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#$Date: 2022-07-06 10:57:15 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566978.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_1566978
loop_
_publ_author_name
'Parr, Joseph M.'
'White, Andrew J. P.'
'Crimmin, Mark R.'
_publ_section_title
;
 Magnesium-stabilised transition metal formyl complexes: structures,
 bonding, and ethenediolate formation.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6592
_journal_page_last               6598
_journal_paper_doi               10.1039/d2sc02063g
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C64 H84 Cr Mg2 N4 O6, C7 H8'
_chemical_formula_sum            'C71 H92 Cr Mg2 N4 O6'
_chemical_formula_weight         1198.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-15 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.2188(4)
_cell_length_b                   15.39140(16)
_cell_length_c                   12.77462(11)
_cell_measurement_reflns_used    6951
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.5620
_cell_measurement_theta_min      4.2660
_cell_volume                     6924.70(12)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3745
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.959
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14191
_diffrn_reflns_point_group_measured_fraction_full 0.731
_diffrn_reflns_point_group_measured_fraction_max 0.697
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.759
_diffrn_reflns_theta_min         3.814
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
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    1.149
_exptl_crystal_description       plates
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
; 
 Flack x determined using 2322 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.002(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         9749
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0536P)²+0.5382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.387
_reflns_Friedel_fraction_full    0.449
_reflns_Friedel_fraction_max     0.408
_reflns_number_gt                8954
_reflns_number_total             9749
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02063g2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 1566978--1566986.cif.'
_cod_database_code               1566978
_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. 
;
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
Cr1 Cr 0.67626(2) 0.68153(3) 0.23143(4) 0.04587(13) Uani 1 1 d . . . . .
Mg1 Mg 0.63492(2) 0.65273(6) 0.58429(7) 0.03378(17) Uani 1 1 d . . . . .
Mg2 Mg 0.60625(2) 0.85421(5) 0.47425(7) 0.03233(17) Uani 1 1 d . . . . .
H1 H 0.6159(10) 0.769(2) 0.549(3) 0.049(9) Uiso 1 1 d . . . . .
N1 N 0.59768(6) 0.59100(15) 0.68241(17) 0.0353(4) Uani 1 1 d . . . . .
C1 C 0.60718(8) 0.57579(19) 0.7811(2) 0.0385(6) Uani 1 1 d . . . . .
C2 C 0.64361(8) 0.5893(2) 0.8229(2) 0.0410(6) Uani 1 1 d . . . . .
H2A H 0.6450 0.5873 0.8971 0.049 Uiso 1 1 calc R U . . .
C3 C 0.67841(8) 0.6052(2) 0.7721(2) 0.0392(6) Uani 1 1 d . . . . .
N3 N 0.68151(6) 0.62331(15) 0.67057(18) 0.0348(4) Uani 1 1 d . . . . .
C4 C 0.57859(9) 0.5393(3) 0.8578(2) 0.0524(7) Uani 1 1 d . . . . .
H4A H 0.5620 0.5860 0.8826 0.079 Uiso 1 1 calc R U . . .
H4B H 0.5920 0.5134 0.9174 0.079 Uiso 1 1 calc R U . . .
H4C H 0.5633 0.4947 0.8230 0.079 Uiso 1 1 calc R U . . .
C5 C 0.71326(9) 0.6002(3) 0.8405(3) 0.0603(9) Uani 1 1 d . . . . .
H5A H 0.7237 0.6587 0.8504 0.090 Uiso 1 1 calc R U . . .
H5B H 0.7323 0.5631 0.8070 0.090 Uiso 1 1 calc R U . . .
H5C H 0.7064 0.5757 0.9087 0.090 Uiso 1 1 calc R U . . .
C6 C 0.56071(8) 0.56428(19) 0.6478(2) 0.0392(6) Uani 1 1 d . . . . .
C7 C 0.52844(8) 0.6155(2) 0.6686(2) 0.0434(6) Uani 1 1 d . . . . .
C8 C 0.49316(9) 0.5851(3) 0.6340(3) 0.0528(7) Uani 1 1 d . . . . .
H8A H 0.4711 0.6190 0.6469 0.063 Uiso 1 1 calc R U . . .
C9 C 0.48966(10) 0.5072(3) 0.5817(3) 0.0606(9) Uani 1 1 d . . . . .
H9A H 0.4653 0.4868 0.5612 0.073 Uiso 1 1 calc R U . . .
C10 C 0.52138(11) 0.4592(2) 0.5594(3) 0.0552(8) Uani 1 1 d . . . . .
H10A H 0.5188 0.4062 0.5220 0.066 Uiso 1 1 calc R U . . .
C11 C 0.55746(9) 0.48648(19) 0.5904(2) 0.0460(6) Uani 1 1 d . . . . .
C12 C 0.53042(7) 0.7031(2) 0.7232(2) 0.0433(6) Uani 1 1 d . . . . .
H12A H 0.5565 0.7098 0.7530 0.052 Uiso 1 1 calc R U . . .
C13 C 0.52388(10) 0.7769(2) 0.6463(3) 0.0534(7) Uani 1 1 d . . . . .
H13A H 0.5431 0.7745 0.5910 0.080 Uiso 1 1 calc R U . . .
H13B H 0.5258 0.8326 0.6832 0.080 Uiso 1 1 calc R U . . .
H13C H 0.4986 0.7712 0.6153 0.080 Uiso 1 1 calc R U . . .
C14 C 0.50188(11) 0.7114(3) 0.8133(3) 0.0655(9) Uani 1 1 d . . . . .
H14A H 0.4760 0.7072 0.7856 0.098 Uiso 1 1 calc R U . . .
H14B H 0.5052 0.7678 0.8479 0.098 Uiso 1 1 calc R U . . .
H14C H 0.5062 0.6647 0.8640 0.098 Uiso 1 1 calc R U . . .
C15 C 0.59225(11) 0.4327(2) 0.5626(3) 0.0535(7) Uani 1 1 d . . . . .
H15A H 0.6144 0.4732 0.5656 0.064 Uiso 1 1 calc R U . . .
C16 C 0.59984(17) 0.3631(4) 0.6423(4) 0.0875(14) Uani 1 1 d . . . . .
H16A H 0.6012 0.3893 0.7122 0.131 Uiso 1 1 calc R U . . .
H16B H 0.6240 0.3345 0.6263 0.131 Uiso 1 1 calc R U . . .
H16C H 0.5793 0.3202 0.6406 0.131 Uiso 1 1 calc R U . . .
C17 C 0.59143(18) 0.3964(4) 0.4521(4) 0.0926(15) Uani 1 1 d . . . . .
H17A H 0.5747 0.3455 0.4498 0.139 Uiso 1 1 calc R U . . .
H17B H 0.6172 0.3793 0.4313 0.139 Uiso 1 1 calc R U . . .
H17C H 0.5819 0.4409 0.4039 0.139 Uiso 1 1 calc R U . . .
C18 C 0.71894(7) 0.6184(2) 0.6252(2) 0.0388(6) Uani 1 1 d . . . . .
C19 C 0.73123(9) 0.5383(2) 0.5850(3) 0.0507(7) Uani 1 1 d . . . . .
C20 C 0.76766(11) 0.5331(2) 0.5421(3) 0.0606(9) Uani 1 1 d . . . . .
H20A H 0.7766 0.4790 0.5160 0.073 Uiso 1 1 calc R U . . .
C21 C 0.79096(9) 0.6052(3) 0.5370(3) 0.0589(9) Uani 1 1 d . . . . .
H21A H 0.8157 0.6006 0.5081 0.071 Uiso 1 1 calc R U . . .
C22 C 0.77812(8) 0.6828(2) 0.5738(3) 0.0527(7) Uani 1 1 d . . . . .
H22A H 0.7942 0.7323 0.5694 0.063 Uiso 1 1 calc R U . . .
C23 C 0.74200(8) 0.6919(2) 0.6179(2) 0.0427(6) Uani 1 1 d . . . . .
C24 C 0.70640(12) 0.4574(2) 0.5872(5) 0.0763(13) Uani 1 1 d . . . . .
H24A H 0.6799 0.4762 0.6043 0.092 Uiso 1 1 calc R U . . .
C25 C 0.7195(2) 0.3956(3) 0.6738(6) 0.114(2) Uani 1 1 d . . . . .
H25A H 0.7466 0.3832 0.6652 0.171 Uiso 1 1 calc R U . . .
H25B H 0.7051 0.3413 0.6694 0.171 Uiso 1 1 calc R U . . .
H25C H 0.7152 0.4226 0.7422 0.171 Uiso 1 1 calc R U . . .
C26 C 0.70530(19) 0.4122(3) 0.4828(7) 0.1028(19) Uani 1 1 d . . . . .
H26A H 0.6977 0.4536 0.4285 0.154 Uiso 1 1 calc R U . . .
H26B H 0.6870 0.3644 0.4855 0.154 Uiso 1 1 calc R U . . .
H26C H 0.7306 0.3891 0.4665 0.154 Uiso 1 1 calc R U . . .
C27 C 0.72895(9) 0.7802(2) 0.6565(3) 0.0506(7) Uani 1 1 d . . . . .
H27A H 0.7041 0.7718 0.6930 0.061 Uiso 1 1 calc R U . . .
C28 C 0.72226(11) 0.8417(2) 0.5656(3) 0.0623(9) Uani 1 1 d . . . . .
H28A H 0.7463 0.8522 0.5291 0.093 Uiso 1 1 calc R U . . .
H28B H 0.7122 0.8968 0.5920 0.093 Uiso 1 1 calc R U . . .
H28C H 0.7040 0.8157 0.5170 0.093 Uiso 1 1 calc R U . . .
C29 C 0.75661(13) 0.8206(3) 0.7353(4) 0.0757(10) Uani 1 1 d . . . . .
H29A H 0.7617 0.7790 0.7916 0.114 Uiso 1 1 calc R U . . .
H29B H 0.7454 0.8734 0.7649 0.114 Uiso 1 1 calc R U . . .
H29C H 0.7804 0.8353 0.6998 0.114 Uiso 1 1 calc R U . . .
N31 N 0.60440(6) 0.96336(14) 0.56415(17) 0.0334(4) Uani 1 1 d . . . . .
C31 C 0.57309(8) 1.01183(17) 0.5706(2) 0.0388(5) Uani 1 1 d . . . . .
C32 C 0.53908(8) 0.9924(2) 0.5182(3) 0.0448(6) Uani 1 1 d . . . . .
H32A H 0.5172 1.0208 0.5449 0.054 Uiso 1 1 calc R U . . .
N33 N 0.55854(6) 0.88405(15) 0.39269(18) 0.0363(5) Uani 1 1 d . . . . .
C33 C 0.53257(8) 0.9380(2) 0.4333(3) 0.0439(6) Uani 1 1 d . . . . .
C34 C 0.57293(10) 1.0951(2) 0.6340(3) 0.0539(7) Uani 1 1 d . . . . .
H34A H 0.5862 1.0854 0.7005 0.081 Uiso 1 1 calc R U . . .
H34B H 0.5467 1.1126 0.6480 0.081 Uiso 1 1 calc R U . . .
H34C H 0.5859 1.1410 0.5946 0.081 Uiso 1 1 calc R U . . .
C35 C 0.49348(10) 0.9423(3) 0.3840(4) 0.0692(11) Uani 1 1 d . . . . .
H35A H 0.4956 0.9654 0.3128 0.104 Uiso 1 1 calc R U . . .
H35B H 0.4771 0.9804 0.4258 0.104 Uiso 1 1 calc R U . . .
H35C H 0.4824 0.8839 0.3815 0.104 Uiso 1 1 calc R U . . .
C36 C 0.63706(7) 0.99164(18) 0.6234(2) 0.0398(6) Uani 1 1 d . . . . .
C37 C 0.64301(7) 0.9558(2) 0.7238(3) 0.0456(6) Uani 1 1 d . . . . .
C38 C 0.67389(9) 0.9862(3) 0.7820(3) 0.0644(10) Uani 1 1 d . . . . .
H38A H 0.6782 0.9637 0.8503 0.077 Uiso 1 1 calc R U . . .
C39 C 0.69807(11) 1.0477(3) 0.7426(4) 0.0778(13) Uani 1 1 d . . . . .
H39A H 0.7185 1.0685 0.7843 0.093 Uiso 1 1 calc R U . . .
C40 C 0.69307(10) 1.0794(3) 0.6434(5) 0.0720(12) Uani 1 1 d . . . . .
H40A H 0.7106 1.1207 0.6167 0.086 Uiso 1 1 calc R U . . .
C41 C 0.66230(9) 1.0519(2) 0.5795(3) 0.0522(8) Uani 1 1 d . . . . .
C42 C 0.61678(9) 0.8878(2) 0.7693(2) 0.0480(7) Uani 1 1 d . . . . .
H42A H 0.6077 0.8519 0.7091 0.058 Uiso 1 1 calc R U . . .
C43 C 0.63517(13) 0.8250(3) 0.8465(4) 0.0763(12) Uani 1 1 d . . . . .
H43A H 0.6582 0.8002 0.8152 0.114 Uiso 1 1 calc R U . . .
H43B H 0.6173 0.7781 0.8631 0.114 Uiso 1 1 calc R U . . .
H43C H 0.6419 0.8561 0.9108 0.114 Uiso 1 1 calc R U . . .
C44 C 0.58181(11) 0.9268(3) 0.8186(3) 0.0601(8) Uani 1 1 d . . . . .
H44A H 0.5894 0.9699 0.8711 0.090 Uiso 1 1 calc R U . . .
H44B H 0.5669 0.8809 0.8522 0.090 Uiso 1 1 calc R U . . .
H44C H 0.5664 0.9550 0.7644 0.090 Uiso 1 1 calc R U . . .
C45 C 0.65831(11) 1.0827(2) 0.4684(4) 0.0635(9) Uani 1 1 d . . . . .
H45A H 0.6322 1.0677 0.4437 0.076 Uiso 1 1 calc R U . . .
C46 C 0.6634(3) 1.1813(3) 0.4587(7) 0.122(3) Uani 1 1 d . . . . .
H46A H 0.6470 1.2106 0.5096 0.183 Uiso 1 1 calc R U . . .
H46B H 0.6565 1.1998 0.3878 0.183 Uiso 1 1 calc R U . . .
H46C H 0.6900 1.1965 0.4725 0.183 Uiso 1 1 calc R U . . .
C47 C 0.68661(14) 1.0375(4) 0.3976(4) 0.0811(12) Uani 1 1 d . . . . .
H47A H 0.7123 1.0445 0.4262 0.122 Uiso 1 1 calc R U . . .
H47B H 0.6855 1.0631 0.3275 0.122 Uiso 1 1 calc R U . . .
H47C H 0.6804 0.9755 0.3935 0.122 Uiso 1 1 calc R U . . .
C48 C 0.55238(8) 0.8534(2) 0.2875(2) 0.0419(6) Uani 1 1 d . . . . .
C49 C 0.56663(11) 0.9039(2) 0.2050(3) 0.0544(8) Uani 1 1 d . . . . .
C50 C 0.56047(14) 0.8753(3) 0.1032(3) 0.0695(11) Uani 1 1 d . . . . .
H50A H 0.5695 0.9091 0.0462 0.083 Uiso 1 1 calc R U . . .
C51 C 0.54147(15) 0.7988(3) 0.0833(3) 0.0744(11) Uani 1 1 d . . . . .
H51A H 0.5374 0.7805 0.0132 0.089 Uiso 1 1 calc R U . . .
C52 C 0.52846(12) 0.7493(3) 0.1642(3) 0.0622(9) Uani 1 1 d . . . . .
H52A H 0.5156 0.6965 0.1496 0.075 Uiso 1 1 calc R U . . .
C53 C 0.53369(9) 0.7748(2) 0.2679(2) 0.0459(7) Uani 1 1 d . . . . .
C54 C 0.58782(14) 0.9887(3) 0.2241(3) 0.0705(10) Uani 1 1 d . . . . .
H54A H 0.5981 0.9861 0.2970 0.085 Uiso 1 1 calc R U . . .
C55 C 0.5615(2) 1.0661(3) 0.2191(6) 0.1024(18) Uani 1 1 d . . . . .
H55A H 0.5514 1.0719 0.1479 0.154 Uiso 1 1 calc R U . . .
H55B H 0.5755 1.1188 0.2377 0.154 Uiso 1 1 calc R U . . .
H55C H 0.5404 1.0578 0.2683 0.154 Uiso 1 1 calc R U . . .
C56 C 0.62177(17) 1.0016(4) 0.1508(5) 0.0970(17) Uani 1 1 d . . . . .
H56A H 0.6376 0.9493 0.1513 0.146 Uiso 1 1 calc R U . . .
H56B H 0.6368 1.0514 0.1747 0.146 Uiso 1 1 calc R U . . .
H56C H 0.6126 1.0125 0.0796 0.146 Uiso 1 1 calc R U . . .
C57 C 0.52087(10) 0.7162(2) 0.3561(3) 0.0513(7) Uani 1 1 d . . . . .
H57A H 0.5209 0.7508 0.4223 0.062 Uiso 1 1 calc R U . . .
C58 C 0.54823(13) 0.6415(3) 0.3691(3) 0.0713(11) Uani 1 1 d . . . . .
H58A H 0.5485 0.6064 0.3050 0.107 Uiso 1 1 calc R U . . .
H58B H 0.5402 0.6054 0.4282 0.107 Uiso 1 1 calc R U . . .
H58C H 0.5738 0.6642 0.3823 0.107 Uiso 1 1 calc R U . . .
C59 C 0.48071(13) 0.6808(4) 0.3392(4) 0.0822(13) Uani 1 1 d . . . . .
H59A H 0.4637 0.7285 0.3194 0.123 Uiso 1 1 calc R U . . .
H59B H 0.4716 0.6540 0.4041 0.123 Uiso 1 1 calc R U . . .
H59C H 0.4811 0.6372 0.2833 0.123 Uiso 1 1 calc R U . . .
C61 C 0.6575(2) 0.6015(8) 0.3492(5) 0.065(2) Uani 0.616(16) 1 d . U P A 1
H61A H 0.6549 0.5424 0.3289 0.078 Uiso 0.616(16) 1 calc R U P A 1
C61' C 0.6629(3) 0.6419(9) 0.3597(8) 0.045(2) Uiso 0.384(16) 1 d . U P A 2
O61 O 0.64929(7) 0.61556(16) 0.43962(16) 0.0475(5) Uani 1 1 d . . . . .
C62 C 0.65184(17) 0.7698(5) 0.2992(4) 0.0444(15) Uani 0.616(16) 1 d . U P A 1
C62' C 0.6621(4) 0.8039(10) 0.2860(9) 0.054(3) Uiso 0.384(16) 1 d . U P A 2
H62A H 0.6738 0.8504 0.2492 0.065 Uiso 0.384(16) 1 calc R U P A 2
O62 O 0.64172(6) 0.82607(15) 0.35595(17) 0.0472(5) Uani 1 1 d . . . . .
C63 C 0.69000(12) 0.7470(3) 0.1106(3) 0.0612(9) Uani 1 1 d . . . . .
O63 O 0.69825(12) 0.7877(3) 0.0402(3) 0.1001(13) Uani 1 1 d . . . . .
C64 C 0.69898(11) 0.5792(3) 0.1739(3) 0.0634(9) Uani 1 1 d . . . . .
O64 O 0.71187(10) 0.5186(2) 0.1383(4) 0.1019(13) Uani 1 1 d . . . . .
C65 C 0.72260(12) 0.7111(3) 0.2981(3) 0.0595(9) Uani 1 1 d . . . . .
O65 O 0.75038(11) 0.7314(3) 0.3367(3) 0.0857(9) Uani 1 1 d . . . . .
C66 C 0.62967(12) 0.6504(3) 0.1656(3) 0.0681(10) Uani 1 1 d . . . . .
O66 O 0.60241(10) 0.6282(3) 0.1248(4) 0.1000(12) Uani 1 1 d . . . . .
C70 C 0.3823(4) 0.6275(11) 0.6648(13) 0.132(5) Uani 0.535(11) 1 d D U P B 2
H70A H 0.3833 0.5644 0.6555 0.199 Uiso 0.535(11) 1 calc R U P B 2
H70B H 0.3613 0.6424 0.7118 0.199 Uiso 0.535(11) 1 calc R U P B 2
H70C H 0.4062 0.6478 0.6953 0.199 Uiso 0.535(11) 1 calc R U P B 2
C71 C 0.3764(2) 0.6693(5) 0.5636(7) 0.093(3) Uani 0.535(11) 1 d DG . P B 2
C72 C 0.3946(2) 0.7476(5) 0.5426(8) 0.101(5) Uani 0.535(11) 1 d DG U P B 2
H72A H 0.4118 0.7715 0.5921 0.121 Uiso 0.535(11) 1 calc R U P B 2
C73 C 0.3875(3) 0.7909(6) 0.4491(9) 0.144(7) Uani 0.535(11) 1 d G . P B 2
H73A H 0.3999 0.8444 0.4347 0.173 Uiso 0.535(11) 1 calc R U P B 2
C74 C 0.3624(3) 0.7559(8) 0.3766(7) 0.142(6) Uani 0.535(11) 1 d G U P B 2
H74A H 0.3576 0.7856 0.3127 0.170 Uiso 0.535(11) 1 calc R U P B 2
C75 C 0.3443(3) 0.6776(8) 0.3976(7) 0.126(5) Uani 0.535(11) 1 d G U P B 2
H75A H 0.3271 0.6537 0.3480 0.151 Uiso 0.535(11) 1 calc R U P B 2
C76 C 0.3513(2) 0.6343(5) 0.4911(8) 0.115(5) Uani 0.535(11) 1 d DG U P B 2
H76A H 0.3389 0.5808 0.5054 0.138 Uiso 0.535(11) 1 calc R U P B 2
C70' C 0.3771(6) 0.7965(12) 0.3705(15) 0.121(6) Uiso 0.465(11) 1 d D U P B 1
H70D H 0.3614 0.7776 0.3114 0.181 Uiso 0.465(11) 1 calc R U P B 1
H70E H 0.4037 0.8009 0.3480 0.181 Uiso 0.465(11) 1 calc R U P B 1
H70F H 0.3684 0.8534 0.3950 0.181 Uiso 0.465(11) 1 calc R U P B 1
C71' C 0.3741(3) 0.7332(5) 0.4558(6) 0.073(3) Uiso 0.465(11) 1 d DG . P B 1
C72' C 0.3550(3) 0.6549(6) 0.4434(7) 0.111(5) Uiso 0.465(11) 1 d DG U P B 1
H72B H 0.3435 0.6411 0.3783 0.133 Uiso 0.465(11) 1 calc R U P B 1
C73' C 0.3527(4) 0.5967(6) 0.5264(9) 0.129(6) Uiso 0.465(11) 1 d G U P B 1
H73B H 0.3396 0.5432 0.5180 0.155 Uiso 0.465(11) 1 calc R U P B 1
C74' C 0.3696(3) 0.6169(6) 0.6218(7) 0.112(5) Uiso 0.465(11) 1 d G U P B 1
H74B H 0.3680 0.5771 0.6785 0.134 Uiso 0.465(11) 1 calc R U P B 1
C75' C 0.3887(3) 0.6952(7) 0.6341(6) 0.100(4) Uiso 0.465(11) 1 d G . P B 1
H75B H 0.4002 0.7090 0.6993 0.120 Uiso 0.465(11) 1 calc R U P B 1
C76' C 0.3910(3) 0.7534(6) 0.5511(7) 0.115(7) Uiso 0.465(11) 1 d DG U P B 1
H76B H 0.4040 0.8069 0.5596 0.138 Uiso 0.465(11) 1 calc R U P B 1
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'
Cr Cr -0.1635 2.4439 '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
C61' Cr1 C65 84.1(4) . . ?
C62 Cr1 C65 90.8(2) . . ?
C61' Cr1 C66 95.3(4) . . ?
C62 Cr1 C66 89.5(2) . . ?
C65 Cr1 C66 179.2(2) . . ?
C61' Cr1 C63 167.7(4) . . ?
C62 Cr1 C63 96.4(3) . . ?
C65 Cr1 C63 91.05(17) . . ?
C66 Cr1 C63 89.66(18) . . ?
C61' Cr1 C64 100.3(4) . . ?
C62 Cr1 C64 172.5(3) . . ?
C65 Cr1 C64 90.59(16) . . ?
C66 Cr1 C64 89.05(18) . . ?
C63 Cr1 C64 91.02(19) . . ?
C62 Cr1 C61 87.0(3) . . ?
C65 Cr1 C61 95.2(3) . . ?
C66 Cr1 C61 84.0(3) . . ?
C63 Cr1 C61 172.8(3) . . ?
C64 Cr1 C61 85.5(3) . . ?
C61' Cr1 C62' 86.5(5) . . ?
C65 Cr1 C62' 80.7(4) . . ?
C66 Cr1 C62' 99.8(4) . . ?
C63 Cr1 C62' 81.6(5) . . ?
C64 Cr1 C62' 168.4(5) . . ?
O61 Mg1 N3 103.51(10) . . ?
O61 Mg1 N1 126.52(10) . . ?
N3 Mg1 N1 94.70(10) . . ?
O61 Mg1 Mg2 87.47(7) . . ?
N3 Mg1 Mg2 129.80(7) . . ?
N1 Mg1 Mg2 117.73(7) . . ?
O62 Mg2 N33 100.22(10) . . ?
O62 Mg2 N31 128.49(10) . . ?
N33 Mg2 N31 94.38(9) . . ?
O62 Mg2 Mg1 86.14(7) . . ?
N33 Mg2 Mg1 129.51(7) . . ?
N31 Mg2 Mg1 120.41(7) . . ?
C1 N1 C6 118.1(2) . . ?
C1 N1 Mg1 120.19(19) . . ?
C6 N1 Mg1 121.69(17) . . ?
N1 C1 C2 124.4(2) . . ?
N1 C1 C4 120.9(3) . . ?
C2 C1 C4 114.6(2) . . ?
C1 C2 C3 130.2(2) . . ?
N3 C3 C2 123.8(3) . . ?
N3 C3 C5 120.6(3) . . ?
C2 C3 C5 115.6(3) . . ?
C3 N3 C18 117.1(2) . . ?
C3 N3 Mg1 120.66(19) . . ?
C18 N3 Mg1 122.19(18) . . ?
C7 C6 C11 120.6(3) . . ?
C7 C6 N1 120.9(3) . . ?
C11 C6 N1 118.5(3) . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 C12 118.8(3) . . ?
C6 C7 C12 123.1(2) . . ?
C9 C8 C7 121.6(3) . . ?
C10 C9 C8 119.8(3) . . ?
C9 C10 C11 121.4(3) . . ?
C10 C11 C6 118.5(3) . . ?
C10 C11 C15 120.2(3) . . ?
C6 C11 C15 121.3(3) . . ?
C13 C12 C7 111.1(3) . . ?
C13 C12 C14 108.9(3) . . ?
C7 C12 C14 112.9(3) . . ?
C16 C15 C17 111.8(4) . . ?
C16 C15 C11 111.9(3) . . ?
C17 C15 C11 113.7(4) . . ?
C23 C18 C19 120.5(3) . . ?
C23 C18 N3 121.1(3) . . ?
C19 C18 N3 118.3(3) . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 C24 119.2(3) . . ?
C18 C19 C24 122.3(3) . . ?
C21 C20 C19 121.2(3) . . ?
C22 C21 C20 119.4(3) . . ?
C21 C22 C23 122.0(3) . . ?
C18 C23 C22 118.4(3) . . ?
C18 C23 C27 121.9(2) . . ?
C22 C23 C27 119.7(3) . . ?
C26 C24 C19 112.2(4) . . ?
C26 C24 C25 111.1(4) . . ?
C19 C24 C25 110.4(5) . . ?
C28 C27 C23 111.0(3) . . ?
C28 C27 C29 110.4(3) . . ?
C23 C27 C29 112.6(3) . . ?
C31 N31 C36 117.2(2) . . ?
C31 N31 Mg2 121.50(18) . . ?
C36 N31 Mg2 121.26(16) . . ?
N31 C31 C32 123.8(3) . . ?
N31 C31 C34 120.6(3) . . ?
C32 C31 C34 115.6(3) . . ?
C33 C32 C31 129.9(3) . . ?
C33 N33 C48 117.5(2) . . ?
C33 N33 Mg2 120.43(19) . . ?
C48 N33 Mg2 121.96(18) . . ?
N33 C33 C32 124.3(2) . . ?
N33 C33 C35 119.1(3) . . ?
C32 C33 C35 116.6(3) . . ?
C41 C36 C37 121.9(3) . . ?
C41 C36 N31 119.6(3) . . ?
C37 C36 N31 118.5(2) . . ?
C38 C37 C36 117.9(3) . . ?
C38 C37 C42 120.2(3) . . ?
C36 C37 C42 122.0(3) . . ?
C39 C38 C37 121.3(4) . . ?
C40 C39 C38 120.4(3) . . ?
C39 C40 C41 121.6(4) . . ?
C36 C41 C40 116.8(4) . . ?
C36 C41 C45 121.8(3) . . ?
C40 C41 C45 121.3(3) . . ?
C44 C42 C37 112.6(3) . . ?
C44 C42 C43 109.3(3) . . ?
C37 C42 C43 115.3(3) . . ?
C41 C45 C47 110.9(4) . . ?
C41 C45 C46 112.2(5) . . ?
C47 C45 C46 109.2(4) . . ?
C53 C48 C49 120.9(3) . . ?
C53 C48 N33 121.4(3) . . ?
C49 C48 N33 117.7(3) . . ?
C50 C49 C48 118.1(3) . . ?
C50 C49 C54 119.8(3) . . ?
C48 C49 C54 122.0(3) . . ?
C51 C50 C49 121.2(4) . . ?
C52 C51 C50 120.1(3) . . ?
C51 C52 C53 121.3(4) . . ?
C52 C53 C48 118.4(3) . . ?
C52 C53 C57 120.1(3) . . ?
C48 C53 C57 121.5(3) . . ?
C55 C54 C49 111.6(4) . . ?
C55 C54 C56 110.5(4) . . ?
C49 C54 C56 113.3(4) . . ?
C58 C57 C53 110.2(3) . . ?
C58 C57 C59 109.5(4) . . ?
C53 C57 C59 112.5(3) . . ?
O61 C61 Cr1 132.0(9) . . ?
O61 C61' Cr1 171.3(8) . . ?
C61' O61 Mg1 142.3(7) . . ?
C61 O61 Mg1 173.6(6) . . ?
O62 C62 Cr1 167.4(5) . . ?
O62 C62' Cr1 131.0(13) . . ?
C62 O62 Mg2 143.7(4) . . ?
C62' O62 Mg2 175.8(9) . . ?
O63 C63 Cr1 178.3(4) . . ?
O64 C64 Cr1 178.6(4) . . ?
O65 C65 Cr1 177.9(4) . . ?
O66 C66 Cr1 177.0(4) . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C70 119.2(7) . . ?
C76 C71 C70 120.7(7) . . ?
C71 C72 C73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C73 C74 C75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C72' C71' C76' 120.0 . . ?
C72' C71' C70' 121.8(7) . . ?
C76' C71' C70' 118.2(7) . . ?
C73' C72' C71' 120.0 . . ?
C72' C73' C74' 120.0 . . ?
C73' C74' C75' 120.0 . . ?
C76' C75' C74' 120.0 . . ?
C75' C76' C71' 120.0 . . ?
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
Cr1 C61' 1.811(10) . ?
Cr1 C62 1.826(5) . ?
Cr1 C65 1.896(4) . ?
Cr1 C66 1.905(5) . ?
Cr1 C63 1.906(4) . ?
Cr1 C64 1.913(4) . ?
Cr1 C61 2.053(8) . ?
Cr1 C62' 2.069(12) . ?
Mg1 O61 2.000(2) . ?
Mg1 N3 2.028(2) . ?
Mg1 N1 2.048(2) . ?
Mg1 Mg2 3.5515(11) . ?
Mg2 O62 2.008(2) . ?
Mg2 N33 2.030(2) . ?
Mg2 N31 2.036(2) . ?
N1 C1 1.326(3) . ?
N1 C6 1.435(3) . ?
C1 C2 1.405(4) . ?
C1 C4 1.513(4) . ?
C2 C3 1.408(4) . ?
C3 N3 1.331(4) . ?
C3 C5 1.509(4) . ?
N3 C18 1.442(3) . ?
C6 C7 1.409(5) . ?
C6 C11 1.409(4) . ?
C7 C8 1.399(4) . ?
C7 C12 1.520(5) . ?
C8 C9 1.378(6) . ?
C9 C10 1.369(6) . ?
C10 C11 1.396(5) . ?
C11 C15 1.521(5) . ?
C12 C13 1.518(5) . ?
C12 C14 1.534(5) . ?
C15 C16 1.501(6) . ?
C15 C17 1.518(6) . ?
C18 C23 1.395(4) . ?
C18 C19 1.403(5) . ?
C19 C20 1.397(5) . ?
C19 C24 1.522(5) . ?
C20 C21 1.382(6) . ?
C21 C22 1.361(6) . ?
C22 C23 1.398(4) . ?
C23 C27 1.517(5) . ?
C24 C26 1.505(9) . ?
C24 C25 1.530(9) . ?
C27 C28 1.516(6) . ?
C27 C29 1.533(5) . ?
N31 C31 1.334(3) . ?
N31 C36 1.444(4) . ?
C31 C32 1.404(4) . ?
C31 C34 1.516(4) . ?
C32 C33 1.390(5) . ?
N33 C33 1.340(4) . ?
N33 C48 1.441(4) . ?
C33 C35 1.515(4) . ?
C36 C41 1.402(4) . ?
C36 C37 1.411(5) . ?
C37 C38 1.398(4) . ?
C37 C42 1.512(5) . ?
C38 C39 1.370(7) . ?
C39 C40 1.368(8) . ?
C40 C41 1.421(6) . ?
C41 C45 1.503(7) . ?
C42 C44 1.508(5) . ?
C42 C43 1.525(6) . ?
C45 C47 1.516(6) . ?
C45 C46 1.533(6) . ?
C48 C53 1.400(5) . ?
C48 C49 1.402(5) . ?
C49 C50 1.390(5) . ?
C49 C54 1.523(6) . ?
C50 C51 1.378(6) . ?
C51 C52 1.362(6) . ?
C52 C53 1.394(5) . ?
C53 C57 1.512(5) . ?
C54 C55 1.511(7) . ?
C54 C56 1.532(8) . ?
C57 C58 1.509(6) . ?
C57 C59 1.531(5) . ?
C61 O61 1.211(8) . ?
C61' O61 1.199(10) . ?
C62 O62 1.184(6) . ?
C62' O62 1.196(12) . ?
C63 O63 1.133(5) . ?
C64 O64 1.132(5) . ?
C65 O65 1.140(6) . ?
C66 O66 1.144(6) . ?
C70 C71 1.459(16) . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C70' C71' 1.466(17) . ?
C71' C72' 1.3900 . ?
C71' C76' 1.3900 . ?
C72' C73' 1.3900 . ?
C73' C74' 1.3900 . ?
C74' C75' 1.3900 . ?
C75' C76' 1.3900 . ?
