# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_xstr1089
_database_code_depnum_ccdc_archive 'CCDC 2016829'
loop_
_audit_author_name
_audit_author_address
'Clare Bakewell'
;University College London
United Kingdom
;
_audit_update_record             
;
2020-07-16 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C148 H123.52 Mg2 N4 O0.48'
_chemical_formula_sum            'C168 H145 Mg2 N5 O0.25'
_chemical_formula_weight         2286.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C162 H140 N4 Mg2'
_chemical_oxdiff_usercomment     CB-145
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'

_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                   23.3074(3)
_cell_length_b                   23.7367(2)
_cell_length_c                   24.8704(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.7680(10)
_cell_angle_gamma                90
_cell_volume                     12778.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29272
_cell_measurement_temperature    154.4(8)
_cell_measurement_theta_max      72.5770
_cell_measurement_theta_min      4.1420
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 9 -11 0.0616
-12 6 -2 0.0818
9 -9 5 0.0820
11 8 -11 0.0551
9 -11 -10 0.0433
3 0 -16 0.0505
-10 -10 9 0.0366
11 -7 4 0.0880
-8 11 9 0.0470
-2 0 16 0.0551
5 5 11 0.0799
6 -4 10 0.0740
-6 -2 -11 0.0732

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.093
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.7185 9.2280 -11.0302 -0.7610 0.4463 0.4709
-12.2298 6.2786 -1.5307 0.4588 -0.2716 0.8460
9.2145 -8.7731 4.6354 -0.2330 0.1391 -0.9625
10.8479 8.4692 -10.7347 -0.7983 0.4685 0.3784
8.8735 -10.6652 -9.8057 -0.7635 -0.4864 -0.4248
2.5825 0.4481 -15.7830 -0.6879 -0.4404 0.5770
-9.6850 -10.3410 9.4587 0.6967 -0.5543 -0.4554
10.8643 -6.9564 3.6425 -0.3284 0.2585 -0.9085
-8.3994 11.4746 8.8659 0.7130 0.5106 0.4806
-1.8201 -0.4993 15.5909 0.6500 0.4631 -0.6026
5.3300 4.7187 11.1414 0.2198 0.8495 -0.4797
6.3568 -4.2685 10.4383 0.1156 0.4419 -0.8896
-5.9469 -1.5040 -11.3480 -0.1896 -0.7307 0.6559

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            92563
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.790
_diffrn_reflns_theta_min         3.724
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      154.4(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -11.00   1.00   10.00    --  -42.62  77.00-120.00   51
  2  ω    -85.00 -47.00   1.00   10.00    --  -42.62 125.00 -30.00   38
  3  ω   -111.00 -18.00   1.00   10.00    --  -42.62 -38.00   0.00   93
  4  ω     -7.00  30.00   1.00   10.00    --  -42.62  77.00-120.00   37
  5  ω   -116.00 -22.00   1.00   10.00    --  -42.62 -57.00 120.00   94
  6  ω     27.00  53.00   1.00   10.00    --   42.62-125.00 -30.00   26
  7  ω     39.00 113.00   1.00   30.00    --  104.49-125.00-120.00   74
  8  ω     36.00  70.00   1.00   30.00    --  104.49 -95.00  90.00   34
  9  ω     29.00  65.00   1.00   30.00    --  104.49 -77.00 150.00   36
 10  ω     41.00 113.00   1.00   30.00    --  104.49-125.00   0.00   72
 11  ω    106.00 150.00   1.00   30.00    --  104.49  77.00-150.00   44
 12  ω     36.00  95.00   1.00   30.00    --  104.49 -45.00-150.00   59
 13  ω    103.00 178.00   1.00   30.00    --  104.49  77.00   0.00   75
 14  ω     33.00 130.00   1.00   30.00    --  104.49 -45.00 -60.00   97
 15  ω    107.00 166.00   1.00   30.00    --  104.49  77.00-120.00   59
 16  ω     83.00 178.00   1.00   30.00    --  104.49  30.00 -30.00   95
 17  ω     41.00 126.00   1.00   30.00    --  104.49-143.00-168.98   85
 18  ω     69.00 113.00   1.00   30.00    --  104.49-125.00 -60.00   44
 19  ω     65.00 108.00   1.00   30.00    --  104.49-106.00  42.01   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0400499000
_diffrn_orient_matrix_UB_12      0.0041164000
_diffrn_orient_matrix_UB_13      0.0371458000
_diffrn_orient_matrix_UB_21      0.0419809000
_diffrn_orient_matrix_UB_22      0.0473228000
_diffrn_orient_matrix_UB_23      0.0361180000
_diffrn_orient_matrix_UB_31      -0.0412278000
_diffrn_orient_matrix_UB_32      0.0441909000
_diffrn_orient_matrix_UB_33      -0.0420466000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19811
_reflns_number_total             25118
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1452
_refine_ls_number_reflns         25118
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.043
_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)+(0.0686P)²+5.0648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
HA \\sim OB \\sim O0AA \\sim H: within 1A with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Others
 Sof(O0AA)=Sof(OB)=1-FVAR(1)
 Sof(H)=Sof(HA)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C110(H110), C114(H114), C118(H118), C77(H77), C79(H79), C36(H36),
 C44(H44), C120(H120), C106(H106), C107(H107), C39(H39), C5(H5), C55(H55),
 C61(H61), C105(H105), C27(H27), C46(H46), C3(H3), C103(H103), C125(H125),
 C94(H94), C111(H111), C131(H131), C37(H37), C23(H23), C97(H97), C104(H104),
 C129(H129), C57(H57), C113(H113), C10(H10), C60(H60), C29(H29), C54(H54),
 C26(H26), C14(H14), C101(H101), C59(H59), C135(H135), C64(H64), C33(H33),
 C148(H148), C51(H51), C58(H58), C24(H24), C84(H84), C128(H128), C16(H16),
 C70(H70), C98(H98), C68(H68), C133(H133), C126(H126), C20(H20), C132(H132),
 C25(H25), C18(H18), C127(H127), C74(H74), C19(H19), C134(H134), C142(H142),
 C88(H88), C90(H90), C32(H32), C52(H52), C53(H53), C12(H12), C93(H93),
 C100(H100), C31(H31), C13(H13), C30(H30), C11(H11), C65(H65), C17(H17),
 C99(H99), C71(H71), C147(H147), C67(H67), C87(H87), C92(H92), C144(H144),
 C86(H86), C66(H66), C85(H85), C73(H73), C138(H138), C72(H72), C91(H91),
 C141(H141), C140(H140), C139(H139), C146(H146), C145(H145)
4.b Idealised Me refined as rotating group:
 C122(H12A,H12B,H12C), C81(H81A,H81B,H81C), C7(H7A,H7B,H7C), C41(H41A,H41B,
 H41C), C48(H48A,H48B,H48C), C115(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Mg1 Mg 0.21493(3) 0.29495(2) 0.40112(2) 0.02505(12) Uani 1 1 d . . . . .
Mg2 Mg 0.16539(3) 0.24848(2) 0.47737(3) 0.03313(15) Uani 1 1 d . . . . .
N2 N 0.21315(6) 0.35664(6) 0.34231(6) 0.0226(3) Uani 1 1 d . . . . .
N1 N 0.28345(6) 0.28765(5) 0.36801(6) 0.0219(3) Uani 1 1 d . . . . .
N4 N 0.13693(7) 0.25553(6) 0.54694(6) 0.0230(3) Uani 1 1 d . . . . .
N3 N 0.13910(6) 0.17327(5) 0.50388(6) 0.0223(3) Uani 1 1 d . . . . .
C34 C 0.26270(7) 0.33380(6) 0.33580(7) 0.0216(3) Uani 1 1 d . . . . .
C108 C 0.12621(7) 0.20004(7) 0.54528(7) 0.0219(3) Uani 1 1 d . . . . .
C75 C 0.14729(8) 0.11409(7) 0.50193(7) 0.0219(3) Uani 1 1 d . . . . .
C1 C 0.34163(8) 0.26148(7) 0.37992(7) 0.0226(3) Uani 1 1 d . . . . .
C35 C 0.29246(8) 0.35699(7) 0.29688(7) 0.0234(3) Uani 1 1 d . . . . .
C109 C 0.10345(8) 0.17003(7) 0.58646(7) 0.0231(3) Uani 1 1 d . . . . .
C80 C 0.11092(8) 0.08391(7) 0.45195(7) 0.0232(3) Uani 1 1 d . . . . .
C9 C 0.41446(8) 0.35468(7) 0.49464(8) 0.0271(4) Uani 1 1 d . . . . .
C117 C 0.15212(8) 0.33117(7) 0.61780(7) 0.0257(3) Uani 1 1 d . . . . .
C116 C 0.11213(8) 0.29550(7) 0.57500(7) 0.0238(3) Uani 1 1 d . . . . .
C124 C 0.24712(8) 0.28893(7) 0.69528(8) 0.0285(4) Uani 1 1 d . . . . .
C76 C 0.19572(8) 0.08575(7) 0.54564(7) 0.0245(3) Uani 1 1 d . . . . .
C42 C 0.17567(8) 0.39979(7) 0.30624(7) 0.0238(3) Uani 1 1 d . . . . .
C43 C 0.13731(8) 0.38896(7) 0.24830(8) 0.0261(3) Uani 1 1 d . . . . .
C2 C 0.34263(8) 0.20409(7) 0.36601(7) 0.0250(3) Uani 1 1 d . . . . .
C47 C 0.17250(8) 0.45303(7) 0.33033(8) 0.0283(4) Uani 1 1 d . . . . .
C22 C 0.28277(8) 0.11339(7) 0.34699(8) 0.0288(4) Uani 1 1 d . . . . .
C121 C 0.04779(8) 0.30497(7) 0.55567(7) 0.0271(4) Uani 1 1 d . . . . .
C40 C 0.30838(8) 0.32210(7) 0.25960(8) 0.0285(4) Uani 1 1 d . . . . .
H40 H 0.301161 0.283547 0.259330 0.034 Uiso 1 1 calc R . . . .
C95 C 0.05981(8) 0.11259(7) 0.40232(7) 0.0245(3) Uani 1 1 d . . . . .
C8 C 0.40080(8) 0.35032(7) 0.42969(7) 0.0256(3) Uani 1 1 d . . . . .
C6 C 0.39819(8) 0.28883(7) 0.41120(7) 0.0242(3) Uani 1 1 d . . . . .
C110 C 0.05607(9) 0.13086(7) 0.56705(8) 0.0296(4) Uani 1 1 d . . . . .
H110 H 0.035763 0.124757 0.527560 0.036 Uiso 1 1 calc R . . . .
C102 C 0.06146(8) 0.09432(7) 0.34378(7) 0.0252(3) Uani 1 1 d . . . . .
C114 C 0.13304(9) 0.17890(8) 0.64548(8) 0.0299(4) Uani 1 1 d . . . . .
H114 H 0.164014 0.205919 0.658873 0.036 Uiso 1 1 calc R . . . .
C78 C 0.16851(8) -0.00196(7) 0.49121(8) 0.0282(4) Uani 1 1 d . . . . .
C118 C 0.12702(9) 0.37459(7) 0.64014(8) 0.0294(4) Uani 1 1 d . . . . .
H118 H 0.153723 0.398457 0.667844 0.035 Uiso 1 1 calc R . . . .
C77 C 0.20478(8) 0.02829(7) 0.53954(8) 0.0276(4) Uani 1 1 d . . . . .
H77 H 0.236163 0.009736 0.568855 0.033 Uiso 1 1 calc R . . . .
C56 C 0.07286(9) 0.30079(7) 0.22795(8) 0.0289(4) Uani 1 1 d . . . . .
C82 C 0.24199(8) 0.11844(7) 0.59616(7) 0.0269(4) Uani 1 1 d . . . . .
C15 C 0.44375(8) 0.38776(7) 0.41111(8) 0.0294(4) Uani 1 1 d . . . . .
C119 C 0.06415(9) 0.38346(7) 0.62272(8) 0.0315(4) Uani 1 1 d . . . . .
C96 C -0.00443(8) 0.10534(7) 0.40409(7) 0.0281(4) Uani 1 1 d . . . . .
C49 C 0.12945(8) 0.32930(7) 0.22353(7) 0.0270(4) Uani 1 1 d . . . . .
C50 C 0.13042(9) 0.32594(7) 0.16224(8) 0.0305(4) Uani 1 1 d . . . . .
C79 C 0.12217(8) 0.02691(7) 0.44779(8) 0.0267(3) Uani 1 1 d . . . . .
H79 H 0.097866 0.007341 0.414811 0.032 Uiso 1 1 calc R . . . .
C62 C 0.21061(9) 0.46643(8) 0.39347(8) 0.0316(4) Uani 1 1 d . . . . .
C21 C 0.28509(8) 0.17343(7) 0.32632(8) 0.0272(4) Uani 1 1 d . . . . .
C36 C 0.30514(9) 0.41431(7) 0.29733(8) 0.0296(4) Uani 1 1 d . . . . .
H36 H 0.294827 0.438259 0.321952 0.035 Uiso 1 1 calc R . . . .
C44 C 0.10164(8) 0.43232(7) 0.21481(8) 0.0306(4) Uani 1 1 d . . . . .
H44 H 0.078816 0.425592 0.175850 0.037 Uiso 1 1 calc R . . . .
C120 C 0.02529(9) 0.34809(8) 0.58031(8) 0.0312(4) Uani 1 1 d . . . . .
H120 H -0.017188 0.353401 0.567973 0.037 Uiso 1 1 calc R . . . .
C106 C 0.11831(9) 0.08900(8) 0.27984(8) 0.0341(4) Uani 1 1 d . . . . .
H106 H 0.154545 0.095243 0.273240 0.041 Uiso 1 1 calc R . . . .
C45 C 0.09880(9) 0.48533(8) 0.23733(8) 0.0332(4) Uani 1 1 d . . . . .
C130 C 0.25530(9) 0.38046(8) 0.64506(8) 0.0312(4) Uani 1 1 d . . . . .
C28 C 0.28053(9) 0.17747(7) 0.26342(8) 0.0319(4) Uani 1 1 d . . . . .
C107 C 0.11507(8) 0.10326(8) 0.33296(8) 0.0304(4) Uani 1 1 d . . . . .
H107 H 0.149363 0.119033 0.361649 0.036 Uiso 1 1 calc R . . . .
C4 C 0.45408(9) 0.20094(8) 0.41467(8) 0.0322(4) Uani 1 1 d . . . . .
C123 C 0.22194(8) 0.32382(7) 0.63975(8) 0.0279(4) Uani 1 1 d . . . . .
C136 C 0.00329(9) 0.27377(8) 0.50259(8) 0.0316(4) Uani 1 1 d . . . . .
C39 C 0.33497(9) 0.34463(8) 0.22286(8) 0.0320(4) Uani 1 1 d . . . . .
H39 H 0.344438 0.320947 0.197521 0.038 Uiso 1 1 calc R . . . .
C5 C 0.45277(9) 0.25800(8) 0.42674(8) 0.0308(4) Uani 1 1 d . . . . .
H5 H 0.489993 0.276392 0.446043 0.037 Uiso 1 1 calc R . . . .
C89 C 0.29206(9) 0.14162(8) 0.57693(8) 0.0313(4) Uani 1 1 d . . . . .
C55 C 0.17730(9) 0.35239(8) 0.15019(8) 0.0329(4) Uani 1 1 d . . . . .
H55 H 0.204283 0.376356 0.177550 0.040 Uiso 1 1 calc R . . . .
C61 C 0.07805(9) 0.24774(7) 0.25293(8) 0.0312(4) Uani 1 1 d . . . . .
H61 H 0.116925 0.231422 0.269720 0.037 Uiso 1 1 calc R . . . .
C105 C 0.06754(10) 0.06553(8) 0.23691(8) 0.0354(4) Uani 1 1 d . . . . .
H105 H 0.069378 0.056069 0.201302 0.043 Uiso 1 1 calc R . . . .
C27 C 0.27513(9) 0.10523(8) 0.39932(9) 0.0349(4) Uani 1 1 d . . . . .
H27 H 0.271798 0.136329 0.420716 0.042 Uiso 1 1 calc R . . . .
C38 C 0.34771(9) 0.40165(8) 0.22312(8) 0.0340(4) Uani 1 1 d . . . . .
C46 C 0.13354(9) 0.49407(8) 0.29537(9) 0.0341(4) Uani 1 1 d . . . . .
H46 H 0.130784 0.528714 0.311714 0.041 Uiso 1 1 calc R . . . .
C3 C 0.39842(8) 0.17485(7) 0.38517(8) 0.0297(4) Uani 1 1 d . . . . .
H3 H 0.398093 0.136418 0.377800 0.036 Uiso 1 1 calc R . . . .
C103 C 0.01119(9) 0.07044(8) 0.30046(8) 0.0314(4) Uani 1 1 d . . . . .
H103 H -0.025062 0.063769 0.306895 0.038 Uiso 1 1 calc R . . . .
C125 C 0.22112(9) 0.28975(9) 0.73702(9) 0.0359(4) Uani 1 1 d . . . . .
H125 H 0.187441 0.313046 0.732016 0.043 Uiso 1 1 calc R . . . .
C94 C 0.29387(10) 0.19883(8) 0.56555(8) 0.0366(4) Uani 1 1 d . . . . .
H94 H 0.265155 0.222780 0.571425 0.044 Uiso 1 1 calc R . . . .
C111 C 0.03893(10) 0.10072(8) 0.60657(9) 0.0369(4) Uani 1 1 d . . . . .
H111 H 0.006386 0.075230 0.593214 0.044 Uiso 1 1 calc R . . . .
C69 C 0.17083(9) 0.48954(8) 0.42538(9) 0.0372(4) Uani 1 1 d . . . . .
C131 C 0.30586(9) 0.39600(8) 0.69275(9) 0.0362(4) Uani 1 1 d . . . . .
H131 H 0.320413 0.371960 0.724477 0.043 Uiso 1 1 calc R . . . .
C37 C 0.33297(9) 0.43586(8) 0.26139(9) 0.0353(4) Uani 1 1 d . . . . .
H37 H 0.342007 0.474128 0.262898 0.042 Uiso 1 1 calc R . . . .
C63 C 0.26653(9) 0.50432(8) 0.40215(9) 0.0368(4) Uani 1 1 d . . . . .
C23 C 0.28908(9) 0.06610(8) 0.31668(9) 0.0352(4) Uani 1 1 d . . . . .
H23 H 0.294540 0.070514 0.281732 0.042 Uiso 1 1 calc R . . . .
C83 C 0.26438(10) 0.08586(8) 0.65330(8) 0.0353(4) Uani 1 1 d . . . . .
C97 C -0.02169(9) 0.05804(9) 0.42737(9) 0.0358(4) Uani 1 1 d . . . . .
H97 H 0.008093 0.031358 0.446535 0.043 Uiso 1 1 calc R . . . .
C104 C 0.01451(10) 0.05633(9) 0.24727(8) 0.0377(4) Uani 1 1 d . . . . .
H104 H -0.019655 0.040499 0.218497 0.045 Uiso 1 1 calc R . . . .
C137 C -0.05977(9) 0.26139(9) 0.50638(9) 0.0386(5) Uani 1 1 d . . . . .
C129 C 0.29872(9) 0.25474(9) 0.70493(9) 0.0377(4) Uani 1 1 d . . . . .
H129 H 0.317384 0.253952 0.677744 0.045 Uiso 1 1 calc R . . . .
C57 C 0.01373(9) 0.32366(8) 0.20350(10) 0.0398(5) Uani 1 1 d . . . . .
H57 H 0.008668 0.359269 0.186787 0.048 Uiso 1 1 calc R . . . .
C143 C 0.00152(10) 0.30640(8) 0.44938(8) 0.0390(5) Uani 1 1 d . . . . .
C112 C 0.06978(10) 0.10812(8) 0.66588(9) 0.0371(4) Uani 1 1 d . . . . .
C113 C 0.11651(10) 0.14752(9) 0.68459(9) 0.0380(4) Uani 1 1 d . . . . .
H113 H 0.137306 0.153164 0.724090 0.046 Uiso 1 1 calc R . . . .
C10 C 0.36797(10) 0.36988(9) 0.51361(9) 0.0391(4) Uani 1 1 d . . . . .
H10 H 0.328737 0.377533 0.486591 0.047 Uiso 1 1 calc R . . . .
C60 C 0.02695(10) 0.21860(8) 0.25348(9) 0.0387(4) Uani 1 1 d . . . . .
H60 H 0.031759 0.183199 0.270607 0.046 Uiso 1 1 calc R . . . .
C29 C 0.22438(10) 0.19095(8) 0.22003(9) 0.0391(5) Uani 1 1 d . . . . .
H29 H 0.189340 0.195272 0.229093 0.047 Uiso 1 1 calc R . . . .
C54 C 0.18461(11) 0.34365(9) 0.09789(9) 0.0403(5) Uani 1 1 d . . . . .
H54 H 0.216878 0.361054 0.090841 0.048 Uiso 1 1 calc R . . . .
C122 C 0.03821(11) 0.43049(9) 0.64788(10) 0.0444(5) Uani 1 1 d . . . . .
H12A H 0.071227 0.448703 0.678385 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.009195 0.415253 0.663102 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.017736 0.457406 0.618118 0.067 Uiso 1 1 calc GR . . . .
C26 C 0.27240(10) 0.05144(9) 0.42012(11) 0.0447(5) Uani 1 1 d . . . . .
H26 H 0.266392 0.046724 0.454785 0.054 Uiso 1 1 calc R . . . .
C14 C 0.47306(10) 0.34418(9) 0.53579(9) 0.0406(5) Uani 1 1 d . . . . .
H14 H 0.505338 0.334755 0.524024 0.049 Uiso 1 1 calc R . . . .
C101 C -0.05000(10) 0.14517(9) 0.37658(10) 0.0412(5) Uani 1 1 d . . . . .
H101 H -0.039466 0.177651 0.361445 0.049 Uiso 1 1 calc R . . . .
C59 C -0.03094(10) 0.24181(9) 0.22878(10) 0.0418(5) Uani 1 1 d . . . . .
H59 H -0.065409 0.222228 0.229008 0.050 Uiso 1 1 calc R . . . .
C81 C 0.17927(11) -0.06386(8) 0.48488(9) 0.0393(5) Uani 1 1 d . . . . .
H81A H 0.200047 -0.068661 0.458304 0.059 Uiso 1 1 calc GR . . . .
H81B H 0.140313 -0.083162 0.470390 0.059 Uiso 1 1 calc GR . . . .
H81C H 0.204299 -0.079141 0.521907 0.059 Uiso 1 1 calc GR . . . .
C135 C 0.23455(11) 0.41755(9) 0.59810(9) 0.0421(5) Uani 1 1 d . . . . .
H135 H 0.200648 0.407756 0.565332 0.051 Uiso 1 1 calc R . . . .
C64 C 0.27618(11) 0.53343(8) 0.35771(11) 0.0445(5) Uani 1 1 d . . . . .
H64 H 0.247332 0.530450 0.320124 0.053 Uiso 1 1 calc R . . . .
C33 C 0.33101(11) 0.17023(9) 0.24773(9) 0.0411(5) Uani 1 1 d . . . . .
H33 H 0.368927 0.160703 0.275965 0.049 Uiso 1 1 calc R . . . .
C148 C 0.02939(11) 0.28482(9) 0.41282(9) 0.0433(5) Uani 1 1 d . . . . .
H148 H 0.046481 0.248886 0.419621 0.052 Uiso 1 1 calc R . . . .
C51 C 0.08939(11) 0.29201(9) 0.11962(9) 0.0427(5) Uani 1 1 d . . . . .
H51 H 0.056935 0.274535 0.126307 0.051 Uiso 1 1 calc R . . . .
C58 C -0.03750(10) 0.29451(9) 0.20360(10) 0.0446(5) Uani 1 1 d . . . . .
H58 H -0.076578 0.310411 0.186648 0.053 Uiso 1 1 calc R . . . .
C24 C 0.28731(10) 0.01226(8) 0.33807(11) 0.0446(5) Uani 1 1 d . . . . .
H24 H 0.292027 -0.019046 0.317604 0.054 Uiso 1 1 calc R . . . .
C84 C 0.22220(12) 0.05542(10) 0.66910(10) 0.0462(5) Uani 1 1 d . . . . .
H84 H 0.181564 0.052255 0.643218 0.055 Uiso 1 1 calc R . . . .
C128 C 0.32256(11) 0.22194(10) 0.75438(10) 0.0479(5) Uani 1 1 d . . . . .
H128 H 0.357330 0.199798 0.760469 0.057 Uiso 1 1 calc R . . . .
C16 C 0.46958(12) 0.37153(10) 0.37172(10) 0.0460(5) Uani 1 1 d . . . . .
H16 H 0.461803 0.335621 0.355684 0.055 Uiso 1 1 calc R . . . .
C70 C 0.16582(10) 0.54695(9) 0.43414(11) 0.0472(5) Uani 1 1 d . . . . .
H70 H 0.186078 0.572672 0.419167 0.057 Uiso 1 1 calc R . . . .
C98 C -0.08194(11) 0.04967(11) 0.42277(11) 0.0488(5) Uani 1 1 d . . . . .
H98 H -0.092342 0.017626 0.438676 0.059 Uiso 1 1 calc R . . . .
C68 C 0.31013(10) 0.51052(11) 0.45786(11) 0.0503(6) Uani 1 1 d . . . . .
H68 H 0.305135 0.491338 0.488439 0.060 Uiso 1 1 calc R . . . .
C133 C 0.31488(11) 0.48342(9) 0.64796(12) 0.0489(6) Uani 1 1 d . . . . .
H133 H 0.335014 0.517480 0.649080 0.059 Uiso 1 1 calc R . . . .
C126 C 0.24440(11) 0.25640(10) 0.78629(9) 0.0454(5) Uani 1 1 d . . . . .
H126 H 0.226007 0.257209 0.813684 0.055 Uiso 1 1 calc R . . . .
C20 C 0.45414(11) 0.44258(8) 0.43159(10) 0.0426(5) Uani 1 1 d . . . . .
H20 H 0.436161 0.455013 0.457161 0.051 Uiso 1 1 calc R . . . .
C132 C 0.33545(10) 0.44707(9) 0.69416(11) 0.0461(5) Uani 1 1 d . . . . .
H132 H 0.369583 0.456767 0.726758 0.055 Uiso 1 1 calc R . . . .
C25 C 0.27858(11) 0.00519(9) 0.38954(11) 0.0480(5) Uani 1 1 d . . . . .
H25 H 0.276875 -0.030856 0.403524 0.058 Uiso 1 1 calc R . . . .
C18 C 0.51808(11) 0.46187(10) 0.37778(11) 0.0501(6) Uani 1 1 d . . . . .
H18 H 0.543815 0.486048 0.367639 0.060 Uiso 1 1 calc R . . . .
C7 C 0.51379(10) 0.16845(9) 0.43065(11) 0.0462(5) Uani 1 1 d . . . . .
H7A H 0.544473 0.191664 0.424412 0.069 Uiso 1 1 calc GR . . . .
H7B H 0.507106 0.135277 0.407024 0.069 Uiso 1 1 calc GR . . . .
H7C H 0.527754 0.157736 0.470688 0.069 Uiso 1 1 calc GR . . . .
C127 C 0.29462(12) 0.22216(10) 0.79463(10) 0.0496(6) Uani 1 1 d . . . . .
H127 H 0.309708 0.199262 0.827233 0.060 Uiso 1 1 calc R . . . .
C74 C 0.13915(12) 0.45258(11) 0.44740(11) 0.0505(6) Uani 1 1 d . . . . .
H74 H 0.141373 0.414098 0.441441 0.061 Uiso 1 1 calc R . . . .
C19 C 0.49057(12) 0.47923(9) 0.41493(11) 0.0502(6) Uani 1 1 d . . . . .
H19 H 0.496437 0.515916 0.429047 0.060 Uiso 1 1 calc R . . . .
C41 C 0.37726(12) 0.42606(10) 0.18360(11) 0.0487(5) Uani 1 1 d . . . . .
H41A H 0.387290 0.396192 0.162575 0.073 Uiso 1 1 calc GR . . . .
H41B H 0.414275 0.445836 0.206257 0.073 Uiso 1 1 calc GR . . . .
H41C H 0.348999 0.451686 0.156840 0.073 Uiso 1 1 calc GR . . . .
C134 C 0.26386(12) 0.46881(9) 0.59970(11) 0.0499(6) Uani 1 1 d . . . . .
H134 H 0.249208 0.493317 0.568370 0.060 Uiso 1 1 calc R . . . .
C142 C -0.06209(11) 0.24023(11) 0.55730(11) 0.0520(6) Uani 1 1 d . . . . .
H142 H -0.025428 0.234836 0.588845 0.062 Uiso 1 1 calc R . . . .
C88 C 0.32450(12) 0.08960(10) 0.69299(10) 0.0505(6) Uani 1 1 d . . . . .
H88 H 0.353677 0.109705 0.683498 0.061 Uiso 1 1 calc R . . . .
C48 C 0.05879(11) 0.53116(9) 0.20025(10) 0.0467(5) Uani 1 1 d . . . . .
H48A H 0.042956 0.519310 0.160507 0.070 Uiso 1 1 calc GR . . . .
H48B H 0.082885 0.564782 0.204085 0.070 Uiso 1 1 calc GR . . . .
H48C H 0.025022 0.538618 0.212498 0.070 Uiso 1 1 calc GR . . . .
C90 C 0.33568(11) 0.10735(10) 0.56837(12) 0.0518(6) Uani 1 1 d . . . . .
H90 H 0.335599 0.068914 0.575585 0.062 Uiso 1 1 calc R . . . .
C32 C 0.32660(14) 0.17682(10) 0.19089(11) 0.0535(6) Uani 1 1 d . . . . .
H32 H 0.361268 0.171557 0.181428 0.064 Uiso 1 1 calc R . . . .
C52 C 0.09659(13) 0.28407(10) 0.06716(9) 0.0534(6) Uani 1 1 d . . . . .
H52 H 0.068803 0.261371 0.038950 0.064 Uiso 1 1 calc R . . . .
C53 C 0.14422(12) 0.30933(10) 0.05650(9) 0.0491(6) Uani 1 1 d . . . . .
H53 H 0.149176 0.303288 0.021524 0.059 Uiso 1 1 calc R . . . .
C12 C 0.43643(15) 0.36251(10) 0.61243(10) 0.0570(7) Uani 1 1 d . . . . .
H12 H 0.443709 0.364758 0.651746 0.068 Uiso 1 1 calc R . . . .
C93 C 0.33734(12) 0.22108(11) 0.54569(10) 0.0540(6) Uani 1 1 d . . . . .
H93 H 0.337432 0.259454 0.538173 0.065 Uiso 1 1 calc R . . . .
C100 C -0.11061(11) 0.13700(11) 0.37149(12) 0.0548(6) Uani 1 1 d . . . . .
H100 H -0.140520 0.163701 0.352666 0.066 Uiso 1 1 calc R . . . .
C31 C 0.27101(15) 0.19114(10) 0.14851(10) 0.0574(7) Uani 1 1 d . . . . .
H31 H 0.267963 0.196077 0.110453 0.069 Uiso 1 1 calc R . . . .
C13 C 0.48342(13) 0.34776(10) 0.59455(10) 0.0556(7) Uani 1 1 d . . . . .
H13 H 0.522481 0.340100 0.621871 0.067 Uiso 1 1 calc R . . . .
C30 C 0.22014(13) 0.19804(10) 0.16301(10) 0.0531(6) Uani 1 1 d . . . . .
H30 H 0.182393 0.207552 0.134516 0.064 Uiso 1 1 calc R . . . .
C11 C 0.37865(13) 0.37395(10) 0.57233(10) 0.0516(6) Uani 1 1 d . . . . .
H11 H 0.346848 0.384367 0.584376 0.062 Uiso 1 1 calc R . . . .
C65 C 0.32818(12) 0.56686(10) 0.36850(14) 0.0593(7) Uani 1 1 d . . . . .
H65 H 0.334375 0.585156 0.338031 0.071 Uiso 1 1 calc R . . . .
C17 C 0.50707(13) 0.40813(11) 0.35571(12) 0.0564(6) Uani 1 1 d . . . . .
H17 H 0.524846 0.396134 0.329832 0.068 Uiso 1 1 calc R . . . .
C99 C -0.12681(11) 0.08894(12) 0.39449(12) 0.0575(6) Uani 1 1 d . . . . .
H99 H -0.167553 0.083239 0.390891 0.069 Uiso 1 1 calc R . . . .
C71 C 0.13091(12) 0.56613(12) 0.46499(13) 0.0626(8) Uani 1 1 d . . . . .
H71 H 0.128023 0.604570 0.470767 0.075 Uiso 1 1 calc R . . . .
C147 C 0.03211(14) 0.31585(12) 0.36657(10) 0.0601(7) Uani 1 1 d . . . . .
H147 H 0.051177 0.300873 0.342888 0.072 Uiso 1 1 calc R . . . .
C67 C 0.36152(12) 0.54545(13) 0.46827(14) 0.0680(9) Uani 1 1 d . . . . .
H67 H 0.389992 0.549981 0.505833 0.082 Uiso 1 1 calc R . . . .
C115 C 0.05318(13) 0.07369(11) 0.70930(12) 0.0563(6) Uani 1 1 d . . . . .
H11A H 0.032946 0.097383 0.728119 0.084 Uiso 1 1 calc GR . . . .
H11B H 0.090098 0.058283 0.737664 0.084 Uiso 1 1 calc GR . . . .
H11C H 0.025986 0.043593 0.689631 0.084 Uiso 1 1 calc GR . . . .
C87 C 0.34185(16) 0.06354(12) 0.74709(11) 0.0739(10) Uani 1 1 d . . . . .
H87 H 0.382465 0.066115 0.773154 0.089 Uiso 1 1 calc R . . . .
C92 C 0.38018(14) 0.18637(14) 0.53717(13) 0.0698(9) Uani 1 1 d . . . . .
H92 H 0.409294 0.200845 0.523508 0.084 Uiso 1 1 calc R . . . .
C144 C -0.02459(16) 0.35979(10) 0.43739(10) 0.0661(8) Uani 1 1 d . . . . .
H144 H -0.043789 0.375055 0.460827 0.079 Uiso 1 1 calc R . . . .
C86 C 0.29907(19) 0.03410(13) 0.76191(11) 0.0767(10) Uani 1 1 d . . . . .
H86 H 0.310438 0.017382 0.798201 0.092 Uiso 1 1 calc R . . . .
C66 C 0.37011(13) 0.57299(12) 0.42344(16) 0.0690(8) Uani 1 1 d . . . . .
H66 H 0.404556 0.595845 0.430530 0.083 Uiso 1 1 calc R . . . .
C85 C 0.23981(16) 0.02958(12) 0.72304(12) 0.0664(8) Uani 1 1 d . . . . .
H85 H 0.210991 0.009076 0.732679 0.080 Uiso 1 1 calc R . . . .
C73 C 0.10417(14) 0.47179(14) 0.47816(13) 0.0656(7) Uani 1 1 d . . . . .
H73 H 0.083242 0.446332 0.492712 0.079 Uiso 1 1 calc R . . . .
C138 C -0.11500(11) 0.26754(14) 0.45997(12) 0.0655(8) Uani 1 1 d . . . . .
H138 H -0.114995 0.280832 0.424795 0.079 Uiso 1 1 calc R . . . .
C72 C 0.10054(14) 0.52849(15) 0.48707(13) 0.0689(8) Uani 1 1 d . . . . .
H72 H 0.077485 0.541486 0.508071 0.083 Uiso 1 1 calc R . . . .
C91 C 0.37954(14) 0.12955(14) 0.54916(15) 0.0736(9) Uani 1 1 d . . . . .
H91 H 0.409037 0.105903 0.544244 0.088 Uiso 1 1 calc R . . . .
C141 C -0.11753(13) 0.22686(14) 0.56255(15) 0.0688(8) Uani 1 1 d . . . . .
H141 H -0.117866 0.212813 0.597340 0.083 Uiso 1 1 calc R . . . .
C140 C -0.17227(13) 0.23438(15) 0.51618(16) 0.0760(9) Uani 1 1 d . . . . .
H140 H -0.209775 0.226125 0.519596 0.091 Uiso 1 1 calc R . . . .
C139 C -0.17078(12) 0.25394(18) 0.46553(16) 0.0841(11) Uani 1 1 d . . . . .
H139 H -0.207586 0.258385 0.433917 0.101 Uiso 1 1 calc R . . . .
C146 C 0.00647(19) 0.36888(13) 0.35584(12) 0.0823(11) Uani 1 1 d . . . . .
H146 H 0.008525 0.390069 0.325147 0.099 Uiso 1 1 calc R . . . .
C145 C -0.0223(2) 0.39045(12) 0.39091(12) 0.0886(12) Uani 1 1 d . . . . .
H145 H -0.040343 0.425978 0.383214 0.106 Uiso 1 1 calc R . . . .
H136 H 0.0195(9) 0.2369(9) 0.4994(8) 0.023(5) Uiso 1 1 d . . . . .
H82 H 0.2217(9) 0.1502(9) 0.6033(8) 0.024(5) Uiso 1 1 d . . . . .
H49 H 0.1661(10) 0.3080(9) 0.2485(9) 0.028(5) Uiso 1 1 d . . . . .
H21 H 0.2501(10) 0.1921(9) 0.3301(9) 0.026(5) Uiso 1 1 d . . . . .
H123 H 0.2338(10) 0.3020(9) 0.6114(9) 0.033(5) Uiso 1 1 d . . . . .
H95 H 0.0684(9) 0.1540(9) 0.4056(9) 0.026(5) Uiso 1 1 d . . . . .
H8 H 0.3597(10) 0.3673(9) 0.4131(9) 0.029(5) Uiso 1 1 d . . . . .
H62 H 0.2268(11) 0.4323(10) 0.4107(10) 0.038(6) Uiso 1 1 d . . . . .
H H 0.226(3) 0.303(2) 0.480(3) 0.062(6) Uiso 0.761(7) 1 d . U P A 1
HA H 0.181(3) 0.231(2) 0.405(3) 0.079(7) Uiso 0.761(7) 1 d . U P A 1
O0AA O 0.2170(5) 0.3175(5) 0.4801(6) 0.070(3) Uani 0.239(7) 1 d . U P A 2
OB O 0.1577(5) 0.2400(5) 0.3983(5) 0.078(3) Uani 0.239(7) 1 d . 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 N2 2.0593(15) . ?
Mg1 N1 2.0577(15) . ?
Mg1 O0AA 2.019(14) . ?
Mg1 OB 1.848(13) . ?
Mg2 N4 2.0768(15) . ?
Mg2 N3 2.0729(14) . ?
Mg2 O0AA 2.019(13) . ?
Mg2 OB 1.918(12) . ?
N2 C34 1.339(2) . ?
N2 C42 1.427(2) . ?
N1 C34 1.337(2) . ?
N1 C1 1.419(2) . ?
N4 C108 1.338(2) . ?
N4 C116 1.422(2) . ?
N3 C108 1.335(2) . ?
N3 C75 1.421(2) . ?
C34 C35 1.490(2) . ?
C108 C109 1.497(2) . ?
C75 C80 1.412(2) . ?
C75 C76 1.414(2) . ?
C1 C2 1.408(2) . ?
C1 C6 1.416(2) . ?
C35 C40 1.392(2) . ?
C35 C36 1.391(2) . ?
C109 C110 1.386(2) . ?
C109 C114 1.387(2) . ?
C80 C95 1.522(2) . ?
C80 C79 1.389(2) . ?
C9 C8 1.530(2) . ?
C9 C10 1.381(3) . ?
C9 C14 1.392(3) . ?
C117 C116 1.408(2) . ?
C117 C118 1.398(2) . ?
C117 C123 1.523(2) . ?
C116 C121 1.413(2) . ?
C124 C123 1.529(3) . ?
C124 C125 1.383(3) . ?
C124 C129 1.396(3) . ?
C76 C77 1.397(2) . ?
C76 C82 1.529(2) . ?
C42 C43 1.409(2) . ?
C42 C47 1.412(2) . ?
C43 C49 1.528(2) . ?
C43 C44 1.389(2) . ?
C2 C21 1.523(2) . ?
C2 C3 1.393(2) . ?
C47 C62 1.524(2) . ?
C47 C46 1.394(2) . ?
C22 C21 1.523(2) . ?
C22 C27 1.391(3) . ?
C22 C23 1.390(3) . ?
C121 C120 1.392(3) . ?
C121 C136 1.533(2) . ?
C40 C39 1.388(3) . ?
C95 C102 1.533(2) . ?
C95 C96 1.524(3) . ?
C8 C6 1.525(2) . ?
C8 C15 1.533(3) . ?
C6 C5 1.392(2) . ?
C110 C111 1.389(3) . ?
C102 C107 1.389(3) . ?
C102 C103 1.385(2) . ?
C114 C113 1.389(3) . ?
C78 C77 1.386(3) . ?
C78 C79 1.392(2) . ?
C78 C81 1.509(2) . ?
C118 C119 1.382(3) . ?
C56 C49 1.522(3) . ?
C56 C61 1.389(2) . ?
C56 C57 1.394(3) . ?
C82 C89 1.519(3) . ?
C82 C83 1.530(2) . ?
C15 C16 1.381(3) . ?
C15 C20 1.385(3) . ?
C119 C120 1.389(3) . ?
C119 C122 1.511(3) . ?
C96 C97 1.389(3) . ?
C96 C101 1.397(3) . ?
C49 C50 1.535(3) . ?
C50 C55 1.386(3) . ?
C50 C51 1.391(3) . ?
C62 C69 1.528(3) . ?
C62 C63 1.532(3) . ?
C21 C28 1.531(3) . ?
C36 C37 1.383(3) . ?
C44 C45 1.389(3) . ?
C106 C107 1.393(3) . ?
C106 C105 1.383(3) . ?
C45 C46 1.384(3) . ?
C45 C48 1.505(3) . ?
C130 C123 1.534(2) . ?
C130 C131 1.377(3) . ?
C130 C135 1.398(3) . ?
C28 C29 1.390(3) . ?
C28 C33 1.381(3) . ?
C4 C5 1.390(3) . ?
C4 C3 1.378(3) . ?
C4 C7 1.510(3) . ?
C136 C137 1.536(3) . ?
C136 C143 1.521(3) . ?
C39 C38 1.385(3) . ?
C89 C94 1.391(3) . ?
C89 C90 1.379(3) . ?
C55 C54 1.389(3) . ?
C61 C60 1.382(3) . ?
C105 C104 1.370(3) . ?
C27 C26 1.388(3) . ?
C38 C37 1.388(3) . ?
C38 C41 1.509(3) . ?
C103 C104 1.394(3) . ?
C125 C126 1.389(3) . ?
C94 C93 1.386(3) . ?
C111 C112 1.392(3) . ?
C69 C70 1.392(3) . ?
C69 C74 1.384(3) . ?
C131 C132 1.389(3) . ?
C63 C64 1.391(3) . ?
C63 C68 1.389(3) . ?
C23 C24 1.391(3) . ?
C83 C84 1.389(3) . ?
C83 C88 1.386(3) . ?
C97 C98 1.380(3) . ?
C137 C142 1.382(3) . ?
C137 C138 1.381(3) . ?
C129 C128 1.386(3) . ?
C57 C58 1.381(3) . ?
C143 C148 1.396(3) . ?
C143 C144 1.389(3) . ?
C112 C113 1.379(3) . ?
C112 C115 1.514(3) . ?
C10 C11 1.391(3) . ?
C60 C59 1.373(3) . ?
C29 C30 1.395(3) . ?
C54 C53 1.375(3) . ?
C26 C25 1.373(3) . ?
C14 C13 1.393(3) . ?
C101 C100 1.385(3) . ?
C59 C58 1.382(3) . ?
C135 C134 1.389(3) . ?
C64 C65 1.389(3) . ?
C33 C32 1.388(3) . ?
C148 C147 1.387(3) . ?
C51 C52 1.389(3) . ?
C24 C25 1.379(4) . ?
C84 C85 1.391(3) . ?
C128 C127 1.382(4) . ?
C16 C17 1.391(3) . ?
C70 C71 1.386(4) . ?
C98 C99 1.383(4) . ?
C68 C67 1.400(4) . ?
C133 C132 1.373(4) . ?
C133 C134 1.384(4) . ?
C126 C127 1.376(4) . ?
C20 C19 1.382(3) . ?
C18 C19 1.369(4) . ?
C18 C17 1.375(4) . ?
C74 C73 1.386(4) . ?
C142 C141 1.383(4) . ?
C88 C87 1.398(4) . ?
C90 C91 1.383(4) . ?
C32 C31 1.375(4) . ?
C52 C53 1.371(4) . ?
C12 C13 1.371(4) . ?
C12 C11 1.373(4) . ?
C93 C92 1.370(4) . ?
C100 C99 1.390(4) . ?
C31 C30 1.371(4) . ?
C65 C66 1.361(4) . ?
C71 C72 1.374(5) . ?
C147 C146 1.376(4) . ?
C67 C66 1.370(5) . ?
C87 C86 1.375(5) . ?
C92 C91 1.383(5) . ?
C144 C145 1.384(4) . ?
C86 C85 1.365(5) . ?
C73 C72 1.372(4) . ?
C138 C139 1.395(4) . ?
C141 C140 1.378(4) . ?
C140 C139 1.355(5) . ?
C146 C145 1.381(5) . ?

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
N1 Mg1 N2 65.78(6) . . ?
O0AA Mg1 N2 119.3(3) . . ?
O0AA Mg1 N1 132.0(3) . . ?
OB Mg1 N2 130.6(4) . . ?
OB Mg1 N1 125.5(3) . . ?
OB Mg1 O0AA 88.9(5) . . ?
N3 Mg2 N4 65.23(6) . . ?
O0AA Mg2 N4 106.1(4) . . ?
O0AA Mg2 N3 158.6(3) . . ?
OB Mg2 N4 157.8(3) . . ?
OB Mg2 N3 108.0(4) . . ?
OB Mg2 O0AA 87.0(5) . . ?
C34 N2 Mg1 90.40(10) . . ?
C34 N2 C42 124.69(14) . . ?
C42 N2 Mg1 143.45(12) . . ?
C34 N1 Mg1 90.51(10) . . ?
C34 N1 C1 126.07(14) . . ?
C1 N1 Mg1 140.95(11) . . ?
C108 N4 Mg2 90.49(10) . . ?
C108 N4 C116 124.52(14) . . ?
C116 N4 Mg2 140.94(11) . . ?
C108 N3 Mg2 90.75(10) . . ?
C108 N3 C75 124.63(14) . . ?
C75 N3 Mg2 141.37(11) . . ?
N2 C34 C35 124.00(14) . . ?
N1 C34 N2 113.32(15) . . ?
N1 C34 C35 122.68(15) . . ?
N4 C108 C109 123.83(15) . . ?
N3 C108 N4 113.53(15) . . ?
N3 C108 C109 122.63(14) . . ?
C80 C75 N3 119.15(14) . . ?
C80 C75 C76 118.87(15) . . ?
C76 C75 N3 121.55(15) . . ?
C2 C1 N1 118.28(15) . . ?
C2 C1 C6 118.81(15) . . ?
C6 C1 N1 122.47(14) . . ?
C40 C35 C34 121.08(15) . . ?
C36 C35 C34 120.31(16) . . ?
C36 C35 C40 118.62(16) . . ?
C110 C109 C108 121.31(15) . . ?
C110 C109 C114 119.32(16) . . ?
C114 C109 C108 119.24(15) . . ?
C75 C80 C95 121.38(14) . . ?
C79 C80 C75 119.42(15) . . ?
C79 C80 C95 119.20(15) . . ?
C10 C9 C8 119.74(16) . . ?
C10 C9 C14 118.42(18) . . ?
C14 C9 C8 121.84(18) . . ?
C116 C117 C123 121.46(15) . . ?
C118 C117 C116 119.11(16) . . ?
C118 C117 C123 119.42(15) . . ?
C117 C116 N4 119.79(15) . . ?
C117 C116 C121 118.90(15) . . ?
C121 C116 N4 120.84(15) . . ?
C125 C124 C123 122.84(17) . . ?
C125 C124 C129 117.95(18) . . ?
C129 C124 C123 119.21(17) . . ?
C75 C76 C82 120.60(15) . . ?
C77 C76 C75 119.40(15) . . ?
C77 C76 C82 119.71(15) . . ?
C43 C42 N2 121.35(15) . . ?
C43 C42 C47 118.93(15) . . ?
C47 C42 N2 119.46(15) . . ?
C42 C43 C49 121.13(15) . . ?
C44 C43 C42 119.31(16) . . ?
C44 C43 C49 119.28(15) . . ?
C1 C2 C21 122.06(15) . . ?
C3 C2 C1 119.76(16) . . ?
C3 C2 C21 118.00(15) . . ?
C42 C47 C62 121.45(15) . . ?
C46 C47 C42 119.02(16) . . ?
C46 C47 C62 119.53(16) . . ?
C27 C22 C21 118.63(16) . . ?
C23 C22 C21 123.26(18) . . ?
C23 C22 C27 118.10(18) . . ?
C116 C121 C136 120.66(16) . . ?
C120 C121 C116 119.53(16) . . ?
C120 C121 C136 119.30(16) . . ?
C39 C40 C35 120.25(16) . . ?
C80 C95 C102 110.85(14) . . ?
C80 C95 C96 114.08(14) . . ?
C96 C95 C102 111.49(14) . . ?
C9 C8 C15 112.06(14) . . ?
C6 C8 C9 110.65(14) . . ?
C6 C8 C15 114.95(15) . . ?
C1 C6 C8 121.98(15) . . ?
C5 C6 C1 118.70(15) . . ?
C5 C6 C8 119.30(15) . . ?
C109 C110 C111 120.02(18) . . ?
C107 C102 C95 118.81(15) . . ?
C103 C102 C95 122.86(16) . . ?
C103 C102 C107 118.32(17) . . ?
C109 C114 C113 120.11(17) . . ?
C77 C78 C79 117.78(16) . . ?
C77 C78 C81 121.56(16) . . ?
C79 C78 C81 120.65(16) . . ?
C119 C118 C117 122.63(16) . . ?
C78 C77 C76 122.12(16) . . ?
C61 C56 C49 120.08(16) . . ?
C61 C56 C57 117.13(18) . . ?
C57 C56 C49 122.58(16) . . ?
C76 C82 C83 113.62(15) . . ?
C89 C82 C76 108.37(14) . . ?
C89 C82 C83 116.00(16) . . ?
C16 C15 C8 123.87(17) . . ?
C16 C15 C20 117.38(19) . . ?
C20 C15 C8 118.59(18) . . ?
C118 C119 C120 117.59(17) . . ?
C118 C119 C122 121.56(17) . . ?
C120 C119 C122 120.84(18) . . ?
C97 C96 C95 122.87(16) . . ?
C97 C96 C101 117.78(18) . . ?
C101 C96 C95 119.09(17) . . ?
C43 C49 C50 113.88(14) . . ?
C56 C49 C43 111.14(15) . . ?
C56 C49 C50 112.38(14) . . ?
C55 C50 C49 119.63(16) . . ?
C55 C50 C51 118.16(19) . . ?
C51 C50 C49 121.84(18) . . ?
C80 C79 C78 122.37(16) . . ?
C47 C62 C69 112.09(15) . . ?
C47 C62 C63 114.09(17) . . ?
C69 C62 C63 111.36(15) . . ?
C2 C21 C28 110.06(15) . . ?
C22 C21 C2 111.18(14) . . ?
C22 C21 C28 113.95(14) . . ?
C37 C36 C35 120.38(18) . . ?
C45 C44 C43 122.45(17) . . ?
C119 C120 C121 122.20(17) . . ?
C105 C106 C107 119.88(18) . . ?
C44 C45 C48 121.27(18) . . ?
C46 C45 C44 117.36(16) . . ?
C46 C45 C48 121.37(18) . . ?
C131 C130 C123 123.62(18) . . ?
C131 C130 C135 118.13(18) . . ?
C135 C130 C123 118.21(17) . . ?
C29 C28 C21 119.75(19) . . ?
C33 C28 C21 122.50(18) . . ?
C33 C28 C29 117.70(19) . . ?
C102 C107 C106 121.05(17) . . ?
C5 C4 C7 122.20(17) . . ?
C3 C4 C5 117.45(16) . . ?
C3 C4 C7 120.30(17) . . ?
C117 C123 C124 112.79(15) . . ?
C117 C123 C130 111.76(15) . . ?
C124 C123 C130 112.61(15) . . ?
C121 C136 C137 113.37(16) . . ?
C143 C136 C121 107.14(15) . . ?
C143 C136 C137 115.67(16) . . ?
C38 C39 C40 121.39(18) . . ?
C4 C5 C6 122.90(17) . . ?
C94 C89 C82 120.17(18) . . ?
C90 C89 C82 122.10(18) . . ?
C90 C89 C94 117.7(2) . . ?
C50 C55 C54 121.02(18) . . ?
C60 C61 C56 121.72(18) . . ?
C104 C105 C106 119.48(18) . . ?
C26 C27 C22 121.09(19) . . ?
C39 C38 C37 117.89(17) . . ?
C39 C38 C41 121.39(19) . . ?
C37 C38 C41 120.72(19) . . ?
C45 C46 C47 122.65(17) . . ?
C4 C3 C2 122.24(16) . . ?
C102 C103 C104 120.51(18) . . ?
C124 C125 C126 121.2(2) . . ?
C93 C94 C89 121.7(2) . . ?
C110 C111 C112 120.92(18) . . ?
C70 C69 C62 122.4(2) . . ?
C74 C69 C62 119.56(18) . . ?
C74 C69 C70 118.1(2) . . ?
C130 C131 C132 120.9(2) . . ?
C36 C37 C38 121.45(17) . . ?
C64 C63 C62 124.04(18) . . ?
C68 C63 C62 118.2(2) . . ?
C68 C63 C64 117.8(2) . . ?
C22 C23 C24 120.7(2) . . ?
C84 C83 C82 119.49(18) . . ?
C88 C83 C82 122.4(2) . . ?
C88 C83 C84 117.8(2) . . ?
C98 C97 C96 121.6(2) . . ?
C105 C104 C103 120.76(18) . . ?
C142 C137 C136 119.30(18) . . ?
C138 C137 C136 123.0(2) . . ?
C138 C137 C142 117.6(2) . . ?
C128 C129 C124 121.0(2) . . ?
C58 C57 C56 121.33(18) . . ?
C148 C143 C136 120.72(18) . . ?
C144 C143 C136 121.3(2) . . ?
C144 C143 C148 117.9(2) . . ?
C111 C112 C115 121.3(2) . . ?
C113 C112 C111 118.44(18) . . ?
C113 C112 C115 120.3(2) . . ?
C112 C113 C114 121.14(19) . . ?
C9 C10 C11 121.3(2) . . ?
C59 C60 C61 120.15(18) . . ?
C28 C29 C30 120.6(2) . . ?
C53 C54 C55 120.1(2) . . ?
C25 C26 C27 120.0(2) . . ?
C9 C14 C13 120.1(2) . . ?
C100 C101 C96 121.0(2) . . ?
C60 C59 C58 119.4(2) . . ?
C134 C135 C130 120.9(2) . . ?
C65 C64 C63 121.1(2) . . ?
C28 C33 C32 121.7(2) . . ?
C147 C148 C143 121.4(2) . . ?
C52 C51 C50 120.4(2) . . ?
C57 C58 C59 120.3(2) . . ?
C25 C24 C23 120.2(2) . . ?
C83 C84 C85 121.0(2) . . ?
C127 C128 C129 119.9(2) . . ?
C15 C16 C17 120.9(2) . . ?
C71 C70 C69 120.6(3) . . ?
C97 C98 C99 120.0(2) . . ?
C63 C68 C67 120.4(3) . . ?
C132 C133 C134 119.3(2) . . ?
C127 C126 C125 120.1(2) . . ?
C19 C20 C15 121.6(2) . . ?
C133 C132 C131 120.8(2) . . ?
C26 C25 C24 119.9(2) . . ?
C19 C18 C17 118.9(2) . . ?
C126 C127 C128 119.7(2) . . ?
C69 C74 C73 121.3(2) . . ?
C18 C19 C20 120.4(2) . . ?
C133 C134 C135 120.0(2) . . ?
C137 C142 C141 121.7(2) . . ?
C83 C88 C87 120.8(3) . . ?
C89 C90 C91 120.7(2) . . ?
C31 C32 C33 120.1(3) . . ?
C53 C52 C51 120.7(2) . . ?
C52 C53 C54 119.5(2) . . ?
C13 C12 C11 120.1(2) . . ?
C92 C93 C94 119.8(2) . . ?
C101 C100 C99 120.1(2) . . ?
C30 C31 C32 119.3(2) . . ?
C12 C13 C14 120.5(2) . . ?
C31 C30 C29 120.7(2) . . ?
C12 C11 C10 119.6(2) . . ?
C66 C65 C64 120.3(3) . . ?
C18 C17 C16 120.6(2) . . ?
C98 C99 C100 119.5(2) . . ?
C72 C71 C70 120.2(2) . . ?
C146 C147 C148 119.8(3) . . ?
C66 C67 C68 120.4(3) . . ?
C86 C87 C88 120.2(3) . . ?
C93 C92 C91 119.1(2) . . ?
C145 C144 C143 120.6(3) . . ?
C85 C86 C87 119.6(2) . . ?
C65 C66 C67 119.9(3) . . ?
C86 C85 C84 120.5(3) . . ?
C72 C73 C74 119.7(3) . . ?
C137 C138 C139 120.4(3) . . ?
C73 C72 C71 120.1(3) . . ?
C92 C91 C90 121.0(3) . . ?
C140 C141 C142 119.9(3) . . ?
C139 C140 C141 119.2(3) . . ?
C140 C139 C138 121.2(3) . . ?
C147 C146 C145 119.6(3) . . ?
C146 C145 C144 120.7(3) . . ?
Mg2 O0AA Mg1 87.3(6) . . ?
Mg1 OB Mg2 95.5(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 1252.5 289.9 'benzene x 7'
2 0.500 1.000 0.500 1252.5 289.9 'benzene x 7'

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.098
_oxdiff_exptl_absorpt_empirical_full_min 0.599
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_xstr
_database_code_depnum_ccdc_archive 'CCDC 2016830'
loop_
_audit_author_name
_audit_author_address
'Clare Bakewell'
;University College London
United Kingdom
;
_audit_update_record             
;
2020-07-16 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C106 H103.37 Mg2 N4 O0.63'
_chemical_formula_sum            'C106 H103.39 Mg2 N4 O0.61'
_chemical_formula_weight         1491.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C106 H104 N4 Mg2'
_chemical_oxdiff_usercomment     CB-125
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5273(2)
_cell_length_b                   13.5524(2)
_cell_length_c                   28.3251(4)
_cell_angle_alpha                95.5850(10)
_cell_angle_beta                 97.1380(10)
_cell_angle_gamma                112.921(2)
_cell_volume                     4684.98(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39082
_cell_measurement_temperature    149.95(10)
_cell_measurement_theta_max      72.6000
_cell_measurement_theta_min      3.6210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 6 7 0.0787
-2 -6 -7 0.0597
-9 1 1 0.0784
4 -7 -10 0.0919
2 -2 -18 0.0985
-8 7 3 0.0735
8 0 -1 0.0508
-4 9 1 0.0696
-1 1 18 0.0991
3 -4 16 0.1558
-2 -4 -11 0.0628
-4 -5 4 0.0924
-7 2 12 0.0942

_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.134
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.2591 6.2582 7.3439 0.1215 0.5142 0.8490
-1.9181 -5.6965 -7.3689 0.1402 0.5804 -0.8022
-8.5153 1.4925 1.2069 0.2286 0.9569 0.1791
3.5147 -6.9318 -9.8561 0.0612 -0.0128 -0.9980
2.1506 -1.6415 -17.6421 0.6861 -0.1628 -0.7091
-7.5351 6.9278 3.1611 0.3506 0.5084 0.7865
8.1233 -0.3243 -0.5349 -0.1984 -0.9792 -0.0413
-3.8084 8.7199 0.5836 0.4518 -0.0575 0.8903
-1.2302 0.7842 18.0309 -0.7651 0.1012 0.6359
3.2968 -4.3028 15.5122 -0.9876 -0.1484 0.0513
-2.1942 -4.2129 -10.9194 0.3757 0.5254 -0.7634
-4.2465 -5.4349 3.7465 -0.3008 0.8492 -0.4340
-7.3444 1.5505 11.8116 -0.2878 0.8078 0.5144

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            79427
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.773
_diffrn_reflns_theta_min         3.587
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4061
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  20.00   1.00    2.50    --   34.00  94.00-175.65   25
  2  ω     -3.00  22.00   1.00    2.50    --   34.00  89.00 -34.81   25
  3  ω      2.00  31.00   1.00    2.50    --   38.00  87.00 116.58   29
  4  ω   -116.00 -18.00   1.00    2.50    --  -42.75 -38.00-120.00   98
  5  ω   -122.00  -4.00   1.00    2.50    --  -42.75 -19.00 -30.00  118
  6  ω    -67.00  28.00   1.00    2.50    --  -42.75  38.00 -30.00   95
  7  ω    -67.00  31.00   1.00    2.50    --  -42.75  38.00  60.00   98
  8  ω      8.00  33.00   1.00    2.50    --   42.75  83.00  26.67   25
  9  ω      8.00  33.00   1.00    2.50    --   42.75  83.00-139.98   25
 10  ω     28.00  99.00   1.00    2.50    --   42.75-125.00-150.00   71
 11  ω     14.00  39.00   1.00    2.50    --   46.00  76.00 147.98   25
 12  ω     30.00  56.00   1.00    2.50    --   58.00  74.00-149.65   26
 13  ω     31.00  57.00   1.00    2.50    --   62.00  72.00  77.78   26
 14  ω    101.00 127.00   1.00    2.50    --   62.00  73.00 -59.95   26
 15  ω    109.00 134.00   1.00    2.50    --   62.00  74.00-113.39   25
 16  ω     31.00  57.00   1.00    2.50    --   62.00  74.00 112.11   26
 17  ω     30.00  58.00   1.00    2.50    --   62.00  73.00 155.13   28
 18  ω     30.00  56.00   1.00    2.50    --   62.00  74.00-113.39   26
 19  ω     30.00  60.00   1.00    2.50    --   62.00  73.00 -59.95   30
 20  ω     37.00  65.00   1.00    2.50    --   66.00  69.00  57.97   28
 21  ω    118.00 144.00   1.00    2.50    --   70.00  72.00 -21.34   26
 22  ω     39.00  65.00   1.00    2.50    --   70.00  72.00 -21.34   26
 23  ω     38.00  65.00   1.00    2.50    --   70.00  73.00  10.11   27
 24  ω     38.00  64.00   1.00    2.50    --   70.00  74.00 173.25   26
 25  ω     50.00  76.00   1.00   10.00    --   78.00  71.00 -88.30   26
 26  ω    112.00 139.00   1.00   10.00    --   78.00  62.00 -91.50   27
 27  ω     49.00  74.00   1.00   10.00    --   78.00  62.00 -91.50   25
 28  ω     49.00  83.00   1.00   10.00    --   78.00  68.00  29.13   34
 29  ω     48.00  74.00   1.00   10.00    --   78.00  66.00-128.10   26
 30  ω     50.00  75.00   1.00   10.00    --   82.00  73.00  78.74   25
 31  ω     53.00  78.00   1.00   10.00    --   82.00  66.00 117.98   25
 32  ω     55.00  80.00   1.00   10.00    --   86.00  69.00 132.39   25
 33  ω     59.00  86.00   1.00   10.00    --   90.00  71.00 174.54   27
 34  ω     61.00  99.00   1.00   10.00    --   90.00  72.00 -43.35   38
 35  ω    119.00 145.00   1.00   10.00    --   90.00  74.00 146.13   26
 36  ω     58.00  88.00   1.00   10.00    --   90.00  74.00 146.13   30
 37  ω    141.00 167.00   1.00   10.00    --   94.00  67.00 -63.31   26
 38  ω     64.00 100.00   1.00   10.00    --   94.00  67.00 -63.31   36
 39  ω     69.00  94.00   1.00   10.00    --   94.00  48.00-133.13   25
 40  ω     82.00 168.00   1.00   10.00    --  104.49  53.00 -32.75   86
 41  ω     77.00 151.00   1.00   10.00    --  104.49  61.00  60.00   74
 42  ω     37.00 107.00   1.00   10.00    --  104.49-102.00 170.89   70
 43  ω    114.00 178.00   1.00   10.00    --  104.49  72.00-147.71   64
 44  ω     75.00 158.00   1.00   10.00    --  104.49  61.00-180.00   83
 45  ω     74.00 100.00   1.00   10.00    --  104.49  72.00-147.71   26
 46  ω     44.00 106.00   1.00   10.00    --  104.49-125.00 150.00   62
 47  ω    113.00 164.00   1.00   10.00    --  104.49  61.00   0.00   51
 48  ω     75.00 101.00   1.00   10.00    --  104.49  61.00   0.00   26
 49  ω     76.00 166.00   1.00   10.00    --  104.49  61.00 -90.00   90
 50  ω    121.00 158.00   1.00   10.00    --  104.49 125.00  90.00   37
 51  ω     75.00 105.00   1.00   10.00    --  104.49 -94.00-150.00   30
 52  ω     34.00  70.00   1.00   10.00    --  104.49 -94.00-150.00   36
 53  ω    134.00 171.00   1.00   10.00    --  104.49  61.00  30.00   37
 54  ω     75.00 119.00   1.00   10.00    --  104.49  61.00  30.00   44
 55  ω     29.00  71.00   1.00   10.00    --  104.49 -94.00  60.00   42
 56  ω    126.00 159.00   1.00   10.00    --  104.49 125.00   0.00   33
 57  ω     77.00 108.00   1.00   10.00    --  104.49  61.00-120.00   31
 58  ω     75.00 175.00   1.00   10.00    --  104.49  61.00 120.00  100
 59  ω     22.00 106.00   1.00   10.00    --  104.49 -94.00  30.00   84
 60  ω     75.00 154.00   1.00   10.00    --  104.49  61.00  90.00   79
 61  ω     23.00 105.00   1.00   10.00    --  104.49 -94.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0257207000
_diffrn_orient_matrix_UB_12      0.0436661000
_diffrn_orient_matrix_UB_13      -0.0460876000
_diffrn_orient_matrix_UB_21      -0.1229643000
_diffrn_orient_matrix_UB_22      -0.0602835000
_diffrn_orient_matrix_UB_23      -0.0001526000
_diffrn_orient_matrix_UB_31      0.0009623000
_diffrn_orient_matrix_UB_32      0.1004429000
_diffrn_orient_matrix_UB_33      0.0309634000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16638
_reflns_number_total             18287
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         18287
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.039
_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)+(0.0529P)²+1.8474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O7AA \\sim HD \\sim HE \\sim OF: within 1A with sigma of 0.001 and sigma for
terminal atoms of 0.001
3. Others
 Sof(O7AA)=Sof(OF)=1-FVAR(1)
 Sof(HD)=Sof(HE)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C016(H016), C01G(H01G), C01H(H01H), C01I(H01I), C01N(H01N), C01P(H01P),
 C01T(H01T), C01V(H01V), C01Y(H01Y), C01Z(H01Z), C021(H021), C022(H022),
 C026(H026), C027(H027), C028(H028), C02A(H02A), C02B(H02B), C02G(H02K),
 C02J(H02N), C02K(H02O), C02M(H02Q), C02O(H02U), C02P(H02V), C02T(H0AA),
 C02U(H1AA), C02V(H2AA), C02X(H4AA), C02Y(H5AA), C02Z(H6AA), C030(H030)
4.b Idealised Me refined as rotating group:
 C01M(H01A,H01B,H01E), C01S(H01M,H01Q,H01S), C02D(H02D,H02E,H02F), C02F(H02H,
 H02I,H02J), C02N(H02R,H02S,H02T), C02Q(H02W,H02X,H02Y), C02R(H02Z,H,HA),
 C02W(H3AA,HB,HC), C031(H03A,H03B,H03C), C032(H03D,H03E,H03F), C033(H03G,H03H,
 H03I), C034(H03J,H03K,H03L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Mg01 Mg 0.57884(3) 0.35908(4) 0.72492(2) 0.02860(10) Uani 1 1 d . . . . .
Mg02 Mg 0.46841(3) 0.24378(3) 0.79213(2) 0.02711(10) Uani 1 1 d . . . . .
N003 N 0.59907(8) 0.44729(8) 0.66826(4) 0.0231(2) Uani 1 1 d . . . . .
N004 N 0.73819(8) 0.45406(9) 0.72151(4) 0.0249(2) Uani 1 1 d . . . . .
N005 N 0.46556(8) 0.20157(8) 0.86076(4) 0.0238(2) Uani 1 1 d . . . . .
N006 N 0.33802(8) 0.10608(8) 0.79657(4) 0.0254(2) Uani 1 1 d . . . . .
C007 C 0.70722(10) 0.48419(9) 0.68097(4) 0.0218(2) Uani 1 1 d . . . . .
C008 C 0.54324(9) 0.44721(10) 0.62240(4) 0.0225(2) Uani 1 1 d . . . . .
C009 C 0.78625(9) 0.55085(10) 0.65197(4) 0.0237(2) Uani 1 1 d . . . . .
C00A C 0.37175(10) 0.11548(10) 0.84363(4) 0.0227(2) Uani 1 1 d . . . . .
C00B C 0.46046(10) 0.27423(10) 0.94340(4) 0.0240(2) Uani 1 1 d . . . . .
C00C C 0.51153(10) 0.23412(9) 0.91038(4) 0.0227(2) Uani 1 1 d . . . . .
C00D C 0.48266(10) 0.51098(10) 0.61797(4) 0.0246(2) Uani 1 1 d . . . . .
C00E C 0.37573(10) 0.58212(11) 0.66761(5) 0.0275(3) Uani 1 1 d . . . . .
C00F C 0.61403(10) 0.23456(10) 0.92621(4) 0.0249(2) Uani 1 1 d . . . . .
C00G C 0.30713(10) 0.03846(10) 0.87365(4) 0.0241(2) Uani 1 1 d . . . . .
C00H C 0.53393(10) 0.37134(10) 0.58259(4) 0.0252(2) Uani 1 1 d . . . . .
C00I C 0.78650(10) 0.64871(11) 0.64126(5) 0.0275(3) Uani 1 1 d . . . . .
C00J C 0.84757(10) 0.49563(11) 0.74624(4) 0.0263(3) Uani 1 1 d . . . . .
C00K C 0.25941(10) 0.00894(10) 0.76787(4) 0.0266(3) Uani 1 1 d . . . . .
C00L C 0.60854(11) 0.30056(10) 1.00847(5) 0.0278(3) Uani 1 1 d . . . . .
C00M C 0.35570(11) -0.00348(10) 0.90787(5) 0.0278(3) Uani 1 1 d . . . . .
C00N C 0.40369(11) 0.42167(11) 0.53502(5) 0.0286(3) Uani 1 1 d . . . . .
C00O C 0.58791(11) 0.29220(11) 0.58805(5) 0.0276(3) Uani 1 1 d . . . . .
C00P C 0.41368(10) 0.49617(11) 0.57451(5) 0.0281(3) Uani 1 1 d . . . . .
C00Q C 0.35731(10) 0.28937(10) 0.92474(5) 0.0266(3) Uani 1 1 d . . . . .
C00R C 0.66097(11) 0.26901(11) 0.97492(5) 0.0281(3) Uani 1 1 d . . . . .
C00S C 0.56610(11) 0.70867(11) 0.65895(5) 0.0311(3) Uani 1 1 d . . . . .
C00T C 0.67472(10) 0.19772(11) 0.89135(5) 0.0275(3) Uani 1 1 d . . . . .
C00U C 0.50864(11) 0.30394(10) 0.99177(5) 0.0270(3) Uani 1 1 d . . . . .
C00V C 0.29750(10) 0.30615(11) 0.96479(5) 0.0287(3) Uani 1 1 d . . . . .
C00W C 0.48926(10) 0.59218(11) 0.66086(5) 0.0270(3) Uani 1 1 d . . . . .
C00X C 0.86050(11) 0.51526(12) 0.63484(5) 0.0299(3) Uani 1 1 d . . . . .
C00Y C 0.85901(11) 0.70942(12) 0.61401(5) 0.0321(3) Uani 1 1 d . . . . .
C00Z C 0.61463(12) 0.25552(11) 0.54046(5) 0.0310(3) Uani 1 1 d . . . . .
C010 C 0.90099(11) 0.42500(12) 0.74826(5) 0.0306(3) Uani 1 1 d . . . . .
C011 C 0.46573(11) 0.36091(11) 0.53967(5) 0.0287(3) Uani 1 1 d . . . . .
C012 C 0.89714(11) 0.60232(11) 0.77175(5) 0.0314(3) Uani 1 1 d . . . . .
C013 C 0.27601(11) -0.08765(11) 0.76407(5) 0.0301(3) Uani 1 1 d . . . . .
C014 C 0.52073(12) 0.19744(11) 0.61187(5) 0.0317(3) Uani 1 1 d . . . . .
C015 C 0.79272(11) 0.28096(12) 0.89786(5) 0.0336(3) Uani 1 1 d . . . . .
C016 C 0.32715(11) 0.64474(12) 0.64691(5) 0.0321(3) Uani 1 1 d . . . . .
H016 H 0.365765 0.697458 0.629596 0.039 Uiso 1 1 calc R . . . .
C017 C 0.29299(12) -0.07532(12) 0.93494(5) 0.0346(3) Uani 1 1 d . . . . .
C018 C 0.66671(11) 0.08274(11) 0.89293(5) 0.0313(3) Uani 1 1 d . . . . .
C019 C 0.19496(11) 0.00775(11) 0.86754(5) 0.0310(3) Uani 1 1 d . . . . .
C01A C 0.93159(11) 0.67310(12) 0.59569(5) 0.0335(3) Uani 1 1 d . . . . .
C01B C 0.37945(11) 0.37718(11) 0.89272(5) 0.0305(3) Uani 1 1 d . . . . .
C01C C 0.56863(13) 0.13158(12) 0.63048(5) 0.0353(3) Uani 1 1 d . . . . .
C01D C 0.30492(12) 0.40764(12) 0.98361(5) 0.0344(3) Uani 1 1 d . . . . .
C01E C 0.16845(11) 0.01446(12) 0.74030(5) 0.0344(3) Uani 1 1 d . . . . .
C01F C 0.37559(12) -0.09794(12) 0.79060(5) 0.0321(3) Uani 1 1 d . . . . .
C01G C 0.16407(12) 0.55314(13) 0.67824(6) 0.0378(3) Uani 1 1 d . . . . .
H01G H 0.093546 0.543305 0.681756 0.045 Uiso 1 1 calc R . . . .
C01H C 0.31711(12) 0.50524(12) 0.69399(5) 0.0363(3) Uani 1 1 d . . . . .
H01H H 0.348375 0.462637 0.708090 0.044 Uiso 1 1 calc R . . . .
C01I C 0.48066(13) 0.46253(12) 0.89717(6) 0.0376(3) Uani 1 1 d . . . . .
H01I H 0.538301 0.466517 0.920028 0.045 Uiso 1 1 calc R . . . .
C01J C 0.93114(11) 0.57551(13) 0.60649(5) 0.0346(3) Uani 1 1 d . . . . .
C01K C 0.83272(12) 0.67253(12) 0.77506(5) 0.0364(3) Uani 1 1 d . . . . .
C01L C 0.84542(12) 0.30775(12) 0.72348(6) 0.0361(3) Uani 1 1 d . . . . .
C01M C 0.65826(13) 0.33189(13) 1.06135(5) 0.0381(3) Uani 1 1 d . . . . .
H01A H 0.616156 0.277769 1.078793 0.057 Uiso 1 1 calc GR . . . .
H01B H 0.658484 0.400733 1.073342 0.057 Uiso 1 1 calc GR . . . .
H01E H 0.731741 0.337100 1.065537 0.057 Uiso 1 1 calc GR . . . .
C01N C 0.22161(12) 0.62935(12) 0.65182(5) 0.0359(3) Uani 1 1 d . . . . .
H01N H 0.189444 0.670685 0.637194 0.043 Uiso 1 1 calc R . . . .
C01O C 0.50868(15) 0.04288(13) 0.65088(6) 0.0426(4) Uani 1 1 d . . . . .
C01P C 0.58159(13) 0.74971(12) 0.61632(6) 0.0399(3) Uani 1 1 d . . . . .
H01P H 0.541764 0.706085 0.587248 0.048 Uiso 1 1 calc R . . . .
C01Q C 0.18118(12) -0.10510(13) 0.92940(6) 0.0398(3) Uani 1 1 d . . . . .
C01R C 0.13355(12) -0.06196(13) 0.89563(6) 0.0385(3) Uani 1 1 d . . . . .
C01S C 0.32515(12) 0.40330(13) 0.48915(5) 0.0367(3) Uani 1 1 d . . . . .
H01M H 0.281266 0.443355 0.493896 0.055 Uiso 1 1 calc GR . . . .
H01Q H 0.278924 0.327366 0.480539 0.055 Uiso 1 1 calc GR . . . .
H01S H 0.365169 0.427479 0.463773 0.055 Uiso 1 1 calc GR . . . .
C01T C 1.00582(12) 0.46432(14) 0.77518(5) 0.0394(3) Uani 1 1 d . . . . .
H01T H 1.041710 0.418294 0.777446 0.047 Uiso 1 1 calc R . . . .
C01U C 0.70396(13) 0.32719(13) 0.52403(6) 0.0387(3) Uani 1 1 d . . . . .
C01V C 1.00365(12) 0.63830(13) 0.79689(6) 0.0416(3) Uani 1 1 d . . . . .
H01V H 1.039096 0.709458 0.812828 0.050 Uiso 1 1 calc R . . . .
C01W C 0.24998(13) 0.42006(14) 1.02058(6) 0.0410(3) Uani 1 1 d . . . . .
C01X C 0.63809(12) 0.02779(12) 0.93108(6) 0.0374(3) Uani 1 1 d . . . . .
C01Y C 0.62482(12) 0.77709(13) 0.70189(6) 0.0421(3) Uani 1 1 d . . . . .
H01Y H 0.614163 0.751971 0.731047 0.050 Uiso 1 1 calc R . . . .
C01Z C 1.05731(12) 0.56975(15) 0.79847(6) 0.0451(4) Uani 1 1 d . . . . .
H01Z H 1.128298 0.595089 0.815305 0.054 Uiso 1 1 calc R . . . .
C020 C 0.18797(13) 0.33089(15) 1.03933(6) 0.0459(4) Uani 1 1 d . . . . .
C021 C 0.19887(14) -0.17755(12) 0.73263(6) 0.0429(4) Uani 1 1 d . . . . .
H021 H 0.206944 -0.242831 0.730526 0.051 Uiso 1 1 calc R . . . .
C022 C 0.21245(13) 0.49148(13) 0.69947(6) 0.0414(3) Uani 1 1 d . . . . .
H022 H 0.174369 0.440370 0.717572 0.050 Uiso 1 1 calc R . . . .
C023 C 0.40093(15) 0.01818(14) 0.65322(6) 0.0471(4) Uani 1 1 d . . . . .
C024 C 0.55080(16) 0.15670(13) 0.51166(6) 0.0464(4) Uani 1 1 d . . . . .
C025 C 0.23418(13) 0.21680(13) 0.98401(6) 0.0410(3) Uani 1 1 d . . . . .
C026 C 0.81165(15) 0.38275(13) 0.88541(7) 0.0481(4) Uani 1 1 d . . . . .
H026 H 0.752954 0.397890 0.873185 0.058 Uiso 1 1 calc R . . . .
C027 C 0.29507(14) 0.37445(15) 0.85845(6) 0.0457(4) Uani 1 1 d . . . . .
H027 H 0.226239 0.318392 0.854854 0.055 Uiso 1 1 calc R . . . .
C028 C 0.73046(16) 0.29977(16) 0.48037(6) 0.0507(4) Uani 1 1 d . . . . .
H028 H 0.790460 0.348590 0.469871 0.061 Uiso 1 1 calc R . . . .
C029 C 0.14745(13) 0.11677(14) 0.74678(7) 0.0448(4) Uani 1 1 d . . . . .
C02A C 0.88126(13) 0.26018(16) 0.91601(6) 0.0498(4) Uani 1 1 d . . . . .
H02A H 0.870271 0.192365 0.924236 0.060 Uiso 1 1 calc R . . . .
C02B C 0.09648(13) -0.07683(14) 0.70805(6) 0.0474(4) Uani 1 1 d . . . . .
H02B H 0.037707 -0.073365 0.688532 0.057 Uiso 1 1 calc R . . . .
C02C C 0.41230(14) 0.17181(15) 0.61474(7) 0.0502(4) Uani 1 1 d . . . . .
C02D C 0.91401(15) 0.27651(14) 0.69096(7) 0.0475(4) Uani 1 1 d . . . . .
H02D H 0.934238 0.326700 0.668576 0.071 Uiso 1 1 calc GR . . . .
H02E H 0.872350 0.204518 0.673553 0.071 Uiso 1 1 calc GR . . . .
H02F H 0.978563 0.278668 0.710299 0.071 Uiso 1 1 calc GR . . . .
C02E C 0.18017(15) 0.22922(16) 1.02116(7) 0.0509(4) Uani 1 1 d . . . . .
C02F C 0.81402(15) 0.23123(14) 0.76034(7) 0.0504(4) Uani 1 1 d . . . . .
H02H H 0.878568 0.238858 0.781562 0.076 Uiso 1 1 calc GR . . . .
H02I H 0.777264 0.157744 0.743940 0.076 Uiso 1 1 calc GR . . . .
H02J H 0.766449 0.248885 0.778726 0.076 Uiso 1 1 calc GR . . . .
C02G C 0.49718(17) 0.54210(14) 0.86799(7) 0.0523(4) Uani 1 1 d . . . . .
H02K H 0.565712 0.598527 0.871376 0.063 Uiso 1 1 calc R . . . .
C02H C 0.69206(16) 0.03056(15) 0.85429(7) 0.0498(4) Uani 1 1 d . . . . .
C02I C 0.11085(15) -0.17242(14) 0.70454(7) 0.0522(4) Uani 1 1 d . . . . .
C02J C 0.5777(2) 0.12969(15) 0.46782(6) 0.0591(5) Uani 1 1 d . . . . .
H02N H 0.534272 0.063243 0.448634 0.071 Uiso 1 1 calc R . . . .
C02K C 0.65560(14) 0.85493(14) 0.61627(8) 0.0517(4) Uani 1 1 d . . . . .
H02O H 0.665155 0.881248 0.587297 0.062 Uiso 1 1 calc R . . . .
C02L C 0.66797(19) 0.20027(16) 0.45256(6) 0.0557(5) Uani 1 1 d . . . . .
C02M C 0.69892(14) 0.88208(14) 0.70183(8) 0.0549(5) Uani 1 1 d . . . . .
H02Q H 0.737803 0.926534 0.730855 0.066 Uiso 1 1 calc R . . . .
C02N C 0.34520(16) -0.19753(14) 0.81595(7) 0.0513(4) Uani 1 1 d . . . . .
H02R H 0.291481 -0.198383 0.835283 0.077 Uiso 1 1 calc GR . . . .
H02S H 0.409006 -0.194653 0.836196 0.077 Uiso 1 1 calc GR . . . .
H02T H 0.316040 -0.262112 0.792305 0.077 Uiso 1 1 calc GR . . . .
C02O C 0.71525(14) 0.92077(14) 0.65930(8) 0.0577(5) Uani 1 1 d . . . . .
H02U H 0.766066 0.990796 0.659317 0.069 Uiso 1 1 calc R . . . .
C02P C 0.63675(15) -0.07547(13) 0.93154(7) 0.0501(4) Uani 1 1 d . . . . .
H02V H 0.617285 -0.111154 0.957561 0.060 Uiso 1 1 calc R . . . .
C02Q C 0.45354(15) -0.10003(18) 0.75633(6) 0.0550(5) Uani 1 1 d . . . . .
H02W H 0.415767 -0.158471 0.729945 0.082 Uiso 1 1 calc GR . . . .
H02X H 0.513827 -0.110470 0.773286 0.082 Uiso 1 1 calc GR . . . .
H02Y H 0.480075 -0.032456 0.744191 0.082 Uiso 1 1 calc GR . . . .
C02R C 1.00986(14) 0.74005(17) 0.56589(7) 0.0531(4) Uani 1 1 d . . . . .
H02Z H 0.972129 0.767330 0.543208 0.080 Uiso 1 1 calc GR . . . .
H H 1.038738 0.695638 0.548832 0.080 Uiso 1 1 calc GR . . . .
HA H 1.068492 0.799748 0.586671 0.080 Uiso 1 1 calc GR . . . .
C02S C 0.35234(16) 0.08235(16) 0.63506(8) 0.0573(5) Uani 1 1 d . . . . .
C02T C 0.4128(2) 0.53811(17) 0.83408(7) 0.0603(5) Uani 1 1 d . . . . .
H0AA H 0.423938 0.591455 0.814556 0.072 Uiso 1 1 calc R . . . .
C02U C 0.31246(19) 0.45456(18) 0.82950(6) 0.0597(5) Uani 1 1 d . . . . .
H1AA H 0.255115 0.451389 0.806699 0.072 Uiso 1 1 calc R . . . .
C02V C 0.66416(18) -0.12465(15) 0.89355(8) 0.0618(5) Uani 1 1 d . . . . .
H2AA H 0.664156 -0.193189 0.893931 0.074 Uiso 1 1 calc R . . . .
C02W C 0.11325(16) -0.18293(19) 0.95909(8) 0.0681(6) Uani 1 1 d . . . . .
H3AA H 0.098842 -0.255916 0.945494 0.102 Uiso 1 1 calc GR . . . .
HB H 0.045549 -0.175441 0.959110 0.102 Uiso 1 1 calc GR . . . .
HC H 0.152114 -0.167000 0.991556 0.102 Uiso 1 1 calc GR . . . .
C02X C 0.6916(2) -0.07165(17) 0.85500(8) 0.0658(6) Uani 1 1 d . . . . .
H4AA H 0.709949 -0.104723 0.829205 0.079 Uiso 1 1 calc R . . . .
C02Y C 0.91614(19) 0.46144(17) 0.89094(9) 0.0722(7) Uani 1 1 d . . . . .
H5AA H 0.927660 0.528903 0.882158 0.087 Uiso 1 1 calc R . . . .
C02Z C 0.98653(16) 0.3401(2) 0.92202(8) 0.0749(7) Uani 1 1 d . . . . .
H6AA H 1.045663 0.325993 0.934561 0.090 Uiso 1 1 calc R . . . .
C030 C 1.00323(18) 0.4402(2) 0.90941(9) 0.0823(8) Uani 1 1 d . . . . .
H030 H 1.073689 0.493614 0.913412 0.099 Uiso 1 1 calc R . . . .
C031 C 0.89984(19) 0.79297(16) 0.78364(12) 0.0844(8) Uani 1 1 d . . . . .
H03A H 0.944806 0.814095 0.815004 0.127 Uiso 1 1 calc GR . . . .
H03B H 0.852352 0.830318 0.781834 0.127 Uiso 1 1 calc GR . . . .
H03C H 0.945208 0.811384 0.759573 0.127 Uiso 1 1 calc GR . . . .
C032 C 0.03176(17) 0.09362(19) 0.75518(9) 0.0695(6) Uani 1 1 d . . . . .
H03D H -0.018904 0.056997 0.725801 0.104 Uiso 1 1 calc GR . . . .
H03E H 0.026362 0.160753 0.765316 0.104 Uiso 1 1 calc GR . . . .
H03F H 0.015040 0.048541 0.779724 0.104 Uiso 1 1 calc GR . . . .
C033 C 0.1738(2) 0.17983(19) 0.70576(10) 0.0771(7) Uani 1 1 d . . . . .
H03G H 0.247911 0.196188 0.702202 0.116 Uiso 1 1 calc GR . . . .
H03H H 0.164402 0.246176 0.712400 0.116 Uiso 1 1 calc GR . . . .
H03I H 0.125757 0.137335 0.676517 0.116 Uiso 1 1 calc GR . . . .
C034 C 0.7590(2) 0.6406(2) 0.81216(9) 0.0835(8) Uani 1 1 d . . . . .
H03J H 0.717966 0.563412 0.806343 0.125 Uiso 1 1 calc GR . . . .
H03K H 0.709870 0.676096 0.809780 0.125 Uiso 1 1 calc GR . . . .
H03L H 0.802530 0.662169 0.843860 0.125 Uiso 1 1 calc GR . . . .
H01F H 0.4175(12) -0.0332(13) 0.8151(6) 0.028(4) Uiso 1 1 d . . . . .
H00I H 0.7377(13) 0.6751(13) 0.6530(6) 0.030(4) Uiso 1 1 d . . . . .
H00T H 0.6405(12) 0.1975(12) 0.8588(6) 0.030(4) Uiso 1 1 d . . . . .
H01L H 0.7754(14) 0.3004(13) 0.7030(6) 0.038(4) Uiso 1 1 d . . . . .
H01X H 0.6183(14) 0.0629(14) 0.9577(6) 0.042(5) Uiso 1 1 d . . . . .
H00Q H 0.3067(13) 0.2230(13) 0.9041(6) 0.033(4) Uiso 1 1 d . . . . .
H00X H 0.8596(13) 0.4471(13) 0.6419(6) 0.033(4) Uiso 1 1 d . . . . .
H00R H 0.7340(14) 0.2734(13) 0.9863(6) 0.035(4) Uiso 1 1 d . . . . .
H017 H 0.3297(14) -0.1052(14) 0.9579(6) 0.044(5) Uiso 1 1 d . . . . .
H00M H 0.4345(13) 0.0171(13) 0.9121(6) 0.031(4) Uiso 1 1 d . . . . .
H019 H 0.1604(14) 0.0350(14) 0.8426(6) 0.039(4) Uiso 1 1 d . . . . .
H00U H 0.4727(13) 0.3310(13) 1.0147(6) 0.034(4) Uiso 1 1 d . . . . .
H011 H 0.4560(13) 0.3051(13) 0.5120(6) 0.035(4) Uiso 1 1 d . . . . .
H01R H 0.0558(16) -0.0815(15) 0.8922(7) 0.048(5) Uiso 1 1 d . . . . .
H00Y H 0.8601(14) 0.7766(14) 0.6073(6) 0.040(4) Uiso 1 1 d . . . . .
H01O H 0.5430(16) -0.0016(17) 0.6637(7) 0.057(5) Uiso 1 1 d . . . . .
H024 H 0.4828(16) 0.1050(17) 0.5220(7) 0.056(5) Uiso 1 1 d . . . . .
H00W H 0.5181(12) 0.5705(12) 0.6895(6) 0.029(4) Uiso 1 1 d . . . . .
H01D H 0.3496(15) 0.4716(15) 0.9698(7) 0.048(5) Uiso 1 1 d . . . . .
H01J H 0.9814(14) 0.5478(14) 0.5950(6) 0.041(4) Uiso 1 1 d . . . . .
H025 H 0.2292(14) 0.1479(15) 0.9728(6) 0.040(4) Uiso 1 1 d . . . . .
H00P H 0.3696(13) 0.5370(13) 0.5714(6) 0.034(4) Uiso 1 1 d . . . . .
H01K H 0.7857(16) 0.6574(15) 0.7445(7) 0.052(5) Uiso 1 1 d . . . . .
H00O H 0.6589(13) 0.3310(12) 0.6099(5) 0.028(4) Uiso 1 1 d . . . . .
H01U H 0.7498(15) 0.3980(16) 0.5438(7) 0.049(5) Uiso 1 1 d . . . . .
H02G H 0.1404(18) 0.1639(18) 1.0352(8) 0.069(6) Uiso 1 1 d . . . . .
H01W H 0.2546(16) 0.4939(16) 1.0332(7) 0.054(5) Uiso 1 1 d . . . . .
H01C H 0.6452(14) 0.1495(13) 0.6293(6) 0.037(4) Uiso 1 1 d . . . . .
H02C H 0.3752(17) 0.2145(17) 0.6017(7) 0.062(6) Uiso 1 1 d . . . . .
H02P H 0.6869(18) 0.1814(18) 0.4228(8) 0.068(6) Uiso 1 1 d . . . . .
H029 H 0.1921(18) 0.1615(18) 0.7771(8) 0.065(6) Uiso 1 1 d . . . . .
H02 H 0.271(2) 0.066(2) 0.6380(9) 0.082(7) Uiso 1 1 d . . . . .
H023 H 0.3593(16) -0.0453(17) 0.6673(7) 0.056(5) Uiso 1 1 d . . . . .
H020 H 0.1523(16) 0.3445(16) 1.0661(7) 0.056(5) Uiso 1 1 d . . . . .
H02L H 0.7129(17) 0.0718(18) 0.8264(8) 0.065(6) Uiso 1 1 d . . . . .
H02M H 0.0606(18) -0.2381(19) 0.6831(8) 0.070(6) Uiso 1 1 d . . . . .
HD H 0.516(3) 0.391(3) 0.7862(13) 0.0530(17) Uiso 0.686(5) 1 d . U P A 1
HE H 0.537(3) 0.228(3) 0.7366(15) 0.0576(17) Uiso 0.686(5) 1 d . U P A 1
O7AA O 0.4937(4) 0.3795(4) 0.77284(16) 0.0534(13) Uiso 0.314(5) 1 d . U P A 2
OF O 0.5539(5) 0.2269(5) 0.7467(2) 0.0577(14) Uiso 0.314(5) 1 d . 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
Mg01 N003 2.0753(11) . ?
Mg01 N004 2.0560(11) . ?
Mg01 O7AA 1.951(5) . ?
Mg01 OF 1.870(6) . ?
Mg02 N005 2.0799(11) . ?
Mg02 N006 2.0363(11) . ?
Mg02 O7AA 1.885(5) . ?
Mg02 OF 1.888(6) . ?
N003 C007 1.3357(15) . ?
N003 C008 1.4189(15) . ?
N004 C007 1.3289(16) . ?
N004 C00J 1.4190(16) . ?
N005 C00A 1.3381(16) . ?
N005 C00C 1.4160(15) . ?
N006 C00A 1.3311(16) . ?
N006 C00K 1.4181(16) . ?
C007 C009 1.4980(17) . ?
C008 C00D 1.4076(17) . ?
C008 C00H 1.4080(18) . ?
C009 C00I 1.3879(18) . ?
C009 C00X 1.3891(18) . ?
C00A C00G 1.4911(17) . ?
C00B C00C 1.4146(17) . ?
C00B C00Q 1.5262(17) . ?
C00B C00U 1.3895(18) . ?
C00C C00F 1.4008(17) . ?
C00D C00P 1.3953(18) . ?
C00D C00W 1.5268(17) . ?
C00E C00W 1.5260(17) . ?
C00E C016 1.3898(19) . ?
C00E C01H 1.389(2) . ?
C00F C00R 1.3967(18) . ?
C00F C00T 1.5243(18) . ?
C00G C00M 1.3907(18) . ?
C00G C019 1.3909(18) . ?
C00H C00O 1.5237(17) . ?
C00H C011 1.3911(18) . ?
C00I C00Y 1.3849(19) . ?
C00J C010 1.4075(19) . ?
C00J C012 1.408(2) . ?
C00K C013 1.4082(19) . ?
C00K C01E 1.4050(18) . ?
C00L C00R 1.3832(19) . ?
C00L C00U 1.3948(18) . ?
C00L C01M 1.5098(18) . ?
C00M C017 1.3853(19) . ?
C00N C00P 1.3874(19) . ?
C00N C011 1.3899(19) . ?
C00N C01S 1.5056(18) . ?
C00O C00Z 1.5248(18) . ?
C00O C014 1.5305(19) . ?
C00Q C00V 1.5212(18) . ?
C00Q C01B 1.5259(19) . ?
C00S C00W 1.5258(19) . ?
C00S C01P 1.384(2) . ?
C00S C01Y 1.392(2) . ?
C00T C015 1.5292(19) . ?
C00T C018 1.5249(19) . ?
C00V C01D 1.387(2) . ?
C00V C025 1.390(2) . ?
C00X C01J 1.391(2) . ?
C00Y C01A 1.389(2) . ?
C00Z C01U 1.391(2) . ?
C00Z C024 1.384(2) . ?
C010 C01L 1.518(2) . ?
C010 C01T 1.3929(19) . ?
C012 C01K 1.524(2) . ?
C012 C01V 1.397(2) . ?
C013 C01F 1.5212(19) . ?
C013 C021 1.391(2) . ?
C014 C01C 1.3969(19) . ?
C014 C02C 1.385(2) . ?
C015 C026 1.391(2) . ?
C015 C02A 1.384(2) . ?
C016 C01N 1.3872(19) . ?
C017 C01Q 1.389(2) . ?
C018 C01X 1.381(2) . ?
C018 C02H 1.395(2) . ?
C019 C01R 1.384(2) . ?
C01A C01J 1.384(2) . ?
C01A C02R 1.510(2) . ?
C01B C01I 1.387(2) . ?
C01B C027 1.390(2) . ?
C01C C01O 1.389(2) . ?
C01D C01W 1.391(2) . ?
C01E C029 1.519(2) . ?
C01E C02B 1.391(2) . ?
C01F C02N 1.528(2) . ?
C01F C02Q 1.526(2) . ?
C01G C01N 1.379(2) . ?
C01G C022 1.383(2) . ?
C01H C022 1.385(2) . ?
C01I C02G 1.388(2) . ?
C01K C031 1.504(2) . ?
C01K C034 1.516(3) . ?
C01L C02D 1.527(2) . ?
C01L C02F 1.524(2) . ?
C01O C023 1.374(3) . ?
C01P C02K 1.387(2) . ?
C01Q C01R 1.386(2) . ?
C01Q C02W 1.508(2) . ?
C01T C01Z 1.374(2) . ?
C01U C028 1.386(2) . ?
C01V C01Z 1.385(2) . ?
C01W C020 1.376(2) . ?
C01X C02P 1.394(2) . ?
C01Y C02M 1.385(2) . ?
C020 C02E 1.382(3) . ?
C021 C02I 1.377(2) . ?
C023 C02S 1.379(3) . ?
C024 C02J 1.391(2) . ?
C025 C02E 1.386(2) . ?
C026 C02Y 1.378(3) . ?
C027 C02U 1.389(3) . ?
C028 C02L 1.376(3) . ?
C029 C032 1.526(3) . ?
C029 C033 1.505(3) . ?
C02A C02Z 1.390(3) . ?
C02B C02I 1.379(3) . ?
C02C C02S 1.395(2) . ?
C02G C02T 1.377(3) . ?
C02H C02X 1.385(3) . ?
C02J C02L 1.376(3) . ?
C02K C02O 1.384(3) . ?
C02M C02O 1.369(3) . ?
C02P C02V 1.375(3) . ?
C02T C02U 1.368(3) . ?
C02V C02X 1.375(3) . ?
C02Y C030 1.373(4) . ?
C02Z C030 1.376(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N004 Mg01 N003 65.22(4) . . ?
O7AA Mg01 N003 120.35(15) . . ?
O7AA Mg01 N004 127.75(15) . . ?
OF Mg01 N003 148.64(19) . . ?
OF Mg01 N004 115.95(18) . . ?
OF Mg01 O7AA 84.9(3) . . ?
N006 Mg02 N005 65.66(4) . . ?
O7AA Mg02 N005 129.40(15) . . ?
O7AA Mg02 N006 137.74(15) . . ?
OF Mg02 N005 129.10(16) . . ?
OF Mg02 N006 115.0(2) . . ?
OF Mg02 O7AA 86.2(2) . . ?
C007 N003 Mg01 90.04(7) . . ?
C007 N003 C008 125.19(10) . . ?
C008 N003 Mg01 140.53(8) . . ?
C007 N004 Mg01 91.07(8) . . ?
C007 N004 C00J 124.01(11) . . ?
C00J N004 Mg01 144.66(8) . . ?
C00A N005 Mg02 89.39(7) . . ?
C00A N005 C00C 123.50(10) . . ?
C00C N005 Mg02 146.37(8) . . ?
C00A N006 Mg02 91.47(8) . . ?
C00A N006 C00K 123.67(11) . . ?
C00K N006 Mg02 141.50(9) . . ?
N003 C007 C009 123.59(10) . . ?
N004 C007 N003 113.37(11) . . ?
N004 C007 C009 123.03(11) . . ?
C00D C008 N003 120.05(11) . . ?
C00D C008 C00H 119.12(11) . . ?
C00H C008 N003 120.10(11) . . ?
C00I C009 C007 121.00(11) . . ?
C00I C009 C00X 118.53(12) . . ?
C00X C009 C007 120.47(11) . . ?
N005 C00A C00G 124.49(11) . . ?
N006 C00A N005 113.47(11) . . ?
N006 C00A C00G 122.00(11) . . ?
C00C C00B C00Q 119.34(11) . . ?
C00U C00B C00C 119.00(11) . . ?
C00U C00B C00Q 121.58(11) . . ?
C00B C00C N005 121.46(11) . . ?
C00F C00C N005 118.90(11) . . ?
C00F C00C C00B 119.45(11) . . ?
C008 C00D C00W 120.26(11) . . ?
C00P C00D C008 119.15(11) . . ?
C00P C00D C00W 120.55(11) . . ?
C016 C00E C00W 122.33(12) . . ?
C01H C00E C00W 119.03(12) . . ?
C01H C00E C016 118.60(12) . . ?
C00C C00F C00T 121.23(11) . . ?
C00R C00F C00C 119.18(12) . . ?
C00R C00F C00T 119.59(11) . . ?
C00M C00G C00A 121.97(11) . . ?
C00M C00G C019 118.76(12) . . ?
C019 C00G C00A 119.26(11) . . ?
C008 C00H C00O 120.19(11) . . ?
C011 C00H C008 119.69(11) . . ?
C011 C00H C00O 119.75(11) . . ?
C00Y C00I C009 120.72(13) . . ?
C010 C00J N004 118.45(12) . . ?
C010 C00J C012 121.15(12) . . ?
C012 C00J N004 120.14(12) . . ?
C013 C00K N006 121.26(11) . . ?
C01E C00K N006 117.60(12) . . ?
C01E C00K C013 120.94(12) . . ?
C00R C00L C00U 117.79(12) . . ?
C00R C00L C01M 121.27(12) . . ?
C00U C00L C01M 120.93(12) . . ?
C017 C00M C00G 120.39(12) . . ?
C00P C00N C011 117.80(12) . . ?
C00P C00N C01S 121.55(12) . . ?
C011 C00N C01S 120.60(12) . . ?
C00H C00O C00Z 111.81(10) . . ?
C00H C00O C014 111.37(11) . . ?
C00Z C00O C014 113.03(11) . . ?
C00N C00P C00D 122.32(12) . . ?
C00V C00Q C00B 112.73(11) . . ?
C00V C00Q C01B 112.72(11) . . ?
C01B C00Q C00B 111.93(11) . . ?
C00L C00R C00F 122.20(12) . . ?
C01P C00S C00W 123.10(13) . . ?
C01P C00S C01Y 117.98(14) . . ?
C01Y C00S C00W 118.91(13) . . ?
C00F C00T C015 110.31(11) . . ?
C00F C00T C018 114.30(11) . . ?
C018 C00T C015 112.43(11) . . ?
C00B C00U C00L 122.08(12) . . ?
C01D C00V C00Q 122.61(12) . . ?
C01D C00V C025 118.35(13) . . ?
C025 C00V C00Q 119.03(12) . . ?
C00E C00W C00D 110.95(10) . . ?
C00S C00W C00D 113.45(11) . . ?
C00S C00W C00E 112.41(11) . . ?
C009 C00X C01J 120.28(13) . . ?
C00I C00Y C01A 121.12(13) . . ?
C01U C00Z C00O 118.34(13) . . ?
C024 C00Z C00O 123.06(14) . . ?
C024 C00Z C01U 118.50(14) . . ?
C00J C010 C01L 121.51(12) . . ?
C01T C010 C00J 118.20(14) . . ?
C01T C010 C01L 120.25(13) . . ?
C00N C011 C00H 121.89(12) . . ?
C00J C012 C01K 120.57(12) . . ?
C01V C012 C00J 118.02(13) . . ?
C01V C012 C01K 121.22(14) . . ?
C00K C013 C01F 123.88(12) . . ?
C021 C013 C00K 117.88(13) . . ?
C021 C013 C01F 118.18(13) . . ?
C01C C014 C00O 119.44(13) . . ?
C02C C014 C00O 122.61(13) . . ?
C02C C014 C01C 117.92(14) . . ?
C026 C015 C00T 118.28(14) . . ?
C02A C015 C00T 123.13(14) . . ?
C02A C015 C026 118.58(15) . . ?
C01N C016 C00E 120.63(13) . . ?
C00M C017 C01Q 121.03(13) . . ?
C01X C018 C00T 123.68(13) . . ?
C01X C018 C02H 117.83(14) . . ?
C02H C018 C00T 118.47(13) . . ?
C01R C019 C00G 120.32(13) . . ?
C00Y C01A C02R 120.48(14) . . ?
C01J C01A C00Y 117.95(12) . . ?
C01J C01A C02R 121.56(14) . . ?
C01I C01B C00Q 122.59(12) . . ?
C01I C01B C027 117.87(14) . . ?
C027 C01B C00Q 119.51(14) . . ?
C01O C01C C014 120.74(15) . . ?
C00V C01D C01W 121.03(14) . . ?
C00K C01E C029 120.63(13) . . ?
C02B C01E C00K 118.51(13) . . ?
C02B C01E C029 120.83(13) . . ?
C013 C01F C02N 112.42(13) . . ?
C013 C01F C02Q 110.69(12) . . ?
C02Q C01F C02N 110.37(14) . . ?
C01N C01G C022 119.25(13) . . ?
C022 C01H C00E 120.54(13) . . ?
C01B C01I C02G 120.95(16) . . ?
C01A C01J C00X 121.36(13) . . ?
C031 C01K C012 115.33(14) . . ?
C031 C01K C034 110.92(18) . . ?
C034 C01K C012 110.54(14) . . ?
C010 C01L C02D 112.73(13) . . ?
C010 C01L C02F 110.74(13) . . ?
C02F C01L C02D 110.92(13) . . ?
C01G C01N C016 120.42(13) . . ?
C023 C01O C01C 120.63(15) . . ?
C00S C01P C02K 121.03(16) . . ?
C017 C01Q C02W 120.88(14) . . ?
C01R C01Q C017 118.24(13) . . ?
C01R C01Q C02W 120.88(14) . . ?
C019 C01R C01Q 121.23(14) . . ?
C01Z C01T C010 121.36(14) . . ?
C028 C01U C00Z 121.03(16) . . ?
C01Z C01V C012 121.07(15) . . ?
C020 C01W C01D 119.92(15) . . ?
C018 C01X C02P 121.23(16) . . ?
C02M C01Y C00S 120.96(17) . . ?
C01T C01Z C01V 120.09(14) . . ?
C01W C020 C02E 119.79(15) . . ?
C02I C021 C013 121.71(15) . . ?
C01G C022 C01H 120.55(14) . . ?
C01O C023 C02S 119.42(16) . . ?
C00Z C024 C02J 120.18(17) . . ?
C02E C025 C00V 120.66(15) . . ?
C02Y C026 C015 120.92(19) . . ?
C02U C027 C01B 120.69(18) . . ?
C02L C028 C01U 119.97(17) . . ?
C01E C029 C032 112.34(15) . . ?
C033 C029 C01E 112.23(16) . . ?
C033 C029 C032 111.16(16) . . ?
C015 C02A C02Z 120.36(19) . . ?
C02I C02B C01E 121.07(14) . . ?
C014 C02C C02S 121.09(15) . . ?
C020 C02E C025 120.25(16) . . ?
C02T C02G C01I 120.50(18) . . ?
C02X C02H C018 120.83(18) . . ?
C021 C02I C02B 119.80(15) . . ?
C02L C02J C024 120.71(17) . . ?
C02O C02K C01P 120.06(18) . . ?
C02J C02L C028 119.56(16) . . ?
C02O C02M C01Y 120.39(17) . . ?
C02M C02O C02K 119.53(17) . . ?
C02V C02P C01X 120.07(17) . . ?
C023 C02S C02C 120.20(17) . . ?
C02U C02T C02G 119.09(16) . . ?
C02T C02U C027 120.90(17) . . ?
C02P C02V C02X 119.47(16) . . ?
C02V C02X C02H 120.55(18) . . ?
C030 C02Y C026 120.0(2) . . ?
C030 C02Z C02A 120.0(2) . . ?
C02Y C030 C02Z 120.17(19) . . ?
Mg02 O7AA Mg01 93.2(2) . . ?
Mg01 OF Mg02 95.7(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 144.7 1.3 ?
2 0.000 -0.581 0.500 530.4 108.2 '2 x toluene'
3 0.111 0.562 0.007 8.0 0.0 ?
4 0.889 0.437 0.993 8.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.561
_oxdiff_exptl_absorpt_empirical_full_min 0.772
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene/hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_xstr0963
_database_code_depnum_ccdc_archive 'CCDC 2016833'
loop_
_audit_author_name
_audit_author_address
'Clare Bakewell'
;University College London
United Kingdom
;
_audit_update_record             
;
2020-07-16 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H69 Mg N3 Si2'
_chemical_formula_sum            'C59 H69 Mg N3 Si2'
_chemical_formula_weight         900.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mg Si2 C59 H69 N3'
_chemical_oxdiff_usercomment     CB-049
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'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3496(3)
_cell_length_b                   12.7732(3)
_cell_length_c                   19.2070(4)
_cell_angle_alpha                97.5417(18)
_cell_angle_beta                 99.133(2)
_cell_angle_gamma                116.233(3)
_cell_volume                     2612.97(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22460
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1540
_cell_measurement_theta_min      4.0560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -8 3 0.0616
-7 1 4 0.0538
-1 8 -3 0.0572
1 -8 3 0.0660
0 7 -4 0.0549
0 -7 8 0.0569
-8 3 5 0.0530
0 6 -8 0.0669
8 -3 -6 0.0498
0 -3 12 0.0672
0 3 -12 0.0738
7 -4 -7 0.0513
-1 1 -12 0.0689
6 -5 -8 0.0523
-1 -1 -11 0.0738
1 5 7 0.0569
-5 7 5 0.0523
1 7 0 0.0338

_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.107
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9995 -7.9910 3.0301 0.1777 0.8120 -0.5309
-7.0001 1.0075 3.9720 0.1284 0.5446 0.7419
-0.9998 7.9905 -3.0266 -0.2507 -0.8894 0.4348
0.9998 -7.9905 3.0266 0.2507 0.8894 -0.4348
0.0007 6.9895 -4.0201 -0.1757 -0.8848 0.2879
-0.0032 -6.9842 8.0198 -0.1373 0.9981 -0.2634
-8.0009 3.0078 4.9626 -0.0164 0.4298 0.9333
0.0034 5.9849 -8.0168 0.2071 -0.8878 0.2188
8.0015 -3.0091 -5.9625 0.0947 -0.4581 -0.9395
-0.0066 -2.9818 12.0078 -0.7296 0.6704 -0.0605
0.0066 2.9818 -12.0078 0.7296 -0.6704 0.0605
7.0028 -4.0093 -6.9631 0.3158 -0.2988 -0.8941
-0.9925 0.9837 -12.0055 0.9423 -0.3725 0.0674
6.0040 -5.0095 -7.9637 0.5369 -0.1395 -0.8487
-0.9926 -1.0135 -10.9998 1.0036 -0.1237 -0.0158
0.9940 5.0052 6.9885 -0.9699 -0.4304 0.1698
-5.0030 7.0036 4.9616 -0.5148 -0.2432 0.8235
0.9978 6.9944 -0.0168 -0.5618 -0.8490 0.2162

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41210
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.514
_diffrn_reflns_theta_min         3.962
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -10.00   1.00    1.00    --  -42.62 -77.00 -90.00  102
  2  ω   -117.00 -10.00   1.00    1.00    --  -42.62 -77.00  60.00  107
  3  ω    -74.00 -17.00   1.00    1.00    --  -42.62 -77.00 150.00   57
  4  ω    -65.00  29.00   1.00    1.00    --  -42.62  57.00-180.00   94
  5  ω    -50.00 -14.00   1.00    1.00    --  -42.62 -57.00 150.00   36
  6  ω    -68.00  26.00   1.00    1.00    --  -42.62  57.00 -30.00   94
  7  ω    -95.00 -21.00   1.00    1.00    --  -42.62 -38.00 -90.00   74
  8  ω    -42.00 -11.00   1.00    1.00    --  -42.62 -77.00-150.00   31
  9  ω   -118.00 -80.00   1.00    1.00    --  -42.62 -77.00-150.00   38
 10  ω    -58.00 -10.00   1.00    1.00    --  -42.62 -77.00 -30.00   48
 11  ω   -117.00 -85.00   1.00    1.00    --  -42.62 -77.00 150.00   32
 12  ω     25.00  75.00   1.00    1.00    --   42.62-125.00 -90.00   50
 13  ω      2.00  71.00   1.00    1.00    --   42.62 -99.00  60.00   69
 14  ω      7.00  32.00   1.00    1.00    --   42.62  87.00 -19.06   25
 15  ω     33.00 116.00   1.00    3.94    --  106.06-125.00  30.00   83
 16  ω     73.00  99.00   1.00    3.94    --  106.06  77.00   0.00   26
 17  ω     30.00 139.00   1.00    3.94    --  106.06 -77.00  30.00  109
 18  ω     77.00 138.00   1.00    3.94    --  106.06  61.00 150.00   61
 19  ω     73.00 102.00   1.00    3.94    --  106.06  77.00  60.00   29
 20  ω     75.00 101.00   1.00    3.94    --  106.06  71.00  20.79   26
 21  ω     73.00 177.00   1.00    3.94    --  106.06  77.00  81.76  104
 22  ω     73.00 175.00   1.00    3.94    --  106.06  77.00-150.00  102
 23  ω    103.00 133.00   1.00    3.94    --  106.06  77.00 120.00   30
 24  ω     73.00 101.00   1.00    3.94    --  106.06  77.00 -30.00   28
 25  ω     77.00 141.00   1.00    3.94    --  106.06  61.00 -30.00   64
 26  ω    146.00 172.00   1.00    3.94    --  106.06  61.00 150.00   26
 27  ω     77.00 102.00   1.00    3.94    --  106.06  61.00 120.00   25
 28  ω     30.00 135.00   1.00    3.94    --  106.06 -77.00-180.00  105
 29  ω     73.00  99.00   1.00    3.94    --  106.06  77.00  30.00   26
 30  ω    108.00 140.00   1.00    3.94    --  106.06  77.00  30.00   32
 31  ω     78.00 103.00   1.00    3.94    --  106.06  61.00-150.00   25
 32  ω    127.00 154.00   1.00    3.94    --  106.06  61.00 -78.03   27
 33  ω     73.00  99.00   1.00    3.94    --  106.06  77.00 150.00   26
 34  ω     77.00 105.00   1.00    3.94    --  106.06  61.00 -90.00   28
 35  ω     73.00  98.00   1.00    3.94    --  106.06  77.00-180.00   25
 36  ω    111.00 178.00   1.00    3.94    --  106.06  77.00-120.00   67
 37  ω     77.00 166.00   1.00    3.94    --  106.06  61.00-180.00   89
 38  ω     77.00 175.00   1.00    3.94    --  106.06  61.00 -60.00   98
 39  ω     73.00  98.00   1.00    3.94    --  106.06  77.00 -60.00   25
 40  ω     73.00  98.00   1.00    3.94    --  106.06  77.00-120.00   25
 41  ω     88.00 117.00   1.00    3.94    --  106.06-125.00-180.00   29
 42  ω     73.00  99.00   1.00    3.94    --  106.06  77.00 120.00   26
 43  ω     77.00 103.00   1.00    3.94    --  106.06  61.00-120.00   26
 44  ω    143.00 174.00   1.00    3.94    --  106.06  77.00  30.00   31
 45  ω     77.00 172.00   1.00    3.94    --  106.06  61.00  60.00   95
 46  ω     78.00 103.00   1.00    3.94    --  106.06  61.00 -78.03   25
 47  ω     75.00 177.00   1.00    3.94    --  106.06  71.00  -6.10  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0728189000
_diffrn_orient_matrix_UB_12      -0.0701146000
_diffrn_orient_matrix_UB_13      -0.0782099000
_diffrn_orient_matrix_UB_21      -0.0775515000
_diffrn_orient_matrix_UB_22      -0.1102504000
_diffrn_orient_matrix_UB_23      0.0284059000
_diffrn_orient_matrix_UB_31      -0.0961508000
_diffrn_orient_matrix_UB_32      0.0446486000
_diffrn_orient_matrix_UB_33      0.0059958000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9018
_reflns_number_total             10353
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.101
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1381
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C41(H41), C28(H28), C10(H10), C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C19(H19), C53(H53), C47(H47), C36(H36), C32(H32), C5(H5),
 C3(H3), C30(H30), C34(H34), C33(H33), C52(H52), C49(H49), C18(H18), C15(H15),
 C51(H51), C46(H46), C40(H40), C50(H50), C4(H4), C37(H37), C31(H31), C16(H16),
 C45(H45), C43(H43), C38(H38), C39(H39), C44(H44)
2.c Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C54(H54a,H54b,H54c), C12(H12a,H12b,H12c), C11(H11a,H11b,
 H11c), C20(H20a,H20b,H20c), C57(H57a,H57b,H57c), C55(H55a,H55b,H55c), C8(H8a,
 H8b,H8c), C9(H9a,H9b,H9c), C59(H59a,H59b,H59c), C56(H56a,H56b,H56c), C58(H58a,
 H58b,H58c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Si1 Si 0.59783(3) 0.69261(3) 0.33452(2) 0.02481(11) Uani 1 1 d . . . . .
Si2 Si 0.42518(4) 0.79840(3) 0.29626(2) 0.02757(11) Uani 1 1 d . . . . .
Mg1 Mg 0.30834(4) 0.52766(4) 0.30062(2) 0.02134(12) Uani 1 1 d . . . . .
N2 N 0.11862(10) 0.41111(9) 0.26422(5) 0.0185(2) Uani 1 1 d . . . . .
N1 N 0.26092(10) 0.36003(9) 0.23817(6) 0.0201(2) Uani 1 1 d . . . . .
N3 N 0.45454(10) 0.68401(9) 0.31199(6) 0.0228(2) Uani 1 1 d . . . . .
C21 C 0.00077(11) 0.38736(10) 0.27737(6) 0.0179(2) Uani 1 1 d . . . . .
C22 C -0.09452(12) 0.38548(11) 0.22574(6) 0.0189(2) Uani 1 1 d . . . . .
C13 C 0.14047(12) 0.32508(11) 0.23250(6) 0.0179(2) Uani 1 1 d . . . . .
C14 C 0.03889(12) 0.20222(11) 0.19260(7) 0.0200(3) Uani 1 1 d . . . . .
C41 C 0.08527(12) 0.36094(11) 0.39878(6) 0.0208(3) Uani 1 1 d . . . . .
H41 H 0.110399 0.308422 0.371701 0.025 Uiso 1 1 calc R . . . .
C23 C -0.20895(12) 0.35692(11) 0.24269(7) 0.0209(3) Uani 1 1 d . . . . .
H23 H -0.272633 0.355139 0.208573 0.025 Uiso 1 1 calc R . . . .
C26 C -0.01899(12) 0.36375(10) 0.34550(6) 0.0190(2) Uani 1 1 d . . . . .
C25 C -0.13351(12) 0.33669(11) 0.36001(6) 0.0207(3) Uani 1 1 d . . . . .
H25 H -0.145913 0.321874 0.404988 0.025 Uiso 1 1 calc R . . . .
C29 C -0.19347(12) 0.32371(11) 0.09099(6) 0.0214(3) Uani 1 1 d . . . . .
C48 C 0.19990(12) 0.48266(12) 0.42515(6) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.28864(12) 0.17952(11) 0.23276(7) 0.0233(3) Uani 1 1 d . . . . .
C24 C -0.23069(12) 0.33111(11) 0.30885(7) 0.0211(3) Uani 1 1 d . . . . .
C19 C -0.05727(13) 0.13458(11) 0.22312(7) 0.0233(3) Uani 1 1 d . . . . .
H19 H -0.058472 0.165707 0.269394 0.028 Uiso 1 1 calc R . . . .
C1 C 0.30606(12) 0.28400(11) 0.20835(7) 0.0212(3) Uani 1 1 d . . . . .
C28 C -0.07663(12) 0.40891(11) 0.15122(6) 0.0200(3) Uani 1 1 d . . . . .
H28 H -0.010683 0.389931 0.142186 0.024 Uiso 1 1 calc R . . . .
C10 C 0.23120(13) 0.14823(12) 0.29650(7) 0.0251(3) Uani 1 1 d . . . . .
H10 H 0.191827 0.198698 0.306092 0.030 Uiso 1 1 calc R . . . .
C7 C 0.40020(14) 0.43641(13) 0.13362(8) 0.0306(3) Uani 1 1 d . . . . .
H7 H 0.419969 0.496520 0.177564 0.037 Uiso 1 1 calc R . . . .
C35 C -0.03276(12) 0.53867(12) 0.14638(7) 0.0228(3) Uani 1 1 d . . . . .
C27 C -0.35700(13) 0.29253(13) 0.32409(8) 0.0283(3) Uani 1 1 d . . . . .
H27A H -0.411338 0.297511 0.284478 0.043 Uiso 1 1 calc GR . . . .
H27B H -0.349402 0.344076 0.367768 0.043 Uiso 1 1 calc GR . . . .
H27C H -0.390817 0.211391 0.329741 0.043 Uiso 1 1 calc GR . . . .
C42 C 0.04636(12) 0.30749(12) 0.46334(7) 0.0231(3) Uani 1 1 d . . . . .
C6 C 0.37570(13) 0.31966(13) 0.15634(7) 0.0256(3) Uani 1 1 d . . . . .
C53 C 0.31750(13) 0.49022(13) 0.44347(7) 0.0264(3) Uani 1 1 d . . . . .
H53 H 0.326202 0.421417 0.433906 0.032 Uiso 1 1 calc R . . . .
C47 C 0.08129(14) 0.37769(13) 0.53253(7) 0.0268(3) Uani 1 1 d . . . . .
H47 H 0.129109 0.460363 0.540485 0.032 Uiso 1 1 calc R . . . .
C36 C -0.07551(13) 0.61051(12) 0.18074(7) 0.0272(3) Uani 1 1 d . . . . .
H36 H -0.126799 0.581872 0.211857 0.033 Uiso 1 1 calc R . . . .
C32 C -0.40042(14) 0.16009(14) -0.02012(7) 0.0326(3) Uani 1 1 d . . . . .
H32 H -0.468767 0.105926 -0.057364 0.039 Uiso 1 1 calc R . . . .
C17 C -0.15331(14) -0.02818(12) 0.11651(8) 0.0299(3) Uani 1 1 d . . . . .
C5 C 0.42022(15) 0.24516(15) 0.12664(7) 0.0322(3) Uani 1 1 d . . . . .
H5 H 0.466300 0.267375 0.092303 0.039 Uiso 1 1 calc R . . . .
C3 C 0.33277(15) 0.10715(13) 0.20038(8) 0.0309(3) Uani 1 1 d . . . . .
H3 H 0.318815 0.036333 0.214635 0.037 Uiso 1 1 calc R . . . .
C30 C -0.26427(14) 0.36231(13) 0.04869(7) 0.0272(3) Uani 1 1 d . . . . .
H30 H -0.242581 0.443278 0.057082 0.033 Uiso 1 1 calc R . . . .
C34 C -0.22885(14) 0.20220(13) 0.07697(8) 0.0311(3) Uani 1 1 d . . . . .
H34 H -0.183161 0.174623 0.105183 0.037 Uiso 1 1 calc R . . . .
C33 C -0.33108(16) 0.12107(13) 0.02166(8) 0.0352(3) Uani 1 1 d . . . . .
H33 H -0.352745 0.040099 0.012832 0.042 Uiso 1 1 calc R . . . .
C52 C 0.42219(14) 0.60050(15) 0.47608(8) 0.0330(3) Uani 1 1 d . . . . .
H52 H 0.500155 0.604709 0.488484 0.040 Uiso 1 1 calc R . . . .
C49 C 0.19036(13) 0.58758(12) 0.43836(7) 0.0268(3) Uani 1 1 d . . . . .
H49 H 0.112930 0.584289 0.425202 0.032 Uiso 1 1 calc R . . . .
C18 C -0.15125(14) 0.02155(12) 0.18560(8) 0.0282(3) Uani 1 1 d . . . . .
H18 H -0.214065 -0.021609 0.207325 0.034 Uiso 1 1 calc R . . . .
C15 C 0.03728(13) 0.15196(13) 0.12332(8) 0.0297(3) Uani 1 1 d . . . . .
H15 H 0.100423 0.194402 0.101601 0.036 Uiso 1 1 calc R . . . .
C51 C 0.41044(14) 0.70356(13) 0.49002(7) 0.0320(3) Uani 1 1 d . . . . .
H51 H 0.480220 0.776768 0.512177 0.038 Uiso 1 1 calc R . . . .
C46 C 0.04606(15) 0.32664(15) 0.59055(8) 0.0327(3) Uani 1 1 d . . . . .
H46 H 0.070153 0.375252 0.636588 0.039 Uiso 1 1 calc R . . . .
C40 C 0.04526(15) 0.58455(13) 0.10092(8) 0.0318(3) Uani 1 1 d . . . . .
H40 H 0.074691 0.537709 0.077560 0.038 Uiso 1 1 calc R . . . .
C50 C 0.29476(15) 0.69739(13) 0.47094(7) 0.0306(3) Uani 1 1 d . . . . .
H50 H 0.286657 0.766612 0.479861 0.037 Uiso 1 1 calc R . . . .
C4 C 0.39706(16) 0.13906(15) 0.14734(8) 0.0353(3) Uani 1 1 d . . . . .
H4 H 0.424690 0.089149 0.125608 0.042 Uiso 1 1 calc R . . . .
C54 C 0.58148(15) 0.54118(14) 0.33982(9) 0.0358(3) Uani 1 1 d . . . . .
H54A H 0.531935 0.510008 0.373245 0.054 Uiso 1 1 calc GR . . . .
H54B H 0.662367 0.547859 0.356137 0.054 Uiso 1 1 calc GR . . . .
H54C H 0.541752 0.488021 0.292783 0.054 Uiso 1 1 calc GR . . . .
C37 C -0.04231(16) 0.72462(13) 0.16900(9) 0.0342(3) Uani 1 1 d . . . . .
H37 H -0.072448 0.771340 0.191731 0.041 Uiso 1 1 calc R . . . .
C31 C -0.36770(14) 0.28026(14) -0.00630(8) 0.0321(3) Uani 1 1 d . . . . .
H31 H -0.415120 0.306861 -0.033940 0.038 Uiso 1 1 calc R . . . .
C16 C -0.05791(15) 0.03877(14) 0.08620(8) 0.0359(4) Uani 1 1 d . . . . .
H16 H -0.057327 0.007365 0.039834 0.043 Uiso 1 1 calc R . . . .
C45 C -0.02432(16) 0.20438(17) 0.57960(9) 0.0409(4) Uani 1 1 d . . . . .
H45 H -0.048843 0.170119 0.617973 0.049 Uiso 1 1 calc R . . . .
C43 C -0.02314(17) 0.18398(14) 0.45313(9) 0.0387(4) Uani 1 1 d . . . . .
H43 H -0.046340 0.135086 0.407283 0.046 Uiso 1 1 calc R . . . .
C12 C 0.13111(16) 0.01783(13) 0.28191(10) 0.0375(4) Uani 1 1 d . . . . .
H12A H 0.070744 -0.001210 0.237662 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.090873 0.006228 0.321198 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.168752 -0.033580 0.277697 0.056 Uiso 1 1 calc GR . . . .
C38 C 0.03543(17) 0.76911(14) 0.12363(9) 0.0397(4) Uani 1 1 d . . . . .
H38 H 0.057582 0.845553 0.115914 0.048 Uiso 1 1 calc R . . . .
C11 C 0.33363(16) 0.17924(16) 0.36395(8) 0.0380(4) Uani 1 1 d . . . . .
H11A H 0.371435 0.128447 0.356977 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.298257 0.167226 0.405112 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.395509 0.261503 0.372117 0.057 Uiso 1 1 calc GR . . . .
C39 C 0.07994(17) 0.69943(15) 0.08987(9) 0.0400(4) Uani 1 1 d . . . . .
H39 H 0.132986 0.729251 0.059811 0.048 Uiso 1 1 calc R . . . .
C20 C -0.25605(17) -0.15080(14) 0.07599(10) 0.0420(4) Uani 1 1 d . . . . .
H20A H -0.229500 -0.209735 0.082791 0.063 Uiso 1 1 calc GR . . . .
H20B H -0.275076 -0.152144 0.025337 0.063 Uiso 1 1 calc GR . . . .
H20C H -0.328918 -0.168520 0.094083 0.063 Uiso 1 1 calc GR . . . .
C57 C 0.5135(2) 0.93955(16) 0.36996(12) 0.0578(6) Uani 1 1 d . . . . .
H57A H 0.503747 0.920321 0.416007 0.087 Uiso 1 1 calc GR . . . .
H57B H 0.481603 0.994224 0.361524 0.087 Uiso 1 1 calc GR . . . .
H57C H 0.600133 0.976062 0.369931 0.087 Uiso 1 1 calc GR . . . .
C55 C 0.69956(15) 0.79749(15) 0.42385(10) 0.0417(4) Uani 1 1 d . . . . .
H55A H 0.713136 0.877174 0.422576 0.062 Uiso 1 1 calc GR . . . .
H55B H 0.778023 0.796968 0.432635 0.062 Uiso 1 1 calc GR . . . .
H55C H 0.659411 0.771835 0.461897 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.28530(18) 0.42545(16) 0.08241(9) 0.0427(4) Uani 1 1 d . . . . .
H8A H 0.263223 0.367033 0.038606 0.064 Uiso 1 1 calc GR . . . .
H8B H 0.303486 0.501638 0.071155 0.064 Uiso 1 1 calc GR . . . .
H8C H 0.217182 0.400823 0.105379 0.064 Uiso 1 1 calc GR . . . .
C9 C 0.51157(19) 0.48378(18) 0.09957(11) 0.0484(4) Uani 1 1 d . . . . .
H9A H 0.582902 0.489074 0.131494 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.529159 0.561799 0.091714 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.492552 0.430192 0.054118 0.073 Uiso 1 1 calc GR . . . .
C59 C 0.25623(17) 0.75042(16) 0.28816(10) 0.0424(4) Uani 1 1 d . . . . .
H59A H 0.207356 0.671078 0.257967 0.064 Uiso 1 1 calc GR . . . .
H59B H 0.234857 0.804903 0.267009 0.064 Uiso 1 1 calc GR . . . .
H59C H 0.239722 0.750644 0.335352 0.064 Uiso 1 1 calc GR . . . .
C44 C -0.05840(18) 0.13268(16) 0.51089(10) 0.0481(5) Uani 1 1 d . . . . .
H44 H -0.105015 0.049932 0.503329 0.058 Uiso 1 1 calc R . . . .
C56 C 0.69479(18) 0.7446(2) 0.26798(11) 0.0531(5) Uani 1 1 d . . . . .
H56A H 0.646373 0.699619 0.219924 0.080 Uiso 1 1 calc GR . . . .
H56B H 0.766490 0.732648 0.279151 0.080 Uiso 1 1 calc GR . . . .
H56C H 0.721153 0.828244 0.270792 0.080 Uiso 1 1 calc GR . . . .
C58 C 0.4595(3) 0.8420(2) 0.21024(13) 0.0643(6) Uani 1 1 d . . . . .
H58A H 0.546850 0.872093 0.213256 0.096 Uiso 1 1 calc GR . . . .
H58B H 0.436701 0.903071 0.202584 0.096 Uiso 1 1 calc GR . . . .
H58C H 0.412762 0.773218 0.170576 0.096 Uiso 1 1 calc GR . . . .


_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
Si1 N3 1.7039(12) . ?
Si1 C54 1.8722(16) . ?
Si1 C55 1.8818(16) . ?
Si1 C56 1.8745(18) . ?
Si2 N3 1.7051(12) . ?
Si2 C57 1.8829(19) . ?
Si2 C59 1.8694(19) . ?
Si2 C58 1.8641(19) . ?
Mg1 N2 2.0779(11) . ?
Mg1 N1 2.0883(11) . ?
Mg1 N3 1.9668(12) . ?
N2 C21 1.4215(16) . ?
N2 C13 1.3379(17) . ?
N1 C13 1.3315(17) . ?
N1 C1 1.4197(17) . ?
C21 C22 1.4024(17) . ?
C21 C26 1.4152(17) . ?
C22 C23 1.3991(18) . ?
C22 C28 1.5303(16) . ?
C13 C14 1.5042(16) . ?
C14 C19 1.3954(18) . ?
C14 C15 1.3924(19) . ?
C41 C26 1.5294(17) . ?
C41 C48 1.5158(17) . ?
C41 C42 1.5348(17) . ?
C23 C24 1.3912(18) . ?
C26 C25 1.3840(19) . ?
C25 C24 1.3938(18) . ?
C29 C28 1.5349(17) . ?
C29 C30 1.3887(19) . ?
C29 C34 1.3878(19) . ?
C48 C53 1.3954(19) . ?
C48 C49 1.391(2) . ?
C2 C1 1.4105(19) . ?
C2 C10 1.5215(19) . ?
C2 C3 1.393(2) . ?
C24 C27 1.5050(18) . ?
C19 C18 1.3896(19) . ?
C1 C6 1.4111(19) . ?
C28 C35 1.5205(17) . ?
C10 C12 1.5258(19) . ?
C10 C11 1.529(2) . ?
C7 C6 1.523(2) . ?
C7 C8 1.532(2) . ?
C7 C9 1.529(2) . ?
C35 C36 1.391(2) . ?
C35 C40 1.392(2) . ?
C42 C47 1.385(2) . ?
C42 C43 1.390(2) . ?
C6 C5 1.397(2) . ?
C53 C52 1.396(2) . ?
C47 C46 1.397(2) . ?
C36 C37 1.389(2) . ?
C32 C33 1.375(2) . ?
C32 C31 1.379(2) . ?
C17 C18 1.385(2) . ?
C17 C16 1.384(2) . ?
C17 C20 1.5095(19) . ?
C5 C4 1.383(2) . ?
C3 C4 1.384(2) . ?
C30 C31 1.394(2) . ?
C34 C33 1.387(2) . ?
C52 C51 1.384(2) . ?
C49 C50 1.391(2) . ?
C15 C16 1.393(2) . ?
C51 C50 1.381(2) . ?
C46 C45 1.376(2) . ?
C40 C39 1.392(2) . ?
C37 C38 1.385(2) . ?
C45 C44 1.387(3) . ?
C43 C44 1.393(2) . ?
C38 C39 1.382(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Si1 C54 109.99(6) . . ?
N3 Si1 C55 114.60(7) . . ?
N3 Si1 C56 114.38(8) . . ?
C54 Si1 C55 106.90(8) . . ?
C54 Si1 C56 106.00(10) . . ?
C56 Si1 C55 104.32(9) . . ?
N3 Si2 C57 114.46(8) . . ?
N3 Si2 C59 109.31(7) . . ?
N3 Si2 C58 112.93(9) . . ?
C59 Si2 C57 106.44(10) . . ?
C58 Si2 C57 106.57(12) . . ?
C58 Si2 C59 106.67(10) . . ?
N2 Mg1 N1 64.71(4) . . ?
N3 Mg1 N2 151.51(5) . . ?
N3 Mg1 N1 129.81(5) . . ?
C21 N2 Mg1 143.26(8) . . ?
C13 N2 Mg1 91.09(8) . . ?
C13 N2 C21 122.55(10) . . ?
C13 N1 Mg1 90.82(8) . . ?
C13 N1 C1 123.20(10) . . ?
C1 N1 Mg1 145.90(9) . . ?
Si1 N3 Si2 125.96(7) . . ?
Si1 N3 Mg1 117.69(6) . . ?
Si2 N3 Mg1 116.34(7) . . ?
C22 C21 N2 122.66(11) . . ?
C22 C21 C26 119.98(12) . . ?
C26 C21 N2 117.36(11) . . ?
C21 C22 C28 121.20(11) . . ?
C23 C22 C21 118.50(11) . . ?
C23 C22 C28 120.25(11) . . ?
N2 C13 C14 123.35(11) . . ?
N1 C13 N2 113.29(11) . . ?
N1 C13 C14 123.33(11) . . ?
C19 C14 C13 121.59(11) . . ?
C15 C14 C13 120.92(12) . . ?
C15 C14 C19 117.49(12) . . ?
C26 C41 C42 114.61(11) . . ?
C48 C41 C26 112.39(10) . . ?
C48 C41 C42 110.22(10) . . ?
C24 C23 C22 122.22(12) . . ?
C21 C26 C41 118.19(11) . . ?
C25 C26 C21 119.46(12) . . ?
C25 C26 C41 122.22(11) . . ?
C26 C25 C24 121.59(11) . . ?
C30 C29 C28 123.33(12) . . ?
C34 C29 C28 118.45(12) . . ?
C34 C29 C30 118.21(12) . . ?
C53 C48 C41 119.82(12) . . ?
C49 C48 C41 121.43(12) . . ?
C49 C48 C53 118.46(12) . . ?
C1 C2 C10 121.99(12) . . ?
C3 C2 C1 118.74(13) . . ?
C3 C2 C10 119.14(12) . . ?
C23 C24 C25 118.22(12) . . ?
C23 C24 C27 121.35(12) . . ?
C25 C24 C27 120.37(12) . . ?
C18 C19 C14 121.17(13) . . ?
C2 C1 N1 121.37(12) . . ?
C2 C1 C6 120.55(13) . . ?
C6 C1 N1 117.97(12) . . ?
C22 C28 C29 111.53(10) . . ?
C35 C28 C22 114.27(10) . . ?
C35 C28 C29 111.19(10) . . ?
C2 C10 C12 113.36(12) . . ?
C2 C10 C11 109.66(12) . . ?
C12 C10 C11 110.85(12) . . ?
C6 C7 C8 112.13(12) . . ?
C6 C7 C9 112.88(14) . . ?
C9 C7 C8 109.84(14) . . ?
C36 C35 C28 122.73(12) . . ?
C36 C35 C40 118.40(13) . . ?
C40 C35 C28 118.65(13) . . ?
C47 C42 C41 122.38(12) . . ?
C47 C42 C43 118.25(13) . . ?
C43 C42 C41 119.34(12) . . ?
C1 C6 C7 120.07(13) . . ?
C5 C6 C1 118.29(13) . . ?
C5 C6 C7 121.64(13) . . ?
C48 C53 C52 120.36(14) . . ?
C42 C47 C46 121.24(14) . . ?
C37 C36 C35 120.63(13) . . ?
C33 C32 C31 119.38(13) . . ?
C18 C17 C20 121.03(15) . . ?
C16 C17 C18 117.52(13) . . ?
C16 C17 C20 121.45(15) . . ?
C4 C5 C6 121.25(14) . . ?
C4 C3 C2 120.97(14) . . ?
C29 C30 C31 120.30(14) . . ?
C33 C34 C29 121.26(14) . . ?
C32 C33 C34 120.15(14) . . ?
C51 C52 C53 120.29(14) . . ?
C48 C49 C50 121.08(14) . . ?
C17 C18 C19 121.37(13) . . ?
C14 C15 C16 120.71(14) . . ?
C50 C51 C52 119.81(13) . . ?
C45 C46 C47 119.99(14) . . ?
C35 C40 C39 121.03(15) . . ?
C51 C50 C49 119.97(14) . . ?
C5 C4 C3 120.00(14) . . ?
C38 C37 C36 120.33(15) . . ?
C32 C31 C30 120.69(14) . . ?
C17 C16 C15 121.75(14) . . ?
C46 C45 C44 119.49(14) . . ?
C42 C43 C44 120.67(15) . . ?
C39 C38 C37 119.70(14) . . ?
C38 C39 C40 119.90(15) . . ?
C45 C44 C43 120.34(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.332
_oxdiff_exptl_absorpt_empirical_full_min 0.762
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene/hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_xstr1057
_database_code_depnum_ccdc_archive 'CCDC 2016832'
loop_
_audit_author_name
_audit_author_address
'Clare Bakewell'
;University College London
United Kingdom
;
_audit_update_record             
;
2020-07-16 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT331_xstr1057            
;
PROBLEM: Small Aver Phenyl C-C Dist C81      --C86      .       1.35 Ang.
RESPONSE: This occurs due to some slight disorder in the associated toluene molecule that could not be modelled as two overlaying molecules
;
# Added during the CSD deposition process: Thursday 16 July 2020 02:53 PM
# end Validation Reply Form

_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H79 Mg N3 Si2, C7 H8'
_chemical_formula_sum            'C87 H87 Mg N3 Si2'
_chemical_formula_weight         1255.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mg C85 H79 N3 Si'
_chemical_oxdiff_usercomment     CB-122
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'
Si Si 0.2541 0.3302 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.6130(3)
_cell_length_b                   17.0913(3)
_cell_length_c                   17.1689(3)
_cell_angle_alpha                84.511(2)
_cell_angle_beta                 69.542(2)
_cell_angle_gamma                64.578(2)
_cell_volume                     3868.85(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34689
_cell_measurement_temperature    150.41(14)
_cell_measurement_theta_max      72.5720
_cell_measurement_theta_min      4.8750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -8 -8 0.0759
8 8 8 0.0617
0 0 10 0.1205
0 0 -10 0.1032
8 -2 7 0.0821
-8 1 -7 0.0494
-7 -6 4 0.1484
-3 -11 -3 0.1301
3 11 3 0.0643
3 -1 11 0.0973
8 3 9 0.0610
9 4 8 0.0731
6 7 -5 0.1287
3 -8 2 0.1231
-5 -10 -6 0.1038

_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.132
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.9981 -7.9980 -7.9890 -0.8769 -0.4441 -0.2908
7.9981 7.9980 7.9890 0.8769 0.4441 0.2908
0.0031 0.0121 9.9965 0.6069 0.3200 -0.6705
-0.0031 -0.0121 -9.9965 -0.6069 -0.3200 0.6705
7.9914 -2.0059 7.0055 0.0802 1.0276 0.0765
-7.9920 1.0057 -7.0039 -0.1538 -0.9661 -0.1046
-6.9943 -5.9847 4.0042 -0.0261 -0.0981 -0.9639
-3.0045 -11.0014 -2.9830 -0.9177 0.3259 -0.3342
3.0045 11.0014 2.9830 0.9177 -0.3259 0.3342
2.9992 -0.9922 10.9995 0.5200 0.6688 -0.5399
7.9952 2.9978 8.9967 0.5696 0.7838 0.0831
8.9943 3.9952 7.9960 0.5578 0.7753 0.2535
5.9958 6.9855 -5.0060 0.0637 -0.0805 0.9838
2.9919 -8.0049 2.0140 -0.5415 0.8117 -0.1334
-5.0024 -10.0013 -5.9847 -0.9768 -0.0017 -0.2554

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66096
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.769
_diffrn_reflns_theta_min         3.352
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.41(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -20.00   1.00    1.26    --  -42.62 -77.00-150.00   39
  2  ω    -85.00 -12.00   1.00    1.26    --  -42.62 -77.00 -30.00   73
  3  ω    -59.00 -10.00   1.00    1.26    --  -42.62 -77.00  30.00   49
  4  ω   -118.00 -59.00   1.00    1.26    --  -42.62 -77.00-120.00   59
  5  ω    -36.00 -10.00   1.00    1.26    --  -42.62 -77.00-120.00   26
  6  ω    -93.00  -2.00   1.00    1.26    --  -42.62 125.00  60.00   91
  7  ω    -58.00 -14.00   1.00    1.26    --  -42.62 -57.00-120.00   44
  8  ω    -59.00  31.00   1.00    1.26    --  -42.62  38.00 -90.00   90
  9  ω   -113.00 -24.00   1.00    1.26    --  -42.62 -38.00 120.00   89
 10  ω    -72.00 -10.00   1.00    1.26    --  -42.62 -77.00 120.00   62
 11  ω   -112.00 -81.00   1.00    1.26    --  -42.62 -77.00 120.00   31
 12  ω      1.00  71.00   1.00    1.26    --   42.62 -99.00   0.00   70
 13  ω      2.00  73.00   1.00    1.26    --   42.62  19.00   0.00   71
 14  ω     87.00 119.00   1.00    1.26    --   42.62  19.00   0.00   32
 15  ω     75.00 113.00   1.00    5.05    --  104.49-125.00  30.00   38
 16  ω     75.00 162.00   1.00    5.05    --  104.49  62.00 148.51   87
 17  ω     75.00 146.00   1.00    5.05    --  104.49  64.00-173.30   71
 18  ω     73.00  99.00   1.00    5.05    --  104.49  71.00 168.72   26
 19  ω     76.00 102.00   1.00    5.05    --  104.49  59.00 -10.35   26
 20  ω     73.00  99.00   1.00    5.05    --  104.49  72.00  19.55   26
 21  ω     75.00 176.00   1.00    5.05    --  104.49  62.00 -47.90  101
 22  ω     22.00 101.00   1.00    5.05    --  104.49 -94.00 -90.00   79
 23  ω     31.00 118.00   1.00    5.05    --  104.49-125.00-180.00   87
 24  ω     72.00  98.00   1.00    5.05    --  104.49  77.00 150.00   26
 25  ω     95.00 167.00   1.00    5.05    --  104.49 125.00 -30.00   72
 26  ω     23.00 103.00   1.00    5.05    --  104.49 -94.00  60.00   80
 27  ω     72.00  98.00   1.00    5.05    --  104.49  77.00 -90.00   26
 28  ω     75.00 101.00   1.00    5.05    --  104.49  61.00 -30.00   26
 29  ω     77.00 136.00   1.00    5.05    --  104.49  60.00 112.10   59
 30  ω     72.00  98.00   1.00    5.05    --  104.49  77.00  60.00   26
 31  ω     75.00 114.00   1.00    5.05    --  104.49  61.00  90.00   39
 32  ω     72.00 177.00   1.00    5.05    --  104.49  77.00-120.00  105
 33  ω     74.00  99.00   1.00    5.05    --  104.49  72.00-130.83   25
 34  ω     75.00 177.00   1.00    5.05    --  104.49  61.00-144.61  102
 35  ω     31.00 115.00   1.00    5.05    --  104.49 -45.00 -90.00   84
 36  ω     76.00 134.00   1.00    5.05    --  104.49  61.00 -60.00   58
 37  ω     72.00  98.00   1.00    5.05    --  104.49  77.00-150.00   26
 38  ω    146.00 173.00   1.00    5.05    --  104.49  61.00   0.00   27
 39  ω     78.00 107.00   1.00    5.05    --  104.49 -94.00-180.00   29
 40  ω     72.00  98.00   1.00    5.05    --  104.49  77.00   0.00   26
 41  ω     72.00  98.00   1.00    5.05    --  104.49  75.00-102.54   26
 42  ω    115.00 141.00   1.00    5.05    --  104.49  61.00  90.00   26
 43  ω     73.00  98.00   1.00    5.05    --  104.49  77.00 -60.00   25
 44  ω     75.00 139.00   1.00    5.05    --  104.49  61.00   0.00   64
 45  ω     38.00  69.00   1.00    5.05    --  104.49 -94.00-180.00   31
 46  ω     75.00 157.00   1.00    5.05    --  104.49  61.00 120.00   82
 47  ω     72.00  99.00   1.00    5.05    --  104.49  77.00-180.00   27
 48  ω     74.00 101.00   1.00    5.05    --  104.49  68.00  34.65   27
 49  ω     74.00 177.00   1.00    5.05    --  104.49  68.00  51.82  103
 50  ω     73.00  99.00   1.00    5.05    --  104.49  71.00  -0.86   26
 51  ω     74.00 101.00   1.00    5.05    --  104.49  68.00  90.67   27
 52  ω     74.00 100.00   1.00    5.05    --  104.49  66.00 132.24   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0246146000
_diffrn_orient_matrix_UB_12      0.0736958000
_diffrn_orient_matrix_UB_13      0.0606300000
_diffrn_orient_matrix_UB_21      0.0850387000
_diffrn_orient_matrix_UB_22      -0.0615449000
_diffrn_orient_matrix_UB_23      0.0320612000
_diffrn_orient_matrix_UB_31      0.0754373000
_diffrn_orient_matrix_UB_32      0.0279772000
_diffrn_orient_matrix_UB_33      -0.0671275000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13228
_reflns_number_total             15170
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         15170
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.043
_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)+(0.0532P)²+1.6308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C86-C85 \\sim C85-C84 \\sim C84-C83 \\sim C83-C82 \\sim C82-C81 \\sim C81-C86
 with sigma of 0.02
 C86-C82 \\sim C86-C84 \\sim C81-C83 \\sim C85-C81 \\sim C84-C82 \\sim C85-C83
 with sigma of 0.04
 C87-C81 \\sim C87-C85
 with sigma of 0.04
3. Restrained planarity
 C87, C86, C85, C84, C83, C82, C81
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C87 \\sim C86 \\sim C85 \\sim C84 \\sim C83 \\sim C82 \\sim C81: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C87, C86, C85, C84, C83, C82, C81
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C27(H27), C23(H23), C53(H53), C26(H26), C24(H24), C25(H25),
 C12(H12), C11(H11), C31(H31), C72(H72), C71(H71), C59(H59), C19(H19), C70(H70),
  C85(H85), C84(H84), C83(H83), C82(H82), C81(H81)
6.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C7(H7A,H7B,H7C), C80(H80A,H80B,
 H80C), C75(H75A,H75B,H75C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C87(H87A,
 H87B,H87C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Si1 Si 0.34815(3) 0.44238(3) 0.95376(2) 0.02928(10) Uani 1 1 d . . . . .
Si2 Si 0.43782(3) 0.51659(3) 0.79751(3) 0.03097(10) Uani 1 1 d . . . . .
Mg1 Mg 0.32718(3) 0.40003(3) 0.78955(3) 0.02325(10) Uani 1 1 d . . . . .
N2 N 0.40486(8) 0.30715(7) 0.68719(7) 0.0200(2) Uani 1 1 d . . . . .
N1 N 0.27684(8) 0.30368(7) 0.79675(7) 0.0200(2) Uani 1 1 d . . . . .
N3 N 0.37313(9) 0.45748(8) 0.84979(7) 0.0277(3) Uani 1 1 d . . . . .
C42 C 0.48867(10) 0.27875(8) 0.61115(8) 0.0192(2) Uani 1 1 d . . . . .
C34 C 0.34398(9) 0.26789(8) 0.72135(8) 0.0187(2) Uani 1 1 d . . . . .
C56 C 0.32299(10) 0.42653(8) 0.52977(8) 0.0223(3) Uani 1 1 d . . . . .
C47 C 0.47611(10) 0.28821(8) 0.53263(8) 0.0201(3) Uani 1 1 d . . . . .
C49 C 0.37163(10) 0.32756(8) 0.52441(8) 0.0211(3) Uani 1 1 d . . . . .
C46 C 0.56132(10) 0.26333(8) 0.46067(8) 0.0223(3) Uani 1 1 d . . . . .
C6 C 0.10073(10) 0.33925(8) 0.82215(8) 0.0212(3) Uani 1 1 d . . . . .
C35 C 0.34926(10) 0.19089(8) 0.68073(8) 0.0209(3) Uani 1 1 d . . . . .
C45 C 0.65870(10) 0.22978(8) 0.46288(9) 0.0237(3) Uani 1 1 d . . . . .
C21 C 0.10143(10) 0.41236(8) 0.76352(8) 0.0216(3) Uani 1 1 d . . . . .
C28 C 0.10887(10) 0.48558(8) 0.80071(8) 0.0218(3) Uani 1 1 d . . . . .
C43 C 0.58718(10) 0.24647(8) 0.61435(8) 0.0215(3) Uani 1 1 d . . . . .
C1 C 0.19128(10) 0.28488(8) 0.83658(8) 0.0201(3) Uani 1 1 d . . . . .
C44 C 0.66981(10) 0.22231(8) 0.54035(9) 0.0236(3) Uani 1 1 d . . . . .
C36 C 0.26214(11) 0.18855(9) 0.67720(9) 0.0247(3) Uani 1 1 d . . . . .
C3 C 0.10870(11) 0.19837(9) 0.91858(9) 0.0272(3) Uani 1 1 d . . . . .
C2 C 0.19400(10) 0.21534(8) 0.88782(8) 0.0234(3) Uani 1 1 d . . . . .
C50 C 0.37374(10) 0.29134(9) 0.44541(8) 0.0231(3) Uani 1 1 d . . . . .
C4 C 0.01970(11) 0.24998(9) 0.90370(9) 0.0270(3) Uani 1 1 d . . . . .
C61 C 0.37287(11) 0.47603(9) 0.53272(9) 0.0254(3) Uani 1 1 d . . . . .
C22 C 0.01479(10) 0.44742(8) 0.72936(9) 0.0235(3) Uani 1 1 d . . . . .
C63 C 0.61943(11) 0.13910(9) 0.72177(9) 0.0264(3) Uani 1 1 d . . . . .
C5 C 0.01659(10) 0.32154(9) 0.85630(9) 0.0247(3) Uani 1 1 d . . . . .
C15 C 0.27115(11) 0.19307(9) 0.99973(9) 0.0282(3) Uani 1 1 d . . . . .
C37 C 0.26677(12) 0.11554(10) 0.64381(9) 0.0294(3) Uani 1 1 d . . . . .
H37 H 0.207851 0.115407 0.642333 0.035 Uiso 1 1 calc R . . . .
C57 C 0.22354(11) 0.46941(10) 0.53139(9) 0.0287(3) Uani 1 1 d . . . . .
C33 C 0.05366(11) 0.51753(9) 0.88327(9) 0.0275(3) Uani 1 1 d . . . . .
C62 C 0.60368(10) 0.23126(9) 0.69804(9) 0.0241(3) Uani 1 1 d . . . . .
C40 C 0.44086(11) 0.11873(9) 0.64724(9) 0.0256(3) Uani 1 1 d . . . . .
C51 C 0.38903(11) 0.33157(10) 0.37065(9) 0.0296(3) Uani 1 1 d . . . . .
C9 C 0.31281(11) 0.06309(9) 0.91085(10) 0.0311(3) Uani 1 1 d . . . . .
C39 C 0.44406(12) 0.04615(9) 0.61366(10) 0.0312(3) Uani 1 1 d . . . . .
C29 C 0.16725(11) 0.52639(9) 0.74971(9) 0.0279(3) Uani 1 1 d . . . . .
C38 C 0.35743(12) 0.04259(9) 0.61250(9) 0.0314(3) Uani 1 1 d . . . . .
C8 C 0.28504(11) 0.16079(9) 0.91425(9) 0.0263(3) Uani 1 1 d . . . . .
C27 C 0.02910(11) 0.41086(10) 0.65439(9) 0.0307(3) Uani 1 1 d . . . . .
H27 H 0.090376 0.364793 0.627133 0.037 Uiso 1 1 calc R . . . .
C16 C 0.17779(12) 0.22906(10) 1.06211(10) 0.0343(3) Uani 1 1 d . . . . .
C69 C 0.68714(12) 0.25183(10) 0.70497(10) 0.0307(3) Uani 1 1 d . . . . .
C64 C 0.55890(13) 0.12498(11) 0.79728(10) 0.0345(3) Uani 1 1 d . . . . .
C60 C 0.32415(12) 0.56632(9) 0.53788(10) 0.0315(3) Uani 1 1 d . . . . .
C32 C 0.05425(12) 0.58960(10) 0.91354(10) 0.0328(3) Uani 1 1 d . . . . .
C20 C 0.35559(13) 0.18335(11) 1.01749(10) 0.0343(3) Uani 1 1 d . . . . .
C74 C 0.71866(12) 0.31034(10) 0.65664(10) 0.0331(3) Uani 1 1 d . . . . .
C23 C -0.07822(12) 0.51428(11) 0.76965(11) 0.0389(4) Uani 1 1 d . . . . .
H23 H -0.089796 0.539770 0.819994 0.047 Uiso 1 1 calc R . . . .
C55 C 0.36390(13) 0.21426(10) 0.44695(11) 0.0336(3) Uani 1 1 d . . . . .
C68 C 0.69572(12) 0.06721(10) 0.66903(11) 0.0362(3) Uani 1 1 d . . . . .
C52 C 0.39778(12) 0.29409(11) 0.29849(10) 0.0363(4) Uani 1 1 d . . . . .
C30 C 0.16768(13) 0.59862(10) 0.78041(11) 0.0355(3) Uani 1 1 d . . . . .
C53 C 0.38936(13) 0.21662(11) 0.30058(11) 0.0405(4) Uani 1 1 d . . . . .
H53 H 0.396271 0.190886 0.252077 0.049 Uiso 1 1 calc R . . . .
C18 C 0.25246(14) 0.24486(11) 1.15695(10) 0.0398(4) Uani 1 1 d . . . . .
C58 C 0.17490(12) 0.55913(10) 0.53712(10) 0.0354(3) Uani 1 1 d . . . . .
C14 C 0.33768(13) 0.02125(10) 0.83524(11) 0.0374(4) Uani 1 1 d . . . . .
C26 C -0.04626(13) 0.44175(12) 0.61943(11) 0.0399(4) Uani 1 1 d . . . . .
H26 H -0.034668 0.417400 0.568495 0.048 Uiso 1 1 calc R . . . .
C77 C 0.23999(13) 0.41137(12) 0.99265(11) 0.0382(4) Uani 1 1 d . . . . .
C17 C 0.16817(14) 0.25515(11) 1.14015(11) 0.0406(4) Uani 1 1 d . . . . .
C24 C -0.15461(14) 0.54367(11) 0.73535(13) 0.0468(4) Uani 1 1 d . . . . .
H24 H -0.217308 0.587573 0.763768 0.056 Uiso 1 1 calc R . . . .
C54 C 0.37062(15) 0.17756(11) 0.37501(12) 0.0435(4) Uani 1 1 d . . . . .
C67 C 0.71067(15) -0.01620(11) 0.69235(14) 0.0469(4) Uani 1 1 d . . . . .
C73 C 0.79101(15) 0.33074(13) 0.66766(12) 0.0445(4) Uani 1 1 d . . . . .
C25 C -0.13831(13) 0.50852(11) 0.66012(12) 0.0412(4) Uani 1 1 d . . . . .
H25 H -0.188951 0.529574 0.636782 0.049 Uiso 1 1 calc R . . . .
C13 C 0.36867(15) -0.06744(12) 0.82793(13) 0.0480(4) Uani 1 1 d . . . . .
C76 C 0.45894(16) 0.35470(14) 0.97668(14) 0.0481(4) Uani 1 1 d . . . . .
C66 C 0.64991(16) -0.02914(12) 0.76789(14) 0.0508(5) Uani 1 1 d . . . . .
C65 C 0.57407(16) 0.04080(12) 0.82058(13) 0.0467(4) Uani 1 1 d . . . . .
C10 C 0.32030(18) 0.01316(12) 0.97875(12) 0.0519(5) Uani 1 1 d . . . . .
H21 H 0.1636(12) 0.3869(10) 0.7137(10) 0.022(4) Uiso 1 1 d . . . . .
H44 H 0.7366(13) 0.1997(10) 0.5442(10) 0.024(4) Uiso 1 1 d . . . . .
H36 H 0.1983(13) 0.2372(11) 0.6973(10) 0.023(4) Uiso 1 1 d . . . . .
H5 H -0.0448(14) 0.3583(12) 0.8452(11) 0.035(5) Uiso 1 1 d . . . . .
H62 H 0.5400(12) 0.2711(10) 0.7397(10) 0.020(4) Uiso 1 1 d . . . . .
H61 H 0.4419(14) 0.4478(11) 0.5324(11) 0.031(4) Uiso 1 1 d . . . . .
H3 H 0.1122(13) 0.1490(11) 0.9514(11) 0.029(4) Uiso 1 1 d . . . . .
H46 H 0.5521(12) 0.2693(10) 0.4089(11) 0.025(4) Uiso 1 1 d . . . . .
H49 H 0.3289(12) 0.3100(10) 0.5717(11) 0.025(4) Uiso 1 1 d . . . . .
H51 H 0.3937(14) 0.3860(13) 0.3690(12) 0.039(5) Uiso 1 1 d . . . . .
H40 H 0.5026(14) 0.1166(12) 0.6493(11) 0.035(5) Uiso 1 1 d . . . . .
H8 H 0.3431(12) 0.1688(10) 0.8750(10) 0.022(4) Uiso 1 1 d . . . . .
H57 H 0.1877(14) 0.4372(12) 0.5297(11) 0.034(5) Uiso 1 1 d . . . . .
H74 H 0.6925(14) 0.3373(12) 0.6136(12) 0.040(5) Uiso 1 1 d . . . . .
H60 H 0.3598(15) 0.5992(13) 0.5400(12) 0.043(5) Uiso 1 1 d . . . . .
H33 H 0.0147(14) 0.4894(12) 0.9177(12) 0.038(5) Uiso 1 1 d . . . . .
H52 H 0.4127(15) 0.3214(13) 0.2444(13) 0.045(5) Uiso 1 1 d . . . . .
H58 H 0.1069(15) 0.5863(13) 0.5399(12) 0.041(5) Uiso 1 1 d . . . . .
H16 H 0.1201(15) 0.2363(12) 1.0513(12) 0.037(5) Uiso 1 1 d . . . . .
H67 H 0.7631(17) -0.0631(15) 0.6569(14) 0.055(6) Uiso 1 1 d . . . . .
H39 H 0.5079(15) -0.0021(13) 0.5914(12) 0.043(5) Uiso 1 1 d . . . . .
H64 H 0.5051(15) 0.1746(13) 0.8348(12) 0.041(5) Uiso 1 1 d . . . . .
H20 H 0.4227(15) 0.1558(12) 0.9756(12) 0.039(5) Uiso 1 1 d . . . . .
H17 H 0.1008(16) 0.2821(13) 1.1826(13) 0.049(6) Uiso 1 1 d . . . . .
H29 H 0.2044(13) 0.5050(11) 0.6925(11) 0.031(4) Uiso 1 1 d . . . . .
H14 H 0.3319(16) 0.0547(14) 0.7880(13) 0.049(6) Uiso 1 1 d . . . . .
H77A H 0.2316(16) 0.3897(14) 1.0473(14) 0.051(6) Uiso 1 1 d . . . . .
H55 H 0.3528(14) 0.1872(12) 0.4947(12) 0.038(5) Uiso 1 1 d . . . . .
H30 H 0.2087(16) 0.6257(13) 0.7447(13) 0.046(5) Uiso 1 1 d . . . . .
H73 H 0.8098(17) 0.3743(15) 0.6333(15) 0.061(6) Uiso 1 1 d . . . . .
H77B H 0.1784(19) 0.4623(16) 0.9944(15) 0.065(7) Uiso 1 1 d . . . . .
H18 H 0.2450(15) 0.2625(13) 1.2106(13) 0.047(5) Uiso 1 1 d . . . . .
H76A H 0.518(2) 0.3672(17) 0.9573(16) 0.075(8) Uiso 1 1 d . . . . .
H32 H 0.0128(14) 0.6114(12) 0.9714(12) 0.039(5) Uiso 1 1 d . . . . .
H68 H 0.7396(16) 0.0743(13) 0.6153(14) 0.049(6) Uiso 1 1 d . . . . .
H13 H 0.3846(17) -0.0934(15) 0.7735(15) 0.058(6) Uiso 1 1 d . . . . .
H66 H 0.6616(19) -0.0856(17) 0.7840(16) 0.070(7) Uiso 1 1 d . . . . .
H65 H 0.5300(18) 0.0320(15) 0.8721(16) 0.064(7) Uiso 1 1 d . . . . .
H10 H 0.2999(18) 0.0415(15) 1.0352(16) 0.065(7) Uiso 1 1 d . . . . .
H76B H 0.4794(19) 0.2999(18) 0.9483(16) 0.070(7) Uiso 1 1 d . . . . .
H76C H 0.439(2) 0.3454(17) 1.0361(18) 0.080(8) Uiso 1 1 d . . . . .
H77C H 0.2477(18) 0.3661(16) 0.9567(15) 0.064(7) Uiso 1 1 d . . . . .
H54 H 0.3624(17) 0.1245(15) 0.3768(14) 0.059(6) Uiso 1 1 d . . . . .
C41 C 0.36037(15) -0.03786(11) 0.57993(12) 0.0478(5) Uani 1 1 d . . . . .
H41A H 0.321258 -0.060461 0.624199 0.072 Uiso 1 1 calc GR . . . .
H41B H 0.428981 -0.080810 0.559069 0.072 Uiso 1 1 calc GR . . . .
H41C H 0.332739 -0.023459 0.535831 0.072 Uiso 1 1 calc GR . . . .
C48 C 0.74852(11) 0.20364(10) 0.38325(9) 0.0319(3) Uani 1 1 d . . . . .
H48A H 0.729644 0.193920 0.338761 0.048 Uiso 1 1 calc GR . . . .
H48B H 0.802136 0.151281 0.390155 0.048 Uiso 1 1 calc GR . . . .
H48C H 0.770948 0.249087 0.370153 0.048 Uiso 1 1 calc GR . . . .
C7 C -0.06998(12) 0.22830(11) 0.93687(11) 0.0374(4) Uani 1 1 d . . . . .
H7A H -0.053152 0.173495 0.911584 0.056 Uiso 1 1 calc GR . . . .
H7B H -0.125934 0.272710 0.924006 0.056 Uiso 1 1 calc GR . . . .
H7C H -0.088012 0.224874 0.996173 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.37469(18) -0.11621(12) 0.89619(15) 0.0598(6) Uani 1 1 d . . . . .
H12 H 0.394453 -0.175719 0.891551 0.072 Uiso 1 1 calc R . . . .
C11 C 0.3512(2) -0.07606(13) 0.97087(15) 0.0685(7) Uani 1 1 d . . . . .
H11 H 0.356030 -0.108796 1.016934 0.082 Uiso 1 1 calc R . . . .
C80 C 0.46813(14) 0.49808(12) 0.68316(10) 0.0399(4) Uani 1 1 d . . . . .
H80A H 0.503047 0.436911 0.668001 0.060 Uiso 1 1 calc GR . . . .
H80B H 0.510167 0.526148 0.652139 0.060 Uiso 1 1 calc GR . . . .
H80C H 0.406670 0.521726 0.670825 0.060 Uiso 1 1 calc GR . . . .
C31 C 0.11080(13) 0.63026(10) 0.86226(11) 0.0359(3) Uani 1 1 d . . . . .
H31 H 0.110695 0.678812 0.882637 0.043 Uiso 1 1 calc R . . . .
C72 C 0.83065(19) 0.29484(17) 0.72858(16) 0.0667(6) Uani 1 1 d . . . . .
H72 H 0.879108 0.308321 0.736036 0.080 Uiso 1 1 calc R . . . .
C71 C 0.7980(2) 0.2384(2) 0.77889(19) 0.0884(10) Uani 1 1 d . . . . .
H71 H 0.823392 0.214750 0.821517 0.106 Uiso 1 1 calc R . . . .
C59 C 0.22544(13) 0.60784(9) 0.54037(10) 0.0350(3) Uani 1 1 d . . . . .
H59 H 0.192955 0.668156 0.544201 0.042 Uiso 1 1 calc R . . . .
C75 C 0.30891(18) 0.54230(13) 1.01812(12) 0.0529(5) Uani 1 1 d . . . . .
H75A H 0.364590 0.557695 1.004337 0.079 Uiso 1 1 calc GR . . . .
H75B H 0.288691 0.531324 1.076116 0.079 Uiso 1 1 calc GR . . . .
H75C H 0.253323 0.589138 1.006935 0.079 Uiso 1 1 calc GR . . . .
C19 C 0.34641(14) 0.20919(11) 1.09522(11) 0.0404(4) Uani 1 1 d . . . . .
H19 H 0.403507 0.202531 1.105926 0.048 Uiso 1 1 calc R . . . .
C78 C 0.36525(15) 0.63758(11) 0.82108(13) 0.0457(4) Uani 1 1 d . . . . .
H78A H 0.303083 0.657076 0.810412 0.069 Uiso 1 1 calc GR . . . .
H78B H 0.404823 0.666128 0.786301 0.069 Uiso 1 1 calc GR . . . .
H78C H 0.350876 0.651160 0.878534 0.069 Uiso 1 1 calc GR . . . .
C70 C 0.72781(19) 0.21646(16) 0.76680(15) 0.0638(6) Uani 1 1 d . . . . .
H70 H 0.707623 0.177313 0.800748 0.077 Uiso 1 1 calc R . . . .
C79 C 0.55711(14) 0.48794(13) 0.81859(12) 0.0455(4) Uani 1 1 d . . . . .
H79A H 0.541019 0.507813 0.874539 0.068 Uiso 1 1 calc GR . . . .
H79B H 0.595815 0.515198 0.780169 0.068 Uiso 1 1 calc GR . . . .
H79C H 0.595756 0.426103 0.811894 0.068 Uiso 1 1 calc GR . . . .
C87 C 0.9965(6) -0.1011(4) 0.4349(4) 0.257(5) Uani 1 1 d D U . . .
H87A H 1.037910 -0.134853 0.382928 0.385 Uiso 1 1 calc GR . . . .
H87B H 1.032961 -0.075559 0.450112 0.385 Uiso 1 1 calc GR . . . .
H87C H 0.935975 -0.056079 0.429182 0.385 Uiso 1 1 calc GR . . . .
C86 C 0.9695(3) -0.1588(2) 0.5013(2) 0.1182(14) Uani 1 1 d D U . . .
C85 C 0.9156(3) -0.2077(3) 0.4954(2) 0.1360(17) Uani 1 1 d D U . . .
H85 H 0.893848 -0.203917 0.450560 0.163 Uiso 1 1 calc R . . . .
C84 C 0.8976(2) -0.2618(2) 0.5613(3) 0.1073(12) Uani 1 1 d D U . . .
H84 H 0.863352 -0.294369 0.559934 0.129 Uiso 1 1 calc R . . . .
C83 C 0.9288(2) -0.2664(2) 0.6242(2) 0.0979(10) Uani 1 1 d D U . . .
H83 H 0.918869 -0.303841 0.665822 0.118 Uiso 1 1 calc R . . . .
C82 C 0.9742(2) -0.2177(3) 0.6285(2) 0.1014(11) Uani 1 1 d D U . . .
H82 H 0.992869 -0.220200 0.674831 0.122 Uiso 1 1 calc R . . . .
C81 C 0.9943(2) -0.1657(2) 0.5695(2) 0.0943(10) Uani 1 1 d D U . . .
H81 H 1.026512 -0.133100 0.575854 0.113 Uiso 1 1 calc R . . . .


_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
Si1 N3 1.7078(12) . ?
Si1 C77 1.8684(19) . ?
Si1 C76 1.8789(19) . ?
Si1 C75 1.8714(18) . ?
Si2 N3 1.7075(13) . ?
Si2 C80 1.8760(17) . ?
Si2 C78 1.8845(18) . ?
Si2 C79 1.8691(18) . ?
Mg1 N2 2.1143(11) . ?
Mg1 N1 2.0854(12) . ?
Mg1 N3 1.9663(12) . ?
N2 C42 1.4262(17) . ?
N2 C34 1.3343(17) . ?
N1 C34 1.3421(17) . ?
N1 C1 1.4295(17) . ?
C42 C47 1.4133(18) . ?
C42 C43 1.4134(18) . ?
C34 C35 1.5057(17) . ?
C56 C49 1.5245(18) . ?
C56 C61 1.3879(19) . ?
C56 C57 1.3948(19) . ?
C47 C49 1.5277(18) . ?
C47 C46 1.3940(19) . ?
C49 C50 1.5284(17) . ?
C46 C45 1.3890(19) . ?
C6 C21 1.5292(18) . ?
C6 C1 1.4130(18) . ?
C6 C5 1.389(2) . ?
C35 C36 1.4002(19) . ?
C35 C40 1.3941(19) . ?
C45 C44 1.3876(19) . ?
C45 C48 1.5079(19) . ?
C21 C28 1.5221(18) . ?
C21 C22 1.5245(18) . ?
C28 C33 1.3930(19) . ?
C28 C29 1.398(2) . ?
C43 C44 1.395(2) . ?
C43 C62 1.5259(18) . ?
C1 C2 1.4039(18) . ?
C36 C37 1.3862(19) . ?
C3 C2 1.395(2) . ?
C3 C4 1.388(2) . ?
C2 C8 1.5257(19) . ?
C50 C51 1.391(2) . ?
C50 C55 1.387(2) . ?
C4 C5 1.395(2) . ?
C4 C7 1.507(2) . ?
C61 C60 1.393(2) . ?
C22 C27 1.389(2) . ?
C22 C23 1.385(2) . ?
C63 C62 1.5240(19) . ?
C63 C64 1.383(2) . ?
C63 C68 1.397(2) . ?
C15 C8 1.528(2) . ?
C15 C16 1.384(2) . ?
C15 C20 1.393(2) . ?
C37 C38 1.389(2) . ?
C57 C58 1.384(2) . ?
C33 C32 1.387(2) . ?
C62 C69 1.5315(19) . ?
C40 C39 1.392(2) . ?
C51 C52 1.386(2) . ?
C9 C8 1.5359(19) . ?
C9 C14 1.391(2) . ?
C9 C10 1.386(2) . ?
C39 C38 1.387(2) . ?
C29 C30 1.391(2) . ?
C38 C41 1.510(2) . ?
C27 C26 1.387(2) . ?
C16 C17 1.390(2) . ?
C69 C74 1.382(2) . ?
C69 C70 1.384(2) . ?
C64 C65 1.396(2) . ?
C60 C59 1.379(2) . ?
C32 C31 1.380(2) . ?
C20 C19 1.386(2) . ?
C74 C73 1.391(2) . ?
C23 C24 1.393(2) . ?
C55 C54 1.390(2) . ?
C68 C67 1.385(2) . ?
C52 C53 1.382(3) . ?
C30 C31 1.384(2) . ?
C53 C54 1.381(3) . ?
C18 C17 1.379(3) . ?
C18 C19 1.384(3) . ?
C58 C59 1.386(2) . ?
C14 C13 1.383(2) . ?
C26 C25 1.378(3) . ?
C24 C25 1.372(3) . ?
C67 C66 1.377(3) . ?
C73 C72 1.363(3) . ?
C13 C12 1.378(3) . ?
C66 C65 1.376(3) . ?
C10 C11 1.392(3) . ?
C12 C11 1.369(3) . ?
C72 C71 1.375(3) . ?
C71 C70 1.382(3) . ?
C87 C86 1.502(7) . ?
C86 C85 1.450(6) . ?
C86 C81 1.336(5) . ?
C85 C84 1.418(6) . ?
C84 C83 1.315(5) . ?
C83 C82 1.324(5) . ?
C82 C81 1.326(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Si1 C77 108.48(7) . . ?
N3 Si1 C76 112.61(9) . . ?
N3 Si1 C75 113.69(8) . . ?
C77 Si1 C76 108.52(9) . . ?
C77 Si1 C75 106.17(10) . . ?
C75 Si1 C76 107.07(10) . . ?
N3 Si2 C80 107.90(7) . . ?
N3 Si2 C78 114.74(8) . . ?
N3 Si2 C79 113.59(8) . . ?
C80 Si2 C78 105.87(9) . . ?
C79 Si2 C80 109.39(9) . . ?
C79 Si2 C78 105.01(8) . . ?
N1 Mg1 N2 64.26(4) . . ?
N3 Mg1 N2 132.50(5) . . ?
N3 Mg1 N1 143.49(5) . . ?
C42 N2 Mg1 143.70(8) . . ?
C34 N2 Mg1 90.74(8) . . ?
C34 N2 C42 125.46(10) . . ?
C34 N1 Mg1 91.77(8) . . ?
C34 N1 C1 122.40(10) . . ?
C1 N1 Mg1 142.32(8) . . ?
Si1 N3 Mg1 116.87(7) . . ?
Si2 N3 Si1 123.06(7) . . ?
Si2 N3 Mg1 120.04(7) . . ?
C47 C42 N2 122.12(11) . . ?
C43 C42 N2 118.69(11) . . ?
C43 C42 C47 119.00(12) . . ?
N2 C34 N1 113.14(11) . . ?
N2 C34 C35 124.17(11) . . ?
N1 C34 C35 122.69(11) . . ?
C61 C56 C49 123.28(12) . . ?
C61 C56 C57 118.40(13) . . ?
C57 C56 C49 118.32(12) . . ?
C42 C47 C49 121.82(11) . . ?
C46 C47 C42 119.08(12) . . ?
C46 C47 C49 119.07(11) . . ?
C56 C49 C47 113.48(11) . . ?
C56 C49 C50 110.99(11) . . ?
C47 C49 C50 111.54(11) . . ?
C45 C46 C47 122.55(12) . . ?
C1 C6 C21 118.12(12) . . ?
C5 C6 C21 121.98(12) . . ?
C5 C6 C1 119.74(12) . . ?
C36 C35 C34 121.13(12) . . ?
C40 C35 C34 120.96(12) . . ?
C40 C35 C36 117.89(12) . . ?
C46 C45 C48 120.56(13) . . ?
C44 C45 C46 117.74(12) . . ?
C44 C45 C48 121.69(13) . . ?
C28 C21 C6 112.96(10) . . ?
C28 C21 C22 111.17(10) . . ?
C22 C21 C6 113.98(11) . . ?
C33 C28 C21 121.91(12) . . ?
C33 C28 C29 118.40(13) . . ?
C29 C28 C21 119.55(12) . . ?
C42 C43 C62 120.25(12) . . ?
C44 C43 C42 119.48(12) . . ?
C44 C43 C62 120.09(12) . . ?
C6 C1 N1 117.38(11) . . ?
C2 C1 N1 123.14(12) . . ?
C2 C1 C6 119.47(12) . . ?
C45 C44 C43 122.12(12) . . ?
C37 C36 C35 120.82(13) . . ?
C4 C3 C2 122.56(13) . . ?
C1 C2 C8 122.12(12) . . ?
C3 C2 C1 118.70(12) . . ?
C3 C2 C8 119.10(12) . . ?
C51 C50 C49 122.06(12) . . ?
C55 C50 C49 119.35(13) . . ?
C55 C50 C51 118.55(13) . . ?
C3 C4 C5 117.93(13) . . ?
C3 C4 C7 120.76(13) . . ?
C5 C4 C7 121.30(13) . . ?
C56 C61 C60 120.56(13) . . ?
C27 C22 C21 118.87(12) . . ?
C23 C22 C21 123.09(13) . . ?
C23 C22 C27 118.04(13) . . ?
C64 C63 C62 120.25(13) . . ?
C64 C63 C68 118.48(14) . . ?
C68 C63 C62 121.26(14) . . ?
C6 C5 C4 121.44(13) . . ?
C16 C15 C8 122.57(14) . . ?
C16 C15 C20 118.04(14) . . ?
C20 C15 C8 119.34(13) . . ?
C36 C37 C38 121.46(14) . . ?
C58 C57 C56 121.03(14) . . ?
C32 C33 C28 120.83(14) . . ?
C43 C62 C69 115.86(12) . . ?
C63 C62 C43 109.86(11) . . ?
C63 C62 C69 111.03(11) . . ?
C39 C40 C35 120.44(14) . . ?
C52 C51 C50 120.87(15) . . ?
C14 C9 C8 118.94(13) . . ?
C10 C9 C8 122.96(15) . . ?
C10 C9 C14 117.98(15) . . ?
C38 C39 C40 121.77(14) . . ?
C30 C29 C28 120.53(14) . . ?
C37 C38 C41 120.74(15) . . ?
C39 C38 C37 117.58(13) . . ?
C39 C38 C41 121.68(15) . . ?
C2 C8 C15 111.51(11) . . ?
C2 C8 C9 113.29(12) . . ?
C15 C8 C9 111.32(11) . . ?
C26 C27 C22 121.25(15) . . ?
C15 C16 C17 121.14(16) . . ?
C74 C69 C62 123.04(13) . . ?
C74 C69 C70 117.41(15) . . ?
C70 C69 C62 119.32(15) . . ?
C63 C64 C65 120.80(16) . . ?
C59 C60 C61 120.41(14) . . ?
C31 C32 C33 120.28(14) . . ?
C19 C20 C15 121.04(16) . . ?
C69 C74 C73 121.42(16) . . ?
C22 C23 C24 120.52(15) . . ?
C50 C55 C54 120.59(16) . . ?
C67 C68 C63 120.58(17) . . ?
C53 C52 C51 120.00(16) . . ?
C31 C30 C29 120.11(15) . . ?
C54 C53 C52 119.70(14) . . ?
C17 C18 C19 119.43(15) . . ?
C57 C58 C59 120.00(14) . . ?
C13 C14 C9 121.12(16) . . ?
C25 C26 C27 120.02(15) . . ?
C18 C17 C16 120.20(16) . . ?
C25 C24 C23 120.69(16) . . ?
C53 C54 C55 120.23(16) . . ?
C66 C67 C68 120.20(18) . . ?
C72 C73 C74 120.29(18) . . ?
C24 C25 C26 119.44(15) . . ?
C12 C13 C14 120.31(18) . . ?
C65 C66 C67 120.11(16) . . ?
C66 C65 C64 119.82(18) . . ?
C9 C10 C11 120.50(18) . . ?
C11 C12 C13 119.25(17) . . ?
C12 C11 C10 120.84(19) . . ?
C32 C31 C30 119.84(14) . . ?
C73 C72 C71 119.08(18) . . ?
C72 C71 C70 120.72(19) . . ?
C60 C59 C58 119.59(14) . . ?
C18 C19 C20 120.15(16) . . ?
C71 C70 C69 121.03(19) . . ?
C85 C86 C87 122.4(5) . . ?
C81 C86 C87 120.1(6) . . ?
C81 C86 C85 117.5(4) . . ?
C84 C85 C86 116.7(3) . . ?
C83 C84 C85 120.9(4) . . ?
C84 C83 C82 120.1(4) . . ?
C83 C82 C81 122.9(4) . . ?
C82 C81 C86 121.8(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 526.3 99.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.699
_oxdiff_exptl_absorpt_empirical_full_min 0.684
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene/hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_xstr1177
_database_code_depnum_ccdc_archive 'CCDC 2016831'
loop_
_audit_author_name
_audit_author_address
'Clare Bakewell'
;University College London
United Kingdom
;
_audit_update_record             
;
2020-07-16 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C122 H112 Mg2 N4, 2(C6 H6)'
_chemical_formula_sum            'C134 H124 Mg2 N4'
_chemical_formula_weight         1838.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mg2 C122 H106 N4'
_chemical_oxdiff_usercomment     'CB-219 B'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.3790(4)
_cell_length_b                   17.8137(5)
_cell_length_c                   23.3393(5)
_cell_angle_alpha                88.579(2)
_cell_angle_beta                 74.671(2)
_cell_angle_gamma                79.266(2)
_cell_volume                     6056.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22213
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.4650
_cell_measurement_theta_min      3.9060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 0 10 0.0476
-4 6 9 0.0738
-9 1 -9 0.0636
4 -6 -8 0.0674
1 3 15 0.0633
-7 6 -8 0.0603
7 -7 7 0.0689
4 -2 14 0.0664
1 2 15 0.0643
-1 10 7 0.0572
-3 -11 -3 0.0941
-6 -9 4 0.1170
7 5 -7 0.0633
5 11 5 0.0660
-3 -10 -7 0.0870
10 0 4 0.0440
-5 -6 -13 0.0921
8 4 11 0.0469
-6 0 -14 0.0804
-4 9 3 0.0579
2 -9 10 0.0953
-1 -3 14 0.0905
-1 7 -12 0.0795
-8 -6 -8 0.0951

_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.116
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.6447 0.1349 10.4834 0.9792 -0.1984 0.0434
-3.8862 5.6278 8.8044 -0.0344 0.0088 -0.9994
-9.0691 0.8408 -8.6636 -0.9571 0.1943 -0.2148
4.1240 -5.6088 -8.4799 0.0624 -0.0145 0.9979
1.0908 2.5404 14.5741 0.5944 0.1015 -0.7977
-6.5357 6.3894 -7.5006 -0.8786 -0.2771 -0.3890
6.5861 -6.5584 6.8107 0.8582 0.2705 0.4362
4.0377 -2.3805 14.4147 0.8974 0.2844 -0.3373
0.6311 1.6148 14.6565 0.5900 0.1881 -0.7852
-0.6108 9.5045 7.1198 0.0183 -0.4502 -0.8928
-2.5976 -11.3219 -3.4183 -0.0350 0.8124 0.5821
-6.3387 -8.6322 4.0295 -0.0440 0.9813 -0.1872
6.7788 4.6427 -7.2977 0.0371 -0.8076 0.5885
4.9233 10.6610 4.6822 0.2527 -0.8537 -0.4554
-2.9072 -10.4956 -6.6936 -0.2062 0.6988 0.6850
9.8346 0.1795 4.2317 0.8048 -0.3995 0.4389
-4.8919 -5.8883 -12.9154 -0.6950 0.3471 0.6297
8.1933 4.1445 10.9729 0.8735 -0.4350 -0.2185
-5.9439 0.3045 -13.9933 -0.9548 -0.0420 0.2943
-3.9603 8.8769 2.9086 -0.3533 -0.3379 -0.8723
1.6291 -8.5654 9.6803 0.6990 0.7126 0.0596
-0.9437 -3.3426 13.6949 0.5677 0.5772 -0.5870
-0.8554 7.2741 -11.5366 -0.6922 -0.7052 0.1534
-8.4551 -6.4444 -8.2404 -0.7259 0.6636 0.1806

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45049
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.749
_diffrn_reflns_theta_min         3.567
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -7.00   1.00    7.50    --  -42.75 125.00  60.00   80
  2  ω   -115.00 -20.00   1.00    7.50    --  -42.75 -38.00-180.00   95
  3  ω   -108.00 -57.00   1.00    7.50    --  -42.75 -38.00  30.00   51
  4  ω   -110.00 -83.00   1.00    7.50    --  -42.75 -38.00 -90.00   27
  5  ω   -107.00 -15.00   1.00    7.50    --  -42.75 -57.00 -60.00   92
  6  ω     87.00 114.00   1.00   30.00    --  104.49 -77.00 -30.00   27
  7  ω     45.00  92.00   1.00   30.00    --  104.49 -45.00 -90.00   47
  8  ω     88.00 115.00   1.00   30.00    --  104.49 -77.00 120.00   27
  9  ω     66.00 113.00   1.00   30.00    --  104.49-125.00 -60.00   47
 10  ω     72.00 113.00   1.00   30.00    --  104.49-125.00 150.00   41
 11  ω     35.00 124.00   1.00   30.00    --  104.49 -45.00 120.00   89
 12  ω     43.00 121.00   1.00   30.00    --  104.49 -45.00  30.00   78
 13  ω     69.00 113.00   1.00   30.00    --  104.49-125.00-150.00   44
 14  ω    105.00 178.00   1.00   30.00    --  104.49  77.00-180.00   73
 15  ω    146.00 176.00   1.00   30.00    --  104.49  77.00  30.00   30
 16  ω     37.00 113.00   1.00   30.00    --  104.49-125.00  60.00   76
 17  ω     17.00 170.00   1.00   30.00    --  104.49   0.00-180.00  153
 18  ω     24.00 107.00   1.00   30.00    --  104.49 -98.00 -42.12   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0650211000
_diffrn_orient_matrix_UB_12      -0.0239287000
_diffrn_orient_matrix_UB_13      0.0400918000
_diffrn_orient_matrix_UB_21      -0.0490132000
_diffrn_orient_matrix_UB_22      -0.0672579000
_diffrn_orient_matrix_UB_23      0.0223546000
_diffrn_orient_matrix_UB_31      0.0674309000
_diffrn_orient_matrix_UB_32      -0.0515448000
_diffrn_orient_matrix_UB_33      -0.0507972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19471
_reflns_number_total             23357
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         23357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+1.1642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C41(H41), C110(H110), C28(H28), C97(H97), C7(H7), C79(H79), C10(H10), C76(H76)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C19(H19), C15(H15), C23(H23), C16(H16), C92(H92), C18(H18),
 C36(H36), C94(H94), C84(H84), C88(H88), C40(H40), C34(H34), C47(H47), C30(H30),
  C43(H43), C32(H32), C105(H105), C33(H33), C31(H31), C37(H37), C39(H39),
 C116(H116), C38(H38), C3(H3), C122(H122), C46(H46), C87(H87), C74(H74), C5(H5),
  C118(H118), C53(H53), C112(H112), C44(H44), C85(H85), C4(H4), C106(H106),
 C73(H73), C45(H45), C115(H115), C72(H72), C49(H49), C109(H109), C114(H114),
 C69(H69), C65(H65), C107(H107), C113(H113), C119(H119), C61(H61), C108(H108),
 C121(H121), C120(H120), C52(H52), C57(H57), C51(H51), C50(H50), C103(H103),
 C99(H99), C60(H60), C66(H66), C68(H68), C127(H127), C126(H126), C128(H128),
 C134(H134), C67(H67), C59(H59), C129(H129), C58(H58), C133(H133), C125(H125),
 C102(H102), C100(H100), C123(H123), C130(H130), C101(H101), C124(H124),
 C132(H132), C131(H131)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C20(H20A,H20B,H20C), C96(H96A,H96B,H96C), C8(H8A,H8B,
 H8C), C80(H80A,H80B,H80C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C), C81(H81A,H81B,H81C), C78(H78A,H78B,H78C), C77(H77A,H77B,H77C), C89(H89A,
 H89B,H89C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Mg1 Mg 0.30912(3) 0.28767(2) 0.80552(2) 0.02267(9) Uani 1 1 d . . . . .
Mg2 Mg 0.21417(3) 0.42700(2) 0.76575(2) 0.02345(9) Uani 1 1 d . . . . .
N2 N 0.32797(7) 0.22778(6) 0.87900(4) 0.0205(2) Uani 1 1 d . . . . .
N4 N 0.19276(7) 0.48486(6) 0.69220(5) 0.0238(2) Uani 1 1 d . . . . .
N3 N 0.13442(7) 0.53307(6) 0.78426(5) 0.0245(2) Uani 1 1 d . . . . .
N1 N 0.39133(7) 0.18249(6) 0.78632(5) 0.0239(2) Uani 1 1 d . . . . .
C14 C 0.43605(8) 0.10162(7) 0.86587(5) 0.0221(2) Uani 1 1 d . . . . .
C13 C 0.38396(8) 0.17044(7) 0.84391(5) 0.0207(2) Uani 1 1 d . . . . .
C22 C 0.31325(8) 0.28048(7) 0.97677(6) 0.0229(2) Uani 1 1 d . . . . .
C24 C 0.21436(9) 0.23647(7) 1.06538(6) 0.0260(3) Uani 1 1 d . . . . .
C26 C 0.22829(8) 0.18076(7) 0.96823(5) 0.0222(2) Uani 1 1 d . . . . .
C21 C 0.29290(8) 0.22662(7) 0.94147(5) 0.0207(2) Uani 1 1 d . . . . .
C82 C 0.14472(8) 0.54567(7) 0.72666(5) 0.0225(2) Uani 1 1 d . . . . .
C25 C 0.19235(9) 0.18546(7) 1.02975(6) 0.0252(3) Uani 1 1 d . . . . .
H25 H 0.152247 0.153340 1.047581 0.030 Uiso 1 1 calc R . . . .
C19 C 0.47786(9) 0.10840(7) 0.91108(6) 0.0256(3) Uani 1 1 d . . . . .
H19 H 0.470146 0.155690 0.929638 0.031 Uiso 1 1 calc R . . . .
C90 C 0.21181(9) 0.47965(7) 0.62951(5) 0.0236(2) Uani 1 1 d . . . . .
C29 C 0.23090(8) 0.04796(7) 0.92349(6) 0.0253(3) Uani 1 1 d . . . . .
C42 C 0.33652(9) 0.41791(7) 0.96761(5) 0.0249(3) Uani 1 1 d . . . . .
C41 C 0.37707(9) 0.33481(7) 0.94773(6) 0.0241(2) Uani 1 1 d . . . . .
H41 H 0.380381 0.332640 0.905279 0.029 Uiso 1 1 calc R . . . .
C15 C 0.44775(9) 0.02994(7) 0.83926(6) 0.0245(2) Uani 1 1 d . . . . .
H15 H 0.420471 0.024561 0.808841 0.029 Uiso 1 1 calc R . . . .
C1 C 0.45401(9) 0.13851(7) 0.73764(6) 0.0252(3) Uani 1 1 d . . . . .
C117 C 0.45644(9) 0.40826(8) 0.61013(6) 0.0285(3) Uani 1 1 d . . . . .
C23 C 0.27319(9) 0.28468(7) 1.03770(6) 0.0257(3) Uani 1 1 d . . . . .
H23 H 0.286212 0.320916 1.060626 0.031 Uiso 1 1 calc R . . . .
C83 C 0.10708(9) 0.61917(7) 0.70233(6) 0.0255(3) Uani 1 1 d . . . . .
C95 C 0.14450(9) 0.47149(7) 0.60072(6) 0.0264(3) Uani 1 1 d . . . . .
C35 C 0.08621(9) 0.14654(7) 0.94979(6) 0.0250(3) Uani 1 1 d . . . . .
C62 C 0.34793(9) 0.39976(7) 0.78531(6) 0.0278(3) Uani 1 1 d . . . . .
C91 C 0.30371(9) 0.47368(7) 0.59588(6) 0.0251(3) Uani 1 1 d . . . . .
C16 C 0.49975(9) -0.03340(7) 0.85780(6) 0.0275(3) Uani 1 1 d . . . . .
H16 H 0.505826 -0.081036 0.840197 0.033 Uiso 1 1 calc R . . . .
C54 C 0.17640(9) 0.31490(8) 0.78643(6) 0.0290(3) Uani 1 1 d . . . . .
C70 C 0.09255(9) 0.58707(7) 0.83176(6) 0.0266(3) Uani 1 1 d . . . . .
C92 C 0.32570(9) 0.46299(8) 0.53457(6) 0.0287(3) Uani 1 1 d . . . . .
H92 H 0.386739 0.457533 0.512816 0.034 Uiso 1 1 calc R . . . .
C110 C 0.37838(9) 0.47763(8) 0.62696(6) 0.0266(3) Uani 1 1 d . . . . .
H110 H 0.349713 0.472841 0.669368 0.032 Uiso 1 1 calc R . . . .
C111 C 0.41107(9) 0.55369(8) 0.62176(6) 0.0280(3) Uani 1 1 d . . . . .
C18 C 0.53104(9) 0.04486(8) 0.92860(6) 0.0283(3) Uani 1 1 d . . . . .
H18 H 0.559270 0.050306 0.958516 0.034 Uiso 1 1 calc R . . . .
C63 C 0.41345(10) 0.42656(8) 0.78874(6) 0.0286(3) Uani 1 1 d . . . . .
C28 C 0.19080(8) 0.13347(7) 0.92978(6) 0.0240(2) Uani 1 1 d . . . . .
H28 H 0.206637 0.153657 0.889670 0.029 Uiso 1 1 calc R . . . .
C17 C 0.54290(9) -0.02685(8) 0.90223(6) 0.0285(3) Uani 1 1 d . . . . .
C36 C 0.03536(10) 0.20523(8) 0.92535(6) 0.0303(3) Uani 1 1 d . . . . .
H36 H 0.065510 0.235263 0.896463 0.036 Uiso 1 1 calc R . . . .
C2 C 0.54891(9) 0.13697(8) 0.72510(6) 0.0296(3) Uani 1 1 d . . . . .
C48 C 0.47517(9) 0.30874(7) 0.95172(7) 0.0291(3) Uani 1 1 d . . . . .
C55 C 0.10641(9) 0.29700(8) 0.78153(6) 0.0291(3) Uani 1 1 d . . . . .
C94 C 0.16933(9) 0.46313(8) 0.53885(6) 0.0292(3) Uani 1 1 d . . . . .
H94 H 0.124275 0.459394 0.519758 0.035 Uiso 1 1 calc R . . . .
C84 C 0.15908(10) 0.64979(8) 0.65218(6) 0.0314(3) Uani 1 1 d . . . . .
H84 H 0.218913 0.625466 0.634434 0.038 Uiso 1 1 calc R . . . .
C75 C 0.01509(9) 0.57076(8) 0.87455(6) 0.0307(3) Uani 1 1 d . . . . .
C88 C 0.01854(10) 0.65792(8) 0.72910(6) 0.0310(3) Uani 1 1 d . . . . .
H88 H -0.016284 0.639038 0.763301 0.037 Uiso 1 1 calc R . . . .
C93 C 0.25895(10) 0.46022(8) 0.50484(6) 0.0304(3) Uani 1 1 d . . . . .
C40 C 0.03931(9) 0.10189(8) 0.99254(6) 0.0302(3) Uani 1 1 d . . . . .
H40 H 0.072155 0.061600 1.008708 0.036 Uiso 1 1 calc R . . . .
C34 C 0.22326(9) 0.00815(8) 0.87481(6) 0.0296(3) Uani 1 1 d . . . . .
H34 H 0.195627 0.034395 0.847358 0.036 Uiso 1 1 calc R . . . .
C97 C 0.04753(9) 0.46381(8) 0.63582(6) 0.0297(3) Uani 1 1 d . . . . .
H97 H 0.049948 0.454023 0.676924 0.036 Uiso 1 1 calc R . . . .
C47 C 0.25803(10) 0.45261(8) 0.95103(6) 0.0311(3) Uani 1 1 d . . . . .
H47 H 0.229745 0.423667 0.931427 0.037 Uiso 1 1 calc R . . . .
C6 C 0.41732(10) 0.10271(8) 0.69896(6) 0.0309(3) Uani 1 1 d . . . . .
C30 C 0.27155(9) 0.00762(8) 0.96414(6) 0.0300(3) Uani 1 1 d . . . . .
H30 H 0.277008 0.033060 0.996971 0.036 Uiso 1 1 calc R . . . .
C43 C 0.37613(10) 0.46187(8) 0.99802(6) 0.0314(3) Uani 1 1 d . . . . .
H43 H 0.428098 0.439681 1.009860 0.038 Uiso 1 1 calc R . . . .
C104 C -0.02690(9) 0.53405(8) 0.63816(6) 0.0314(3) Uani 1 1 d . . . . .
C71 C 0.13148(10) 0.65029(8) 0.83986(6) 0.0325(3) Uani 1 1 d . . . . .
C64 C 0.49071(10) 0.45835(9) 0.79341(7) 0.0340(3) Uani 1 1 d . . . . .
C32 C 0.29680(10) -0.10918(8) 0.90753(7) 0.0363(3) Uani 1 1 d . . . . .
H32 H 0.319071 -0.161481 0.902252 0.044 Uiso 1 1 calc R . . . .
C105 C -0.02159(10) 0.58806(9) 0.59410(7) 0.0352(3) Uani 1 1 d . . . . .
H105 H 0.030852 0.583461 0.562500 0.042 Uiso 1 1 calc R . . . .
C33 C 0.25607(10) -0.06964(8) 0.86671(7) 0.0349(3) Uani 1 1 d . . . . .
H33 H 0.250769 -0.095283 0.833924 0.042 Uiso 1 1 calc R . . . .
C31 C 0.30425(10) -0.07070(8) 0.95616(7) 0.0346(3) Uani 1 1 d . . . . .
H31 H 0.331292 -0.097304 0.983746 0.042 Uiso 1 1 calc R . . . .
C7 C 0.59098(9) 0.17665(8) 0.76460(6) 0.0322(3) Uani 1 1 d . . . . .
H7 H 0.541890 0.196480 0.799922 0.039 Uiso 1 1 calc R . . . .
C37 C -0.05983(10) 0.21961(9) 0.94351(7) 0.0373(3) Uani 1 1 d . . . . .
H37 H -0.093059 0.258748 0.926531 0.045 Uiso 1 1 calc R . . . .
C56 C 0.02450(10) 0.27334(9) 0.77629(6) 0.0350(3) Uani 1 1 d . . . . .
C39 C -0.05592(10) 0.11688(9) 1.01128(7) 0.0352(3) Uani 1 1 d . . . . .
H39 H -0.086423 0.087223 1.040311 0.042 Uiso 1 1 calc R . . . .
C116 C 0.42044(11) 0.59714(9) 0.57108(6) 0.0355(3) Uani 1 1 d . . . . .
H116 H 0.403519 0.580954 0.538694 0.043 Uiso 1 1 calc R . . . .
C38 C -0.10531(10) 0.17572(9) 0.98687(7) 0.0380(3) Uani 1 1 d . . . . .
H38 H -0.169073 0.185867 0.999524 0.046 Uiso 1 1 calc R . . . .
C27 C 0.17199(11) 0.24120(9) 1.13154(6) 0.0345(3) Uani 1 1 d . . . . .
H27A H 0.106502 0.247535 1.139421 0.052 Uiso 1 1 calc GR . . . .
H27B H 0.187431 0.284039 1.148232 0.052 Uiso 1 1 calc GR . . . .
H27C H 0.195035 0.195050 1.149126 0.052 Uiso 1 1 calc GR . . . .
C79 C -0.02657(10) 0.50210(9) 0.86701(7) 0.0370(3) Uani 1 1 d . . . . .
H79 H 0.003100 0.480809 0.826782 0.044 Uiso 1 1 calc R . . . .
C3 C 0.60551(10) 0.09954(9) 0.67276(7) 0.0363(3) Uani 1 1 d . . . . .
H3 H 0.668514 0.097629 0.663905 0.044 Uiso 1 1 calc R . . . .
C122 C 0.54724(10) 0.41401(9) 0.58625(6) 0.0344(3) Uani 1 1 d . . . . .
H122 H 0.562995 0.461920 0.578787 0.041 Uiso 1 1 calc R . . . .
C98 C 0.02351(11) 0.39246(9) 0.61305(6) 0.0370(3) Uani 1 1 d . . . . .
C46 C 0.22142(11) 0.52962(9) 0.96331(7) 0.0392(3) Uani 1 1 d . . . . .
H46 H 0.169606 0.552165 0.951450 0.047 Uiso 1 1 calc R . . . .
C87 C -0.01780(11) 0.72434(8) 0.70503(7) 0.0384(3) Uani 1 1 d . . . . .
H87 H -0.076972 0.749617 0.723343 0.046 Uiso 1 1 calc R . . . .
C74 C -0.02248(11) 0.61839(10) 0.92505(7) 0.0404(4) Uani 1 1 d . . . . .
H74 H -0.073240 0.607851 0.953728 0.048 Uiso 1 1 calc R . . . .
C5 C 0.47659(12) 0.06665(9) 0.64710(7) 0.0378(3) Uani 1 1 d . . . . .
H5 H 0.452962 0.043127 0.621008 0.045 Uiso 1 1 calc R . . . .
C118 C 0.43550(11) 0.33580(9) 0.62154(7) 0.0383(3) Uani 1 1 d . . . . .
H118 H 0.374770 0.330951 0.637826 0.046 Uiso 1 1 calc R . . . .
C53 C 0.54686(10) 0.30885(9) 0.90078(8) 0.0387(3) Uani 1 1 d . . . . .
H53 H 0.533632 0.325177 0.865345 0.046 Uiso 1 1 calc R . . . .
C112 C 0.43576(11) 0.58056(9) 0.66938(7) 0.0378(3) Uani 1 1 d . . . . .
H112 H 0.428773 0.553126 0.704212 0.045 Uiso 1 1 calc R . . . .
C10 C 0.31512(11) 0.10325(9) 0.71207(7) 0.0376(3) Uani 1 1 d . . . . .
H10 H 0.286230 0.126281 0.751848 0.045 Uiso 1 1 calc R . . . .
C44 C 0.33889(12) 0.53895(9) 1.01103(7) 0.0407(3) Uani 1 1 d . . . . .
H44 H 0.365746 0.567759 1.031766 0.049 Uiso 1 1 calc R . . . .
C20 C 0.60141(12) -0.09598(9) 0.92065(7) 0.0413(4) Uani 1 1 d . . . . .
H20A H 0.570904 -0.138861 0.923760 0.062 Uiso 1 1 calc GR . . . .
H20B H 0.611030 -0.085576 0.958446 0.062 Uiso 1 1 calc GR . . . .
H20C H 0.659533 -0.107498 0.891471 0.062 Uiso 1 1 calc GR . . . .
C85 C 0.12170(12) 0.71641(9) 0.62879(7) 0.0401(3) Uani 1 1 d . . . . .
H85 H 0.157097 0.736498 0.595444 0.048 Uiso 1 1 calc R . . . .
C96 C 0.28316(11) 0.45147(11) 0.43805(6) 0.0428(4) Uani 1 1 d . . . . .
H96A H 0.283263 0.500888 0.420690 0.064 Uiso 1 1 calc GR . . . .
H96B H 0.238686 0.427787 0.426841 0.064 Uiso 1 1 calc GR . . . .
H96C H 0.342923 0.420163 0.424108 0.064 Uiso 1 1 calc GR . . . .
C4 C 0.56977(12) 0.06536(9) 0.63396(7) 0.0407(4) Uani 1 1 d . . . . .
H4 H 0.608439 0.041530 0.599043 0.049 Uiso 1 1 calc R . . . .
C106 C -0.09394(11) 0.64911(10) 0.59666(8) 0.0420(4) Uani 1 1 d . . . . .
H106 H -0.089599 0.684534 0.566563 0.050 Uiso 1 1 calc R . . . .
C73 C 0.01474(11) 0.68094(10) 0.93297(7) 0.0457(4) Uani 1 1 d . . . . .
H73 H -0.011052 0.712366 0.966719 0.055 Uiso 1 1 calc R . . . .
C86 C 0.03243(12) 0.75386(9) 0.65410(8) 0.0427(4) Uani 1 1 d . . . . .
C45 C 0.26237(12) 0.57263(8) 0.99327(7) 0.0429(4) Uani 1 1 d . . . . .
H45 H 0.238275 0.624295 1.001426 0.051 Uiso 1 1 calc R . . . .
C115 C 0.45463(12) 0.66429(10) 0.56792(7) 0.0431(4) Uani 1 1 d . . . . .
H115 H 0.460412 0.692530 0.533507 0.052 Uiso 1 1 calc R . . . .
C72 C 0.09005(12) 0.69665(9) 0.89082(7) 0.0419(4) Uani 1 1 d . . . . .
H72 H 0.114077 0.739292 0.896379 0.050 Uiso 1 1 calc R . . . .
C76 C 0.21871(12) 0.66725(9) 0.79755(7) 0.0393(3) Uani 1 1 d . . . . .
H76 H 0.235942 0.630733 0.763930 0.047 Uiso 1 1 calc R . . . .
C49 C 0.49680(12) 0.28472(9) 1.00406(8) 0.0411(3) Uani 1 1 d . . . . .
H49 H 0.450312 0.284123 1.038810 0.049 Uiso 1 1 calc R . . . .
C109 C -0.10626(11) 0.54320(10) 0.68494(7) 0.0414(3) Uani 1 1 d . . . . .
H109 H -0.111359 0.507616 0.714916 0.050 Uiso 1 1 calc R . . . .
C8 C 0.66377(11) 0.12080(10) 0.78561(8) 0.0413(3) Uani 1 1 d . . . . .
H8A H 0.637999 0.078124 0.803728 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.684137 0.146194 0.814069 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.714918 0.102999 0.752226 0.062 Uiso 1 1 calc GR . . . .
C114 C 0.48020(12) 0.68967(9) 0.61542(8) 0.0446(4) Uani 1 1 d . . . . .
H114 H 0.503509 0.734534 0.613218 0.053 Uiso 1 1 calc R . . . .
C69 C 0.48628(14) 0.49858(11) 0.84486(8) 0.0479(4) Uani 1 1 d . . . . .
H69 H 0.432777 0.506255 0.875749 0.057 Uiso 1 1 calc R . . . .
C65 C 0.57058(11) 0.44906(10) 0.74652(8) 0.0446(4) Uani 1 1 d . . . . .
H65 H 0.573392 0.423440 0.711652 0.054 Uiso 1 1 calc R . . . .
C107 C -0.17179(11) 0.65745(10) 0.64336(8) 0.0462(4) Uani 1 1 d . . . . .
H107 H -0.219834 0.698407 0.645078 0.055 Uiso 1 1 calc R . . . .
C80 C -0.12955(11) 0.52316(11) 0.87286(8) 0.0450(4) Uani 1 1 d . . . . .
H80A H -0.160796 0.543169 0.912235 0.068 Uiso 1 1 calc GR . . . .
H80B H -0.151960 0.478437 0.865617 0.068 Uiso 1 1 calc GR . . . .
H80C H -0.140603 0.561089 0.844389 0.068 Uiso 1 1 calc GR . . . .
C113 C 0.47046(13) 0.64714(10) 0.66621(8) 0.0461(4) Uani 1 1 d . . . . .
H113 H 0.487411 0.663439 0.698544 0.055 Uiso 1 1 calc R . . . .
C119 C 0.50296(13) 0.27082(10) 0.60921(8) 0.0470(4) Uani 1 1 d . . . . .
H119 H 0.487517 0.222905 0.617432 0.056 Uiso 1 1 calc R . . . .
C9 C 0.62860(12) 0.24493(10) 0.73349(8) 0.0427(4) Uani 1 1 d . . . . .
H9A H 0.677289 0.227286 0.698724 0.064 Uiso 1 1 calc GR . . . .
H9B H 0.651734 0.271066 0.760090 0.064 Uiso 1 1 calc GR . . . .
H9C H 0.580402 0.279303 0.722125 0.064 Uiso 1 1 calc GR . . . .
C61 C 0.02115(13) 0.19572(11) 0.77476(8) 0.0452(4) Uani 1 1 d . . . . .
H61 H 0.071638 0.159322 0.777578 0.054 Uiso 1 1 calc R . . . .
C108 C -0.17769(11) 0.60424(11) 0.68766(8) 0.0487(4) Uani 1 1 d . . . . .
H108 H -0.229917 0.609481 0.719454 0.058 Uiso 1 1 calc R . . . .
C121 C 0.61548(11) 0.34854(11) 0.57325(7) 0.0457(4) Uani 1 1 d . . . . .
H121 H 0.676262 0.353102 0.556772 0.055 Uiso 1 1 calc R . . . .
C12 C 0.27318(13) 0.15279(11) 0.66837(8) 0.0491(4) Uani 1 1 d . . . . .
H12A H 0.282936 0.204127 0.671064 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.208507 0.152813 0.677847 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.301683 0.132627 0.628707 0.074 Uiso 1 1 calc GR . . . .
C120 C 0.59339(13) 0.27717(10) 0.58466(8) 0.0489(4) Uani 1 1 d . . . . .
H120 H 0.638990 0.233619 0.575905 0.059 Uiso 1 1 calc R . . . .
C11 C 0.29535(14) 0.02207(11) 0.71306(8) 0.0509(4) Uani 1 1 d . . . . .
H11A H 0.320128 -0.001145 0.674052 0.076 Uiso 1 1 calc GR . . . .
H11B H 0.230241 0.024007 0.725137 0.076 Uiso 1 1 calc GR . . . .
H11C H 0.323280 -0.007580 0.740612 0.076 Uiso 1 1 calc GR . . . .
C52 C 0.63750(12) 0.28513(10) 0.90174(10) 0.0527(5) Uani 1 1 d . . . . .
H52 H 0.684366 0.285465 0.867150 0.063 Uiso 1 1 calc R . . . .
C81 C -0.00626(13) 0.44024(11) 0.91060(9) 0.0537(5) Uani 1 1 d . . . . .
H81A H 0.058933 0.424964 0.903991 0.081 Uiso 1 1 calc GR . . . .
H81B H -0.032064 0.396888 0.904659 0.081 Uiso 1 1 calc GR . . . .
H81C H -0.032868 0.459955 0.950562 0.081 Uiso 1 1 calc GR . . . .
C57 C -0.05138(11) 0.32706(12) 0.77237(9) 0.0514(4) Uani 1 1 d . . . . .
H57 H -0.049978 0.378935 0.773887 0.062 Uiso 1 1 calc R . . . .
C51 C 0.65803(13) 0.26128(10) 0.95344(11) 0.0585(5) Uani 1 1 d . . . . .
H51 H 0.718806 0.245000 0.954134 0.070 Uiso 1 1 calc R . . . .
C50 C 0.58838(14) 0.26143(10) 1.00454(11) 0.0571(5) Uani 1 1 d . . . . .
H50 H 0.602542 0.245812 1.039847 0.068 Uiso 1 1 calc R . . . .
C103 C -0.04035(15) 0.39514(12) 0.58085(8) 0.0528(4) Uani 1 1 d . . . . .
H103 H -0.074827 0.441813 0.574547 0.063 Uiso 1 1 calc R . . . .
C99 C 0.07231(15) 0.32117(10) 0.62290(9) 0.0525(4) Uani 1 1 d . . . . .
H99 H 0.114867 0.318398 0.645090 0.063 Uiso 1 1 calc R . . . .
C78 C 0.29679(13) 0.65451(14) 0.82780(9) 0.0569(5) Uani 1 1 d . . . . .
H78A H 0.282199 0.690088 0.860693 0.085 Uiso 1 1 calc GR . . . .
H78B H 0.352454 0.662158 0.799802 0.085 Uiso 1 1 calc GR . . . .
H78C H 0.304818 0.603269 0.841913 0.085 Uiso 1 1 calc GR . . . .
C60 C -0.05764(16) 0.17299(14) 0.76903(9) 0.0631(6) Uani 1 1 d . . . . .
H60 H -0.060183 0.121283 0.768251 0.076 Uiso 1 1 calc R . . . .
C77 C 0.20555(17) 0.74759(11) 0.77274(10) 0.0606(5) Uani 1 1 d . . . . .
H77A H 0.156606 0.753930 0.753630 0.091 Uiso 1 1 calc GR . . . .
H77B H 0.261211 0.754528 0.744403 0.091 Uiso 1 1 calc GR . . . .
H77C H 0.190556 0.784747 0.804614 0.091 Uiso 1 1 calc GR . . . .
C66 C 0.64550(14) 0.47818(14) 0.75219(11) 0.0632(6) Uani 1 1 d . . . . .
H66 H 0.698728 0.471980 0.721101 0.076 Uiso 1 1 calc R . . . .
C68 C 0.56206(18) 0.52714(14) 0.84978(10) 0.0688(7) Uani 1 1 d . . . . .
H68 H 0.559387 0.553679 0.884200 0.083 Uiso 1 1 calc R . . . .
C127 C 0.87703(17) 0.02701(13) 0.88075(10) 0.0657(5) Uani 1 1 d . . . . .
H127 H 0.848158 0.061160 0.912530 0.079 Uiso 1 1 calc R . . . .
C89 C -0.01037(17) 0.82364(11) 0.62656(11) 0.0629(6) Uani 1 1 d . . . . .
H89A H -0.069884 0.817733 0.623706 0.094 Uiso 1 1 calc GR . . . .
H89B H 0.027906 0.829643 0.587562 0.094 Uiso 1 1 calc GR . . . .
H89C H -0.016400 0.867991 0.650855 0.094 Uiso 1 1 calc GR . . . .
C126 C 0.96928(17) 0.00522(14) 0.86615(10) 0.0662(6) Uani 1 1 d . . . . .
H126 H 1.003212 0.024989 0.887682 0.079 Uiso 1 1 calc R . . . .
C128 C 0.82588(17) -0.00030(15) 0.84961(13) 0.0728(7) Uani 1 1 d . . . . .
H128 H 0.762394 0.014864 0.859953 0.087 Uiso 1 1 calc R . . . .
C134 C 0.3367(2) 0.24429(13) 0.51356(10) 0.0722(6) Uani 1 1 d . . . . .
H134 H 0.337994 0.284026 0.538239 0.087 Uiso 1 1 calc R . . . .
C67 C 0.64126(17) 0.51639(16) 0.80394(12) 0.0751(7) Uani 1 1 d . . . . .
H67 H 0.692113 0.534952 0.807866 0.090 Uiso 1 1 calc R . . . .
C59 C -0.13217(15) 0.22694(17) 0.76450(11) 0.0733(7) Uani 1 1 d . . . . .
H59 H -0.184699 0.211472 0.760269 0.088 Uiso 1 1 calc R . . . .
C129 C 0.4066(2) 0.18278(15) 0.50232(11) 0.0742(6) Uani 1 1 d . . . . .
H129 H 0.454361 0.179277 0.520361 0.089 Uiso 1 1 calc R . . . .
C58 C -0.12938(13) 0.30326(17) 0.76619(12) 0.0727(7) Uani 1 1 d . . . . .
H58 H -0.180055 0.339301 0.763176 0.087 Uiso 1 1 calc R . . . .
C133 C 0.2653(2) 0.24831(13) 0.48927(11) 0.0758(7) Uani 1 1 d . . . . .
H133 H 0.217587 0.290406 0.497658 0.091 Uiso 1 1 calc R . . . .
C125 C 1.01248(18) -0.04467(16) 0.82090(13) 0.0785(7) Uani 1 1 d . . . . .
H125 H 1.076009 -0.059264 0.811390 0.094 Uiso 1 1 calc R . . . .
C102 C -0.0532(2) 0.32767(16) 0.55770(11) 0.0802(8) Uani 1 1 d . . . . .
H102 H -0.095805 0.329611 0.535630 0.096 Uiso 1 1 calc R . . . .
C100 C 0.0586(2) 0.25498(13) 0.60039(12) 0.0796(7) Uani 1 1 d . . . . .
H100 H 0.091452 0.208034 0.607709 0.096 Uiso 1 1 calc R . . . .
C123 C 0.8696(2) -0.05112(18) 0.80217(13) 0.0899(10) Uani 1 1 d . . . . .
H123 H 0.835889 -0.069438 0.779711 0.108 Uiso 1 1 calc R . . . .
C130 C 0.4056(2) 0.12583(14) 0.46382(13) 0.0839(8) Uani 1 1 d . . . . .
H130 H 0.453740 0.084109 0.454832 0.101 Uiso 1 1 calc R . . . .
C101 C -0.0028(3) 0.25799(15) 0.56749(13) 0.0910(9) Uani 1 1 d . . . . .
H101 H -0.010962 0.213266 0.551565 0.109 Uiso 1 1 calc R . . . .
C124 C 0.9637(2) -0.07414(18) 0.78874(13) 0.0925(9) Uani 1 1 d . . . . .
H124 H 0.993658 -0.109516 0.757966 0.111 Uiso 1 1 calc R . . . .
C132 C 0.2631(2) 0.19079(14) 0.45252(14) 0.0912(9) Uani 1 1 d . . . . .
H132 H 0.212996 0.192833 0.436871 0.109 Uiso 1 1 calc R . . . .
C131 C 0.3339(3) 0.13062(14) 0.43883(13) 0.0924(9) Uani 1 1 d . . . . .
H131 H 0.333782 0.092505 0.412362 0.111 Uiso 1 1 calc R . . . .


_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 2.0542(11) . ?
Mg1 N1 2.0420(11) . ?
Mg1 C62 2.1942(14) . ?
Mg1 C54 2.1682(14) . ?
Mg2 N4 2.0499(11) . ?
Mg2 N3 2.0391(11) . ?
Mg2 C62 2.1884(14) . ?
Mg2 C54 2.1895(14) . ?
N2 C13 1.3404(16) . ?
N2 C21 1.4155(16) . ?
N4 C82 1.3405(16) . ?
N4 C90 1.4162(16) . ?
N3 C82 1.3298(16) . ?
N3 C70 1.4191(16) . ?
N1 C13 1.3341(16) . ?
N1 C1 1.4205(16) . ?
C14 C13 1.4924(17) . ?
C14 C19 1.3912(18) . ?
C14 C15 1.3941(18) . ?
C22 C21 1.4088(17) . ?
C22 C41 1.5260(18) . ?
C22 C23 1.3901(18) . ?
C24 C25 1.3902(19) . ?
C24 C23 1.388(2) . ?
C24 C27 1.5068(18) . ?
C26 C21 1.4121(18) . ?
C26 C25 1.3939(18) . ?
C26 C28 1.5296(17) . ?
C82 C83 1.4922(17) . ?
C19 C18 1.3878(18) . ?
C90 C95 1.4046(19) . ?
C90 C91 1.4095(18) . ?
C29 C28 1.5282(17) . ?
C29 C34 1.3962(19) . ?
C29 C30 1.385(2) . ?
C42 C41 1.5273(17) . ?
C42 C47 1.3950(19) . ?
C42 C43 1.3864(19) . ?
C41 C48 1.5204(18) . ?
C15 C16 1.3866(18) . ?
C1 C2 1.406(2) . ?
C1 C6 1.404(2) . ?
C117 C110 1.5312(19) . ?
C117 C122 1.382(2) . ?
C117 C118 1.390(2) . ?
C83 C84 1.394(2) . ?
C83 C88 1.3937(19) . ?
C95 C94 1.3967(18) . ?
C95 C97 1.5292(18) . ?
C35 C28 1.5259(17) . ?
C35 C36 1.3898(19) . ?
C35 C40 1.3937(19) . ?
C62 C63 1.214(2) . ?
C91 C92 1.3899(18) . ?
C91 C110 1.5241(18) . ?
C16 C17 1.389(2) . ?
C54 C55 1.212(2) . ?
C70 C75 1.409(2) . ?
C70 C71 1.408(2) . ?
C92 C93 1.391(2) . ?
C110 C111 1.5221(19) . ?
C111 C116 1.387(2) . ?
C111 C112 1.388(2) . ?
C18 C17 1.392(2) . ?
C63 C64 1.438(2) . ?
C17 C20 1.5089(18) . ?
C36 C37 1.388(2) . ?
C2 C7 1.512(2) . ?
C2 C3 1.3987(19) . ?
C48 C53 1.392(2) . ?
C48 C49 1.386(2) . ?
C55 C56 1.436(2) . ?
C94 C93 1.389(2) . ?
C84 C85 1.384(2) . ?
C75 C79 1.516(2) . ?
C75 C74 1.3963(19) . ?
C88 C87 1.384(2) . ?
C93 C96 1.5089(19) . ?
C40 C39 1.389(2) . ?
C34 C33 1.383(2) . ?
C97 C104 1.522(2) . ?
C97 C98 1.532(2) . ?
C47 C46 1.388(2) . ?
C6 C5 1.395(2) . ?
C6 C10 1.518(2) . ?
C30 C31 1.392(2) . ?
C43 C44 1.393(2) . ?
C104 C105 1.388(2) . ?
C104 C109 1.392(2) . ?
C71 C72 1.398(2) . ?
C71 C76 1.517(2) . ?
C64 C69 1.393(2) . ?
C64 C65 1.399(2) . ?
C32 C33 1.384(2) . ?
C32 C31 1.381(2) . ?
C105 C106 1.393(2) . ?
C7 C8 1.528(2) . ?
C7 C9 1.529(2) . ?
C37 C38 1.384(2) . ?
C56 C61 1.395(2) . ?
C56 C57 1.386(2) . ?
C39 C38 1.379(2) . ?
C116 C115 1.387(2) . ?
C79 C80 1.528(2) . ?
C79 C81 1.527(2) . ?
C3 C4 1.381(2) . ?
C122 C121 1.395(2) . ?
C98 C103 1.379(2) . ?
C98 C99 1.397(3) . ?
C46 C45 1.382(3) . ?
C87 C86 1.386(3) . ?
C74 C73 1.381(3) . ?
C5 C4 1.380(2) . ?
C118 C119 1.382(2) . ?
C53 C52 1.385(2) . ?
C112 C113 1.381(2) . ?
C10 C12 1.525(2) . ?
C10 C11 1.531(2) . ?
C44 C45 1.378(3) . ?
C85 C86 1.389(3) . ?
C106 C107 1.377(3) . ?
C73 C72 1.376(3) . ?
C86 C89 1.507(2) . ?
C115 C114 1.382(2) . ?
C76 C78 1.526(2) . ?
C76 C77 1.529(2) . ?
C49 C50 1.395(2) . ?
C109 C108 1.384(2) . ?
C114 C113 1.380(3) . ?
C69 C68 1.387(3) . ?
C65 C66 1.386(3) . ?
C107 C108 1.382(3) . ?
C119 C120 1.382(3) . ?
C61 C60 1.386(3) . ?
C121 C120 1.378(3) . ?
C52 C51 1.365(3) . ?
C57 C58 1.387(3) . ?
C51 C50 1.376(3) . ?
C103 C102 1.397(3) . ?
C99 C100 1.376(3) . ?
C60 C59 1.378(4) . ?
C66 C67 1.382(4) . ?
C68 C67 1.378(4) . ?
C127 C126 1.351(3) . ?
C127 C128 1.359(4) . ?
C126 C125 1.342(4) . ?
C128 C123 1.388(4) . ?
C134 C129 1.361(4) . ?
C134 C133 1.353(4) . ?
C59 C58 1.370(4) . ?
C129 C130 1.377(4) . ?
C133 C132 1.363(3) . ?
C125 C124 1.366(4) . ?
C102 C101 1.384(4) . ?
C100 C101 1.359(4) . ?
C123 C124 1.380(5) . ?
C130 C131 1.366(4) . ?
C132 C131 1.355(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 C62 122.85(5) . . ?
N2 Mg1 C54 122.13(5) . . ?
N1 Mg1 N2 65.86(4) . . ?
N1 Mg1 C62 127.73(5) . . ?
N1 Mg1 C54 122.14(5) . . ?
C54 Mg1 C62 97.10(5) . . ?
N4 Mg2 C62 123.52(5) . . ?
N4 Mg2 C54 121.81(5) . . ?
N3 Mg2 N4 65.88(4) . . ?
N3 Mg2 C62 121.09(5) . . ?
N3 Mg2 C54 129.20(5) . . ?
C62 Mg2 C54 96.64(5) . . ?
C13 N2 Mg1 90.31(7) . . ?
C13 N2 C21 126.39(10) . . ?
C21 N2 Mg1 142.27(8) . . ?
C82 N4 Mg2 90.22(8) . . ?
C82 N4 C90 125.97(11) . . ?
C90 N4 Mg2 143.80(8) . . ?
C82 N3 Mg2 90.99(7) . . ?
C82 N3 C70 126.61(11) . . ?
C70 N3 Mg2 141.65(9) . . ?
C13 N1 Mg1 91.02(7) . . ?
C13 N1 C1 126.75(10) . . ?
C1 N1 Mg1 140.63(9) . . ?
C19 C14 C13 120.67(11) . . ?
C19 C14 C15 118.77(11) . . ?
C15 C14 C13 120.47(11) . . ?
N2 C13 C14 124.35(11) . . ?
N1 C13 N2 112.73(11) . . ?
N1 C13 C14 122.88(11) . . ?
C21 C22 C41 119.86(11) . . ?
C23 C22 C21 119.48(12) . . ?
C23 C22 C41 120.64(11) . . ?
C25 C24 C27 120.61(13) . . ?
C23 C24 C25 117.84(12) . . ?
C23 C24 C27 121.49(12) . . ?
C21 C26 C28 120.30(11) . . ?
C25 C26 C21 118.86(12) . . ?
C25 C26 C28 120.50(11) . . ?
C22 C21 N2 118.53(11) . . ?
C22 C21 C26 119.24(11) . . ?
C26 C21 N2 121.60(11) . . ?
N4 C82 C83 123.05(11) . . ?
N3 C82 N4 112.75(11) . . ?
N3 C82 C83 124.20(11) . . ?
C24 C25 C26 122.31(12) . . ?
C18 C19 C14 120.24(12) . . ?
C95 C90 N4 122.16(11) . . ?
C95 C90 C91 119.32(11) . . ?
C91 C90 N4 118.11(11) . . ?
C34 C29 C28 117.68(12) . . ?
C30 C29 C28 123.81(12) . . ?
C30 C29 C34 118.48(12) . . ?
C47 C42 C41 117.76(12) . . ?
C43 C42 C41 123.81(12) . . ?
C43 C42 C47 118.31(12) . . ?
C22 C41 C42 112.26(10) . . ?
C48 C41 C22 113.35(10) . . ?
C48 C41 C42 114.08(10) . . ?
C16 C15 C14 120.49(12) . . ?
C2 C1 N1 121.27(12) . . ?
C6 C1 N1 117.60(12) . . ?
C6 C1 C2 120.84(12) . . ?
C122 C117 C110 123.39(13) . . ?
C122 C117 C118 118.19(13) . . ?
C118 C117 C110 118.37(13) . . ?
C24 C23 C22 122.03(12) . . ?
C84 C83 C82 120.82(12) . . ?
C88 C83 C82 120.32(12) . . ?
C88 C83 C84 118.85(12) . . ?
C90 C95 C97 121.42(11) . . ?
C94 C95 C90 118.97(12) . . ?
C94 C95 C97 119.34(12) . . ?
C36 C35 C28 119.45(12) . . ?
C36 C35 C40 118.42(12) . . ?
C40 C35 C28 122.13(12) . . ?
Mg2 C62 Mg1 82.84(5) . . ?
C63 C62 Mg1 133.41(11) . . ?
C63 C62 Mg2 143.64(11) . . ?
C90 C91 C110 119.91(11) . . ?
C92 C91 C90 119.59(12) . . ?
C92 C91 C110 120.49(12) . . ?
C15 C16 C17 121.05(12) . . ?
Mg1 C54 Mg2 83.41(5) . . ?
C55 C54 Mg1 151.46(11) . . ?
C55 C54 Mg2 125.05(11) . . ?
C75 C70 N3 117.15(12) . . ?
C71 C70 N3 121.98(12) . . ?
C71 C70 C75 120.54(12) . . ?
C91 C92 C93 121.83(12) . . ?
C91 C110 C117 111.25(11) . . ?
C111 C110 C117 113.68(11) . . ?
C111 C110 C91 114.58(11) . . ?
C116 C111 C110 123.64(12) . . ?
C116 C111 C112 117.57(14) . . ?
C112 C111 C110 118.77(12) . . ?
C19 C18 C17 121.24(12) . . ?
C62 C63 C64 179.45(16) . . ?
C29 C28 C26 116.39(10) . . ?
C35 C28 C26 110.97(10) . . ?
C35 C28 C29 110.38(10) . . ?
C16 C17 C18 118.19(12) . . ?
C16 C17 C20 120.34(13) . . ?
C18 C17 C20 121.48(13) . . ?
C37 C36 C35 120.84(13) . . ?
C1 C2 C7 122.56(12) . . ?
C3 C2 C1 118.15(13) . . ?
C3 C2 C7 119.25(13) . . ?
C53 C48 C41 118.93(13) . . ?
C49 C48 C41 122.92(13) . . ?
C49 C48 C53 118.15(14) . . ?
C54 C55 C56 178.15(15) . . ?
C93 C94 C95 122.30(13) . . ?
C85 C84 C83 120.02(14) . . ?
C70 C75 C79 121.17(12) . . ?
C74 C75 C70 118.88(14) . . ?
C74 C75 C79 119.94(14) . . ?
C87 C88 C83 120.31(14) . . ?
C92 C93 C96 121.38(13) . . ?
C94 C93 C92 117.76(12) . . ?
C94 C93 C96 120.82(13) . . ?
C39 C40 C35 120.74(13) . . ?
C33 C34 C29 121.15(14) . . ?
C95 C97 C98 108.86(11) . . ?
C104 C97 C95 115.95(12) . . ?
C104 C97 C98 112.03(12) . . ?
C46 C47 C42 121.12(14) . . ?
C1 C6 C10 121.53(12) . . ?
C5 C6 C1 118.80(14) . . ?
C5 C6 C10 119.67(13) . . ?
C29 C30 C31 120.43(13) . . ?
C42 C43 C44 120.68(14) . . ?
C105 C104 C97 122.99(13) . . ?
C105 C104 C109 117.92(14) . . ?
C109 C104 C97 119.01(14) . . ?
C70 C71 C76 122.76(12) . . ?
C72 C71 C70 118.03(15) . . ?
C72 C71 C76 119.12(14) . . ?
C69 C64 C63 119.99(15) . . ?
C69 C64 C65 119.68(15) . . ?
C65 C64 C63 120.33(15) . . ?
C31 C32 C33 119.76(13) . . ?
C104 C105 C106 120.75(14) . . ?
C34 C33 C32 119.78(14) . . ?
C32 C31 C30 120.41(14) . . ?
C2 C7 C8 111.41(12) . . ?
C2 C7 C9 110.76(12) . . ?
C8 C7 C9 112.10(13) . . ?
C38 C37 C36 120.02(14) . . ?
C61 C56 C55 119.91(14) . . ?
C57 C56 C55 120.53(15) . . ?
C57 C56 C61 119.56(15) . . ?
C38 C39 C40 120.07(14) . . ?
C115 C116 C111 121.08(14) . . ?
C39 C38 C37 119.89(13) . . ?
C75 C79 C80 112.66(13) . . ?
C75 C79 C81 110.65(14) . . ?
C81 C79 C80 110.87(14) . . ?
C4 C3 C2 121.37(14) . . ?
C117 C122 C121 120.57(15) . . ?
C103 C98 C97 123.46(15) . . ?
C103 C98 C99 118.41(16) . . ?
C99 C98 C97 118.04(15) . . ?
C45 C46 C47 119.68(14) . . ?
C88 C87 C86 121.16(14) . . ?
C73 C74 C75 120.89(15) . . ?
C4 C5 C6 120.96(14) . . ?
C119 C118 C117 121.45(16) . . ?
C52 C53 C48 121.39(17) . . ?
C113 C112 C111 121.47(15) . . ?
C6 C10 C12 110.98(13) . . ?
C6 C10 C11 111.42(14) . . ?
C12 C10 C11 111.75(14) . . ?
C45 C44 C43 120.19(15) . . ?
C84 C85 C86 121.36(15) . . ?
C5 C4 C3 119.88(13) . . ?
C107 C106 C105 120.57(16) . . ?
C72 C73 C74 119.83(13) . . ?
C87 C86 C85 118.23(14) . . ?
C87 C86 C89 120.31(17) . . ?
C85 C86 C89 121.45(18) . . ?
C44 C45 C46 120.01(14) . . ?
C114 C115 C116 120.63(15) . . ?
C73 C72 C71 121.81(16) . . ?
C71 C76 C78 110.31(14) . . ?
C71 C76 C77 112.48(15) . . ?
C78 C76 C77 111.14(16) . . ?
C48 C49 C50 119.92(18) . . ?
C108 C109 C104 121.23(16) . . ?
C113 C114 C115 118.72(15) . . ?
C68 C69 C64 119.69(19) . . ?
C66 C65 C64 119.78(19) . . ?
C106 C107 C108 119.21(15) . . ?
C114 C113 C112 120.52(15) . . ?
C120 C119 C118 119.88(17) . . ?
C60 C61 C56 119.81(19) . . ?
C107 C108 C109 120.32(15) . . ?
C120 C121 C122 120.42(16) . . ?
C121 C120 C119 119.49(15) . . ?
C51 C52 C53 120.00(19) . . ?
C56 C57 C58 119.8(2) . . ?
C52 C51 C50 119.70(16) . . ?
C51 C50 C49 120.84(18) . . ?
C98 C103 C102 119.9(2) . . ?
C100 C99 C98 121.2(2) . . ?
C59 C60 C61 120.0(2) . . ?
C67 C66 C65 120.1(2) . . ?
C67 C68 C69 120.4(2) . . ?
C126 C127 C128 120.9(2) . . ?
C125 C126 C127 120.7(2) . . ?
C127 C128 C123 119.2(2) . . ?
C133 C134 C129 120.8(2) . . ?
C68 C67 C66 120.32(18) . . ?
C58 C59 C60 120.40(18) . . ?
C134 C129 C130 118.9(3) . . ?
C59 C58 C57 120.4(2) . . ?
C134 C133 C132 120.1(2) . . ?
C126 C125 C124 120.4(3) . . ?
C101 C102 C103 120.3(2) . . ?
C101 C100 C99 120.2(2) . . ?
C124 C123 C128 119.2(2) . . ?
C131 C130 C129 120.0(3) . . ?
C100 C101 C102 119.9(2) . . ?
C125 C124 C123 119.7(3) . . ?
C131 C132 C133 119.9(3) . . ?
C132 C131 C130 120.1(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.373 0.000 0.500 1177.4 243.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.394
_oxdiff_exptl_absorpt_empirical_full_min 0.800
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
