#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/02/7000205.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_7000205
loop_
_publ_author_name
'Schofield, A. Daniel'
'Barros, Mariana Luna'
'Cushion, Michael G.'
'Schwarz, Andrew D.'
'Mountford, Philip'
_publ_section_title
;
 Sodium, magnesium and zinc complexes of mono(phenolate)
 heteroscorpionate ligands
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              85
_journal_page_last               96
_journal_paper_doi               10.1039/b813116c
_journal_year                    2009
_chemical_formula_moiety         'C50 H70 Mg1 N8 O2 , C4 H10 O'
_chemical_formula_sum            'C54 H80 Mg N8 O3'
_chemical_formula_weight         913.59
_chemical_name_common            'Mg((Me2pz)2C(C6H2(tBu)2O)2 . OEt2'
_chemical_name_systematic
;
Mg{(Me2pz)2C(C6H2(tBu)2O}2 . OEt2
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.8818(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7496(4)
_cell_length_b                   17.6620(5)
_cell_length_c                   20.2696(5)
_cell_measurement_reflns_used    9336
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     5631.3(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17019
_diffrn_reflns_theta_full        25.030
_diffrn_reflns_theta_max         25.030
_diffrn_reflns_theta_min         5.166
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         5266
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.000396
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.34 0.676 0.973 -0.383E-01 0.150
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1249
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0879
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5266
_reflns_number_total             9832
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.81
_oxford_diffrn_Wilson_scale      28.40
_oxford_refine_ls_scale          0.2254(7)
_cod_data_source_file            b813116c.txt
_cod_data_source_block           compound_4.C4H10O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C54 H80 Mg1 N8 O3'
_cod_database_code               7000205
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Mg1 Mg 0.83722(9) 0.68468(8) 0.61102(7) 0.0261 1.0000 Uani . . . . . .
O1 O 0.96223(17) 0.67463(18) 0.62225(14) 0.0279 1.0000 Uani . . . . . .
O2 O 0.80590(19) 0.62226(17) 0.68624(14) 0.0298 1.0000 Uani . . . . . .
O3 O 0.4982(3) 0.4542(3) 0.6548(3) 0.0821 1.0000 Uani . U . . . .
N1 N 0.8452(2) 0.5987(2) 0.53261(17) 0.0286 1.0000 Uani . . . . . .
N2 N 0.9082(2) 0.6061(2) 0.48913(17) 0.0266 1.0000 Uani . . . . . .
N3 N 0.8484(2) 0.7683(2) 0.52396(18) 0.0316 1.0000 Uani . . . . . .
N4 N 0.8862(2) 0.7385(2) 0.47011(17) 0.0293 1.0000 Uani . . . . . .
N5 N 0.8156(2) 0.7846(2) 0.67164(18) 0.0284 1.0000 Uani . . . . . .
N6 N 0.7433(2) 0.7908(2) 0.70634(17) 0.0277 1.0000 Uani . . . . . .
N7 N 0.6936(2) 0.6978(2) 0.58394(18) 0.0312 1.0000 Uani . . . . . .
N8 N 0.6437(2) 0.7283(2) 0.63090(17) 0.0290 1.0000 Uani . . . . . .
C1 C 0.8136(3) 0.5300(3) 0.5220(2) 0.0337 1.0000 Uani . . . . . .
C2 C 0.8571(3) 0.4918(3) 0.4729(2) 0.0359 1.0000 Uani . . . . . .
C3 C 0.9173(3) 0.5418(3) 0.4529(2) 0.0306 1.0000 Uani . . . . . .
C4 C 0.7399(3) 0.5018(3) 0.5591(3) 0.0409 1.0000 Uani . . . . . .
C5 C 0.9836(3) 0.5344(3) 0.4030(2) 0.0381 1.0000 Uani . . . . . .
C6 C 0.7997(3) 0.8250(3) 0.4989(2) 0.0351 1.0000 Uani . . . . . .
C7 C 0.8062(3) 0.8306(3) 0.4306(2) 0.0394 1.0000 Uani . . . . . .
C8 C 0.8614(3) 0.7748(3) 0.4133(2) 0.0336 1.0000 Uani . . . . . .
C9 C 0.7477(3) 0.8746(3) 0.5402(3) 0.0442 1.0000 Uani . . . . . .
C10 C 0.8922(3) 0.7526(3) 0.3470(2) 0.0413 1.0000 Uani . . . . . .
C11 C 0.9500(3) 0.6788(3) 0.4772(2) 0.0264 1.0000 Uani . . . . . .
C12 C 1.0282(3) 0.6968(3) 0.5210(2) 0.0264 1.0000 Uani . . . . . .
C13 C 1.0307(3) 0.6903(2) 0.5906(2) 0.0262 1.0000 Uani . . . . . .
C14 C 1.1124(3) 0.7012(3) 0.6245(2) 0.0276 1.0000 Uani . . . . . .
C15 C 1.1794(3) 0.7249(3) 0.5876(2) 0.0310 1.0000 Uani . . . . . .
C16 C 1.1757(3) 0.7352(3) 0.5196(2) 0.0354 1.0000 Uani . . . . . .
C17 C 1.0988(3) 0.7187(3) 0.4871(2) 0.0321 1.0000 Uani . . . . . .
C18 C 1.1268(3) 0.6827(3) 0.6985(2) 0.0300 1.0000 Uani . . . . . .
C19 C 1.0699(3) 0.7312(3) 0.7413(2) 0.0374 1.0000 Uani . . . . . .
C20 C 1.1074(3) 0.5994(3) 0.7093(2) 0.0406 1.0000 Uani . . . . . .
C21 C 1.2187(3) 0.6973(4) 0.7231(2) 0.0462 1.0000 Uani . . . . . .
C22 C 1.2551(3) 0.7622(4) 0.4849(2) 0.0506 1.0000 Uani . . . . . .
C23 C 1.2817(4) 0.8400(4) 0.5106(3) 0.0612 1.0000 Uani . . . . . .
C24 C 1.3277(4) 0.7081(5) 0.4978(3) 0.0713 1.0000 Uani . . . . . .
C25 C 1.2382(4) 0.7663(6) 0.4094(3) 0.0828 1.0000 Uani . . . . . .
C26 C 0.8594(3) 0.8469(3) 0.6852(2) 0.0349 1.0000 Uani . . . . . .
C27 C 0.8169(3) 0.8930(3) 0.7289(2) 0.0371 1.0000 Uani . . . . . .
C28 C 0.7426(3) 0.8567(3) 0.7413(2) 0.0367 1.0000 Uani . . . . . .
C29 C 0.9415(3) 0.8638(3) 0.6529(3) 0.0415 1.0000 Uani . . . . . .
C30 C 0.6719(4) 0.8777(3) 0.7838(3) 0.0549 1.0000 Uani . . . . . .
C31 C 0.6427(3) 0.6953(3) 0.5287(2) 0.0371 1.0000 Uani . . . . . .
C32 C 0.5626(3) 0.7220(3) 0.5409(3) 0.0462 1.0000 Uani . . . . . .
C33 C 0.5637(3) 0.7441(3) 0.6060(2) 0.0399 1.0000 Uani . . . . . .
C34 C 0.6706(3) 0.6682(4) 0.4639(2) 0.0456 1.0000 Uani . . . . . .
C35 C 0.4964(4) 0.7773(4) 0.6457(3) 0.0550 1.0000 Uani . . . . . .
C36 C 0.6728(3) 0.7368(3) 0.6996(2) 0.0289 1.0000 Uani . . . . . .
C37 C 0.6816(3) 0.6632(2) 0.7381(2) 0.0266 1.0000 Uani . . . . . .
C38 C 0.7490(3) 0.6118(3) 0.7306(2) 0.0269 1.0000 Uani . . . . . .
C39 C 0.7515(3) 0.5471(3) 0.7740(2) 0.0291 1.0000 Uani . . . . . .
C40 C 0.6842(3) 0.5361(3) 0.8146(2) 0.0309 1.0000 Uani . . . . . .
C41 C 0.6153(3) 0.5838(3) 0.8195(2) 0.0308 1.0000 Uani . . . . . .
C42 C 0.6169(3) 0.6490(3) 0.7809(2) 0.0334 1.0000 Uani . . . . . .
C43 C 0.8300(3) 0.4942(3) 0.7778(2) 0.0351 1.0000 Uani . . . . . .
C44 C 0.8409(4) 0.4545(3) 0.7115(3) 0.0439 1.0000 Uani . . . . . .
C45 C 0.8223(3) 0.4334(3) 0.8311(3) 0.0432 1.0000 Uani . . . . . .
C46 C 0.9091(3) 0.5415(3) 0.7955(3) 0.0433 1.0000 Uani . . . . . .
C47 C 0.5414(3) 0.5682(3) 0.8634(2) 0.0409 1.0000 Uani . U . . . .
C48 C 0.5314(4) 0.6331(4) 0.9121(3) 0.0685 1.0000 Uani . U . . . .
C49 C 0.4600(5) 0.5615(6) 0.8214(4) 0.0921 1.0000 Uani . U . . . .
C50 C 0.5552(5) 0.4965(4) 0.9049(4) 0.0779 1.0000 Uani . U . . . .
C51 C 0.4082(8) 0.5569(6) 0.6258(6) 0.1237 1.0000 Uani . U . . . .
C52 C 0.4971(7) 0.5278(6) 0.6272(5) 0.1047 1.0000 Uani . U . . . .
C53 C 0.5791(5) 0.4226(5) 0.6591(5) 0.0914 1.0000 Uani . U . . . .
C54 C 0.5811(6) 0.3512(6) 0.6928(5) 0.1067 1.0000 Uani . U . . . .
H21 H 0.8465 0.4391 0.4564 0.0451 1.0000 Uiso R . . . . .
H41 H 0.7254 0.4489 0.5450 0.0588 1.0000 Uiso R . . . . .
H42 H 0.7556 0.5025 0.6075 0.0588 1.0000 Uiso R . . . . .
H43 H 0.6897 0.5354 0.5497 0.0588 1.0000 Uiso R . . . . .
H51 H 0.9792 0.4832 0.3820 0.0490 1.0000 Uiso R . . . . .
H52 H 1.0415 0.5408 0.4249 0.0490 1.0000 Uiso R . . . . .
H53 H 0.9741 0.5743 0.3684 0.0490 1.0000 Uiso R . . . . .
H71 H 0.7765 0.8677 0.4001 0.0495 1.0000 Uiso R . . . . .
H91 H 0.7162 0.9125 0.5117 0.0560 1.0000 Uiso R . . . . .
H92 H 0.7861 0.9015 0.5733 0.0560 1.0000 Uiso R . . . . .
H93 H 0.7061 0.8430 0.5638 0.0560 1.0000 Uiso R . . . . .
H101 H 0.8663 0.7869 0.3122 0.0562 1.0000 Uiso R . . . . .
H102 H 0.9555 0.7569 0.3476 0.0562 1.0000 Uiso R . . . . .
H103 H 0.8750 0.6992 0.3371 0.0562 1.0000 Uiso R . . . . .
H111 H 0.9721 0.6733 0.4320 0.0344 1.0000 Uiso R . . . . .
H151 H 1.2348 0.7352 0.6123 0.0409 1.0000 Uiso R . . . . .
H171 H 1.0938 0.7222 0.4378 0.0423 1.0000 Uiso R . . . . .
H191 H 1.0813 0.7177 0.7889 0.0531 1.0000 Uiso R . . . . .
H192 H 1.0828 0.7860 0.7346 0.0531 1.0000 Uiso R . . . . .
H193 H 1.0087 0.7213 0.7285 0.0531 1.0000 Uiso R . . . . .
H201 H 1.1167 0.5869 0.7573 0.0538 1.0000 Uiso R . . . . .
H202 H 1.1454 0.5672 0.6829 0.0538 1.0000 Uiso R . . . . .
H203 H 1.0467 0.5895 0.6951 0.0538 1.0000 Uiso R . . . . .
H211 H 1.2254 0.6849 0.7712 0.0618 1.0000 Uiso R . . . . .
H212 H 1.2333 0.7517 0.7162 0.0618 1.0000 Uiso R . . . . .
H213 H 1.2574 0.6645 0.6979 0.0618 1.0000 Uiso R . . . . .
H231 H 1.3329 0.8576 0.4876 0.0769 1.0000 Uiso R . . . . .
H232 H 1.2956 0.8367 0.5592 0.0769 1.0000 Uiso R . . . . .
H233 H 1.2341 0.8767 0.5020 0.0769 1.0000 Uiso R . . . . .
H241 H 1.3796 0.7253 0.4756 0.0874 1.0000 Uiso R . . . . .
H242 H 1.3408 0.7044 0.5465 0.0874 1.0000 Uiso R . . . . .
H243 H 1.3099 0.6573 0.4802 0.0874 1.0000 Uiso R . . . . .
H251 H 1.2903 0.7846 0.3880 0.1027 1.0000 Uiso R . . . . .
H252 H 1.1899 0.8015 0.3982 0.1027 1.0000 Uiso R . . . . .
H253 H 1.2235 0.7143 0.3929 0.1027 1.0000 Uiso R . . . . .
H271 H 0.8362 0.9430 0.7472 0.0467 1.0000 Uiso R . . . . .
H291 H 0.9648 0.9134 0.6693 0.0534 1.0000 Uiso R . . . . .
H292 H 0.9834 0.8226 0.6641 0.0534 1.0000 Uiso R . . . . .
H293 H 0.9307 0.8662 0.6039 0.0534 1.0000 Uiso R . . . . .
H301 H 0.6845 0.9281 0.8045 0.0742 1.0000 Uiso R . . . . .
H302 H 0.6658 0.8388 0.8191 0.0742 1.0000 Uiso R . . . . .
H303 H 0.6178 0.8808 0.7559 0.0742 1.0000 Uiso R . . . . .
H321 H 0.5127 0.7245 0.5085 0.0575 1.0000 Uiso R . . . . .
H341 H 0.7304 0.6492 0.4686 0.0592 1.0000 Uiso R . . . . .
H342 H 0.6325 0.6267 0.4465 0.0592 1.0000 Uiso R . . . . .
H343 H 0.6680 0.7113 0.4319 0.0592 1.0000 Uiso R . . . . .
H351 H 0.4429 0.7839 0.6175 0.0692 1.0000 Uiso R . . . . .
H352 H 0.5158 0.8277 0.6632 0.0692 1.0000 Uiso R . . . . .
H353 H 0.4854 0.7428 0.6834 0.0692 1.0000 Uiso R . . . . .
H361 H 0.6247 0.7635 0.7202 0.0385 1.0000 Uiso R . . . . .
H401 H 0.6857 0.4897 0.8429 0.0413 1.0000 Uiso R . . . . .
H421 H 0.5707 0.6874 0.7848 0.0425 1.0000 Uiso R . . . . .
H441 H 0.8918 0.4207 0.7155 0.0593 1.0000 Uiso R . . . . .
H442 H 0.8491 0.4932 0.6763 0.0593 1.0000 Uiso R . . . . .
H443 H 0.7892 0.4235 0.6995 0.0593 1.0000 Uiso R . . . . .
H451 H 0.8741 0.4006 0.8324 0.0558 1.0000 Uiso R . . . . .
H452 H 0.8167 0.4576 0.8753 0.0558 1.0000 Uiso R . . . . .
H453 H 0.7709 0.4020 0.8199 0.0558 1.0000 Uiso R . . . . .
H461 H 0.9602 0.5079 0.7984 0.0569 1.0000 Uiso R . . . . .
H462 H 0.9029 0.5675 0.8388 0.0569 1.0000 Uiso R . . . . .
H463 H 0.9160 0.5803 0.7602 0.0569 1.0000 Uiso R . . . . .
H481 H 0.4829 0.6223 0.9407 0.0936 1.0000 Uiso R . . . . .
H482 H 0.5849 0.6392 0.9403 0.0936 1.0000 Uiso R . . . . .
H483 H 0.5197 0.6808 0.8866 0.0936 1.0000 Uiso R . . . . .
H491 H 0.4119 0.5515 0.8507 0.1216 1.0000 Uiso R . . . . .
H492 H 0.4492 0.6098 0.7966 0.1216 1.0000 Uiso R . . . . .
H493 H 0.4647 0.5188 0.7895 0.1216 1.0000 Uiso R . . . . .
H501 H 0.5053 0.4892 0.9329 0.1021 1.0000 Uiso R . . . . .
H502 H 0.6084 0.4996 0.9338 0.1021 1.0000 Uiso R . . . . .
H503 H 0.5592 0.4527 0.8740 0.1021 1.0000 Uiso R . . . . .
H511 H 0.4078 0.6089 0.6063 0.1466 1.0000 Uiso R . . . . .
H512 H 0.3880 0.5594 0.6718 0.1466 1.0000 Uiso R . . . . .
H513 H 0.3697 0.5232 0.5983 0.1466 1.0000 Uiso R . . . . .
H521 H 0.5357 0.5613 0.6548 0.1173 1.0000 Uiso R . . . . .
H522 H 0.5175 0.5251 0.5813 0.1173 1.0000 Uiso R . . . . .
H531 H 0.6171 0.4591 0.6841 0.1099 1.0000 Uiso R . . . . .
H532 H 0.5984 0.4160 0.6136 0.1099 1.0000 Uiso R . . . . .
H541 H 0.6411 0.3325 0.6942 0.1240 1.0000 Uiso R . . . . .
H542 H 0.5622 0.3570 0.7389 0.1240 1.0000 Uiso R . . . . .
H543 H 0.5434 0.3139 0.6684 0.1240 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Mg 0.0486 0.0363 5.4204 2.8275 2.1735 79.2611 1.2269 0.3808 2.3073 7.1937
0.8584 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Mg1 . O2 . 98.49(14) yes
O1 . Mg1 . N1 . 85.93(14) yes
O2 . Mg1 . N1 . 101.44(14) yes
O1 . Mg1 . N3 . 91.81(14) yes
O2 . Mg1 . N3 . 168.96(15) yes
N1 . Mg1 . N3 . 83.15(14) yes
O1 . Mg1 . N5 . 100.94(14) yes
O2 . Mg1 . N5 . 87.98(14) yes
N1 . Mg1 . N5 . 167.49(15) yes
N3 . Mg1 . N5 . 86.17(14) yes
O1 . Mg1 . N7 . 172.84(14) yes
O2 . Mg1 . N7 . 87.68(14) yes
N1 . Mg1 . N7 . 89.30(14) yes
N3 . Mg1 . N7 . 82.31(14) yes
N5 . Mg1 . N7 . 82.81(14) yes
Mg1 . O1 . C13 . 139.7(3) yes
Mg1 . O2 . C38 . 144.7(3) yes
C52 . O3 . C53 . 112.8(7) yes
Mg1 . N1 . N2 . 117.9(3) yes
Mg1 . N1 . C1 . 135.5(3) yes
N2 . N1 . C1 . 105.2(3) yes
N1 . N2 . C3 . 111.5(4) yes
N1 . N2 . C11 . 122.5(3) yes
C3 . N2 . C11 . 125.4(3) yes
Mg1 . N3 . N4 . 114.5(3) yes
Mg1 . N3 . C6 . 134.4(3) yes
N4 . N3 . C6 . 104.3(4) yes
N3 . N4 . C8 . 112.1(4) yes
N3 . N4 . C11 . 121.5(3) yes
C8 . N4 . C11 . 126.3(4) yes
Mg1 . N5 . N6 . 120.6(3) yes
Mg1 . N5 . C26 . 134.1(3) yes
N6 . N5 . C26 . 105.4(4) yes
N5 . N6 . C28 . 111.3(4) yes
N5 . N6 . C36 . 123.1(3) yes
C28 . N6 . C36 . 125.3(4) yes
Mg1 . N7 . N8 . 117.5(3) yes
Mg1 . N7 . C31 . 136.9(3) yes
N8 . N7 . C31 . 104.5(4) yes
N7 . N8 . C33 . 112.0(4) yes
N7 . N8 . C36 . 122.7(3) yes
C33 . N8 . C36 . 125.1(4) yes
N1 . C1 . C2 . 111.2(4) yes
N1 . C1 . C4 . 121.1(4) yes
C2 . C1 . C4 . 127.7(4) yes
C1 . C2 . C3 . 105.6(4) yes
C1 . C2 . H21 . 127.0 no
C3 . C2 . H21 . 127.4 no
C2 . C3 . N2 . 106.5(4) yes
C2 . C3 . C5 . 131.3(4) yes
N2 . C3 . C5 . 122.2(4) yes
C1 . C4 . H41 . 109.8 no
C1 . C4 . H42 . 109.2 no
H41 . C4 . H42 . 109.5 no
C1 . C4 . H43 . 109.4 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.5 no
C3 . C5 . H51 . 109.3 no
C3 . C5 . H52 . 109.9 no
H51 . C5 . H52 . 109.5 no
C3 . C5 . H53 . 109.1 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
N3 . C6 . C7 . 111.0(4) yes
N3 . C6 . C9 . 123.0(4) yes
C7 . C6 . C9 . 126.0(5) yes
C6 . C7 . C8 . 106.4(4) yes
C6 . C7 . H71 . 127.0 no
C8 . C7 . H71 . 126.6 no
C7 . C8 . N4 . 106.3(4) yes
C7 . C8 . C10 . 130.7(4) yes
N4 . C8 . C10 . 122.9(4) yes
C6 . C9 . H91 . 109.9 no
C6 . C9 . H92 . 109.0 no
H91 . C9 . H92 . 109.5 no
C6 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C8 . C10 . H101 . 109.5 no
C8 . C10 . H102 . 109.6 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 109.2 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
N2 . C11 . N4 . 109.6(3) yes
N2 . C11 . C12 . 116.4(3) yes
N4 . C11 . C12 . 116.2(4) yes
N2 . C11 . H111 . 104.2 no
N4 . C11 . H111 . 104.4 no
C12 . C11 . H111 . 104.3 no
C11 . C12 . C13 . 123.2(4) yes
C11 . C12 . C17 . 114.6(4) yes
C13 . C12 . C17 . 122.2(4) yes
C12 . C13 . O1 . 121.6(4) yes
C12 . C13 . C14 . 116.4(4) yes
O1 . C13 . C14 . 122.1(4) yes
C13 . C14 . C15 . 117.9(4) yes
C13 . C14 . C18 . 121.3(4) yes
C15 . C14 . C18 . 120.6(4) yes
C14 . C15 . C16 . 125.3(4) yes
C14 . C15 . H151 . 116.9 no
C16 . C15 . H151 . 117.8 no
C15 . C16 . C17 . 116.0(4) yes
C15 . C16 . C22 . 119.9(4) yes
C17 . C16 . C22 . 124.1(4) yes
C12 . C17 . C16 . 121.9(4) yes
C12 . C17 . H171 . 119.0 no
C16 . C17 . H171 . 119.1 no
C14 . C18 . C19 . 111.7(4) yes
C14 . C18 . C20 . 109.0(4) yes
C19 . C18 . C20 . 109.2(4) yes
C14 . C18 . C21 . 111.9(4) yes
C19 . C18 . C21 . 106.9(4) yes
C20 . C18 . C21 . 108.0(4) yes
C18 . C19 . H191 . 109.3 no
C18 . C19 . H192 . 109.5 no
H191 . C19 . H192 . 109.5 no
C18 . C19 . H193 . 109.7 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C18 . C20 . H201 . 109.5 no
C18 . C20 . H202 . 110.0 no
H201 . C20 . H202 . 109.5 no
C18 . C20 . H203 . 108.9 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C18 . C21 . H211 . 109.6 no
C18 . C21 . H212 . 109.7 no
H211 . C21 . H212 . 109.5 no
C18 . C21 . H213 . 109.1 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C16 . C22 . C23 . 109.8(4) yes
C16 . C22 . C24 . 110.6(5) yes
C23 . C22 . C24 . 108.7(5) yes
C16 . C22 . C25 . 111.3(4) yes
C23 . C22 . C25 . 109.2(6) yes
C24 . C22 . C25 . 107.1(5) yes
C22 . C23 . H231 . 109.6 no
C22 . C23 . H232 . 109.1 no
H231 . C23 . H232 . 109.5 no
C22 . C23 . H233 . 109.6 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C22 . C24 . H241 . 111.1 no
C22 . C24 . H242 . 109.3 no
H241 . C24 . H242 . 109.5 no
C22 . C24 . H243 . 108.0 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
C22 . C25 . H251 . 109.9 no
C22 . C25 . H252 . 110.2 no
H251 . C25 . H252 . 109.5 no
C22 . C25 . H253 . 108.4 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
N5 . C26 . C27 . 110.8(4) yes
N5 . C26 . C29 . 121.6(4) yes
C27 . C26 . C29 . 127.5(5) yes
C26 . C27 . C28 . 106.6(4) yes
C26 . C27 . H271 . 127.1 no
C28 . C27 . H271 . 126.3 no
C27 . C28 . N6 . 105.9(4) yes
C27 . C28 . C30 . 131.4(5) yes
N6 . C28 . C30 . 122.7(5) yes
C26 . C29 . H291 . 109.7 no
C26 . C29 . H292 . 109.2 no
H291 . C29 . H292 . 109.5 no
C26 . C29 . H293 . 109.5 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C28 . C30 . H301 . 109.1 no
C28 . C30 . H302 . 110.2 no
H301 . C30 . H302 . 109.5 no
C28 . C30 . H303 . 109.1 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
N7 . C31 . C32 . 110.6(4) yes
N7 . C31 . C34 . 123.7(4) yes
C32 . C31 . C34 . 125.6(4) yes
C31 . C32 . C33 . 107.5(4) yes
C31 . C32 . H321 . 126.3 no
C33 . C32 . H321 . 126.2 no
C32 . C33 . N8 . 105.3(4) yes
C32 . C33 . C35 . 131.1(5) yes
N8 . C33 . C35 . 123.6(4) yes
C31 . C34 . H341 . 110.1 no
C31 . C34 . H342 . 110.5 no
H341 . C34 . H342 . 109.5 no
C31 . C34 . H343 . 108.9 no
H341 . C34 . H343 . 108.9 no
H342 . C34 . H343 . 108.9 no
C33 . C35 . H351 . 109.9 no
C33 . C35 . H352 . 109.3 no
H351 . C35 . H352 . 109.5 no
C33 . C35 . H353 . 109.2 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
N6 . C36 . N8 . 110.9(3) yes
N6 . C36 . C37 . 117.4(4) yes
N8 . C36 . C37 . 114.8(4) yes
N6 . C36 . H361 . 103.9 no
N8 . C36 . H361 . 103.9 no
C37 . C36 . H361 . 104.0 no
C36 . C37 . C38 . 123.0(4) yes
C36 . C37 . C42 . 115.0(4) yes
C38 . C37 . C42 . 122.0(4) yes
C37 . C38 . O2 . 121.8(4) yes
C37 . C38 . C39 . 116.2(4) yes
O2 . C38 . C39 . 121.9(4) yes
C38 . C39 . C40 . 118.3(4) yes
C38 . C39 . C43 . 120.5(4) yes
C40 . C39 . C43 . 121.2(4) yes
C39 . C40 . C41 . 125.7(4) yes
C39 . C40 . H401 . 117.2 no
C41 . C40 . H401 . 117.1 no
C40 . C41 . C42 . 115.3(4) yes
C40 . C41 . C47 . 123.8(4) yes
C42 . C41 . C47 . 120.9(4) yes
C41 . C42 . C37 . 122.2(4) yes
C41 . C42 . H421 . 118.8 no
C37 . C42 . H421 . 119.0 no
C39 . C43 . C44 . 110.8(4) yes
C39 . C43 . C45 . 111.6(4) yes
C44 . C43 . C45 . 108.3(4) yes
C39 . C43 . C46 . 108.8(4) yes
C44 . C43 . C46 . 109.3(4) yes
C45 . C43 . C46 . 108.0(4) yes
C43 . C44 . H441 . 109.0 no
C43 . C44 . H442 . 109.6 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 109.7 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C43 . C45 . H451 . 109.4 no
C43 . C45 . H452 . 110.3 no
H451 . C45 . H452 . 109.5 no
C43 . C45 . H453 . 108.7 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C43 . C46 . H461 . 109.5 no
C43 . C46 . H462 . 110.0 no
H461 . C46 . H462 . 109.5 no
C43 . C46 . H463 . 108.9 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C41 . C47 . C48 . 110.4(5) yes
C41 . C47 . C49 . 109.7(5) yes
C48 . C47 . C49 . 108.1(6) yes
C41 . C47 . C50 . 112.3(5) yes
C48 . C47 . C50 . 106.4(5) yes
C49 . C47 . C50 . 109.8(6) yes
C47 . C48 . H481 . 109.8 no
C47 . C48 . H482 . 109.9 no
H481 . C48 . H482 . 109.5 no
C47 . C48 . H483 . 108.7 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
C47 . C49 . H491 . 109.2 no
C47 . C49 . H492 . 109.6 no
H491 . C49 . H492 . 109.5 no
C47 . C49 . H493 . 109.6 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C47 . C50 . H501 . 108.9 no
C47 . C50 . H502 . 111.6 no
H501 . C50 . H502 . 109.5 no
C47 . C50 . H503 . 107.9 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
C52 . C51 . H511 . 108.2 no
C52 . C51 . H512 . 109.9 no
H511 . C51 . H512 . 109.5 no
C52 . C51 . H513 . 110.3 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C51 . C52 . O3 . 108.5(8) yes
C51 . C52 . H521 . 110.5 no
O3 . C52 . H521 . 109.2 no
C51 . C52 . H522 . 110.1 no
O3 . C52 . H522 . 109.0 no
H521 . C52 . H522 . 109.5 no
O3 . C53 . C54 . 112.4(6) yes
O3 . C53 . H531 . 107.3 no
C54 . C53 . H531 . 109.1 no
O3 . C53 . H532 . 108.1 no
C54 . C53 . H532 . 109.8 no
H531 . C53 . H532 . 110.1 no
C53 . C54 . H541 . 107.5 no
C53 . C54 . H542 . 110.7 no
H541 . C54 . H542 . 109.5 no
C53 . C54 . H543 . 110.2 no
H541 . C54 . H543 . 109.5 no
H542 . C54 . H543 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 . O1 . 1.979(3) yes
Mg1 . O2 . 1.964(3) yes
Mg1 . N1 . 2.206(4) yes
Mg1 . N3 . 2.315(4) yes
Mg1 . N5 . 2.187(4) yes
Mg1 . N7 . 2.312(4) yes
O1 . C13 . 1.312(5) yes
O2 . C38 . 1.314(5) yes
O3 . C52 . 1.415(10) yes
O3 . C53 . 1.390(10) yes
N1 . N2 . 1.367(5) yes
N1 . C1 . 1.324(6) yes
N2 . C3 . 1.364(6) yes
N2 . C11 . 1.468(6) yes
N3 . N4 . 1.374(5) yes
N3 . C6 . 1.346(6) yes
N4 . C8 . 1.358(6) yes
N4 . C11 . 1.459(6) yes
N5 . N6 . 1.373(5) yes
N5 . C26 . 1.320(6) yes
N6 . C28 . 1.363(6) yes
N6 . C36 . 1.465(6) yes
N7 . N8 . 1.375(5) yes
N7 . C31 . 1.345(6) yes
N8 . C33 . 1.362(6) yes
N8 . C36 . 1.453(6) yes
C1 . C2 . 1.408(7) yes
C1 . C4 . 1.501(6) yes
C2 . C3 . 1.372(7) yes
C2 . H21 . 1.000 no
C3 . C5 . 1.495(6) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C4 . H43 . 1.000 no
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
C6 . C7 . 1.397(7) yes
C6 . C9 . 1.486(7) yes
C7 . C8 . 1.371(7) yes
C7 . H71 . 1.000 no
C8 . C10 . 1.503(7) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . C12 . 1.515(6) yes
C11 . H111 . 1.000 no
C12 . C13 . 1.414(6) yes
C12 . C17 . 1.390(6) yes
C13 . C14 . 1.441(6) yes
C14 . C15 . 1.389(6) yes
C14 . C18 . 1.540(6) yes
C15 . C16 . 1.389(7) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.379(6) yes
C16 . C22 . 1.541(6) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.539(6) yes
C18 . C20 . 1.521(7) yes
C18 . C21 . 1.529(7) yes
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C19 . H193 . 1.000 no
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . C23 . 1.520(9) yes
C22 . C24 . 1.504(10) yes
C22 . C25 . 1.542(8) yes
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C23 . H233 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
C26 . C27 . 1.398(7) yes
C26 . C29 . 1.508(7) yes
C27 . C28 . 1.369(7) yes
C27 . H271 . 1.000 no
C28 . C30 . 1.487(7) yes
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C29 . H293 . 1.000 no
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C30 . H303 . 1.000 no
C31 . C32 . 1.380(7) yes
C31 . C34 . 1.485(7) yes
C32 . C33 . 1.375(7) yes
C32 . H321 . 1.000 no
C33 . C35 . 1.484(7) yes
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C34 . H343 . 1.000 no
C35 . H351 . 1.000 no
C35 . H352 . 1.000 no
C35 . H353 . 1.000 no
C36 . C37 . 1.518(6) yes
C36 . H361 . 1.000 no
C37 . C38 . 1.410(6) yes
C37 . C42 . 1.393(6) yes
C38 . C39 . 1.443(6) yes
C39 . C40 . 1.389(6) yes
C39 . C43 . 1.547(7) yes
C40 . C41 . 1.382(7) yes
C40 . H401 . 1.000 no
C41 . C42 . 1.393(7) yes
C41 . C47 . 1.525(6) yes
C42 . H421 . 1.000 no
C43 . C44 . 1.535(7) yes
C43 . C45 . 1.533(7) yes
C43 . C46 . 1.528(7) yes
C44 . H441 . 1.000 no
C44 . H442 . 1.000 no
C44 . H443 . 1.000 no
C45 . H451 . 1.000 no
C45 . H452 . 1.000 no
C45 . H453 . 1.000 no
C46 . H461 . 1.000 no
C46 . H462 . 1.000 no
C46 . H463 . 1.000 no
C47 . C48 . 1.526(9) yes
C47 . C49 . 1.507(10) yes
C47 . C50 . 1.531(9) yes
C48 . H481 . 1.000 no
C48 . H482 . 1.000 no
C48 . H483 . 1.000 no
C49 . H491 . 1.000 no
C49 . H492 . 1.000 no
C49 . H493 . 1.000 no
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
C50 . H503 . 1.000 no
C51 . C52 . 1.490(15) yes
C51 . H511 . 1.000 no
C51 . H512 . 1.000 no
C51 . H513 . 1.000 no
C52 . H521 . 1.000 no
C52 . H522 . 1.000 no
C53 . C54 . 1.434(12) yes
C53 . H531 . 1.000 no
C53 . H532 . 0.992 no
C54 . H541 . 1.000 no
C54 . H542 . 1.000 no
C54 . H543 . 1.000 no
