#------------------------------------------------------------------------------
#$Date: 2022-07-06 10:57:15 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566979.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_1566979
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 Mg2 N4 O6 W, C7 H8'
_chemical_formula_sum            'C71 H92 Mg2 N4 O6 W'
_chemical_formula_weight         1329.95
_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   geom
_audit_creation_method           SHELXL-2018/3
_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                   35.3464(8)
_cell_length_b                   15.4039(3)
_cell_length_c                   12.8690(3)
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.8280
_cell_measurement_theta_min      4.2490
_cell_volume                     7006.8(3)
_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 0.988
_diffrn_measured_fraction_theta_max 0.962
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14631
_diffrn_reflns_point_group_measured_fraction_full 0.682
_diffrn_reflns_point_group_measured_fraction_max 0.654
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.525
_diffrn_reflns_theta_min         4.250
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.624
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
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    1.261
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.698
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
;
_refine_ls_abs_structure_Flack   -0.042(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         9229
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0427
_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)+(0.0549P)²+1.4661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.299
_reflns_Friedel_fraction_full    0.344
_reflns_Friedel_fraction_max     0.316
_reflns_number_gt                7525
_reflns_number_total             9229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02063g2.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 1566978--1566986.cif.'
_cod_database_code               1566979
_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'
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
W1 W 0.32294(2) 0.31724(2) 0.76956(4) 0.04936(11) Uani 1 1 d . . . . .
Mg1 Mg 0.36557(6) 0.35164(15) 0.41435(19) 0.0382(5) Uani 1 1 d . . . . .
Mg2 Mg 0.39404(6) 0.14593(15) 0.5221(2) 0.0386(5) Uani 1 1 d . . . . .
N1 N 0.40263(19) 0.4121(5) 0.3165(6) 0.0402(15) Uani 1 1 d . . . . .
C1 C 0.3932(2) 0.4274(6) 0.2178(7) 0.0403(18) Uani 1 1 d . . . . .
C2 C 0.3566(2) 0.4147(5) 0.1777(6) 0.0449(17) Uani 1 1 d . . . . .
H2A H 0.355006 0.416466 0.103992 0.054 Uiso 1 1 calc R U . . .
C3 C 0.3218(2) 0.3997(6) 0.2287(7) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.3193(2) 0.3813(5) 0.3303(6) 0.0406(17) Uani 1 1 d . . . . .
C4 C 0.4217(3) 0.4651(7) 0.1420(7) 0.060(2) Uani 1 1 d . . . . .
H4A H 0.434324 0.417745 0.104756 0.090 Uiso 1 1 calc R U . . .
H4B H 0.440543 0.499087 0.180205 0.090 Uiso 1 1 calc R U . . .
H4C H 0.408616 0.502612 0.092135 0.090 Uiso 1 1 calc R U . . .
C5 C 0.2871(3) 0.4048(9) 0.1612(9) 0.066(3) Uani 1 1 d . . . . .
H5A H 0.274233 0.348387 0.160878 0.099 Uiso 1 1 calc R U . . .
H5B H 0.294477 0.420123 0.090167 0.099 Uiso 1 1 calc R U . . .
H5C H 0.269899 0.449165 0.188650 0.099 Uiso 1 1 calc R U . . .
C6 C 0.4398(2) 0.4390(5) 0.3506(6) 0.0405(15) Uani 1 1 d . . . . .
C7 C 0.4713(2) 0.3857(5) 0.3283(6) 0.0460(17) Uani 1 1 d . . . . .
C8 C 0.5067(2) 0.4157(6) 0.3623(7) 0.0534(19) Uani 1 1 d . . . . .
H8A H 0.528608 0.381635 0.348848 0.064 Uiso 1 1 calc R U . . .
C9 C 0.5106(3) 0.4936(6) 0.4148(8) 0.063(2) Uani 1 1 d . . . . .
H9A H 0.534979 0.513314 0.434931 0.076 Uiso 1 1 calc R U . . .
C10 C 0.4797(3) 0.5418(6) 0.4376(7) 0.057(2) Uani 1 1 d . . . . .
H10A H 0.482744 0.594389 0.475265 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4431(2) 0.5160(5) 0.4069(6) 0.0493(18) Uani 1 1 d . . . . .
C12 C 0.46887(18) 0.2985(4) 0.2753(11) 0.0473(15) Uani 1 1 d . . . . .
H12A H 0.442721 0.292471 0.246465 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4752(2) 0.2255(6) 0.3490(8) 0.056(2) Uani 1 1 d . . . . .
H13A H 0.454318 0.223325 0.399112 0.084 Uiso 1 1 calc R U . . .
H13B H 0.499081 0.234434 0.386015 0.084 Uiso 1 1 calc R U . . .
H13C H 0.476252 0.170743 0.310379 0.084 Uiso 1 1 calc R U . . .
C14 C 0.4970(3) 0.2909(8) 0.1836(9) 0.071(3) Uani 1 1 d . . . . .
H14A H 0.522810 0.299998 0.208992 0.106 Uiso 1 1 calc R U . . .
H14B H 0.490954 0.334940 0.131149 0.106 Uiso 1 1 calc R U . . .
H14C H 0.494965 0.233012 0.152545 0.106 Uiso 1 1 calc R U . . .
C15 C 0.4090(3) 0.5712(6) 0.4346(8) 0.058(2) Uani 1 1 d . . . . .
H15A H 0.386606 0.531696 0.431286 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4021(5) 0.6410(9) 0.3558(11) 0.101(5) Uani 1 1 d . . . . .
H16A H 0.397776 0.614633 0.287572 0.152 Uiso 1 1 calc R U . . .
H16B H 0.424172 0.679401 0.352364 0.152 Uiso 1 1 calc R U . . .
H16C H 0.379772 0.674804 0.376069 0.152 Uiso 1 1 calc R U . . .
C17 C 0.4103(4) 0.6066(9) 0.5455(9) 0.088(4) Uani 1 1 d . . . . .
H17A H 0.427127 0.657008 0.548250 0.133 Uiso 1 1 calc R U . . .
H17B H 0.419702 0.561432 0.592530 0.133 Uiso 1 1 calc R U . . .
H17C H 0.384751 0.623911 0.566916 0.133 Uiso 1 1 calc R U . . .
C18 C 0.2820(2) 0.3864(6) 0.3756(7) 0.0430(19) Uani 1 1 d . . . . .
C19 C 0.2698(3) 0.4669(6) 0.4168(8) 0.058(2) Uani 1 1 d . . . . .
C20 C 0.2339(3) 0.4718(6) 0.4593(8) 0.063(2) Uani 1 1 d . . . . .
H20A H 0.225378 0.525706 0.486515 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2099(2) 0.4010(6) 0.4635(8) 0.063(2) Uani 1 1 d . . . . .
H21A H 0.185347 0.406339 0.492566 0.075 Uiso 1 1 calc R U . . .
C22 C 0.2225(2) 0.3213(6) 0.4243(8) 0.057(2) Uani 1 1 d . . . . .
H22A H 0.206274 0.272210 0.427081 0.068 Uiso 1 1 calc R U . . .
C23 C 0.2584(2) 0.3131(5) 0.3813(7) 0.0471(17) Uani 1 1 d . . . . .
C24 C 0.2951(3) 0.5457(6) 0.4170(11) 0.077(3) Uani 1 1 d . . . . .
H24A H 0.321505 0.525734 0.402124 0.093 Uiso 1 1 calc R U . . .
C25 C 0.2837(5) 0.6089(7) 0.3312(12) 0.106(5) Uani 1 1 d . . . . .
H25A H 0.256304 0.618189 0.333551 0.159 Uiso 1 1 calc R U . . .
H25B H 0.290740 0.584609 0.263532 0.159 Uiso 1 1 calc R U . . .
H25C H 0.296767 0.664319 0.341551 0.159 Uiso 1 1 calc R U . . .
C26 C 0.2957(4) 0.5924(7) 0.5188(14) 0.102(5) Uani 1 1 d . . . . .
H26A H 0.307540 0.555477 0.571590 0.153 Uiso 1 1 calc R U . . .
H26B H 0.269681 0.605937 0.539922 0.153 Uiso 1 1 calc R U . . .
H26C H 0.310108 0.646380 0.511796 0.153 Uiso 1 1 calc R U . . .
C27 C 0.2714(2) 0.2256(6) 0.3425(8) 0.056(2) Uani 1 1 d . . . . .
H27A H 0.295774 0.234349 0.304280 0.067 Uiso 1 1 calc R U . . .
C28 C 0.2792(3) 0.1655(6) 0.4324(9) 0.065(2) Uani 1 1 d . . . . .
H28A H 0.255751 0.155399 0.471138 0.098 Uiso 1 1 calc R U . . .
H28B H 0.298065 0.191852 0.478432 0.098 Uiso 1 1 calc R U . . .
H28C H 0.288883 0.110034 0.406064 0.098 Uiso 1 1 calc R U . . .
C29 C 0.2429(3) 0.1847(7) 0.2659(16) 0.082(3) Uani 1 1 d . . . . .
H29A H 0.237913 0.225486 0.209053 0.123 Uiso 1 1 calc R U . . .
H29B H 0.219233 0.171949 0.302462 0.123 Uiso 1 1 calc R U . . .
H29C H 0.253468 0.130879 0.237608 0.123 Uiso 1 1 calc R U . . .
N31 N 0.39568(15) 0.0389(4) 0.4299(5) 0.0372(12) Uani 1 1 d . . . . .
C31 C 0.42715(19) -0.0095(5) 0.4215(6) 0.0422(16) Uani 1 1 d . . . . .
C32 C 0.4610(2) 0.0093(5) 0.4738(7) 0.0508(19) Uani 1 1 d . . . . .
H32A H 0.482636 -0.019291 0.446772 0.061 Uiso 1 1 calc R U . . .
N33 N 0.44196(17) 0.1166(4) 0.6013(6) 0.0434(14) Uani 1 1 d . . . . .
C33 C 0.4680(2) 0.0627(6) 0.5583(7) 0.0522(19) Uani 1 1 d . . . . .
C34 C 0.4273(3) -0.0909(6) 0.3559(9) 0.063(2) Uani 1 1 d . . . . .
H34A H 0.410995 -0.082550 0.295254 0.094 Uiso 1 1 calc R U . . .
H34B H 0.417938 -0.139802 0.397256 0.094 Uiso 1 1 calc R U . . .
H34C H 0.453212 -0.103147 0.332816 0.094 Uiso 1 1 calc R U . . .
C35 C 0.5069(3) 0.0569(8) 0.6074(10) 0.079(3) Uani 1 1 d . . . . .
H35A H 0.504470 0.037715 0.679733 0.119 Uiso 1 1 calc R U . . .
H35B H 0.519093 0.114035 0.605531 0.119 Uiso 1 1 calc R U . . .
H35C H 0.522409 0.015066 0.568820 0.119 Uiso 1 1 calc R U . . .
C36 C 0.36306(19) 0.0114(5) 0.3721(7) 0.0478(18) Uani 1 1 d . . . . .
C37 C 0.35717(17) 0.0471(5) 0.2720(10) 0.0501(15) Uani 1 1 d . . . . .
C38 C 0.3260(3) 0.0202(8) 0.2131(9) 0.070(3) Uani 1 1 d . . . . .
H38A H 0.321842 0.044235 0.146070 0.084 Uiso 1 1 calc R U . . .
C39 C 0.3013(3) -0.0412(7) 0.2524(11) 0.075(4) Uani 1 1 d . . . . .
H39A H 0.280901 -0.061425 0.210984 0.090 Uiso 1 1 calc R U . . .
C40 C 0.3064(3) -0.0738(7) 0.3531(11) 0.074(3) Uani 1 1 d . . . . .
H40A H 0.288726 -0.114355 0.380129 0.089 Uiso 1 1 calc R U . . .
C41 C 0.3374(2) -0.0476(5) 0.4155(8) 0.054(2) Uani 1 1 d . . . . .
C42 C 0.3838(2) 0.1132(6) 0.2251(7) 0.057(2) Uani 1 1 d . . . . .
H42A H 0.394515 0.144898 0.286104 0.069 Uiso 1 1 calc R U . . .
C43 C 0.3654(4) 0.1823(8) 0.1607(15) 0.100(5) Uani 1 1 d . . . . .
H43A H 0.350879 0.221080 0.205916 0.150 Uiso 1 1 calc R U . . .
H43B H 0.348445 0.155284 0.109910 0.150 Uiso 1 1 calc R U . . .
H43C H 0.384929 0.215634 0.124213 0.150 Uiso 1 1 calc R U . . .
C44 C 0.4169(4) 0.0752(8) 0.1728(11) 0.090(4) Uani 1 1 d . . . . .
H44A H 0.408479 0.036658 0.116874 0.134 Uiso 1 1 calc R U . . .
H44B H 0.431860 0.042020 0.223170 0.134 Uiso 1 1 calc R U . . .
H44C H 0.432544 0.121794 0.143528 0.134 Uiso 1 1 calc R U . . .
C45 C 0.3414(3) -0.0799(6) 0.5257(10) 0.070(3) Uani 1 1 d . . . . .
H45A H 0.366817 -0.060953 0.551443 0.084 Uiso 1 1 calc R U . . .
C46 C 0.3399(8) -0.1797(9) 0.5335(17) 0.144(8) Uani 1 1 d . . . . .
H46A H 0.346783 -0.205258 0.466381 0.215 Uiso 1 1 calc R U . . .
H46B H 0.314210 -0.197885 0.552299 0.215 Uiso 1 1 calc R U . . .
H46C H 0.357694 -0.199530 0.586877 0.215 Uiso 1 1 calc R U . . .
C47 C 0.3124(4) -0.0408(10) 0.5952(11) 0.091(4) Uani 1 1 d . . . . .
H47A H 0.287217 -0.050049 0.565444 0.136 Uiso 1 1 calc R U . . .
H47B H 0.317173 0.021587 0.602085 0.136 Uiso 1 1 calc R U . . .
H47C H 0.313776 -0.068289 0.663762 0.136 Uiso 1 1 calc R U . . .
C48 C 0.4483(2) 0.1446(5) 0.7046(7) 0.0467(18) Uani 1 1 d . . . . .
C49 C 0.4352(3) 0.0937(6) 0.7852(10) 0.065(3) Uani 1 1 d . . . . .
C50 C 0.4421(4) 0.1211(8) 0.8886(9) 0.081(4) Uani 1 1 d . . . . .
H50A H 0.433610 0.086158 0.944755 0.097 Uiso 1 1 calc R U . . .
C51 C 0.4606(4) 0.1963(7) 0.9087(8) 0.075(3) Uani 1 1 d . . . . .
H51A H 0.465365 0.213469 0.978354 0.090 Uiso 1 1 calc R U . . .
C52 C 0.4724(3) 0.2473(7) 0.8281(9) 0.061(3) Uani 1 1 d . . . . .
H52A H 0.485013 0.300393 0.842879 0.074 Uiso 1 1 calc R U . . .
C53 C 0.4666(3) 0.2240(7) 0.7261(8) 0.053(2) Uani 1 1 d . . . . .
C54 C 0.4141(3) 0.0084(6) 0.7680(13) 0.084(3) Uani 1 1 d . . . . .
H54A H 0.403823 0.010170 0.695612 0.101 Uiso 1 1 calc R U . . .
C55 C 0.4390(4) -0.0698(6) 0.7747(19) 0.112(4) Uani 1 1 d . . . . .
H55A H 0.458429 -0.060368 0.827827 0.168 Uiso 1 1 calc R U . . .
H55B H 0.451136 -0.079823 0.707325 0.168 Uiso 1 1 calc R U . . .
H55C H 0.423720 -0.120573 0.793434 0.168 Uiso 1 1 calc R U . . .
C56 C 0.3807(5) -0.0053(10) 0.8397(13) 0.111(5) Uani 1 1 d . . . . .
H56A H 0.363089 0.043458 0.832767 0.167 Uiso 1 1 calc R U . . .
H56B H 0.389661 -0.008774 0.911692 0.167 Uiso 1 1 calc R U . . .
H56C H 0.367819 -0.059411 0.821183 0.167 Uiso 1 1 calc R U . . .
C57 C 0.4787(2) 0.2842(6) 0.6390(7) 0.054(2) Uani 1 1 d . . . . .
H57A H 0.477760 0.250166 0.572814 0.065 Uiso 1 1 calc R U . . .
C58 C 0.4505(4) 0.3578(9) 0.6293(10) 0.086(4) Uani 1 1 d . . . . .
H58A H 0.449049 0.389346 0.695312 0.129 Uiso 1 1 calc R U . . .
H58B H 0.425513 0.334245 0.612033 0.129 Uiso 1 1 calc R U . . .
H58C H 0.458652 0.397580 0.574186 0.129 Uiso 1 1 calc R U . . .
C59 C 0.5191(4) 0.3176(8) 0.6519(11) 0.087(4) Uani 1 1 d . . . . .
H59A H 0.536903 0.268993 0.646305 0.131 Uiso 1 1 calc R U . . .
H59B H 0.521823 0.345062 0.720184 0.131 Uiso 1 1 calc R U . . .
H59C H 0.524627 0.360269 0.597409 0.131 Uiso 1 1 calc R U . . .
C61 C 0.3430(5) 0.4071(17) 0.6497(14) 0.060(4) Uani 0.55(2) 1 d . U P A 1
H61A H 0.345352 0.465940 0.671090 0.072 Uiso 0.55(2) 1 calc R U P A 1
C61' C 0.3388(6) 0.3614(16) 0.6332(18) 0.051(4) Uiso 0.45(2) 1 d . U P A 2
O61 O 0.35192(17) 0.3923(4) 0.5569(4) 0.0509(13) Uani 1 1 d . . . . .
C62 C 0.3473(4) 0.2239(11) 0.6960(13) 0.047(3) Uani 0.55(2) 1 d . U P A 1
C62' C 0.3366(6) 0.1860(16) 0.7136(17) 0.052(4) Uiso 0.45(2) 1 d . U P A 2
H62A H 0.324732 0.139327 0.749167 0.062 Uiso 0.45(2) 1 calc R U P A 2
O62 O 0.35822(15) 0.1656(4) 0.6399(5) 0.0501(13) Uani 1 1 d . . . . .
C63 C 0.3076(3) 0.2480(7) 0.8986(8) 0.067(2) Uani 1 1 d . . . . .
O63 O 0.2997(3) 0.2091(7) 0.9707(7) 0.111(4) Uani 1 1 d . . . . .
C64 C 0.2998(3) 0.4270(7) 0.8324(9) 0.070(3) Uani 1 1 d . . . . .
O64 O 0.2869(3) 0.4880(6) 0.8691(10) 0.108(3) Uani 1 1 d . . . . .
C65 C 0.2725(3) 0.2870(6) 0.7004(8) 0.064(2) Uani 1 1 d . . . . .
O65 O 0.2443(2) 0.2696(6) 0.6625(7) 0.084(2) Uani 1 1 d . . . . .
C66 C 0.3731(4) 0.3458(7) 0.8435(8) 0.073(3) Uani 1 1 d . . . . .
O66 O 0.4003(2) 0.3656(7) 0.8839(8) 0.095(3) Uani 1 1 d . . . . .
C70 C 0.6195(10) 0.371(2) 0.327(3) 0.117(9) Uani 0.511(4) 1 d D U P B 2
H70A H 0.634450 0.424371 0.326694 0.176 Uiso 0.511(4) 1 calc R U P B 2
H70B H 0.628504 0.332248 0.271572 0.176 Uiso 0.511(4) 1 calc R U P B 2
H70C H 0.592811 0.384705 0.315282 0.176 Uiso 0.511(4) 1 calc R U P B 2
C71 C 0.6242(6) 0.3228(13) 0.4379(16) 0.103(8) Uani 0.511(4) 1 d DG U P B 2
C72 C 0.6056(6) 0.2450(13) 0.4573(18) 0.106(7) Uani 0.511(4) 1 d DG U P B 2
H72A H 0.588849 0.221485 0.406872 0.127 Uiso 0.511(4) 1 calc R U P B 2
C73 C 0.6115(7) 0.2015(13) 0.551(2) 0.123(10) Uani 0.511(4) 1 d G U P B 2
H73A H 0.598794 0.148288 0.563845 0.148 Uiso 0.511(4) 1 calc R U P B 2
C74 C 0.6360(7) 0.2359(16) 0.6244(16) 0.116(9) Uani 0.511(4) 1 d G U P B 2
H74A H 0.640015 0.206162 0.688125 0.140 Uiso 0.511(4) 1 calc R U P B 2
C75 C 0.6546(7) 0.3137(17) 0.6050(17) 0.121(9) Uani 0.511(4) 1 d G U P B 2
H75A H 0.671292 0.337233 0.655432 0.146 Uiso 0.511(4) 1 calc R U P B 2
C76 C 0.6487(7) 0.3572(14) 0.5117(19) 0.117(8) Uani 0.511(4) 1 d DG U P B 2
H76A H 0.661348 0.410431 0.498459 0.141 Uiso 0.511(4) 1 calc R U P B 2
C70' C 0.6220(14) 0.195(2) 0.627(3) 0.103(10) Uiso 0.356(4) 1 d D U P C 1
H70D H 0.608248 0.143612 0.601150 0.155 Uiso 0.356(4) 1 calc R U P C 1
H70E H 0.647483 0.177104 0.648529 0.155 Uiso 0.356(4) 1 calc R U P C 1
H70F H 0.608478 0.219584 0.685970 0.155 Uiso 0.356(4) 1 calc R U P C 1
C71' C 0.6251(8) 0.2659(15) 0.5350(18) 0.074(7) Uiso 0.356(4) 1 d DG U P C 1
C72' C 0.6435(10) 0.3444(17) 0.552(2) 0.118(9) Uiso 0.356(4) 1 d DG U P C 1
H72B H 0.654093 0.356708 0.618379 0.142 Uiso 0.356(4) 1 calc R U P C 1
C73' C 0.6465(11) 0.4047(16) 0.472(3) 0.124(12) Uiso 0.356(4) 1 d G U P C 1
H73B H 0.659064 0.458364 0.483953 0.149 Uiso 0.356(4) 1 calc R U P C 1
C74' C 0.6310(10) 0.3867(18) 0.375(2) 0.120(11) Uiso 0.356(4) 1 d G U P C 1
H74B H 0.633055 0.427941 0.320755 0.144 Uiso 0.356(4) 1 calc R U P C 1
C75' C 0.6126(10) 0.308(2) 0.3582(18) 0.104(10) Uiso 0.356(4) 1 d G U P C 1
H75B H 0.602074 0.295863 0.291983 0.124 Uiso 0.356(4) 1 calc R U P C 1
C76' C 0.6097(9) 0.2478(16) 0.438(2) 0.111(9) Uiso 0.356(4) 1 d DG U P C 1
H76B H 0.597102 0.194206 0.426408 0.133 Uiso 0.356(4) 1 calc R U P C 1
C70" C 0.618(3) 0.411(7) 0.294(7) 0.115(15) Uiso 0.133(4) 1 d D U P D 3
H70G H 0.637371 0.456967 0.293765 0.172 Uiso 0.133(4) 1 calc R U P D 3
H70H H 0.621178 0.375298 0.231077 0.172 Uiso 0.133(4) 1 calc R U P D 3
H70I H 0.593019 0.436152 0.295704 0.172 Uiso 0.133(4) 1 calc R U P D 3
C71" C 0.624(3) 0.350(6) 0.395(6) 0.108(10) Uiso 0.133(4) 1 d DG U P D 3
C72" C 0.601(2) 0.280(5) 0.412(6) 0.110(12) Uiso 0.133(4) 1 d DG U P D 3
H72C H 0.582952 0.262779 0.360255 0.132 Uiso 0.133(4) 1 calc R U P D 3
C73" C 0.603(3) 0.234(5) 0.505(7) 0.114(11) Uiso 0.133(4) 1 d G U P D 3
H73C H 0.586376 0.185591 0.516581 0.137 Uiso 0.133(4) 1 calc R U P D 3
C74" C 0.628(3) 0.258(6) 0.581(7) 0.107(13) Uiso 0.133(4) 1 d G U P D 3
H74C H 0.629836 0.227028 0.644465 0.128 Uiso 0.133(4) 1 calc R U P D 3
C75" C 0.652(3) 0.329(7) 0.564(7) 0.117(11) Uiso 0.133(4) 1 d G U P D 3
H75C H 0.669872 0.345654 0.616023 0.140 Uiso 0.133(4) 1 calc R U P D 3
C76" C 0.650(3) 0.375(6) 0.471(8) 0.116(13) Uiso 0.133(4) 1 d DG U P D 3
H76C H 0.666449 0.422843 0.459697 0.140 Uiso 0.133(4) 1 calc R U P D 3
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'
W W -5.4734 5.5774 '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
C62 W1 C64 172.3(6) . . ?
C61' W1 C64 100.4(8) . . ?
C62 W1 C65 90.3(5) . . ?
C61' W1 C65 86.5(7) . . ?
C64 W1 C65 90.7(4) . . ?
C62 W1 C63 97.4(6) . . ?
C61' W1 C63 168.9(8) . . ?
C64 W1 C63 90.2(5) . . ?
C65 W1 C63 90.2(4) . . ?
C62 W1 C66 90.1(5) . . ?
C61' W1 C66 95.3(7) . . ?
C64 W1 C66 89.2(4) . . ?
C65 W1 C66 178.2(4) . . ?
C63 W1 C66 88.0(4) . . ?
C62 W1 C61 88.9(7) . . ?
C64 W1 C61 83.4(7) . . ?
C65 W1 C61 96.9(6) . . ?
C63 W1 C61 170.5(6) . . ?
C66 W1 C61 84.9(6) . . ?
C61' W1 C62' 87.9(9) . . ?
C64 W1 C62' 167.7(8) . . ?
C65 W1 C62' 80.7(6) . . ?
C63 W1 C62' 81.1(8) . . ?
C66 W1 C62' 99.2(6) . . ?
O61 Mg1 N3 103.1(3) . . ?
O61 Mg1 N1 125.3(3) . . ?
N3 Mg1 N1 94.9(3) . . ?
O61 Mg1 Mg2 89.41(19) . . ?
N3 Mg1 Mg2 129.3(2) . . ?
N1 Mg1 Mg2 117.3(2) . . ?
O62 Mg2 N33 100.5(3) . . ?
O62 Mg2 N31 125.7(3) . . ?
N33 Mg2 N31 95.1(3) . . ?
O62 Mg2 Mg1 88.94(18) . . ?
N33 Mg2 Mg1 128.5(2) . . ?
N31 Mg2 Mg1 119.8(2) . . ?
C1 N1 C6 117.8(7) . . ?
C1 N1 Mg1 120.5(6) . . ?
C6 N1 Mg1 121.7(5) . . ?
N1 C1 C2 123.7(8) . . ?
N1 C1 C4 120.9(8) . . ?
C2 C1 C4 115.3(7) . . ?
C1 C2 C3 130.7(7) . . ?
N3 C3 C2 122.9(8) . . ?
N3 C3 C5 121.5(9) . . ?
C2 C3 C5 115.6(8) . . ?
C3 N3 C18 116.1(8) . . ?
C3 N3 Mg1 121.3(7) . . ?
C18 N3 Mg1 122.5(6) . . ?
C11 C6 C7 122.1(7) . . ?
C11 C6 N1 118.6(7) . . ?
C7 C6 N1 119.2(7) . . ?
C8 C7 C6 116.7(8) . . ?
C8 C7 C12 119.0(7) . . ?
C6 C7 C12 124.2(6) . . ?
C9 C8 C7 121.7(9) . . ?
C10 C9 C8 120.2(8) . . ?
C9 C10 C11 121.7(8) . . ?
C6 C11 C10 117.6(8) . . ?
C6 C11 C15 122.1(7) . . ?
C10 C11 C15 120.3(8) . . ?
C13 C12 C7 112.0(10) . . ?
C13 C12 C14 109.4(7) . . ?
C7 C12 C14 112.1(7) . . ?
C16 C15 C11 112.0(8) . . ?
C16 C15 C17 112.3(9) . . ?
C11 C15 C17 113.4(9) . . ?
C23 C18 C19 120.4(8) . . ?
C23 C18 N3 121.2(8) . . ?
C19 C18 N3 118.4(8) . . ?
C20 C19 C18 118.2(9) . . ?
C20 C19 C24 120.0(9) . . ?
C18 C19 C24 121.8(8) . . ?
C21 C20 C19 122.3(9) . . ?
C20 C21 C22 119.0(8) . . ?
C23 C22 C21 120.8(8) . . ?
C22 C23 C18 119.2(8) . . ?
C22 C23 C27 119.4(8) . . ?
C18 C23 C27 121.4(7) . . ?
C26 C24 C19 113.3(10) . . ?
C26 C24 C25 109.3(10) . . ?
C19 C24 C25 110.8(11) . . ?
C28 C27 C23 110.5(8) . . ?
C28 C27 C29 111.0(9) . . ?
C23 C27 C29 112.1(8) . . ?
C31 N31 C36 117.3(6) . . ?
C31 N31 Mg2 121.4(5) . . ?
C36 N31 Mg2 121.3(4) . . ?
N31 C31 C32 123.5(7) . . ?
N31 C31 C34 120.6(7) . . ?
C32 C31 C34 115.9(7) . . ?
C33 C32 C31 130.8(7) . . ?
C33 N33 C48 117.5(7) . . ?
C33 N33 Mg2 119.9(6) . . ?
C48 N33 Mg2 122.4(5) . . ?
N33 C33 C32 124.0(7) . . ?
N33 C33 C35 118.8(9) . . ?
C32 C33 C35 117.1(8) . . ?
C41 C36 C37 121.3(8) . . ?
C41 C36 N31 120.4(8) . . ?
C37 C36 N31 118.3(6) . . ?
C38 C37 C36 119.6(9) . . ?
C38 C37 C42 118.2(11) . . ?
C36 C37 C42 122.2(7) . . ?
C39 C38 C37 120.0(11) . . ?
C38 C39 C40 120.1(9) . . ?
C39 C40 C41 121.5(9) . . ?
C36 C41 C40 117.4(10) . . ?
C36 C41 C45 121.8(8) . . ?
C40 C41 C45 120.8(9) . . ?
C44 C42 C43 112.0(10) . . ?
C44 C42 C37 114.2(8) . . ?
C43 C42 C37 115.5(9) . . ?
C47 C45 C41 111.5(9) . . ?
C47 C45 C46 109.8(12) . . ?
C41 C45 C46 112.7(12) . . ?
C49 C48 C53 120.0(9) . . ?
C49 C48 N33 118.7(8) . . ?
C53 C48 N33 121.3(8) . . ?
C48 C49 C50 118.6(10) . . ?
C48 C49 C54 123.0(11) . . ?
C50 C49 C54 118.4(11) . . ?
C51 C50 C49 121.1(11) . . ?
C50 C51 C52 119.6(10) . . ?
C51 C52 C53 121.9(10) . . ?
C52 C53 C48 118.7(9) . . ?
C52 C53 C57 120.3(10) . . ?
C48 C53 C57 121.0(8) . . ?
C55 C54 C56 108.1(12) . . ?
C55 C54 C49 113.4(10) . . ?
C56 C54 C49 114.4(13) . . ?
C53 C57 C58 109.5(8) . . ?
C53 C57 C59 112.9(8) . . ?
C58 C57 C59 111.8(9) . . ?
O61 C61 W1 129.4(17) . . ?
O61 C61' W1 172.2(18) . . ?
C61' O61 Mg1 136.8(14) . . ?
C61 O61 Mg1 172.2(13) . . ?
O62 C62 W1 170.5(11) . . ?
O62 C62' W1 127.6(19) . . ?
C62 O62 Mg2 139.8(9) . . ?
C62' O62 Mg2 174.2(14) . . ?
O63 C63 W1 178.8(12) . . ?
O64 C64 W1 179.0(11) . . ?
O65 C65 W1 179.4(11) . . ?
O66 C66 W1 176.8(11) . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C70 120.3(8) . . ?
C76 C71 C70 119.5(8) . . ?
C73 C72 C71 120.0 . . ?
C72 C73 C74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C72' C71' C76' 120.0 . . ?
C72' C71' C70' 120.5(9) . . ?
C76' C71' C70' 119.5(9) . . ?
C73' C72' C71' 120.0 . . ?
C74' C73' C72' 120.0 . . ?
C73' C74' C75' 120.0 . . ?
C76' C75' C74' 120.0 . . ?
C75' C76' C71' 120.0 . . ?
C72" C71" C76" 120.0 . . ?
C72" C71" C70" 119.8(11) . . ?
C76" C71" C70" 119.7(11) . . ?
C73" C72" C71" 120.0 . . ?
C74" C73" C72" 120.0 . . ?
C75" C74" C73" 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
W1 C62 1.924(17) . ?
W1 C61' 1.96(2) . ?
W1 C64 2.046(11) . ?
W1 C65 2.046(12) . ?
W1 C63 2.047(10) . ?
W1 C66 2.062(14) . ?
W1 C61 2.19(2) . ?
W1 C62' 2.20(2) . ?
Mg1 O61 1.998(6) . ?
Mg1 N3 2.012(7) . ?
Mg1 N1 2.042(7) . ?
Mg1 Mg2 3.602(3) . ?
Mg2 O62 1.998(6) . ?
Mg2 N33 2.027(7) . ?
Mg2 N31 2.032(6) . ?
N1 C1 1.334(9) . ?
N1 C6 1.444(10) . ?
C1 C2 1.407(11) . ?
C1 C4 1.518(11) . ?
C2 C3 1.414(12) . ?
C3 N3 1.340(10) . ?
C3 C5 1.505(13) . ?
N3 C18 1.446(11) . ?
C6 C11 1.395(11) . ?
C6 C7 1.415(11) . ?
C7 C8 1.404(11) . ?
C7 C12 1.509(12) . ?
C8 C9 1.385(13) . ?
C9 C10 1.352(14) . ?
C10 C11 1.410(12) . ?
C11 C15 1.517(13) . ?
C12 C13 1.488(14) . ?
C12 C14 1.547(15) . ?
C15 C16 1.498(15) . ?
C15 C17 1.529(14) . ?
C18 C23 1.404(12) . ?
C18 C19 1.415(13) . ?
C19 C20 1.387(13) . ?
C19 C24 1.507(14) . ?
C20 C21 1.381(14) . ?
C21 C22 1.399(13) . ?
C22 C23 1.392(12) . ?
C23 C27 1.509(12) . ?
C24 C26 1.50(2) . ?
C24 C25 1.525(18) . ?
C27 C28 1.507(15) . ?
C27 C29 1.544(15) . ?
N31 C31 1.344(9) . ?
N31 C36 1.436(10) . ?
C31 C32 1.402(11) . ?
C31 C34 1.511(11) . ?
C32 C33 1.386(13) . ?
N33 C33 1.359(10) . ?
N33 C48 1.415(11) . ?
C33 C35 1.516(12) . ?
C36 C41 1.401(11) . ?
C36 C37 1.416(16) . ?
C37 C38 1.399(12) . ?
C37 C42 1.512(13) . ?
C38 C39 1.383(15) . ?
C39 C40 1.402(19) . ?
C40 C41 1.415(15) . ?
C41 C45 1.509(16) . ?
C42 C44 1.472(13) . ?
C42 C43 1.497(15) . ?
C45 C47 1.488(15) . ?
C45 C46 1.542(16) . ?
C48 C49 1.379(14) . ?
C48 C53 1.411(13) . ?
C49 C50 1.417(17) . ?
C49 C54 1.527(13) . ?
C50 C51 1.356(16) . ?
C51 C52 1.366(15) . ?
C52 C53 1.376(12) . ?
C53 C57 1.516(13) . ?
C54 C55 1.495(16) . ?
C54 C56 1.51(2) . ?
C57 C58 1.516(15) . ?
C57 C59 1.529(14) . ?
C61 O61 1.256(19) . ?
C61' O61 1.19(2) . ?
C62 O62 1.217(18) . ?
C62' O62 1.26(2) . ?
C63 O63 1.139(13) . ?
C64 O64 1.146(13) . ?
C65 O65 1.143(13) . ?
C66 O66 1.133(15) . ?
C70 C71 1.62(3) . ?
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' 1.62(3) . ?
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" 1.62(3) . ?
C71" C72" 1.3900 . ?
C71" C76" 1.3900 . ?
C72" C73" 1.3900 . ?
C73" C74" 1.3900 . ?
C74" C75" 1.3900 . ?
C75" C76" 1.3900 . ?
