#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302126.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_4302126
loop_
_publ_author_name
'Anthony G. M. Barrett'
'Ian J. Casely'
'Mark R. Crimmin'
'Michael S. Hill'
'Jennifer R. Lachs'
'Mary F. Mahon'
'Panayiotis A. Procopiou'
_publ_section_title
;
β-Diketiminato Calcium and Magnesium Amides; Model Complexes for
Hydroamination Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4445
_journal_page_last               4453
_journal_paper_doi               10.1021/ic900091x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C35.5 H53 Mg N3 O'
_chemical_formula_weight         562.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.638(1)
_cell_angle_beta                 92.948(1)
_cell_angle_gamma                117.902(1)
_cell_formula_units_Z            4
_cell_length_a                   13.6587(1)
_cell_length_b                   13.6723(2)
_cell_length_c                   21.4226(4)
_cell_measurement_reflns_used    39456
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3352.72(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            61034
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         15275
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0804P)²+2.2763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1912
_reflns_number_gt                9293
_reflns_number_total             15275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900091x_si_001_3.cif
_cod_data_source_block           k08msh23
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3352.72(8)
_cod_original_formula_sum        'C35.50 H53 Mg N3 O'
_cod_database_code               4302126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.37411(6) 0.47315(6) 0.00989(4) 0.02664(19) Uani 1 1 d D . .
Mg2 Mg 0.89400(6) 0.40650(7) 0.44590(4) 0.02910(19) Uani 1 1 d D . .
O1 O 0.25840(17) 0.4204(2) -0.09068(10) 0.0531(5) Uani 1 1 d . . .
O2 O 0.95521(17) 0.2771(2) 0.34771(11) 0.0606(6) Uani 1 1 d . . .
N3 N 0.4899(3) 0.5399(4) -0.0526(2) 0.0370(9) Uani 0.55 1 d PD . 1
N2 N 0.23696(17) 0.33626(17) 0.03526(10) 0.0295(4) Uani 1 1 d . . .
N1 N 0.31891(16) 0.59063(16) 0.05798(10) 0.0277(4) Uani 1 1 d . . .
N4 N 1.0582(3) 0.4386(4) 0.4782(2) 0.0374(9) Uiso 0.55 1 d PD . 1
N5 N 0.75851(16) 0.24401(16) 0.44267(9) 0.0261(4) Uani 1 1 d . . .
N6 N 0.80327(16) 0.41433(17) 0.36632(10) 0.0272(4) Uani 1 1 d . . .
N3A N 0.4571(4) 0.4336(5) -0.0665(2) 0.0419(12) Uani 0.45 1 d PD . 2
N4A N 1.0690(4) 0.4782(4) 0.4562(2) 0.0275(9) Uiso 0.45 1 d PD . 2
C1 C 0.43609(19) 0.4661(2) -0.11884(10) 0.0491(7) Uani 1 1 d D . .
H1A H 0.4388 0.3934 -0.1242 0.059 Uiso 0.55 1 calc PR . 1
H1B H 0.4825 0.5051 -0.1483 0.059 Uiso 0.55 1 calc PR . 1
H1C H 0.4631 0.4328 -0.1560 0.059 Uiso 0.45 1 calc PR . 2
H1D H 0.4824 0.5520 -0.1066 0.059 Uiso 0.45 1 calc PR . 2
C2 C 0.31742(19) 0.4325(2) -0.14303(10) 0.0491(7) Uani 1 1 d R . .
H2A H 0.3159 0.4930 -0.1598 0.059 Uiso 1 1 calc R . .
H2B H 0.2808 0.3580 -0.1795 0.059 Uiso 1 1 calc R . .
C3 C 0.1437(3) 0.3878(4) -0.11004(18) 0.0627(9) Uani 1 1 d . . .
H3A H 0.1062 0.3799 -0.0723 0.094 Uiso 1 1 calc R . .
H3B H 0.1056 0.3132 -0.1456 0.094 Uiso 1 1 calc R . .
H3C H 0.1399 0.4477 -0.1256 0.094 Uiso 1 1 calc R . .
C4 C 0.1413(2) 0.3379(2) 0.04087(13) 0.0342(6) Uani 1 1 d . . .
C5 C 0.1292(2) 0.4363(2) 0.04860(14) 0.0368(6) Uani 1 1 d . . .
H5 H 0.0534 0.4212 0.0447 0.044 Uiso 1 1 calc R . .
C6 C 0.2109(2) 0.5530(2) 0.06115(13) 0.0329(5) Uani 1 1 d . . .
C7 C 0.0333(2) 0.2275(3) 0.03818(18) 0.0526(8) Uani 1 1 d . . .
H7A H 0.0491 0.1632 0.0329 0.079 Uiso 1 1 calc R . .
H7B H -0.0242 0.2079 0.0008 0.079 Uiso 1 1 calc R . .
H7C H 0.0056 0.2404 0.0791 0.079 Uiso 1 1 calc R . .
C8 C 0.1663(3) 0.6380(3) 0.08046(16) 0.0457(7) Uani 1 1 d . . .
H8A H 0.2282 0.7179 0.0887 0.069 Uiso 1 1 calc R . .
H8B H 0.1354 0.6312 0.1204 0.069 Uiso 1 1 calc R . .
H8C H 0.1067 0.6195 0.0446 0.069 Uiso 1 1 calc R . .
C9 C 0.2405(2) 0.2360(2) 0.04242(13) 0.0319(5) Uani 1 1 d . . .
C10 C 0.2139(2) 0.1402(2) -0.01298(14) 0.0371(6) Uani 1 1 d . . .
C11 C 0.2197(2) 0.0452(2) -0.00297(16) 0.0434(7) Uani 1 1 d . . .
H11 H 0.2039 -0.0193 -0.0400 0.052 Uiso 1 1 calc R . .
C12 C 0.2478(2) 0.0435(2) 0.05898(16) 0.0460(7) Uani 1 1 d . . .
H12 H 0.2502 -0.0222 0.0647 0.055 Uiso 1 1 calc R . .
C13 C 0.2725(2) 0.1372(2) 0.11307(15) 0.0434(7) Uani 1 1 d . . .
H13 H 0.2911 0.1351 0.1559 0.052 Uiso 1 1 calc R . .
C14 C 0.2707(2) 0.2349(2) 0.10601(14) 0.0356(6) Uani 1 1 d . . .
C15 C 0.2978(3) 0.3361(2) 0.16709(14) 0.0440(7) Uani 1 1 d . . .
H15 H 0.3207 0.4069 0.1529 0.053 Uiso 1 1 calc R . .
C16 C 0.1940(4) 0.3148(4) 0.19815(19) 0.0751(11) Uani 1 1 d . . .
H16A H 0.2143 0.3813 0.2373 0.113 Uiso 1 1 calc R . .
H16B H 0.1673 0.2438 0.2108 0.113 Uiso 1 1 calc R . .
H16C H 0.1339 0.3057 0.1663 0.113 Uiso 1 1 calc R . .
C17 C 0.3961(3) 0.3631(3) 0.21885(17) 0.0638(10) Uani 1 1 d . . .
H17A H 0.4102 0.4288 0.2569 0.096 Uiso 1 1 calc R . .
H17B H 0.4642 0.3833 0.1999 0.096 Uiso 1 1 calc R . .
H17C H 0.3770 0.2945 0.2329 0.096 Uiso 1 1 calc R . .
C18 C 0.1746(3) 0.1344(2) -0.08207(15) 0.0482(7) Uani 1 1 d . . .
H18 H 0.1753 0.2088 -0.0795 0.058 Uiso 1 1 calc R . .
C19 C 0.2527(3) 0.1221(3) -0.12756(19) 0.0727(11) Uani 1 1 d . . .
H19A H 0.2250 0.1190 -0.1715 0.109 Uiso 1 1 calc R . .
H19B H 0.2542 0.0502 -0.1302 0.109 Uiso 1 1 calc R . .
H19C H 0.3291 0.1891 -0.1102 0.109 Uiso 1 1 calc R . .
C20 C 0.0536(3) 0.0328(3) -0.11267(18) 0.0657(9) Uani 1 1 d . . .
H20A H 0.0315 0.0324 -0.1570 0.099 Uiso 1 1 calc R . .
H20B H 0.0014 0.0423 -0.0853 0.099 Uiso 1 1 calc R . .
H20C H 0.0508 -0.0410 -0.1152 0.099 Uiso 1 1 calc R . .
C21 C 0.3943(2) 0.7147(2) 0.08386(12) 0.0294(5) Uani 1 1 d . . .
C22 C 0.4476(2) 0.7642(2) 0.15114(12) 0.0338(6) Uani 1 1 d . . .
C23 C 0.5161(3) 0.8849(2) 0.17643(14) 0.0426(7) Uani 1 1 d . . .
H23 H 0.5511 0.9194 0.2217 0.051 Uiso 1 1 calc R . .
C24 C 0.5342(3) 0.9551(2) 0.13754(15) 0.0479(7) Uani 1 1 d . . .
H24 H 0.5802 1.0373 0.1560 0.057 Uiso 1 1 calc R . .
C25 C 0.4851(3) 0.9057(2) 0.07129(14) 0.0435(7) Uani 1 1 d . . .
H25 H 0.4995 0.9547 0.0444 0.052 Uiso 1 1 calc R . .
C26 C 0.4153(2) 0.7862(2) 0.04322(13) 0.0337(6) Uani 1 1 d . . .
C27 C 0.4296(2) 0.6881(2) 0.19506(13) 0.0384(6) Uani 1 1 d . . .
H27 H 0.4122 0.6097 0.1662 0.046 Uiso 1 1 calc R . .
C28 C 0.3283(3) 0.6704(3) 0.22807(17) 0.0605(9) Uani 1 1 d . . .
H28A H 0.3197 0.6210 0.2558 0.091 Uiso 1 1 calc R . .
H28B H 0.2596 0.6327 0.1942 0.091 Uiso 1 1 calc R . .
H28C H 0.3408 0.7461 0.2553 0.091 Uiso 1 1 calc R . .
C29 C 0.5338(3) 0.7332(3) 0.24733(14) 0.0476(7) Uani 1 1 d . . .
H29A H 0.5171 0.6804 0.2738 0.071 Uiso 1 1 calc R . .
H29B H 0.5547 0.8112 0.2759 0.071 Uiso 1 1 calc R . .
H29C H 0.5967 0.7371 0.2259 0.071 Uiso 1 1 calc R . .
C30 C 0.3645(2) 0.7373(2) -0.02996(13) 0.0380(6) Uani 1 1 d . . .
H30 H 0.3235 0.6503 -0.0425 0.046 Uiso 1 1 calc R . .
C31 C 0.4568(3) 0.7744(3) -0.07045(14) 0.0452(7) Uani 1 1 d . . .
H31A H 0.4221 0.7417 -0.1174 0.068 Uiso 1 1 calc R . .
H31B H 0.5081 0.7456 -0.0619 0.068 Uiso 1 1 calc R . .
H31C H 0.4994 0.8596 -0.0581 0.068 Uiso 1 1 calc R . .
C32 C 0.2799(3) 0.7749(3) -0.04773(17) 0.0556(8) Uani 1 1 d . . .
H32A H 0.2204 0.7516 -0.0219 0.083 Uiso 1 1 calc R . .
H32B H 0.2461 0.7375 -0.0948 0.083 Uiso 1 1 calc R . .
H32C H 0.3193 0.8598 -0.0378 0.083 Uiso 1 1 calc R . .
C33 C 1.1189(3) 0.4159(3) 0.42995(16) 0.0584(9) Uani 1 1 d D . .
H33A H 1.1765 0.4053 0.4527 0.070 Uiso 0.55 1 calc PR . 1
H33B H 1.1608 0.4889 0.4189 0.070 Uiso 0.55 1 calc PR . 1
H33C H 1.1306 0.3818 0.4633 0.070 Uiso 0.45 1 calc PR . 2
H33D H 1.1950 0.4727 0.4258 0.070 Uiso 0.45 1 calc PR . 2
C34 C 1.0695(3) 0.3232(3) 0.36812(18) 0.0586(9) Uani 1 1 d . . .
H34A H 1.1086 0.3531 0.3338 0.070 Uiso 1 1 calc R . .
H34B H 1.0834 0.2599 0.3719 0.070 Uiso 1 1 calc R . .
C35 C 0.9060(3) 0.1880(3) 0.28752(19) 0.0729(11) Uani 1 1 d . . .
H35A H 0.8250 0.1609 0.2775 0.109 Uiso 1 1 calc R . .
H35B H 0.9168 0.1230 0.2901 0.109 Uiso 1 1 calc R . .
H35C H 0.9416 0.2174 0.2527 0.109 Uiso 1 1 calc R . .
C36 C 0.68623(19) 0.1730(2) 0.38655(12) 0.0276(5) Uani 1 1 d . . .
C37 C 0.6773(2) 0.2055(2) 0.33023(12) 0.0321(5) Uani 1 1 d . . .
H37 H 0.6324 0.1423 0.2914 0.039 Uiso 1 1 calc R . .
C38 C 0.72368(19) 0.3160(2) 0.32203(11) 0.0283(5) Uani 1 1 d . . .
C39 C 0.6752(2) 0.3172(2) 0.25652(13) 0.0393(6) Uani 1 1 d . . .
H39A H 0.6713 0.3888 0.2633 0.059 Uiso 1 1 calc R . .
H39B H 0.5992 0.2495 0.2392 0.059 Uiso 1 1 calc R . .
H39C H 0.7241 0.3141 0.2250 0.059 Uiso 1 1 calc R . .
C40 C 0.6039(2) 0.0462(2) 0.37844(14) 0.0390(6) Uani 1 1 d . . .
H40A H 0.5828 0.0389 0.4208 0.058 Uiso 1 1 calc R . .
H40B H 0.6397 -0.0008 0.3634 0.058 Uiso 1 1 calc R . .
H40C H 0.5361 0.0187 0.3459 0.058 Uiso 1 1 calc R . .
C41 C 0.74060(19) 0.20086(19) 0.49832(12) 0.0276(5) Uani 1 1 d . . .
C42 C 0.7900(2) 0.1364(2) 0.51196(13) 0.0319(5) Uani 1 1 d . . .
C43 C 0.7667(2) 0.0945(2) 0.56575(14) 0.0404(6) Uani 1 1 d . . .
H43 H 0.8006 0.0521 0.5759 0.048 Uiso 1 1 calc R . .
C44 C 0.6957(2) 0.1134(2) 0.60442(14) 0.0425(7) Uani 1 1 d . . .
H44 H 0.6797 0.0830 0.6402 0.051 Uiso 1 1 calc R . .
C45 C 0.6480(2) 0.1771(2) 0.59055(13) 0.0372(6) Uani 1 1 d . . .
H45 H 0.5990 0.1900 0.6172 0.045 Uiso 1 1 calc R . .
C46 C 0.6699(2) 0.2227(2) 0.53872(12) 0.0299(5) Uani 1 1 d . . .
C47 C 0.8662(2) 0.1093(2) 0.47036(14) 0.0375(6) Uani 1 1 d . . .
H47 H 0.8754 0.1469 0.4350 0.045 Uiso 1 1 calc R . .
C48 C 0.8164(3) -0.0225(3) 0.43747(18) 0.0586(9) Uani 1 1 d . . .
H48A H 0.8685 -0.0360 0.4115 0.088 Uiso 1 1 calc R . .
H48B H 0.7435 -0.0543 0.4086 0.088 Uiso 1 1 calc R . .
H48C H 0.8057 -0.0610 0.4714 0.088 Uiso 1 1 calc R . .
C49 C 0.9828(2) 0.1584(3) 0.51172(16) 0.0463(7) Uani 1 1 d . . .
H49A H 1.0303 0.1396 0.4839 0.069 Uiso 1 1 calc R . .
H49B H 0.9753 0.1239 0.5474 0.069 Uiso 1 1 calc R . .
H49C H 1.0178 0.2432 0.5305 0.069 Uiso 1 1 calc R . .
C50 C 0.6148(2) 0.2917(2) 0.52495(13) 0.0343(6) Uani 1 1 d . . .
H50 H 0.6631 0.3440 0.5007 0.041 Uiso 1 1 calc R . .
C51 C 0.6060(3) 0.3685(3) 0.58753(15) 0.0453(7) Uani 1 1 d . . .
H51A H 0.5704 0.4108 0.5756 0.068 Uiso 1 1 calc R . .
H51B H 0.6819 0.4245 0.6142 0.068 Uiso 1 1 calc R . .
H51C H 0.5602 0.3197 0.6129 0.068 Uiso 1 1 calc R . .
C52 C 0.4981(3) 0.2115(3) 0.48105(17) 0.0554(8) Uani 1 1 d . . .
H52A H 0.4648 0.2582 0.4731 0.083 Uiso 1 1 calc R . .
H52B H 0.4495 0.1568 0.5028 0.083 Uiso 1 1 calc R . .
H52C H 0.5046 0.1680 0.4390 0.083 Uiso 1 1 calc R . .
C53 C 0.8264(2) 0.5205(2) 0.35344(12) 0.0293(5) Uani 1 1 d . . .
C54 C 0.9062(2) 0.5676(2) 0.31510(13) 0.0340(6) Uani 1 1 d . . .
C55 C 0.9202(2) 0.6664(2) 0.30082(14) 0.0416(6) Uani 1 1 d . . .
H55 H 0.9753 0.7001 0.2760 0.050 Uiso 1 1 calc R . .
C56 C 0.8555(3) 0.7166(3) 0.32196(15) 0.0463(7) Uani 1 1 d . . .
H56 H 0.8638 0.7819 0.3098 0.056 Uiso 1 1 calc R . .
C57 C 0.7790(3) 0.6723(2) 0.36062(14) 0.0421(7) Uani 1 1 d . . .
H57 H 0.7357 0.7082 0.3755 0.050 Uiso 1 1 calc R . .
C58 C 0.7639(2) 0.5752(2) 0.37823(13) 0.0337(6) Uani 1 1 d . . .
C59 C 0.6815(2) 0.5284(2) 0.42217(14) 0.0387(6) Uani 1 1 d . . .
H59 H 0.7058 0.4841 0.4437 0.046 Uiso 1 1 calc R . .
C60 C 0.5611(3) 0.4441(3) 0.38303(18) 0.0594(9) Uani 1 1 d . . .
H60A H 0.5107 0.4158 0.4131 0.089 Uiso 1 1 calc R . .
H60B H 0.5595 0.3779 0.3507 0.089 Uiso 1 1 calc R . .
H60C H 0.5359 0.4844 0.3601 0.089 Uiso 1 1 calc R . .
C61 C 0.6816(3) 0.6255(3) 0.47702(15) 0.0503(7) Uani 1 1 d . . .
H61A H 0.6271 0.5909 0.5039 0.075 Uiso 1 1 calc R . .
H61B H 0.6604 0.6721 0.4574 0.075 Uiso 1 1 calc R . .
H61C H 0.7573 0.6757 0.5048 0.075 Uiso 1 1 calc R . .
C62 C 0.9781(2) 0.5142(2) 0.29061(13) 0.0381(6) Uani 1 1 d . . .
H62 H 0.9563 0.4445 0.3057 0.046 Uiso 1 1 calc R . .
C63 C 0.9641(3) 0.4753(3) 0.21491(16) 0.0598(9) Uani 1 1 d . . .
H63A H 1.0127 0.4419 0.2024 0.090 Uiso 1 1 calc R . .
H63B H 0.9858 0.5428 0.1993 0.090 Uiso 1 1 calc R . .
H63C H 0.8851 0.4166 0.1950 0.090 Uiso 1 1 calc R . .
C64 C 1.1019(3) 0.6006(3) 0.31949(17) 0.0534(8) Uani 1 1 d . . .
H64A H 1.1475 0.5652 0.3034 0.080 Uiso 1 1 calc R . .
H64B H 1.1142 0.6222 0.3676 0.080 Uiso 1 1 calc R . .
H64C H 1.1243 0.6705 0.3061 0.080 Uiso 1 1 calc R . .
C65 C 0.1681(4) 0.0273(4) 0.3030(2) 0.0581(16) Uani 0.55 1 d PGD A 3
C66 C 0.1194(4) -0.0707(4) 0.2474(3) 0.067(2) Uani 0.55 1 d PGD A 3
H66 H 0.0398 -0.1208 0.2367 0.080 Uiso 0.55 1 calc PR A 3
C67 C 0.1873(7) -0.0953(6) 0.2075(3) 0.123(5) Uani 0.55 1 d PG A 3
H67 H 0.1540 -0.1623 0.1696 0.147 Uiso 0.55 1 calc PR A 3
C68 C 0.3038(7) -0.0220(8) 0.2231(4) 0.115(4) Uani 0.55 1 d PG A 3
H68 H 0.3502 -0.0389 0.1959 0.138 Uiso 0.55 1 calc PR A 3
C69 C 0.3524(4) 0.0760(7) 0.2787(4) 0.113(4) Uani 0.55 1 d PG A 3
H69 H 0.4321 0.1261 0.2894 0.136 Uiso 0.55 1 calc PR A 3
C70 C 0.2846(4) 0.1007(4) 0.3186(3) 0.073(2) Uani 0.55 1 d PGD A 3
H70 H 0.3178 0.1676 0.3565 0.087 Uiso 0.55 1 calc PR A 3
C71 C 0.0982(7) 0.0512(7) 0.3457(4) 0.098(3) Uani 0.55 1 d PD A 3
H71A H 0.0321 0.0420 0.3191 0.147 Uiso 0.55 1 calc PR A 3
H71B H 0.1419 0.1312 0.3757 0.147 Uiso 0.55 1 calc PR A 3
H71C H 0.0732 -0.0034 0.3712 0.147 Uiso 0.55 1 calc PR A 3
C65A C 0.2257(5) 0.0627(6) 0.3073(4) 0.076(3) Uiso 0.45 1 d PGD B 4
C66A C 0.1383(4) -0.0415(7) 0.2644(4) 0.075(3) Uiso 0.45 1 d PGD B 4
H66A H 0.0626 -0.0677 0.2703 0.090 Uiso 0.45 1 calc PR B 4
C67A C 0.1616(5) -0.1073(6) 0.2129(4) 0.066(3) Uiso 0.45 1 d PG B 4
H67A H 0.1019 -0.1785 0.1835 0.079 Uiso 0.45 1 calc PR B 4
C68A C 0.2724(6) -0.0690(5) 0.2042(3) 0.051(2) Uiso 0.45 1 d PG B 4
H68A H 0.2883 -0.1140 0.1690 0.061 Uiso 0.45 1 calc PR B 4
C69A C 0.3598(4) 0.0351(5) 0.2471(3) 0.048(2) Uiso 0.45 1 d PG B 4
H69A H 0.4354 0.0613 0.2412 0.058 Uiso 0.45 1 calc PR B 4
C70A C 0.3365(4) 0.1010(5) 0.2986(3) 0.053(2) Uiso 0.45 1 d PGD B 4
H70A H 0.3962 0.1722 0.3280 0.063 Uiso 0.45 1 calc PR B 4
C71A C 0.2025(9) 0.1302(9) 0.3614(5) 0.099(3) Uiso 0.45 1 d PD B 4
H71D H 0.2346 0.1289 0.4029 0.148 Uiso 0.45 1 calc PR B 4
H71E H 0.1205 0.0968 0.3574 0.148 Uiso 0.45 1 calc PR B 4
H71F H 0.2364 0.2108 0.3607 0.148 Uiso 0.45 1 calc PR B 4
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'
N N 0.0061 0.0033 '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'
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
N3 Mg1 N3A 71.77(18) 2_665 . ?
N3 Mg1 N1 124.61(13) 2_665 . ?
N3A Mg1 N1 145.44(16) . . ?
N3 Mg1 N3A 34.01(18) 2_665 2_665 ?
N3A Mg1 N3A 81.7(2) . 2_665 ?
N1 Mg1 N3A 97.81(16) . 2_665 ?
N3 Mg1 N3 81.56(16) 2_665 . ?
N3A Mg1 N3 33.90(17) . . ?
N1 Mg1 N3 113.08(12) . . ?
N3A Mg1 N3 71.33(17) 2_665 . ?
N3 Mg1 N2 98.56(12) 2_665 . ?
N3A Mg1 N2 120.95(16) . . ?
N1 Mg1 N2 88.75(8) . . ?
N3A Mg1 N2 122.18(15) 2_665 . ?
N3 Mg1 N2 153.59(13) . . ?
N3 Mg1 O1 142.24(13) 2_665 . ?
N3A Mg1 O1 72.47(15) . . ?
N1 Mg1 O1 92.17(8) . . ?
N3A Mg1 O1 146.71(14) 2_665 . ?
N3 Mg1 O1 75.53(12) . . ?
N2 Mg1 O1 89.56(8) . . ?
N3 Mg1 Mg1 40.99(10) 2_665 2_665 ?
N3A Mg1 Mg1 40.88(14) . 2_665 ?
N1 Mg1 Mg1 129.31(7) . 2_665 ?
N3A Mg1 Mg1 40.77(13) 2_665 2_665 ?
N3 Mg1 Mg1 40.57(10) . 2_665 ?
N2 Mg1 Mg1 133.77(7) . 2_665 ?
O1 Mg1 Mg1 110.74(6) . 2_665 ?
N4A Mg2 N4 82.16(16) . 2_766 ?
N4A Mg2 N5 135.08(14) . . ?
N4 Mg2 N5 122.97(13) 2_766 . ?
N4A Mg2 N6 119.07(15) . . ?
N4 Mg2 N6 104.79(14) 2_766 . ?
N5 Mg2 N6 91.86(8) . . ?
N4A Mg2 N4 21.21(13) . . ?
N4 Mg2 N4 84.81(16) 2_766 . ?
N5 Mg2 N4 116.62(14) . . ?
N6 Mg2 N4 138.85(14) . . ?
N4A Mg2 N4A 85.56(17) . 2_766 ?
N4 Mg2 N4A 20.95(13) 2_766 2_766 ?
N5 Mg2 N4A 106.49(14) . 2_766 ?
N6 Mg2 N4A 121.15(14) . 2_766 ?
N4 Mg2 N4A 80.50(16) . 2_766 ?
N4A Mg2 Mg2 43.51(12) . 2_766 ?
N4 Mg2 Mg2 42.56(11) 2_766 2_766 ?
N5 Mg2 Mg2 132.21(7) . 2_766 ?
N6 Mg2 Mg2 133.13(7) . 2_766 ?
N4 Mg2 Mg2 42.25(11) . 2_766 ?
N4A Mg2 Mg2 42.05(11) 2_766 2_766 ?
C2 O1 C3 112.4(2) . . ?
C2 O1 Mg1 113.21(15) . . ?
C3 O1 Mg1 134.13(19) . . ?
C34 O2 C35 115.7(3) . . ?
C1 N3 Mg1 115.9(2) . 2_665 ?
C1 N3 Mg1 107.6(2) . . ?
Mg1 N3 Mg1 98.44(16) 2_665 . ?
C4 N2 C9 116.9(2) . . ?
C4 N2 Mg1 120.37(16) . . ?
C9 N2 Mg1 122.62(15) . . ?
C6 N1 C21 116.49(19) . . ?
C6 N1 Mg1 121.15(16) . . ?
C21 N1 Mg1 122.19(14) . . ?
C33 N4 Mg2 129.0(3) . 2_766 ?
C33 N4 Mg2 118.3(3) . . ?
Mg2 N4 Mg2 95.19(16) 2_766 . ?
C36 N5 C41 116.23(19) . . ?
C36 N5 Mg2 119.93(16) . . ?
C41 N5 Mg2 123.78(15) . . ?
C38 N6 C53 116.1(2) . . ?
C38 N6 Mg2 119.59(16) . . ?
C53 N6 Mg2 124.18(15) . . ?
C1 N3A Mg1 110.6(3) . . ?
C1 N3A Mg1 118.2(3) . 2_665 ?
Mg1 N3A Mg1 98.3(2) . 2_665 ?
C33 N4A Mg2 123.2(3) . . ?
C33 N4A Mg2 129.6(3) . 2_766 ?
Mg2 N4A Mg2 94.44(17) . 2_766 ?
N3A C1 N3 52.9(3) . . ?
N3A C1 C2 117.7(2) . . ?
N3 C1 C2 119.09(17) . . ?
O1 C2 C1 109.01(12) . . ?
N2 C4 C5 124.8(2) . . ?
N2 C4 C7 120.6(2) . . ?
C5 C4 C7 114.6(2) . . ?
C6 C5 C4 130.2(2) . . ?
N1 C6 C5 124.6(2) . . ?
N1 C6 C8 121.2(2) . . ?
C5 C6 C8 114.2(2) . . ?
C10 C9 C14 120.3(2) . . ?
C10 C9 N2 120.8(2) . . ?
C14 C9 N2 118.9(2) . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 C18 119.5(2) . . ?
C9 C10 C18 122.2(2) . . ?
C12 C11 C10 121.5(3) . . ?
C11 C12 C13 119.9(3) . . ?
C12 C13 C14 121.2(3) . . ?
C13 C14 C9 118.9(3) . . ?
C13 C14 C15 119.4(3) . . ?
C9 C14 C15 121.6(2) . . ?
C14 C15 C17 112.8(3) . . ?
C14 C15 C16 111.5(3) . . ?
C17 C15 C16 109.7(3) . . ?
C10 C18 C19 111.7(3) . . ?
C10 C18 C20 112.1(2) . . ?
C19 C18 C20 108.5(3) . . ?
C26 C21 C22 120.2(2) . . ?
C26 C21 N1 121.0(2) . . ?
C22 C21 N1 118.8(2) . . ?
C23 C22 C21 118.4(2) . . ?
C23 C22 C27 120.7(2) . . ?
C21 C22 C27 120.9(2) . . ?
C24 C23 C22 121.6(3) . . ?
C23 C24 C25 119.7(3) . . ?
C24 C25 C26 121.5(3) . . ?
C25 C26 C21 118.6(2) . . ?
C25 C26 C30 119.0(2) . . ?
C21 C26 C30 122.5(2) . . ?
C22 C27 C29 113.3(2) . . ?
C22 C27 C28 112.1(2) . . ?
C29 C27 C28 109.5(2) . . ?
C26 C30 C31 111.0(2) . . ?
C26 C30 C32 112.5(2) . . ?
C31 C30 C32 108.9(2) . . ?
N4A C33 N4 32.2(2) . . ?
N4A C33 C34 122.8(3) . . ?
N4 C33 C34 125.3(3) . . ?
O2 C34 C33 114.9(3) . . ?
N5 C36 C37 124.7(2) . . ?
N5 C36 C40 121.3(2) . . ?
C37 C36 C40 114.0(2) . . ?
C38 C37 C36 130.5(2) . . ?
N6 C38 C37 124.7(2) . . ?
N6 C38 C39 120.7(2) . . ?
C37 C38 C39 114.6(2) . . ?
C42 C41 C46 120.1(2) . . ?
C42 C41 N5 121.5(2) . . ?
C46 C41 N5 118.4(2) . . ?
C43 C42 C41 118.5(2) . . ?
C43 C42 C47 118.7(2) . . ?
C41 C42 C47 122.8(2) . . ?
C44 C43 C42 121.5(2) . . ?
C43 C44 C45 119.3(2) . . ?
C44 C45 C46 121.5(2) . . ?
C45 C46 C41 118.9(2) . . ?
C45 C46 C50 119.8(2) . . ?
C41 C46 C50 121.3(2) . . ?
C42 C47 C49 111.0(2) . . ?
C42 C47 C48 112.2(2) . . ?
C49 C47 C48 108.6(2) . . ?
C52 C50 C46 111.3(2) . . ?
C52 C50 C51 109.4(2) . . ?
C46 C50 C51 113.2(2) . . ?
C54 C53 C58 120.3(2) . . ?
C54 C53 N6 121.1(2) . . ?
C58 C53 N6 118.6(2) . . ?
C55 C54 C53 118.7(2) . . ?
C55 C54 C62 119.9(2) . . ?
C53 C54 C62 121.4(2) . . ?
C56 C55 C54 121.3(3) . . ?
C57 C56 C55 120.1(3) . . ?
C56 C57 C58 121.0(3) . . ?
C57 C58 C53 118.5(2) . . ?
C57 C58 C59 120.8(2) . . ?
C53 C58 C59 120.7(2) . . ?
C58 C59 C60 112.0(2) . . ?
C58 C59 C61 112.7(2) . . ?
C60 C59 C61 109.2(2) . . ?
C64 C62 C54 110.2(2) . . ?
C64 C62 C63 107.8(2) . . ?
C54 C62 C63 113.6(2) . . ?
C66 C65 C70 120.0 . . ?
C66 C65 C71 120.1(2) . . ?
C70 C65 C71 119.8(2) . . ?
C65 C66 C67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C69 C70 C65 120.0 . . ?
C66A C65A C70A 120.0 . . ?
C66A C65A C71A 120.3(2) . . ?
C70A C65A C71A 119.7(2) . . ?
C65A C66A C67A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C70A C69A C68A 120.0 . . ?
C69A C70A C65A 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
Mg1 N3 2.130(4) 2_665 ?
Mg1 N3A 2.138(5) . ?
Mg1 N1 2.142(2) . ?
Mg1 N3A 2.142(5) 2_665 ?
Mg1 N3 2.147(4) . ?
Mg1 N2 2.155(2) . ?
Mg1 O1 2.336(2) . ?
Mg1 Mg1 3.2387(15) 2_665 ?
Mg2 N4A 2.090(4) . ?
Mg2 N4 2.100(4) 2_766 ?
Mg2 N5 2.104(2) . ?
Mg2 N6 2.110(2) . ?
Mg2 N4 2.113(4) . ?
Mg2 N4A 2.149(4) 2_766 ?
Mg2 Mg2 3.1113(16) 2_766 ?
O1 C2 1.413(3) . ?
O1 C3 1.418(4) . ?
O2 C34 1.377(4) . ?
O2 C35 1.396(4) . ?
N3 C1 1.431(5) . ?
N3 Mg1 2.130(4) 2_665 ?
N2 C4 1.328(3) . ?
N2 C9 1.440(3) . ?
N1 C6 1.328(3) . ?
N1 C21 1.441(3) . ?
N4 C33 1.421(5) . ?
N4 Mg2 2.100(4) 2_766 ?
N5 C36 1.324(3) . ?
N5 C41 1.442(3) . ?
N6 C38 1.331(3) . ?
N6 C53 1.438(3) . ?
N3A C1 1.370(5) . ?
N3A Mg1 2.142(5) 2_665 ?
N4A C33 1.359(5) . ?
N4A Mg2 2.149(4) 2_766 ?
C1 C2 1.4844 . ?
C4 C5 1.400(4) . ?
C4 C7 1.524(4) . ?
C5 C6 1.397(4) . ?
C6 C8 1.529(3) . ?
C9 C10 1.407(4) . ?
C9 C14 1.409(4) . ?
C10 C11 1.406(4) . ?
C10 C18 1.518(4) . ?
C11 C12 1.371(4) . ?
C12 C13 1.380(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.523(4) . ?
C15 C17 1.532(4) . ?
C15 C16 1.532(5) . ?
C18 C19 1.519(5) . ?
C18 C20 1.540(5) . ?
C21 C26 1.410(3) . ?
C21 C22 1.416(4) . ?
C22 C23 1.394(4) . ?
C22 C27 1.519(4) . ?
C23 C24 1.371(4) . ?
C24 C25 1.383(4) . ?
C25 C26 1.388(4) . ?
C26 C30 1.520(4) . ?
C27 C29 1.526(4) . ?
C27 C28 1.532(4) . ?
C30 C31 1.528(4) . ?
C30 C32 1.534(4) . ?
C33 C34 1.440(5) . ?
C36 C37 1.406(4) . ?
C36 C40 1.517(3) . ?
C37 C38 1.401(3) . ?
C38 C39 1.528(3) . ?
C41 C42 1.408(3) . ?
C41 C46 1.412(3) . ?
C42 C43 1.399(4) . ?
C42 C47 1.519(4) . ?
C43 C44 1.379(4) . ?
C44 C45 1.384(4) . ?
C45 C46 1.385(4) . ?
C46 C50 1.525(3) . ?
C47 C49 1.525(4) . ?
C47 C48 1.538(4) . ?
C50 C52 1.522(4) . ?
C50 C51 1.529(4) . ?
C53 C54 1.407(3) . ?
C53 C58 1.418(3) . ?
C54 C55 1.388(4) . ?
C54 C62 1.518(4) . ?
C55 C56 1.383(4) . ?
C56 C57 1.377(4) . ?
C57 C58 1.397(4) . ?
C58 C59 1.517(4) . ?
C59 C60 1.527(4) . ?
C59 C61 1.535(4) . ?
C62 C64 1.514(4) . ?
C62 C63 1.545(4) . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C65 C71 1.444(4) . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C65A C66A 1.3900 . ?
C65A C70A 1.3900 . ?
C65A C71A 1.438(5) . ?
C66A C67A 1.3900 . ?
C67A C68A 1.3900 . ?
C68A C69A 1.3900 . ?
C69A C70A 1.3900 . ?
