# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2095755'
loop_
_audit_author_name
_audit_author_address
'li abbliy'
;ciac
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_audit_creation_date             2021-07-23
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H102 Mg2 N4 O2 P2, 1[C7H8], 1[C7H8]'
_chemical_formula_sum            'C82 H118 Mg2 N4 O2 P2'
_chemical_formula_weight         1302.36
_chemical_melting_point          ?
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'
Mg Mg 0.0486 0.0363 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7679(4)
_cell_length_b                   28.7777(8)
_cell_length_c                   21.0706(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.5280(10)
_cell_angle_gamma                90
_cell_volume                     7727.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      26.931
_cell_measurement_theta_min      2.303
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            151714
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.116
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12646
_reflns_number_total             17057
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         17057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+3.4657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1144
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C18(H18), C22(H22), C28(H28), C30(H30), C58(H58), C70(H70), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C46(H46A,H46B), C48(H48A,H48B), C50(H50A,H50B), C62(H62A,
 H62B), C66(H66A,H66B), C19(H19A,H19B), C45(H45A,H45B), C23(H23A,H23B),
 C47(H47A,H47B), C3(H3A,H3B), C49(H49A,H49B), C13(H13A,H13B), C53(H53A,H53B),
 C27(H27A,H27B), C29(H29A,H29B), C59(H59A,H59B), C61(H61A,H61B), C63(H63A,H63B),
  C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C16(H16), C32(H32), C36(H36), C44(H44), C64(H64), C68(H68),
 C72(H72), C74(H74), C75(H75), C39(H39), C5(H5), C41(H41), C25(H25), C57(H57),
 C15(H15)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), C21(H21A,H21B,
 H21C), C43(H43A,H43B,H43C), C11(H11A,H11B,H11C), C51(H51A,H51B,H51C), C55(H55A,
 H55B,H55C), C31(H31A,H31B,H31C), C65(H65A,H65B,H65C), C33(H33A,H33B,H33C),
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
P1 P 0.76270(3) 0.58510(2) 0.61891(2) 0.02334(9) Uani 1 1 d . . . . .
P2 P 0.41732(3) 0.79653(2) 0.81614(2) 0.02510(9) Uani 1 1 d . . . . .
Mg1 Mg 0.60232(4) 0.64835(2) 0.69332(2) 0.02443(12) Uani 1 1 d . . . . .
Mg2 Mg 0.58416(4) 0.74224(2) 0.73503(2) 0.02434(12) Uani 1 1 d . . . . .
O1 O 0.47443(8) 0.65191(4) 0.62094(5) 0.0319(3) Uani 1 1 d . . . . .
O2 O 0.54471(10) 0.77331(5) 0.64310(5) 0.0387(3) Uani 1 1 d . . . . .
N1 N 0.67442(10) 0.77771(4) 0.80373(6) 0.0240(3) Uani 1 1 d . . . . .
N4 N 0.62533(10) 0.58946(5) 0.74891(6) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.66073(10) 0.61842(4) 0.61228(6) 0.0241(3) Uani 1 1 d . . . . .
N3 N 0.44923(10) 0.78212(5) 0.74589(6) 0.0260(3) Uani 1 1 d . . . . .
C1 C 0.60921(12) 0.63237(5) 0.55517(7) 0.0249(3) Uani 1 1 d . . . . .
C4 C 0.78098(12) 0.78974(6) 0.79254(7) 0.0267(3) Uani 1 1 d . . . . .
C6 C 0.63349(12) 0.79148(5) 0.85775(7) 0.0251(3) Uani 1 1 d . . . . .
C8 C 0.70874(12) 0.56195(6) 0.74427(7) 0.0269(3) Uani 1 1 d . . . . .
C10 C 0.64768(13) 0.63197(6) 0.49460(8) 0.0313(4) Uani 1 1 d . . . . .
H10 H 0.717289 0.621509 0.489704 0.038 Uiso 1 1 calc R U . . .
C12 C 0.74682(12) 0.53574(5) 0.56341(7) 0.0265(3) Uani 1 1 d . . . . .
H12 H 0.738283 0.549041 0.519547 0.032 Uiso 1 1 calc R U . . .
C14 C 0.50662(12) 0.65011(6) 0.55906(7) 0.0273(3) Uani 1 1 d . . . . .
C16 C 0.77854(12) 0.56440(6) 0.69600(7) 0.0273(3) Uani 1 1 d . . . . .
H16 H 0.846635 0.552655 0.707435 0.033 Uiso 1 1 calc R U . . .
C18 C 0.31088(13) 0.76062(6) 0.84558(8) 0.0321(4) Uani 1 1 d . . . . .
H18 H 0.242875 0.775760 0.831529 0.039 Uiso 1 1 calc R U . . .
C20 C 0.38661(13) 0.78684(6) 0.69009(7) 0.0298(4) Uani 1 1 d . . . . .
C22 C 0.36691(13) 0.85687(6) 0.81657(8) 0.0328(4) Uani 1 1 d . . . . .
H22 H 0.292311 0.856139 0.799104 0.039 Uiso 1 1 calc R U . . .
C24 C 0.54640(13) 0.57800(6) 0.79220(7) 0.0287(3) Uani 1 1 d . . . . .
C26 C 0.86310(13) 0.75757(6) 0.80318(8) 0.0309(4) Uani 1 1 d . . . . .
C28 C 0.84671(13) 0.70997(6) 0.83126(8) 0.0347(4) Uani 1 1 d . . . . .
H28 H 0.769843 0.705997 0.836261 0.042 Uiso 1 1 calc R U . . .
C30 C 0.88432(12) 0.61406(6) 0.59590(8) 0.0301(4) Uani 1 1 d . . . . .
H30 H 0.896623 0.604029 0.551531 0.036 Uiso 1 1 calc R U . . .
C32 C 0.52714(12) 0.79245(6) 0.86829(7) 0.0273(3) Uani 1 1 d . . . . .
H32 H 0.512026 0.790545 0.911795 0.033 Uiso 1 1 calc R U . . .
C34 C 0.70675(13) 0.80542(7) 0.91400(8) 0.0342(4) Uani 1 1 d . . . . .
H34A H 0.754566 0.779658 0.925224 0.051 Uiso 1 1 calc R U . . .
H34B H 0.665490 0.812854 0.950374 0.051 Uiso 1 1 calc R U . . .
H34C H 0.747485 0.832738 0.902718 0.051 Uiso 1 1 calc R U . . .
C36 C 0.44630(14) 0.66482(6) 0.50657(8) 0.0356(4) Uani 1 1 d . . . . .
H36 H 0.377457 0.676376 0.511082 0.043 Uiso 1 1 calc R U . . .
C38 C 0.87233(14) 0.66707(6) 0.59502(9) 0.0373(4) Uani 1 1 d . . . . .
H38A H 0.812497 0.675763 0.565273 0.045 Uiso 1 1 calc R U . . .
H38B H 0.856895 0.678045 0.637982 0.045 Uiso 1 1 calc R U . . .
C40 C 0.54792(14) 0.59676(6) 0.85401(8) 0.0328(4) Uani 1 1 d . . . . .
C42 C 0.80125(14) 0.83370(6) 0.76638(8) 0.0348(4) Uani 1 1 d . . . . .
C44 C 0.58699(15) 0.64645(7) 0.44126(8) 0.0385(4) Uani 1 1 d . . . . .
H44 H 0.615058 0.645132 0.400576 0.046 Uiso 1 1 calc R U . . .
C46 C 0.31174(14) 0.71211(6) 0.81510(9) 0.0380(4) Uani 1 1 d . . . . .
H46A H 0.305200 0.715321 0.768243 0.046 Uiso 1 1 calc R U . . .
H46B H 0.379638 0.696784 0.826750 0.046 Uiso 1 1 calc R U . . .
C48 C 0.98196(13) 0.60016(7) 0.63812(9) 0.0388(4) Uani 1 1 d . . . . .
H48A H 0.970733 0.608289 0.682845 0.047 Uiso 1 1 calc R U . . .
H48B H 0.991791 0.566094 0.635780 0.047 Uiso 1 1 calc R U . . .
C50 C 0.64710(14) 0.50851(6) 0.57444(8) 0.0361(4) Uani 1 1 d . . . . .
H50A H 0.586265 0.529905 0.572480 0.043 Uiso 1 1 calc R U . . .
H50B H 0.652980 0.494278 0.617281 0.043 Uiso 1 1 calc R U . . .
C52 C 0.46036(14) 0.55050(6) 0.76940(8) 0.0359(4) Uani 1 1 d . . . . .
C54 C 0.36709(13) 0.66416(7) 0.62960(9) 0.0399(4) Uani 1 1 d . . . . .
H54A H 0.353734 0.662164 0.674821 0.060 Uiso 1 1 calc R U . . .
H54B H 0.320400 0.642704 0.605345 0.060 Uiso 1 1 calc R U . . .
H54C H 0.353974 0.695974 0.614528 0.060 Uiso 1 1 calc R U . . .
C56 C 0.43827(15) 0.78279(6) 0.63315(8) 0.0351(4) Uani 1 1 d . . . . .
C58 C 0.71362(16) 0.86856(6) 0.75278(9) 0.0423(4) Uani 1 1 d . . . . .
H58 H 0.646281 0.852489 0.760861 0.051 Uiso 1 1 calc R U . . .
C60 C 0.73379(15) 0.52603(7) 0.79557(8) 0.0407(4) Uani 1 1 d . . . . .
H60A H 0.754757 0.541762 0.835608 0.061 Uiso 1 1 calc R U . . .
H60B H 0.791279 0.506160 0.782967 0.061 Uiso 1 1 calc R U . . .
H60C H 0.671517 0.506941 0.801323 0.061 Uiso 1 1 calc R U . . .
C62 C 0.84128(15) 0.50315(6) 0.56472(9) 0.0400(4) Uani 1 1 d . . . . .
H62A H 0.851888 0.488932 0.607415 0.048 Uiso 1 1 calc R U . . .
H62B H 0.905098 0.521103 0.556306 0.048 Uiso 1 1 calc R U . . .
C64 C 0.48675(15) 0.66267(7) 0.44681(9) 0.0413(4) Uani 1 1 d . . . . .
H64 H 0.445407 0.672342 0.410146 0.050 Uiso 1 1 calc R U . . .
C66 C 0.31383(15) 0.75603(7) 0.91815(9) 0.0428(5) Uani 1 1 d . . . . .
H66A H 0.380937 0.741562 0.933687 0.051 Uiso 1 1 calc R U . . .
H66B H 0.309936 0.787280 0.937496 0.051 Uiso 1 1 calc R U . . .
C68 C 0.96406(14) 0.77069(8) 0.78786(9) 0.0443(5) Uani 1 1 d . . . . .
H68 H 1.020210 0.749268 0.794828 0.053 Uiso 1 1 calc R U . . .
C70 C 0.63799(15) 0.62552(6) 0.88269(8) 0.0369(4) Uani 1 1 d . . . . .
H70 H 0.689388 0.630313 0.849345 0.044 Uiso 1 1 calc R U . . .
C72 C 0.27803(15) 0.79336(7) 0.68392(9) 0.0417(4) Uani 1 1 d . . . . .
H72 H 0.239637 0.795770 0.720993 0.050 Uiso 1 1 calc R U . . .
C74 C 0.46277(16) 0.58824(7) 0.89070(9) 0.0459(5) Uani 1 1 d . . . . .
H74 H 0.463324 0.600673 0.932484 0.055 Uiso 1 1 calc R U . . .
C75 C 0.37717(15) 0.54354(7) 0.80808(9) 0.0456(5) Uani 1 1 d . . . . .
H75 H 0.318746 0.525450 0.792719 0.055 Uiso 1 1 calc R U . . .
C19 C 0.62942(16) 0.47045(7) 0.52419(10) 0.0470(5) Uani 1 1 d . . . . .
H19A H 0.566665 0.452099 0.533633 0.056 Uiso 1 1 calc R U . . .
H19B H 0.615843 0.485018 0.481919 0.056 Uiso 1 1 calc R U . . .
C39 C 0.90332(15) 0.84499(7) 0.75251(10) 0.0469(5) Uani 1 1 d . . . . .
H39 H 0.917418 0.874756 0.735523 0.056 Uiso 1 1 calc R U . . .
C5 C 0.98420(15) 0.81377(8) 0.76299(10) 0.0530(5) Uani 1 1 d . . . . .
H5 H 1.053450 0.821900 0.753120 0.064 Uiso 1 1 calc R U . . .
C41 C 0.37799(16) 0.56234(8) 0.86807(10) 0.0495(5) Uani 1 1 d . . . . .
H41 H 0.320358 0.557485 0.893735 0.059 Uiso 1 1 calc R U . . .
C21 C 0.88203(16) 0.67088(8) 0.78899(10) 0.0502(5) Uani 1 1 d . . . . .
H21A H 0.844701 0.673156 0.747056 0.075 Uiso 1 1 calc R U . . .
H21B H 0.866418 0.640881 0.808305 0.075 Uiso 1 1 calc R U . . .
H21C H 0.957723 0.673393 0.784374 0.075 Uiso 1 1 calc R U . . .
C43 C 0.90326(17) 0.70546(8) 0.89728(9) 0.0497(5) Uani 1 1 d . . . . .
H43A H 0.979217 0.707572 0.893451 0.075 Uiso 1 1 calc R U . . .
H43B H 0.886176 0.675386 0.915859 0.075 Uiso 1 1 calc R U . . .
H43C H 0.880541 0.730540 0.924739 0.075 Uiso 1 1 calc R U . . .
C11 C 0.60638(18) 0.77076(8) 0.58821(9) 0.0509(5) Uani 1 1 d . . . . .
H11A H 0.679777 0.764514 0.601885 0.076 Uiso 1 1 calc R U . . .
H11B H 0.601674 0.800352 0.565189 0.076 Uiso 1 1 calc R U . . .
H11C H 0.579635 0.745689 0.560214 0.076 Uiso 1 1 calc R U . . .
C45 C 0.82451(17) 0.46480(7) 0.51460(10) 0.0492(5) Uani 1 1 d . . . . .
H45A H 0.822563 0.478874 0.471671 0.059 Uiso 1 1 calc R U . . .
H45B H 0.884415 0.442919 0.518278 0.059 Uiso 1 1 calc R U . . .
C23 C 0.22255(18) 0.72644(8) 0.93834(11) 0.0572(6) Uani 1 1 d . . . . .
H23A H 0.227171 0.723215 0.985211 0.069 Uiso 1 1 calc R U . . .
H23B H 0.155586 0.742227 0.925720 0.069 Uiso 1 1 calc R U . . .
C47 C 0.22254(16) 0.68171(8) 0.83649(11) 0.0517(5) Uani 1 1 d . . . . .
H47A H 0.154635 0.694758 0.819701 0.062 Uiso 1 1 calc R U . . .
H47B H 0.229328 0.650103 0.818649 0.062 Uiso 1 1 calc R U . . .
C3 C 0.22318(18) 0.67861(8) 0.90823(12) 0.0594(6) Uani 1 1 d . . . . .
H3A H 0.286452 0.661493 0.924596 0.071 Uiso 1 1 calc R U . . .
H3B H 0.160773 0.661040 0.920284 0.071 Uiso 1 1 calc R U . . .
C49 C 0.42729(19) 0.88759(7) 0.77366(10) 0.0526(6) Uani 1 1 d . . . . .
H49A H 0.419283 0.875473 0.729657 0.063 Uiso 1 1 calc R U . . .
H49B H 0.502765 0.886432 0.787501 0.063 Uiso 1 1 calc R U . . .
C25 C 0.22529(18) 0.79638(8) 0.62425(11) 0.0561(6) Uani 1 1 d . . . . .
H25 H 0.151335 0.800513 0.621102 0.067 Uiso 1 1 calc R U . . .
C51 C 0.69506(18) 0.60079(8) 0.93947(10) 0.0538(5) Uani 1 1 d . . . . .
H51A H 0.646492 0.596441 0.973225 0.081 Uiso 1 1 calc R U . . .
H51B H 0.754743 0.619721 0.955555 0.081 Uiso 1 1 calc R U . . .
H51C H 0.720347 0.570455 0.925842 0.081 Uiso 1 1 calc R U . . .
C13 C 0.3679(2) 0.87722(7) 0.88290(10) 0.0587(6) Uani 1 1 d . . . . .
H13A H 0.440171 0.875721 0.902765 0.070 Uiso 1 1 calc R U . . .
H13B H 0.322201 0.858291 0.909016 0.070 Uiso 1 1 calc R U . . .
C53 C 0.97190(16) 0.69075(8) 0.57455(11) 0.0525(5) Uani 1 1 d . . . . .
H53A H 0.983473 0.682105 0.530051 0.063 Uiso 1 1 calc R U . . .
H53B H 0.962761 0.724883 0.576246 0.063 Uiso 1 1 calc R U . . .
C27 C 0.72330(18) 0.43820(7) 0.52225(10) 0.0504(5) Uani 1 1 d . . . . .
H27A H 0.711674 0.416225 0.486357 0.060 Uiso 1 1 calc R U . . .
H27B H 0.729937 0.419868 0.562050 0.060 Uiso 1 1 calc R U . . .
C55 C 0.60073(17) 0.67311(7) 0.90377(9) 0.0446(5) Uani 1 1 d . . . . .
H55A H 0.564308 0.688960 0.867641 0.067 Uiso 1 1 calc R U . . .
H55B H 0.661321 0.691680 0.919342 0.067 Uiso 1 1 calc R U . . .
H55C H 0.552629 0.669274 0.937886 0.067 Uiso 1 1 calc R U . . .
C7 C 0.45698(17) 0.52763(8) 0.70452(9) 0.0534(6) Uani 1 1 d . . . . .
H7 H 0.515973 0.540575 0.680895 0.064 Uiso 1 1 calc R U . . .
C57 C 0.38635(19) 0.78645(7) 0.57419(9) 0.0510(5) Uani 1 1 d . . . . .
H57 H 0.423873 0.784191 0.536747 0.061 Uiso 1 1 calc R U . . .
C29 C 1.06726(16) 0.67695(8) 0.61695(12) 0.0571(6) Uani 1 1 d . . . . .
H29A H 1.058891 0.688246 0.660724 0.069 Uiso 1 1 calc R U . . .
H29B H 1.130726 0.691667 0.601153 0.069 Uiso 1 1 calc R U . . .
C59 C 1.08090(15) 0.62442(8) 0.61783(12) 0.0534(5) Uani 1 1 d . . . . .
H59A H 1.140866 0.616080 0.647684 0.064 Uiso 1 1 calc R U . . .
H59B H 1.096886 0.613566 0.574904 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2789(2) 0.79345(8) 0.56997(10) 0.0611(6) Uani 1 1 d . . . . .
H15 H 0.242332 0.796220 0.529503 0.073 Uiso 1 1 calc R U . . .
C61 C 0.39477(17) 0.95751(7) 0.84138(11) 0.0544(6) Uani 1 1 d . . . . .
H61A H 0.468469 0.958162 0.858947 0.065 Uiso 1 1 calc R U . . .
H61B H 0.367509 0.989721 0.840721 0.065 Uiso 1 1 calc R U . . .
C31 C 0.7051(2) 0.88491(10) 0.68437(11) 0.0733(8) Uani 1 1 d . . . . .
H31A H 0.767872 0.902802 0.675501 0.110 Uiso 1 1 calc R U . . .
H31B H 0.642820 0.904580 0.677344 0.110 Uiso 1 1 calc R U . . .
H31C H 0.699154 0.857943 0.655981 0.110 Uiso 1 1 calc R U . . .
C63 C 0.3302(2) 0.92769(8) 0.88254(12) 0.0674(7) Uani 1 1 d . . . . .
H63A H 0.255691 0.928949 0.866524 0.081 Uiso 1 1 calc R U . . .
H63B H 0.335001 0.939948 0.926525 0.081 Uiso 1 1 calc R U . . .
C2 C 0.3900(2) 0.93807(8) 0.77422(12) 0.0648(7) Uani 1 1 d . . . . .
H2A H 0.434675 0.957141 0.747615 0.078 Uiso 1 1 calc R U . . .
H2B H 0.316983 0.939837 0.755652 0.078 Uiso 1 1 calc R U . . .
C65 C 0.7222(2) 0.91007(9) 0.79643(12) 0.0763(8) Uani 1 1 d . . . . .
H65A H 0.716164 0.899896 0.840434 0.114 Uiso 1 1 calc R U . . .
H65B H 0.665818 0.932106 0.784648 0.114 Uiso 1 1 calc R U . . .
H65C H 0.790307 0.925204 0.792573 0.114 Uiso 1 1 calc R U . . .
C33 C 0.3555(2) 0.53763(10) 0.66584(12) 0.0831(9) Uani 1 1 d . . . . .
H33A H 0.296597 0.523968 0.687029 0.125 Uiso 1 1 calc R U . . .
H33B H 0.358699 0.524084 0.623332 0.125 Uiso 1 1 calc R U . . .
H33C H 0.345487 0.571310 0.662139 0.125 Uiso 1 1 calc R U . . .
C17 C 0.4728(2) 0.47570(10) 0.71025(14) 0.0846(9) Uani 1 1 d . . . . .
H17A H 0.539553 0.469336 0.734148 0.127 Uiso 1 1 calc R U . . .
H17B H 0.473987 0.462025 0.667701 0.127 Uiso 1 1 calc R U . . .
H17C H 0.415158 0.462066 0.732609 0.127 Uiso 1 1 calc R U . . .
H H 0.6777(13) 0.7052(6) 0.6934(8) 0.031(5) Uiso 1 1 d . . . . .
HA H 0.5201(13) 0.6839(6) 0.7440(8) 0.030(4) Uiso 1 1 d . . . . .


_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
P1 N2 1.6161(13) . ?
P1 C12 1.8431(16) . ?
P1 C16 1.7303(16) . ?
P1 C30 1.8531(17) . ?
P2 N3 1.6133(13) . ?
P2 C18 1.8448(17) . ?
P2 C22 1.8522(17) . ?
P2 C32 1.7314(16) . ?
Mg1 O1 2.1670(12) . y
Mg1 N4 2.0708(14) . y
Mg1 N2 2.0903(13) . y
Mg1 H 1.897(17) . y
Mg1 HA 1.851(17) . y
Mg2 O2 2.1646(13) . y
Mg2 N1 2.0639(13) . y
Mg2 N3 2.0944(14) . y
Mg2 H 1.861(17) . y
Mg2 HA 1.882(17) . y
O1 C14 1.3919(19) . ?
O1 C54 1.4376(19) . ?
O2 C56 1.389(2) . ?
O2 C11 1.441(2) . ?
N1 C4 1.4374(19) . ?
N1 C6 1.3412(19) . ?
N4 C8 1.335(2) . ?
N4 C24 1.438(2) . ?
N2 C1 1.3946(19) . ?
N3 C20 1.3873(19) . ?
C1 C10 1.395(2) . ?
C1 C14 1.413(2) . ?
C4 C26 1.406(2) . ?
C4 C42 1.410(2) . ?
C6 C32 1.390(2) . ?
C6 C34 1.518(2) . ?
C8 C16 1.395(2) . ?
C8 C60 1.515(2) . ?
C10 H10 0.9500 . ?
C10 C44 1.389(2) . ?
C12 H12 1.0000 . ?
C12 C50 1.525(2) . ?
C12 C62 1.527(2) . ?
C14 C36 1.375(2) . ?
C16 H16 0.9500 . ?
C18 H18 1.0000 . ?
C18 C46 1.537(2) . ?
C18 C66 1.533(2) . ?
C20 C56 1.409(2) . ?
C20 C72 1.397(2) . ?
C22 H22 1.0000 . ?
C22 C49 1.510(3) . ?
C22 C13 1.514(3) . ?
C24 C40 1.409(2) . ?
C24 C52 1.414(2) . ?
C26 C28 1.512(2) . ?
C26 C68 1.400(2) . ?
C28 H28 1.0000 . ?
C28 C21 1.521(3) . ?
C28 C43 1.533(2) . ?
C30 H30 1.0000 . ?
C30 C38 1.533(2) . ?
C30 C48 1.539(2) . ?
C32 H32 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C64 1.392(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C53 1.528(3) . ?
C40 C70 1.512(2) . ?
C40 C74 1.394(2) . ?
C42 C58 1.517(3) . ?
C42 C39 1.391(3) . ?
C44 H44 0.9500 . ?
C44 C64 1.374(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.526(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C59 1.527(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C19 1.530(2) . ?
C52 C75 1.393(2) . ?
C52 C7 1.515(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C56 C57 1.376(2) . ?
C58 H58 1.0000 . ?
C58 C31 1.514(3) . ?
C58 C65 1.508(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C45 1.533(2) . ?
C64 H64 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C23 1.525(3) . ?
C68 H68 0.9500 . ?
C68 C5 1.376(3) . ?
C70 H70 1.0000 . ?
C70 C51 1.537(3) . ?
C70 C55 1.525(3) . ?
C72 H72 0.9500 . ?
C72 C25 1.392(3) . ?
C74 H74 0.9500 . ?
C74 C41 1.375(3) . ?
C75 H75 0.9500 . ?
C75 C41 1.374(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C27 1.518(3) . ?
C39 H39 0.9500 . ?
C39 C5 1.376(3) . ?
C5 H5 0.9500 . ?
C41 H41 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C27 1.519(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C3 1.516(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C3 1.514(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C2 1.529(3) . ?
C25 H25 0.9500 . ?
C25 C15 1.371(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C63 1.530(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C29 1.518(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C33 1.516(3) . ?
C7 C17 1.512(4) . ?
C57 H57 0.9500 . ?
C57 C15 1.384(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C59 1.522(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C15 H15 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C63 1.502(3) . ?
C61 C2 1.519(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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 P1 C12 110.24(7) . . ?
N2 P1 C16 109.41(7) . . ?
N2 P1 C30 113.22(7) . . ?
C12 P1 C30 103.99(7) . . ?
C16 P1 C12 109.41(8) . . ?
C16 P1 C30 110.43(8) . . ?
N3 P2 C18 113.42(8) . . ?
N3 P2 C22 110.66(7) . . ?
N3 P2 C32 108.93(7) . . ?
C18 P2 C22 105.08(8) . . ?
C32 P2 C18 109.46(8) . . ?
C32 P2 C22 109.18(8) . . ?
O1 Mg1 H 108.7(5) . . y
O1 Mg1 HA 87.2(5) . . y
N4 Mg1 O1 120.75(5) . . y
N4 Mg1 N2 94.57(5) . . y
N4 Mg1 H 130.6(5) . . y
N4 Mg1 HA 101.0(5) . . y
N2 Mg1 O1 74.69(5) . . y
N2 Mg1 H 98.6(5) . . y
N2 Mg1 HA 160.5(5) . . y
H Mg1 HA 80.1(7) . . y
O2 Mg2 H 86.3(5) . . y
O2 Mg2 HA 112.3(5) . . y
N1 Mg2 O2 120.83(6) . . y
N1 Mg2 N3 94.58(5) . . y
N1 Mg2 H 105.5(5) . . y
N1 Mg2 HA 126.7(5) . . y
N3 Mg2 O2 73.96(5) . . y
N3 Mg2 H 157.2(5) . . y
N3 Mg2 HA 96.5(5) . . y
H Mg2 HA 80.3(7) . . y
C14 O1 Mg1 113.85(9) . . ?
C14 O1 C54 117.82(13) . . ?
C54 O1 Mg1 127.24(10) . . ?
C56 O2 Mg2 112.82(10) . . ?
C56 O2 C11 117.82(14) . . ?
C11 O2 Mg2 126.08(12) . . ?
C4 N1 Mg2 119.82(9) . . ?
C6 N1 Mg2 120.76(10) . . ?
C6 N1 C4 119.36(12) . . ?
C8 N4 Mg1 121.98(11) . . ?
C8 N4 C24 120.24(13) . . ?
C24 N4 Mg1 117.76(10) . . ?
P1 N2 Mg1 119.99(7) . . ?
C1 N2 P1 125.45(11) . . ?
C1 N2 Mg1 114.41(10) . . ?
P2 N3 Mg2 119.80(7) . . ?
C20 N3 P2 125.98(11) . . ?
C20 N3 Mg2 113.33(10) . . ?
N2 C1 C10 127.81(15) . . ?
N2 C1 C14 116.34(14) . . ?
C10 C1 C14 115.84(14) . . ?
C26 C4 N1 121.28(15) . . ?
C26 C4 C42 119.99(15) . . ?
C42 C4 N1 118.59(15) . . ?
N1 C6 C32 125.25(14) . . ?
N1 C6 C34 119.16(14) . . ?
C32 C6 C34 115.54(13) . . ?
N4 C8 C16 124.87(14) . . ?
N4 C8 C60 119.10(14) . . ?
C16 C8 C60 116.00(15) . . ?
C1 C10 H10 119.1 . . ?
C44 C10 C1 121.82(16) . . ?
C44 C10 H10 119.1 . . ?
P1 C12 H12 107.0 . . ?
C50 C12 P1 111.07(11) . . ?
C50 C12 H12 107.0 . . ?
C50 C12 C62 110.34(14) . . ?
C62 C12 P1 113.96(11) . . ?
C62 C12 H12 107.0 . . ?
O1 C14 C1 113.33(13) . . ?
C36 C14 O1 123.98(15) . . ?
C36 C14 C1 122.68(15) . . ?
P1 C16 H16 114.4 . . ?
C8 C16 P1 131.23(12) . . ?
C8 C16 H16 114.4 . . ?
P2 C18 H18 107.5 . . ?
C46 C18 P2 110.12(12) . . ?
C46 C18 H18 107.5 . . ?
C66 C18 P2 114.23(12) . . ?
C66 C18 H18 107.5 . . ?
C66 C18 C46 109.77(15) . . ?
N3 C20 C56 115.98(15) . . ?
N3 C20 C72 127.50(16) . . ?
C72 C20 C56 116.47(15) . . ?
P2 C22 H22 107.6 . . ?
C49 C22 P2 110.83(12) . . ?
C49 C22 H22 107.6 . . ?
C49 C22 C13 110.52(17) . . ?
C13 C22 P2 112.57(13) . . ?
C13 C22 H22 107.6 . . ?
C40 C24 N4 121.87(15) . . ?
C40 C24 C52 119.65(15) . . ?
C52 C24 N4 118.22(14) . . ?
C4 C26 C28 122.62(15) . . ?
C68 C26 C4 118.28(17) . . ?
C68 C26 C28 119.09(16) . . ?
C26 C28 H28 107.8 . . ?
C26 C28 C21 112.83(16) . . ?
C26 C28 C43 111.29(15) . . ?
C21 C28 H28 107.8 . . ?
C21 C28 C43 109.19(16) . . ?
C43 C28 H28 107.8 . . ?
P1 C30 H30 107.3 . . ?
C38 C30 P1 111.47(11) . . ?
C38 C30 H30 107.3 . . ?
C38 C30 C48 110.02(14) . . ?
C48 C30 P1 113.20(12) . . ?
C48 C30 H30 107.3 . . ?
P2 C32 H32 114.3 . . ?
C6 C32 P2 131.39(12) . . ?
C6 C32 H32 114.3 . . ?
C6 C34 H34A 109.5 . . ?
C6 C34 H34B 109.5 . . ?
C6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C14 C36 H36 120.2 . . ?
C14 C36 C64 119.57(16) . . ?
C64 C36 H36 120.2 . . ?
C30 C38 H38A 109.4 . . ?
C30 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C53 C38 C30 111.29(15) . . ?
C53 C38 H38A 109.4 . . ?
C53 C38 H38B 109.4 . . ?
C24 C40 C70 123.08(15) . . ?
C74 C40 C24 118.59(16) . . ?
C74 C40 C70 118.33(16) . . ?
C4 C42 C58 121.07(15) . . ?
C39 C42 C4 119.23(17) . . ?
C39 C42 C58 119.70(17) . . ?
C10 C44 H44 119.7 . . ?
C64 C44 C10 120.61(17) . . ?
C64 C44 H44 119.7 . . ?
C18 C46 H46A 109.2 . . ?
C18 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 C18 111.88(16) . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C30 C48 H48A 109.2 . . ?
C30 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C59 C48 C30 111.96(16) . . ?
C59 C48 H48A 109.2 . . ?
C59 C48 H48B 109.2 . . ?
C12 C50 H50A 109.5 . . ?
C12 C50 H50B 109.5 . . ?
C12 C50 C19 110.57(15) . . ?
H50A C50 H50B 108.1 . . ?
C19 C50 H50A 109.5 . . ?
C19 C50 H50B 109.5 . . ?
C24 C52 C7 121.87(15) . . ?
C75 C52 C24 119.10(16) . . ?
C75 C52 C7 119.03(16) . . ?
O1 C54 H54A 109.5 . . ?
O1 C54 H54B 109.5 . . ?
O1 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O2 C56 C20 113.11(14) . . ?
C57 C56 O2 124.32(17) . . ?
C57 C56 C20 122.54(18) . . ?
C42 C58 H58 107.1 . . ?
C31 C58 C42 113.22(17) . . ?
C31 C58 H58 107.1 . . ?
C65 C58 C42 112.56(18) . . ?
C65 C58 H58 107.1 . . ?
C65 C58 C31 109.44(19) . . ?
C8 C60 H60A 109.5 . . ?
C8 C60 H60B 109.5 . . ?
C8 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C12 C62 H62A 109.5 . . ?
C12 C62 H62B 109.5 . . ?
C12 C62 C45 110.67(15) . . ?
H62A C62 H62B 108.1 . . ?
C45 C62 H62A 109.5 . . ?
C45 C62 H62B 109.5 . . ?
C36 C64 H64 120.3 . . ?
C44 C64 C36 119.44(16) . . ?
C44 C64 H64 120.3 . . ?
C18 C66 H66A 109.5 . . ?
C18 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C23 C66 C18 110.75(17) . . ?
C23 C66 H66A 109.5 . . ?
C23 C66 H66B 109.5 . . ?
C26 C68 H68 119.1 . . ?
C5 C68 C26 121.80(19) . . ?
C5 C68 H68 119.1 . . ?
C40 C70 H70 108.1 . . ?
C40 C70 C51 111.73(16) . . ?
C40 C70 C55 111.39(16) . . ?
C51 C70 H70 108.1 . . ?
C55 C70 H70 108.1 . . ?
C55 C70 C51 109.30(15) . . ?
C20 C72 H72 119.5 . . ?
C25 C72 C20 120.97(19) . . ?
C25 C72 H72 119.5 . . ?
C40 C74 H74 119.1 . . ?
C41 C74 C40 121.82(18) . . ?
C41 C74 H74 119.1 . . ?
C52 C75 H75 119.4 . . ?
C41 C75 C52 121.25(18) . . ?
C41 C75 H75 119.4 . . ?
C50 C19 H19A 109.2 . . ?
C50 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C27 C19 C50 111.90(16) . . ?
C27 C19 H19A 109.2 . . ?
C27 C19 H19B 109.2 . . ?
C42 C39 H39 119.4 . . ?
C5 C39 C42 121.14(19) . . ?
C5 C39 H39 119.4 . . ?
C68 C5 H5 120.2 . . ?
C39 C5 C68 119.55(18) . . ?
C39 C5 H5 120.2 . . ?
C74 C41 H41 120.2 . . ?
C75 C41 C74 119.58(18) . . ?
C75 C41 H41 120.2 . . ?
C28 C21 H21A 109.5 . . ?
C28 C21 H21B 109.5 . . ?
C28 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C43 H43A 109.5 . . ?
C28 C43 H43B 109.5 . . ?
C28 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C62 C45 H45A 109.2 . . ?
C62 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C27 C45 C62 111.92(17) . . ?
C27 C45 H45A 109.2 . . ?
C27 C45 H45B 109.2 . . ?
C66 C23 H23A 109.3 . . ?
C66 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C3 C23 C66 111.49(17) . . ?
C3 C23 H23A 109.3 . . ?
C3 C23 H23B 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C3 C47 C46 111.74(18) . . ?
C3 C47 H47A 109.3 . . ?
C3 C47 H47B 109.3 . . ?
C23 C3 H3A 109.3 . . ?
C23 C3 H3B 109.3 . . ?
C47 C3 C23 111.40(18) . . ?
C47 C3 H3A 109.3 . . ?
C47 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C22 C49 H49A 109.1 . . ?
C22 C49 H49B 109.1 . . ?
C22 C49 C2 112.40(17) . . ?
H49A C49 H49B 107.9 . . ?
C2 C49 H49A 109.1 . . ?
C2 C49 H49B 109.1 . . ?
C72 C25 H25 119.6 . . ?
C15 C25 C72 120.7(2) . . ?
C15 C25 H25 119.6 . . ?
C70 C51 H51A 109.5 . . ?
C70 C51 H51B 109.5 . . ?
C70 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C22 C13 H13A 109.2 . . ?
C22 C13 H13B 109.2 . . ?
C22 C13 C63 112.18(19) . . ?
H13A C13 H13B 107.9 . . ?
C63 C13 H13A 109.2 . . ?
C63 C13 H13B 109.2 . . ?
C38 C53 H53A 109.3 . . ?
C38 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C29 C53 C38 111.62(18) . . ?
C29 C53 H53A 109.3 . . ?
C29 C53 H53B 109.3 . . ?
C19 C27 C45 111.90(16) . . ?
C19 C27 H27A 109.2 . . ?
C19 C27 H27B 109.2 . . ?
C45 C27 H27A 109.2 . . ?
C45 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C70 C55 H55A 109.5 . . ?
C70 C55 H55B 109.5 . . ?
C70 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C7 H7 107.9 . . ?
C52 C7 C33 112.2(2) . . ?
C33 C7 H7 107.9 . . ?
C17 C7 C52 111.2(2) . . ?
C17 C7 H7 107.9 . . ?
C17 C7 C33 109.65(19) . . ?
C56 C57 H57 120.3 . . ?
C56 C57 C15 119.3(2) . . ?
C15 C57 H57 120.3 . . ?
C53 C29 H29A 109.5 . . ?
C53 C29 H29B 109.5 . . ?
C53 C29 C59 110.75(18) . . ?
H29A C29 H29B 108.1 . . ?
C59 C29 H29A 109.5 . . ?
C59 C29 H29B 109.5 . . ?
C48 C59 H59A 109.4 . . ?
C48 C59 H59B 109.4 . . ?
C29 C59 C48 111.19(17) . . ?
C29 C59 H59A 109.4 . . ?
C29 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C25 C15 C57 119.95(18) . . ?
C25 C15 H15 120.0 . . ?
C57 C15 H15 120.0 . . ?
H61A C61 H61B 108.2 . . ?
C63 C61 H61A 109.7 . . ?
C63 C61 H61B 109.7 . . ?
C63 C61 C2 109.61(19) . . ?
C2 C61 H61A 109.7 . . ?
C2 C61 H61B 109.7 . . ?
C58 C31 H31A 109.5 . . ?
C58 C31 H31B 109.5 . . ?
C58 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 C63 H63A 109.4 . . ?
C13 C63 H63B 109.4 . . ?
C61 C63 C13 111.16(19) . . ?
C61 C63 H63A 109.4 . . ?
C61 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C49 C2 H2A 109.4 . . ?
C49 C2 H2B 109.4 . . ?
C61 C2 C49 111.24(19) . . ?
C61 C2 H2A 109.4 . . ?
C61 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C58 C65 H65A 109.5 . . ?
C58 C65 H65B 109.5 . . ?
C58 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C7 C33 H33A 109.5 . . ?
C7 C33 H33B 109.5 . . ?
C7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N2 C1 C10 -19.0(2) . . . . ?
P1 N2 C1 C14 162.66(12) . . . . ?
P1 C12 C50 C19 174.74(13) . . . . ?
P1 C12 C62 C45 -176.65(13) . . . . ?
P1 C30 C38 C53 -178.70(13) . . . . ?
P1 C30 C48 C59 179.77(13) . . . . ?
P2 N3 C20 C56 165.09(13) . . . . ?
P2 N3 C20 C72 -17.5(3) . . . . ?
P2 C18 C46 C47 -178.11(13) . . . . ?
P2 C18 C66 C23 179.22(14) . . . . ?
P2 C22 C49 C2 -178.36(17) . . . . ?
P2 C22 C13 C63 177.79(17) . . . . ?
Mg1 O1 C14 C1 18.29(17) . . . . ?
Mg1 O1 C14 C36 -160.54(14) . . . . ?
Mg1 N4 C8 C16 -11.5(2) . . . . ?
Mg1 N4 C8 C60 166.44(12) . . . . ?
Mg1 N4 C24 C40 -86.71(17) . . . . ?
Mg1 N4 C24 C52 87.46(17) . . . . ?
Mg1 N2 C1 C10 156.62(14) . . . . ?
Mg1 N2 C1 C14 -21.71(17) . . . . ?
Mg2 O2 C56 C20 22.26(18) . . . . ?
Mg2 O2 C56 C57 -155.69(16) . . . . ?
Mg2 N1 C4 C26 -82.77(16) . . . . ?
Mg2 N1 C4 C42 92.98(15) . . . . ?
Mg2 N1 C6 C32 -13.6(2) . . . . ?
Mg2 N1 C6 C34 163.56(12) . . . . ?
Mg2 N3 C20 C56 -25.80(18) . . . . ?
Mg2 N3 C20 C72 151.56(16) . . . . ?
O1 C14 C36 C64 178.35(16) . . . . ?
O2 C56 C57 C15 176.42(19) . . . . ?
N1 C4 C26 C28 -4.5(2) . . . . ?
N1 C4 C26 C68 176.41(15) . . . . ?
N1 C4 C42 C58 2.6(2) . . . . ?
N1 C4 C42 C39 -177.02(15) . . . . ?
N1 C6 C32 P2 -24.5(3) . . . . ?
N4 C8 C16 P1 -24.9(3) . . . . ?
N4 C24 C40 C70 -7.5(3) . . . . ?
N4 C24 C40 C74 172.91(16) . . . . ?
N4 C24 C52 C75 -172.57(16) . . . . ?
N4 C24 C52 C7 8.6(3) . . . . ?
N2 P1 C12 C50 -56.59(13) . . . . ?
N2 P1 C12 C62 178.04(12) . . . . ?
N2 P1 C16 C8 18.28(19) . . . . ?
N2 P1 C30 C38 17.64(14) . . . . ?
N2 P1 C30 C48 142.30(12) . . . . ?
N2 C1 C10 C44 179.23(16) . . . . ?
N2 C1 C14 O1 1.7(2) . . . . ?
N2 C1 C14 C36 -179.49(15) . . . . ?
N3 P2 C18 C46 27.81(14) . . . . ?
N3 P2 C18 C66 151.85(12) . . . . ?
N3 P2 C22 C49 -37.73(16) . . . . ?
N3 P2 C22 C13 -162.08(14) . . . . ?
N3 P2 C32 C6 19.07(19) . . . . ?
N3 C20 C56 O2 1.7(2) . . . . ?
N3 C20 C56 C57 179.68(17) . . . . ?
N3 C20 C72 C25 -178.38(18) . . . . ?
C1 C10 C44 C64 1.3(3) . . . . ?
C1 C14 C36 C64 -0.4(3) . . . . ?
C4 N1 C6 C32 163.52(16) . . . . ?
C4 N1 C6 C34 -19.3(2) . . . . ?
C4 C26 C28 C21 123.60(17) . . . . ?
C4 C26 C28 C43 -113.25(18) . . . . ?
C4 C26 C68 C5 0.0(3) . . . . ?
C4 C42 C58 C31 -124.3(2) . . . . ?
C4 C42 C58 C65 110.9(2) . . . . ?
C4 C42 C39 C5 1.0(3) . . . . ?
C6 N1 C4 C26 100.06(18) . . . . ?
C6 N1 C4 C42 -84.19(18) . . . . ?
C8 N4 C24 C40 94.94(19) . . . . ?
C8 N4 C24 C52 -90.88(19) . . . . ?
C10 C1 C14 O1 -176.86(14) . . . . ?
C10 C1 C14 C36 2.0(2) . . . . ?
C10 C44 C64 C36 0.4(3) . . . . ?
C12 P1 N2 Mg1 141.05(8) . . . . ?
C12 P1 N2 C1 -43.54(15) . . . . ?
C12 P1 C16 C8 -102.59(17) . . . . ?
C12 P1 C30 C38 137.30(12) . . . . ?
C12 P1 C30 C48 -98.04(13) . . . . ?
C12 C50 C19 C27 55.7(2) . . . . ?
C12 C62 C45 C27 -55.1(2) . . . . ?
C14 C1 C10 C44 -2.4(2) . . . . ?
C14 C36 C64 C44 -0.9(3) . . . . ?
C16 P1 N2 Mg1 20.69(11) . . . . ?
C16 P1 N2 C1 -163.90(13) . . . . ?
C16 P1 C12 C50 63.77(13) . . . . ?
C16 P1 C12 C62 -61.60(14) . . . . ?
C16 P1 C30 C38 -105.43(13) . . . . ?
C16 P1 C30 C48 19.23(15) . . . . ?
C18 P2 N3 Mg2 -101.60(9) . . . . ?
C18 P2 N3 C20 66.87(16) . . . . ?
C18 P2 C22 C49 -160.52(14) . . . . ?
C18 P2 C22 C13 75.13(16) . . . . ?
C18 P2 C32 C6 143.60(16) . . . . ?
C18 C46 C47 C3 -54.4(2) . . . . ?
C18 C66 C23 C3 57.4(2) . . . . ?
C20 C56 C57 C15 -1.3(3) . . . . ?
C20 C72 C25 C15 -0.6(3) . . . . ?
C22 P2 N3 Mg2 140.60(8) . . . . ?
C22 P2 N3 C20 -50.93(16) . . . . ?
C22 P2 C18 C46 148.80(12) . . . . ?
C22 P2 C18 C66 -87.15(14) . . . . ?
C22 P2 C32 C6 -101.87(17) . . . . ?
C22 C49 C2 C61 55.5(3) . . . . ?
C22 C13 C63 C61 -56.7(3) . . . . ?
C24 N4 C8 C16 166.78(15) . . . . ?
C24 N4 C8 C60 -15.3(2) . . . . ?
C24 C40 C70 C51 -114.21(19) . . . . ?
C24 C40 C70 C55 123.23(18) . . . . ?
C24 C40 C74 C41 -0.2(3) . . . . ?
C24 C52 C75 C41 -0.9(3) . . . . ?
C24 C52 C7 C33 -129.3(2) . . . . ?
C24 C52 C7 C17 107.5(2) . . . . ?
C26 C4 C42 C58 178.36(15) . . . . ?
C26 C4 C42 C39 -1.2(2) . . . . ?
C26 C68 C5 C39 -0.2(3) . . . . ?
C28 C26 C68 C5 -179.10(18) . . . . ?
C30 P1 N2 Mg1 -102.93(9) . . . . ?
C30 P1 N2 C1 72.47(14) . . . . ?
C30 P1 C12 C50 -178.25(12) . . . . ?
C30 P1 C12 C62 56.38(14) . . . . ?
C30 P1 C16 C8 143.54(16) . . . . ?
C30 C38 C53 C29 -56.6(2) . . . . ?
C30 C48 C59 C29 55.6(2) . . . . ?
C32 P2 N3 Mg2 20.57(11) . . . . ?
C32 P2 N3 C20 -170.96(14) . . . . ?
C32 P2 C18 C46 -94.07(13) . . . . ?
C32 P2 C18 C66 29.98(15) . . . . ?
C32 P2 C22 C49 82.15(15) . . . . ?
C32 P2 C22 C13 -42.20(17) . . . . ?
C34 C6 C32 P2 158.23(14) . . . . ?
C38 C30 C48 C59 -54.8(2) . . . . ?
C38 C53 C29 C59 56.4(3) . . . . ?
C40 C24 C52 C75 1.7(3) . . . . ?
C40 C24 C52 C7 -177.11(18) . . . . ?
C40 C74 C41 C75 1.1(3) . . . . ?
C42 C4 C26 C28 179.79(15) . . . . ?
C42 C4 C26 C68 0.7(2) . . . . ?
C42 C39 C5 C68 -0.3(3) . . . . ?
C46 C18 C66 C23 -56.5(2) . . . . ?
C46 C47 C3 C23 54.0(2) . . . . ?
C48 C30 C38 C53 54.9(2) . . . . ?
C50 C12 C62 C45 57.6(2) . . . . ?
C50 C19 C27 C45 -53.1(2) . . . . ?
C52 C24 C40 C70 178.44(17) . . . . ?
C52 C24 C40 C74 -1.2(3) . . . . ?
C52 C75 C41 C74 -0.5(3) . . . . ?
C54 O1 C14 C1 -172.75(14) . . . . ?
C54 O1 C14 C36 8.4(2) . . . . ?
C56 C20 C72 C25 -1.0(3) . . . . ?
C56 C57 C15 C25 -0.4(3) . . . . ?
C58 C42 C39 C5 -178.58(19) . . . . ?
C60 C8 C16 P1 157.13(14) . . . . ?
C62 C12 C50 C19 -57.89(19) . . . . ?
C62 C45 C27 C19 52.8(2) . . . . ?
C66 C18 C46 C47 55.3(2) . . . . ?
C66 C23 C3 C47 -55.7(3) . . . . ?
C68 C26 C28 C21 -57.3(2) . . . . ?
C68 C26 C28 C43 65.8(2) . . . . ?
C70 C40 C74 C41 -179.88(19) . . . . ?
C72 C20 C56 O2 -175.97(15) . . . . ?
C72 C20 C56 C57 2.0(3) . . . . ?
C72 C25 C15 C57 1.4(4) . . . . ?
C74 C40 C70 C51 65.4(2) . . . . ?
C74 C40 C70 C55 -57.1(2) . . . . ?
C75 C52 C7 C33 51.9(3) . . . . ?
C75 C52 C7 C17 -71.3(3) . . . . ?
C39 C42 C58 C31 55.3(3) . . . . ?
C39 C42 C58 C65 -69.5(2) . . . . ?
C11 O2 C56 C20 -176.94(16) . . . . ?
C11 O2 C56 C57 5.1(3) . . . . ?
C49 C22 C13 C63 53.3(3) . . . . ?
C13 C22 C49 C2 -52.9(3) . . . . ?
C53 C29 C59 C48 -55.7(3) . . . . ?
C7 C52 C75 C41 178.0(2) . . . . ?
C63 C61 C2 C49 -57.0(3) . . . . ?
C2 C61 C63 C13 57.5(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 386 electrons were 
found in a volume of 1633Å³ in 2 voids per unit cell. 
This is consistent with the presence of 1[C7H8], 1[C7H8] per Formula Unit 
which account for 400 electrons per unit cell.
;
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 -0.018 0.000 0.500 817 193 '4 toluene'
2 -0.025 0.500 0.000 816 193 '4 toluene'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
