# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cj1499
_database_code_depnum_ccdc_archive 'CCDC 2097136'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H76 Mg2 N4'
_chemical_formula_weight         949.90

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.5346(2)
_cell_length_b                   13.3406(2)
_cell_length_c                   23.6839(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.3650(10)
_cell_angle_gamma                90
_cell_volume                     5481.25(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    36503
_cell_measurement_theta_min      3.7620
_cell_measurement_theta_max      76.5750

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.709
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78744
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55099
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         6.567
_diffrn_reflns_theta_max         68.993
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10161
_reflns_number_gt                9322
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+2.5669P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10161
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.18902(2) 0.32689(3) 0.79970(2) 0.01893(10) Uani 1 1 d . . . . .
N1 N 0.15652(6) 0.30494(8) 0.87829(4) 0.0198(2) Uani 1 1 d . . . . .
C1 C 0.10444(8) 0.20935(11) 0.95337(6) 0.0255(3) Uani 1 1 d . . . . .
H1A H 0.154177 0.209450 0.978350 0.038 Uiso 1 1 calc R U . . .
H1B H 0.078634 0.144910 0.956708 0.038 Uiso 1 1 calc R U . . .
H1C H 0.072118 0.263577 0.964671 0.038 Uiso 1 1 calc R U . . .
Mg2 Mg 0.34663(2) 0.48323(3) 0.65179(2) 0.01901(11) Uani 1 1 d . . . . .
N2 N 0.12905(6) 0.20412(8) 0.76596(4) 0.0187(2) Uani 1 1 d . . . . .
C2 C 0.11745(7) 0.22500(10) 0.89202(5) 0.0203(3) Uani 1 1 d . . . . .
N3 N 0.45959(6) 0.52189(8) 0.66644(4) 0.0189(2) Uani 1 1 d . . . . .
C3 C 0.08533(7) 0.15170(10) 0.85314(6) 0.0213(3) Uani 1 1 d . . . . .
H3 H 0.057354 0.100304 0.868857 0.026 Uiso 1 1 calc R U . . .
N4 N 0.31701(6) 0.60541(8) 0.60287(5) 0.0203(2) Uani 1 1 d . . . . .
C4 C 0.08848(7) 0.14316(10) 0.79433(6) 0.0198(3) Uani 1 1 d . . . . .
C5 C 0.04258(8) 0.05787(11) 0.76361(6) 0.0255(3) Uani 1 1 d . . . . .
H5A H 0.002885 0.085247 0.734251 0.038 Uiso 1 1 calc R U . . .
H5B H 0.018021 0.018891 0.791070 0.038 Uiso 1 1 calc R U . . .
H5C H 0.077174 0.014387 0.745654 0.038 Uiso 1 1 calc R U . . .
C6 C 0.18307(8) 0.37458(11) 0.92313(6) 0.0258(3) Uani 1 1 d . . . . .
C7 C 0.25476(9) 0.35599(14) 0.95755(6) 0.0361(4) Uani 1 1 d . . . . .
C8 C 0.27929(12) 0.42238(16) 1.00124(7) 0.0495(5) Uani 1 1 d . . . . .
H8 H 0.326462 0.410590 1.025576 0.059 Uiso 1 1 calc R U . . .
C9 C 0.23602(15) 0.50509(17) 1.00967(7) 0.0585(6) Uani 1 1 d . . . . .
H9 H 0.253225 0.549104 1.040432 0.070 Uiso 1 1 calc R U . . .
C10 C 0.16807(14) 0.52588(13) 0.97453(8) 0.0528(5) Uani 1 1 d . . . . .
H10 H 0.139827 0.584655 0.980706 0.063 Uiso 1 1 calc R U . . .
C11 C 0.14033(10) 0.46054(12) 0.92959(6) 0.0354(4) Uani 1 1 d . . . . .
C12 C 0.30171(9) 0.26596(16) 0.94520(7) 0.0440(4) Uani 1 1 d . . . . .
H12A H 0.306989 0.267141 0.904156 0.053 Uiso 1 1 calc R U . . .
H12B H 0.272118 0.204993 0.951912 0.053 Uiso 1 1 calc R U . . .
C13 C 0.38198(11) 0.2560(2) 0.97920(9) 0.0702(7) Uani 1 1 d . . . . .
H13A H 0.412132 0.316164 0.973679 0.105 Uiso 1 1 calc R U . . .
H13B H 0.407641 0.197030 0.966001 0.105 Uiso 1 1 calc R U . . .
H13C H 0.377853 0.248473 1.019802 0.105 Uiso 1 1 calc R U . . .
C14 C 0.06741(11) 0.48492(13) 0.89049(8) 0.0447(4) Uani 1 1 d . . . . .
H14A H 0.072170 0.459939 0.851797 0.054 Uiso 1 1 calc R U . . .
H14B H 0.061843 0.558708 0.888065 0.054 Uiso 1 1 calc R U . . .
C15 C -0.00469(12) 0.44145(15) 0.90849(10) 0.0577(5) Uani 1 1 d . . . . .
H15A H -0.003993 0.368339 0.904539 0.087 Uiso 1 1 calc R U . . .
H15B H -0.049997 0.468685 0.884238 0.087 Uiso 1 1 calc R U . . .
H15C H -0.006930 0.459052 0.948385 0.087 Uiso 1 1 calc R U . . .
C16 C 0.12958(7) 0.18570(10) 0.70629(5) 0.0198(3) Uani 1 1 d . . . . .
C17 C 0.07043(7) 0.22507(10) 0.66576(6) 0.0223(3) Uani 1 1 d . . . . .
C18 C 0.07340(8) 0.20637(11) 0.60815(6) 0.0260(3) Uani 1 1 d . . . . .
H18 H 0.033871 0.231826 0.580128 0.031 Uiso 1 1 calc R U . . .
C19 C 0.13309(9) 0.15126(11) 0.59116(6) 0.0278(3) Uani 1 1 d . . . . .
H19 H 0.133499 0.137539 0.551841 0.033 Uiso 1 1 calc R U . . .
C20 C 0.19201(8) 0.11630(11) 0.63145(6) 0.0255(3) Uani 1 1 d . . . . .
H20 H 0.233293 0.079815 0.619408 0.031 Uiso 1 1 calc R U . . .
C21 C 0.19191(7) 0.13365(10) 0.68952(6) 0.0214(3) Uani 1 1 d . . . . .
C22 C 0.00632(8) 0.28572(12) 0.68581(6) 0.0288(3) Uani 1 1 d . . . . .
H22A H 0.029917 0.339305 0.711541 0.035 Uiso 1 1 calc R U . . .
H22B H -0.022805 0.241349 0.708513 0.035 Uiso 1 1 calc R U . . .
C23 C -0.05020(10) 0.33368(14) 0.63896(7) 0.0431(4) Uani 1 1 d . . . . .
H23A H -0.022398 0.378886 0.616470 0.065 Uiso 1 1 calc R U . . .
H23B H -0.088798 0.371792 0.656056 0.065 Uiso 1 1 calc R U . . .
H23C H -0.075889 0.281337 0.614083 0.065 Uiso 1 1 calc R U . . .
C24 C 0.25844(8) 0.09611(11) 0.73212(6) 0.0246(3) Uani 1 1 d . . . . .
H24A H 0.268320 0.145080 0.763750 0.030 Uiso 1 1 calc R U . . .
H24B H 0.305164 0.093308 0.713209 0.030 Uiso 1 1 calc R U . . .
C25 C 0.24579(9) -0.00645(13) 0.75708(8) 0.0394(4) Uani 1 1 d . . . . .
H25A H 0.205742 -0.001776 0.781831 0.059 Uiso 1 1 calc R U . . .
H25B H 0.293950 -0.029812 0.779422 0.059 Uiso 1 1 calc R U . . .
H25C H 0.229507 -0.053899 0.726075 0.059 Uiso 1 1 calc R U . . .
C26 C 0.18488(8) 0.46341(10) 0.73936(6) 0.0245(3) Uani 1 1 d . . . . .
H26 H 0.130320 0.459931 0.730641 0.029 Uiso 1 1 calc R U . . .
C27 C 0.23478(7) 0.41529(10) 0.70436(6) 0.0217(3) Uani 1 1 d . . . . .
C28 C 0.21924(8) 0.40274(11) 0.64453(6) 0.0255(3) Uani 1 1 d . . . . .
H28 H 0.175837 0.435572 0.623846 0.031 Uiso 1 1 calc R U . . .
C29 C 0.26627(9) 0.34293(11) 0.61468(6) 0.0284(3) Uani 1 1 d . . . . .
H29 H 0.251646 0.330383 0.575107 0.034 Uiso 1 1 calc R U . . .
C30 C 0.33404(8) 0.30239(11) 0.64324(6) 0.0273(3) Uani 1 1 d . . . . .
H30 H 0.366328 0.262821 0.623207 0.033 Uiso 1 1 calc R U . . .
C31 C 0.35463(8) 0.32033(10) 0.70220(6) 0.0229(3) Uani 1 1 d . . . . .
H31 H 0.403257 0.297661 0.720751 0.027 Uiso 1 1 calc R U . . .
C32 C 0.30486(7) 0.37110(10) 0.73436(6) 0.0204(3) Uani 1 1 d . . . . .
C33 C 0.31524(7) 0.37830(10) 0.79566(6) 0.0218(3) Uani 1 1 d . . . . .
H33 H 0.336118 0.324842 0.819549 0.026 Uiso 1 1 calc R U . . .
C34 C 0.29145(8) 0.47372(10) 0.81895(6) 0.0240(3) Uani 1 1 d . . . . .
C35 C 0.32882(9) 0.51893(12) 0.86871(6) 0.0306(3) Uani 1 1 d . . . . .
H35 H 0.374493 0.489633 0.888379 0.037 Uiso 1 1 calc R U . . .
C36 C 0.30004(11) 0.60588(13) 0.88966(7) 0.0398(4) Uani 1 1 d . . . . .
H36 H 0.325447 0.635090 0.923895 0.048 Uiso 1 1 calc R U . . .
C37 C 0.23451(11) 0.65018(12) 0.86088(8) 0.0432(4) Uani 1 1 d . . . . .
H37 H 0.215294 0.710219 0.875151 0.052 Uiso 1 1 calc R U . . .
C38 C 0.19642(10) 0.60715(12) 0.81096(7) 0.0349(3) Uani 1 1 d . . . . .
H38 H 0.151590 0.638458 0.791308 0.042 Uiso 1 1 calc R U . . .
C39 C 0.22351(8) 0.51836(10) 0.78951(6) 0.0254(3) Uani 1 1 d . . . . .
C40 C 0.57343(7) 0.62763(11) 0.66311(6) 0.0249(3) Uani 1 1 d . . . . .
H40A H 0.586307 0.637330 0.704414 0.037 Uiso 1 1 calc R U . . .
H40B H 0.586282 0.688453 0.643284 0.037 Uiso 1 1 calc R U . . .
H40C H 0.602940 0.570975 0.651248 0.037 Uiso 1 1 calc R U . . .
C41 C 0.48832(7) 0.60629(10) 0.64830(5) 0.0194(3) Uani 1 1 d . . . . .
C42 C 0.44418(7) 0.67931(10) 0.61578(6) 0.0211(3) Uani 1 1 d . . . . .
H42 H 0.471594 0.737496 0.607264 0.025 Uiso 1 1 calc R U . . .
C43 C 0.36540(8) 0.67875(10) 0.59404(5) 0.0211(3) Uani 1 1 d . . . . .
C44 C 0.33541(8) 0.76831(11) 0.55858(6) 0.0288(3) Uani 1 1 d . . . . .
H44A H 0.313490 0.746002 0.520211 0.043 Uiso 1 1 calc R U . . .
H44B H 0.377832 0.815106 0.555942 0.043 Uiso 1 1 calc R U . . .
H44C H 0.295459 0.801932 0.576568 0.043 Uiso 1 1 calc R U . . .
C45 C 0.51192(7) 0.44801(10) 0.69406(6) 0.0195(3) Uani 1 1 d . . . . .
C46 C 0.54002(7) 0.37471(10) 0.65997(6) 0.0226(3) Uani 1 1 d . . . . .
C47 C 0.58387(8) 0.29647(11) 0.68686(6) 0.0282(3) Uani 1 1 d . . . . .
H47 H 0.603169 0.245782 0.664561 0.034 Uiso 1 1 calc R U . . .
C48 C 0.59952(8) 0.29211(11) 0.74589(7) 0.0315(3) Uani 1 1 d . . . . .
H48 H 0.628356 0.237579 0.763810 0.038 Uiso 1 1 calc R U . . .
C49 C 0.57338(8) 0.36673(11) 0.77886(6) 0.0278(3) Uani 1 1 d . . . . .
H49 H 0.585726 0.363599 0.819226 0.033 Uiso 1 1 calc R U . . .
C50 C 0.52933(7) 0.44630(10) 0.75398(6) 0.0219(3) Uani 1 1 d . . . . .
C51 C 0.52222(8) 0.38375(11) 0.59540(6) 0.0271(3) Uani 1 1 d . . . . .
H51A H 0.465603 0.380800 0.584330 0.032 Uiso 1 1 calc R U . . .
H51B H 0.539516 0.450571 0.584219 0.032 Uiso 1 1 calc R U . . .
C52 C 0.55853(9) 0.30496(12) 0.56163(7) 0.0329(3) Uani 1 1 d . . . . .
H52A H 0.614708 0.307096 0.571875 0.049 Uiso 1 1 calc R U . . .
H52B H 0.544784 0.318352 0.520728 0.049 Uiso 1 1 calc R U . . .
H52C H 0.539579 0.238498 0.570448 0.049 Uiso 1 1 calc R U . . .
C53 C 0.49906(8) 0.52838(11) 0.78900(6) 0.0268(3) Uani 1 1 d . . . . .
H53A H 0.442653 0.519666 0.786942 0.032 Uiso 1 1 calc R U . . .
H53B H 0.507912 0.593746 0.771262 0.032 Uiso 1 1 calc R U . . .
C54 C 0.53442(10) 0.53243(15) 0.85154(7) 0.0403(4) Uani 1 1 d . . . . .
H54A H 0.522223 0.470505 0.870606 0.061 Uiso 1 1 calc R U . . .
H54B H 0.513351 0.589908 0.869902 0.061 Uiso 1 1 calc R U . . .
H54C H 0.590485 0.539499 0.854390 0.061 Uiso 1 1 calc R U . . .
C55 C 0.23894(7) 0.61118(10) 0.57397(6) 0.0222(3) Uani 1 1 d . . . . .
C56 C 0.18168(8) 0.65341(11) 0.60234(6) 0.0245(3) Uani 1 1 d . . . . .
C57 C 0.10568(8) 0.65119(12) 0.57504(6) 0.0319(3) Uani 1 1 d . . . . .
H57 H 0.065944 0.679145 0.593421 0.038 Uiso 1 1 calc R U . . .
C58 C 0.08745(9) 0.60864(14) 0.52133(7) 0.0379(4) Uani 1 1 d . . . . .
H58 H 0.035337 0.606969 0.503428 0.045 Uiso 1 1 calc R U . . .
C59 C 0.14481(8) 0.56856(13) 0.49366(6) 0.0328(3) Uani 1 1 d . . . . .
H59 H 0.131651 0.540269 0.456715 0.039 Uiso 1 1 calc R U . . .
C60 C 0.22148(8) 0.56919(11) 0.51925(6) 0.0255(3) Uani 1 1 d . . . . .
C61 C 0.20363(8) 0.69942(11) 0.66100(6) 0.0259(3) Uani 1 1 d . . . . .
H61A H 0.246023 0.747757 0.659106 0.031 Uiso 1 1 calc R U . . .
H61B H 0.223913 0.645615 0.687840 0.031 Uiso 1 1 calc R U . . .
C62 C 0.13921(9) 0.75311(13) 0.68542(7) 0.0358(3) Uani 1 1 d . . . . .
H62A H 0.119463 0.808039 0.659933 0.054 Uiso 1 1 calc R U . . .
H62B H 0.159200 0.780184 0.723140 0.054 Uiso 1 1 calc R U . . .
H62C H 0.097465 0.705694 0.688914 0.054 Uiso 1 1 calc R U . . .
C63 C 0.28488(8) 0.52560(12) 0.48944(6) 0.0290(3) Uani 1 1 d . . . . .
H63A H 0.297755 0.457908 0.505127 0.035 Uiso 1 1 calc R U . . .
H63B H 0.331480 0.567817 0.498582 0.035 Uiso 1 1 calc R U . . .
C64 C 0.26538(9) 0.51744(15) 0.42472(7) 0.0395(4) Uani 1 1 d . . . . .
H64A H 0.223306 0.469292 0.415021 0.059 Uiso 1 1 calc R U . . .
H64B H 0.310903 0.494582 0.408774 0.059 Uiso 1 1 calc R U . . .
H64C H 0.249403 0.583219 0.408763 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.0452(12) . ?
Mg1 N1 2.0455(11) . ?
Mg1 C26 2.3095(14) . ?
Mg1 C33 2.3322(13) . ?
Mg1 C39 2.6441(14) . ?
Mg1 C34 2.6519(14) . ?
Mg1 C27 2.7675(13) . ?
Mg1 C32 2.7898(13) . ?
N1 C2 1.3332(17) . ?
N1 C6 1.4365(17) . ?
C1 C2 1.5178(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Mg2 N4 2.0233(12) . ?
Mg2 N3 2.0272(11) . ?
Mg2 C30 2.4284(15) . ?
Mg2 C29 2.4290(14) . ?
Mg2 C28 2.4618(13) . ?
Mg2 C31 2.4737(14) . ?
Mg2 C27 2.6324(13) . ?
Mg2 C32 2.6486(13) . ?
N2 C4 1.3258(17) . ?
N2 C16 1.4358(16) . ?
C2 C3 1.4036(19) . ?
N3 C41 1.3302(17) . ?
N3 C45 1.4376(16) . ?
C3 C4 1.4065(18) . ?
C3 H3 0.9500 . ?
N4 C43 1.3313(18) . ?
N4 C55 1.4408(16) . ?
C4 C5 1.5171(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.391(2) . ?
C6 C7 1.417(2) . ?
C7 C8 1.382(2) . ?
C7 C12 1.509(3) . ?
C8 C9 1.370(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.407(2) . ?
C10 H10 0.9500 . ?
C11 C14 1.501(3) . ?
C12 C13 1.522(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.508(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.4003(19) . ?
C16 C17 1.4083(18) . ?
C17 C18 1.3955(19) . ?
C17 C22 1.5163(19) . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.3948(19) . ?
C20 H20 0.9500 . ?
C21 C24 1.5124(18) . ?
C22 C23 1.518(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.519(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.4408(19) . ?
C26 C39 1.474(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.4135(19) . ?
C27 C32 1.4521(18) . ?
C28 C29 1.409(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.411(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.4120(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.4398(18) . ?
C33 C34 1.472(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(2) . ?
C34 C39 1.421(2) . ?
C35 C36 1.385(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.399(2) . ?
C38 H38 0.9500 . ?
C40 C41 1.5095(17) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.4027(19) . ?
C42 C43 1.4023(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.5103(18) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.4024(19) . ?
C45 C50 1.4077(18) . ?
C46 C47 1.394(2) . ?
C46 C51 1.5203(19) . ?
C47 C48 1.386(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(2) . ?
C49 H49 0.9500 . ?
C50 C53 1.515(2) . ?
C51 C52 1.516(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.521(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.4041(19) . ?
C55 C56 1.4048(19) . ?
C56 C57 1.3943(19) . ?
C56 C61 1.5163(19) . ?
C57 C58 1.387(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.392(2) . ?
C59 H59 0.9500 . ?
C60 C63 1.5169(19) . ?
C61 C62 1.521(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.525(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

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
N2 Mg1 N1 92.60(5) . . ?
N2 Mg1 C26 114.94(5) . . ?
N1 Mg1 C26 133.48(5) . . ?
N2 Mg1 C33 131.04(5) . . ?
N1 Mg1 C33 118.11(5) . . ?
C26 Mg1 C33 71.78(5) . . ?
N2 Mg1 C39 148.15(5) . . ?
N1 Mg1 C39 108.60(5) . . ?
C26 Mg1 C39 33.77(5) . . ?
C33 Mg1 C39 58.75(5) . . ?
N2 Mg1 C34 162.87(5) . . ?
N1 Mg1 C34 102.75(4) . . ?
C26 Mg1 C34 58.90(5) . . ?
C33 Mg1 C34 33.57(5) . . ?
C39 Mg1 C34 31.12(4) . . ?
N2 Mg1 C27 102.48(4) . . ?
N1 Mg1 C27 162.87(5) . . ?
C26 Mg1 C27 31.35(4) . . ?
C33 Mg1 C27 56.76(4) . . ?
C39 Mg1 C27 54.31(4) . . ?
C34 Mg1 C27 63.65(4) . . ?
N2 Mg1 C32 109.09(4) . . ?
N1 Mg1 C32 148.95(4) . . ?
C26 Mg1 C32 56.63(4) . . ?
C33 Mg1 C32 31.04(4) . . ?
C39 Mg1 C32 63.29(4) . . ?
C34 Mg1 C32 53.82(4) . . ?
C27 Mg1 C32 30.29(4) . . ?
C2 N1 C6 117.39(11) . . ?
C2 N1 Mg1 123.88(9) . . ?
C6 N1 Mg1 118.48(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 Mg2 N3 93.21(5) . . ?
N4 Mg2 C30 137.72(5) . . ?
N3 Mg2 C30 109.98(5) . . ?
N4 Mg2 C29 109.06(5) . . ?
N3 Mg2 C29 139.36(5) . . ?
C30 Mg2 C29 33.22(5) . . ?
N4 Mg2 C28 99.02(5) . . ?
N3 Mg2 C28 167.67(5) . . ?
C30 Mg2 C28 59.36(5) . . ?
C29 Mg2 C28 33.49(5) . . ?
N4 Mg2 C31 167.40(5) . . ?
N3 Mg2 C31 98.94(5) . . ?
C30 Mg2 C31 33.44(5) . . ?
C29 Mg2 C31 59.13(5) . . ?
C28 Mg2 C31 68.76(5) . . ?
N4 Mg2 C27 113.67(5) . . ?
N3 Mg2 C27 141.56(5) . . ?
C30 Mg2 C27 68.43(5) . . ?
C29 Mg2 C27 58.19(5) . . ?
C28 Mg2 C27 31.99(4) . . ?
C31 Mg2 C27 57.52(4) . . ?
N4 Mg2 C32 143.35(5) . . ?
N3 Mg2 C32 112.67(4) . . ?
C30 Mg2 C32 57.92(4) . . ?
C29 Mg2 C32 67.90(5) . . ?
C28 Mg2 C32 57.29(4) . . ?
C31 Mg2 C32 31.77(4) . . ?
C27 Mg2 C32 31.92(4) . . ?
C4 N2 C16 118.34(11) . . ?
C4 N2 Mg1 125.20(9) . . ?
C16 N2 Mg1 116.42(8) . . ?
N1 C2 C3 124.66(12) . . ?
N1 C2 C1 119.84(12) . . ?
C3 C2 C1 115.49(11) . . ?
C41 N3 C45 118.72(10) . . ?
C41 N3 Mg2 124.52(9) . . ?
C45 N3 Mg2 116.53(8) . . ?
C2 C3 C4 129.51(12) . . ?
C2 C3 H3 115.2 . . ?
C4 C3 H3 115.2 . . ?
C43 N4 C55 117.99(11) . . ?
C43 N4 Mg2 124.44(9) . . ?
C55 N4 Mg2 117.52(8) . . ?
N2 C4 C3 123.60(12) . . ?
N2 C4 C5 120.21(12) . . ?
C3 C4 C5 116.18(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.88(14) . . ?
C11 C6 N1 119.53(13) . . ?
C7 C6 N1 118.50(14) . . ?
C8 C7 C6 118.16(18) . . ?
C8 C7 C12 122.42(16) . . ?
C6 C7 C12 119.42(14) . . ?
C9 C8 C7 120.44(19) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 121.49(16) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 120.36(19) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 117.50(17) . . ?
C6 C11 C14 122.35(14) . . ?
C10 C11 C14 120.15(17) . . ?
C7 C12 C13 117.10(18) . . ?
C7 C12 H12A 108.0 . . ?
C13 C12 H12A 108.0 . . ?
C7 C12 H12B 108.0 . . ?
C13 C12 H12B 108.0 . . ?
H12A C12 H12B 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 C15 114.59(16) . . ?
C11 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
C11 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 121.30(12) . . ?
C21 C16 N2 118.76(11) . . ?
C17 C16 N2 119.83(12) . . ?
C18 C17 C16 118.11(12) . . ?
C18 C17 C22 122.45(12) . . ?
C16 C17 C22 119.44(12) . . ?
C19 C18 C17 121.07(13) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 119.92(13) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 121.14(13) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 118.35(12) . . ?
C20 C21 C24 119.44(12) . . ?
C16 C21 C24 122.21(12) . . ?
C17 C22 C23 115.53(13) . . ?
C17 C22 H22A 108.4 . . ?
C23 C22 H22A 108.4 . . ?
C17 C22 H22B 108.4 . . ?
C23 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 C25 114.56(12) . . ?
C21 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
C21 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C39 116.03(12) . . ?
C27 C26 Mg1 92.15(8) . . ?
C39 C26 Mg1 85.66(8) . . ?
C27 C26 H26 122.0 . . ?
C39 C26 H26 122.0 . . ?
Mg1 C26 H26 92.1 . . ?
C28 C27 C26 125.80(12) . . ?
C28 C27 C32 117.93(12) . . ?
C26 C27 C32 116.17(12) . . ?
C28 C27 Mg2 67.34(7) . . ?
C26 C27 Mg2 132.48(9) . . ?
C32 C27 Mg2 74.66(7) . . ?
C28 C27 Mg1 136.97(9) . . ?
C26 C27 Mg1 56.50(7) . . ?
C32 C27 Mg1 75.70(7) . . ?
Mg2 C27 Mg1 148.98(5) . . ?
C29 C28 C27 121.90(13) . . ?
C29 C28 Mg2 71.98(8) . . ?
C27 C28 Mg2 80.66(8) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
Mg2 C28 H28 119.0 . . ?
C30 C29 C28 119.87(13) . . ?
C30 C29 Mg2 73.36(8) . . ?
C28 C29 Mg2 74.53(8) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
Mg2 C29 H29 123.5 . . ?
C29 C30 C31 119.58(13) . . ?
C29 C30 Mg2 73.42(8) . . ?
C31 C30 Mg2 75.04(8) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
Mg2 C30 H30 122.7 . . ?
C30 C31 C32 121.73(13) . . ?
C30 C31 Mg2 71.52(8) . . ?
C32 C31 Mg2 80.96(8) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
Mg2 C31 H31 119.1 . . ?
C31 C32 C33 125.35(12) . . ?
C31 C32 C27 118.45(12) . . ?
C33 C32 C27 116.11(12) . . ?
C31 C32 Mg2 67.27(7) . . ?
C33 C32 Mg2 134.34(9) . . ?
C27 C32 Mg2 73.43(7) . . ?
C31 C32 Mg1 139.01(9) . . ?
C33 C32 Mg1 56.65(7) . . ?
C27 C32 Mg1 74.01(7) . . ?
Mg2 C32 Mg1 146.18(5) . . ?
C32 C33 C34 115.76(12) . . ?
C32 C33 Mg1 92.31(8) . . ?
C34 C33 Mg1 85.21(8) . . ?
C32 C33 H33 122.1 . . ?
C34 C33 H33 122.1 . . ?
Mg1 C33 H33 92.3 . . ?
C35 C34 C39 119.30(14) . . ?
C35 C34 C33 124.41(13) . . ?
C39 C34 C33 116.21(12) . . ?
C35 C34 Mg1 133.29(9) . . ?
C39 C34 Mg1 74.13(8) . . ?
C33 C34 Mg1 61.21(7) . . ?
C36 C35 C34 120.82(16) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 120.12(15) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.27(15) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 120.70(16) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C34 118.77(14) . . ?
C38 C39 C26 124.98(14) . . ?
C34 C39 C26 116.18(12) . . ?
C38 C39 Mg1 133.68(10) . . ?
C34 C39 Mg1 74.74(8) . . ?
C26 C39 Mg1 60.57(7) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 124.09(11) . . ?
N3 C41 C40 119.52(12) . . ?
C42 C41 C40 116.39(12) . . ?
C43 C42 C41 129.29(12) . . ?
C43 C42 H42 115.4 . . ?
C41 C42 H42 115.4 . . ?
N4 C43 C42 124.23(12) . . ?
N4 C43 C44 119.37(12) . . ?
C42 C43 C44 116.40(12) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 121.76(12) . . ?
C46 C45 N3 118.06(11) . . ?
C50 C45 N3 120.02(12) . . ?
C47 C46 C45 118.40(12) . . ?
C47 C46 C51 122.52(12) . . ?
C45 C46 C51 119.07(12) . . ?
C48 C47 C46 120.48(13) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C47 120.37(13) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 121.25(13) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C45 117.68(13) . . ?
C49 C50 C53 122.43(12) . . ?
C45 C50 C53 119.89(12) . . ?
C52 C51 C46 115.80(12) . . ?
C52 C51 H51A 108.3 . . ?
C46 C51 H51A 108.3 . . ?
C52 C51 H51B 108.3 . . ?
C46 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 C54 115.66(12) . . ?
C50 C53 H53A 108.4 . . ?
C54 C53 H53A 108.4 . . ?
C50 C53 H53B 108.4 . . ?
C54 C53 H53B 108.4 . . ?
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 . . ?
C60 C55 C56 121.77(12) . . ?
C60 C55 N4 118.79(12) . . ?
C56 C55 N4 119.34(12) . . ?
C57 C56 C55 118.10(13) . . ?
C57 C56 C61 122.12(13) . . ?
C55 C56 C61 119.79(12) . . ?
C58 C57 C56 120.75(13) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C59 C58 C57 120.36(13) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C58 C59 C60 120.89(14) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C59 C60 C55 118.12(13) . . ?
C59 C60 C63 121.46(13) . . ?
C55 C60 C63 120.42(12) . . ?
C56 C61 C62 115.81(12) . . ?
C56 C61 H61A 108.3 . . ?
C62 C61 H61A 108.3 . . ?
C56 C61 H61B 108.3 . . ?
C62 C61 H61B 108.3 . . ?
H61A C61 H61B 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 C64 115.01(12) . . ?
C60 C63 H63A 108.5 . . ?
C64 C63 H63A 108.5 . . ?
C60 C63 H63B 108.5 . . ?
C64 C63 H63B 108.5 . . ?
H63A C63 H63B 107.5 . . ?
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 . . ?

_refine_diff_density_max         0.625
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.041



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cj1502
_database_code_depnum_ccdc_archive 'CCDC 2097138'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H108 Mg4 O12.50'
_chemical_formula_weight         1535.04

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.3094(2)
_cell_length_b                   14.5347(2)
_cell_length_c                   26.9566(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.0110(10)
_cell_angle_gamma                90
_cell_volume                     8222.03(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    15238
_cell_measurement_theta_min      6.33
_cell_measurement_theta_max      69.00

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             3280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.913
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81366
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         6.327
_diffrn_reflns_theta_max         69.000
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15238
_reflns_number_gt                12315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+3.2026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15238
_refine_ls_number_parameters     973
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.000 0.017 0.250 779 217 '5(C4 H8 O)'
2 1.000 0.049 0.750 778 217 '5(C4 H8 O)'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
 After refinement of the main molecule, the residual electron density was 
 partially modelled as a mixture of disordered solvent (2.5 x THF, each
disordered over two sites in the ASU). However, the refinement of the disordered
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.).
;

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 0.57629(3) 0.30085(4) 0.36095(2) 0.02764(13) Uani 1 1 d . . . . .
O1 O 0.64721(5) 0.21541(8) 0.35698(4) 0.0275(2) Uani 1 1 d . . . . .
C1 C 0.65844(8) 0.12704(12) 0.34355(6) 0.0278(4) Uani 1 1 d . . . . .
Mg2 Mg 0.71625(2) 0.25588(4) 0.41183(2) 0.02718(13) Uani 1 1 d . . . . .
O2 O 0.76529(5) 0.15580(9) 0.37811(4) 0.0301(3) Uani 1 1 d . . . . .
C2 C 0.59943(8) 0.07563(13) 0.31824(6) 0.0291(4) Uani 1 1 d . . . . .
H2 H 0.6128(8) 0.0144(13) 0.3081(7) 0.024(4) Uiso 1 1 d . . . . .
Mg3 Mg 0.76560(3) 0.50217(5) 0.44177(2) 0.03559(15) Uani 1 1 d . . . . .
O3 O 0.77382(5) 0.36980(9) 0.42185(4) 0.0329(3) Uani 1 1 d . . . . .
C3 C 0.56688(8) 0.12773(13) 0.27156(6) 0.0320(4) Uani 1 1 d . . . . .
Mg4 Mg 0.85405(3) 0.15172(5) 0.36826(2) 0.03803(16) Uani 1 1 d . . . . .
O4 O 0.63980(5) 0.33472(8) 0.42347(4) 0.0287(3) Uani 1 1 d . . . . .
C4 C 0.58800(10) 0.11848(14) 0.22586(7) 0.0387(4) Uani 1 1 d . . . . .
H4 H 0.621549 0.076621 0.223364 0.046 Uiso 1 1 calc R U . . .
O5 O 0.59517(5) 0.38766(9) 0.30283(4) 0.0325(3) Uani 1 1 d . . . . .
C5 C 0.56109(11) 0.16924(16) 0.18356(7) 0.0483(5) Uani 1 1 d . . . . .
H5 H 0.576536 0.162940 0.152736 0.058 Uiso 1 1 calc R U . . .
O6 O 0.50709(6) 0.37968(10) 0.38917(5) 0.0405(3) Uani 1 1 d . . . . .
C6 C 0.51153(11) 0.22889(16) 0.18725(8) 0.0488(5) Uani 1 1 d . . . . .
H6 H 0.492404 0.263351 0.158640 0.059 Uiso 1 1 calc R U . . .
O7 O 0.71558(6) 0.17270(9) 0.47323(4) 0.0326(3) Uani 1 1 d . . . . .
C7 C 0.48969(9) 0.23865(14) 0.23234(7) 0.0409(5) Uani 1 1 d . . . . .
H7 H 0.455165 0.279234 0.233971 0.049 Uiso 1 1 calc R U . . .
O8 O 0.84559(6) 0.20627(12) 0.29678(5) 0.0479(4) Uani 1 1 d . . . . .
C8 C 0.51721(8) 0.19008(13) 0.27594(7) 0.0336(4) Uani 1 1 d . . . . .
O9 O 0.85658(8) 0.55211(14) 0.46159(7) 0.0717(5) Uani 1 1 d . . . . .
C9 C 0.49766(8) 0.20486(13) 0.32422(7) 0.0329(4) Uani 1 1 d . . . . .
H9 H 0.4571(10) 0.2349(14) 0.3226(8) 0.039(5) Uiso 1 1 d . . . . .
O10 O 0.75124(8) 0.58880(10) 0.38224(5) 0.0510(4) Uani 1 1 d . . . . .
C10 C 0.50799(8) 0.12911(13) 0.35995(7) 0.0323(4) Uani 1 1 d . . . . .
C11 C 0.47227(9) 0.11939(14) 0.39920(7) 0.0389(4) Uani 1 1 d . . . . .
H11 H 0.442184 0.165493 0.403754 0.047 Uiso 1 1 calc R U . . .
C12 C 0.48018(10) 0.04448(15) 0.43095(8) 0.0448(5) Uani 1 1 d . . . . .
H12 H 0.455819 0.039813 0.457204 0.054 Uiso 1 1 calc R U . . .
C13 C 0.52326(10) -0.02395(15) 0.42495(8) 0.0432(5) Uani 1 1 d . . . . .
H13 H 0.527837 -0.076407 0.446306 0.052 Uiso 1 1 calc R U . . .
C14 C 0.55982(9) -0.01494(13) 0.38721(7) 0.0349(4) Uani 1 1 d . . . . .
H14 H 0.589290 -0.062046 0.382863 0.042 Uiso 1 1 calc R U . . .
C15 C 0.55421(8) 0.06129(13) 0.35577(6) 0.0308(4) Uani 1 1 d . . . . .
C16 C 0.71852(8) 0.09451(13) 0.35524(6) 0.0291(4) Uani 1 1 d . . . . .
C17 C 0.73744(9) -0.00546(14) 0.34769(7) 0.0333(4) Uani 1 1 d . . . . .
H17 H 0.6981(9) -0.0397(13) 0.3427(7) 0.028(5) Uiso 1 1 d . . . . .
C18 C 0.76695(9) -0.02016(14) 0.30065(7) 0.0388(4) Uani 1 1 d . . . . .
C19 C 0.72960(10) -0.04095(15) 0.25463(7) 0.0439(5) Uani 1 1 d . . . . .
H19 H 0.685331 -0.051740 0.253076 0.053 Uiso 1 1 calc R U . . .
C20 C 0.75529(11) -0.04646(18) 0.21056(8) 0.0537(6) Uani 1 1 d . . . . .
H20 H 0.728816 -0.059226 0.179174 0.064 Uiso 1 1 calc R U . . .
C21 C 0.81999(12) -0.03299(19) 0.21343(8) 0.0599(7) Uani 1 1 d . . . . .
H21 H 0.838099 -0.034963 0.183637 0.072 Uiso 1 1 calc R U . . .
C22 C 0.85844(11) -0.01670(19) 0.25922(8) 0.0588(7) Uani 1 1 d . . . . .
H22 H 0.903010 -0.009553 0.260497 0.071 Uiso 1 1 calc R U . . .
C23 C 0.83340(10) -0.01032(16) 0.30435(7) 0.0448(5) Uani 1 1 d . . . . .
C24 C 0.87265(10) 0.00410(17) 0.35346(8) 0.0467(5) Uani 1 1 d . . . . .
H24 H 0.9194(12) -0.0042(17) 0.3552(9) 0.058(7) Uiso 1 1 d . . . . .
C25 C 0.84776(9) -0.03451(15) 0.39599(7) 0.0418(5) Uani 1 1 d . . . . .
C26 C 0.88734(11) -0.06428(17) 0.44056(8) 0.0520(6) Uani 1 1 d . . . . .
H26 H 0.932102 -0.055756 0.444108 0.062 Uiso 1 1 calc R U . . .
C27 C 0.86287(12) -0.10526(17) 0.47896(8) 0.0551(6) Uani 1 1 d . . . . .
H27 H 0.890802 -0.124108 0.508598 0.066 Uiso 1 1 calc R U . . .
C28 C 0.79780(12) -0.11944(15) 0.47493(8) 0.0504(5) Uani 1 1 d . . . . .
H28 H 0.781054 -0.149744 0.501001 0.061 Uiso 1 1 calc R U . . .
C29 C 0.75760(10) -0.08842(14) 0.43199(7) 0.0412(4) Uani 1 1 d . . . . .
H29 H 0.712944 -0.097452 0.429023 0.049 Uiso 1 1 calc R U . . .
C30 C 0.78121(9) -0.04456(13) 0.39337(7) 0.0362(4) Uani 1 1 d . . . . .
C31 C 0.83653(8) 0.34739(14) 0.42103(7) 0.0345(4) Uani 1 1 d . . . . .
C32 C 0.87091(8) 0.30726(15) 0.46868(7) 0.0384(4) Uani 1 1 d . . . . .
C33 C 0.85385(10) 0.33430(18) 0.51450(7) 0.0483(5) Uani 1 1 d . . . . .
H33 H 0.822269 0.380462 0.514404 0.058 Uiso 1 1 calc R U . . .
C34 C 0.88182(11) 0.2955(2) 0.55975(8) 0.0630(7) Uani 1 1 d . . . . .
H34 H 0.871041 0.316465 0.590579 0.076 Uiso 1 1 calc R U . . .
C35 C 0.92540(12) 0.2262(2) 0.55942(9) 0.0698(8) Uani 1 1 d . . . . .
H35 H 0.943620 0.197269 0.590153 0.084 Uiso 1 1 calc R U . . .
C36 C 0.94317(10) 0.1979(2) 0.51479(9) 0.0585(6) Uani 1 1 d . . . . .
H36 H 0.973495 0.149817 0.515606 0.070 Uiso 1 1 calc R U . . .
C37 C 0.91756(9) 0.23849(16) 0.46826(8) 0.0433(5) Uani 1 1 d . . . . .
C38 C 0.93691(9) 0.20731(17) 0.42100(8) 0.0441(5) Uani 1 1 d . . . . .
H38 H 0.9638(11) 0.1589(16) 0.4271(8) 0.044(6) Uiso 1 1 d . . . . .
C39 C 0.96437(9) 0.27881(18) 0.39208(8) 0.0506(6) Uani 1 1 d . . . . .
C40 C 1.02634(11) 0.2711(2) 0.38109(10) 0.0658(7) Uani 1 1 d . . . . .
H40 H 1.052199 0.220749 0.394610 0.079 Uiso 1 1 calc R U . . .
C41 C 1.05066(12) 0.3340(3) 0.35145(12) 0.0810(9) Uani 1 1 d . . . . .
H41 H 1.092560 0.326210 0.344541 0.097 Uiso 1 1 calc R U . . .
C42 C 1.01487(13) 0.4078(3) 0.33183(11) 0.0787(9) Uani 1 1 d . . . . .
H42 H 1.031794 0.451664 0.311604 0.094 Uiso 1 1 calc R U . . .
C43 C 0.95319(11) 0.4178(2) 0.34192(9) 0.0624(7) Uani 1 1 d . . . . .
H43 H 0.927955 0.468426 0.327951 0.075 Uiso 1 1 calc R U . . .
C44 C 0.92791(9) 0.35474(17) 0.37213(8) 0.0486(5) Uani 1 1 d . . . . .
C45 C 0.86159(9) 0.36631(16) 0.37962(8) 0.0415(5) Uani 1 1 d . . . . .
H45 H 0.8339(10) 0.3974(15) 0.3518(8) 0.041(6) Uiso 1 1 d . . . . .
C46 C 0.64726(8) 0.41384(13) 0.44993(6) 0.0291(4) Uani 1 1 d . . . . .
C47 C 0.66887(8) 0.40299(14) 0.50531(6) 0.0328(4) Uani 1 1 d . . . . .
C48 C 0.65036(10) 0.32510(15) 0.52931(7) 0.0401(4) Uani 1 1 d . . . . .
H48 H 0.621649 0.282548 0.510670 0.048 Uiso 1 1 calc R U . . .
C49 C 0.67317(11) 0.30867(17) 0.57996(7) 0.0502(5) Uani 1 1 d . . . . .
H49 H 0.659285 0.256253 0.596119 0.060 Uiso 1 1 calc R U . . .
C50 C 0.71630(11) 0.36937(17) 0.60663(7) 0.0511(6) Uani 1 1 d . . . . .
H50 H 0.733402 0.357492 0.640979 0.061 Uiso 1 1 calc R U . . .
C51 C 0.73448(10) 0.44681(17) 0.58361(7) 0.0453(5) Uani 1 1 d . . . . .
H51 H 0.764310 0.487505 0.602583 0.054 Uiso 1 1 calc R U . . .
C52 C 0.71055(9) 0.46807(15) 0.53296(7) 0.0368(4) Uani 1 1 d . . . . .
C53 C 0.73072(9) 0.55194(15) 0.50936(7) 0.0401(5) Uani 1 1 d . . . . .
H53 H 0.7612(9) 0.5841(14) 0.5349(8) 0.037(5) Uiso 1 1 d . . . . .
C54 C 0.67745(9) 0.61523(14) 0.48948(7) 0.0371(4) Uani 1 1 d . . . . .
C55 C 0.67297(11) 0.70462(15) 0.50789(7) 0.0459(5) Uani 1 1 d . . . . .
H55 H 0.704070 0.725313 0.535219 0.055 Uiso 1 1 calc R U . . .
C56 C 0.62451(13) 0.76346(16) 0.48735(8) 0.0559(6) Uani 1 1 d . . . . .
H56 H 0.622890 0.823960 0.500403 0.067 Uiso 1 1 calc R U . . .
C57 C 0.57818(13) 0.73469(16) 0.44775(8) 0.0548(6) Uani 1 1 d . . . . .
H57 H 0.544368 0.774645 0.433891 0.066 Uiso 1 1 calc R U . . .
C58 C 0.58201(10) 0.64683(15) 0.42877(7) 0.0438(5) Uani 1 1 d . . . . .
H58 H 0.550801 0.627231 0.401245 0.053 Uiso 1 1 calc R U . . .
C59 C 0.63053(9) 0.58634(13) 0.44902(7) 0.0350(4) Uani 1 1 d . . . . .
C60 C 0.63383(8) 0.49510(13) 0.42625(6) 0.0332(4) Uani 1 1 d . . . . .
H60 H 0.625489 0.493017 0.390485 0.040 Uiso 1 1 calc R U . . .
C61 C 0.64215(9) 0.35419(14) 0.27345(7) 0.0354(4) Uani 1 1 d . . . . .
H61A H 0.629939 0.292653 0.259212 0.042 Uiso 1 1 calc R U . . .
H61B H 0.684817 0.349884 0.294801 0.042 Uiso 1 1 calc R U . . .
C62 C 0.64245(10) 0.42361(16) 0.23195(8) 0.0474(5) Uani 1 1 d . . . . .
H62A H 0.674373 0.472420 0.242544 0.057 Uiso 1 1 calc R U . . .
H62B H 0.652077 0.393703 0.201136 0.057 Uiso 1 1 calc R U . . .
C63 C 0.57614(11) 0.46249(19) 0.22300(9) 0.0554(6) Uani 1 1 d . . . . .
H63A H 0.547995 0.426736 0.196836 0.066 Uiso 1 1 calc R U . . .
H63B H 0.576382 0.527485 0.212041 0.066 Uiso 1 1 calc R U . . .
C64 C 0.55389(9) 0.45506(15) 0.27308(7) 0.0403(4) Uani 1 1 d . . . . .
H64A H 0.557264 0.515415 0.290358 0.048 Uiso 1 1 calc R U . . .
H64B H 0.508924 0.434565 0.268156 0.048 Uiso 1 1 calc R U . . .
C65 C 0.45562(10) 0.43096(16) 0.35931(8) 0.0474(5) Uani 1 1 d . . . . .
H65A H 0.434988 0.394008 0.330134 0.057 Uiso 1 1 calc R U . . .
H65B H 0.471828 0.488713 0.346718 0.057 Uiso 1 1 calc R U . . .
C66 C 0.40891(11) 0.4516(2) 0.39407(10) 0.0635(7) Uani 1 1 d . . . . .
H66A H 0.387317 0.511323 0.385682 0.076 Uiso 1 1 calc R U . . .
H66B H 0.376404 0.402531 0.392537 0.076 Uiso 1 1 calc R U . . .
C67 C 0.45041(12) 0.4546(2) 0.44413(10) 0.0630(7) Uani 1 1 d . . . . .
H67A H 0.425591 0.444646 0.471490 0.076 Uiso 1 1 calc R U . . .
H67B H 0.473234 0.514086 0.449641 0.076 Uiso 1 1 calc R U . . .
C68 C 0.49615(10) 0.37599(17) 0.44102(8) 0.0472(5) Uani 1 1 d . . . . .
H68A H 0.536423 0.384843 0.465081 0.057 Uiso 1 1 calc R U . . .
H68B H 0.477022 0.316423 0.448160 0.057 Uiso 1 1 calc R U . . .
C69 C 0.66273(9) 0.10950(14) 0.47252(7) 0.0391(4) Uani 1 1 d . . . . .
H69A H 0.661605 0.063701 0.445199 0.047 Uiso 1 1 calc R U . . .
H69B H 0.621713 0.143137 0.467439 0.047 Uiso 1 1 calc R U . . .
C70 C 0.67492(12) 0.06276(17) 0.52377(8) 0.0539(6) Uani 1 1 d . . . . .
H70A H 0.666499 -0.004129 0.520365 0.065 Uiso 1 1 calc R U . . .
H70B H 0.647490 0.089352 0.546213 0.065 Uiso 1 1 calc R U . . .
C71 C 0.74532(11) 0.08106(17) 0.54446(7) 0.0497(5) Uani 1 1 d . . . . .
H71A H 0.750112 0.123144 0.573756 0.060 Uiso 1 1 calc R U . . .
H71B H 0.768137 0.022968 0.554819 0.060 Uiso 1 1 calc R U . . .
C72 C 0.77039(9) 0.12510(15) 0.50080(7) 0.0411(5) Uani 1 1 d . . . . .
H72A H 0.805353 0.168717 0.513026 0.049 Uiso 1 1 calc R U . . .
H72B H 0.786147 0.077892 0.479504 0.049 Uiso 1 1 calc R U . . .
C73 C 0.8963(9) 0.2133(14) 0.2684(4) 0.0631(18) Uani 0.713(14) 1 d . . P A 1
H73A H 0.921705 0.156007 0.270838 0.076 Uiso 0.713(14) 1 calc R U P A 1
H73B H 0.924774 0.265569 0.280304 0.076 Uiso 0.713(14) 1 calc R U P A 1
C74 C 0.8608(2) 0.2297(7) 0.21338(16) 0.076(2) Uani 0.713(14) 1 d . . P A 1
H74A H 0.849052 0.171186 0.195308 0.091 Uiso 0.713(14) 1 calc R U P A 1
H74B H 0.885990 0.268242 0.193750 0.091 Uiso 0.713(14) 1 calc R U P A 1
C75 C 0.7962(4) 0.2863(8) 0.2271(4) 0.077(3) Uani 0.713(14) 1 d . . P A 1
H75A H 0.806628 0.347058 0.242975 0.092 Uiso 0.713(14) 1 calc R U P A 1
H75B H 0.761042 0.291774 0.197957 0.092 Uiso 0.713(14) 1 calc R U P A 1
C76 C 0.7852(9) 0.2149(12) 0.2630(7) 0.0483(17) Uani 0.713(14) 1 d . . P A 1
H76A H 0.751128 0.233499 0.281623 0.058 Uiso 0.713(14) 1 calc R U P A 1
H76B H 0.773086 0.155961 0.245511 0.058 Uiso 0.713(14) 1 calc R U P A 1
C77 C 0.8894(3) 0.5561(4) 0.5205(2) 0.0524(15) Uani 0.443(4) 1 d . . P B 2
H77A H 0.884216 0.618083 0.534420 0.063 Uiso 0.443(4) 1 calc R U P B 2
H77B H 0.869232 0.510578 0.540110 0.063 Uiso 0.443(4) 1 calc R U P B 2
C78 C 0.9541(3) 0.5357(5) 0.5230(2) 0.0661(17) Uani 0.443(4) 1 d . . P B 2
H78A H 0.963017 0.470833 0.533086 0.079 Uiso 0.443(4) 1 calc R U P B 2
H78B H 0.980897 0.576259 0.547532 0.079 Uiso 0.443(4) 1 calc R U P B 2
C79 C 0.9671(3) 0.5526(6) 0.4698(3) 0.081(2) Uani 0.443(4) 1 d . . P B 2
H79A H 0.997553 0.603927 0.469488 0.098 Uiso 0.443(4) 1 calc R U P B 2
H79B H 0.984772 0.496765 0.456314 0.098 Uiso 0.443(4) 1 calc R U P B 2
C80 C 0.9089(3) 0.5744(8) 0.4418(3) 0.077(3) Uani 0.443(4) 1 d . . P B 2
H80A H 0.908078 0.641518 0.435615 0.092 Uiso 0.443(4) 1 calc R U P B 2
H80B H 0.905510 0.543573 0.408718 0.092 Uiso 0.443(4) 1 calc R U P B 2
C81 C 0.75043(14) 0.68925(16) 0.38821(8) 0.0606(7) Uani 1 1 d . . . . .
H81A H 0.793828 0.714832 0.390050 0.073 Uiso 1 1 calc R U . . .
H81B H 0.734512 0.706016 0.419397 0.073 Uiso 1 1 calc R U . . .
C82 C 0.70641(16) 0.72601(19) 0.34248(11) 0.0741(8) Uani 1 1 d . . . . .
H82A H 0.675709 0.770480 0.352496 0.089 Uiso 1 1 calc R U . . .
H82B H 0.730967 0.756912 0.319291 0.089 Uiso 1 1 calc R U . . .
C83 C 0.67230(14) 0.64263(17) 0.31786(9) 0.0634(7) Uani 1 1 d . . . . .
H83A H 0.632602 0.630666 0.331166 0.076 Uiso 1 1 calc R U . . .
H83B H 0.661719 0.650490 0.280868 0.076 Uiso 1 1 calc R U . . .
C84 C 0.71927(12) 0.56652(16) 0.33150(7) 0.0518(6) Uani 1 1 d . . . . .
H84A H 0.697358 0.506359 0.330836 0.062 Uiso 1 1 calc R U . . .
H84B H 0.750070 0.564379 0.307937 0.062 Uiso 1 1 calc R U . . .
C73' C 0.892(2) 0.222(4) 0.2600(14) 0.0631(18) Uani 0.287(14) 1 d . . P A 2
H73C H 0.934015 0.244382 0.278441 0.076 Uiso 0.287(14) 1 calc R U P A 2
H73D H 0.899345 0.164792 0.242207 0.076 Uiso 0.287(14) 1 calc R U P A 2
C74' C 0.8621(6) 0.2948(16) 0.2229(6) 0.074(5) Uani 0.287(14) 1 d . . P A 2
H74C H 0.870362 0.357648 0.236656 0.089 Uiso 0.287(14) 1 calc R U P A 2
H74D H 0.877625 0.290029 0.190453 0.089 Uiso 0.287(14) 1 calc R U P A 2
C75' C 0.8007(13) 0.2729(13) 0.2179(9) 0.068(7) Uani 0.287(14) 1 d . . P A 2
H75C H 0.789762 0.229813 0.189221 0.082 Uiso 0.287(14) 1 calc R U P A 2
H75D H 0.774827 0.329218 0.209815 0.082 Uiso 0.287(14) 1 calc R U P A 2
C76' C 0.782(2) 0.226(3) 0.2679(19) 0.0483(17) Uani 0.287(14) 1 d . . P A 2
H76C H 0.758298 0.268909 0.286115 0.058 Uiso 0.287(14) 1 calc R U P A 2
H76D H 0.757180 0.168941 0.259766 0.058 Uiso 0.287(14) 1 calc R U P A 2
C77' C 0.8787(3) 0.6104(6) 0.5005(3) 0.094(2) Uani 0.557(4) 1 d . U P B 1
H77C H 0.890275 0.574960 0.532150 0.112 Uiso 0.557(4) 1 calc R U P B 1
H77D H 0.845043 0.655060 0.505002 0.112 Uiso 0.557(4) 1 calc R U P B 1
C78' C 0.9346(2) 0.6593(4) 0.4894(2) 0.088(2) Uani 0.557(4) 1 d . . P B 1
H78C H 0.973963 0.624949 0.502904 0.106 Uiso 0.557(4) 1 calc R U P B 1
H78D H 0.937388 0.721303 0.504883 0.106 Uiso 0.557(4) 1 calc R U P B 1
C79' C 0.9265(3) 0.6665(4) 0.4342(2) 0.0871(19) Uani 0.557(4) 1 d . U P B 1
H79C H 0.968199 0.670813 0.422942 0.104 Uiso 0.557(4) 1 calc R U P B 1
H79D H 0.900218 0.720502 0.421645 0.104 Uiso 0.557(4) 1 calc R U P B 1
C80' C 0.8937(3) 0.5797(4) 0.4174(2) 0.0552(14) Uani 0.557(4) 1 d . . P B 1
H80C H 0.924766 0.531464 0.412359 0.066 Uiso 0.557(4) 1 calc R U P B 1
H80D H 0.863585 0.588827 0.385389 0.066 Uiso 0.557(4) 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.9733(13) . ?
Mg1 O4 2.0300(12) . ?
Mg1 O5 2.1043(13) . ?
Mg1 O6 2.1108(13) . ?
Mg1 C9 2.2709(19) . ?
Mg1 Mg2 3.1274(8) . ?
O1 C1 1.367(2) . ?
O1 Mg2 1.9849(12) . ?
C1 C16 1.350(2) . ?
C1 C2 1.519(2) . ?
C1 Mg2 2.7610(18) . ?
Mg2 O3 2.0505(13) . ?
Mg2 O7 2.0517(13) . ?
Mg2 O4 2.0599(13) . ?
Mg2 O2 2.0891(13) . ?
Mg2 C16 2.8029(19) . ?
Mg2 C31 2.8599(18) . ?
Mg2 Mg4 3.6734(8) . ?
O2 C16 1.398(2) . ?
O2 Mg4 1.9561(12) . ?
C2 C3 1.528(2) . ?
C2 C15 1.528(2) . ?
C2 H2 0.987(19) . ?
Mg3 O3 2.0134(15) . ?
Mg3 O10 2.0207(16) . ?
Mg3 O9 2.0519(16) . ?
Mg3 C53 2.206(2) . ?
Mg3 C60 2.7681(19) . ?
Mg3 C31 2.820(2) . ?
O3 C31 1.379(2) . ?
C3 C4 1.390(3) . ?
C3 C8 1.414(3) . ?
Mg4 O8 2.0623(15) . ?
Mg4 C38 2.218(2) . ?
Mg4 C24 2.230(3) . ?
Mg4 C25 2.818(2) . ?
O4 C46 1.348(2) . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
O5 C64 1.460(2) . ?
O5 C61 1.463(2) . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
O6 C65 1.449(2) . ?
O6 C68 1.458(2) . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
O7 C72 1.447(2) . ?
O7 C69 1.451(2) . ?
C7 C8 1.408(3) . ?
C7 H7 0.9500 . ?
O8 C73 1.432(16) . ?
O8 C76 1.45(2) . ?
O8 C76' 1.46(6) . ?
O8 C73' 1.54(4) . ?
C8 C9 1.450(3) . ?
O9 C80 1.357(8) . ?
O9 C77' 1.367(6) . ?
O9 C80' 1.592(6) . ?
O9 C77 1.620(5) . ?
C9 C10 1.454(3) . ?
C9 H9 0.96(2) . ?
O10 C84 1.455(2) . ?
O10 C81 1.469(3) . ?
C10 C15 1.412(3) . ?
C10 C11 1.414(3) . ?
C11 C12 1.377(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C16 C17 1.531(3) . ?
C17 C30 1.520(3) . ?
C17 C18 1.525(2) . ?
C17 H17 0.964(19) . ?
C18 C19 1.386(3) . ?
C18 C23 1.409(3) . ?
C19 C20 1.394(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.414(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.453(3) . ?
C24 C25 1.457(3) . ?
C24 H24 1.00(2) . ?
C25 C26 1.411(3) . ?
C25 C30 1.415(3) . ?
C26 C27 1.373(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C31 C45 1.347(3) . ?
C31 C32 1.483(3) . ?
C32 C33 1.403(3) . ?
C32 C37 1.411(3) . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.407(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.477(3) . ?
C38 C39 1.480(3) . ?
C38 H38 0.91(2) . ?
C39 C44 1.402(3) . ?
C39 C40 1.407(3) . ?
C40 C41 1.373(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.368(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.472(3) . ?
C45 H45 0.98(2) . ?
C46 C60 1.349(3) . ?
C46 C47 1.492(2) . ?
C47 C48 1.394(3) . ?
C47 C52 1.417(3) . ?
C48 C49 1.388(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.373(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.406(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.473(3) . ?
C53 C54 1.487(3) . ?
C53 H53 0.98(2) . ?
C54 C55 1.400(3) . ?
C54 C59 1.409(3) . ?
C55 C56 1.381(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.386(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.383(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.394(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.468(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.507(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.502(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.511(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.511(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.480(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.514(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.521(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.530(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.516(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.561(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.700(14) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.47(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.402(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.528(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.370(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.511(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.507(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.494(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C73' C74' 1.52(4) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' C75' 1.33(3) . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?
C75' C76' 1.62(6) . ?
C75' H75C 0.9900 . ?
C75' H75D 0.9900 . ?
C76' H76C 0.9900 . ?
C76' H76D 0.9900 . ?
C77' C78' 1.461(8) . ?
C77' H77C 0.9900 . ?
C77' H77D 0.9900 . ?
C78' C79' 1.471(9) . ?
C78' H78C 0.9900 . ?
C78' H78D 0.9900 . ?
C79' C80' 1.475(8) . ?
C79' H79C 0.9900 . ?
C79' H79D 0.9900 . ?
C80' H80C 0.9900 . ?
C80' H80D 0.9900 . ?

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 O4 77.95(5) . . ?
O1 Mg1 O5 95.14(5) . . ?
O4 Mg1 O5 106.65(5) . . ?
O1 Mg1 O6 161.94(6) . . ?
O4 Mg1 O6 88.62(5) . . ?
O5 Mg1 O6 100.30(6) . . ?
O1 Mg1 C9 95.95(6) . . ?
O4 Mg1 C9 147.76(7) . . ?
O5 Mg1 C9 105.42(6) . . ?
O6 Mg1 C9 88.97(6) . . ?
O1 Mg1 Mg2 37.93(4) . . ?
O4 Mg1 Mg2 40.48(4) . . ?
O5 Mg1 Mg2 99.24(4) . . ?
O6 Mg1 Mg2 128.91(4) . . ?
C9 Mg1 Mg2 129.63(5) . . ?
C1 O1 Mg1 140.97(10) . . ?
C1 O1 Mg2 109.54(10) . . ?
Mg1 O1 Mg2 104.39(6) . . ?
C16 C1 O1 118.04(15) . . ?
C16 C1 C2 127.61(16) . . ?
O1 C1 C2 114.32(14) . . ?
C16 C1 Mg2 77.69(10) . . ?
O1 C1 Mg2 42.65(7) . . ?
C2 C1 Mg2 150.65(11) . . ?
O1 Mg2 O3 133.35(6) . . ?
O1 Mg2 O7 108.55(5) . . ?
O3 Mg2 O7 117.22(5) . . ?
O1 Mg2 O4 76.99(5) . . ?
O3 Mg2 O4 90.10(5) . . ?
O7 Mg2 O4 95.07(5) . . ?
O1 Mg2 O2 80.31(5) . . ?
O3 Mg2 O2 106.65(5) . . ?
O7 Mg2 O2 90.85(5) . . ?
O4 Mg2 O2 157.27(5) . . ?
O1 Mg2 C1 27.81(5) . . ?
O3 Mg2 C1 145.37(5) . . ?
O7 Mg2 C1 94.20(5) . . ?
O4 Mg2 C1 101.88(5) . . ?
O2 Mg2 C1 55.71(5) . . ?
O1 Mg2 C16 55.07(5) . . ?
O3 Mg2 C16 132.91(5) . . ?
O7 Mg2 C16 87.09(5) . . ?
O4 Mg2 C16 129.60(5) . . ?
O2 Mg2 C16 28.75(5) . . ?
C1 Mg2 C16 28.06(5) . . ?
O1 Mg2 C31 137.69(5) . . ?
O3 Mg2 C31 26.66(5) . . ?
O7 Mg2 C31 109.62(5) . . ?
O4 Mg2 C31 116.66(6) . . ?
O2 Mg2 C31 81.55(5) . . ?
C1 Mg2 C31 131.49(5) . . ?
C16 Mg2 C31 109.65(5) . . ?
O1 Mg2 Mg1 37.67(4) . . ?
O3 Mg2 Mg1 113.09(4) . . ?
O7 Mg2 Mg1 109.70(4) . . ?
O4 Mg2 Mg1 39.77(3) . . ?
O2 Mg2 Mg1 117.76(4) . . ?
C1 Mg2 Mg1 64.44(4) . . ?
C16 Mg2 Mg1 92.39(4) . . ?
C31 Mg2 Mg1 135.47(5) . . ?
O1 Mg2 Mg4 99.78(4) . . ?
O3 Mg2 Mg4 83.20(4) . . ?
O7 Mg2 Mg4 97.65(4) . . ?
O4 Mg2 Mg4 167.25(4) . . ?
O2 Mg2 Mg4 23.91(3) . . ?
C1 Mg2 Mg4 78.24(4) . . ?
C16 Mg2 Mg4 52.46(4) . . ?
C31 Mg2 Mg4 57.67(4) . . ?
Mg1 Mg2 Mg4 134.46(2) . . ?
C16 O2 Mg4 123.57(10) . . ?
C16 O2 Mg2 105.28(9) . . ?
Mg4 O2 Mg2 130.45(7) . . ?
C1 C2 C3 110.37(15) . . ?
C1 C2 C15 109.75(13) . . ?
C3 C2 C15 111.39(14) . . ?
C1 C2 H2 108.1(10) . . ?
C3 C2 H2 109.3(10) . . ?
C15 C2 H2 107.8(10) . . ?
O3 Mg3 O10 113.07(6) . . ?
O3 Mg3 O9 106.58(7) . . ?
O10 Mg3 O9 89.55(8) . . ?
O3 Mg3 C53 126.24(7) . . ?
O10 Mg3 C53 115.17(8) . . ?
O9 Mg3 C53 96.18(7) . . ?
O3 Mg3 C60 93.28(6) . . ?
O10 Mg3 C60 83.89(6) . . ?
O9 Mg3 C60 160.08(7) . . ?
C53 Mg3 C60 70.03(6) . . ?
O3 Mg3 C31 27.16(5) . . ?
O10 Mg3 C31 110.61(6) . . ?
O9 Mg3 C31 79.58(7) . . ?
C53 Mg3 C31 133.99(7) . . ?
C60 Mg3 C31 120.33(6) . . ?
C31 O3 Mg3 111.06(11) . . ?
C31 O3 Mg2 111.49(11) . . ?
Mg3 O3 Mg2 136.80(6) . . ?
C4 C3 C8 119.91(17) . . ?
C4 C3 C2 120.77(17) . . ?
C8 C3 C2 119.22(15) . . ?
O2 Mg4 O8 100.70(6) . . ?
O2 Mg4 C38 125.65(7) . . ?
O8 Mg4 C38 112.92(8) . . ?
O2 Mg4 C24 105.04(7) . . ?
O8 Mg4 C24 101.07(7) . . ?
C38 Mg4 C24 108.59(9) . . ?
O2 Mg4 C25 84.34(6) . . ?
O8 Mg4 C25 128.08(7) . . ?
C38 Mg4 C25 104.43(8) . . ?
C24 Mg4 C25 30.84(7) . . ?
O2 Mg4 Mg2 25.64(4) . . ?
O8 Mg4 Mg2 101.26(4) . . ?
C38 Mg4 Mg2 103.68(6) . . ?
C24 Mg4 Mg2 129.08(6) . . ?
C25 Mg4 Mg2 103.51(4) . . ?
C46 O4 Mg1 130.28(11) . . ?
C46 O4 Mg2 122.11(10) . . ?
Mg1 O4 Mg2 99.75(5) . . ?
C3 C4 C5 121.53(19) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C64 O5 C61 109.23(13) . . ?
C64 O5 Mg1 129.52(11) . . ?
C61 O5 Mg1 116.16(10) . . ?
C6 C5 C4 118.91(19) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C65 O6 C68 108.65(14) . . ?
C65 O6 Mg1 126.01(11) . . ?
C68 O6 Mg1 124.32(12) . . ?
C7 C6 C5 120.36(19) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C72 O7 C69 105.04(14) . . ?
C72 O7 Mg2 125.31(11) . . ?
C69 O7 Mg2 118.47(10) . . ?
C6 C7 C8 121.83(19) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C73 O8 C76 109.2(9) . . ?
C76' O8 C73' 106(2) . . ?
C73 O8 Mg4 125.1(5) . . ?
C76 O8 Mg4 123.0(8) . . ?
C76' O8 Mg4 120(2) . . ?
C73' O8 Mg4 134.3(15) . . ?
C7 C8 C3 117.42(17) . . ?
C7 C8 C9 122.13(18) . . ?
C3 C8 C9 120.40(16) . . ?
C77' O9 C80' 105.6(4) . . ?
C80 O9 C77 97.6(4) . . ?
C80 O9 Mg3 141.9(4) . . ?
C77' O9 Mg3 127.1(3) . . ?
C80' O9 Mg3 117.6(3) . . ?
C77 O9 Mg3 119.6(2) . . ?
C8 C9 C10 116.64(16) . . ?
C8 C9 Mg1 100.20(12) . . ?
C10 C9 Mg1 99.27(11) . . ?
C8 C9 H9 115.0(12) . . ?
C10 C9 H9 113.9(12) . . ?
Mg1 C9 H9 109.3(12) . . ?
C84 O10 C81 108.16(17) . . ?
C84 O10 Mg3 126.13(13) . . ?
C81 O10 Mg3 122.36(12) . . ?
C15 C10 C11 117.64(17) . . ?
C15 C10 C9 120.21(16) . . ?
C11 C10 C9 122.15(17) . . ?
C12 C11 C10 121.37(18) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 120.55(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.06(19) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 121.48(18) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C10 119.74(16) . . ?
C14 C15 C2 121.07(16) . . ?
C10 C15 C2 119.13(16) . . ?
C1 C16 O2 117.03(16) . . ?
C1 C16 C17 124.23(16) . . ?
O2 C16 C17 118.65(14) . . ?
C1 C16 Mg2 74.24(10) . . ?
O2 C16 Mg2 45.97(7) . . ?
C17 C16 Mg2 153.68(11) . . ?
C30 C17 C18 109.73(15) . . ?
C30 C17 C16 112.71(15) . . ?
C18 C17 C16 113.55(16) . . ?
C30 C17 H17 108.4(11) . . ?
C18 C17 H17 106.6(11) . . ?
C16 C17 H17 105.4(11) . . ?
C19 C18 C23 119.94(17) . . ?
C19 C18 C17 121.28(18) . . ?
C23 C18 C17 118.77(17) . . ?
C18 C19 C20 121.7(2) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.8(2) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C22 117.22(19) . . ?
C18 C23 C24 119.42(17) . . ?
C22 C23 C24 123.35(19) . . ?
C23 C24 C25 115.52(19) . . ?
C23 C24 Mg4 102.11(14) . . ?
C25 C24 Mg4 97.44(13) . . ?
C23 C24 H24 116.0(14) . . ?
C25 C24 H24 114.5(14) . . ?
Mg4 C24 H24 108.4(14) . . ?
C26 C25 C30 117.16(19) . . ?
C26 C25 C24 122.88(19) . . ?
C30 C25 C24 119.96(17) . . ?
C26 C25 Mg4 118.14(16) . . ?
C30 C25 Mg4 100.34(13) . . ?
C24 C25 Mg4 51.72(12) . . ?
C27 C26 C25 121.7(2) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 118.7(2) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 121.5(2) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C25 120.06(18) . . ?
C29 C30 C17 121.88(18) . . ?
C25 C30 C17 118.06(17) . . ?
C45 C31 O3 119.33(17) . . ?
C45 C31 C32 126.21(17) . . ?
O3 C31 C32 114.40(15) . . ?
C45 C31 Mg3 107.75(14) . . ?
O3 C31 Mg3 41.78(8) . . ?
C32 C31 Mg3 110.07(12) . . ?
C45 C31 Mg2 120.10(13) . . ?
O3 C31 Mg2 41.85(8) . . ?
C32 C31 Mg2 101.10(11) . . ?
Mg3 C31 Mg2 83.40(5) . . ?
C33 C32 C37 119.75(19) . . ?
C33 C32 C31 119.19(19) . . ?
C37 C32 C31 120.95(17) . . ?
C34 C33 C32 121.7(2) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 118.9(2) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 120.8(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 121.9(2) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 117.0(2) . . ?
C36 C37 C38 121.1(2) . . ?
C32 C37 C38 121.81(18) . . ?
C37 C38 C39 115.7(2) . . ?
C37 C38 Mg4 110.74(13) . . ?
C39 C38 Mg4 105.18(14) . . ?
C37 C38 H38 110.3(14) . . ?
C39 C38 H38 110.2(14) . . ?
Mg4 C38 H38 104.0(14) . . ?
C44 C39 C40 117.4(2) . . ?
C44 C39 C38 120.76(18) . . ?
C40 C39 C38 121.8(2) . . ?
C41 C40 C39 122.2(3) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 119.1(2) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 121.2(3) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C39 119.8(2) . . ?
C43 C44 C45 118.9(2) . . ?
C39 C44 C45 121.24(19) . . ?
C31 C45 C44 128.24(19) . . ?
C31 C45 H45 117.1(12) . . ?
C44 C45 H45 114.4(12) . . ?
O4 C46 C60 120.03(15) . . ?
O4 C46 C47 115.26(16) . . ?
C60 C46 C47 124.68(16) . . ?
C48 C47 C52 119.98(17) . . ?
C48 C47 C46 119.14(17) . . ?
C52 C47 C46 120.79(17) . . ?
C49 C48 C47 121.1(2) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C48 119.3(2) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C51 C50 C49 120.16(19) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 122.4(2) . . ?
C50 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C51 C52 C47 116.90(19) . . ?
C51 C52 C53 121.14(18) . . ?
C47 C52 C53 121.89(16) . . ?
C52 C53 C54 113.93(16) . . ?
C52 C53 Mg3 104.53(13) . . ?
C54 C53 Mg3 104.54(12) . . ?
C52 C53 H53 107.4(12) . . ?
C54 C53 H53 109.2(12) . . ?
Mg3 C53 H53 117.3(12) . . ?
C55 C54 C59 117.91(19) . . ?
C55 C54 C53 122.77(18) . . ?
C59 C54 C53 119.27(17) . . ?
C56 C55 C54 121.67(19) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C55 C56 C57 120.3(2) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 118.9(2) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C57 C58 C59 121.65(19) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C58 C59 C54 119.54(18) . . ?
C58 C59 C60 119.48(17) . . ?
C54 C59 C60 120.91(18) . . ?
C46 C60 C59 127.91(16) . . ?
C46 C60 Mg3 80.49(11) . . ?
C59 C60 Mg3 91.39(11) . . ?
C46 C60 H60 116.0 . . ?
C59 C60 H60 116.0 . . ?
Mg3 C60 H60 99.2 . . ?
O5 C61 C62 105.70(15) . . ?
O5 C61 H61A 110.6 . . ?
C62 C61 H61A 110.6 . . ?
O5 C61 H61B 110.6 . . ?
C62 C61 H61B 110.6 . . ?
H61A C61 H61B 108.7 . . ?
C63 C62 C61 104.23(17) . . ?
C63 C62 H62A 110.9 . . ?
C61 C62 H62A 110.9 . . ?
C63 C62 H62B 110.9 . . ?
C61 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
C62 C63 C64 105.20(17) . . ?
C62 C63 H63A 110.7 . . ?
C64 C63 H63A 110.7 . . ?
C62 C63 H63B 110.7 . . ?
C64 C63 H63B 110.7 . . ?
H63A C63 H63B 108.8 . . ?
O5 C64 C63 106.62(16) . . ?
O5 C64 H64A 110.4 . . ?
C63 C64 H64A 110.4 . . ?
O5 C64 H64B 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
O6 C65 C66 105.93(18) . . ?
O6 C65 H65A 110.5 . . ?
C66 C65 H65A 110.5 . . ?
O6 C65 H65B 110.5 . . ?
C66 C65 H65B 110.5 . . ?
H65A C65 H65B 108.7 . . ?
C67 C66 C65 102.58(18) . . ?
C67 C66 H66A 111.3 . . ?
C65 C66 H66A 111.3 . . ?
C67 C66 H66B 111.3 . . ?
C65 C66 H66B 111.3 . . ?
H66A C66 H66B 109.2 . . ?
C66 C67 C68 102.44(19) . . ?
C66 C67 H67A 111.3 . . ?
C68 C67 H67A 111.3 . . ?
C66 C67 H67B 111.3 . . ?
C68 C67 H67B 111.3 . . ?
H67A C67 H67B 109.2 . . ?
O6 C68 C67 103.72(18) . . ?
O6 C68 H68A 111.0 . . ?
C67 C68 H68A 111.0 . . ?
O6 C68 H68B 111.0 . . ?
C67 C68 H68B 111.0 . . ?
H68A C68 H68B 109.0 . . ?
O7 C69 C70 105.15(15) . . ?
O7 C69 H69A 110.7 . . ?
C70 C69 H69A 110.7 . . ?
O7 C69 H69B 110.7 . . ?
C70 C69 H69B 110.7 . . ?
H69A C69 H69B 108.8 . . ?
C69 C70 C71 104.80(16) . . ?
C69 C70 H70A 110.8 . . ?
C71 C70 H70A 110.8 . . ?
C69 C70 H70B 110.8 . . ?
C71 C70 H70B 110.8 . . ?
H70A C70 H70B 108.9 . . ?
C72 C71 C70 104.23(16) . . ?
C72 C71 H71A 110.9 . . ?
C70 C71 H71A 110.9 . . ?
C72 C71 H71B 110.9 . . ?
C70 C71 H71B 110.9 . . ?
H71A C71 H71B 108.9 . . ?
O7 C72 C71 103.81(16) . . ?
O7 C72 H72A 111.0 . . ?
C71 C72 H72A 111.0 . . ?
O7 C72 H72B 111.0 . . ?
C71 C72 H72B 111.0 . . ?
H72A C72 H72B 109.0 . . ?
O8 C73 C74 103.5(11) . . ?
O8 C73 H73A 111.1 . . ?
C74 C73 H73A 111.1 . . ?
O8 C73 H73B 111.1 . . ?
C74 C73 H73B 111.1 . . ?
H73A C73 H73B 109.0 . . ?
C73 C74 C75 98.2(8) . . ?
C73 C74 H74A 112.1 . . ?
C75 C74 H74A 112.1 . . ?
C73 C74 H74B 112.1 . . ?
C75 C74 H74B 112.1 . . ?
H74A C74 H74B 109.8 . . ?
C76 C75 C74 91.7(9) . . ?
C76 C75 H75A 113.3 . . ?
C74 C75 H75A 113.3 . . ?
C76 C75 H75B 113.3 . . ?
C74 C75 H75B 113.3 . . ?
H75A C75 H75B 110.7 . . ?
O8 C76 C75 104.5(12) . . ?
O8 C76 H76A 110.8 . . ?
C75 C76 H76A 110.8 . . ?
O8 C76 H76B 110.8 . . ?
C75 C76 H76B 110.8 . . ?
H76A C76 H76B 108.9 . . ?
C78 C77 O9 107.0(5) . . ?
C78 C77 H77A 110.3 . . ?
O9 C77 H77A 110.3 . . ?
C78 C77 H77B 110.3 . . ?
O9 C77 H77B 110.3 . . ?
H77A C77 H77B 108.6 . . ?
C77 C78 C79 104.9(5) . . ?
C77 C78 H78A 110.8 . . ?
C79 C78 H78A 110.8 . . ?
C77 C78 H78B 110.8 . . ?
C79 C78 H78B 110.8 . . ?
H78A C78 H78B 108.8 . . ?
C80 C79 C78 105.1(6) . . ?
C80 C79 H79A 110.7 . . ?
C78 C79 H79A 110.7 . . ?
C80 C79 H79B 110.7 . . ?
C78 C79 H79B 110.7 . . ?
H79A C79 H79B 108.8 . . ?
O9 C80 C79 117.2(6) . . ?
O9 C80 H80A 108.0 . . ?
C79 C80 H80A 108.0 . . ?
O9 C80 H80B 108.0 . . ?
C79 C80 H80B 108.0 . . ?
H80A C80 H80B 107.3 . . ?
O10 C81 C82 106.23(19) . . ?
O10 C81 H81A 110.5 . . ?
C82 C81 H81A 110.5 . . ?
O10 C81 H81B 110.5 . . ?
C82 C81 H81B 110.5 . . ?
H81A C81 H81B 108.7 . . ?
C83 C82 C81 105.0(2) . . ?
C83 C82 H82A 110.8 . . ?
C81 C82 H82A 110.8 . . ?
C83 C82 H82B 110.8 . . ?
C81 C82 H82B 110.8 . . ?
H82A C82 H82B 108.8 . . ?
C84 C83 C82 103.6(2) . . ?
C84 C83 H83A 111.0 . . ?
C82 C83 H83A 111.0 . . ?
C84 C83 H83B 111.0 . . ?
C82 C83 H83B 111.0 . . ?
H83A C83 H83B 109.0 . . ?
O10 C84 C83 104.53(18) . . ?
O10 C84 H84A 110.8 . . ?
C83 C84 H84A 110.8 . . ?
O10 C84 H84B 110.8 . . ?
C83 C84 H84B 110.8 . . ?
H84A C84 H84B 108.9 . . ?
C74' C73' O8 106(3) . . ?
C74' C73' H73C 110.5 . . ?
O8 C73' H73C 110.5 . . ?
C74' C73' H73D 110.5 . . ?
O8 C73' H73D 110.5 . . ?
H73C C73' H73D 108.7 . . ?
C75' C74' C73' 102(2) . . ?
C75' C74' H74C 111.5 . . ?
C73' C74' H74C 111.5 . . ?
C75' C74' H74D 111.5 . . ?
C73' C74' H74D 111.5 . . ?
H74C C74' H74D 109.3 . . ?
C74' C75' C76' 113(2) . . ?
C74' C75' H75C 109.0 . . ?
C76' C75' H75C 109.0 . . ?
C74' C75' H75D 109.0 . . ?
C76' C75' H75D 109.0 . . ?
H75C C75' H75D 107.8 . . ?
O8 C76' C75' 101(3) . . ?
O8 C76' H76C 111.6 . . ?
C75' C76' H76C 111.6 . . ?
O8 C76' H76D 111.6 . . ?
C75' C76' H76D 111.6 . . ?
H76C C76' H76D 109.4 . . ?
O9 C77' C78' 109.2(5) . . ?
O9 C77' H77C 109.8 . . ?
C78' C77' H77C 109.8 . . ?
O9 C77' H77D 109.8 . . ?
C78' C77' H77D 109.8 . . ?
H77C C77' H77D 108.3 . . ?
C77' C78' C79' 106.6(4) . . ?
C77' C78' H78C 110.4 . . ?
C79' C78' H78C 110.4 . . ?
C77' C78' H78D 110.4 . . ?
C79' C78' H78D 110.4 . . ?
H78C C78' H78D 108.6 . . ?
C78' C79' C80' 102.5(5) . . ?
C78' C79' H79C 111.3 . . ?
C80' C79' H79C 111.3 . . ?
C78' C79' H79D 111.3 . . ?
C80' C79' H79D 111.3 . . ?
H79C C79' H79D 109.2 . . ?
C79' C80' O9 104.8(4) . . ?
C79' C80' H80C 110.8 . . ?
O9 C80' H80C 110.8 . . ?
C79' C80' H80D 110.8 . . ?
O9 C80' H80D 110.8 . . ?
H80C C80' H80D 108.9 . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.039




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cj1500
_database_code_depnum_ccdc_archive 'CCDC 2097139'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   33.1446(7)
_cell_length_b                   18.8553(3)
_cell_length_c                   23.5022(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.114(2)
_cell_angle_gamma                90
_cell_volume                     13878.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16784
_cell_measurement_theta_min      3.7120
_cell_measurement_theta_max      68.3950

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             5220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.680
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.63667
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            153548
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_av_R_equivalents  0.1360
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.669
_diffrn_reflns_theta_max         77.527
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28946
_reflns_number_gt                16999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²+3.9876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28946
_refine_ls_number_parameters     1379
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.1832
_refine_ls_wR_factor_gt          0.1620
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


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)'
_platon_squeeze_void_probe_radius 1.20
_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.).
;

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_
_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 . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.045




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cj1501
_database_code_depnum_ccdc_archive 'CCDC 2097137'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C145 H160 Mg4 N8 O4'
_chemical_formula_weight         2176.04

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.301(3)
_cell_length_b                   19.539(4)
_cell_length_c                   25.912(5)
_cell_angle_alpha                88.26(3)
_cell_angle_beta                 86.73(3)
_cell_angle_gamma                83.85(3)
_cell_volume                     6683(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24085
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_F_000             2332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9911
_exptl_absorpt_correction_T_max  0.9948
_exptl_absorpt_process_details   XDS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            157055
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.001
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             24085
_reflns_number_gt                18709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1602P)²+1.1222P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0050(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         24085
_refine_ls_number_parameters     1358
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2456
_refine_ls_wR_factor_gt          0.2350
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.012 0.001 -0.001 1657 182 '4(C7 H8)'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
 After refinement of the main molecule, the residual electron density was 
 partially modelled as a mixture of disordered solvent (4 x PhMe 0.5 occupancy
disordered over two sites in the ASU). However, the refinement of the disordered
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.).
One ordered molecule of toluene in the ASU was refined normally
;

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 0.60710(5) -0.02707(4) 0.52193(3) 0.0409(2) Uani 1 1 d . . . . .
Mg2 Mg 0.26236(6) 0.16629(4) 0.40523(3) 0.0461(2) Uani 1 1 d . . . . .
Mg3 Mg 0.60577(6) 0.48077(4) 1.02588(3) 0.0467(2) Uani 1 1 d . . . . .
Mg4 Mg 0.27955(6) 0.57428(5) 0.85457(3) 0.0498(2) Uani 1 1 d . . . . .
O1 O 0.54793(11) 0.03762(8) 0.46756(6) 0.0431(4) Uani 1 1 d . . . . .
O2 O 0.38437(11) 0.11855(8) 0.43020(6) 0.0428(4) Uani 1 1 d . . . . .
O3 O 0.54831(12) 0.53106(9) 0.96373(6) 0.0476(4) Uani 1 1 d . . . . .
O4 O 0.39720(12) 0.55460(10) 0.89435(6) 0.0499(4) Uani 1 1 d . . . . .
N1 N 0.68006(14) 0.02313(10) 0.57961(8) 0.0438(5) Uani 1 1 d . . . . .
N2 N 0.75724(14) -0.05710(10) 0.48759(7) 0.0424(4) Uani 1 1 d . . . . .
N3 N 0.25007(16) 0.26634(11) 0.43041(9) 0.0537(5) Uani 1 1 d . . . . .
N4 N 0.21492(15) 0.19551(12) 0.33283(9) 0.0554(6) Uani 1 1 d . . . . .
N6 N 0.70976(15) 0.39368(12) 1.00592(8) 0.0502(5) Uani 1 1 d . . . . .
N7 N 0.21883(15) 0.65938(12) 0.81403(8) 0.0535(5) Uani 1 1 d . . . . .
N8 N 0.29513(16) 0.51354(12) 0.78955(8) 0.0550(6) Uani 1 1 d . . . . .
N166 N 0.73717(15) 0.53436(11) 1.03765(8) 0.0488(5) Uani 1 1 d . . . . .
C1 C 0.63811(18) 0.08480(13) 0.60509(9) 0.0467(5) Uani 1 1 d . . . . .
C2 C 0.56481(18) 0.08191(14) 0.64600(10) 0.0500(6) Uani 1 1 d . . . . .
C02C C 0.7374(2) 0.34547(17) 0.91933(12) 0.0644(7) Uani 1 1 d . . . . .
C3 C 0.5261(2) 0.14279(16) 0.66965(12) 0.0617(7) Uani 1 1 d . . . . .
H3 H 0.477841 0.140800 0.697965 0.074 Uiso 1 1 calc R U . . .
C4 C 0.5553(2) 0.20606(17) 0.65351(13) 0.0687(8) Uani 1 1 d . . . . .
C5 C 0.6266(3) 0.20737(16) 0.61196(13) 0.0682(8) Uani 1 1 d . . . . .
H5 H 0.646435 0.250557 0.599824 0.082 Uiso 1 1 calc R U . . .
C6 C 0.6696(2) 0.14847(14) 0.58776(10) 0.0545(6) Uani 1 1 d . . . . .
C7 C 0.5255(2) 0.01550(15) 0.66248(12) 0.0609(7) Uani 1 1 d . . . . .
H7A H 0.477205 0.003800 0.637819 0.091 Uiso 1 1 calc R U . . .
H7B H 0.491505 0.020102 0.696949 0.091 Uiso 1 1 calc R U . . .
H7C H 0.581971 -0.021023 0.663494 0.091 Uiso 1 1 calc R U . . .
C8 C 0.5112(3) 0.2709(2) 0.6798(2) 0.0996(13) Uani 1 1 d . . . . .
H8A H 0.445935 0.263406 0.697360 0.149 Uiso 1 1 calc R U . . .
H8B H 0.501139 0.308308 0.653895 0.149 Uiso 1 1 calc R U . . .
H8C H 0.557641 0.283275 0.705113 0.149 Uiso 1 1 calc R U . . .
C9 C 0.7488(3) 0.15074(16) 0.54427(12) 0.0713(8) Uani 1 1 d . . . . .
H9A H 0.749619 0.198207 0.531032 0.107 Uiso 1 1 calc R U . . .
H9B H 0.733176 0.121325 0.516467 0.107 Uiso 1 1 calc R U . . .
H9C H 0.815329 0.134168 0.556918 0.107 Uiso 1 1 calc R U . . .
C10 C 0.76396(17) -0.00815(13) 0.59738(9) 0.0446(5) Uani 1 1 d . . . . .
C11 C 0.81996(16) -0.06718(13) 0.57384(9) 0.0449(5) Uani 1 1 d . . . . .
H11 H 0.855957 -0.099432 0.596056 0.054 Uiso 1 1 calc R U . . .
C12 C 0.82632(17) -0.08177(12) 0.51955(9) 0.0437(5) Uani 1 1 d . . . . .
C13 C 0.80923(18) 0.01722(14) 0.64414(9) 0.0500(6) Uani 1 1 d . . . . .
H13A H 0.840047 0.059614 0.634953 0.075 Uiso 1 1 calc R U . . .
H13B H 0.861132 -0.017956 0.656430 0.075 Uiso 1 1 calc R U . . .
H13C H 0.756038 0.026549 0.671532 0.075 Uiso 1 1 calc R U . . .
C14 C 0.91846(18) -0.12963(13) 0.50215(10) 0.0497(6) Uani 1 1 d . . . . .
H14A H 0.900536 -0.158807 0.474710 0.075 Uiso 1 1 calc R U . . .
H14B H 0.941901 -0.158656 0.531499 0.075 Uiso 1 1 calc R U . . .
H14C H 0.972525 -0.102366 0.488974 0.075 Uiso 1 1 calc R U . . .
C15 C 0.78211(17) -0.07034(12) 0.43377(9) 0.0432(5) Uani 1 1 d . . . . .
C16 C 0.71983(18) -0.10984(12) 0.40827(10) 0.0466(5) Uani 1 1 d . . . . .
C17 C 0.74915(19) -0.13025(14) 0.35794(10) 0.0519(6) Uani 1 1 d . . . . .
H17 H 0.707870 -0.157906 0.340580 0.062 Uiso 1 1 calc R U . . .
C18 C 0.8375(2) -0.11105(15) 0.33252(10) 0.0545(6) Uani 1 1 d . . . . .
C19 C 0.89277(19) -0.06734(14) 0.35717(10) 0.0504(6) Uani 1 1 d . . . . .
H19 H 0.951218 -0.052063 0.339570 0.061 Uiso 1 1 calc R U . . .
C20 C 0.86575(17) -0.04476(13) 0.40711(9) 0.0454(5) Uani 1 1 d . . . . .
C21 C 0.62408(19) -0.13047(14) 0.43475(11) 0.0510(6) Uani 1 1 d . . . . .
H21A H 0.573375 -0.090253 0.437039 0.077 Uiso 1 1 calc R U . . .
H21B H 0.637972 -0.148507 0.469612 0.077 Uiso 1 1 calc R U . . .
H21C H 0.598307 -0.166117 0.414892 0.077 Uiso 1 1 calc R U . . .
C22 C 0.8679(3) -0.13482(19) 0.27819(12) 0.0724(8) Uani 1 1 d . . . . .
H22A H 0.823695 -0.109215 0.253676 0.109 Uiso 1 1 calc R U . . .
H22B H 0.861440 -0.184152 0.276216 0.109 Uiso 1 1 calc R U . . .
H22C H 0.938346 -0.126481 0.269535 0.109 Uiso 1 1 calc R U . . .
C23 C 0.92498(17) 0.00734(13) 0.42992(9) 0.0463(5) Uani 1 1 d . . . . .
H23A H 0.992593 -0.014378 0.437459 0.069 Uiso 1 1 calc R U . . .
H23B H 0.889665 0.024498 0.461944 0.069 Uiso 1 1 calc R U . . .
H23C H 0.931215 0.045804 0.405187 0.069 Uiso 1 1 calc R U . . .
C24 C 0.56040(17) 0.09062(12) 0.43315(9) 0.0435(5) Uani 1 1 d . . . . .
C25 C 0.48170(17) 0.12921(12) 0.41541(9) 0.0450(5) Uani 1 1 d . . . . .
C26 C 0.50748(17) 0.18088(13) 0.37217(10) 0.0482(6) Uani 1 1 d . . . . .
H26 H 0.446340 0.209575 0.359767 0.058 Uiso 1 1 calc R U . . .
C27 C 0.56671(18) 0.14013(13) 0.32950(10) 0.0492(6) Uani 1 1 d . . . . .
C28 C 0.54851(18) 0.14236(14) 0.27770(10) 0.0539(7) Uani 1 1 d . . . . .
H28 H 0.493756 0.172321 0.265180 0.065 Uiso 1 1 calc R U . . .
C29 C 0.6105(2) 0.10060(16) 0.24366(11) 0.0589(7) Uani 1 1 d . . . . .
H29 H 0.596581 0.100786 0.208095 0.071 Uiso 1 1 calc R U . . .
C30 C 0.6921(2) 0.05900(16) 0.26164(11) 0.0590(7) Uani 1 1 d . . . . .
H30 H 0.734141 0.030481 0.238356 0.071 Uiso 1 1 calc R U . . .
C31 C 0.71331(18) 0.05847(15) 0.31382(10) 0.0551(7) Uani 1 1 d . . . . .
H31 H 0.770982 0.030916 0.325765 0.066 Uiso 1 1 calc R U . . .
C32 C 0.65033(17) 0.09804(13) 0.34792(10) 0.0483(6) Uani 1 1 d . . . . .
C33 C 0.66145(16) 0.10592(13) 0.40583(9) 0.0460(6) Uani 1 1 d . . . . .
H33 H 0.720812 0.076192 0.419105 0.055 Uiso 1 1 calc R U . . .
C34 C 0.67109(17) 0.18234(13) 0.41004(10) 0.0479(6) Uani 1 1 d . . . . .
C35 C 0.75306(18) 0.21305(14) 0.42445(10) 0.0535(6) Uani 1 1 d . . . . .
H35 H 0.811507 0.185766 0.435791 0.064 Uiso 1 1 calc R U . . .
C36 C 0.7496(2) 0.28441(15) 0.42228(11) 0.0580(7) Uani 1 1 d . . . . .
H36 H 0.806464 0.305713 0.431909 0.070 Uiso 1 1 calc R U . . .
C37 C 0.6655(2) 0.32457(15) 0.40648(11) 0.0589(7) Uani 1 1 d . . . . .
H37 H 0.663398 0.373318 0.406729 0.071 Uiso 1 1 calc R U . . .
C38 C 0.58294(19) 0.29410(14) 0.39001(10) 0.0536(6) Uani 1 1 d . . . . .
H38 H 0.525825 0.321671 0.377486 0.064 Uiso 1 1 calc R U . . .
C39 C 0.58574(18) 0.22397(14) 0.39222(10) 0.0489(6) Uani 1 1 d . . . . .
C40 C 0.2325(2) 0.28546(13) 0.48347(11) 0.0568(7) Uani 1 1 d . . . . .
C41 C 0.3141(2) 0.28567(14) 0.51606(11) 0.0591(7) Uani 1 1 d . . . . .
C42 C 0.2935(3) 0.30013(15) 0.56835(12) 0.0685(8) Uani 1 1 d . . . . .
H42 H 0.348275 0.300356 0.590305 0.082 Uiso 1 1 calc R U . . .
C43 C 0.1946(3) 0.31424(16) 0.58915(14) 0.0800(10) Uani 1 1 d . . . . .
C44 C 0.1163(3) 0.31497(16) 0.55584(14) 0.0747(9) Uani 1 1 d . . . . .
H44 H 0.048444 0.324332 0.569366 0.090 Uiso 1 1 calc R U . . .
C45 C 0.1336(2) 0.30253(14) 0.50369(12) 0.0630(7) Uani 1 1 d . . . . .
C46 C 0.4219(2) 0.27153(15) 0.49584(12) 0.0629(7) Uani 1 1 d . . . . .
H46A H 0.439597 0.309604 0.472770 0.094 Uiso 1 1 calc R U . . .
H46B H 0.430113 0.228629 0.476690 0.094 Uiso 1 1 calc R U . . .
H46C H 0.466558 0.267124 0.524834 0.094 Uiso 1 1 calc R U . . .
C47 C 0.1757(4) 0.3292(2) 0.64652(16) 0.1109(15) Uani 1 1 d . . . . .
H47A H 0.139002 0.375100 0.650535 0.166 Uiso 1 1 calc R U . . .
H47B H 0.240711 0.327394 0.662811 0.166 Uiso 1 1 calc R U . . .
H47C H 0.135415 0.294666 0.663071 0.166 Uiso 1 1 calc R U . . .
C48 C 0.0452(2) 0.31060(17) 0.46902(14) 0.0727(9) Uani 1 1 d . . . . .
H48A H -0.011291 0.288413 0.485647 0.109 Uiso 1 1 calc R U . . .
H48B H 0.065680 0.288950 0.435895 0.109 Uiso 1 1 calc R U . . .
H48C H 0.024050 0.359660 0.463050 0.109 Uiso 1 1 calc R U . . .
C49 C 0.2687(2) 0.31571(14) 0.39528(11) 0.0582(7) Uani 1 1 d . . . . .
C50 C 0.2724(2) 0.30739(15) 0.34153(11) 0.0601(7) Uani 1 1 d . . . . .
H50 H 0.304385 0.341364 0.321622 0.072 Uiso 1 1 calc R U . . .
C51 C 0.23627(19) 0.25687(15) 0.31307(11) 0.0593(8) Uani 1 1 d . . . . .
C52 C 0.2827(3) 0.38666(15) 0.41294(14) 0.0724(9) Uani 1 1 d . . . . .
H52A H 0.218497 0.408116 0.428446 0.109 Uiso 1 1 calc R U . . .
H52B H 0.304263 0.414816 0.383236 0.109 Uiso 1 1 calc R U . . .
H52C H 0.334403 0.383204 0.438627 0.109 Uiso 1 1 calc R U . . .
C53 C 0.2160(2) 0.27506(18) 0.25677(12) 0.0707(9) Uani 1 1 d . . . . .
H53A H 0.262160 0.245288 0.234215 0.106 Uiso 1 1 calc R U . . .
H53B H 0.226865 0.323288 0.249455 0.106 Uiso 1 1 calc R U . . .
H53C H 0.145821 0.268288 0.250421 0.106 Uiso 1 1 calc R U . . .
C54 C 0.15616(18) 0.15498(15) 0.30234(11) 0.0572(7) Uani 1 1 d . . . . .
C55 C 0.20136(19) 0.10962(17) 0.26552(11) 0.0603(8) Uani 1 1 d . . . . .
C56 C 0.1413(2) 0.07146(17) 0.23768(11) 0.0634(8) Uani 1 1 d . . . . .
H56 H 0.172602 0.041029 0.212202 0.076 Uiso 1 1 calc R U . . .
C57 C 0.0359(2) 0.07682(17) 0.24629(12) 0.0650(8) Uani 1 1 d . . . . .
C58 C -0.0068(2) 0.12214(16) 0.28374(12) 0.0622(8) Uani 1 1 d . . . . .
H58 H -0.078082 0.126071 0.290512 0.075 Uiso 1 1 calc R U . . .
C59 C 0.04989(18) 0.16170(16) 0.31151(11) 0.0587(7) Uani 1 1 d . . . . .
C60 C 0.3149(2) 0.10016(19) 0.25473(12) 0.0707(9) Uani 1 1 d . . . . .
H60A H 0.334159 0.133637 0.228021 0.106 Uiso 1 1 calc R U . . .
H60B H 0.335499 0.053406 0.242699 0.106 Uiso 1 1 calc R U . . .
H60C H 0.348697 0.107300 0.286473 0.106 Uiso 1 1 calc R U . . .
C61 C -0.0283(2) 0.0362(2) 0.21594(14) 0.0772(10) Uani 1 1 d . . . . .
H61A H 0.013973 0.011506 0.188827 0.116 Uiso 1 1 calc R U . . .
H61B H -0.081082 0.067490 0.200086 0.116 Uiso 1 1 calc R U . . .
H61C H -0.059935 0.003065 0.239021 0.116 Uiso 1 1 calc R U . . .
C62 C 0.0008(2) 0.21168(17) 0.34996(12) 0.0668(8) Uani 1 1 d . . . . .
H62A H 0.024574 0.198584 0.384360 0.100 Uiso 1 1 calc R U . . .
H62B H -0.072824 0.211345 0.350427 0.100 Uiso 1 1 calc R U . . .
H62C H 0.018536 0.257972 0.340395 0.100 Uiso 1 1 calc R U . . .
C63 C 0.73987(19) 0.60749(14) 1.03238(9) 0.0510(6) Uani 1 1 d . . . . .
C64 C 0.82145(19) 0.63645(15) 1.00666(10) 0.0546(7) Uani 1 1 d . . . . .
C65 C 0.8240(2) 0.70758(16) 1.00858(11) 0.0606(7) Uani 1 1 d . . . . .
H65 H 0.880700 0.727289 0.992748 0.073 Uiso 1 1 calc R U . . .
C66 C 0.7472(2) 0.75029(17) 1.03263(12) 0.0657(8) Uani 1 1 d . . . . .
C67 C 0.6643(2) 0.72073(16) 1.05432(11) 0.0610(7) Uani 1 1 d . . . . .
H67 H 0.609810 0.749662 1.070011 0.073 Uiso 1 1 calc R U . . .
C68 C 0.6577(2) 0.65002(15) 1.05398(10) 0.0538(6) Uani 1 1 d . . . . .
C69 C 0.9038(2) 0.59403(16) 0.97552(11) 0.0598(7) Uani 1 1 d . . . . .
H69A H 0.912984 0.615514 0.941142 0.090 Uiso 1 1 calc R U . . .
H69B H 0.884566 0.547435 0.972018 0.090 Uiso 1 1 calc R U . . .
H69C H 0.967353 0.591634 0.993200 0.090 Uiso 1 1 calc R U . . .
C70 C 0.7505(3) 0.82695(19) 1.03351(16) 0.0889(11) Uani 1 1 d . . . . .
H70A H 0.820906 0.837431 1.028848 0.133 Uiso 1 1 calc R U . . .
H70B H 0.721296 0.844302 1.066786 0.133 Uiso 1 1 calc R U . . .
H70C H 0.711395 0.849058 1.005489 0.133 Uiso 1 1 calc R U . . .
C71 C 0.5655(2) 0.61907(16) 1.07663(10) 0.0560(6) Uani 1 1 d . . . . .
H71A H 0.522470 0.653739 1.096662 0.084 Uiso 1 1 calc R U . . .
H71B H 0.586608 0.579707 1.099299 0.084 Uiso 1 1 calc R U . . .
H71C H 0.527459 0.603623 1.048657 0.084 Uiso 1 1 calc R U . . .
C72 C 0.80982(18) 0.50004(15) 1.06371(9) 0.0527(6) Uani 1 1 d . . . . .
C73 C 0.82375(18) 0.42746(14) 1.06871(10) 0.0523(6) Uani 1 1 d . . . . .
H73 H 0.857520 0.408336 1.097978 0.063 Uiso 1 1 calc R U . . .
C74 C 0.79101(18) 0.37972(14) 1.03308(10) 0.0527(6) Uani 1 1 d . . . . .
C75 C 0.8843(2) 0.53692(17) 1.09273(11) 0.0602(7) Uani 1 1 d . . . . .
H75A H 0.942343 0.545663 1.069342 0.090 Uiso 1 1 calc R U . . .
H75B H 0.907876 0.507970 1.122097 0.090 Uiso 1 1 calc R U . . .
H75C H 0.850525 0.580759 1.105338 0.090 Uiso 1 1 calc R U . . .
C76 C 0.85685(19) 0.31256(15) 1.02758(11) 0.0591(7) Uani 1 1 d . . . . .
H76A H 0.814194 0.274584 1.028709 0.089 Uiso 1 1 calc R U . . .
H76B H 0.902901 0.306572 1.055955 0.089 Uiso 1 1 calc R U . . .
H76C H 0.896363 0.312754 0.994485 0.089 Uiso 1 1 calc R U . . .
C77 C 0.69231(19) 0.34313(15) 0.96917(11) 0.0555(7) Uani 1 1 d . . . . .
C78 C 0.6286(2) 0.29190(16) 0.98326(12) 0.0600(7) Uani 1 1 d . . . . .
C79 C 0.6127(2) 0.24432(19) 0.94771(15) 0.0747(9) Uani 1 1 d . . . . .
H79 H 0.571608 0.208837 0.957844 0.090 Uiso 1 1 calc R U . . .
C80 C 0.6547(3) 0.2460(2) 0.89716(16) 0.0811(10) Uani 1 1 d . . . . .
C81 C 0.7160(3) 0.2978(2) 0.88393(13) 0.0776(9) Uani 1 1 d . . . . .
H81 H 0.744243 0.300646 0.849520 0.093 Uiso 1 1 calc R U . . .
C82 C 0.5744(2) 0.29183(19) 1.03583(13) 0.0725(9) Uani 1 1 d . . . . .
H82A H 0.513783 0.325085 1.035750 0.109 Uiso 1 1 calc R U . . .
H82B H 0.619505 0.304619 1.061714 0.109 Uiso 1 1 calc R U . . .
H82C H 0.554666 0.245725 1.044267 0.109 Uiso 1 1 calc R U . . .
C83 C 0.6341(4) 0.1939(3) 0.8580(2) 0.1123(15) Uani 1 1 d . . . . .
H83A H 0.658571 0.147509 0.870237 0.168 Uiso 1 1 calc R U . . .
H83B H 0.669223 0.203981 0.824772 0.168 Uiso 1 1 calc R U . . .
H83C H 0.561062 0.196555 0.853506 0.168 Uiso 1 1 calc R U . . .
C84 C 0.8086(3) 0.39870(18) 0.90483(13) 0.0769(9) Uani 1 1 d . . . . .
H84A H 0.776183 0.444387 0.914228 0.115 Uiso 1 1 calc R U . . .
H84B H 0.825004 0.397983 0.867491 0.115 Uiso 1 1 calc R U . . .
H84C H 0.870818 0.388375 0.923348 0.115 Uiso 1 1 calc R U . . .
C85 C 0.56676(18) 0.55905(13) 0.91573(9) 0.0472(6) Uani 1 1 d . . . . .
C86 C 0.49401(18) 0.56982(14) 0.88224(9) 0.0502(6) Uani 1 1 d . . . . .
C87 C 0.52360(18) 0.60910(15) 0.83259(10) 0.0526(6) Uani 1 1 d . . . . .
H87 H 0.468039 0.615958 0.807925 0.063 Uiso 1 1 calc R U . . .
C88 C 0.62041(19) 0.57189(14) 0.80904(10) 0.0515(6) Uani 1 1 d . . . . .
C89 C 0.6402(2) 0.55380(15) 0.75791(10) 0.0568(7) Uani 1 1 d . . . . .
H89 H 0.588033 0.561054 0.734143 0.068 Uiso 1 1 calc R U . . .
C90 C 0.7358(2) 0.52515(16) 0.74146(11) 0.0627(7) Uani 1 1 d . . . . .
H90 H 0.748942 0.511345 0.706675 0.075 Uiso 1 1 calc R U . . .
C91 C 0.8127(2) 0.51662(16) 0.77593(11) 0.0613(7) Uani 1 1 d . . . . .
H91 H 0.878700 0.497759 0.764470 0.074 Uiso 1 1 calc R U . . .
C92 C 0.79342(19) 0.53557(14) 0.82717(11) 0.0550(6) Uani 1 1 d . . . . .
H92 H 0.846441 0.530181 0.850493 0.066 Uiso 1 1 calc R U . . .
C93 C 0.69795(18) 0.56201(14) 0.84400(10) 0.0505(6) Uani 1 1 d . . . . .
C94 C 0.66403(18) 0.58982(14) 0.89719(9) 0.0483(6) Uani 1 1 d . . . . .
H94 H 0.718268 0.581986 0.922556 0.058 Uiso 1 1 calc R U . . .
C95 C 0.63392(18) 0.66627(14) 0.88536(10) 0.0509(6) Uani 1 1 d . . . . .
C96 C 0.67475(19) 0.72168(15) 0.90378(10) 0.0562(7) Uani 1 1 d . . . . .
H96 H 0.727661 0.714928 0.927124 0.067 Uiso 1 1 calc R U . . .
C97 C 0.6378(2) 0.78808(16) 0.88789(12) 0.0630(7) Uani 1 1 d . . . . .
H97 H 0.664353 0.826702 0.901337 0.076 Uiso 1 1 calc R U . . .
C98 C 0.5632(2) 0.79805(16) 0.85291(12) 0.0635(8) Uani 1 1 d . . . . .
H98 H 0.538138 0.843444 0.842538 0.076 Uiso 1 1 calc R U . . .
C99 C 0.52463(19) 0.74191(15) 0.83275(10) 0.0572(7) Uani 1 1 d . . . . .
H99 H 0.475562 0.748705 0.807332 0.069 Uiso 1 1 calc R U . . .
C100 C 0.55753(18) 0.67659(15) 0.84964(10) 0.0525(6) Uani 1 1 d . . . . .
C101 C 0.14250(18) 0.71066(15) 0.83533(10) 0.0534(7) Uani 1 1 d . . . . .
C102 C 0.16686(19) 0.77021(15) 0.85749(11) 0.0575(7) Uani 1 1 d . . . . .
C103 C 0.0892(2) 0.81683(16) 0.87826(11) 0.0610(7) Uani 1 1 d . . . . .
H103 H 0.106081 0.857480 0.893409 0.073 Uiso 1 1 calc R U . . .
C104 C -0.0119(2) 0.80547(16) 0.87740(12) 0.0626(8) Uani 1 1 d . . . . .
C105 C -0.0339(2) 0.74564(16) 0.85539(11) 0.0616(8) Uani 1 1 d . . . . .
H105 H -0.102656 0.736687 0.855000 0.074 Uiso 1 1 calc R U . . .
C106 C 0.04017(19) 0.69841(15) 0.83396(10) 0.0570(7) Uani 1 1 d . . . . .
C107 C 0.2747(2) 0.78564(17) 0.85951(13) 0.0669(8) Uani 1 1 d . . . . .
H10A H 0.319375 0.742378 0.860558 0.100 Uiso 1 1 calc R U . . .
H10B H 0.282040 0.811696 0.890560 0.100 Uiso 1 1 calc R U . . .
H10C H 0.293232 0.812901 0.828727 0.100 Uiso 1 1 calc R U . . .
C108 C -0.0942(2) 0.85757(19) 0.89946(14) 0.0759(9) Uani 1 1 d . . . . .
H10D H -0.122204 0.887180 0.871432 0.114 Uiso 1 1 calc R U . . .
H10E H -0.065651 0.885821 0.924392 0.114 Uiso 1 1 calc R U . . .
H10F H -0.148024 0.833477 0.916865 0.114 Uiso 1 1 calc R U . . .
C109 C 0.0122(2) 0.63519(17) 0.80927(12) 0.0648(8) Uani 1 1 d . . . . .
H10G H -0.061609 0.635392 0.811263 0.097 Uiso 1 1 calc R U . . .
H10H H 0.042811 0.594123 0.827449 0.097 Uiso 1 1 calc R U . . .
H10I H 0.037187 0.634730 0.772945 0.097 Uiso 1 1 calc R U . . .
C110 C 0.24867(19) 0.66756(16) 0.76394(11) 0.0577(7) Uani 1 1 d . . . . .
C111 C 0.3018(2) 0.61570(16) 0.73453(10) 0.0595(7) Uani 1 1 d . . . . .
H111 H 0.334928 0.631020 0.703525 0.071 Uiso 1 1 calc R U . . .
C112 C 0.3138(2) 0.54414(16) 0.74377(10) 0.0588(7) Uani 1 1 d . . . . .
C113 C 0.2191(2) 0.73571(17) 0.73577(12) 0.0678(8) Uani 1 1 d . . . . .
H11A H 0.145331 0.746549 0.738900 0.102 Uiso 1 1 calc R U . . .
H11B H 0.241327 0.732049 0.699161 0.102 Uiso 1 1 calc R U . . .
H11C H 0.251454 0.772368 0.751145 0.102 Uiso 1 1 calc R U . . .
C114 C 0.3447(3) 0.50150(18) 0.69720(11) 0.0708(8) Uani 1 1 d . . . . .
H11D H 0.393901 0.462891 0.706726 0.106 Uiso 1 1 calc R U . . .
H11E H 0.375334 0.530011 0.670150 0.106 Uiso 1 1 calc R U . . .
H11F H 0.284904 0.483738 0.684287 0.106 Uiso 1 1 calc R U . . .
C115 C 0.2990(2) 0.43952(15) 0.79098(10) 0.0550(6) Uani 1 1 d . . . . .
C116 C 0.3901(2) 0.39893(15) 0.79900(10) 0.0552(6) Uani 1 1 d . . . . .
C117 C 0.3892(2) 0.32794(16) 0.80430(11) 0.0602(7) Uani 1 1 d . . . . .
H117 H 0.450715 0.300228 0.810460 0.072 Uiso 1 1 calc R U . . .
C118 C 0.3008(2) 0.29609(17) 0.80084(11) 0.0643(7) Uani 1 1 d . . . . .
C119 C 0.2132(2) 0.33725(18) 0.79015(12) 0.0681(8) Uani 1 1 d . . . . .
H119 H 0.152943 0.316209 0.786441 0.082 Uiso 1 1 calc R U . . .
C120 C 0.2100(2) 0.40836(17) 0.78460(11) 0.0618(7) Uani 1 1 d . . . . .
C121 C 0.4889(2) 0.42960(16) 0.80030(11) 0.0601(7) Uani 1 1 d . . . . .
H12A H 0.540330 0.395236 0.814087 0.090 Uiso 1 1 calc R U . . .
H12B H 0.480034 0.469783 0.822477 0.090 Uiso 1 1 calc R U . . .
H12C H 0.510838 0.443747 0.765202 0.090 Uiso 1 1 calc R U . . .
C122 C 0.3047(3) 0.21901(19) 0.80789(16) 0.0850(10) Uani 1 1 d . . . . .
H12D H 0.238411 0.206810 0.821361 0.128 Uiso 1 1 calc R U . . .
H12E H 0.356093 0.202870 0.832361 0.128 Uiso 1 1 calc R U . . .
H12F H 0.322066 0.197229 0.774524 0.128 Uiso 1 1 calc R U . . .
C123 C 0.1130(2) 0.45055(19) 0.76985(13) 0.0712(9) Uani 1 1 d . . . . .
H12G H 0.108234 0.450350 0.732256 0.107 Uiso 1 1 calc R U . . .
H12H H 0.113417 0.498005 0.780985 0.107 Uiso 1 1 calc R U . . .
H12I H 0.054809 0.430570 0.786773 0.107 Uiso 1 1 calc R U . . .
C124 C 0.1079(3) 0.50978(18) 0.5746(2) 0.0917(13) Uani 1 1 d . . . . .
C125 C 0.1351(3) 0.5547(2) 0.6099(3) 0.1056(17) Uani 1 1 d . . . . .
H125 H 0.201290 0.569032 0.606846 0.127 Uiso 1 1 calc R U . . .
C126 C 0.0690(5) 0.5796(2) 0.6498(2) 0.1109(17) Uani 1 1 d . . . . .
H126 H 0.088433 0.612475 0.672512 0.133 Uiso 1 1 calc R U . . .
C127 C -0.0219(4) 0.5573(2) 0.65597(18) 0.0971(12) Uani 1 1 d . . . . .
H127 H -0.066468 0.573365 0.683996 0.117 Uiso 1 1 calc R U . . .
C128 C -0.0515(3) 0.51268(19) 0.6234(2) 0.0893(12) Uani 1 1 d . . . . .
H128 H -0.116665 0.497102 0.628374 0.107 Uiso 1 1 calc R U . . .
C129 C 0.0142(3) 0.48880(17) 0.58185(19) 0.0895(12) Uani 1 1 d . . . . .
H129 H -0.007495 0.457512 0.558509 0.107 Uiso 1 1 calc R U . . .
C130 C 0.1781(5) 0.4846(3) 0.5294(3) 0.149(2) Uani 1 1 d . U . . .
H13D H 0.248473 0.487666 0.537665 0.223 Uiso 1 1 calc R U . . .
H13E H 0.162464 0.513253 0.498621 0.223 Uiso 1 1 calc R U . . .
H13F H 0.168833 0.436649 0.522768 0.223 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.0018(17) . ?
Mg1 O1 2.0959(17) 2_656 ?
Mg1 O2 2.1413(17) 2_656 ?
Mg1 N1 2.144(2) . ?
Mg1 N2 2.168(2) . ?
Mg1 C24 2.841(2) 2_656 ?
Mg1 C25 2.847(2) 2_656 ?
Mg1 Mg1 3.1903(16) 2_656 ?
Mg1 Mg2 3.6094(15) 2_656 ?
Mg2 O2 1.9187(17) . ?
Mg2 N4 2.058(2) . ?
Mg2 N3 2.067(3) . ?
Mg2 C11 2.359(2) 2_656 ?
Mg2 C12 2.807(2) 2_656 ?
Mg3 O3 2.0068(17) . ?
Mg3 O3 2.0882(18) 2_667 ?
Mg3 N6 2.131(3) . ?
Mg3 O4 2.1592(18) 2_667 ?
Mg3 N166 2.172(2) . ?
Mg3 C85 2.842(3) 2_667 ?
Mg3 C86 2.861(3) 2_667 ?
Mg3 Mg3 3.1934(17) 2_667 ?
Mg3 Mg4 3.6146(14) 2_667 ?
Mg4 O4 1.9209(18) . ?
Mg4 N7 2.055(2) . ?
Mg4 N8 2.078(3) . ?
Mg4 C73 2.353(3) 2_667 ?
Mg4 C72 2.811(3) 2_667 ?
O1 C24 1.363(3) . ?
O2 C25 1.365(3) . ?
O3 C85 1.363(3) . ?
O4 C86 1.369(3) . ?
N1 C10 1.314(3) . ?
N1 C1 1.436(3) . ?
N2 C12 1.315(3) . ?
N2 C15 1.439(3) . ?
N3 C49 1.339(3) . ?
N3 C40 1.435(4) . ?
N4 C51 1.341(3) . ?
N4 C54 1.450(4) . ?
N6 C74 1.323(3) . ?
N6 C77 1.438(4) . ?
N7 C110 1.346(3) . ?
N7 C101 1.446(4) . ?
N8 C112 1.335(3) . ?
N8 C115 1.441(4) . ?
N166 C72 1.322(3) . ?
N166 C63 1.435(3) . ?
C1 C2 1.403(4) . ?
C1 C6 1.408(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.492(4) . ?
C02C C81 1.389(5) . ?
C02C C77 1.394(4) . ?
C02C C84 1.505(5) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(5) . ?
C4 C8 1.503(5) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.501(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.437(4) . ?
C10 C13 1.503(4) . ?
C11 C12 1.440(4) . ?
C11 H11 0.9500 . ?
C12 C14 1.515(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.396(4) . ?
C15 C20 1.405(3) . ?
C16 C17 1.397(4) . ?
C16 C21 1.500(3) . ?
C17 C18 1.396(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(4) . ?
C18 C22 1.515(4) . ?
C19 C20 1.395(4) . ?
C19 H19 0.9500 . ?
C20 C23 1.506(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.319(3) . ?
C24 C33 1.537(3) . ?
C25 C26 1.534(3) . ?
C26 C27 1.515(4) . ?
C26 C39 1.529(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.376(4) . ?
C27 C32 1.408(3) . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.530(4) . ?
C33 C34 1.520(4) . ?
C33 H33 1.0000 . ?
C34 C35 1.374(4) . ?
C34 C39 1.415(3) . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.366(4) . ?
C38 H38 0.9500 . ?
C40 C45 1.398(4) . ?
C40 C41 1.414(4) . ?
C41 C42 1.398(4) . ?
C41 C46 1.498(4) . ?
C42 C43 1.396(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(6) . ?
C43 C47 1.525(5) . ?
C44 C45 1.382(5) . ?
C44 H44 0.9500 . ?
C45 C48 1.512(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.405(4) . ?
C49 C52 1.507(5) . ?
C50 C51 1.391(5) . ?
C50 H50 0.9500 . ?
C51 C53 1.523(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.389(5) . ?
C54 C59 1.413(4) . ?
C55 C56 1.393(4) . ?
C55 C60 1.513(4) . ?
C56 C57 1.399(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.389(5) . ?
C57 C61 1.496(5) . ?
C58 C59 1.380(4) . ?
C58 H58 0.9500 . ?
C59 C62 1.490(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.400(4) . ?
C63 C64 1.403(3) . ?
C64 C65 1.396(4) . ?
C64 C69 1.511(4) . ?
C65 C66 1.380(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.383(4) . ?
C66 C70 1.504(5) . ?
C67 C68 1.394(4) . ?
C67 H67 0.9500 . ?
C68 C71 1.507(4) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.413(4) . ?
C72 C75 1.529(4) . ?
C73 C74 1.448(4) . ?
C73 H73 0.9500 . ?
C74 C76 1.503(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.407(4) . ?
C78 C79 1.369(5) . ?
C78 C82 1.504(4) . ?
C79 C80 1.395(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.389(5) . ?
C80 C83 1.515(6) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.332(3) . ?
C85 C94 1.531(3) . ?
C86 C87 1.532(3) . ?
C87 C88 1.515(4) . ?
C87 C100 1.524(4) . ?
C87 H87 1.0000 . ?
C88 C89 1.385(4) . ?
C88 C93 1.405(3) . ?
C89 C90 1.384(4) . ?
C89 H89 0.9500 . ?
C90 C91 1.389(4) . ?
C90 H90 0.9500 . ?
C91 C92 1.392(4) . ?
C91 H91 0.9500 . ?
C92 C93 1.371(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.523(4) . ?
C94 C95 1.531(4) . ?
C94 H94 1.0000 . ?
C95 C96 1.372(4) . ?
C95 C100 1.408(3) . ?
C96 C97 1.396(4) . ?
C96 H96 0.9500 . ?
C97 C98 1.376(4) . ?
C97 H97 0.9500 . ?
C98 C99 1.388(4) . ?
C98 H98 0.9500 . ?
C99 C100 1.371(4) . ?
C99 H99 0.9500 . ?
C101 C102 1.390(4) . ?
C101 C106 1.410(4) . ?
C102 C103 1.397(4) . ?
C102 C107 1.502(4) . ?
C103 C104 1.387(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.382(5) . ?
C104 C108 1.512(5) . ?
C105 C106 1.380(4) . ?
C105 H105 0.9500 . ?
C106 C109 1.499(4) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 C111 1.392(4) . ?
C110 C113 1.524(4) . ?
C111 C112 1.405(4) . ?
C111 H111 0.9500 . ?
C112 C114 1.500(5) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C115 C116 1.398(4) . ?
C115 C120 1.407(4) . ?
C116 C117 1.391(4) . ?
C116 C121 1.504(4) . ?
C117 C118 1.397(4) . ?
C117 H117 0.9500 . ?
C118 C119 1.379(5) . ?
C118 C122 1.507(5) . ?
C119 C120 1.389(4) . ?
C119 H119 0.9500 . ?
C120 C123 1.516(4) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 C129 1.355(6) . ?
C124 C125 1.377(7) . ?
C124 C130 1.515(7) . ?
C125 C126 1.382(7) . ?
C125 H125 0.9500 . ?
C126 C127 1.328(7) . ?
C126 H126 0.9500 . ?
C127 C128 1.335(6) . ?
C127 H127 0.9500 . ?
C128 C129 1.406(6) . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C130 H13F 0.9800 . ?

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 O1 77.77(7) . 2_656 ?
O1 Mg1 O2 154.57(7) . 2_656 ?
O1 Mg1 O2 81.05(7) 2_656 2_656 ?
O1 Mg1 N1 113.49(8) . . ?
O1 Mg1 N1 119.26(8) 2_656 . ?
O2 Mg1 N1 89.11(7) 2_656 . ?
O1 Mg1 N2 101.55(7) . . ?
O1 Mg1 N2 152.13(9) 2_656 . ?
O2 Mg1 N2 90.69(7) 2_656 . ?
N1 Mg1 N2 86.92(8) . . ?
O1 Mg1 C24 104.55(7) . 2_656 ?
O1 Mg1 C24 27.06(6) 2_656 2_656 ?
O2 Mg1 C24 54.15(6) 2_656 2_656 ?
N1 Mg1 C24 110.68(8) . 2_656 ?
N2 Mg1 C24 138.64(8) . 2_656 ?
O1 Mg1 C25 130.52(7) . 2_656 ?
O1 Mg1 C25 53.84(6) 2_656 2_656 ?
O2 Mg1 C25 27.37(6) 2_656 2_656 ?
N1 Mg1 C25 100.02(8) . 2_656 ?
N2 Mg1 C25 116.10(8) . 2_656 ?
C24 Mg1 C25 26.82(7) 2_656 2_656 ?
O1 Mg1 Mg1 39.94(5) . 2_656 ?
O1 Mg1 Mg1 37.82(4) 2_656 2_656 ?
O2 Mg1 Mg1 117.67(6) 2_656 2_656 ?
N1 Mg1 Mg1 124.84(7) . 2_656 ?
N2 Mg1 Mg1 134.95(7) . 2_656 ?
C24 Mg1 Mg1 64.70(5) 2_656 2_656 ?
C25 Mg1 Mg1 91.15(6) 2_656 2_656 ?
O1 Mg1 Mg2 166.83(6) . 2_656 ?
O1 Mg1 Mg2 106.68(5) 2_656 2_656 ?
O2 Mg1 Mg2 25.67(4) 2_656 2_656 ?
N1 Mg1 Mg2 75.61(6) . 2_656 ?
N2 Mg1 Mg2 68.57(6) . 2_656 ?
C24 Mg1 Mg2 79.70(5) 2_656 2_656 ?
C25 Mg1 Mg2 52.88(5) 2_656 2_656 ?
Mg1 Mg1 Mg2 143.09(4) 2_656 2_656 ?
O2 Mg2 N4 133.95(9) . . ?
O2 Mg2 N3 108.16(9) . . ?
N4 Mg2 N3 93.41(10) . . ?
O2 Mg2 C11 88.61(8) . 2_656 ?
N4 Mg2 C11 103.71(9) . 2_656 ?
N3 Mg2 C11 135.89(9) . 2_656 ?
O2 Mg2 C12 81.81(7) . 2_656 ?
N4 Mg2 C12 128.96(8) . 2_656 ?
N3 Mg2 C12 109.76(9) . 2_656 ?
C11 Mg2 C12 30.84(8) 2_656 2_656 ?
O2 Mg2 Mg1 28.91(5) . 2_656 ?
N4 Mg2 Mg1 143.42(8) . 2_656 ?
N3 Mg2 Mg1 121.10(7) . 2_656 ?
C11 Mg2 Mg1 60.99(6) 2_656 2_656 ?
C12 Mg2 Mg1 53.89(5) 2_656 2_656 ?
O3 Mg3 O3 77.53(7) . 2_667 ?
O3 Mg3 N6 112.66(9) . . ?
O3 Mg3 N6 119.18(9) 2_667 . ?
O3 Mg3 O4 154.68(8) . 2_667 ?
O3 Mg3 O4 81.23(7) 2_667 2_667 ?
N6 Mg3 O4 89.69(8) . 2_667 ?
O3 Mg3 N166 102.13(8) . . ?
O3 Mg3 N166 152.35(10) 2_667 . ?
N6 Mg3 N166 86.85(9) . . ?
O4 Mg3 N166 90.39(8) 2_667 . ?
O3 Mg3 C85 104.18(7) . 2_667 ?
O3 Mg3 C85 26.97(6) 2_667 2_667 ?
N6 Mg3 C85 111.38(8) . 2_667 ?
O4 Mg3 C85 54.37(7) 2_667 2_667 ?
N166 Mg3 C85 138.41(8) . 2_667 ?
O3 Mg3 C86 130.29(7) . 2_667 ?
O3 Mg3 C86 53.95(7) 2_667 2_667 ?
N6 Mg3 C86 101.07(9) . 2_667 ?
O4 Mg3 C86 27.37(7) 2_667 2_667 ?
N166 Mg3 C86 115.57(8) . 2_667 ?
C85 Mg3 C86 27.02(7) 2_667 2_667 ?
O3 Mg3 Mg3 39.68(5) . 2_667 ?
O3 Mg3 Mg3 37.85(4) 2_667 2_667 ?
N6 Mg3 Mg3 124.12(8) . 2_667 ?
O4 Mg3 Mg3 117.92(6) 2_667 2_667 ?
N166 Mg3 Mg3 135.34(7) . 2_667 ?
C85 Mg3 Mg3 64.60(5) 2_667 2_667 ?
C86 Mg3 Mg3 91.23(6) 2_667 2_667 ?
O3 Mg3 Mg4 167.94(7) . 2_667 ?
O3 Mg3 Mg4 107.06(5) 2_667 2_667 ?
N6 Mg3 Mg4 75.29(6) . 2_667 ?
O4 Mg3 Mg4 25.93(4) 2_667 2_667 ?
N166 Mg3 Mg4 68.50(6) . 2_667 ?
C85 Mg3 Mg4 80.11(5) 2_667 2_667 ?
C86 Mg3 Mg4 53.11(5) 2_667 2_667 ?
Mg3 Mg3 Mg4 143.74(4) 2_667 2_667 ?
O4 Mg4 N7 134.17(9) . . ?
O4 Mg4 N8 109.30(10) . . ?
N7 Mg4 N8 92.86(10) . . ?
O4 Mg4 C73 89.55(8) . 2_667 ?
N7 Mg4 C73 104.18(10) . 2_667 ?
N8 Mg4 C73 132.99(10) . 2_667 ?
O4 Mg4 C72 82.18(7) . 2_667 ?
N7 Mg4 C72 129.03(9) . 2_667 ?
N8 Mg4 C72 108.30(9) . 2_667 ?
C73 Mg4 C72 30.13(9) 2_667 2_667 ?
O4 Mg4 Mg3 29.44(5) . 2_667 ?
N7 Mg4 Mg3 143.26(8) . 2_667 ?
N8 Mg4 Mg3 122.28(7) . 2_667 ?
C73 Mg4 Mg3 61.07(6) 2_667 2_667 ?
C72 Mg4 Mg3 53.97(5) 2_667 2_667 ?
C24 O1 Mg1 148.14(14) . . ?
C24 O1 Mg1 108.56(13) . 2_656 ?
Mg1 O1 Mg1 102.23(7) . 2_656 ?
C25 O2 Mg2 127.47(13) . . ?
C25 O2 Mg1 106.47(12) . 2_656 ?
Mg2 O2 Mg1 125.41(8) . 2_656 ?
C85 O3 Mg3 147.27(15) . . ?
C85 O3 Mg3 109.03(13) . 2_667 ?
Mg3 O3 Mg3 102.47(7) . 2_667 ?
C86 O4 Mg4 128.43(14) . . ?
C86 O4 Mg3 106.17(13) . 2_667 ?
Mg4 O4 Mg3 124.62(9) . 2_667 ?
C10 N1 C1 116.5(2) . . ?
C10 N1 Mg1 118.22(18) . . ?
C1 N1 Mg1 124.80(15) . . ?
C12 N2 C15 115.4(2) . . ?
C12 N2 Mg1 116.35(16) . . ?
C15 N2 Mg1 125.97(14) . . ?
C49 N3 C40 118.0(2) . . ?
C49 N3 Mg2 117.3(2) . . ?
C40 N3 Mg2 124.44(15) . . ?
C51 N4 C54 117.5(2) . . ?
C51 N4 Mg2 118.4(2) . . ?
C54 N4 Mg2 124.08(15) . . ?
C74 N6 C77 116.2(2) . . ?
C74 N6 Mg3 118.6(2) . . ?
C77 N6 Mg3 124.69(16) . . ?
C110 N7 C101 117.0(2) . . ?
C110 N7 Mg4 118.8(2) . . ?
C101 N7 Mg4 124.20(15) . . ?
C112 N8 C115 117.3(3) . . ?
C112 N8 Mg4 117.9(2) . . ?
C115 N8 Mg4 124.44(16) . . ?
C72 N166 C63 116.4(2) . . ?
C72 N166 Mg3 116.36(17) . . ?
C63 N166 Mg3 124.93(15) . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 N1 120.4(2) . . ?
C6 C1 N1 119.2(2) . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 C7 120.3(2) . . ?
C1 C2 C7 121.0(2) . . ?
C81 C02C C77 118.9(3) . . ?
C81 C02C C84 121.2(3) . . ?
C77 C02C C84 120.0(3) . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C8 120.9(3) . . ?
C5 C4 C8 121.6(3) . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 118.4(3) . . ?
C5 C6 C9 121.9(3) . . ?
C1 C6 C9 119.7(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 123.6(2) . . ?
N1 C10 C13 121.2(2) . . ?
C11 C10 C13 115.2(2) . . ?
C10 C11 C12 125.8(2) . . ?
C10 C11 Mg2 109.76(15) . 2_656 ?
C12 C11 Mg2 92.01(15) . 2_656 ?
C10 C11 H11 117.1 . . ?
C12 C11 H11 117.1 . . ?
Mg2 C11 H11 65.8 2_656 . ?
N2 C12 C11 123.3(2) . . ?
N2 C12 C14 122.3(2) . . ?
C11 C12 C14 114.4(2) . . ?
N2 C12 Mg2 108.99(14) . 2_656 ?
C11 C12 Mg2 57.15(12) . 2_656 ?
C14 C12 Mg2 100.09(14) . 2_656 ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 120.3(2) . . ?
C16 C15 N2 117.7(2) . . ?
C20 C15 N2 122.0(2) . . ?
C15 C16 C17 118.6(2) . . ?
C15 C16 C21 120.5(2) . . ?
C17 C16 C21 120.9(2) . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 118.1(2) . . ?
C19 C18 C22 121.4(3) . . ?
C17 C18 C22 120.4(3) . . ?
C18 C19 C20 122.2(2) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C15 118.4(2) . . ?
C19 C20 C23 119.1(2) . . ?
C15 C20 C23 122.4(2) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 O1 121.1(2) . . ?
C25 C24 C33 113.07(19) . . ?
O1 C24 C33 125.37(19) . . ?
C25 C24 Mg1 76.84(14) . 2_656 ?
O1 C24 Mg1 44.38(10) . 2_656 ?
C33 C24 Mg1 165.34(17) . 2_656 ?
C24 C25 O2 122.36(19) . . ?
C24 C25 C26 114.8(2) . . ?
O2 C25 C26 122.40(19) . . ?
C24 C25 Mg1 76.34(14) . 2_656 ?
O2 C25 Mg1 46.17(9) . 2_656 ?
C26 C25 Mg1 164.82(17) . 2_656 ?
C27 C26 C39 103.11(19) . . ?
C27 C26 C25 107.1(2) . . ?
C39 C26 C25 107.3(2) . . ?
C27 C26 H26 112.9 . . ?
C39 C26 H26 112.9 . . ?
C25 C26 H26 112.9 . . ?
C28 C27 C32 120.3(3) . . ?
C28 C27 C26 127.5(2) . . ?
C32 C27 C26 112.2(2) . . ?
C27 C28 C29 119.9(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C27 119.6(2) . . ?
C31 C32 C33 127.9(2) . . ?
C27 C32 C33 112.5(2) . . ?
C34 C33 C32 102.89(18) . . ?
C34 C33 C24 108.3(2) . . ?
C32 C33 C24 106.59(19) . . ?
C34 C33 H33 112.8 . . ?
C32 C33 H33 112.8 . . ?
C24 C33 H33 112.8 . . ?
C35 C34 C39 119.3(2) . . ?
C35 C34 C33 128.1(2) . . ?
C39 C34 C33 112.4(2) . . ?
C34 C35 C36 119.3(2) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 121.1(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 120.3(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 118.9(2) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C34 121.1(2) . . ?
C38 C39 C26 126.8(2) . . ?
C34 C39 C26 111.9(2) . . ?
C45 C40 C41 119.4(3) . . ?
C45 C40 N3 119.9(3) . . ?
C41 C40 N3 120.7(2) . . ?
C42 C41 C40 119.0(3) . . ?
C42 C41 C46 119.4(3) . . ?
C40 C41 C46 121.7(3) . . ?
C43 C42 C41 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 117.7(3) . . ?
C44 C43 C47 122.4(4) . . ?
C42 C43 C47 119.9(4) . . ?
C45 C44 C43 122.3(3) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C40 119.8(3) . . ?
C44 C45 C48 119.2(3) . . ?
C40 C45 C48 121.0(3) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C49 C50 124.5(3) . . ?
N3 C49 C52 119.5(3) . . ?
C50 C49 C52 115.9(2) . . ?
C51 C50 C49 129.7(2) . . ?
C51 C50 H50 115.1 . . ?
C49 C50 H50 115.1 . . ?
N4 C51 C50 124.0(2) . . ?
N4 C51 C53 119.2(3) . . ?
C50 C51 C53 116.7(2) . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 119.8(3) . . ?
C55 C54 N4 122.0(2) . . ?
C59 C54 N4 118.1(3) . . ?
C54 C55 C56 119.6(2) . . ?
C54 C55 C60 121.7(3) . . ?
C56 C55 C60 118.7(3) . . ?
C55 C56 C57 121.7(3) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C58 C57 C56 117.3(3) . . ?
C58 C57 C61 121.3(3) . . ?
C56 C57 C61 121.5(3) . . ?
C59 C58 C57 122.8(3) . . ?
C59 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
C58 C59 C54 118.8(3) . . ?
C58 C59 C62 121.2(2) . . ?
C54 C59 C62 120.0(3) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 120.2(3) . . ?
C68 C63 N166 117.8(2) . . ?
C64 C63 N166 121.9(3) . . ?
C65 C64 C63 118.3(3) . . ?
C65 C64 C69 119.2(2) . . ?
C63 C64 C69 122.5(3) . . ?
C66 C65 C64 122.4(3) . . ?
C66 C65 H65 118.8 . . ?
C64 C65 H65 118.8 . . ?
C65 C66 C67 117.8(3) . . ?
C65 C66 C70 121.7(3) . . ?
C67 C66 C70 120.5(3) . . ?
C66 C67 C68 122.4(3) . . ?
C66 C67 H67 118.8 . . ?
C68 C67 H67 118.8 . . ?
C67 C68 C63 118.4(2) . . ?
C67 C68 C71 121.5(3) . . ?
C63 C68 C71 120.0(3) . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N166 C72 C73 123.8(2) . . ?
N166 C72 C75 121.8(3) . . ?
C73 C72 C75 114.4(2) . . ?
N166 C72 Mg4 108.65(15) . 2_667 ?
C73 C72 Mg4 56.69(13) . 2_667 ?
C75 C72 Mg4 100.68(15) . 2_667 ?
C72 C73 C74 125.7(2) . . ?
C72 C73 Mg4 93.18(17) . 2_667 ?
C74 C73 Mg4 108.81(16) . 2_667 ?
C72 C73 H73 117.2 . . ?
C74 C73 H73 117.2 . . ?
Mg4 C73 H73 65.6 2_667 . ?
N6 C74 C73 123.2(3) . . ?
N6 C74 C76 121.1(3) . . ?
C73 C74 C76 115.8(2) . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C02C C77 C78 120.0(3) . . ?
C02C C77 N6 120.0(3) . . ?
C78 C77 N6 120.0(2) . . ?
C79 C78 C77 119.2(3) . . ?
C79 C78 C82 120.6(3) . . ?
C77 C78 C82 120.2(3) . . ?
C78 C79 C80 122.5(3) . . ?
C78 C79 H79 118.8 . . ?
C80 C79 H79 118.8 . . ?
C81 C80 C79 117.3(3) . . ?
C81 C80 C83 121.0(4) . . ?
C79 C80 C83 121.7(4) . . ?
C02C C81 C80 122.2(3) . . ?
C02C C81 H81 118.9 . . ?
C80 C81 H81 118.9 . . ?
C78 C82 H82A 109.5 . . ?
C78 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C78 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C02C C84 H84A 109.5 . . ?
C02C C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C02C C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 O3 121.2(2) . . ?
C86 C85 C94 113.04(19) . . ?
O3 C85 C94 125.3(2) . . ?
C86 C85 Mg3 77.28(14) . 2_667 ?
O3 C85 Mg3 44.00(10) . 2_667 ?
C94 C85 Mg3 165.15(18) . 2_667 ?
C85 C86 O4 122.1(2) . . ?
C85 C86 C87 114.6(2) . . ?
O4 C86 C87 122.8(2) . . ?
C85 C86 Mg3 75.70(14) . 2_667 ?
O4 C86 Mg3 46.46(10) . 2_667 ?
C87 C86 Mg3 165.89(18) . 2_667 ?
C88 C87 C100 103.0(2) . . ?
C88 C87 C86 107.9(2) . . ?
C100 C87 C86 106.2(2) . . ?
C88 C87 H87 113.0 . . ?
C100 C87 H87 113.0 . . ?
C86 C87 H87 113.0 . . ?
C89 C88 C93 120.0(3) . . ?
C89 C88 C87 127.0(2) . . ?
C93 C88 C87 112.7(2) . . ?
C90 C89 C88 120.0(3) . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C90 C91 119.9(3) . . ?
C89 C90 H90 120.1 . . ?
C91 C90 H90 120.1 . . ?
C90 C91 C92 120.3(3) . . ?
C90 C91 H91 119.8 . . ?
C92 C91 H91 119.8 . . ?
C93 C92 C91 120.0(2) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C88 119.9(3) . . ?
C92 C93 C94 127.6(2) . . ?
C88 C93 C94 112.3(2) . . ?
C93 C94 C95 102.59(19) . . ?
C93 C94 C85 108.5(2) . . ?
C95 C94 C85 106.6(2) . . ?
C93 C94 H94 112.8 . . ?
C95 C94 H94 112.8 . . ?
C85 C94 H94 112.8 . . ?
C96 C95 C100 120.0(2) . . ?
C96 C95 C94 127.7(2) . . ?
C100 C95 C94 112.2(2) . . ?
C95 C96 C97 119.4(2) . . ?
C95 C96 H96 120.3 . . ?
C97 C96 H96 120.3 . . ?
C98 C97 C96 120.5(3) . . ?
C98 C97 H97 119.7 . . ?
C96 C97 H97 119.7 . . ?
C97 C98 C99 120.1(3) . . ?
C97 C98 H98 119.9 . . ?
C99 C98 H98 119.9 . . ?
C100 C99 C98 119.8(2) . . ?
C100 C99 H99 120.1 . . ?
C98 C99 H99 120.1 . . ?
C99 C100 C95 120.1(3) . . ?
C99 C100 C87 127.4(2) . . ?
C95 C100 C87 112.4(2) . . ?
C102 C101 C106 119.6(3) . . ?
C102 C101 N7 122.4(2) . . ?
C106 C101 N7 118.0(3) . . ?
C101 C102 C103 119.2(2) . . ?
C101 C102 C107 121.5(3) . . ?
C103 C102 C107 119.3(3) . . ?
C104 C103 C102 121.9(3) . . ?
C104 C103 H103 119.1 . . ?
C102 C103 H103 119.1 . . ?
C105 C104 C103 117.7(3) . . ?
C105 C104 C108 121.8(3) . . ?
C103 C104 C108 120.5(3) . . ?
C106 C105 C104 122.5(3) . . ?
C106 C105 H105 118.7 . . ?
C104 C105 H105 118.7 . . ?
C105 C106 C101 119.1(3) . . ?
C105 C106 C109 120.5(2) . . ?
C101 C106 C109 120.4(3) . . ?
C102 C107 H10A 109.5 . . ?
C102 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C102 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C104 C108 H10D 109.5 . . ?
C104 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C104 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C106 C109 H10G 109.5 . . ?
C106 C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C106 C109 H10I 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
N7 C110 C111 123.8(2) . . ?
N7 C110 C113 119.5(3) . . ?
C111 C110 C113 116.6(2) . . ?
C110 C111 C112 129.8(2) . . ?
C110 C111 H111 115.1 . . ?
C112 C111 H111 115.1 . . ?
N8 C112 C111 124.4(3) . . ?
N8 C112 C114 120.0(3) . . ?
C111 C112 C114 115.4(2) . . ?
C110 C113 H11A 109.5 . . ?
C110 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C110 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C112 C114 H11D 109.5 . . ?
C112 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C112 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C116 C115 C120 120.2(3) . . ?
C116 C115 N8 120.3(2) . . ?
C120 C115 N8 119.5(3) . . ?
C117 C116 C115 118.6(3) . . ?
C117 C116 C121 119.4(3) . . ?
C115 C116 C121 121.9(3) . . ?
C116 C117 C118 122.1(3) . . ?
C116 C117 H117 118.9 . . ?
C118 C117 H117 118.9 . . ?
C119 C118 C117 117.8(3) . . ?
C119 C118 C122 122.8(3) . . ?
C117 C118 C122 119.4(3) . . ?
C118 C119 C120 122.3(3) . . ?
C118 C119 H119 118.8 . . ?
C120 C119 H119 118.8 . . ?
C119 C120 C115 118.7(3) . . ?
C119 C120 C123 120.0(3) . . ?
C115 C120 C123 121.3(3) . . ?
C116 C121 H12A 109.5 . . ?
C116 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C116 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C118 C122 H12D 109.5 . . ?
C118 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C118 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C120 C123 H12G 109.5 . . ?
C120 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C120 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C129 C124 C125 116.8(4) . . ?
C129 C124 C130 120.9(5) . . ?
C125 C124 C130 122.4(5) . . ?
C124 C125 C126 121.9(4) . . ?
C124 C125 H125 119.0 . . ?
C126 C125 H125 119.0 . . ?
C127 C126 C125 119.5(5) . . ?
C127 C126 H126 120.2 . . ?
C125 C126 H126 120.2 . . ?
C126 C127 C128 121.0(5) . . ?
C126 C127 H127 119.5 . . ?
C128 C127 H127 119.5 . . ?
C127 C128 C129 119.8(4) . . ?
C127 C128 H128 120.1 . . ?
C129 C128 H128 120.1 . . ?
C124 C129 C128 120.9(4) . . ?
C124 C129 H129 119.5 . . ?
C128 C129 H129 119.5 . . ?
C124 C130 H13D 109.5 . . ?
C124 C130 H13E 109.5 . . ?
H13D C130 H13E 109.5 . . ?
C124 C130 H13F 109.5 . . ?
H13D C130 H13F 109.5 . . ?
H13E C130 H13F 109.5 . . ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.070



