#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:48:00 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128825.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_7128825
loop_
_publ_author_name
'Yuvaraj, K.'
'Jones, Cameron'
_publ_section_title
;
 Reductive coupling of CO with magnesium anthracene complexes: formation
 of magnesium enediolates.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9224
_journal_page_last               9227
_journal_paper_doi               10.1039/d1cc03890g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(C132 H152 Mg4 N8 O4), 6(C6 H14), 3(C7 H8)'
_chemical_formula_sum            'C321 H412 Mg8 N16 O8'
_chemical_formula_weight         4817.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-17 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.114(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   33.1446(7)
_cell_length_b                   18.8553(3)
_cell_length_c                   23.5022(5)
_cell_measurement_reflns_used    16784
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.3950
_cell_measurement_theta_min      3.7120
_cell_volume                     13878.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1360
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            153548
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.527
_diffrn_reflns_theta_min         3.669
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       block
_exptl_crystal_F_000             5220
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_platon_squeeze_details
;
 After refinement of the main molecule, the residual electron density was 
 partially modelled as a mixture of disordered solvent (3 x C6H14 and 
 1.5 x PhMe in the ASU). However, the refinement of the solvent models was 
 unsatisfactory and consequently the resdiual electron density was accounted 
 for using PLATON/SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18.).
;
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1379
_refine_ls_number_reflns         28946
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0738P)²+3.9876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16999
_reflns_number_total             28946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03890g2.cif
_cod_data_source_block           cj1500
_cod_depositor_comments
'Adding full bibliography for 7128823--7128826.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128825
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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
Mg1 Mg 0.62410(3) 0.33731(5) 0.29362(4) 0.0341(2) Uani 1 1 d . . . . .
Mg2 Mg 0.73105(3) 0.41248(4) 0.36681(4) 0.03006(19) Uani 1 1 d . . . . .
Mg3 Mg 0.77422(3) 0.55868(5) 0.41093(4) 0.0322(2) Uani 1 1 d . . . . .
Mg4 Mg 0.85558(3) 0.67619(5) 0.40352(5) 0.0386(2) Uani 1 1 d . . . . .
O1 O 0.66423(6) 0.41488(9) 0.30497(8) 0.0326(4) Uani 1 1 d . . . . .
O2 O 0.72130(6) 0.52101(9) 0.35794(8) 0.0341(4) Uani 1 1 d . . . . .
O3 O 0.78984(5) 0.45439(9) 0.40975(8) 0.0324(4) Uani 1 1 d . . . . .
O4 O 0.83448(6) 0.58287(9) 0.41691(9) 0.0362(4) Uani 1 1 d . . . . .
N1 N 0.59228(7) 0.29360(12) 0.20943(10) 0.0376(5) Uani 1 1 d . . . . .
N2 N 0.56730(7) 0.34977(13) 0.31221(11) 0.0396(6) Uani 1 1 d . . . . .
N3 N 0.73901(7) 0.31054(11) 0.33158(10) 0.0331(5) Uani 1 1 d . . . . .
N4 N 0.71586(7) 0.35556(12) 0.43469(10) 0.0355(5) Uani 1 1 d . . . . .
N5 N 0.91091(8) 0.71667(13) 0.46427(12) 0.0460(6) Uani 1 1 d . . . . .
N6 N 0.88359(8) 0.67116(13) 0.33746(12) 0.0448(6) Uani 1 1 d . . . . .
N7 N 0.76546(8) 0.65300(12) 0.45521(11) 0.0385(5) Uani 1 1 d . . . . .
N8 N 0.76481(8) 0.84336(13) 0.36789(12) 0.0467(6) Uani 1 1 d . . . . .
C1 C 0.65604(8) 0.48430(14) 0.28817(12) 0.0321(6) Uani 1 1 d . . . . .
C01K C 0.94883(10) 0.69665(16) 0.46108(16) 0.0480(8) Uani 1 1 d . . . . .
C2 C 0.68378(8) 0.53537(14) 0.31373(12) 0.0330(6) Uani 1 1 d . . . . .
C3 C 0.67244(9) 0.60768(15) 0.28465(14) 0.0395(7) Uani 1 1 d . . . . .
H3 H 0.693030 0.644509 0.304774 0.047 Uiso 1 1 calc R U . . .
C4 C 0.66940(10) 0.59668(15) 0.21897(14) 0.0418(7) Uani 1 1 d . . . . .
C5 C 0.69030(11) 0.63349(17) 0.18593(18) 0.0547(9) Uani 1 1 d . . . . .
H5 H 0.709747 0.668908 0.204217 0.066 Uiso 1 1 calc R U . . .
C6 C 0.68231(13) 0.6177(2) 0.12578(18) 0.0639(10) Uani 1 1 d . . . . .
H6 H 0.697095 0.641325 0.104013 0.077 Uiso 1 1 calc R U . . .
C7 C 0.65269(14) 0.5673(2) 0.09834(18) 0.0659(10) Uani 1 1 d . . . . .
H7 H 0.646915 0.557923 0.057595 0.079 Uiso 1 1 calc R U . . .
C8 C 0.63093(11) 0.52973(19) 0.13061(15) 0.0540(9) Uani 1 1 d . . . . .
H8 H 0.610704 0.495749 0.111472 0.065 Uiso 1 1 calc R U . . .
C9 C 0.63974(9) 0.54350(15) 0.19079(14) 0.0414(7) Uani 1 1 d . . . . .
C10 C 0.61929(9) 0.50956(15) 0.23407(13) 0.0391(7) Uani 1 1 d . . . . .
H10 H 0.599192 0.471541 0.215252 0.047 Uiso 1 1 calc R U . . .
C11 C 0.59809(9) 0.57155(16) 0.25405(14) 0.0436(7) Uani 1 1 d . . . . .
C12 C 0.55490(10) 0.58122(18) 0.24410(16) 0.0528(8) Uani 1 1 d . . . . .
H12 H 0.535397 0.546338 0.224716 0.063 Uiso 1 1 calc R U . . .
C13 C 0.54090(11) 0.64355(18) 0.26332(18) 0.0598(10) Uani 1 1 d . . . . .
H13 H 0.511876 0.650652 0.256071 0.072 Uiso 1 1 calc R U . . .
C13A C 0.8524(4) 1.0059(7) 0.3456(9) 0.098(5) Uani 0.299(8) 1 d D U P A 2
H13K H 0.845675 1.013346 0.303092 0.147 Uiso 0.299(8) 1 calc R U P A 2
H13L H 0.882074 0.993670 0.362885 0.147 Uiso 0.299(8) 1 calc R U P A 2
H13M H 0.846842 1.048604 0.364019 0.147 Uiso 0.299(8) 1 calc R U P A 2
C14 C 0.56968(12) 0.69464(18) 0.29295(18) 0.0605(10) Uani 1 1 d . . . . .
H14 H 0.560118 0.735305 0.306939 0.073 Uiso 1 1 calc R U . . .
C15 C 0.61305(10) 0.68594(16) 0.30216(16) 0.0511(8) Uani 1 1 d . . . . .
H15 H 0.632397 0.721063 0.321463 0.061 Uiso 1 1 calc R U . . .
C16 C 0.62709(9) 0.62493(15) 0.28246(14) 0.0420(7) Uani 1 1 d . . . . .
C17 C 0.53209(11) 0.29588(19) 0.11391(15) 0.0574(9) Uani 1 1 d . . . . .
H17A H 0.552372 0.303093 0.093203 0.086 Uiso 1 1 calc R U . . .
H17B H 0.507568 0.325408 0.096272 0.086 Uiso 1 1 calc R U . . .
H17C H 0.523449 0.247034 0.110525 0.086 Uiso 1 1 calc R U . . .
C18 C 0.55237(10) 0.31495(16) 0.17967(14) 0.0419(7) Uani 1 1 d . . . . .
C19 C 0.52629(10) 0.35097(16) 0.20587(14) 0.0447(7) Uani 1 1 d . . . . .
H19 H 0.502524 0.372989 0.179056 0.054 Uiso 1 1 calc R U . . .
C20 C 0.53082(9) 0.35883(15) 0.26759(14) 0.0410(7) Uani 1 1 d . . . . .
C21 C 0.48992(10) 0.37384(19) 0.28066(16) 0.0529(8) Uani 1 1 d . . . . .
H21A H 0.479563 0.330785 0.292752 0.079 Uiso 1 1 calc R U . . .
H21B H 0.468907 0.392099 0.245077 0.079 Uiso 1 1 calc R U . . .
H21C H 0.495325 0.408165 0.312450 0.079 Uiso 1 1 calc R U . . .
C22 C 0.60961(9) 0.24032(17) 0.17978(13) 0.0411(7) Uani 1 1 d . . . . .
C23 C 0.59886(9) 0.16885(17) 0.18494(14) 0.0440(7) Uani 1 1 d . . . . .
C24 C 0.61723(11) 0.11648(19) 0.15885(16) 0.0572(9) Uani 1 1 d . . . . .
H24 H 0.610048 0.069199 0.161478 0.069 Uiso 1 1 calc R U . . .
C25 C 0.64536(12) 0.1333(2) 0.12973(17) 0.0641(10) Uani 1 1 d . . . . .
H25 H 0.657481 0.097751 0.113165 0.077 Uiso 1 1 calc R U . . .
C26 C 0.65572(11) 0.2030(2) 0.12500(16) 0.0639(10) Uani 1 1 d . . . . .
H26 H 0.675052 0.214105 0.105238 0.077 Uiso 1 1 calc R U . . .
C027 C 0.76844(11) 0.77661(17) 0.28083(15) 0.0500(8) Uani 1 1 d . . . . .
H02A H 0.738843 0.780746 0.257059 0.075 Uiso 1 1 calc R U . . .
H02B H 0.778906 0.730926 0.274237 0.075 Uiso 1 1 calc R U . . .
H02C H 0.784499 0.813019 0.269330 0.075 Uiso 1 1 calc R U . . .
C27 C 0.63790(11) 0.2578(2) 0.14918(15) 0.0550(9) Uani 1 1 d . . . . .
C28 C 0.56841(12) 0.14919(17) 0.21719(18) 0.0561(9) Uani 1 1 d . . . . .
H28A H 0.574457 0.178864 0.252724 0.067 Uiso 1 1 calc R U . . .
H28B H 0.539766 0.160646 0.191225 0.067 Uiso 1 1 calc R U . . .
C29 C 0.56866(15) 0.0737(2) 0.2364(2) 0.0847(14) Uani 1 1 d . . . . .
H29A H 0.560317 0.043586 0.201569 0.127 Uiso 1 1 calc R U . . .
H29B H 0.548954 0.067878 0.258291 0.127 Uiso 1 1 calc R U . . .
H29C H 0.596854 0.061002 0.261842 0.127 Uiso 1 1 calc R U . . .
C30 C 0.64888(16) 0.3333(2) 0.14060(18) 0.0821(14) Uani 1 1 d . . . . .
H30A H 0.632906 0.363961 0.158609 0.099 Uiso 1 1 calc R U . . .
H30B H 0.678974 0.340531 0.162314 0.099 Uiso 1 1 calc R U . . .
C31 C 0.64013(19) 0.3556(2) 0.07662(19) 0.0896(15) Uani 1 1 d . . . . .
H31A H 0.651574 0.320989 0.056154 0.134 Uiso 1 1 calc R U . . .
H31B H 0.653330 0.400743 0.075667 0.134 Uiso 1 1 calc R U . . .
H31C H 0.609861 0.359546 0.056964 0.134 Uiso 1 1 calc R U . . .
C32 C 0.56502(9) 0.34907(17) 0.37241(14) 0.0415(7) Uani 1 1 d . . . . .
C33 C 0.56611(10) 0.41286(18) 0.40432(15) 0.0476(8) Uani 1 1 d . . . . .
C34 C 0.56557(11) 0.4080(2) 0.46301(15) 0.0544(9) Uani 1 1 d . . . . .
H34 H 0.566302 0.449443 0.484729 0.065 Uiso 1 1 calc R U . . .
C35 C 0.56398(11) 0.3436(2) 0.49023(16) 0.0590(9) Uani 1 1 d . . . . .
H35 H 0.564453 0.341978 0.529992 0.071 Uiso 1 1 calc R U . . .
C36 C 0.56170(10) 0.2819(2) 0.45798(16) 0.0545(9) Uani 1 1 d . . . . .
H36 H 0.559921 0.238608 0.475970 0.065 Uiso 1 1 calc R U . . .
C37 C 0.56201(10) 0.28325(18) 0.39882(15) 0.0464(7) Uani 1 1 d . . . . .
C38 C 0.56636(12) 0.48354(18) 0.37402(16) 0.0546(8) Uani 1 1 d . . . . .
H38A H 0.550205 0.478853 0.331548 0.066 Uiso 1 1 calc R U . . .
H38B H 0.595564 0.494957 0.377255 0.066 Uiso 1 1 calc R U . . .
C39 C 0.54800(14) 0.5450(2) 0.3995(2) 0.0726(11) Uani 1 1 d . . . . .
H39A H 0.519156 0.534220 0.397011 0.109 Uiso 1 1 calc R U . . .
H39B H 0.548324 0.587184 0.376818 0.109 Uiso 1 1 calc R U . . .
H39C H 0.564925 0.552399 0.440886 0.109 Uiso 1 1 calc R U . . .
C40 C 0.55874(12) 0.21620(18) 0.36273(16) 0.0542(8) Uani 1 1 d . . . . .
H40A H 0.533385 0.219539 0.327463 0.065 Uiso 1 1 calc R U . . .
H40B H 0.583143 0.214272 0.348637 0.065 Uiso 1 1 calc R U . . .
C41 C 0.55676(17) 0.1475(2) 0.3939(2) 0.0853(14) Uani 1 1 d . . . . .
H41A H 0.581250 0.143580 0.429586 0.128 Uiso 1 1 calc R U . . .
H41B H 0.556514 0.108679 0.367381 0.128 Uiso 1 1 calc R U . . .
H41C H 0.531236 0.146289 0.404742 0.128 Uiso 1 1 calc R U . . .
C42 C 0.70321(10) 0.19800(15) 0.28829(14) 0.0446(7) Uani 1 1 d . . . . .
H42A H 0.713996 0.207182 0.255754 0.067 Uiso 1 1 calc R U . . .
H42B H 0.673440 0.186189 0.272312 0.067 Uiso 1 1 calc R U . . .
H42C H 0.718621 0.159129 0.311975 0.067 Uiso 1 1 calc R U . . .
C43 C 0.70885(9) 0.26344(14) 0.32746(13) 0.0362(6) Uani 1 1 d . . . . .
C44 C 0.67923(9) 0.26919(14) 0.36033(13) 0.0378(7) Uani 1 1 d . . . . .
H44 H 0.651962 0.250558 0.343041 0.045 Uiso 1 1 calc R U . . .
C45 C 0.68951(9) 0.30211(15) 0.41833(13) 0.0368(6) Uani 1 1 d . . . . .
C46 C 0.66954(10) 0.26966(17) 0.46184(14) 0.0474(8) Uani 1 1 d . . . . .
H46A H 0.691079 0.245277 0.493281 0.071 Uiso 1 1 calc R U . . .
H46B H 0.647700 0.236699 0.440680 0.071 Uiso 1 1 calc R U . . .
H46C H 0.657197 0.306452 0.479087 0.071 Uiso 1 1 calc R U . . .
C47 C 0.77035(9) 0.29348(15) 0.30359(13) 0.0371(6) Uani 1 1 d . . . . .
C48 C 0.77334(9) 0.33857(15) 0.25726(13) 0.0389(7) Uani 1 1 d . . . . .
C49 C 0.80070(10) 0.31926(17) 0.22629(15) 0.0464(7) Uani 1 1 d . . . . .
H49 H 0.802660 0.347944 0.195108 0.056 Uiso 1 1 calc R U . . .
C50 C 0.82526(10) 0.25811(18) 0.24069(15) 0.0496(8) Uani 1 1 d . . . . .
H50 H 0.842599 0.245089 0.218317 0.060 Uiso 1 1 calc R U . . .
C51 C 0.82379(10) 0.21696(18) 0.28817(15) 0.0494(8) Uani 1 1 d . . . . .
H51 H 0.840789 0.176613 0.298199 0.059 Uiso 1 1 calc R U . . .
C52 C 0.79739(9) 0.23429(15) 0.32169(14) 0.0409(7) Uani 1 1 d . . . . .
C53 C 0.74722(10) 0.40571(16) 0.24321(13) 0.0416(7) Uani 1 1 d . . . . .
H53A H 0.759627 0.439385 0.275404 0.050 Uiso 1 1 calc R U . . .
H53B H 0.718680 0.394849 0.243485 0.050 Uiso 1 1 calc R U . . .
C54 C 0.74338(11) 0.44188(19) 0.18320(15) 0.0524(8) Uani 1 1 d . . . . .
H54A H 0.771096 0.457209 0.183619 0.079 Uiso 1 1 calc R U . . .
H54B H 0.724766 0.482161 0.177627 0.079 Uiso 1 1 calc R U . . .
H54C H 0.731872 0.408919 0.150794 0.079 Uiso 1 1 calc R U . . .
C55 C 0.79920(10) 0.18942(17) 0.37600(16) 0.0507(8) Uani 1 1 d . . . . .
H55A H 0.787976 0.142661 0.362286 0.061 Uiso 1 1 calc R U . . .
H55B H 0.780887 0.210625 0.396152 0.061 Uiso 1 1 calc R U . . .
C56 C 0.84402(11) 0.18148(18) 0.42123(16) 0.0558(9) Uani 1 1 d . . . . .
H56A H 0.862341 0.160083 0.401808 0.084 Uiso 1 1 calc R U . . .
H56B H 0.842966 0.152011 0.454023 0.084 Uiso 1 1 calc R U . . .
H56C H 0.854962 0.227361 0.436338 0.084 Uiso 1 1 calc R U . . .
C57 C 0.72937(10) 0.37501(18) 0.49746(13) 0.0457(8) Uani 1 1 d . . . . .
C58 C 0.76207(10) 0.3354(2) 0.53859(14) 0.0572(9) Uani 1 1 d . . . . .
C59 C 0.77253(12) 0.3530(3) 0.59981(16) 0.0755(13) Uani 1 1 d . . . . .
H59 H 0.793595 0.327239 0.628244 0.091 Uiso 1 1 calc R U . . .
C60 C 0.75259(14) 0.4069(3) 0.61849(18) 0.0839(15) Uani 1 1 d . . . . .
H60 H 0.759714 0.416700 0.659385 0.101 Uiso 1 1 calc R U . . .
C61 C 0.72224(13) 0.4466(2) 0.57773(17) 0.0683(12) Uani 1 1 d . . . . .
H61 H 0.709696 0.484421 0.591081 0.082 Uiso 1 1 calc R U . . .
C62 C 0.70958(11) 0.43123(18) 0.51563(15) 0.0495(8) Uani 1 1 d . . . . .
C63 C 0.78453(11) 0.2778(2) 0.51769(16) 0.0656(11) Uani 1 1 d . . . . .
H63A H 0.800625 0.298941 0.494227 0.079 Uiso 1 1 calc R U . . .
H63B H 0.763214 0.246896 0.491007 0.079 Uiso 1 1 calc R U . . .
C64 C 0.81468(15) 0.2327(3) 0.5666(2) 0.0965(16) Uani 1 1 d . . . . .
H64A H 0.834046 0.262808 0.595991 0.145 Uiso 1 1 calc R U . . .
H64B H 0.830556 0.201900 0.549213 0.145 Uiso 1 1 calc R U . . .
H64C H 0.798552 0.204672 0.585675 0.145 Uiso 1 1 calc R U . . .
C65 C 0.67524(13) 0.47229(18) 0.47057(17) 0.0579(9) Uani 0.717(12) 1 d . . P B 1
H65A H 0.686436 0.491595 0.440519 0.070 Uiso 0.717(12) 1 calc R U P B 1
H65B H 0.651986 0.440452 0.450272 0.070 Uiso 0.717(12) 1 calc R U P B 1
C66 C 0.65841(17) 0.5312(3) 0.4983(3) 0.061(2) Uani 0.717(12) 1 d . . P B 1
H66A H 0.641994 0.512053 0.521568 0.092 Uiso 0.717(12) 1 calc R U P B 1
H66B H 0.640578 0.561219 0.467157 0.092 Uiso 0.717(12) 1 calc R U P B 1
H66C H 0.681800 0.558363 0.523966 0.092 Uiso 0.717(12) 1 calc R U P B 1
C66A C 0.6682(5) 0.5525(7) 0.4607(8) 0.060(5) Uani 0.283(12) 1 d . . P B 2
H66D H 0.678095 0.576399 0.498830 0.090 Uiso 0.283(12) 1 calc R U P B 2
H66E H 0.638297 0.561783 0.441729 0.090 Uiso 0.283(12) 1 calc R U P B 2
H66F H 0.683740 0.569319 0.435403 0.090 Uiso 0.283(12) 1 calc R U P B 2
C67 C 0.83306(8) 0.45625(14) 0.42228(13) 0.0336(6) Uani 1 1 d . . . . .
C68 C 0.85444(9) 0.51751(14) 0.42748(13) 0.0353(6) Uani 1 1 d . . . . .
C69 C 0.90294(9) 0.50981(15) 0.44986(14) 0.0404(7) Uani 1 1 d . . . . .
H69 H 0.917916 0.555319 0.454091 0.048 Uiso 1 1 calc R U . . .
C70 C 0.91389(9) 0.46854(16) 0.50865(14) 0.0426(7) Uani 1 1 d . . . . .
C71 C 0.94287(10) 0.48769(18) 0.56402(15) 0.0506(8) Uani 1 1 d . . . . .
H71 H 0.957926 0.530052 0.568093 0.061 Uiso 1 1 calc R U . . .
C72 C 0.94921(11) 0.4435(2) 0.61295(17) 0.0601(10) Uani 1 1 d . . . . .
H72 H 0.967885 0.456976 0.650388 0.072 Uiso 1 1 calc R U . . .
C73 C 0.92812(11) 0.3797(2) 0.60677(17) 0.0626(10) Uani 1 1 d . . . . .
H73 H 0.933111 0.349963 0.639947 0.075 Uiso 1 1 calc R U . . .
C74 C 0.89934(10) 0.35903(18) 0.55136(16) 0.0516(8) Uani 1 1 d . . . . .
H74 H 0.885311 0.315656 0.547310 0.062 Uiso 1 1 calc R U . . .
C75 C 0.89198(9) 0.40390(15) 0.50264(14) 0.0409(7) Uani 1 1 d . . . . .
C76 C 0.86201(9) 0.39182(15) 0.43825(13) 0.0389(7) Uani 1 1 d . . . . .
H76 H 0.846176 0.347114 0.433590 0.047 Uiso 1 1 calc R U . . .
C77 C 0.89190(9) 0.39466(16) 0.40027(14) 0.0418(7) Uani 1 1 d . . . . .
C78 C 0.89951(10) 0.34098(17) 0.36531(15) 0.0475(8) Uani 1 1 d . . . . .
H78 H 0.885115 0.297964 0.361278 0.057 Uiso 1 1 calc R U . . .
C79 C 0.92945(11) 0.3529(2) 0.33607(16) 0.0556(9) Uani 1 1 d . . . . .
H79 H 0.934437 0.317714 0.311464 0.067 Uiso 1 1 calc R U . . .
C80 C 0.95181(10) 0.41605(19) 0.34301(16) 0.0542(8) Uani 1 1 d . . . . .
H80 H 0.971794 0.422892 0.323480 0.065 Uiso 1 1 calc R U . . .
C81 C 0.94435(9) 0.46893(18) 0.37905(15) 0.0465(8) Uani 1 1 d . . . . .
H81 H 0.959580 0.511220 0.384350 0.056 Uiso 1 1 calc R U . . .
C82 C 0.91431(9) 0.45872(16) 0.40705(14) 0.0415(7) Uani 1 1 d . . . . .
C83 C 0.98902(11) 0.7101(2) 0.51380(17) 0.0595(9) Uani 1 1 d . . . . .
H83A H 0.997291 0.758851 0.513690 0.089 Uiso 1 1 calc R U . . .
H83B H 1.011541 0.680100 0.510417 0.089 Uiso 1 1 calc R U . . .
H83C H 0.983711 0.699765 0.550718 0.089 Uiso 1 1 calc R U . . .
C84 C 0.95441(10) 0.66519(17) 0.41029(16) 0.0488(8) Uani 1 1 d . . . . .
H84 H 0.980975 0.644552 0.416308 0.059 Uiso 1 1 calc R U . . .
C85 C 0.92541(10) 0.66045(16) 0.35137(16) 0.0465(8) Uani 1 1 d . . . . .
C86 C 0.94415(11) 0.6431(2) 0.30250(17) 0.0595(9) Uani 1 1 d . . . . .
H86A H 0.930883 0.600996 0.281667 0.089 Uiso 1 1 calc R U . . .
H86B H 0.974319 0.635333 0.320178 0.089 Uiso 1 1 calc R U . . .
H86C H 0.939171 0.681853 0.274573 0.089 Uiso 1 1 calc R U . . .
C87 C 0.91027(10) 0.76825(17) 0.51020(17) 0.0518(8) Uani 1 1 d . . . . .
C88 C 0.90054(11) 0.74785(19) 0.56137(17) 0.0556(9) Uani 1 1 d . . . . .
C89 C 0.89477(13) 0.8002(2) 0.5999(2) 0.0697(11) Uani 1 1 d . . . . .
H89 H 0.888080 0.786792 0.633882 0.084 Uiso 1 1 calc R U . . .
C90 C 0.89876(15) 0.8714(2) 0.5889(2) 0.0844(13) Uani 1 1 d . . . . .
H90 H 0.893673 0.905801 0.614142 0.101 Uiso 1 1 calc R U . . .
C91 C 0.91041(15) 0.8904(2) 0.5400(2) 0.0795(13) Uani 1 1 d . . . . .
H91 H 0.914165 0.938225 0.533293 0.095 Uiso 1 1 calc R U . . .
C92 C 0.91680(11) 0.84024(18) 0.49985(19) 0.0604(10) Uani 1 1 d . . . . .
C93 C 0.89780(11) 0.67197(19) 0.57851(16) 0.0579(9) Uani 1 1 d . . . . .
H93A H 0.898827 0.641640 0.545675 0.069 Uiso 1 1 calc R U . . .
H93B H 0.870654 0.664092 0.584810 0.069 Uiso 1 1 calc R U . . .
C94 C 0.93390(13) 0.6516(2) 0.63544(18) 0.0731(11) Uani 1 1 d . . . . .
H94A H 0.960788 0.657116 0.628759 0.110 Uiso 1 1 calc R U . . .
H94B H 0.930475 0.603138 0.645458 0.110 Uiso 1 1 calc R U . . .
H94C H 0.933171 0.681804 0.667993 0.110 Uiso 1 1 calc R U . . .
C95 C 0.93068(13) 0.86417(19) 0.4477(2) 0.0685(11) Uani 1 1 d . . . . .
H95A H 0.942944 0.823886 0.433541 0.082 Uiso 1 1 calc R U . . .
H95B H 0.905559 0.878899 0.415009 0.082 Uiso 1 1 calc R U . . .
C96 C 0.96259(19) 0.9240(3) 0.4616(3) 0.119(2) Uani 1 1 d . . . . .
H96A H 0.950346 0.965063 0.473682 0.179 Uiso 1 1 calc R U . . .
H96B H 0.969968 0.934957 0.426332 0.179 Uiso 1 1 calc R U . . .
H96C H 0.987794 0.909986 0.493587 0.179 Uiso 1 1 calc R U . . .
C97 C 0.85843(10) 0.67746(18) 0.27528(15) 0.0485(8) Uani 1 1 d . . . . .
C98 C 0.85723(11) 0.7438(2) 0.24693(17) 0.0571(9) Uani 1 1 d . . . . .
C99 C 0.83006(14) 0.7517(2) 0.1884(2) 0.0722(12) Uani 1 1 d . . . . .
H99 H 0.828804 0.795118 0.169093 0.087 Uiso 1 1 calc R U . . .
C100 C 0.80486(14) 0.6966(2) 0.15811(18) 0.0706(12) Uani 1 1 d . . . . .
H100 H 0.786673 0.703340 0.118903 0.085 Uiso 1 1 calc R U . . .
C101 C 0.80630(11) 0.6313(2) 0.18534(16) 0.0577(9) Uani 1 1 d . . . . .
H101 H 0.789170 0.594336 0.164523 0.069 Uiso 1 1 calc R U . . .
C102 C 0.83358(10) 0.62087(19) 0.24432(15) 0.0495(8) Uani 1 1 d . . . . .
C103 C 0.88329(14) 0.8043(2) 0.2829(2) 0.0742(12) Uani 1 1 d . . . . .
H10G H 0.913284 0.792414 0.292788 0.089 Uiso 1 1 calc R U . . .
H10H H 0.877264 0.808014 0.320470 0.089 Uiso 1 1 calc R U . . .
C104 C 0.87596(18) 0.8769(2) 0.2525(2) 0.0967(17) Uani 1 1 d . . . . .
H9 H 0.881802 0.874275 0.215118 0.145 Uiso 1 1 calc R U . . .
H21 H 0.894642 0.911023 0.278383 0.145 Uiso 1 1 calc R U . . .
H10I H 0.846831 0.891024 0.244765 0.145 Uiso 1 1 calc R U . . .
C105 C 0.83639(12) 0.54810(18) 0.27193(15) 0.0559(9) Uani 1 1 d . . . . .
H10D H 0.807886 0.532091 0.268573 0.067 Uiso 1 1 calc R U . . .
H10E H 0.852867 0.550964 0.314411 0.067 Uiso 1 1 calc R U . . .
C106 C 0.85702(12) 0.4940(2) 0.24191(19) 0.0684(11) Uani 1 1 d . . . . .
H4 H 0.841063 0.491422 0.199730 0.103 Uiso 1 1 calc R U . . .
H16 H 0.857190 0.448347 0.260029 0.103 Uiso 1 1 calc R U . . .
H10F H 0.885816 0.508237 0.247063 0.103 Uiso 1 1 calc R U . . .
C107 C 0.79298(11) 0.77470(16) 0.48333(15) 0.0475(8) Uani 1 1 d . . . . .
H10A H 0.769340 0.806737 0.476394 0.071 Uiso 1 1 calc R U . . .
H10B H 0.816561 0.799064 0.476938 0.071 Uiso 1 1 calc R U . . .
H10C H 0.801309 0.757582 0.524012 0.071 Uiso 1 1 calc R U . . .
C108 C 0.77998(9) 0.71304(15) 0.44041(14) 0.0381(7) Uani 1 1 d . . . . .
C109 C 0.78626(9) 0.71940(15) 0.38267(14) 0.0382(7) Uani 1 1 d . . . . .
H109 H 0.798581 0.682184 0.368240 0.046 Uiso 1 1 calc R U . . .
C110 C 0.77325(9) 0.78467(15) 0.34626(14) 0.0407(7) Uani 1 1 d . . . . .
C111 C 0.75546(10) 0.65137(16) 0.51051(13) 0.0409(7) Uani 1 1 d . . . . .
C112 C 0.77719(10) 0.60250(16) 0.55548(14) 0.0445(7) Uani 1 1 d . . . . .
C113 C 0.76805(12) 0.6021(2) 0.60940(15) 0.0567(9) Uani 1 1 d . . . . .
H113 H 0.782884 0.571412 0.640131 0.068 Uiso 1 1 calc R U . . .
C114 C 0.73741(12) 0.6463(2) 0.61784(16) 0.0594(10) Uani 1 1 d . . . . .
H114 H 0.732216 0.646405 0.654400 0.071 Uiso 1 1 calc R U . . .
C115 C 0.71463(12) 0.69008(19) 0.57209(17) 0.0564(9) Uani 1 1 d . . . . .
H115 H 0.693477 0.718726 0.577908 0.068 Uiso 1 1 calc R U . . .
C116 C 0.72210(11) 0.69318(16) 0.51692(15) 0.0477(8) Uani 1 1 d . . . . .
C117 C 0.80828(10) 0.55020(17) 0.54395(14) 0.0459(7) Uani 1 1 d . . . . .
H11A H 0.824928 0.574984 0.523063 0.055 Uiso 1 1 calc R U . . .
H11B H 0.791933 0.513881 0.516918 0.055 Uiso 1 1 calc R U . . .
C118 C 0.83920(11) 0.5135(2) 0.59879(15) 0.0584(9) Uani 1 1 d . . . . .
H1 H 0.855147 0.548616 0.626760 0.088 Uiso 1 1 calc R U . . .
H2 H 0.858469 0.484224 0.586331 0.088 Uiso 1 1 calc R U . . .
H22 H 0.823443 0.484668 0.617810 0.088 Uiso 1 1 calc R U . . .
C119 C 0.69354(12) 0.73704(19) 0.46529(19) 0.0622(10) Uani 1 1 d . . . . .
H11C H 0.706899 0.782930 0.465897 0.075 Uiso 1 1 calc R U . . .
H11D H 0.692233 0.713960 0.427836 0.075 Uiso 1 1 calc R U . . .
C120 C 0.64921(15) 0.7489(3) 0.4649(2) 0.0956(15) Uani 1 1 d . . . . .
H11 H 0.635333 0.703984 0.463923 0.143 Uiso 1 1 calc R U . . .
H12E H 0.633825 0.776033 0.429998 0.143 Uiso 1 1 calc R U . . .
H12F H 0.649792 0.774269 0.500575 0.143 Uiso 1 1 calc R U . . .
C121 C 0.74973(11) 0.90149(16) 0.32825(16) 0.0497(8) Uani 1 1 d . . . . .
C122 C 0.70562(11) 0.91060(16) 0.29983(17) 0.0526(8) Uani 1 1 d . . . . .
C123 C 0.69153(12) 0.96934(17) 0.26293(18) 0.0601(10) Uani 1 1 d . . . . .
H123 H 0.662393 0.976131 0.244117 0.072 Uiso 1 1 calc R U . . .
C124 C 0.71987(12) 1.01758(17) 0.25373(18) 0.0602(10) Uani 1 1 d . . . . .
H124 H 0.709881 1.055715 0.227837 0.072 Uiso 1 1 calc R U . . .
C125 C 0.76283(12) 1.00955(17) 0.28269(18) 0.0600(9) Uani 1 1 d . . . . .
H125 H 0.781664 1.042994 0.276691 0.072 Uiso 1 1 calc R U . . .
C126 C 0.77881(11) 0.95252(17) 0.32078(17) 0.0539(9) Uani 1 1 d . . . . .
C127 C 0.67508(11) 0.85704(18) 0.3108(2) 0.0655(11) Uani 1 1 d . . . . .
H12A H 0.674080 0.816121 0.285359 0.079 Uiso 1 1 calc R U . . .
H12B H 0.686417 0.841277 0.352309 0.079 Uiso 1 1 calc R U . . .
C128 C 0.63002(13) 0.8832(2) 0.2992(2) 0.0824(14) Uani 1 1 d . . . . .
H17 H 0.630680 0.926860 0.320453 0.124 Uiso 1 1 calc R U . . .
H18 H 0.614195 0.848356 0.312968 0.124 Uiso 1 1 calc R U . . .
H20 H 0.616545 0.890876 0.256819 0.124 Uiso 1 1 calc R U . . .
C129 C 0.82543(12) 0.9467(2) 0.3563(2) 0.0704(11) Uani 0.701(8) 1 d D . P A 1
H12C H 0.841891 0.969590 0.334155 0.084 Uiso 0.701(8) 1 calc R U P A 1
H12D H 0.833448 0.897047 0.360848 0.084 Uiso 0.701(8) 1 calc R U P A 1
C130 C 0.8365(2) 0.9803(4) 0.4181(3) 0.107(3) Uani 0.701(8) 1 d D . P A 1
H13A H 0.827635 1.029042 0.413952 0.161 Uiso 0.701(8) 1 calc R U P A 1
H13B H 0.866772 0.977747 0.438026 0.161 Uiso 0.701(8) 1 calc R U P A 1
H13C H 0.822059 0.955380 0.441403 0.161 Uiso 0.701(8) 1 calc R U P A 1
C65A C 0.67524(13) 0.47229(18) 0.47057(17) 0.0579(9) Uani 0.283(12) 1 d . . P B
2
H65C H 0.648963 0.455068 0.475381 0.070 Uiso 0.283(12) 1 calc R U P B 2
H65D H 0.675280 0.454338 0.431911 0.070 Uiso 0.283(12) 1 calc R U P B 2
C12A C 0.82543(12) 0.9467(2) 0.3563(2) 0.0704(11) Uani 0.299(8) 1 d D U P A 2
H12G H 0.836105 0.902118 0.346402 0.084 Uiso 0.299(8) 1 calc R U P A 2
H12H H 0.828610 0.945540 0.398825 0.084 Uiso 0.299(8) 1 calc R U P A 2
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'
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
O1 Mg1 N2 120.92(10) . . ?
O1 Mg1 N1 122.75(10) . . ?
N2 Mg1 N1 91.88(10) . . ?
O1 Mg1 C44 88.39(9) . . ?
N2 Mg1 C44 118.62(11) . . ?
N1 Mg1 C44 117.17(10) . . ?
O1 Mg1 Mg2 29.69(6) . . ?
N2 Mg1 Mg2 131.13(8) . . ?
N1 Mg1 Mg2 134.98(8) . . ?
C44 Mg1 Mg2 58.75(7) . . ?
O3 Mg2 O2 76.06(7) . . ?
O3 Mg2 N4 104.38(9) . . ?
O2 Mg2 N4 120.62(9) . . ?
O3 Mg2 N3 108.69(9) . . ?
O2 Mg2 N3 151.88(9) . . ?
N4 Mg2 N3 85.77(9) . . ?
O3 Mg2 O1 154.83(8) . . ?
O2 Mg2 O1 79.88(7) . . ?
N4 Mg2 O1 94.10(8) . . ?
N3 Mg2 O1 89.31(8) . . ?
O3 Mg2 C2 101.61(8) . . ?
O2 Mg2 C2 26.66(7) . . ?
N4 Mg2 C2 120.72(9) . . ?
N3 Mg2 C2 132.89(9) . . ?
O1 Mg2 C2 53.66(7) . . ?
O3 Mg2 Mg3 39.93(5) . . ?
O2 Mg2 Mg3 36.94(5) . . ?
N4 Mg2 Mg3 113.19(7) . . ?
N3 Mg2 Mg3 144.99(7) . . ?
O1 Mg2 Mg3 116.78(6) . . ?
C2 Mg2 Mg3 63.48(6) . . ?
O3 Mg2 Mg1 178.23(7) . . ?
O2 Mg2 Mg1 103.82(6) . . ?
N4 Mg2 Mg1 74.13(7) . . ?
N3 Mg2 Mg1 72.28(6) . . ?
O1 Mg2 Mg1 25.64(5) . . ?
C2 Mg2 Mg1 78.52(6) . . ?
Mg3 Mg2 Mg1 139.63(3) . . ?
O2 Mg3 O4 143.53(9) . . ?
O2 Mg3 O3 79.43(8) . . ?
O4 Mg3 O3 88.22(8) . . ?
O2 Mg3 N7 112.56(9) . . ?
O4 Mg3 N7 93.88(9) . . ?
O3 Mg3 N7 152.87(9) . . ?
O2 Mg3 C68 129.75(9) . . ?
O4 Mg3 C68 30.32(8) . . ?
O3 Mg3 C68 58.42(8) . . ?
N7 Mg3 C68 117.39(10) . . ?
O2 Mg3 C67 106.04(8) . . ?
O4 Mg3 C67 59.00(8) . . ?
O3 Mg3 C67 29.57(7) . . ?
N7 Mg3 C67 139.53(9) . . ?
C68 Mg3 C67 28.90(8) . . ?
O2 Mg3 Mg2 40.32(6) . . ?
O4 Mg3 Mg2 124.12(7) . . ?
O3 Mg3 Mg2 39.98(5) . . ?
N7 Mg3 Mg2 141.18(7) . . ?
C68 Mg3 Mg2 96.76(7) . . ?
C67 Mg3 Mg2 68.80(6) . . ?
O2 Mg3 Mg4 138.36(7) . . ?
O4 Mg3 Mg4 26.45(5) . . ?
O3 Mg3 Mg4 113.76(6) . . ?
N7 Mg3 Mg4 74.27(7) . . ?
C68 Mg3 Mg4 56.72(6) . . ?
C67 Mg3 Mg4 85.14(6) . . ?
Mg2 Mg3 Mg4 144.13(4) . . ?
O4 Mg4 N6 110.71(10) . . ?
O4 Mg4 N5 120.27(10) . . ?
N6 Mg4 N5 91.18(11) . . ?
O4 Mg4 C109 88.20(9) . . ?
N6 Mg4 C109 120.98(11) . . ?
N5 Mg4 C109 127.32(11) . . ?
O4 Mg4 Mg3 27.20(6) . . ?
N6 Mg4 Mg3 123.25(8) . . ?
N5 Mg4 Mg3 135.69(8) . . ?
C109 Mg4 Mg3 61.00(7) . . ?
C1 O1 Mg1 128.35(16) . . ?
C1 O1 Mg2 105.67(14) . . ?
Mg1 O1 Mg2 124.68(9) . . ?
C2 O2 Mg3 146.30(17) . . ?
C2 O2 Mg2 110.29(15) . . ?
Mg3 O2 Mg2 102.74(9) . . ?
C67 O3 Mg3 103.05(15) . . ?
C67 O3 Mg2 151.94(17) . . ?
Mg3 O3 Mg2 100.09(8) . . ?
C68 O4 Mg4 130.96(17) . . ?
C68 O4 Mg3 102.51(15) . . ?
Mg4 O4 Mg3 126.34(10) . . ?
C18 N1 C22 116.0(2) . . ?
C18 N1 Mg1 118.9(2) . . ?
C22 N1 Mg1 125.15(18) . . ?
C20 N2 C32 116.7(2) . . ?
C20 N2 Mg1 120.1(2) . . ?
C32 N2 Mg1 123.16(18) . . ?
C43 N3 C47 117.4(2) . . ?
C43 N3 Mg2 116.53(19) . . ?
C47 N3 Mg2 125.23(17) . . ?
C45 N4 C57 116.8(2) . . ?
C45 N4 Mg2 118.08(19) . . ?
C57 N4 Mg2 124.87(18) . . ?
C01K N5 C87 118.1(3) . . ?
C01K N5 Mg4 119.7(2) . . ?
C87 N5 Mg4 122.2(2) . . ?
C85 N6 C97 118.4(3) . . ?
C85 N6 Mg4 120.9(2) . . ?
C97 N6 Mg4 120.75(19) . . ?
C108 N7 C111 117.8(2) . . ?
C108 N7 Mg3 117.9(2) . . ?
C111 N7 Mg3 122.07(18) . . ?
C110 N8 C121 118.7(3) . . ?
C2 C1 O1 121.3(2) . . ?
C2 C1 C10 113.4(2) . . ?
O1 C1 C10 124.7(2) . . ?
N5 C01K C84 123.8(3) . . ?
N5 C01K C83 119.9(3) . . ?
C84 C01K C83 116.3(3) . . ?
C1 C2 O2 121.6(2) . . ?
C1 C2 C3 114.5(2) . . ?
O2 C2 C3 123.5(2) . . ?
C1 C2 Mg2 78.97(16) . . ?
O2 C2 Mg2 43.06(11) . . ?
C3 C2 Mg2 161.68(19) . . ?
C2 C3 C16 107.7(2) . . ?
C2 C3 C4 104.9(2) . . ?
C16 C3 C4 104.9(2) . . ?
C2 C3 H3 112.9 . . ?
C16 C3 H3 112.9 . . ?
C4 C3 H3 112.9 . . ?
C5 C4 C9 119.6(3) . . ?
C5 C4 C3 128.3(3) . . ?
C9 C4 C3 112.1(3) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C4 120.0(3) . . ?
C8 C9 C10 127.8(3) . . ?
C4 C9 C10 112.1(3) . . ?
C11 C10 C1 108.0(2) . . ?
C11 C10 C9 103.5(2) . . ?
C1 C10 C9 106.1(2) . . ?
C11 C10 H10 112.9 . . ?
C1 C10 H10 112.9 . . ?
C9 C10 H10 112.9 . . ?
C12 C11 C16 119.7(3) . . ?
C12 C11 C10 127.4(3) . . ?
C16 C11 C10 112.7(3) . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C12A C13A H13K 109.5 . . ?
C12A C13A H13L 109.5 . . ?
H13K C13A H13L 109.5 . . ?
C12A C13A H13M 109.5 . . ?
H13K C13A H13M 109.5 . . ?
H13L C13A H13M 109.5 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C11 120.4(3) . . ?
C15 C16 C3 127.3(3) . . ?
C11 C16 C3 112.2(3) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C19 124.5(3) . . ?
N1 C18 C17 119.6(3) . . ?
C19 C18 C17 115.8(3) . . ?
C18 C19 C20 129.2(3) . . ?
C18 C19 H19 115.4 . . ?
C20 C19 H19 115.4 . . ?
N2 C20 C19 124.0(3) . . ?
N2 C20 C21 120.6(3) . . ?
C19 C20 C21 115.2(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 120.1(3) . . ?
C27 C22 N1 121.6(3) . . ?
C23 C22 N1 118.2(3) . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 C28 120.6(3) . . ?
C22 C23 C28 120.8(3) . . ?
C25 C24 C23 121.5(4) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 121.6(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C110 C027 H02A 109.5 . . ?
C110 C027 H02B 109.5 . . ?
H02A C027 H02B 109.5 . . ?
C110 C027 H02C 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
C22 C27 C26 118.6(3) . . ?
C22 C27 C30 121.9(3) . . ?
C26 C27 C30 119.5(3) . . ?
C29 C28 C23 116.9(3) . . ?
C29 C28 H28A 108.1 . . ?
C23 C28 H28A 108.1 . . ?
C29 C28 H28B 108.1 . . ?
C23 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C27 115.3(3) . . ?
C31 C30 H30A 108.4 . . ?
C27 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C27 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 120.7(3) . . ?
C37 C32 N2 118.4(3) . . ?
C33 C32 N2 120.9(3) . . ?
C34 C33 C32 117.7(3) . . ?
C34 C33 C38 122.0(3) . . ?
C32 C33 C38 120.3(3) . . ?
C35 C34 C33 122.3(3) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 121.1(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C32 118.8(3) . . ?
C36 C37 C40 121.6(3) . . ?
C32 C37 C40 119.7(3) . . ?
C33 C38 C39 114.9(3) . . ?
C33 C38 H38A 108.5 . . ?
C39 C38 H38A 108.5 . . ?
C33 C38 H38B 108.5 . . ?
C39 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C37 117.1(3) . . ?
C41 C40 H40A 108.0 . . ?
C37 C40 H40A 108.0 . . ?
C41 C40 H40B 108.0 . . ?
C37 C40 H40B 108.0 . . ?
H40A C40 H40B 107.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 C44 123.0(3) . . ?
N3 C43 C42 122.3(3) . . ?
C44 C43 C42 114.7(2) . . ?
C45 C44 C43 123.5(2) . . ?
C45 C44 Mg1 106.69(19) . . ?
C43 C44 Mg1 101.56(18) . . ?
C45 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
Mg1 C44 H44 59.0 . . ?
N4 C45 C44 122.8(3) . . ?
N4 C45 C46 120.7(3) . . ?
C44 C45 C46 116.5(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 120.8(3) . . ?
C52 C47 N3 121.6(3) . . ?
C48 C47 N3 117.6(2) . . ?
C49 C48 C47 118.1(3) . . ?
C49 C48 C53 122.2(3) . . ?
C47 C48 C53 119.7(3) . . ?
C48 C49 C50 121.5(3) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C51 C50 C49 119.6(3) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 121.5(3) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C51 C52 C47 118.1(3) . . ?
C51 C52 C55 119.1(3) . . ?
C47 C52 C55 122.9(3) . . ?
C48 C53 C54 116.3(3) . . ?
C48 C53 H53A 108.2 . . ?
C54 C53 H53A 108.2 . . ?
C48 C53 H53B 108.2 . . ?
C54 C53 H53B 108.2 . . ?
H53A C53 H53B 107.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 C56 113.7(3) . . ?
C52 C55 H55A 108.8 . . ?
C56 C55 H55A 108.8 . . ?
C52 C55 H55B 108.8 . . ?
C56 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 122.0(3) . . ?
C62 C57 N4 119.4(3) . . ?
C58 C57 N4 118.6(3) . . ?
C59 C58 C57 117.0(4) . . ?
C59 C58 C63 121.9(4) . . ?
C57 C58 C63 121.1(3) . . ?
C60 C59 C58 121.6(4) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C59 C60 C61 120.5(4) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C62 121.0(4) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C57 C62 C61 117.8(4) . . ?
C57 C62 C65A 120.4(3) . . ?
C61 C62 C65A 121.8(3) . . ?
C57 C62 C65 120.4(3) . . ?
C61 C62 C65 121.8(3) . . ?
C58 C63 C64 115.9(4) . . ?
C58 C63 H63A 108.3 . . ?
C64 C63 H63A 108.3 . . ?
C58 C63 H63B 108.3 . . ?
C64 C63 H63B 108.3 . . ?
H63A C63 H63B 107.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C62 112.7(4) . . ?
C66 C65 H65A 109.1 . . ?
C62 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C62 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C68 C67 O3 121.9(2) . . ?
C68 C67 C76 113.3(2) . . ?
O3 C67 C76 124.5(2) . . ?
C68 C67 Mg3 74.64(16) . . ?
O3 C67 Mg3 47.38(11) . . ?
C76 C67 Mg3 167.6(2) . . ?
C67 C68 O4 123.0(2) . . ?
C67 C68 C69 114.6(2) . . ?
O4 C68 C69 122.3(2) . . ?
C67 C68 Mg3 76.47(17) . . ?
O4 C68 Mg3 47.17(11) . . ?
C69 C68 Mg3 164.4(2) . . ?
C70 C69 C68 105.8(2) . . ?
C70 C69 C82 103.8(2) . . ?
C68 C69 C82 107.0(2) . . ?
C70 C69 H69 113.2 . . ?
C68 C69 H69 113.2 . . ?
C82 C69 H69 113.2 . . ?
C71 C70 C75 119.8(3) . . ?
C71 C70 C69 127.2(3) . . ?
C75 C70 C69 113.0(3) . . ?
C72 C71 C70 119.6(3) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C73 C72 C71 120.5(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.8(3) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C75 C74 C73 119.0(3) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C74 C75 C70 120.3(3) . . ?
C74 C75 C76 127.6(3) . . ?
C70 C75 C76 112.1(3) . . ?
C67 C76 C75 106.2(2) . . ?
C67 C76 C77 107.7(2) . . ?
C75 C76 C77 103.7(2) . . ?
C67 C76 H76 112.9 . . ?
C75 C76 H76 112.9 . . ?
C77 C76 H76 112.9 . . ?
C78 C77 C82 120.5(3) . . ?
C78 C77 C76 126.8(3) . . ?
C82 C77 C76 112.5(3) . . ?
C77 C78 C79 118.2(3) . . ?
C77 C78 H78 120.9 . . ?
C79 C78 H78 120.9 . . ?
C80 C79 C78 121.3(3) . . ?
C80 C79 H79 119.3 . . ?
C78 C79 H79 119.3 . . ?
C81 C80 C79 119.8(3) . . ?
C81 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C82 C81 C80 119.7(3) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
C81 C82 C77 120.5(3) . . ?
C81 C82 C69 126.9(3) . . ?
C77 C82 C69 112.5(3) . . ?
C01K C83 H83A 109.5 . . ?
C01K C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C01K C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C01K C84 C85 129.0(3) . . ?
C01K C84 H84 115.5 . . ?
C85 C84 H84 115.5 . . ?
N6 C85 C84 123.6(3) . . ?
N6 C85 C86 120.1(3) . . ?
C84 C85 C86 116.4(3) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C92 120.4(3) . . ?
C88 C87 N5 121.1(3) . . ?
C92 C87 N5 118.3(3) . . ?
C89 C88 C87 119.0(3) . . ?
C89 C88 C93 117.9(4) . . ?
C87 C88 C93 123.1(3) . . ?
C90 C89 C88 121.6(4) . . ?
C90 C89 H89 119.2 . . ?
C88 C89 H89 119.2 . . ?
C91 C90 C89 118.7(4) . . ?
C91 C90 H90 120.7 . . ?
C89 C90 H90 120.7 . . ?
C90 C91 C92 122.2(4) . . ?
C90 C91 H91 118.9 . . ?
C92 C91 H91 118.9 . . ?
C91 C92 C87 118.0(4) . . ?
C91 C92 C95 119.8(3) . . ?
C87 C92 C95 122.2(3) . . ?
C88 C93 C94 112.2(3) . . ?
C88 C93 H93A 109.2 . . ?
C94 C93 H93A 109.2 . . ?
C88 C93 H93B 109.2 . . ?
C94 C93 H93B 109.2 . . ?
H93A C93 H93B 107.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C92 115.2(4) . . ?
C96 C95 H95A 108.5 . . ?
C92 C95 H95A 108.5 . . ?
C96 C95 H95B 108.5 . . ?
C92 C95 H95B 108.5 . . ?
H95A C95 H95B 107.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C102 C97 C98 120.7(3) . . ?
C102 C97 N6 121.0(3) . . ?
C98 C97 N6 118.2(3) . . ?
C99 C98 C97 118.2(4) . . ?
C99 C98 C103 122.8(3) . . ?
C97 C98 C103 118.8(3) . . ?
C100 C99 C98 121.3(4) . . ?
C100 C99 H99 119.3 . . ?
C98 C99 H99 119.3 . . ?
C99 C100 C101 120.7(4) . . ?
C99 C100 H100 119.6 . . ?
C101 C100 H100 119.6 . . ?
C100 C101 C102 119.8(4) . . ?
C100 C101 H101 120.1 . . ?
C102 C101 H101 120.1 . . ?
C97 C102 C101 119.2(3) . . ?
C97 C102 C105 121.9(3) . . ?
C101 C102 C105 118.9(3) . . ?
C98 C103 C104 116.2(4) . . ?
C98 C103 H10G 108.2 . . ?
C104 C103 H10G 108.2 . . ?
C98 C103 H10H 108.2 . . ?
C104 C103 H10H 108.2 . . ?
H10G C103 H10H 107.4 . . ?
C103 C104 H9 109.5 . . ?
C103 C104 H21 109.5 . . ?
H9 C104 H21 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H9 C104 H10I 109.5 . . ?
H21 C104 H10I 109.5 . . ?
C102 C105 C106 112.6(3) . . ?
C102 C105 H10D 109.1 . . ?
C106 C105 H10D 109.1 . . ?
C102 C105 H10E 109.1 . . ?
C106 C105 H10E 109.1 . . ?
H10D C105 H10E 107.8 . . ?
C105 C106 H4 109.5 . . ?
C105 C106 H16 109.5 . . ?
H4 C106 H16 109.5 . . ?
C105 C106 H10F 109.5 . . ?
H4 C106 H10F 109.5 . . ?
H16 C106 H10F 109.5 . . ?
C108 C107 H10A 109.5 . . ?
C108 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C108 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
N7 C108 C109 119.7(3) . . ?
N7 C108 C107 122.3(3) . . ?
C109 C108 C107 117.9(3) . . ?
C108 C109 C110 120.5(3) . . ?
C108 C109 Mg4 102.05(18) . . ?
C110 C109 Mg4 119.5(2) . . ?
C108 C109 H109 119.7 . . ?
C110 C109 H109 119.7 . . ?
Mg4 C109 H109 45.0 . . ?
N8 C110 C109 123.1(3) . . ?
N8 C110 C027 121.9(3) . . ?
C109 C110 C027 114.9(3) . . ?
C116 C111 C112 120.9(3) . . ?
C116 C111 N7 120.4(3) . . ?
C112 C111 N7 118.5(3) . . ?
C113 C112 C111 118.3(3) . . ?
C113 C112 C117 121.4(3) . . ?
C111 C112 C117 120.2(3) . . ?
C114 C113 C112 121.1(3) . . ?
C114 C113 H113 119.5 . . ?
C112 C113 H113 119.5 . . ?
C115 C114 C113 119.6(3) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C114 C115 C116 122.2(3) . . ?
C114 C115 H115 118.9 . . ?
C116 C115 H115 118.9 . . ?
C115 C116 C111 117.4(3) . . ?
C115 C116 C119 120.7(3) . . ?
C111 C116 C119 121.8(3) . . ?
C112 C117 C118 116.9(3) . . ?
C112 C117 H11A 108.1 . . ?
C118 C117 H11A 108.1 . . ?
C112 C117 H11B 108.1 . . ?
C118 C117 H11B 108.1 . . ?
H11A C117 H11B 107.3 . . ?
C117 C118 H1 109.5 . . ?
C117 C118 H2 109.5 . . ?
H1 C118 H2 109.5 . . ?
C117 C118 H22 109.5 . . ?
H1 C118 H22 109.5 . . ?
H2 C118 H22 109.5 . . ?
C120 C119 C116 116.4(3) . . ?
C120 C119 H11C 108.2 . . ?
C116 C119 H11C 108.2 . . ?
C120 C119 H11D 108.2 . . ?
C116 C119 H11D 108.2 . . ?
H11C C119 H11D 107.3 . . ?
C119 C120 H11 109.5 . . ?
C119 C120 H12E 109.5 . . ?
H11 C120 H12E 109.5 . . ?
C119 C120 H12F 109.5 . . ?
H11 C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
C122 C121 C126 120.2(3) . . ?
C122 C121 N8 119.6(3) . . ?
C126 C121 N8 120.0(3) . . ?
C123 C122 C121 118.6(3) . . ?
C123 C122 C127 122.2(3) . . ?
C121 C122 C127 119.2(3) . . ?
C124 C123 C122 121.2(3) . . ?
C124 C123 H123 119.4 . . ?
C122 C123 H123 119.4 . . ?
C125 C124 C123 120.1(3) . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 121.4(3) . . ?
C124 C125 H125 119.3 . . ?
C126 C125 H125 119.3 . . ?
C125 C126 C121 118.4(3) . . ?
C125 C126 C12A 121.4(3) . . ?
C121 C126 C12A 120.1(3) . . ?
C125 C126 C129 121.4(3) . . ?
C121 C126 C129 120.1(3) . . ?
C128 C127 C122 115.4(3) . . ?
C128 C127 H12A 108.4 . . ?
C122 C127 H12A 108.4 . . ?
C128 C127 H12B 108.4 . . ?
C122 C127 H12B 108.4 . . ?
H12A C127 H12B 107.5 . . ?
C127 C128 H17 109.5 . . ?
C127 C128 H18 109.5 . . ?
H17 C128 H18 109.5 . . ?
C127 C128 H20 109.5 . . ?
H17 C128 H20 109.5 . . ?
H18 C128 H20 109.5 . . ?
C126 C129 C130 112.6(4) . . ?
C126 C129 H12C 109.1 . . ?
C130 C129 H12C 109.1 . . ?
C126 C129 H12D 109.1 . . ?
C130 C129 H12D 109.1 . . ?
H12C C129 H12D 107.8 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C62 C65A C66A 131.4(6) . . ?
C62 C65A H65C 104.4 . . ?
C66A C65A H65C 104.4 . . ?
C62 C65A H65D 104.4 . . ?
C66A C65A H65D 104.4 . . ?
H65C C65A H65D 105.6 . . ?
C126 C12A C13A 114.5(7) . . ?
C126 C12A H12G 108.6 . . ?
C13A C12A H12G 108.6 . . ?
C126 C12A H12H 108.6 . . ?
C13A C12A H12H 108.6 . . ?
H12G C12A H12H 107.6 . . ?
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 O1 1.9360(19) . ?
Mg1 N2 2.080(3) . ?
Mg1 N1 2.083(2) . ?
Mg1 C44 2.360(3) . ?
Mg1 Mg2 3.6797(12) . ?
Mg2 O3 2.0378(19) . ?
Mg2 O2 2.0716(19) . ?
Mg2 N4 2.115(2) . ?
Mg2 N3 2.143(2) . ?
Mg2 O1 2.2160(19) . ?
Mg2 C2 2.846(3) . ?
Mg2 Mg3 3.1226(12) . ?
Mg3 O2 1.9241(19) . ?
Mg3 O4 2.008(2) . ?
Mg3 O3 2.036(2) . ?
Mg3 N7 2.128(2) . ?
Mg3 C68 2.673(3) . ?
Mg3 C67 2.695(3) . ?
Mg3 Mg4 3.5381(12) . ?
Mg4 O4 1.957(2) . ?
Mg4 N6 2.056(3) . ?
Mg4 N5 2.066(3) . ?
Mg4 C109 2.333(3) . ?
O1 C1 1.369(3) . ?
O2 C2 1.361(3) . ?
O3 C67 1.365(3) . ?
O4 C68 1.382(3) . ?
N1 C18 1.340(4) . ?
N1 C22 1.444(4) . ?
N2 C20 1.327(4) . ?
N2 C32 1.442(4) . ?
N3 C43 1.317(3) . ?
N3 C47 1.436(4) . ?
N4 C45 1.306(3) . ?
N4 C57 1.442(4) . ?
N5 C01K 1.338(4) . ?
N5 C87 1.458(4) . ?
N6 C85 1.331(4) . ?
N6 C97 1.431(4) . ?
N7 C108 1.320(4) . ?
N7 C111 1.443(4) . ?
N8 C110 1.286(4) . ?
N8 C121 1.419(4) . ?
C1 C2 1.331(4) . ?
C1 C10 1.521(4) . ?
C01K C84 1.398(5) . ?
C01K C83 1.514(5) . ?
C2 C3 1.516(4) . ?
C3 C16 1.522(4) . ?
C3 C4 1.528(4) . ?
C3 H3 0.9800 . ?
C4 C5 1.384(5) . ?
C4 C9 1.409(4) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.366(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.535(4) . ?
C10 C11 1.516(4) . ?
C10 H10 0.9800 . ?
C11 C12 1.385(4) . ?
C11 C16 1.401(4) . ?
C12 C13 1.392(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(5) . ?
C13 H13 0.9300 . ?
C13A C12A 1.503(10) . ?
C13A H13K 0.9600 . ?
C13A H13L 0.9600 . ?
C13A H13M 0.9600 . ?
C14 C15 1.391(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9300 . ?
C17 C18 1.513(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.391(4) . ?
C19 C20 1.416(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.511(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.396(5) . ?
C22 C23 1.409(4) . ?
C23 C24 1.402(4) . ?
C23 C28 1.494(5) . ?
C24 C25 1.362(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.400(5) . ?
C26 H26 0.9300 . ?
C027 C110 1.501(4) . ?
C027 H02A 0.9600 . ?
C027 H02B 0.9600 . ?
C027 H02C 0.9600 . ?
C27 C30 1.498(5) . ?
C28 C29 1.493(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.496(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C37 1.406(4) . ?
C32 C33 1.412(4) . ?
C33 C34 1.388(5) . ?
C33 C38 1.512(5) . ?
C34 C35 1.380(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.394(5) . ?
C36 H36 0.9300 . ?
C37 C40 1.506(5) . ?
C38 C39 1.520(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.500(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.514(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.438(4) . ?
C44 C45 1.434(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.517(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C52 1.407(4) . ?
C47 C48 1.410(4) . ?
C48 C49 1.385(4) . ?
C48 C53 1.508(4) . ?
C49 C50 1.388(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.373(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.395(4) . ?
C51 H51 0.9300 . ?
C52 C55 1.516(5) . ?
C53 C54 1.534(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.525(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C62 1.386(5) . ?
C57 C58 1.407(5) . ?
C58 C59 1.405(5) . ?
C58 C63 1.489(6) . ?
C59 C60 1.361(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.364(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.410(5) . ?
C61 H61 0.9300 . ?
C62 C65A 1.492(5) . ?
C62 C65 1.492(5) . ?
C63 C64 1.514(5) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.485(6) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66A C65A 1.536(13) . ?
C66A H66D 0.9600 . ?
C66A H66E 0.9600 . ?
C66A H66F 0.9600 . ?
C67 C68 1.340(4) . ?
C67 C76 1.517(4) . ?
C68 C69 1.526(4) . ?
C69 C70 1.522(4) . ?
C69 C82 1.527(4) . ?
C69 H69 0.9800 . ?
C70 C71 1.389(4) . ?
C70 C75 1.402(4) . ?
C71 C72 1.379(5) . ?
C71 H71 0.9300 . ?
C72 C73 1.375(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.394(5) . ?
C73 H73 0.9300 . ?
C74 C75 1.380(4) . ?
C74 H74 0.9300 . ?
C75 C76 1.531(4) . ?
C76 C77 1.536(4) . ?
C76 H76 0.9800 . ?
C77 C78 1.378(4) . ?
C77 C82 1.399(4) . ?
C78 C79 1.398(5) . ?
C78 H78 0.9300 . ?
C79 C80 1.383(5) . ?
C79 H79 0.9300 . ?
C80 C81 1.382(5) . ?
C80 H80 0.9300 . ?
C81 C82 1.375(4) . ?
C81 H81 0.9300 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 C85 1.406(5) . ?
C84 H84 0.9300 . ?
C85 C86 1.510(5) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 C88 1.397(5) . ?
C87 C92 1.408(5) . ?
C88 C89 1.394(5) . ?
C88 C93 1.497(5) . ?
C89 C90 1.383(6) . ?
C89 H89 0.9300 . ?
C90 C91 1.376(6) . ?
C90 H90 0.9300 . ?
C91 C92 1.400(6) . ?
C91 H91 0.9300 . ?
C92 C95 1.513(6) . ?
C93 C94 1.523(5) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 C96 1.507(5) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 C102 1.398(5) . ?
C97 C98 1.412(5) . ?
C98 C99 1.384(5) . ?
C98 C103 1.511(6) . ?
C99 C100 1.377(6) . ?
C99 H99 0.9300 . ?
C100 C101 1.381(5) . ?
C100 H100 0.9300 . ?
C101 C102 1.399(5) . ?
C101 H101 0.9300 . ?
C102 C105 1.507(5) . ?
C103 C104 1.526(5) . ?
C103 H10G 0.9700 . ?
C103 H10H 0.9700 . ?
C104 H9 0.9600 . ?
C104 H21 0.9600 . ?
C104 H10I 0.9600 . ?
C105 C106 1.523(5) . ?
C105 H10D 0.9700 . ?
C105 H10E 0.9700 . ?
C106 H4 0.9600 . ?
C106 H16 0.9600 . ?
C106 H10F 0.9600 . ?
C107 C108 1.507(4) . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?
C108 C109 1.444(4) . ?
C109 C110 1.480(4) . ?
C109 H109 0.9300 . ?
C111 C116 1.406(4) . ?
C111 C112 1.409(4) . ?
C112 C113 1.396(4) . ?
C112 C117 1.513(5) . ?
C113 C114 1.377(5) . ?
C113 H113 0.9300 . ?
C114 C115 1.370(5) . ?
C114 H114 0.9300 . ?
C115 C116 1.399(5) . ?
C115 H115 0.9300 . ?
C116 C119 1.517(5) . ?
C117 C118 1.525(4) . ?
C117 H11A 0.9700 . ?
C117 H11B 0.9700 . ?
C118 H1 0.9600 . ?
C118 H2 0.9600 . ?
C118 H22 0.9600 . ?
C119 C120 1.483(6) . ?
C119 H11C 0.9700 . ?
C119 H11D 0.9700 . ?
C120 H11 0.9600 . ?
C120 H12E 0.9600 . ?
C120 H12F 0.9600 . ?
C121 C122 1.405(5) . ?
C121 C126 1.413(5) . ?
C122 C123 1.390(5) . ?
C122 C127 1.511(5) . ?
C123 C124 1.374(5) . ?
C123 H123 0.9300 . ?
C124 C125 1.371(5) . ?
C124 H124 0.9300 . ?
C125 C126 1.388(5) . ?
C125 H125 0.9300 . ?
C126 C12A 1.501(5) . ?
C126 C129 1.501(5) . ?
C127 C128 1.510(5) . ?
C127 H12A 0.9700 . ?
C127 H12B 0.9700 . ?
C128 H17 0.9600 . ?
C128 H18 0.9600 . ?
C128 H20 0.9600 . ?
C129 C130 1.515(7) . ?
C129 H12C 0.9700 . ?
C129 H12D 0.9700 . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?
C12A H12G 0.9700 . ?
C12A H12H 0.9700 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.002 0.084 0.284 3849 914 '12(C6 H14), 6(C7 H8)'
