(3) 0.0236(7) Uani 1 1 d . . . . .
H7A H 0.349673 0.685421 0.637463 0.028 Uiso 1 1 calc R U . . .
H7B H 0.451920 0.683038 0.558852 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3992(3) 0.76573(15) 0.5842(3) 0.0214(6) Uani 1 1 d . . . . .
H8A H 0.397509 0.769427 0.491968 0.026 Uiso 1 1 calc R U . . .
H8B H 0.332927 0.779875 0.613476 0.026 Uiso 1 1 calc R U . . .
O6 O 0.40248(19) 0.89085(10) 0.7847(2) 0.0184(4) Uani 1 1 d . . . . .
C9 C 0.3567(3) 0.94264(15) 0.8323(3) 0.0226(6) Uani 1 1 d . . . . .
H9A H 0.314154 0.961908 0.765002 0.027 Uiso 1 1 calc R U . . .
H9B H 0.411457 0.968866 0.865002 0.027 Uiso 1 1 calc R U . . .
C10 C 0.2907(3) 0.92407(19) 0.9352(4) 0.0335(9) Uani 1 1 d . . . . .
H10A H 0.219676 0.914731 0.902072 0.040 Uiso 1 1 calc R U . . .
H10B H 0.287214 0.953635 1.000218 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3467(4) 0.87207(19) 0.9869(4) 0.0322(8) Uani 1 1 d . . . . .
H11A H 0.299528 0.847042 1.030630 0.039 Uiso 1 1 calc R U . . .
H11B H 0.406217 0.882368 1.044988 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3822(3) 0.84451(15) 0.8686(3) 0.0228(6) Uani 1 1 d . . . . .
H12A H 0.445755 0.822024 0.887474 0.027 Uiso 1 1 calc R U . . .
H12B H 0.327711 0.819413 0.830811 0.027 Uiso 1 1 calc R U . . .
O7 O 0.62699(18) 0.88225(11) 0.7653(2) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.6255(3) 0.90980(17) 0.8878(3) 0.0229(7) Uani 1 1 d . . . . .
H13A H 0.592234 0.885139 0.948174 0.027 Uiso 1 1 calc R U . . .
H13B H 0.587000 0.945868 0.880748 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7384(3) 0.9203(2) 0.9301(4) 0.0347(9) Uani 1 1 d . . . . .
H14A H 0.759572 0.959194 0.909692 0.042 Uiso 1 1 calc R U . . .
H14B H 0.750686 0.914029 1.021266 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7959(3) 0.87720(19) 0.8561(3) 0.0264(7) Uani 1 1 d . . . . .
H15A H 0.868225 0.889079 0.846003 0.032 Uiso 1 1 calc R U . . .
H15B H 0.795875 0.839609 0.896428 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7335(3) 0.87691(17) 0.7323(3) 0.0224(6) Uani 1 1 d . . . . .
H16A H 0.753263 0.908942 0.679394 0.027 Uiso 1 1 calc R U . . .
H16B H 0.743950 0.841241 0.686616 0.027 Uiso 1 1 calc R U . . .
O8 O 0.60073(19) 0.87436(12) 0.4851(2) 0.0219(5) Uani 1 1 d . . . . .
C17 C 0.6529(3) 0.9172(2) 0.4152(4) 0.0332(9) Uani 1 1 d . . . . .
H17A H 0.712211 0.933492 0.465890 0.040 Uiso 1 1 calc R U . . .
H17B H 0.604738 0.947961 0.388187 0.040 Uiso 1 1 calc R U . . .
C18 C 0.6898(5) 0.8845(3) 0.3013(5) 0.0555(17) Uani 1 1 d . . . . .
H18A H 0.635460 0.883944 0.232002 0.067 Uiso 1 1 calc R U . . .
H18B H 0.753214 0.901719 0.270842 0.067 Uiso 1 1 calc R U . . .
C19 C 0.7118(4) 0.8247(2) 0.3510(5) 0.0432(11) Uani 1 1 d . . . . .
H19A H 0.708231 0.796298 0.282979 0.052 Uiso 1 1 calc R U . . .
H19B H 0.779837 0.822162 0.398440 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6246(3) 0.8187(2) 0.4341(4) 0.0356(10) Uani 1 1 d . . . . .
H20A H 0.563036 0.803413 0.385992 0.043 Uiso 1 1 calc R U . . .
H20B H 0.643929 0.792229 0.503255 0.043 Uiso 1 1 calc R U . . .
O9 O 0.37316(18) 0.88595(11) 0.5045(2) 0.0197(5) Uani 1 1 d . . . . .
C21 C 0.2664(3) 0.89407(19) 0.5338(3) 0.0265(7) Uani 1 1 d . . . . .
H21A H 0.253840 0.933717 0.557861 0.032 Uiso 1 1 calc R U . . .
H21B H 0.248297 0.869002 0.603193 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2047(3) 0.87910(19) 0.4144(4) 0.0276(7) Uani 1 1 d . . . . .
H22A H 0.134996 0.896448 0.411240 0.033 Uiso 1 1 calc R U . . .
H22B H 0.197602 0.837711 0.404457 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2709(3) 0.90425(18) 0.3154(4) 0.0269(7) Uani 1 1 d . . . . .
H23A H 0.259131 0.884328 0.234409 0.032 Uiso 1 1 calc R U . . .
H23B H 0.255730 0.944881 0.302797 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3810(3) 0.89535(16) 0.3702(3) 0.0222(6) Uani 1 1 d . . . . .
H24A H 0.412709 0.862255 0.331108 0.027 Uiso 1 1 calc R U . . .
H24B H 0.423957 0.929013 0.355756 0.027 Uiso 1 1 calc R U . . .
O1S O 0.5918(6) 0.50579(19) 0.6276(5) 0.0758(18) Uani 1 1 d . . . . .
C1S C 0.5422(6) 0.4850(2) 0.7461(6) 0.0556(16) Uani 1 1 d . . . . .
H1SA H 0.534234 0.443426 0.744159 0.067 Uiso 1 1 calc R U . . .
H1SB H 0.585706 0.495465 0.821945 0.067 Uiso 1 1 calc R U . . .
C2S C 0.4381(6) 0.5132(3) 0.7464(7) 0.068(2) Uani 1 1 d . . . . .
H2SA H 0.384954 0.490612 0.698383 0.081 Uiso 1 1 calc R U . . .
H2SB H 0.416882 0.517750 0.833167 0.081 Uiso 1 1 calc R U . . .
C3S C 0.4503(4) 0.5677(2) 0.6882(5) 0.0382(10) Uani 1 1 d . . . . .
H3SA H 0.473643 0.596352 0.751268 0.046 Uiso 1 1 calc R U . . .
H3SB H 0.384359 0.580442 0.645540 0.046 Uiso 1 1 calc R U . . .
C4S C 0.5300(7) 0.5586(3) 0.5966(6) 0.0646(19) Uani 1 1 d . . . . .
H4SA H 0.577104 0.591558 0.597454 0.077 Uiso 1 1 calc R U . . .
H4SB H 0.496026 0.555259 0.511431 0.077 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
Br Br -0.2901 2.4595 '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
C2 Co1 C3 108.79(18) . . ?
C2 Co1 C1 112.08(18) . . ?
C3 Co1 C1 107.10(18) . . ?
C2 Co1 C4 109.89(18) . . ?
C3 Co1 C4 110.98(19) . . ?
C1 Co1 C4 107.98(17) . . ?
O1 C1 Co1 177.5(4) . . ?
O2 C2 Co1 178.8(4) . . ?
O3 C3 Co1 178.1(4) . . ?
O4 C4 Co1 178.5(4) . . ?
O7 Mg1 O9 175.32(11) . . ?
O7 Mg1 O6 88.34(10) . . ?
O9 Mg1 O6 90.61(10) . . ?
O7 Mg1 O8 90.83(10) . . ?
O9 Mg1 O8 89.71(10) . . ?
O6 Mg1 O8 173.63(12) . . ?
O7 Mg1 O5 88.93(10) . . ?
O9 Mg1 O5 86.46(10) . . ?
O6 Mg1 O5 86.55(10) . . ?
O8 Mg1 O5 87.11(11) . . ?
O7 Mg1 Br1 91.55(8) . . ?
O9 Mg1 Br1 93.06(8) . . ?
O6 Mg1 Br1 92.92(8) . . ?
O8 Mg1 Br1 93.42(9) . . ?
O5 Mg1 Br1 179.28(8) . . ?
C8 O5 C5 108.2(3) . . ?
C8 O5 Mg1 124.40(19) . . ?
C5 O5 Mg1 127.1(2) . . ?
O5 C5 C6 104.7(3) . . ?
O5 C5 H5A 110.8 . . ?
C6 C5 H5A 110.8 . . ?
O5 C5 H5B 110.8 . . ?
C6 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
C5 C6 C7 102.1(3) . . ?
C5 C6 H6A 111.4 . . ?
C7 C6 H6A 111.4 . . ?
C5 C6 H6B 111.4 . . ?
C7 C6 H6B 111.4 . . ?
H6A C6 H6B 109.2 . . ?
C6 C7 C8 102.7(3) . . ?
C6 C7 H7A 111.2 . . ?
C8 C7 H7A 111.2 . . ?
C6 C7 H7B 111.2 . . ?
C8 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
O5 C8 C7 106.3(3) . . ?
O5 C8 H8A 110.5 . . ?
C7 C8 H8A 110.5 . . ?
O5 C8 H8B 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C12 O6 C9 109.0(3) . . ?
C12 O6 Mg1 125.7(2) . . ?
C9 O6 Mg1 124.8(2) . . ?
O6 C9 C10 105.7(3) . . ?
O6 C9 H9A 110.6 . . ?
C10 C9 H9A 110.6 . . ?
O6 C9 H9B 110.6 . . ?
C10 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
C9 C10 C11 103.0(3) . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C10 C11 C12 102.1(3) . . ?
C10 C11 H11A 111.4 . . ?
C12 C11 H11A 111.4 . . ?
C10 C11 H11B 111.4 . . ?
C12 C11 H11B 111.4 . . ?
H11A C11 H11B 109.2 . . ?
O6 C12 C11 105.4(3) . . ?
O6 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
O6 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C16 O7 C13 108.8(3) . . ?
C16 O7 Mg1 123.60(19) . . ?
C13 O7 Mg1 121.6(2) . . ?
O7 C13 C14 105.8(3) . . ?
O7 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
O7 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C15 C14 C13 103.2(3) . . ?
C15 C14 H14A 111.1 . . ?
C13 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
C13 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
C16 C15 C14 102.0(3) . . ?
C16 C15 H15A 111.4 . . ?
C14 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.2 . . ?
O7 C16 C15 104.6(3) . . ?
O7 C16 H16A 110.8 . . ?
C15 C16 H16A 110.8 . . ?
O7 C16 H16B 110.8 . . ?
C15 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
C17 O8 C20 108.7(3) . . ?
C17 O8 Mg1 127.1(3) . . ?
C20 O8 Mg1 124.1(2) . . ?
O8 C17 C18 103.4(4) . . ?
O8 C17 H17A 111.1 . . ?
C18 C17 H17A 111.1 . . ?
O8 C17 H17B 111.1 . . ?
C18 C17 H17B 111.1 . . ?
H17A C17 H17B 109.0 . . ?
C19 C18 C17 104.5(4) . . ?
C19 C18 H18A 110.9 . . ?
C17 C18 H18A 110.9 . . ?
C19 C18 H18B 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
C20 C19 C18 99.4(4) . . ?
C20 C19 H19A 111.9 . . ?
C18 C19 H19A 111.9 . . ?
C20 C19 H19B 111.9 . . ?
C18 C19 H19B 111.9 . . ?
H19A C19 H19B 109.6 . . ?
O8 C20 C19 108.8(4) . . ?
O8 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
O8 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C21 O9 C24 108.6(3) . . ?
C21 O9 Mg1 125.6(2) . . ?
C24 O9 Mg1 123.0(2) . . ?
O9 C21 C22 104.3(3) . . ?
O9 C21 H21A 110.9 . . ?
C22 C21 H21A 110.9 . . ?
O9 C21 H21B 110.9 . . ?
C22 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
C21 C22 C23 101.9(3) . . ?
C21 C22 H22A 111.4 . . ?
C23 C22 H22A 111.4 . . ?
C21 C22 H22B 111.4 . . ?
C23 C22 H22B 111.4 . . ?
H22A C22 H22B 109.3 . . ?
C24 C23 C22 103.4(3) . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.0 . . ?
O9 C24 C23 106.2(3) . . ?
O9 C24 H24A 110.5 . . ?
C23 C24 H24A 110.5 . . ?
O9 C24 H24B 110.5 . . ?
C23 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
C4S O1S C1S 101.8(5) . . ?
C2S C1S O1S 106.2(5) . . ?
C2S C1S H1SA 110.5 . . ?
O1S C1S H1SA 110.5 . . ?
C2S C1S H1SB 110.5 . . ?
O1S C1S H1SB 110.5 . . ?
H1SA C1S H1SB 108.7 . . ?
C3S C2S C1S 105.9(5) . . ?
C3S C2S H2SA 110.6 . . ?
C1S C2S H2SA 110.6 . . ?
C3S C2S H2SB 110.6 . . ?
C1S C2S H2SB 110.6 . . ?
H2SA C2S H2SB 108.7 . . ?
C2S C3S C4S 104.7(5) . . ?
C2S C3S H3SA 110.8 . . ?
C4S C3S H3SA 110.8 . . ?
C2S C3S H3SB 110.8 . . ?
C4S C3S H3SB 110.8 . . ?
H3SA C3S H3SB 108.9 . . ?
C3S C4S O1S 110.9(5) . . ?
C3S C4S H4SA 109.5 . . ?
O1S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
O1S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 108.1 . . ?
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
Co1 C2 1.759(4) . ?
Co1 C3 1.762(4) . ?
Co1 C1 1.770(4) . ?
Co1 C4 1.774(4) . ?
O1 C1 1.150(5) . ?
O2 C2 1.168(5) . ?
O3 C3 1.156(5) . ?
O4 C4 1.149(5) . ?
Mg1 O7 2.085(3) . ?
Mg1 O9 2.095(3) . ?
Mg1 O6 2.126(2) . ?
Mg1 O8 2.129(2) . ?
Mg1 O5 2.148(3) . ?
Mg1 Br1 2.5794(12) . ?
O5 C8 1.459(4) . ?
O5 C5 1.466(4) . ?
C5 C6 1.502(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.519(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.526(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O6 C12 1.453(4) . ?
O6 C9 1.468(4) . ?
C9 C10 1.502(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.516(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.520(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O7 C16 1.451(4) . ?
O7 C13 1.465(4) . ?
C13 C14 1.523(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.516(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.507(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O8 C17 1.453(5) . ?
O8 C20 1.467(5) . ?
C17 C18 1.546(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.534(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.487(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O9 C21 1.450(4) . ?
O9 C24 1.463(4) . ?
C21 C22 1.507(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O1S C4S 1.512(9) . ?
O1S C1S 1.538(8) . ?
C1S C2S 1.506(12) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.447(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.482(8) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
