# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2289252'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H118 Mg4 N10, 1.5(C4 H10 O)'
_chemical_formula_sum            'C92 H133 Mg4 N10 O1.50'
_chemical_formula_weight         1500.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.0772(2)
_cell_length_b                   15.05708(15)
_cell_length_c                   30.2204(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.6657(9)
_cell_angle_gamma                90
_cell_volume                     9117.04(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11649
_cell_measurement_theta_min      3.9120
_cell_measurement_theta_max      73.4680

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             3260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            30683
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.281
_diffrn_reflns_theta_max         73.681
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             17484
_reflns_number_gt                13517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+0.7242P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17484
_refine_ls_number_parameters     1055
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.23628(2) 0.69119(4) 0.46729(2) 0.03134(11) Uani 1 1 d . . . . .
Mg2 Mg 0.32323(2) 0.77855(3) 0.35417(2) 0.02929(11) Uani 1 1 d . . . . .
Mg3 Mg 0.25230(2) 0.54243(3) 0.37808(2) 0.03151(11) Uani 1 1 d . . . . .
Mg4 Mg 0.14923(3) 0.73487(4) 0.35170(2) 0.03216(12) Uani 1 1 d . . . . .
H1 H 0.2321(12) 0.5949(16) 0.4299(7) 0.057(6) Uiso 1 1 d . . . . .
H2 H 0.2383(13) 0.7496(17) 0.3417(8) 0.065(7) Uiso 1 1 d . . . . .
N1 N 0.27783(7) 0.66038(10) 0.52976(4) 0.0347(3) Uani 1 1 d . . . . .
C1 C 0.34367(9) 0.65242(12) 0.53778(5) 0.0374(3) Uani 1 1 d . . . . .
C2 C 0.39081(8) 0.68523(12) 0.50969(5) 0.0389(4) Uani 1 1 d . . . . .
H2A H 0.435568 0.666926 0.516544 0.047 Uiso 1 1 calc R U . . .
C3 C 0.38087(8) 0.74185(11) 0.47253(5) 0.0347(3) Uani 1 1 d . . . . .
N3 N 0.32101(7) 0.76003(9) 0.45366(4) 0.0325(3) Uani 1 1 d . . . . .
C4 C 0.37195(10) 0.60678(15) 0.57955(6) 0.0499(4) Uani 1 1 d . . . . .
H4A H 0.348757 0.628262 0.605029 0.075 Uiso 1 1 calc R U . . .
H4B H 0.419682 0.620103 0.584030 0.075 Uiso 1 1 calc R U . . .
H4C H 0.365699 0.542453 0.576590 0.075 Uiso 1 1 calc R U . . .
C5 C 0.44230(9) 0.78554(13) 0.45577(6) 0.0444(4) Uani 1 1 d . . . . .
H5A H 0.442133 0.778328 0.423533 0.067 Uiso 1 1 calc R U . . .
H5B H 0.482395 0.757659 0.469804 0.067 Uiso 1 1 calc R U . . .
H5C H 0.442166 0.848932 0.463117 0.067 Uiso 1 1 calc R U . . .
N6 N 0.32117(7) 0.82370(9) 0.41805(4) 0.0323(3) Uani 1 1 d . . . . .
C6 C 0.31431(9) 0.90726(12) 0.42957(5) 0.0376(3) Uani 1 1 d . . . . .
C7 C 0.31758(9) 0.97829(12) 0.39952(6) 0.0410(4) Uani 1 1 d . . . . .
H7A H 0.304797 1.034583 0.410373 0.049 Uiso 1 1 calc R U . . .
C8 C 0.33707(8) 0.97753(11) 0.35583(5) 0.0358(3) Uani 1 1 d . . . . .
N8 N 0.34956(7) 0.90407(9) 0.33297(4) 0.0332(3) Uani 1 1 d . . . . .
C9 C 0.30390(14) 0.93111(15) 0.47745(6) 0.0596(6) Uani 1 1 d . . . . .
H9A H 0.267407 0.895306 0.488071 0.089 Uiso 1 1 calc R U . . .
H9B H 0.292608 0.994250 0.479403 0.089 Uiso 1 1 calc R U . . .
H9C H 0.344954 0.919171 0.495785 0.089 Uiso 1 1 calc R U . . .
C10 C 0.34463(11) 1.06778(12) 0.33461(6) 0.0476(4) Uani 1 1 d . . . . .
H10A H 0.391346 1.076903 0.328144 0.071 Uiso 1 1 calc R U . . .
H10B H 0.331059 1.114089 0.354967 0.071 Uiso 1 1 calc R U . . .
H10C H 0.316359 1.070739 0.306984 0.071 Uiso 1 1 calc R U . . .
C11 C 0.23420(8) 0.63982(13) 0.56420(5) 0.0402(4) Uani 1 1 d . . . . .
C12 C 0.21164(9) 0.71022(15) 0.58997(5) 0.0462(4) Uani 1 1 d . . . . .
C13 C 0.16363(10) 0.69182(19) 0.62028(6) 0.0585(6) Uani 1 1 d . . . . .
H13A H 0.147570 0.738638 0.637780 0.070 Uiso 1 1 calc R U . . .
C14 C 0.13927(11) 0.6074(2) 0.62522(7) 0.0665(7) Uani 1 1 d . . . . .
H14A H 0.105896 0.596625 0.645471 0.080 Uiso 1 1 calc R U . . .
C15 C 0.16311(11) 0.53865(19) 0.60093(7) 0.0626(6) Uani 1 1 d . . . . .
H15A H 0.146748 0.480284 0.605227 0.075 Uiso 1 1 calc R U . . .
C16 C 0.21114(10) 0.55272(15) 0.56989(6) 0.0487(4) Uani 1 1 d . . . . .
C17 C 0.23859(12) 0.80335(16) 0.58549(7) 0.0587(5) Uani 1 1 d . . . . .
H17A H 0.244514 0.813088 0.553241 0.070 Uiso 1 1 calc R U . . .
C18 C 0.19145(16) 0.8754(2) 0.59987(10) 0.0855(9) Uani 1 1 d . . . . .
H18A H 0.146430 0.864025 0.586625 0.128 Uiso 1 1 calc R U . . .
H18B H 0.206933 0.933392 0.590007 0.128 Uiso 1 1 calc R U . . .
H18C H 0.190627 0.875126 0.632263 0.128 Uiso 1 1 calc R U . . .
C19 C 0.30611(14) 0.8155(2) 0.60932(12) 0.0857(8) Uani 1 1 d . . . . .
H19A H 0.302362 0.807756 0.641262 0.129 Uiso 1 1 calc R U . . .
H19B H 0.322725 0.875351 0.603555 0.129 Uiso 1 1 calc R U . . .
H19C H 0.337204 0.771413 0.598665 0.129 Uiso 1 1 calc R U . . .
C20 C 0.23707(13) 0.47388(16) 0.54497(9) 0.0646(6) Uani 1 1 d . . . . .
H20A H 0.275480 0.494694 0.528191 0.078 Uiso 1 1 calc R U . . .
C21 C 0.26306(18) 0.4023(2) 0.57782(14) 0.1021(11) Uani 1 1 d . . . . .
H21A H 0.294659 0.428961 0.600034 0.153 Uiso 1 1 calc R U . . .
H21B H 0.285578 0.355575 0.561818 0.153 Uiso 1 1 calc R U . . .
H21C H 0.225528 0.376499 0.592592 0.153 Uiso 1 1 calc R U . . .
C22 C 0.18520(16) 0.43425(19) 0.51182(10) 0.0815(8) Uani 1 1 d . . . . .
H22A H 0.145409 0.417790 0.527111 0.122 Uiso 1 1 calc R U . . .
H22B H 0.203675 0.381315 0.498254 0.122 Uiso 1 1 calc R U . . .
H22C H 0.173079 0.478094 0.488727 0.122 Uiso 1 1 calc R U . . .
C23 C 0.37898(9) 0.91516(11) 0.29096(5) 0.0354(3) Uani 1 1 d . . . . .
C24 C 0.44872(9) 0.92489(11) 0.29009(6) 0.0420(4) Uani 1 1 d . . . . .
C25 C 0.47651(11) 0.92308(13) 0.24881(7) 0.0526(5) Uani 1 1 d . . . . .
H25A H 0.523574 0.927217 0.247584 0.063 Uiso 1 1 calc R U . . .
C26 C 0.43725(12) 0.91543(14) 0.20986(6) 0.0541(5) Uani 1 1 d . . . . .
H26A H 0.457284 0.912888 0.182252 0.065 Uiso 1 1 calc R U . . .
C27 C 0.36932(12) 0.91152(13) 0.21114(6) 0.0512(5) Uani 1 1 d . . . . .
H27A H 0.342521 0.908363 0.184120 0.061 Uiso 1 1 calc R U . . .
C28 C 0.33851(10) 0.91208(12) 0.25124(5) 0.0420(4) Uani 1 1 d . . . . .
C29 C 0.49306(9) 0.93810(13) 0.33220(7) 0.0464(4) Uani 1 1 d . . . . .
H29A H 0.463446 0.953044 0.356514 0.056 Uiso 1 1 calc R U . . .
C30 C 0.54183(15) 1.01507(19) 0.32826(10) 0.0794(8) Uani 1 1 d . . . . .
H30A H 0.572307 1.001758 0.305077 0.119 Uiso 1 1 calc R U . . .
H30B H 0.567540 1.023382 0.356626 0.119 Uiso 1 1 calc R U . . .
H30C H 0.516934 1.069484 0.320552 0.119 Uiso 1 1 calc R U . . .
C31 C 0.53097(13) 0.85491(16) 0.34574(9) 0.0674(6) Uani 1 1 d . . . . .
H31A H 0.499372 0.806493 0.349950 0.101 Uiso 1 1 calc R U . . .
H31B H 0.557582 0.865652 0.373543 0.101 Uiso 1 1 calc R U . . .
H31C H 0.560582 0.838529 0.322507 0.101 Uiso 1 1 calc R U . . .
C32 C 0.26318(10) 0.91079(15) 0.25055(6) 0.0508(5) Uani 1 1 d . . . . .
H32A H 0.250373 0.918344 0.281765 0.061 Uiso 1 1 calc R U . . .
C33 C 0.23374(12) 0.82292(18) 0.23332(7) 0.0632(6) Uani 1 1 d . . . . .
H33A H 0.247469 0.812202 0.203243 0.095 Uiso 1 1 calc R U . . .
H33B H 0.184934 0.825678 0.232840 0.095 Uiso 1 1 calc R U . . .
H33C H 0.249933 0.774498 0.252833 0.095 Uiso 1 1 calc R U . . .
C34 C 0.23324(14) 0.98873(19) 0.22335(8) 0.0705(7) Uani 1 1 d . . . . .
H34A H 0.250260 1.044771 0.236099 0.106 Uiso 1 1 calc R U . . .
H34B H 0.184496 0.987466 0.223926 0.106 Uiso 1 1 calc R U . . .
H34C H 0.245812 0.983774 0.192644 0.106 Uiso 1 1 calc R U . . .
N41 N 0.25709(7) 0.40552(9) 0.37858(4) 0.0350(3) Uani 1 1 d . . . . .
C41 C 0.20229(9) 0.35734(12) 0.38240(6) 0.0397(4) Uani 1 1 d . . . . .
C42 C 0.13768(9) 0.39272(12) 0.37765(6) 0.0431(4) Uani 1 1 d . . . . .
H42A H 0.103452 0.357378 0.388969 0.052 Uiso 1 1 calc R U . . .
C43 C 0.11694(8) 0.47431(12) 0.35815(6) 0.0391(4) Uani 1 1 d . . . . .
N43 N 0.15929(7) 0.53552(9) 0.34593(4) 0.0339(3) Uani 1 1 d . . . . .
C44 C 0.20792(11) 0.25836(13) 0.39102(8) 0.0560(5) Uani 1 1 d . . . . .
H44A H 0.222749 0.228551 0.364547 0.084 Uiso 1 1 calc R U . . .
H44B H 0.164285 0.234911 0.398005 0.084 Uiso 1 1 calc R U . . .
H44C H 0.240364 0.247633 0.416065 0.084 Uiso 1 1 calc R U . . .
C45 C 0.04249(9) 0.48837(15) 0.35102(8) 0.0566(5) Uani 1 1 d . . . . .
H45A H 0.030540 0.545884 0.363460 0.085 Uiso 1 1 calc R U . . .
H45B H 0.018996 0.440869 0.365798 0.085 Uiso 1 1 calc R U . . .
H45C H 0.029667 0.487470 0.319186 0.085 Uiso 1 1 calc R U . . .
N46 N 0.13172(7) 0.61255(9) 0.32363(4) 0.0345(3) Uani 1 1 d . . . . .
C46 C 0.11567(8) 0.60608(12) 0.28072(6) 0.0381(3) Uani 1 1 d . . . . .
C47 C 0.08489(9) 0.67704(13) 0.25616(6) 0.0421(4) Uani 1 1 d . . . . .
H47A H 0.081997 0.669829 0.224865 0.051 Uiso 1 1 calc R U . . .
C48 C 0.05845(8) 0.75545(12) 0.27157(6) 0.0398(4) Uani 1 1 d . . . . .
N48 N 0.07096(7) 0.78673(10) 0.31285(5) 0.0366(3) Uani 1 1 d . . . . .
C49 C 0.12822(11) 0.52166(14) 0.25559(7) 0.0533(5) Uani 1 1 d . . . . .
H49A H 0.170558 0.495321 0.266946 0.080 Uiso 1 1 calc R U . . .
H49B H 0.130426 0.535253 0.224005 0.080 Uiso 1 1 calc R U . . .
H49C H 0.091805 0.479605 0.259511 0.080 Uiso 1 1 calc R U . . .
C50 C 0.01252(11) 0.80736(16) 0.23915(7) 0.0558(5) Uani 1 1 d . . . . .
H50A H -0.032376 0.809508 0.250068 0.084 Uiso 1 1 calc R U . . .
H50B H 0.010668 0.778157 0.210113 0.084 Uiso 1 1 calc R U . . .
H50C H 0.029612 0.867930 0.236332 0.084 Uiso 1 1 calc R U . . .
C51 C 0.31883(8) 0.36186(10) 0.37132(6) 0.0363(3) Uani 1 1 d . . . . .
C52 C 0.33287(9) 0.34149(12) 0.32727(6) 0.0418(4) Uani 1 1 d . . . . .
C53 C 0.39521(10) 0.30678(13) 0.31929(7) 0.0500(4) Uani 1 1 d . . . . .
H53A H 0.405200 0.293183 0.289735 0.060 Uiso 1 1 calc R U . . .
C54 C 0.44286(10) 0.29169(14) 0.35349(8) 0.0530(5) Uani 1 1 d . . . . .
H54A H 0.485176 0.267971 0.347435 0.064 Uiso 1 1 calc R U . . .
C55 C 0.42868(10) 0.31123(14) 0.39642(7) 0.0502(4) Uani 1 1 d . . . . .
H55A H 0.461670 0.301114 0.419829 0.060 Uiso 1 1 calc R U . . .
C56 C 0.36640(9) 0.34580(12) 0.40620(6) 0.0429(4) Uani 1 1 d . . . . .
C57 C 0.28240(11) 0.35877(15) 0.28874(6) 0.0521(5) Uani 1 1 d . . . . .
H57A H 0.241894 0.385446 0.301052 0.063 Uiso 1 1 calc R U . . .
C58 C 0.30877(15) 0.42502(19) 0.25617(8) 0.0736(7) Uani 1 1 d . . . . .
H58A H 0.348092 0.400121 0.243072 0.110 Uiso 1 1 calc R U . . .
H58B H 0.321123 0.480254 0.271767 0.110 Uiso 1 1 calc R U . . .
H58C H 0.274100 0.437400 0.232670 0.110 Uiso 1 1 calc R U . . .
C59 C 0.26104(19) 0.2732(2) 0.26522(11) 0.0934(10) Uani 1 1 d . . . . .
H59A H 0.299808 0.245565 0.252672 0.140 Uiso 1 1 calc R U . . .
H59B H 0.227126 0.286434 0.241367 0.140 Uiso 1 1 calc R U . . .
H59C H 0.242412 0.232377 0.286470 0.140 Uiso 1 1 calc R U . . .
C60 C 0.35283(10) 0.36438(16) 0.45420(7) 0.0535(5) Uani 1 1 d . . . . .
H60A H 0.304381 0.378973 0.455349 0.064 Uiso 1 1 calc R U . . .
C61 C 0.36728(16) 0.2819(2) 0.48294(9) 0.0849(9) Uani 1 1 d . . . . .
H61A H 0.341047 0.231705 0.470694 0.127 Uiso 1 1 calc R U . . .
H61B H 0.355126 0.293718 0.513274 0.127 Uiso 1 1 calc R U . . .
H61C H 0.414909 0.267500 0.483216 0.127 Uiso 1 1 calc R U . . .
C62 C 0.39285(15) 0.4434(2) 0.47265(9) 0.0791(8) Uani 1 1 d . . . . .
H62A H 0.440611 0.431345 0.471075 0.119 Uiso 1 1 calc R U . . .
H62B H 0.382936 0.453218 0.503601 0.119 Uiso 1 1 calc R U . . .
H62C H 0.380785 0.496441 0.455152 0.119 Uiso 1 1 calc R U . . .
C63 C 0.02517(8) 0.84969(12) 0.33000(6) 0.0398(4) Uani 1 1 d . . . . .
C64 C -0.03197(9) 0.81644(14) 0.34922(7) 0.0467(4) Uani 1 1 d . . . . .
C65 C -0.07504(10) 0.87596(16) 0.36798(7) 0.0567(5) Uani 1 1 d . . . . .
H65A H -0.114107 0.854404 0.380535 0.068 Uiso 1 1 calc R U . . .
C66 C -0.06184(11) 0.96545(17) 0.36859(8) 0.0613(6) Uani 1 1 d . . . . .
H66A H -0.091727 1.005260 0.381536 0.074 Uiso 1 1 calc R U . . .
C67 C -0.00539(11) 0.99771(15) 0.35047(8) 0.0574(5) Uani 1 1 d . . . . .
H67A H 0.003491 1.059673 0.351438 0.069 Uiso 1 1 calc R U . . .
C68 C 0.03911(9) 0.94073(13) 0.33067(6) 0.0450(4) Uani 1 1 d . . . . .
C69 C -0.04650(10) 0.71763(16) 0.35172(9) 0.0612(6) Uani 1 1 d . . . . .
H69A H -0.006854 0.685005 0.341577 0.073 Uiso 1 1 calc R U . . .
C70 C -0.10662(19) 0.6914(2) 0.32161(10) 0.0948(10) Uani 1 1 d . . . . .
H70A H -0.147117 0.716459 0.333112 0.142 Uiso 1 1 calc R U . . .
H70B H -0.110259 0.626506 0.320591 0.142 Uiso 1 1 calc R U . . .
H70C H -0.101343 0.714248 0.291674 0.142 Uiso 1 1 calc R U . . .
C71 C -0.05748(15) 0.6877(2) 0.39893(10) 0.0841(8) Uani 1 1 d . . . . .
H71A H -0.021968 0.711744 0.419233 0.126 Uiso 1 1 calc R U . . .
H71B H -0.056712 0.622653 0.400342 0.126 Uiso 1 1 calc R U . . .
H71C H -0.100820 0.709375 0.407531 0.126 Uiso 1 1 calc R U . . .
C72 C 0.10141(11) 0.97863(14) 0.31221(8) 0.0541(5) Uani 1 1 d . . . . .
H72A H 0.119132 0.933491 0.291728 0.065 Uiso 1 1 calc R U . . .
C73 C 0.15462(13) 0.9951(2) 0.34937(10) 0.0788(7) Uani 1 1 d . . . . .
H73A H 0.138124 1.038477 0.370222 0.118 Uiso 1 1 calc R U . . .
H73B H 0.195024 1.018155 0.336881 0.118 Uiso 1 1 calc R U . . .
H73C H 0.165008 0.939223 0.364959 0.118 Uiso 1 1 calc R U . . .
C74 C 0.08766(16) 1.0636(2) 0.28585(12) 0.0920(10) Uani 1 1 d . . . . .
H74A H 0.055104 1.051485 0.261031 0.138 Uiso 1 1 calc R U . . .
H74B H 0.129271 1.085200 0.274388 0.138 Uiso 1 1 calc R U . . .
H74C H 0.069765 1.108849 0.305161 0.138 Uiso 1 1 calc R U . . .
C80 C 0.12213(8) 0.76444(11) 0.41877(5) 0.0372(3) Uani 1 1 d . . . . .
H80A H 0.083479 0.800980 0.417211 0.045 Uiso 1 1 calc R U . . .
N81 N 0.14023(7) 0.74969(10) 0.46011(4) 0.0368(3) Uani 1 1 d D . . . .
C82 C 0.09313(13) 0.7788(3) 0.49152(8) 0.0497(9) Uani 0.820(11) 1 d DG U P A 1
C83 C 0.08259(15) 0.8684(3) 0.49959(12) 0.0709(14) Uani 0.820(11) 1 d DG U P A
1
C84 C 0.03733(18) 0.8941(4) 0.53009(12) 0.109(3) Uani 0.820(11) 1 d DG U P A 1
H84A H 0.030120 0.955388 0.535605 0.131 Uiso 0.820(11) 1 calc R U P A 1
C85 C 0.00261(17) 0.8302(5) 0.55252(8) 0.121(3) Uani 0.820(11) 1 d DG U P A 1
H85A H -0.028322 0.847778 0.573367 0.146 Uiso 0.820(11) 1 calc R U P A 1
C86 C 0.01315(14) 0.7406(5) 0.54445(8) 0.105(2) Uani 0.820(11) 1 d DG U P A 1
H86A H -0.010572 0.696894 0.559785 0.126 Uiso 0.820(11) 1 calc R U P A 1
C87 C 0.05841(13) 0.7149(3) 0.51396(8) 0.0654(11) Uani 0.820(11) 1 d DG U P A 1
C88 C 0.1153(3) 0.9400(3) 0.4738(3) 0.0997(19) Uani 0.820(11) 1 d D U P A 1
H88A H 0.120465 0.993736 0.491990 0.150 Uiso 0.820(11) 1 calc R U P A 1
H88B H 0.087444 0.953361 0.446766 0.150 Uiso 0.820(11) 1 calc R U P A 1
H88C H 0.159279 0.919624 0.465736 0.150 Uiso 0.820(11) 1 calc R U P A 1
C89 C 0.06511(19) 0.6188(4) 0.50314(17) 0.0803(15) Uani 0.820(11) 1 d D U P A 1
H89A H 0.031833 0.584626 0.518302 0.121 Uiso 0.820(11) 1 calc R U P A 1
H89B H 0.109959 0.598294 0.512964 0.121 Uiso 0.820(11) 1 calc R U P A 1
H89C H 0.057923 0.610371 0.471032 0.121 Uiso 0.820(11) 1 calc R U P A 1
C82' C 0.0926(7) 0.7573(7) 0.4935(4) 0.040(3) Uiso 0.180(11) 1 d DG . P A 2
C83' C 0.0767(7) 0.8414(6) 0.5086(5) 0.059(4) Uiso 0.180(11) 1 d DG . P A 2
C84' C 0.0280(6) 0.8513(6) 0.5390(4) 0.050(4) Uiso 0.180(11) 1 d DG . P A 2
H84B H 0.017119 0.908751 0.549292 0.060 Uiso 0.180(11) 1 calc R U P A 2
C85' C -0.0048(5) 0.7771(7) 0.5542(4) 0.063(4) Uiso 0.180(11) 1 d DG . P A 2
H85B H -0.038005 0.783816 0.574969 0.076 Uiso 0.180(11) 1 calc R U P A 2
C86' C 0.0112(6) 0.6930(6) 0.5391(4) 0.060(4) Uiso 0.180(11) 1 d DG . P A 2
H86B H -0.011219 0.642246 0.549558 0.072 Uiso 0.180(11) 1 calc R U P A 2
C87' C 0.0598(6) 0.6831(5) 0.5088(4) 0.026(3) Uiso 0.180(11) 1 d DG . P A 2
C88' C 0.1077(11) 0.9240(12) 0.4915(6) 0.064(5) Uiso 0.180(11) 1 d D . P A 2
H88D H 0.088496 0.976082 0.505378 0.095 Uiso 0.180(11) 1 calc R U P A 2
H88E H 0.098987 0.927289 0.459295 0.095 Uiso 0.180(11) 1 calc R U P A 2
H88F H 0.155997 0.922566 0.498732 0.095 Uiso 0.180(11) 1 calc R U P A 2
C89' C 0.0750(9) 0.5932(9) 0.4900(5) 0.048(4) Uiso 0.180(11) 1 d D . P A 2
H89D H 0.084018 0.550894 0.514238 0.072 Uiso 0.180(11) 1 calc R U P A 2
H89E H 0.114259 0.597610 0.472389 0.072 Uiso 0.180(11) 1 calc R U P A 2
H89F H 0.036662 0.572712 0.470991 0.072 Uiso 0.180(11) 1 calc R U P A 2
C90 C 0.34650(8) 0.58502(11) 0.35262(5) 0.0365(3) Uani 1 1 d . . . . .
H90A H 0.373576 0.535081 0.346916 0.044 Uiso 1 1 calc R U . . .
N91 N 0.37670(7) 0.65833(9) 0.34292(4) 0.0334(3) Uani 1 1 d . . . . .
C92 C 0.44303(8) 0.65010(11) 0.32660(6) 0.0393(4) Uani 1 1 d . . . . .
C93 C 0.49692(9) 0.62286(13) 0.35498(8) 0.0491(4) Uani 1 1 d . . . . .
C94 C 0.56014(10) 0.62125(15) 0.33785(10) 0.0661(6) Uani 1 1 d . . . . .
H94A H 0.597810 0.604552 0.356637 0.079 Uiso 1 1 calc R U . . .
C95 C 0.56885(12) 0.64333(17) 0.29444(11) 0.0735(8) Uani 1 1 d . . . . .
H95A H 0.612278 0.643124 0.283674 0.088 Uiso 1 1 calc R U . . .
C96 C 0.51495(13) 0.66554(14) 0.26688(9) 0.0637(6) Uani 1 1 d . . . . .
H96A H 0.521271 0.678819 0.236702 0.076 Uiso 1 1 calc R U . . .
C97 C 0.45075(10) 0.66921(12) 0.28198(7) 0.0478(4) Uani 1 1 d . . . . .
C98 C 0.48954(12) 0.59231(17) 0.40161(8) 0.0636(6) Uani 1 1 d . . . . .
H98A H 0.450427 0.620810 0.413274 0.095 Uiso 1 1 calc R U . . .
H98B H 0.529586 0.608462 0.420107 0.095 Uiso 1 1 calc R U . . .
H98C H 0.483790 0.527687 0.401954 0.095 Uiso 1 1 calc R U . . .
C99 C 0.39201(12) 0.68923(14) 0.25061(6) 0.0551(5) Uani 1 1 d . . . . .
H99A H 0.362113 0.637737 0.248685 0.083 Uiso 1 1 calc R U . . .
H99B H 0.407441 0.702341 0.221199 0.083 Uiso 1 1 calc R U . . .
H99C H 0.367994 0.740734 0.261409 0.083 Uiso 1 1 calc R U . . .
O100 O 0.22196(18) 0.1747(3) 0.57524(11) 0.0673(9) Uani 0.701(9) 1 d D U P B 1
C101 C 0.2804(2) 0.1511(4) 0.5999(2) 0.0902(17) Uani 0.701(9) 1 d D U P B 1
H10D H 0.319584 0.172397 0.584659 0.108 Uiso 0.701(9) 1 calc R U P B 1
H10E H 0.283328 0.085620 0.602223 0.108 Uiso 0.701(9) 1 calc R U P B 1
C102 C 0.2816(3) 0.1892(7) 0.64392(15) 0.130(3) Uani 0.701(9) 1 d D U P B 1
H10L H 0.322942 0.171951 0.660701 0.195 Uiso 0.701(9) 1 calc R U P B 1
H10M H 0.279397 0.254099 0.641659 0.195 Uiso 0.701(9) 1 calc R U P B 1
H10N H 0.243192 0.167442 0.659199 0.195 Uiso 0.701(9) 1 calc R U P B 1
C103 C 0.2174(5) 0.1364(8) 0.5342(2) 0.108(3) Uani 0.701(9) 1 d D U P B 1
H10F H 0.215425 0.070975 0.537155 0.129 Uiso 0.701(9) 1 calc R U P B 1
H10G H 0.257285 0.151664 0.518109 0.129 Uiso 0.701(9) 1 calc R U P B 1
C104 C 0.1561(6) 0.1694(7) 0.5092(3) 0.137(4) Uani 0.701(9) 1 d D U P B 1
H10O H 0.152511 0.142160 0.479649 0.206 Uiso 0.701(9) 1 calc R U P B 1
H10P H 0.116819 0.153639 0.525161 0.206 Uiso 0.701(9) 1 calc R U P B 1
H10Q H 0.158562 0.234101 0.506169 0.206 Uiso 0.701(9) 1 calc R U P B 1
O105 O 0.2141(7) 0.1451(10) 0.5704(4) 0.111(5) Uiso 0.299(9) 1 d D U P B 2
C106 C 0.2791(7) 0.1157(12) 0.5856(4) 0.103(5) Uiso 0.299(9) 1 d D U P B 2
H10H H 0.313649 0.158420 0.577275 0.124 Uiso 0.299(9) 1 calc R U P B 2
H10I H 0.289034 0.056704 0.573128 0.124 Uiso 0.299(9) 1 calc R U P B 2
C107 C 0.2760(6) 0.1109(10) 0.6350(4) 0.094(4) Uiso 0.299(9) 1 d D U P B 2
H10R H 0.319192 0.091020 0.648351 0.142 Uiso 0.299(9) 1 calc R U P B 2
H10S H 0.265621 0.169849 0.646479 0.142 Uiso 0.299(9) 1 calc R U P B 2
H10T H 0.241180 0.068852 0.642361 0.142 Uiso 0.299(9) 1 calc R U P B 2
C108 C 0.2082(9) 0.1504(17) 0.5248(5) 0.074(4) Uiso 0.299(9) 1 d D U P B 2
H10J H 0.217724 0.091574 0.512042 0.089 Uiso 0.299(9) 1 calc R U P B 2
H10K H 0.241641 0.192998 0.514678 0.089 Uiso 0.299(9) 1 calc R U P B 2
C109 C 0.1411(6) 0.1793(12) 0.5086(4) 0.059(3) Uiso 0.299(9) 1 d D U P B 2
H10U H 0.138717 0.182417 0.476114 0.088 Uiso 0.299(9) 1 calc R U P B 2
H10V H 0.108001 0.136736 0.518071 0.088 Uiso 0.299(9) 1 calc R U P B 2
H10W H 0.131903 0.238098 0.520705 0.088 Uiso 0.299(9) 1 calc R U P B 2
O110 O 0.5045(5) 0.0017(6) 0.5057(2) 0.043(2) Uiso 0.234(10) 1 d D U P C -1
C111 C 0.4779(6) -0.0222(7) 0.5431(3) 0.054(3) Uiso 0.234(10) 1 d D U P C -1
H11A H 0.431242 -0.041808 0.536553 0.064 Uiso 0.234(10) 1 calc R U P C -1
H11B H 0.477558 0.029098 0.563547 0.064 Uiso 0.234(10) 1 calc R U P C -1
C112 C 0.5170(7) -0.0948(7) 0.5640(3) 0.045(3) Uiso 0.234(10) 1 d D U P C -1
H11C H 0.497342 -0.112401 0.591527 0.067 Uiso 0.234(10) 1 calc R U P C -1
H11D H 0.516842 -0.145700 0.543756 0.067 Uiso 0.234(10) 1 calc R U P C -1
H11E H 0.563050 -0.074959 0.570687 0.067 Uiso 0.234(10) 1 calc R U P C -1
C113 C 0.4679(6) 0.0538(6) 0.4764(3) 0.048(3) Uiso 0.234(10) 1 d D U P C -1
H11F H 0.453415 0.108123 0.491573 0.057 Uiso 0.234(10) 1 calc R U P C -1
H11J H 0.427471 0.021204 0.465068 0.057 Uiso 0.234(10) 1 calc R U P C -1
C114 C 0.5073(15) 0.078(2) 0.4402(7) 0.131(10) Uiso 0.234(10) 1 d D U P C -1
H11G H 0.480744 0.115009 0.419176 0.196 Uiso 0.234(10) 1 calc R U P C -1
H11H H 0.546960 0.110379 0.451513 0.196 Uiso 0.234(10) 1 calc R U P C -1
H11I H 0.521072 0.023652 0.425066 0.196 Uiso 0.234(10) 1 calc R U P C -1
O115 O 0.4767(8) -0.0067(6) 0.5085(3) 0.092(3) Uiso 0.266(10) 1 d D U P C -2
C116 C 0.4606(8) -0.0198(8) 0.5507(4) 0.080(4) Uiso 0.266(10) 1 d D U P C -2
H11K H 0.411514 -0.024545 0.551653 0.096 Uiso 0.266(10) 1 calc R U P C -2
H11O H 0.475874 0.031382 0.569235 0.096 Uiso 0.266(10) 1 calc R U P C -2
C117 C 0.4919(9) -0.1004(9) 0.5678(4) 0.071(4) Uiso 0.266(10) 1 d D U P C -2
H11L H 0.480162 -0.109834 0.598405 0.107 Uiso 0.266(10) 1 calc R U P C -2
H11M H 0.476248 -0.150939 0.549472 0.107 Uiso 0.266(10) 1 calc R U P C -2
H11N H 0.540454 -0.095145 0.567013 0.107 Uiso 0.266(10) 1 calc R U P C -2
C118 C 0.4445(7) 0.0610(6) 0.4877(4) 0.065(3) Uiso 0.266(10) 1 d D U P C -2
H11S H 0.446140 0.113768 0.507230 0.078 Uiso 0.266(10) 1 calc R U P C -2
H11T H 0.397080 0.044777 0.481216 0.078 Uiso 0.266(10) 1 calc R U P C -2
C119 C 0.4743(13) 0.0819(15) 0.4471(6) 0.135(9) Uiso 0.266(10) 1 d D U P C -2
H11P H 0.450136 0.131455 0.432381 0.203 Uiso 0.266(10) 1 calc R U P C -2
H11Q H 0.521062 0.098810 0.453517 0.203 Uiso 0.266(10) 1 calc R U P C -2
H11R H 0.472072 0.029916 0.427540 0.203 Uiso 0.266(10) 1 calc R U P C -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 N3 2.0561(14) . ?
Mg1 N1 2.0674(13) . ?
Mg1 N81 2.1185(15) . ?
Mg1 C80 2.8616(18) . ?
Mg1 Mg3 3.5355(7) . ?
Mg2 N6 2.0497(13) . ?
Mg2 N8 2.0749(14) . ?
Mg2 N91 2.1428(14) . ?
Mg2 Mg4 3.5509(7) . ?
Mg3 N43 2.0517(14) . ?
Mg3 N41 2.0637(15) . ?
Mg3 C90 2.1830(17) . ?
Mg3 Mg4 3.6198(7) . ?
Mg4 N46 2.0488(15) . ?
Mg4 N48 2.0546(14) . ?
Mg4 C80 2.1778(17) . ?
N1 C1 1.334(2) . ?
N1 C11 1.436(2) . ?
C1 C2 1.401(2) . ?
C1 C4 1.515(2) . ?
C2 C3 1.414(2) . ?
C3 N3 1.325(2) . ?
C3 C5 1.513(2) . ?
N3 N6 1.4416(18) . ?
N6 C6 1.315(2) . ?
C6 C7 1.407(3) . ?
C6 C9 1.518(2) . ?
C7 C8 1.401(2) . ?
C8 N8 1.336(2) . ?
C8 C10 1.514(2) . ?
N8 C23 1.444(2) . ?
C11 C16 1.405(3) . ?
C11 C12 1.407(3) . ?
C12 C13 1.399(3) . ?
C12 C17 1.512(3) . ?
C13 C14 1.373(4) . ?
C14 C15 1.373(4) . ?
C15 C16 1.404(3) . ?
C16 C20 1.516(3) . ?
C17 C19 1.505(4) . ?
C17 C18 1.521(3) . ?
C20 C22 1.520(4) . ?
C20 C21 1.534(4) . ?
C23 C28 1.406(3) . ?
C23 C24 1.410(3) . ?
C24 C25 1.399(3) . ?
C24 C29 1.519(3) . ?
C25 C26 1.379(3) . ?
C26 C27 1.368(3) . ?
C27 C28 1.395(3) . ?
C28 C32 1.511(3) . ?
C29 C31 1.509(3) . ?
C29 C30 1.527(3) . ?
C32 C33 1.527(3) . ?
C32 C34 1.533(3) . ?
N41 C41 1.329(2) . ?
N41 C51 1.432(2) . ?
C41 C42 1.401(3) . ?
C41 C44 1.516(3) . ?
C42 C43 1.414(3) . ?
C43 N43 1.322(2) . ?
C43 C45 1.511(2) . ?
N43 N46 1.4347(19) . ?
N46 C46 1.320(2) . ?
C46 C47 1.420(3) . ?
C46 C49 1.510(3) . ?
C47 C48 1.387(3) . ?
C48 N48 1.342(2) . ?
C48 C50 1.519(2) . ?
N48 C63 1.440(2) . ?
C51 C56 1.397(3) . ?
C51 C52 1.412(3) . ?
C52 C53 1.392(3) . ?
C52 C57 1.516(3) . ?
C53 C54 1.382(3) . ?
C54 C55 1.378(3) . ?
C55 C56 1.403(3) . ?
C56 C60 1.519(3) . ?
C57 C59 1.520(4) . ?
C57 C58 1.520(3) . ?
C60 C62 1.521(4) . ?
C60 C61 1.533(3) . ?
C63 C68 1.399(3) . ?
C63 C64 1.410(3) . ?
C64 C65 1.391(3) . ?
C64 C69 1.519(3) . ?
C65 C66 1.373(4) . ?
C66 C67 1.378(3) . ?
C67 C68 1.400(3) . ?
C68 C72 1.513(3) . ?
C69 C70 1.517(4) . ?
C69 C71 1.526(4) . ?
C72 C73 1.520(4) . ?
C72 C74 1.523(3) . ?
C80 N81 1.298(2) . ?
N81 C82' 1.440(7) . ?
N81 C82 1.4499(19) . ?
C82 C83 1.3900 . ?
C82 C87 1.3900 . ?
C83 C84 1.3900 . ?
C83 C88 1.506(6) . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 C89 1.491(6) . ?
C82' C83' 1.3900 . ?
C82' C87' 1.3900 . ?
C83' C84' 1.3900 . ?
C83' C88' 1.498(14) . ?
C84' C85' 1.3900 . ?
C85' C86' 1.3900 . ?
C86' C87' 1.3900 . ?
C87' C89' 1.507(11) . ?
C90 N91 1.302(2) . ?
N91 C92 1.455(2) . ?
C92 C97 1.397(3) . ?
C92 C93 1.398(3) . ?
C93 C94 1.401(3) . ?
C93 C98 1.499(3) . ?
C94 C95 1.375(4) . ?
C95 C96 1.364(4) . ?
C96 C97 1.396(3) . ?
C97 C99 1.496(3) . ?
O100 C103 1.364(7) . ?
O100 C101 1.396(5) . ?
C101 C102 1.446(7) . ?
C103 C104 1.490(9) . ?
O105 C108 1.377(13) . ?
O105 C106 1.426(12) . ?
C106 C107 1.499(13) . ?
C108 C109 1.470(13) . ?
O110 C111 1.329(12) . ?
O110 C113 1.362(10) . ?
C111 C112 1.466(11) . ?
C113 C114 1.439(16) . ?
O115 C118 1.341(11) . ?
O115 C116 1.349(11) . ?
C116 C117 1.448(14) . ?
C118 C119 1.435(14) . ?

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 Mg1 N1 90.30(6) . . ?
N3 Mg1 N81 121.96(6) . . ?
N1 Mg1 N81 119.88(6) . . ?
N3 Mg1 C80 110.42(5) . . ?
N1 Mg1 C80 144.85(5) . . ?
N81 Mg1 C80 24.96(5) . . ?
N3 Mg1 Mg3 92.86(4) . . ?
N1 Mg1 Mg3 120.21(5) . . ?
N81 Mg1 Mg3 108.18(4) . . ?
C80 Mg1 Mg3 87.84(4) . . ?
N6 Mg2 N8 90.54(6) . . ?
N6 Mg2 N91 118.04(6) . . ?
N8 Mg2 N91 125.48(6) . . ?
N6 Mg2 Mg4 90.12(4) . . ?
N8 Mg2 Mg4 115.59(4) . . ?
N91 Mg2 Mg4 110.02(4) . . ?
N43 Mg3 N41 89.62(6) . . ?
N43 Mg3 C90 129.12(6) . . ?
N41 Mg3 C90 104.77(6) . . ?
N43 Mg3 Mg1 105.59(4) . . ?
N41 Mg3 Mg1 129.32(4) . . ?
C90 Mg3 Mg1 101.87(5) . . ?
N43 Mg3 Mg4 56.37(4) . . ?
N41 Mg3 Mg4 145.79(4) . . ?
C90 Mg3 Mg4 100.56(5) . . ?
Mg1 Mg3 Mg4 65.301(14) . . ?
N46 Mg4 N48 90.02(6) . . ?
N46 Mg4 C80 121.51(6) . . ?
N48 Mg4 C80 103.10(6) . . ?
N46 Mg4 Mg2 108.52(4) . . ?
N48 Mg4 Mg2 131.08(5) . . ?
C80 Mg4 Mg2 104.27(5) . . ?
N46 Mg4 Mg3 56.77(4) . . ?
N48 Mg4 Mg3 146.68(5) . . ?
C80 Mg4 Mg3 97.59(5) . . ?
Mg2 Mg4 Mg3 66.159(14) . . ?
C1 N1 C11 119.48(13) . . ?
C1 N1 Mg1 121.56(11) . . ?
C11 N1 Mg1 118.75(10) . . ?
N1 C1 C2 123.92(15) . . ?
N1 C1 C4 120.42(15) . . ?
C2 C1 C4 115.66(15) . . ?
C1 C2 C3 128.86(15) . . ?
N3 C3 C2 122.97(15) . . ?
N3 C3 C5 120.15(15) . . ?
C2 C3 C5 116.82(15) . . ?
C3 N3 N6 114.41(13) . . ?
C3 N3 Mg1 123.29(11) . . ?
N6 N3 Mg1 121.74(10) . . ?
C6 N6 N3 115.68(12) . . ?
C6 N6 Mg2 125.14(11) . . ?
N3 N6 Mg2 118.93(10) . . ?
N6 C6 C7 123.11(14) . . ?
N6 C6 C9 120.13(16) . . ?
C7 C6 C9 116.75(16) . . ?
C8 C7 C6 129.00(16) . . ?
N8 C8 C7 124.53(15) . . ?
N8 C8 C10 119.79(15) . . ?
C7 C8 C10 115.68(15) . . ?
C8 N8 C23 117.36(14) . . ?
C8 N8 Mg2 122.31(11) . . ?
C23 N8 Mg2 120.23(10) . . ?
C16 C11 C12 121.01(17) . . ?
C16 C11 N1 120.72(17) . . ?
C12 C11 N1 118.13(17) . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 C17 120.5(2) . . ?
C11 C12 C17 121.27(17) . . ?
C14 C13 C12 121.3(2) . . ?
C13 C14 C15 120.07(19) . . ?
C14 C15 C16 121.4(2) . . ?
C15 C16 C11 117.9(2) . . ?
C15 C16 C20 119.1(2) . . ?
C11 C16 C20 122.96(17) . . ?
C19 C17 C12 112.7(2) . . ?
C19 C17 C18 109.5(2) . . ?
C12 C17 C18 113.7(2) . . ?
C16 C20 C22 113.1(2) . . ?
C16 C20 C21 110.0(2) . . ?
C22 C20 C21 109.9(2) . . ?
C28 C23 C24 120.52(15) . . ?
C28 C23 N8 120.01(15) . . ?
C24 C23 N8 119.40(15) . . ?
C25 C24 C23 117.89(18) . . ?
C25 C24 C29 120.25(18) . . ?
C23 C24 C29 121.85(15) . . ?
C26 C25 C24 121.6(2) . . ?
C27 C26 C25 119.74(17) . . ?
C26 C27 C28 121.5(2) . . ?
C27 C28 C23 118.51(18) . . ?
C27 C28 C32 119.13(17) . . ?
C23 C28 C32 122.36(15) . . ?
C31 C29 C24 112.15(17) . . ?
C31 C29 C30 109.7(2) . . ?
C24 C29 C30 112.25(18) . . ?
C28 C32 C33 112.40(18) . . ?
C28 C32 C34 110.81(19) . . ?
C33 C32 C34 110.52(18) . . ?
C41 N41 C51 119.48(14) . . ?
C41 N41 Mg3 120.49(11) . . ?
C51 N41 Mg3 119.85(10) . . ?
N41 C41 C42 123.35(16) . . ?
N41 C41 C44 119.90(16) . . ?
C42 C41 C44 116.73(16) . . ?
C41 C42 C43 128.26(16) . . ?
N43 C43 C42 122.99(15) . . ?
N43 C43 C45 120.68(16) . . ?
C42 C43 C45 116.32(16) . . ?
C43 N43 N46 117.31(13) . . ?
C43 N43 Mg3 119.03(11) . . ?
N46 N43 Mg3 119.58(10) . . ?
C46 N46 N43 117.69(14) . . ?
C46 N46 Mg4 119.86(12) . . ?
N43 N46 Mg4 118.78(10) . . ?
N46 C46 C47 121.94(16) . . ?
N46 C46 C49 121.21(16) . . ?
C47 C46 C49 116.85(15) . . ?
C48 C47 C46 128.91(16) . . ?
N48 C48 C47 123.91(16) . . ?
N48 C48 C50 119.28(16) . . ?
C47 C48 C50 116.82(16) . . ?
C48 N48 C63 118.66(14) . . ?
C48 N48 Mg4 119.25(11) . . ?
C63 N48 Mg4 121.82(11) . . ?
C56 C51 C52 120.37(16) . . ?
C56 C51 N41 121.36(15) . . ?
C52 C51 N41 118.09(15) . . ?
C53 C52 C51 118.75(18) . . ?
C53 C52 C57 119.71(17) . . ?
C51 C52 C57 121.52(16) . . ?
C54 C53 C52 121.30(18) . . ?
C55 C54 C53 119.63(17) . . ?
C54 C55 C56 121.21(19) . . ?
C51 C56 C55 118.72(18) . . ?
C51 C56 C60 122.19(16) . . ?
C55 C56 C60 119.09(18) . . ?
C52 C57 C59 111.6(2) . . ?
C52 C57 C58 111.50(19) . . ?
C59 C57 C58 110.7(2) . . ?
C56 C60 C62 111.79(19) . . ?
C56 C60 C61 110.7(2) . . ?
C62 C60 C61 110.5(2) . . ?
C68 C63 C64 120.61(17) . . ?
C68 C63 N48 121.23(16) . . ?
C64 C63 N48 117.99(16) . . ?
C65 C64 C63 118.84(19) . . ?
C65 C64 C69 118.97(18) . . ?
C63 C64 C69 122.14(17) . . ?
C66 C65 C64 120.9(2) . . ?
C65 C66 C67 120.22(19) . . ?
C66 C67 C68 121.1(2) . . ?
C63 C68 C67 118.29(19) . . ?
C63 C68 C72 122.25(17) . . ?
C67 C68 C72 119.43(19) . . ?
C70 C69 C64 111.9(2) . . ?
C70 C69 C71 109.1(2) . . ?
C64 C69 C71 112.1(2) . . ?
C68 C72 C73 110.3(2) . . ?
C68 C72 C74 112.53(19) . . ?
C73 C72 C74 110.2(2) . . ?
N81 C80 Mg4 142.16(13) . . ?
N81 C80 Mg1 43.53(8) . . ?
Mg4 C80 Mg1 99.12(6) . . ?
C80 N81 C82' 120.3(7) . . ?
C80 N81 C82 115.11(17) . . ?
C80 N81 Mg1 111.51(11) . . ?
C82' N81 Mg1 127.1(6) . . ?
C82 N81 Mg1 133.33(15) . . ?
C83 C82 C87 120.0 . . ?
C83 C82 N81 121.42(17) . . ?
C87 C82 N81 118.58(17) . . ?
C82 C83 C84 120.0 . . ?
C82 C83 C88 121.9(2) . . ?
C84 C83 C88 118.0(2) . . ?
C85 C84 C83 120.0 . . ?
C84 C85 C86 120.0 . . ?
C85 C86 C87 120.0 . . ?
C86 C87 C82 120.0 . . ?
C86 C87 C89 119.2(2) . . ?
C82 C87 C89 120.7(2) . . ?
C83' C82' C87' 120.0 . . ?
C83' C82' N81 118.7(6) . . ?
C87' C82' N81 121.2(6) . . ?
C82' C83' C84' 120.0 . . ?
C82' C83' C88' 122.2(10) . . ?
C84' C83' C88' 117.7(10) . . ?
C85' C84' C83' 120.0 . . ?
C84' C85' C86' 120.0 . . ?
C85' C86' C87' 120.0 . . ?
C86' C87' C82' 120.0 . . ?
C86' C87' C89' 120.9(8) . . ?
C82' C87' C89' 119.0(8) . . ?
N91 C90 Mg3 139.01(12) . . ?
C90 N91 C92 116.99(14) . . ?
C90 N91 Mg2 115.81(11) . . ?
C92 N91 Mg2 127.19(11) . . ?
C97 C92 C93 121.55(17) . . ?
C97 C92 N91 118.04(17) . . ?
C93 C92 N91 120.40(17) . . ?
C92 C93 C94 117.5(2) . . ?
C92 C93 C98 123.21(18) . . ?
C94 C93 C98 119.2(2) . . ?
C95 C94 C93 121.4(2) . . ?
C96 C95 C94 119.8(2) . . ?
C95 C96 C97 121.5(2) . . ?
C96 C97 C92 118.0(2) . . ?
C96 C97 C99 120.5(2) . . ?
C92 C97 C99 121.44(17) . . ?
C103 O100 C101 112.5(5) . . ?
O100 C101 C102 110.7(4) . . ?
O100 C103 C104 109.0(7) . . ?
C108 O105 C106 111.1(12) . . ?
O105 C106 C107 103.9(10) . . ?
O105 C108 C109 111.7(12) . . ?
C111 O110 C113 118.6(10) . . ?
O110 C111 C112 109.6(11) . . ?
O110 C113 C114 109.8(12) . . ?
C118 O115 C116 114.6(10) . . ?
O115 C116 C117 109.5(11) . . ?
O115 C118 C119 110.7(12) . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.038



#===END


####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 2328581'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H40 Al N3 O, 0.5(C5 H12)'
_chemical_formula_sum            'C35.50 H46 Al N3 O'
_chemical_formula_weight         557.73

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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.9825(6)
_cell_length_b                   12.3081(4)
_cell_length_c                   14.6715(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.560(3)
_cell_angle_gamma                90
_cell_volume                     3231.97(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2882
_cell_measurement_theta_min      4.3590
_cell_measurement_theta_max      72.7150

_exptl_crystal_description       'platy shards'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             1204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    0.775
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            10619
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.360
_diffrn_reflns_theta_max         73.497
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6212
_reflns_number_gt                4201
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6212
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.21604(3) 0.41038(5) 0.38654(4) 0.03418(15) Uani 1 1 d . . . . .
N1 N 0.14257(10) 0.30757(14) 0.34544(11) 0.0363(4) Uani 1 1 d . . . . .
C1 C 0.14012(12) 0.26081(18) 0.26318(14) 0.0387(5) Uani 1 1 d . . . . .
C2 C 0.19449(13) 0.27791(19) 0.20271(14) 0.0423(5) Uani 1 1 d . . . . .
H2A H 0.183096 0.252332 0.141868 0.051 Uiso 1 1 calc R U . . .
C3 C 0.26376(13) 0.32854(19) 0.22208(14) 0.0414(5) Uani 1 1 d . . . . .
N3 N 0.28280(10) 0.38522(15) 0.29861(12) 0.0386(4) Uani 1 1 d . . . . .
C4 C 0.07856(14) 0.1811(2) 0.23387(16) 0.0478(5) Uani 1 1 d . . . . .
H4A H 0.089218 0.111319 0.264537 0.072 Uiso 1 1 calc R U . . .
H4B H 0.075697 0.170876 0.167382 0.072 Uiso 1 1 calc R U . . .
H4C H 0.030816 0.209427 0.250677 0.072 Uiso 1 1 calc R U . . .
C5 C 0.32010(15) 0.3150(2) 0.15328(17) 0.0566(6) Uani 1 1 d . . . . .
H5A H 0.330871 0.386018 0.127297 0.085 Uiso 1 1 calc R U . . .
H5B H 0.299837 0.266292 0.104206 0.085 Uiso 1 1 calc R U . . .
H5C H 0.366234 0.284029 0.183615 0.085 Uiso 1 1 calc R U . . .
C6 C 0.09548(12) 0.26343(17) 0.41123(14) 0.0376(4) Uani 1 1 d . . . . .
C7 C 0.11688(13) 0.16638(18) 0.45581(15) 0.0420(5) Uani 1 1 d . . . . .
C8 C 0.07131(14) 0.12290(19) 0.51785(15) 0.0461(5) Uani 1 1 d . . . . .
H8A H 0.085503 0.056499 0.547641 0.055 Uiso 1 1 calc R U . . .
C9 C 0.00596(14) 0.1731(2) 0.53765(15) 0.0467(5) Uani 1 1 d . . . . .
C10 C -0.01257(13) 0.2713(2) 0.49509(15) 0.0450(5) Uani 1 1 d . . . . .
H10A H -0.056314 0.308065 0.509714 0.054 Uiso 1 1 calc R U . . .
C11 C 0.03069(13) 0.31801(19) 0.43160(14) 0.0401(5) Uani 1 1 d . . . . .
C12 C 0.18828(14) 0.1098(2) 0.43880(18) 0.0514(6) Uani 1 1 d . . . . .
H12A H 0.185694 0.086441 0.374704 0.077 Uiso 1 1 calc R U . . .
H12B H 0.195305 0.046153 0.478890 0.077 Uiso 1 1 calc R U . . .
H12C H 0.230395 0.159759 0.451715 0.077 Uiso 1 1 calc R U . . .
C13 C -0.04253(18) 0.1245(2) 0.60569(18) 0.0601(7) Uani 1 1 d . . . . .
H13A H -0.048879 0.177310 0.654298 0.090 Uiso 1 1 calc R U . . .
H13B H -0.018654 0.058750 0.632475 0.090 Uiso 1 1 calc R U . . .
H13C H -0.091504 0.105821 0.574420 0.090 Uiso 1 1 calc R U . . .
C14 C 0.00713(14) 0.4242(2) 0.38766(16) 0.0470(5) Uani 1 1 d . . . . .
H14A H 0.045882 0.478914 0.403276 0.071 Uiso 1 1 calc R U . . .
H14B H -0.039858 0.447980 0.409964 0.071 Uiso 1 1 calc R U . . .
H14C H -0.000009 0.415105 0.321025 0.071 Uiso 1 1 calc R U . . .
C15 C 0.35944(13) 0.4235(2) 0.31713(15) 0.0433(5) Uani 1 1 d . . . . .
C16 C 0.38190(14) 0.5224(2) 0.28264(17) 0.0503(6) Uani 1 1 d . . . . .
C17 C 0.45598(18) 0.5554(3) 0.3065(2) 0.0676(8) Uani 1 1 d . . . . .
H17A H 0.472080 0.623155 0.284387 0.081 Uiso 1 1 calc R U . . .
C18 C 0.50606(18) 0.4932(4) 0.3607(2) 0.0801(10) Uani 1 1 d . . . . .
C19 C 0.48227(17) 0.3950(3) 0.3933(2) 0.0788(10) Uani 1 1 d . . . . .
H19A H 0.516374 0.351473 0.431006 0.095 Uiso 1 1 calc R U . . .
C20 C 0.40898(15) 0.3583(3) 0.37192(18) 0.0566(6) Uani 1 1 d . . . . .
C21 C 0.33231(17) 0.5920(2) 0.2182(2) 0.0636(7) Uani 1 1 d . . . . .
H21A H 0.353013 0.595961 0.158964 0.095 Uiso 1 1 calc R U . . .
H21B H 0.329385 0.665183 0.243879 0.095 Uiso 1 1 calc R U . . .
H21C H 0.282169 0.560073 0.209902 0.095 Uiso 1 1 calc R U . . .
C22 C 0.5864(2) 0.5305(5) 0.3827(3) 0.127(2) Uani 1 1 d . . . . .
H22A H 0.617975 0.496578 0.339956 0.190 Uiso 1 1 calc R U . . .
H22B H 0.603980 0.509265 0.445500 0.190 Uiso 1 1 calc R U . . .
H22C H 0.588909 0.609705 0.376927 0.190 Uiso 1 1 calc R U . . .
C23 C 0.38600(17) 0.2498(3) 0.4068(2) 0.0732(9) Uani 1 1 d . . . . .
H23A H 0.351491 0.260593 0.453784 0.110 Uiso 1 1 calc R U . . .
H23B H 0.430334 0.210592 0.433356 0.110 Uiso 1 1 calc R U . . .
H23C H 0.361174 0.207536 0.356054 0.110 Uiso 1 1 calc R U . . .
O31 O 0.24103(9) 0.37815(13) 0.50285(10) 0.0418(3) Uani 1 1 d . . . . .
C32 C 0.21904(13) 0.46403(19) 0.55220(14) 0.0426(5) Uani 1 1 d . . . . .
H32A H 0.219361 0.459321 0.616869 0.051 Uiso 1 1 calc R U . . .
C33 C 0.19702(13) 0.55500(18) 0.50792(14) 0.0404(5) Uani 1 1 d . . . . .
H33A H 0.182269 0.617527 0.539594 0.048 Uiso 1 1 calc R U . . .
N34 N 0.19676(10) 0.55363(14) 0.41123(11) 0.0372(4) Uani 1 1 d . . . . .
C35 C 0.19966(13) 0.65274(18) 0.36403(14) 0.0396(5) Uani 1 1 d . . . . .
C36 C 0.15966(13) 0.66437(19) 0.27595(14) 0.0421(5) Uani 1 1 d . . . . .
C37 C 0.16207(16) 0.7615(2) 0.22907(17) 0.0533(6) Uani 1 1 d . . . . .
H37A H 0.134985 0.768292 0.170458 0.064 Uiso 1 1 calc R U . . .
C38 C 0.2030(2) 0.8489(2) 0.2656(2) 0.0669(8) Uani 1 1 d . . . . .
H38A H 0.203145 0.915855 0.233413 0.080 Uiso 1 1 calc R U . . .
C39 C 0.2434(2) 0.8371(2) 0.3490(2) 0.0682(8) Uani 1 1 d . . . . .
H39A H 0.271757 0.897100 0.373930 0.082 Uiso 1 1 calc R U . . .
C40 C 0.24451(17) 0.7402(2) 0.39877(17) 0.0562(6) Uani 1 1 d . . . . .
C41 C 0.11663(15) 0.5709(2) 0.23152(16) 0.0512(6) Uani 1 1 d . . . . .
H41A H 0.151472 0.514056 0.216116 0.077 Uiso 1 1 calc R U . . .
H41B H 0.087532 0.596006 0.175547 0.077 Uiso 1 1 calc R U . . .
H41C H 0.082772 0.541537 0.273857 0.077 Uiso 1 1 calc R U . . .
C42 C 0.2997(2) 0.7291(3) 0.4831(2) 0.0850(11) Uani 1 1 d . . . . .
H42A H 0.273509 0.738371 0.538153 0.127 Uiso 1 1 calc R U . . .
H42B H 0.338507 0.784844 0.481913 0.127 Uiso 1 1 calc R U . . .
H42C H 0.322760 0.656934 0.483830 0.127 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O31 1.7671(15) . ?
Al1 N34 1.8397(19) . ?
Al1 N3 1.8712(19) . ?
Al1 N1 1.8858(18) . ?
N1 C1 1.334(3) . ?
N1 C6 1.450(3) . ?
C1 C2 1.398(3) . ?
C1 C4 1.510(3) . ?
C2 C3 1.397(3) . ?
C3 N3 1.338(3) . ?
C3 C5 1.507(3) . ?
N3 C15 1.457(3) . ?
C6 C7 1.398(3) . ?
C6 C11 1.402(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.503(3) . ?
C8 C9 1.383(4) . ?
C9 C10 1.386(4) . ?
C9 C13 1.511(3) . ?
C10 C11 1.394(3) . ?
C11 C14 1.500(3) . ?
C15 C16 1.393(4) . ?
C15 C20 1.395(4) . ?
C16 C17 1.404(4) . ?
C16 C21 1.502(4) . ?
C17 C18 1.375(5) . ?
C18 C19 1.384(5) . ?
C18 C22 1.520(5) . ?
C19 C20 1.399(4) . ?
C20 C23 1.502(4) . ?
O31 C32 1.361(3) . ?
C32 C33 1.335(3) . ?
C33 N34 1.418(3) . ?
N34 C35 1.406(3) . ?
C35 C40 1.410(3) . ?
C35 C36 1.424(3) . ?
C36 C37 1.382(3) . ?
C36 C41 1.500(3) . ?
C37 C38 1.382(4) . ?
C38 C39 1.368(5) . ?
C39 C40 1.398(4) . ?
C40 C42 1.516(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
O31 Al1 N34 93.44(8) . . ?
O31 Al1 N3 120.57(8) . . ?
N34 Al1 N3 116.11(9) . . ?
O31 Al1 N1 105.24(8) . . ?
N34 Al1 N1 124.50(8) . . ?
N3 Al1 N1 98.34(8) . . ?
C1 N1 C6 118.07(18) . . ?
C1 N1 Al1 122.64(15) . . ?
C6 N1 Al1 118.34(13) . . ?
N1 C1 C2 123.0(2) . . ?
N1 C1 C4 119.8(2) . . ?
C2 C1 C4 117.09(19) . . ?
C3 C2 C1 127.05(19) . . ?
N3 C3 C2 123.6(2) . . ?
N3 C3 C5 119.0(2) . . ?
C2 C3 C5 117.3(2) . . ?
C3 N3 C15 119.06(19) . . ?
C3 N3 Al1 122.39(16) . . ?
C15 N3 Al1 118.45(14) . . ?
C7 C6 C11 120.4(2) . . ?
C7 C6 N1 118.7(2) . . ?
C11 C6 N1 120.89(19) . . ?
C8 C7 C6 118.8(2) . . ?
C8 C7 C12 119.8(2) . . ?
C6 C7 C12 121.3(2) . . ?
C9 C8 C7 122.2(2) . . ?
C8 C9 C10 117.8(2) . . ?
C8 C9 C13 121.2(2) . . ?
C10 C9 C13 120.9(2) . . ?
C9 C10 C11 122.4(2) . . ?
C10 C11 C6 118.3(2) . . ?
C10 C11 C14 119.6(2) . . ?
C6 C11 C14 122.1(2) . . ?
C16 C15 C20 121.4(2) . . ?
C16 C15 N3 121.2(2) . . ?
C20 C15 N3 117.5(2) . . ?
C15 C16 C17 117.6(3) . . ?
C15 C16 C21 123.4(2) . . ?
C17 C16 C21 118.9(3) . . ?
C18 C17 C16 122.4(3) . . ?
C17 C18 C19 118.7(3) . . ?
C17 C18 C22 120.7(4) . . ?
C19 C18 C22 120.6(4) . . ?
C18 C19 C20 121.3(3) . . ?
C15 C20 C19 118.6(3) . . ?
C15 C20 C23 121.8(2) . . ?
C19 C20 C23 119.6(3) . . ?
C32 O31 Al1 106.23(13) . . ?
C33 C32 O31 118.69(19) . . ?
C32 C33 N34 116.7(2) . . ?
C35 N34 C33 119.05(18) . . ?
C35 N34 Al1 135.86(14) . . ?
C33 N34 Al1 103.06(14) . . ?
N34 C35 C40 122.1(2) . . ?
N34 C35 C36 119.6(2) . . ?
C40 C35 C36 118.2(2) . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 C41 119.1(2) . . ?
C35 C36 C41 120.8(2) . . ?
C36 C37 C38 121.4(2) . . ?
C39 C38 C37 118.8(2) . . ?
C38 C39 C40 122.5(3) . . ?
C39 C40 C35 118.9(2) . . ?
C39 C40 C42 118.6(3) . . ?
C35 C40 C42 122.2(2) . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.049




#===END

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2308758'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H112 Mg4 N12, C6 H6'
_chemical_formula_sum            'C82 H118 Mg4 N12'
_chemical_formula_weight         1369.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   15.69440(18)
_cell_length_b                   30.4384(3)
_cell_length_c                   17.51319(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8366.26(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11047
_cell_measurement_theta_min      3.8300
_cell_measurement_theta_max      73.4320

_exptl_crystal_description       tablets
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             2968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    0.763
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            27749
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.848
_diffrn_reflns_theta_max         73.647
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8221
_reflns_number_gt                6818
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+1.8476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8221
_refine_ls_number_parameters     504
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.42145(3) 0.30307(2) 0.32957(2) 0.02747(11) Uani 1 1 d . . . . .
Mg2 Mg 0.45483(3) 0.17250(2) 0.34569(2) 0.02784(11) Uani 1 1 d . . . . .
N1 N 0.34177(7) 0.35171(4) 0.37200(6) 0.0292(2) Uani 1 1 d . . . . .
C1 C 0.26335(9) 0.34125(5) 0.39496(8) 0.0316(3) Uani 1 1 d . . . . .
C2 C 0.23461(9) 0.29812(5) 0.40646(8) 0.0335(3) Uani 1 1 d . . . . .
H2A H 0.174527 0.294672 0.409244 0.040 Uiso 1 1 calc R U . . .
C3 C 0.28258(9) 0.25899(4) 0.41451(7) 0.0307(3) Uani 1 1 d . . . . .
N3 N 0.36505(7) 0.25689(4) 0.39860(6) 0.0288(2) Uani 1 1 d . . . . .
C4 C 0.19937(11) 0.37681(5) 0.41281(11) 0.0475(4) Uani 1 1 d . . . . .
H4A H 0.213767 0.390525 0.461766 0.071 Uiso 1 1 calc R U . . .
H4B H 0.142239 0.363936 0.415877 0.071 Uiso 1 1 calc R U . . .
H4C H 0.200558 0.399060 0.372380 0.071 Uiso 1 1 calc R U . . .
C5 C 0.23524(10) 0.21928(5) 0.44422(10) 0.0427(4) Uani 1 1 d . . . . .
H5A H 0.245873 0.194156 0.410558 0.064 Uiso 1 1 calc R U . . .
H5B H 0.174016 0.225583 0.445487 0.064 Uiso 1 1 calc R U . . .
H5C H 0.255116 0.212359 0.495884 0.064 Uiso 1 1 calc R U . . .
N6 N 0.40733(7) 0.21714(3) 0.42176(6) 0.0289(2) Uani 1 1 d . . . . .
C6 C 0.42622(9) 0.21404(4) 0.49538(8) 0.0319(3) Uani 1 1 d . . . . .
C7 C 0.45473(10) 0.17453(5) 0.52930(8) 0.0337(3) Uani 1 1 d . . . . .
H7A H 0.476962 0.177272 0.579529 0.040 Uiso 1 1 calc R U . . .
C8 C 0.45475(9) 0.13173(4) 0.49899(7) 0.0293(3) Uani 1 1 d . . . . .
N8 N 0.44620(7) 0.12274(3) 0.42513(6) 0.0278(2) Uani 1 1 d . . . . .
C9 C 0.41561(13) 0.25321(5) 0.54780(9) 0.0461(4) Uani 1 1 d . . . . .
H9A H 0.439779 0.279380 0.523431 0.069 Uiso 1 1 calc R U . . .
H9B H 0.445288 0.247600 0.596059 0.069 Uiso 1 1 calc R U . . .
H9C H 0.354892 0.258019 0.557852 0.069 Uiso 1 1 calc R U . . .
C10 C 0.46345(10) 0.09468(5) 0.55604(8) 0.0359(3) Uani 1 1 d . . . . .
H10A H 0.412807 0.075890 0.553630 0.054 Uiso 1 1 calc R U . . .
H10B H 0.469006 0.106893 0.607575 0.054 Uiso 1 1 calc R U . . .
H10C H 0.514159 0.077243 0.543880 0.054 Uiso 1 1 calc R U . . .
C11 C 0.36665(9) 0.39716(4) 0.37726(8) 0.0313(3) Uani 1 1 d . . . . .
C12 C 0.39778(9) 0.41302(5) 0.44743(9) 0.0371(3) Uani 1 1 d D . . . .
C13 C 0.42344(11) 0.45674(6) 0.45187(10) 0.0482(4) Uani 1 1 d . . . . .
H13A H 0.444008 0.467975 0.499009 0.058 Uiso 1 1 calc R U . . .
C14 C 0.41954(12) 0.48408(5) 0.38902(11) 0.0517(4) Uani 1 1 d . . . . .
H14A H 0.437092 0.513847 0.393224 0.062 Uiso 1 1 calc R U . . .
C15 C 0.39016(11) 0.46815(5) 0.32014(10) 0.0448(4) Uani 1 1 d . . . . .
H15A H 0.388181 0.487104 0.277085 0.054 Uiso 1 1 calc R U . . .
C16 C 0.36326(9) 0.42461(5) 0.31264(8) 0.0349(3) Uani 1 1 d D . . . .
C17 C 0.4076(4) 0.3856(2) 0.5180(3) 0.0448(15) Uani 0.69(2) 1 d D U P A 1
H17A H 0.373045 0.358426 0.510053 0.054 Uiso 0.69(2) 1 calc R U P A 1
C18 C 0.4994(3) 0.3710(3) 0.5286(5) 0.0487(14) Uani 0.69(2) 1 d D U P A 1
H18A H 0.504020 0.353215 0.575056 0.073 Uiso 0.69(2) 1 calc R U P A 1
H18B H 0.517201 0.353506 0.484446 0.073 Uiso 0.69(2) 1 calc R U P A 1
H18C H 0.536203 0.396894 0.533164 0.073 Uiso 0.69(2) 1 calc R U P A 1
C19 C 0.3751(5) 0.4070(3) 0.5911(2) 0.0703(18) Uani 0.69(2) 1 d D U P A 1
H19A H 0.383981 0.386977 0.634149 0.105 Uiso 0.69(2) 1 calc R U P A 1
H19B H 0.406270 0.434414 0.600181 0.105 Uiso 0.69(2) 1 calc R U P A 1
H19C H 0.314192 0.413383 0.585853 0.105 Uiso 0.69(2) 1 calc R U P A 1
C17' C 0.4033(8) 0.3787(4) 0.5145(6) 0.026(2) Uiso 0.31(2) 1 d D U P A 2
H17B H 0.381903 0.349562 0.496319 0.031 Uiso 0.31(2) 1 calc R U P A 2
C18' C 0.4964(9) 0.3746(10) 0.5375(14) 0.068(5) Uiso 0.31(2) 1 d D U P A 2
H18D H 0.530042 0.365056 0.493378 0.102 Uiso 0.31(2) 1 calc R U P A 2
H18E H 0.517282 0.403131 0.555346 0.102 Uiso 0.31(2) 1 calc R U P A 2
H18F H 0.501770 0.352919 0.578602 0.102 Uiso 0.31(2) 1 calc R U P A 2
C19' C 0.3513(8) 0.3935(4) 0.5829(7) 0.061(3) Uiso 0.31(2) 1 d D U P A 2
H19D H 0.291282 0.396139 0.568220 0.091 Uiso 0.31(2) 1 calc R U P A 2
H19E H 0.356790 0.371787 0.624010 0.091 Uiso 0.31(2) 1 calc R U P A 2
H19F H 0.372301 0.422000 0.600755 0.091 Uiso 0.31(2) 1 calc R U P A 2
C20 C 0.3323(4) 0.4076(3) 0.2363(3) 0.0384(19) Uani 0.777(18) 1 d D U P B 1
H20A H 0.328016 0.374915 0.241211 0.046 Uiso 0.777(18) 1 calc R U P B 1
C21 C 0.2435(3) 0.4240(3) 0.2155(2) 0.0634(16) Uani 0.777(18) 1 d D U P B 1
H21A H 0.226768 0.412025 0.165801 0.095 Uiso 0.777(18) 1 calc R U P B 1
H21B H 0.202678 0.414443 0.254493 0.095 Uiso 0.777(18) 1 calc R U P B 1
H21C H 0.243836 0.456190 0.212960 0.095 Uiso 0.777(18) 1 calc R U P B 1
C22 C 0.3932(4) 0.4165(3) 0.1705(4) 0.0630(14) Uani 0.777(18) 1 d D U P B 1
H22A H 0.369140 0.404621 0.123148 0.094 Uiso 0.777(18) 1 calc R U P B 1
H22B H 0.401520 0.448246 0.165090 0.094 Uiso 0.777(18) 1 calc R U P B 1
H22C H 0.448062 0.402356 0.180874 0.094 Uiso 0.777(18) 1 calc R U P B 1
C20' C 0.3292(13) 0.4102(9) 0.2354(10) 0.037(7) Uiso 0.223(18) 1 d D U P B 2
H20B H 0.305779 0.379774 0.239707 0.045 Uiso 0.223(18) 1 calc R U P B 2
C21' C 0.2593(9) 0.4409(4) 0.2073(6) 0.040(3) Uiso 0.223(18) 1 d D U P B 2
H21D H 0.238659 0.430849 0.157532 0.060 Uiso 0.223(18) 1 calc R U P B 2
H21E H 0.212150 0.440990 0.243990 0.060 Uiso 0.223(18) 1 calc R U P B 2
H21F H 0.282218 0.470765 0.202404 0.060 Uiso 0.223(18) 1 calc R U P B 2
C22' C 0.4027(10) 0.4104(6) 0.1785(13) 0.039(3) Uiso 0.223(18) 1 d D U P B 2
H22D H 0.381866 0.401157 0.128220 0.059 Uiso 0.223(18) 1 calc R U P B 2
H22E H 0.426550 0.440058 0.174861 0.059 Uiso 0.223(18) 1 calc R U P B 2
H22F H 0.447035 0.389977 0.195761 0.059 Uiso 0.223(18) 1 calc R U P B 2
C23 C 0.43191(9) 0.07790(4) 0.40156(7) 0.0283(3) Uani 1 1 d . . . . .
C24 C 0.34710(10) 0.06371(5) 0.39115(8) 0.0355(3) Uani 1 1 d D . . . .
C25 C 0.33241(10) 0.02108(5) 0.36486(8) 0.0394(3) Uani 1 1 d . . . . .
H25A H 0.275553 0.010898 0.359125 0.047 Uiso 1 1 calc R U . . .
C26 C 0.39950(11) -0.00652(5) 0.34705(8) 0.0381(3) Uani 1 1 d . . . . .
H26A H 0.388677 -0.035305 0.328457 0.046 Uiso 1 1 calc R U . . .
C27 C 0.48211(10) 0.00785(4) 0.35637(8) 0.0342(3) Uani 1 1 d . . . . .
H27A H 0.527857 -0.011148 0.343290 0.041 Uiso 1 1 calc R U . . .
C28 C 0.50004(9) 0.04982(4) 0.38467(7) 0.0293(3) Uani 1 1 d . . . . .
C29 C 0.2730(3) 0.0915(2) 0.4135(3) 0.0450(11) Uani 0.701(10) 1 d D U P C 1
H29A H 0.295993 0.120765 0.429251 0.054 Uiso 0.701(10) 1 calc R U P C 1
C30 C 0.2118(4) 0.0995(2) 0.3464(3) 0.0491(11) Uani 0.701(10) 1 d D U P C 1
H30A H 0.164138 0.117785 0.363514 0.074 Uiso 0.701(10) 1 calc R U P C 1
H30B H 0.242282 0.114414 0.305104 0.074 Uiso 0.701(10) 1 calc R U P C 1
H30C H 0.189983 0.071231 0.327920 0.074 Uiso 0.701(10) 1 calc R U P C 1
C31 C 0.2255(2) 0.0726(2) 0.48224(15) 0.0662(15) Uani 0.701(10) 1 d D U P C 1
H31A H 0.177383 0.091685 0.495156 0.099 Uiso 0.701(10) 1 calc R U P C 1
H31B H 0.204329 0.043142 0.469683 0.099 Uiso 0.701(10) 1 calc R U P C 1
H31C H 0.264340 0.070699 0.525933 0.099 Uiso 0.701(10) 1 calc R U P C 1
C29' C 0.2729(8) 0.0982(5) 0.4002(6) 0.042(3) Uiso 0.299(10) 1 d D U P C 2
H29B H 0.297713 0.128041 0.391001 0.050 Uiso 0.299(10) 1 calc R U P C 2
C30' C 0.2009(10) 0.0916(5) 0.3424(7) 0.041(3) Uiso 0.299(10) 1 d D U P C 2
H30D H 0.224440 0.092076 0.290521 0.061 Uiso 0.299(10) 1 calc R U P C 2
H30E H 0.173358 0.063191 0.351629 0.061 Uiso 0.299(10) 1 calc R U P C 2
H30F H 0.158965 0.115197 0.347901 0.061 Uiso 0.299(10) 1 calc R U P C 2
C31' C 0.2381(5) 0.0976(3) 0.4814(4) 0.051(2) Uiso 0.299(10) 1 d D U P C 2
H31D H 0.285029 0.101923 0.517591 0.076 Uiso 0.299(10) 1 calc R U P C 2
H31E H 0.196330 0.121260 0.487553 0.076 Uiso 0.299(10) 1 calc R U P C 2
H31F H 0.210723 0.069255 0.491281 0.076 Uiso 0.299(10) 1 calc R U P C 2
C32 C 0.59250(9) 0.06288(4) 0.39542(8) 0.0309(3) Uani 1 1 d . . . . .
H32A H 0.593934 0.092277 0.420896 0.037 Uiso 1 1 calc R U . . .
C33 C 0.63982(11) 0.03007(5) 0.44650(9) 0.0420(3) Uani 1 1 d . . . . .
H33A H 0.645152 0.001898 0.419832 0.063 Uiso 1 1 calc R U . . .
H33B H 0.607866 0.025833 0.494015 0.063 Uiso 1 1 calc R U . . .
H33C H 0.696687 0.041492 0.458326 0.063 Uiso 1 1 calc R U . . .
C34 C 0.63816(10) 0.06683(5) 0.31862(9) 0.0408(3) Uani 1 1 d . . . . .
H34A H 0.695524 0.078686 0.326651 0.061 Uiso 1 1 calc R U . . .
H34B H 0.605993 0.086577 0.285120 0.061 Uiso 1 1 calc R U . . .
H34C H 0.642251 0.037758 0.294858 0.061 Uiso 1 1 calc R U . . .
C41 C 0.55964(9) 0.30015(5) 0.33929(8) 0.0325(3) Uani 1 1 d . . . . .
H41A H 0.582142 0.302528 0.389481 0.039 Uiso 1 1 calc R U . . .
N42 N 0.61471(7) 0.29557(4) 0.28510(6) 0.0304(2) Uani 1 1 d . . . . .
C43 C 0.70533(10) 0.28898(6) 0.30315(9) 0.0425(3) Uani 1 1 d . . . . .
H43A H 0.721832 0.258841 0.290157 0.064 Uiso 1 1 calc R U . . .
H43B H 0.714681 0.294012 0.357776 0.064 Uiso 1 1 calc R U . . .
H43C H 0.739862 0.309697 0.273528 0.064 Uiso 1 1 calc R U . . .
C51 C 0.38399(9) 0.17691(4) 0.23909(8) 0.0330(3) Uani 1 1 d . . . . .
H51A H 0.323708 0.175166 0.243019 0.040 Uiso 1 1 calc R U . . .
N52 N 0.41445(8) 0.18160(4) 0.17141(6) 0.0303(2) Uani 1 1 d . . . . .
C53 C 0.35734(11) 0.18846(5) 0.10587(8) 0.0406(3) Uani 1 1 d . . . . .
H53A H 0.366419 0.217953 0.084937 0.061 Uiso 1 1 calc R U . . .
H53B H 0.298007 0.185525 0.122552 0.061 Uiso 1 1 calc R U . . .
H53C H 0.369545 0.166487 0.066469 0.061 Uiso 1 1 calc R U . . .
C61 C 0.0519(6) 0.20296(14) 0.2637(9) 0.075(2) Uani 0.5 1 d G . P D -1
H61A H 0.089650 0.179276 0.273834 0.090 Uiso 0.5 1 calc R U P D -1
C62 C 0.0798(3) 0.24604(18) 0.2721(5) 0.0574(15) Uani 0.5 1 d G . P D -1
H62A H 0.136570 0.251796 0.287911 0.069 Uiso 0.5 1 calc R U P D -1
C63 C 0.0245(2) 0.28070(11) 0.2572(4) 0.067(2) Uani 0.5 1 d G . P D -1
H63A H 0.043570 0.310143 0.262958 0.081 Uiso 0.5 1 calc R U P D -1
C64 C -0.0586(3) 0.27228(17) 0.2341(6) 0.073(2) Uani 0.5 1 d G . P D -1
H64A H -0.096350 0.295972 0.223927 0.088 Uiso 0.5 1 calc R U P D -1
C65 C -0.0865(4) 0.2292(2) 0.2257(7) 0.083(3) Uani 0.5 1 d G . P D -1
H65A H -0.143271 0.223453 0.209849 0.100 Uiso 0.5 1 calc R U P D -1
C66 C -0.0312(7) 0.19455(13) 0.2405(10) 0.096(3) Uani 0.5 1 d G . P D -1
H66A H -0.050273 0.165104 0.234802 0.115 Uiso 0.5 1 calc R U P D -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N3 2.0545(12) . ?
Mg1 N1 2.0756(11) . ?
Mg1 N42 2.0993(12) 3_655 ?
Mg1 C41 2.1773(15) . ?
Mg2 N6 2.0437(12) . ?
Mg2 N8 2.0610(11) . ?
Mg2 N52 2.0918(13) 3_655 ?
Mg2 C51 2.1771(15) . ?
Mg2 Mg2 3.6393(8) 3_655 ?
N1 C1 1.3334(18) . ?
N1 C11 1.4402(17) . ?
C1 C2 1.403(2) . ?
C1 C4 1.5091(19) . ?
C2 C3 1.4159(19) . ?
C3 N3 1.3256(18) . ?
C3 C5 1.511(2) . ?
N3 N6 1.4383(15) . ?
N6 C6 1.3263(17) . ?
C6 C7 1.4140(19) . ?
C6 C9 1.5141(19) . ?
C7 C8 1.4068(19) . ?
C8 N8 1.3289(17) . ?
C8 C10 1.5129(18) . ?
N8 C23 1.4435(16) . ?
C11 C16 1.408(2) . ?
C11 C12 1.408(2) . ?
C12 C13 1.392(2) . ?
C12 C17 1.499(6) . ?
C12 C17' 1.574(10) . ?
C13 C14 1.381(3) . ?
C14 C15 1.379(2) . ?
C15 C16 1.397(2) . ?
C16 C20 1.515(5) . ?
C16 C20' 1.519(15) . ?
C17 C18 1.519(6) . ?
C17 C19 1.523(6) . ?
C17' C19' 1.518(11) . ?
C17' C18' 1.521(13) . ?
C20 C22 1.521(5) . ?
C20 C21 1.526(5) . ?
C20' C21' 1.522(15) . ?
C20' C22' 1.526(15) . ?
C23 C28 1.401(2) . ?
C23 C24 1.411(2) . ?
C24 C25 1.396(2) . ?
C24 C29 1.491(4) . ?
C24 C29' 1.577(12) . ?
C25 C26 1.383(2) . ?
C26 C27 1.378(2) . ?
C27 C28 1.3988(19) . ?
C28 C32 1.5163(19) . ?
C29 C31 1.528(6) . ?
C29 C30 1.537(5) . ?
C29' C31' 1.523(11) . ?
C29' C30' 1.530(12) . ?
C32 C34 1.5288(19) . ?
C32 C33 1.533(2) . ?
C41 N42 1.2912(18) . ?
N42 C43 1.4707(18) . ?
C51 N52 1.2861(18) . ?
N52 C53 1.4712(17) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?

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 Mg1 N1 91.02(5) . . ?
N3 Mg1 N42 111.84(5) . 3_655 ?
N1 Mg1 N42 104.90(5) . 3_655 ?
N3 Mg1 C41 110.81(5) . . ?
N1 Mg1 C41 126.96(5) . . ?
N42 Mg1 C41 109.86(5) 3_655 . ?
N6 Mg2 N8 91.41(4) . . ?
N6 Mg2 N52 111.29(5) . 3_655 ?
N8 Mg2 N52 104.98(5) . 3_655 ?
N6 Mg2 C51 109.37(5) . . ?
N8 Mg2 C51 126.20(5) . . ?
N52 Mg2 C51 111.71(5) 3_655 . ?
N6 Mg2 Mg2 137.94(3) . 3_655 ?
N8 Mg2 Mg2 130.34(3) . 3_655 ?
N52 Mg2 Mg2 59.07(3) 3_655 3_655 ?
C51 Mg2 Mg2 53.78(4) . 3_655 ?
C1 N1 C11 117.41(11) . . ?
C1 N1 Mg1 119.58(9) . . ?
C11 N1 Mg1 123.00(9) . . ?
N1 C1 C2 124.31(12) . . ?
N1 C1 C4 120.35(13) . . ?
C2 C1 C4 115.31(13) . . ?
C1 C2 C3 129.09(13) . . ?
N3 C3 C2 122.60(13) . . ?
N3 C3 C5 120.93(13) . . ?
C2 C3 C5 116.46(13) . . ?
C3 N3 N6 115.58(11) . . ?
C3 N3 Mg1 120.76(9) . . ?
N6 N3 Mg1 122.87(8) . . ?
C6 N6 N3 115.92(11) . . ?
C6 N6 Mg2 120.32(9) . . ?
N3 N6 Mg2 122.94(8) . . ?
N6 C6 C7 122.66(12) . . ?
N6 C6 C9 120.59(12) . . ?
C7 C6 C9 116.73(12) . . ?
C8 C7 C6 128.99(12) . . ?
N8 C8 C7 123.91(12) . . ?
N8 C8 C10 119.90(12) . . ?
C7 C8 C10 116.18(12) . . ?
C8 N8 C23 119.25(11) . . ?
C8 N8 Mg2 119.94(9) . . ?
C23 N8 Mg2 120.80(8) . . ?
C16 C11 C12 120.74(13) . . ?
C16 C11 N1 120.56(12) . . ?
C12 C11 N1 118.65(13) . . ?
C13 C12 C11 118.49(14) . . ?
C13 C12 C17 117.1(3) . . ?
C11 C12 C17 124.4(3) . . ?
C13 C12 C17' 125.2(5) . . ?
C11 C12 C17' 116.3(5) . . ?
C14 C13 C12 121.22(15) . . ?
C15 C14 C13 120.00(15) . . ?
C14 C15 C16 121.11(15) . . ?
C15 C16 C11 118.43(14) . . ?
C15 C16 C20 120.3(3) . . ?
C11 C16 C20 121.2(3) . . ?
C15 C16 C20' 117.6(11) . . ?
C11 C16 C20' 123.9(11) . . ?
C12 C17 C18 111.2(5) . . ?
C12 C17 C19 114.9(4) . . ?
C18 C17 C19 109.9(5) . . ?
C19' C17' C18' 109.3(11) . . ?
C19' C17' C12 111.3(8) . . ?
C18' C17' C12 107.8(13) . . ?
C16 C20 C22 114.0(6) . . ?
C16 C20 C21 113.0(4) . . ?
C22 C20 C21 109.6(4) . . ?
C16 C20' C21' 111.4(13) . . ?
C16 C20' C22' 108.3(17) . . ?
C21' C20' C22' 109.4(14) . . ?
C28 C23 C24 120.39(12) . . ?
C28 C23 N8 121.26(12) . . ?
C24 C23 N8 118.23(12) . . ?
C25 C24 C23 118.88(14) . . ?
C25 C24 C29 119.0(3) . . ?
C23 C24 C29 121.9(3) . . ?
C25 C24 C29' 122.1(6) . . ?
C23 C24 C29' 118.6(6) . . ?
C26 C25 C24 120.90(14) . . ?
C27 C26 C25 119.79(13) . . ?
C26 C27 C28 121.41(14) . . ?
C27 C28 C23 118.59(13) . . ?
C27 C28 C32 118.43(13) . . ?
C23 C28 C32 122.98(12) . . ?
C24 C29 C31 111.9(4) . . ?
C24 C29 C30 112.1(4) . . ?
C31 C29 C30 110.9(4) . . ?
C31' C29' C30' 110.6(10) . . ?
C31' C29' C24 110.5(8) . . ?
C30' C29' C24 113.0(11) . . ?
C28 C32 C34 111.10(11) . . ?
C28 C32 C33 111.42(11) . . ?
C34 C32 C33 109.73(12) . . ?
N42 C41 Mg1 127.85(10) . . ?
C41 N42 C43 120.27(12) . . ?
C41 N42 Mg1 120.70(10) . 3_655 ?
C43 N42 Mg1 118.81(9) . 3_655 ?
N52 C51 Mg2 127.40(11) . . ?
C51 N52 C53 120.56(13) . . ?
C51 N52 Mg2 118.81(10) . 3_655 ?
C53 N52 Mg2 120.30(9) . 3_655 ?
C62 C61 C66 120.0 . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?

_refine_diff_density_max         0.223
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.035



#===END


####################################################################### 
# 
# 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_3-THF_2
_database_code_depnum_ccdc_archive 'CCDC 2313439'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H75 Mg2 N5 O3'
_chemical_formula_sum            'C52 H75 Mg2 N5 O3'
_chemical_formula_weight         866.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.2215(3)
_cell_length_b                   11.1028(4)
_cell_length_c                   27.4961(7)
_cell_angle_alpha                80.246(3)
_cell_angle_beta                 84.648(3)
_cell_angle_gamma                67.366(3)
_cell_volume                     2559.58(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11554
_cell_measurement_theta_min      4.3370
_cell_measurement_theta_max      73.0850

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.760
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            43205
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.263
_diffrn_reflns_theta_max         73.948
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10104
_reflns_number_gt                7322
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0803P)²+0.3987P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10104
_refine_ls_number_parameters     590
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.35314(7) 0.29900(6) 0.30494(2) 0.03412(15) Uani 1 1 d . . . . .
Mg2 Mg 0.45619(8) 0.20224(6) 0.19298(2) 0.03790(16) Uani 1 1 d . . . . .
N1 N 0.44522(19) 0.20733(15) 0.37271(5) 0.0349(3) Uani 1 1 d . . . . .
C1 C 0.5978(2) 0.14243(18) 0.38215(6) 0.0373(4) Uani 1 1 d . . . . .
C2 C 0.7197(2) 0.13499(19) 0.34710(7) 0.0386(4) Uani 1 1 d . . . . .
H2A H 0.822756 0.087155 0.358944 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7114(2) 0.18826(18) 0.29675(7) 0.0373(4) Uani 1 1 d . . . . .
N3 N 0.57607(19) 0.26338(15) 0.27632(5) 0.0361(3) Uani 1 1 d . . . . .
C4 C 0.6466(3) 0.0677(2) 0.43313(7) 0.0471(5) Uani 1 1 d . . . . .
H4A H 0.619729 -0.010913 0.438542 0.071 Uiso 1 1 calc R U . . .
H4B H 0.591501 0.124491 0.458038 0.071 Uiso 1 1 calc R U . . .
H4C H 0.760343 0.040979 0.435803 0.071 Uiso 1 1 calc R U . . .
C5 C 0.8642(3) 0.1551(2) 0.26703(8) 0.0486(5) Uani 1 1 d . . . . .
H5A H 0.843902 0.159555 0.232291 0.073 Uiso 1 1 calc R U . . .
H5B H 0.935863 0.065876 0.279593 0.073 Uiso 1 1 calc R U . . .
H5C H 0.912181 0.218438 0.269908 0.073 Uiso 1 1 calc R U . . .
N6 N 0.57460(19) 0.29852(16) 0.22346(5) 0.0374(3) Uani 1 1 d . . . . .
C6 C 0.5912(3) 0.4090(2) 0.20572(7) 0.0430(4) Uani 1 1 d . . . . .
C7 C 0.5752(3) 0.4591(2) 0.15463(8) 0.0507(5) Uani 1 1 d . . . . .
H7A H 0.598357 0.536013 0.144354 0.061 Uiso 1 1 calc R U . . .
C8 C 0.5302(3) 0.4109(2) 0.11776(8) 0.0526(5) Uani 1 1 d . . . . .
N8 N 0.4864(2) 0.3065(2) 0.12387(6) 0.0500(4) Uani 1 1 d . . . . .
C9 C 0.6276(3) 0.4901(2) 0.23815(9) 0.0555(6) Uani 1 1 d . . . . .
H9A H 0.542183 0.518036 0.262819 0.083 Uiso 1 1 calc R U . . .
H9B H 0.637978 0.568001 0.217797 0.083 Uiso 1 1 calc R U . . .
H9C H 0.726244 0.436869 0.254868 0.083 Uiso 1 1 calc R U . . .
C10 C 0.5306(4) 0.4901(3) 0.06657(9) 0.0745(8) Uani 1 1 d . . . . .
H10A H 0.519191 0.579772 0.070000 0.112 Uiso 1 1 calc R U . . .
H10B H 0.442961 0.493878 0.047983 0.112 Uiso 1 1 calc R U . . .
H10C H 0.630011 0.447439 0.048929 0.112 Uiso 1 1 calc R U . . .
C11 C 0.3333(2) 0.20587(18) 0.41265(6) 0.0354(4) Uani 1 1 d . . . . .
C12 C 0.2747(2) 0.31252(19) 0.44001(6) 0.0405(4) Uani 1 1 d . . . . .
C13 C 0.1631(3) 0.3098(2) 0.47760(7) 0.0485(5) Uani 1 1 d . . . . .
H13A H 0.124185 0.379284 0.497079 0.058 Uiso 1 1 calc R U . . .
C14 C 0.1076(3) 0.2091(2) 0.48727(8) 0.0513(5) Uani 1 1 d . . . . .
H14A H 0.031018 0.209939 0.513001 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1635(3) 0.1065(2) 0.45944(7) 0.0458(5) Uani 1 1 d . . . . .
H15A H 0.123676 0.037984 0.465928 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2774(2) 0.10258(18) 0.42205(6) 0.0399(4) Uani 1 1 d . . . . .
C17 C 0.3283(3) 0.4281(2) 0.42808(7) 0.0453(5) Uani 1 1 d . . . . .
H17A H 0.334195 0.448854 0.391288 0.054 Uiso 1 1 calc R U . . .
C18 C 0.2123(3) 0.5529(2) 0.44706(9) 0.0553(6) Uani 1 1 d . . . . .
H18A H 0.105710 0.568656 0.437851 0.083 Uiso 1 1 calc R U . . .
H18B H 0.240176 0.628251 0.432405 0.083 Uiso 1 1 calc R U . . .
H18C H 0.216765 0.541736 0.483085 0.083 Uiso 1 1 calc R U . . .
C19 C 0.4914(3) 0.3990(3) 0.44665(11) 0.0624(6) Uani 1 1 d . . . . .
H19A H 0.493930 0.368224 0.482258 0.094 Uiso 1 1 calc R U . . .
H19B H 0.514416 0.479457 0.440045 0.094 Uiso 1 1 calc R U . . .
H19C H 0.570433 0.330520 0.429547 0.094 Uiso 1 1 calc R U . . .
C20 C 0.3354(3) -0.0102(2) 0.39128(7) 0.0451(5) Uani 1 1 d . . . . .
H20A H 0.432015 -0.006824 0.372334 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3808(4) -0.1455(2) 0.42307(10) 0.0680(7) Uani 1 1 d . . . . .
H21A H 0.459774 -0.155353 0.446517 0.102 Uiso 1 1 calc R U . . .
H21B H 0.424299 -0.214547 0.401853 0.102 Uiso 1 1 calc R U . . .
H21C H 0.287450 -0.153302 0.441226 0.102 Uiso 1 1 calc R U . . .
C22 C 0.2127(3) 0.0108(3) 0.35381(10) 0.0666(7) Uani 1 1 d . . . . .
H22A H 0.191590 0.096024 0.332818 0.100 Uiso 1 1 calc R U . . .
H22B H 0.115401 0.009907 0.371258 0.100 Uiso 1 1 calc R U . . .
H22C H 0.252354 -0.059984 0.333293 0.100 Uiso 1 1 calc R U . . .
C23 C 0.4467(4) 0.2745(3) 0.07962(8) 0.0670(7) Uani 1 1 d . . . . .
C24 C 0.5671(4) 0.1949(4) 0.04976(9) 0.0787(10) Uani 1 1 d . . . . .
C25 C 0.5233(6) 0.1670(5) 0.00685(11) 0.1045(14) Uani 1 1 d . . . . .
H25A H 0.602109 0.114834 -0.013988 0.125 Uiso 1 1 calc R U . . .
C26 C 0.3688(7) 0.2134(5) -0.00565(11) 0.1217(19) Uani 1 1 d . . . . .
H26A H 0.342083 0.193144 -0.034965 0.146 Uiso 1 1 calc R U . . .
C27 C 0.2532(6) 0.2883(5) 0.02353(12) 0.1089(15) Uani 1 1 d . . . . .
H27A H 0.146967 0.320378 0.014029 0.131 Uiso 1 1 calc R U . . .
C28 C 0.2882(4) 0.3190(4) 0.06739(10) 0.0817(10) Uani 1 1 d . . . . .
C29 C 0.7381(4) 0.1408(4) 0.06197(11) 0.0853(10) Uani 1 1 d . . . . .
H29A H 0.746436 0.167626 0.094194 0.102 Uiso 1 1 calc R U . . .
C30 C 0.8362(6) 0.1962(6) 0.02279(17) 0.1258(17) Uani 1 1 d . . . . .
H30A H 0.795767 0.292471 0.020453 0.189 Uiso 1 1 calc R U . . .
H30B H 0.828883 0.171997 -0.009293 0.189 Uiso 1 1 calc R U . . .
H30C H 0.946287 0.159288 0.032335 0.189 Uiso 1 1 calc R U . . .
C31 C 0.8120(6) -0.0106(5) 0.06750(17) 0.1170(15) Uani 1 1 d . . . . .
H31A H 0.750202 -0.047910 0.091841 0.176 Uiso 1 1 calc R U . . .
H31B H 0.919954 -0.041329 0.078594 0.176 Uiso 1 1 calc R U . . .
H31C H 0.812972 -0.039180 0.035603 0.176 Uiso 1 1 calc R U . . .
C32 C 0.1574(4) 0.4011(4) 0.09984(12) 0.0919(11) Uani 1 1 d . . . . .
H32A H 0.198135 0.376099 0.134046 0.110 Uiso 1 1 calc R U . . .
C33 C 0.0086(5) 0.3699(6) 0.10269(17) 0.1295(19) Uani 1 1 d . . . . .
H33A H -0.038155 0.395231 0.070116 0.194 Uiso 1 1 calc R U . . .
H33B H -0.066953 0.419225 0.126585 0.194 Uiso 1 1 calc R U . . .
H33C H 0.035718 0.275113 0.113183 0.194 Uiso 1 1 calc R U . . .
C34 C 0.1151(7) 0.5497(6) 0.0870(2) 0.149(2) Uani 1 1 d . . . . .
H34A H 0.207269 0.570340 0.090685 0.223 Uiso 1 1 calc R U . . .
H34B H 0.029599 0.595549 0.109177 0.223 Uiso 1 1 calc R U . . .
H34C H 0.081171 0.578483 0.052760 0.223 Uiso 1 1 calc R U . . .
O40 O 0.29373(16) 0.24261(13) 0.24605(4) 0.0390(3) Uani 1 1 d . . . . .
C41 C 0.1405(2) 0.3265(2) 0.23681(7) 0.0442(5) Uani 1 1 d . . . . .
H41A H 0.086983 0.315926 0.210923 0.053 Uiso 1 1 calc R U . . .
C42 C 0.0671(3) 0.4227(2) 0.26421(8) 0.0450(5) Uani 1 1 d . . . . .
H42A H -0.039841 0.477083 0.258138 0.054 Uiso 1 1 calc R U . . .
N43 N 0.14132(19) 0.44602(15) 0.30118(6) 0.0395(4) Uani 1 1 d . . . . .
C44 C 0.0420(2) 0.54348(19) 0.32929(7) 0.0416(4) Uani 1 1 d . . . . .
C45 C 0.0659(3) 0.6622(2) 0.32646(9) 0.0528(5) Uani 1 1 d . . . . .
C46 C -0.0379(4) 0.7610(2) 0.35247(10) 0.0661(7) Uani 1 1 d . . . . .
H46A H -0.023415 0.841931 0.350285 0.079 Uiso 1 1 calc R U . . .
C47 C -0.1601(3) 0.7430(3) 0.38104(10) 0.0684(8) Uani 1 1 d . . . . .
H47A H -0.230761 0.811806 0.397856 0.082 Uiso 1 1 calc R U . . .
C48 C -0.1802(3) 0.6247(3) 0.38528(9) 0.0599(6) Uani 1 1 d . . . . .
H48A H -0.262938 0.611678 0.405961 0.072 Uiso 1 1 calc R U . . .
C49 C -0.0805(3) 0.5239(2) 0.35958(8) 0.0474(5) Uani 1 1 d . . . . .
C50 C 0.2008(4) 0.6815(3) 0.29613(11) 0.0715(7) Uani 1 1 d . . . . .
H50A H 0.298828 0.630102 0.313451 0.107 Uiso 1 1 calc R U . . .
H50B H 0.185006 0.775193 0.290969 0.107 Uiso 1 1 calc R U . . .
H50C H 0.206986 0.651896 0.264119 0.107 Uiso 1 1 calc R U . . .
C51 C -0.1028(3) 0.3943(2) 0.36680(9) 0.0553(6) Uani 1 1 d . . . . .
H51A H -0.151195 0.387624 0.337640 0.083 Uiso 1 1 calc R U . . .
H51B H -0.171084 0.389601 0.395977 0.083 Uiso 1 1 calc R U . . .
H51C H -0.000436 0.321533 0.371466 0.083 Uiso 1 1 calc R U . . .
O60 O 0.3420(2) 0.08229(17) 0.16511(5) 0.0536(4) Uani 1 1 d D . . . .
C61 C 0.3959(11) -0.0019(9) 0.1273(3) 0.089(3) Uani 0.714(11) 1 d D U P A 1
H61A H 0.502110 -0.069005 0.134678 0.107 Uiso 0.714(11) 1 calc R U P A 1
H61B H 0.401526 0.050952 0.094835 0.107 Uiso 0.714(11) 1 calc R U P A 1
C62 C 0.2858(10) -0.0660(9) 0.1259(2) 0.109(3) Uani 0.714(11) 1 d D U P A 1
H62A H 0.223064 -0.028530 0.095786 0.131 Uiso 0.714(11) 1 calc R U P A 1
H62B H 0.343212 -0.161730 0.125524 0.131 Uiso 0.714(11) 1 calc R U P A 1
C63 C 0.1841(9) -0.0438(7) 0.1694(2) 0.0833(19) Uani 0.714(11) 1 d D U P A 1
H63A H 0.193871 -0.128717 0.189914 0.100 Uiso 0.714(11) 1 calc R U P A 1
H63B H 0.073151 0.004262 0.160060 0.100 Uiso 0.714(11) 1 calc R U P A 1
C64 C 0.2351(8) 0.0349(7) 0.1964(2) 0.0720(18) Uani 0.714(11) 1 d D U P A 1
H64A H 0.142970 0.110273 0.206104 0.086 Uiso 0.714(11) 1 calc R U P A 1
H64B H 0.288188 -0.019765 0.226763 0.086 Uiso 0.714(11) 1 calc R U P A 1
C61' C 0.420(2) -0.0119(15) 0.1310(6) 0.067(4) Uiso 0.286(11) 1 d D U P A 2
H61C H 0.535920 -0.044069 0.133771 0.080 Uiso 0.286(11) 1 calc R U P A 2
H61D H 0.393468 0.030261 0.096580 0.080 Uiso 0.286(11) 1 calc R U P A 2
C62' C 0.3670(17) -0.1212(11) 0.1440(5) 0.081(4) Uiso 0.286(11) 1 d D U P A 2
H62C H 0.314206 -0.130083 0.115838 0.098 Uiso 0.286(11) 1 calc R U P A 2
H62D H 0.457322 -0.204841 0.152786 0.098 Uiso 0.286(11) 1 calc R U P A 2
C63' C 0.2591(18) -0.0923(12) 0.1855(5) 0.079(4) Uiso 0.286(11) 1 d D U P A 2
H63C H 0.308651 -0.148719 0.216016 0.095 Uiso 0.286(11) 1 calc R U P A 2
H63D H 0.163776 -0.108612 0.180322 0.095 Uiso 0.286(11) 1 calc R U P A 2
C64' C 0.219(3) 0.0458(19) 0.1893(10) 0.120(7) Uiso 0.286(11) 1 d D U P A 2
H64C H 0.117572 0.100446 0.173330 0.144 Uiso 0.286(11) 1 calc R U P A 2
H64D H 0.208069 0.058641 0.224405 0.144 Uiso 0.286(11) 1 calc R U P A 2
O70 O 0.6168(2) 0.01719(14) 0.22210(6) 0.0531(4) Uani 1 1 d . . . . .
C71 C 0.7674(4) -0.0647(3) 0.20425(18) 0.1021(13) Uani 1 1 d . . . . .
H71A H 0.851698 -0.045534 0.217196 0.123 Uiso 1 1 calc R U . . .
H71B H 0.773668 -0.048409 0.167728 0.123 Uiso 1 1 calc R U . . .
C72 C 0.7854(6) -0.2019(4) 0.22150(16) 0.1268(19) Uani 1 1 d . . . . .
H72A H 0.891621 -0.253793 0.234477 0.152 Uiso 1 1 calc R U . . .
H72B H 0.769908 -0.242964 0.194140 0.152 Uiso 1 1 calc R U . . .
C73 C 0.6645(5) -0.1976(3) 0.26082(12) 0.0953(12) Uani 1 1 d . . . . .
H73A H 0.712878 -0.253607 0.291593 0.114 Uiso 1 1 calc R U . . .
H73B H 0.586390 -0.228944 0.250758 0.114 Uiso 1 1 calc R U . . .
C74 C 0.5878(4) -0.0548(2) 0.26837(9) 0.0651(7) Uani 1 1 d . . . . .
H74A H 0.473584 -0.030027 0.275523 0.078 Uiso 1 1 calc R U . . .
H74B H 0.635566 -0.037577 0.295913 0.078 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N43 2.0043(17) . ?
Mg1 O40 2.0217(14) . ?
Mg1 N3 2.0444(17) . ?
Mg1 N1 2.0534(16) . ?
Mg1 C42 2.710(2) . ?
Mg1 C41 2.735(2) . ?
Mg1 Mg2 3.3652(8) . ?
Mg2 O40 1.9677(14) . ?
Mg2 O70 2.0921(16) . ?
Mg2 N6 2.1000(17) . ?
Mg2 N8 2.1052(18) . ?
Mg2 O60 2.2464(16) . ?
N1 C1 1.338(3) . ?
N1 C11 1.437(2) . ?
C1 C2 1.397(3) . ?
C1 C4 1.514(3) . ?
C2 C3 1.407(3) . ?
C3 N3 1.319(3) . ?
C3 C5 1.509(3) . ?
N3 N6 1.440(2) . ?
N6 C6 1.301(3) . ?
C6 C7 1.420(3) . ?
C6 C9 1.510(3) . ?
C7 C8 1.386(3) . ?
C8 N8 1.348(3) . ?
C8 C10 1.529(3) . ?
N8 C23 1.439(3) . ?
C11 C16 1.406(3) . ?
C11 C12 1.412(2) . ?
C12 C13 1.394(3) . ?
C12 C17 1.521(3) . ?
C13 C14 1.377(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.393(3) . ?
C16 C20 1.526(3) . ?
C17 C18 1.528(3) . ?
C17 C19 1.530(4) . ?
C20 C22 1.526(3) . ?
C20 C21 1.528(3) . ?
C23 C28 1.404(4) . ?
C23 C24 1.417(4) . ?
C24 C25 1.400(4) . ?
C24 C29 1.504(5) . ?
C25 C26 1.371(7) . ?
C26 C27 1.362(7) . ?
C27 C28 1.404(4) . ?
C28 C32 1.520(5) . ?
C29 C31 1.538(6) . ?
C29 C30 1.543(5) . ?
C32 C34 1.527(7) . ?
C32 C33 1.532(5) . ?
O40 C41 1.380(2) . ?
C41 C42 1.337(3) . ?
C42 N43 1.387(3) . ?
N43 C44 1.413(2) . ?
C44 C49 1.403(3) . ?
C44 C45 1.406(3) . ?
C45 C46 1.400(3) . ?
C45 C50 1.497(4) . ?
C46 C47 1.372(4) . ?
C47 C48 1.379(4) . ?
C48 C49 1.398(3) . ?
C49 C51 1.508(3) . ?
O60 C64' 1.423(13) . ?
O60 C64 1.441(4) . ?
O60 C61 1.442(5) . ?
O60 C61' 1.457(11) . ?
C61 C62 1.452(7) . ?
C62 C63 1.443(6) . ?
C63 C64 1.462(6) . ?
C61' C62' 1.457(12) . ?
C62' C63' 1.435(11) . ?
C63' C64' 1.452(13) . ?
O70 C71 1.432(3) . ?
O70 C74 1.444(3) . ?
C71 C72 1.466(6) . ?
C72 C73 1.471(6) . ?
C73 C74 1.510(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
N43 Mg1 O40 87.09(6) . . ?
N43 Mg1 N3 138.70(8) . . ?
O40 Mg1 N3 91.31(6) . . ?
N43 Mg1 N1 119.53(7) . . ?
O40 Mg1 N1 135.82(7) . . ?
N3 Mg1 N1 89.28(7) . . ?
N43 Mg1 C42 29.70(6) . . ?
O40 Mg1 C42 57.51(6) . . ?
N3 Mg1 C42 132.27(7) . . ?
N1 Mg1 C42 138.44(7) . . ?
N43 Mg1 C41 58.08(6) . . ?
O40 Mg1 C41 29.09(6) . . ?
N3 Mg1 C41 113.94(6) . . ?
N1 Mg1 C41 146.24(7) . . ?
C42 Mg1 C41 28.43(6) . . ?
N43 Mg1 Mg2 108.75(5) . . ?
O40 Mg1 Mg2 32.00(4) . . ?
N3 Mg1 Mg2 59.46(4) . . ?
N1 Mg1 Mg2 130.05(5) . . ?
C42 Mg1 Mg2 82.41(5) . . ?
C41 Mg1 Mg2 56.52(5) . . ?
O40 Mg2 O70 102.46(6) . . ?
O40 Mg2 N6 90.03(6) . . ?
O70 Mg2 N6 91.47(7) . . ?
O40 Mg2 N8 133.38(8) . . ?
O70 Mg2 N8 124.13(8) . . ?
N6 Mg2 N8 87.43(7) . . ?
O40 Mg2 O60 89.67(6) . . ?
O70 Mg2 O60 83.42(7) . . ?
N6 Mg2 O60 174.68(7) . . ?
N8 Mg2 O60 96.62(7) . . ?
O40 Mg2 Mg1 32.98(4) . . ?
O70 Mg2 Mg1 92.91(5) . . ?
N6 Mg2 Mg1 58.42(4) . . ?
N8 Mg2 Mg1 131.27(6) . . ?
O60 Mg2 Mg1 120.23(5) . . ?
C1 N1 C11 117.68(15) . . ?
C1 N1 Mg1 126.07(12) . . ?
C11 N1 Mg1 116.10(12) . . ?
N1 C1 C2 124.14(16) . . ?
N1 C1 C4 119.86(18) . . ?
C2 C1 C4 115.98(17) . . ?
C1 C2 C3 129.20(18) . . ?
N3 C3 C2 121.54(18) . . ?
N3 C3 C5 121.40(17) . . ?
C2 C3 C5 117.07(17) . . ?
C3 N3 N6 118.10(15) . . ?
C3 N3 Mg1 128.90(13) . . ?
N6 N3 Mg1 110.70(11) . . ?
C6 N6 N3 116.90(15) . . ?
C6 N6 Mg2 128.36(13) . . ?
N3 N6 Mg2 109.61(12) . . ?
N6 C6 C7 121.20(19) . . ?
N6 C6 C9 121.99(18) . . ?
C7 C6 C9 116.81(19) . . ?
C8 C7 C6 128.7(2) . . ?
N8 C8 C7 126.14(19) . . ?
N8 C8 C10 120.4(2) . . ?
C7 C8 C10 113.5(2) . . ?
C8 N8 C23 115.76(19) . . ?
C8 N8 Mg2 124.22(13) . . ?
C23 N8 Mg2 119.82(16) . . ?
C16 C11 C12 121.05(18) . . ?
C16 C11 N1 119.71(15) . . ?
C12 C11 N1 119.14(18) . . ?
C13 C12 C11 117.68(19) . . ?
C13 C12 C17 121.11(17) . . ?
C11 C12 C17 121.20(18) . . ?
C14 C13 C12 121.84(18) . . ?
C13 C14 C15 119.9(2) . . ?
C14 C15 C16 120.9(2) . . ?
C15 C16 C11 118.66(17) . . ?
C15 C16 C20 119.94(19) . . ?
C11 C16 C20 121.37(18) . . ?
C12 C17 C18 112.95(19) . . ?
C12 C17 C19 114.06(18) . . ?
C18 C17 C19 108.50(18) . . ?
C22 C20 C16 109.84(18) . . ?
C22 C20 C21 111.9(2) . . ?
C16 C20 C21 112.57(17) . . ?
C28 C23 C24 120.7(3) . . ?
C28 C23 N8 119.5(3) . . ?
C24 C23 N8 119.8(3) . . ?
C25 C24 C23 117.9(4) . . ?
C25 C24 C29 119.1(3) . . ?
C23 C24 C29 123.0(2) . . ?
C26 C25 C24 121.2(4) . . ?
C27 C26 C25 120.7(3) . . ?
C26 C27 C28 121.2(4) . . ?
C27 C28 C23 118.2(4) . . ?
C27 C28 C32 120.4(3) . . ?
C23 C28 C32 121.3(3) . . ?
C24 C29 C31 112.7(3) . . ?
C24 C29 C30 112.1(4) . . ?
C31 C29 C30 108.1(3) . . ?
C28 C32 C34 114.4(3) . . ?
C28 C32 C33 113.4(4) . . ?
C34 C32 C33 110.0(4) . . ?
C41 O40 Mg2 121.97(12) . . ?
C41 O40 Mg1 105.47(11) . . ?
Mg2 O40 Mg1 115.02(7) . . ?
C42 C41 O40 120.16(18) . . ?
C42 C41 Mg1 74.74(12) . . ?
O40 C41 Mg1 45.44(8) . . ?
C41 C42 N43 122.38(19) . . ?
C41 C42 Mg1 76.83(13) . . ?
N43 C42 Mg1 45.71(9) . . ?
C42 N43 C44 114.57(16) . . ?
C42 N43 Mg1 104.58(12) . . ?
C44 N43 Mg1 139.40(13) . . ?
C49 C44 C45 119.70(19) . . ?
C49 C44 N43 121.01(19) . . ?
C45 C44 N43 119.3(2) . . ?
C46 C45 C44 119.0(2) . . ?
C46 C45 C50 120.9(2) . . ?
C44 C45 C50 120.1(2) . . ?
C47 C46 C45 121.2(2) . . ?
C46 C47 C48 119.8(2) . . ?
C47 C48 C49 120.9(3) . . ?
C48 C49 C44 119.3(2) . . ?
C48 C49 C51 119.1(2) . . ?
C44 C49 C51 121.49(18) . . ?
C64 O60 C61 105.3(3) . . ?
C64' O60 C61' 106.5(8) . . ?
C64' O60 Mg2 126.4(9) . . ?
C64 O60 Mg2 120.8(2) . . ?
C61 O60 Mg2 129.6(3) . . ?
C61' O60 Mg2 123.2(7) . . ?
O60 C61 C62 108.3(4) . . ?
C63 C62 C61 107.7(3) . . ?
C62 C63 C64 106.2(3) . . ?
O60 C64 C63 108.8(3) . . ?
O60 C61' C62' 107.4(7) . . ?
C63' C62' C61' 107.0(7) . . ?
C62' C63' C64' 106.8(8) . . ?
O60 C64' C63' 107.1(9) . . ?
C71 O70 C74 105.6(2) . . ?
C71 O70 Mg2 131.9(2) . . ?
C74 O70 Mg2 122.55(15) . . ?
O70 C71 C72 107.1(3) . . ?
C71 C72 C73 106.3(3) . . ?
C72 C73 C74 105.6(3) . . ?
O70 C74 C73 104.2(2) . . ?

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.043



#===END



####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2308759'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H93 Mg2 N5, C4 H10 O'
_chemical_formula_sum            'C71 H103 Mg2 N5 O'
_chemical_formula_weight         1091.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.2454(3)
_cell_length_b                   14.1302(4)
_cell_length_c                   20.6959(5)
_cell_angle_alpha                78.593(2)
_cell_angle_beta                 85.703(2)
_cell_angle_gamma                73.328(3)
_cell_volume                     3362.09(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16716
_cell_measurement_theta_min      3.7450
_cell_measurement_theta_max      73.4710

_exptl_crystal_description       tablets
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.645
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            60093
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.322
_diffrn_reflns_theta_max         73.796
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13374
_reflns_number_gt                9573
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²+0.4947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13374
_refine_ls_number_parameters     740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.66902(5) 0.23450(4) 0.26194(3) 0.02994(14) Uani 1 1 d . . . . .
Mg2 Mg 0.57382(5) 0.48249(4) 0.23666(3) 0.03296(15) Uani 1 1 d . . . . .
H1 H 0.5661(18) 0.3522(16) 0.2337(10) 0.040(6) Uiso 1 1 d . . . . .
N1 N 0.63425(12) 0.12209(11) 0.33347(7) 0.0307(3) Uani 1 1 d . . . . .
C1 C 0.57304(15) 0.06593(14) 0.31792(9) 0.0334(4) Uani 1 1 d . . . . .
C2 C 0.55617(16) 0.05910(14) 0.25265(9) 0.0354(4) Uani 1 1 d . . . . .
H2A H 0.498091 0.029021 0.247306 0.042 Uiso 1 1 calc R U . . .
C3 C 0.61246(15) 0.09014(14) 0.19459(9) 0.0335(4) Uani 1 1 d . . . . .
N3 N 0.68284(12) 0.14810(11) 0.18934(7) 0.0317(3) Uani 1 1 d . . . . .
C4 C 0.51802(18) 0.00388(16) 0.37080(10) 0.0419(4) Uani 1 1 d . . . . .
H4A H 0.575131 -0.037457 0.403183 0.063 Uiso 1 1 calc R U . . .
H4B H 0.486549 -0.039780 0.350855 0.063 Uiso 1 1 calc R U . . .
H4C H 0.456571 0.048502 0.392773 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5907(2) 0.05113(19) 0.13496(10) 0.0502(5) Uani 1 1 d . . . . .
H5A H 0.582990 0.104405 0.095855 0.075 Uiso 1 1 calc R U . . .
H5B H 0.520252 0.030367 0.142288 0.075 Uiso 1 1 calc R U . . .
H5C H 0.654648 -0.006578 0.128226 0.075 Uiso 1 1 calc R U . . .
C6 C 0.66208(16) 0.10728(13) 0.40190(8) 0.0329(4) Uani 1 1 d . . . . .
C7 C 0.76998(16) 0.04347(14) 0.42249(9) 0.0357(4) Uani 1 1 d . . . . .
C8 C 0.79708(18) 0.02934(15) 0.48884(10) 0.0421(5) Uani 1 1 d . . . . .
H8A H 0.869377 -0.013237 0.503718 0.050 Uiso 1 1 calc R U . . .
C9 C 0.72109(19) 0.07589(16) 0.53289(9) 0.0439(5) Uani 1 1 d . . . . .
H9A H 0.741003 0.064634 0.577820 0.053 Uiso 1 1 calc R U . . .
C10 C 0.61557(18) 0.13917(15) 0.51218(9) 0.0395(4) Uani 1 1 d . . . . .
H10A H 0.563914 0.171406 0.542961 0.047 Uiso 1 1 calc R U . . .
C11 C 0.58450(16) 0.15595(14) 0.44629(9) 0.0352(4) Uani 1 1 d . . . . .
C12 C 0.85346(17) -0.01141(15) 0.37508(10) 0.0412(4) Uani 1 1 d . . . . .
H12A H 0.840443 0.031646 0.330238 0.049 Uiso 1 1 calc R U . . .
C13 C 0.97824(17) -0.02970(17) 0.39137(11) 0.0466(5) Uani 1 1 d . . . . .
H13A H 0.990816 0.033332 0.397576 0.070 Uiso 1 1 calc R U . . .
H13B H 1.027128 -0.054277 0.355054 0.070 Uiso 1 1 calc R U . . .
H13C H 0.996871 -0.079901 0.431939 0.070 Uiso 1 1 calc R U . . .
C14 C 0.8314(2) -0.1114(2) 0.37138(15) 0.0643(7) Uani 1 1 d . . . . .
H14A H 0.840763 -0.154521 0.415087 0.096 Uiso 1 1 calc R U . . .
H14B H 0.885758 -0.144730 0.340113 0.096 Uiso 1 1 calc R U . . .
H14C H 0.753510 -0.098888 0.356582 0.096 Uiso 1 1 calc R U . . .
C15 C 0.46960(17) 0.22870(15) 0.42424(9) 0.0395(4) Uani 1 1 d . . . . .
H15A H 0.454677 0.218454 0.379633 0.047 Uiso 1 1 calc R U . . .
C16 C 0.37074(19) 0.21087(19) 0.47003(11) 0.0512(5) Uani 1 1 d . . . . .
H16A H 0.380163 0.225373 0.513341 0.077 Uiso 1 1 calc R U . . .
H16B H 0.370043 0.140643 0.474837 0.077 Uiso 1 1 calc R U . . .
H16C H 0.298620 0.255167 0.451281 0.077 Uiso 1 1 calc R U . . .
C17 C 0.4747(2) 0.33670(17) 0.41747(12) 0.0529(5) Uani 1 1 d . . . . .
H17A H 0.402464 0.382920 0.400183 0.079 Uiso 1 1 calc R U . . .
H17B H 0.537256 0.347297 0.387127 0.079 Uiso 1 1 calc R U . . .
H17C H 0.487625 0.349349 0.460760 0.079 Uiso 1 1 calc R U . . .
C18 C 0.74984(16) 0.15824(14) 0.12981(9) 0.0355(4) Uani 1 1 d . . . . .
C19 C 0.71492(18) 0.24262(15) 0.07948(9) 0.0419(5) Uani 1 1 d . . . . .
C20 C 0.7876(2) 0.25423(19) 0.02532(11) 0.0578(6) Uani 1 1 d . . . . .
H20A H 0.765470 0.311850 -0.008491 0.069 Uiso 1 1 calc R U . . .
C21 C 0.8904(2) 0.1845(2) 0.01955(12) 0.0627(7) Uani 1 1 d . . . . .
H21A H 0.939478 0.194710 -0.017359 0.075 Uiso 1 1 calc R U . . .
C22 C 0.9223(2) 0.0990(2) 0.06798(12) 0.0551(6) Uani 1 1 d . . . . .
H22A H 0.992506 0.049976 0.063179 0.066 Uiso 1 1 calc R U . . .
C23 C 0.85379(17) 0.08379(16) 0.12313(10) 0.0422(5) Uani 1 1 d . . . . .
C24 C 0.59819(19) 0.31804(16) 0.08139(10) 0.0469(5) Uani 1 1 d . . . . .
H24A H 0.560310 0.298071 0.124368 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5236(3) 0.3143(2) 0.02620(13) 0.0720(8) Uani 1 1 d . . . . .
H25A H 0.447371 0.360152 0.029960 0.108 Uiso 1 1 calc R U . . .
H25B H 0.517792 0.245625 0.030025 0.108 Uiso 1 1 calc R U . . .
H25C H 0.558081 0.334569 -0.016681 0.108 Uiso 1 1 calc R U . . .
C26 C 0.6049(3) 0.42503(18) 0.07776(14) 0.0679(7) Uani 1 1 d . . . . .
H26A H 0.653761 0.426227 0.112799 0.102 Uiso 1 1 calc R U . . .
H26B H 0.528231 0.469234 0.083370 0.102 Uiso 1 1 calc R U . . .
H26C H 0.636912 0.448416 0.034773 0.102 Uiso 1 1 calc R U . . .
C27 C 0.88959(18) -0.01304(17) 0.17400(11) 0.0486(5) Uani 1 1 d . . . . .
H27A H 0.829843 -0.010021 0.209826 0.058 Uiso 1 1 calc R U . . .
C28 C 1.0028(2) -0.0257(2) 0.20521(15) 0.0710(8) Uani 1 1 d . . . . .
H28A H 1.062574 -0.027162 0.170860 0.107 Uiso 1 1 calc R U . . .
H28B H 1.022445 -0.088847 0.237273 0.107 Uiso 1 1 calc R U . . .
H28C H 0.996357 0.030683 0.227597 0.107 Uiso 1 1 calc R U . . .
C29 C 0.8985(3) -0.1065(2) 0.14430(17) 0.0869(10) Uani 1 1 d . . . . .
H29A H 0.958066 -0.112160 0.109772 0.130 Uiso 1 1 calc R U . . .
H29B H 0.825297 -0.100330 0.125252 0.130 Uiso 1 1 calc R U . . .
H29C H 0.917731 -0.166625 0.178925 0.130 Uiso 1 1 calc R U . . .
N31 N 0.62231(13) 0.61081(12) 0.19011(8) 0.0355(3) Uani 1 1 d . . . . .
C31 C 0.55151(16) 0.69317(14) 0.15709(9) 0.0369(4) Uani 1 1 d . . . . .
C32 C 0.43373(16) 0.70600(14) 0.15199(10) 0.0374(4) Uani 1 1 d . . . . .
H32A H 0.395997 0.760977 0.119525 0.045 Uiso 1 1 calc R U . . .
N33 N 0.40172(13) 0.56224(11) 0.22824(8) 0.0340(3) Uani 1 1 d . . . . .
C33 C 0.36439(15) 0.65028(14) 0.18735(9) 0.0344(4) Uani 1 1 d . . . . .
C34 C 0.59114(19) 0.78290(16) 0.12313(13) 0.0513(5) Uani 1 1 d . . . . .
H34A H 0.658636 0.784297 0.145141 0.077 Uiso 1 1 calc R U . . .
H34B H 0.530110 0.844749 0.125364 0.077 Uiso 1 1 calc R U . . .
H34C H 0.610346 0.777811 0.076884 0.077 Uiso 1 1 calc R U . . .
C35 C 0.23754(16) 0.70047(16) 0.17880(11) 0.0433(5) Uani 1 1 d . . . . .
H35A H 0.197778 0.649185 0.179422 0.065 Uiso 1 1 calc R U . . .
H35B H 0.224937 0.747531 0.136599 0.065 Uiso 1 1 calc R U . . .
H35C H 0.208064 0.737095 0.214867 0.065 Uiso 1 1 calc R U . . .
C36 C 0.73710(16) 0.61386(14) 0.20003(10) 0.0385(4) Uani 1 1 d . . . . .
C37 C 0.76168(17) 0.62802(14) 0.26274(11) 0.0419(5) Uani 1 1 d . . . . .
C38 C 0.87342(19) 0.62601(17) 0.27453(13) 0.0527(6) Uani 1 1 d . . . . .
H38A H 0.891384 0.635052 0.316356 0.063 Uiso 1 1 calc R U . . .
C39 C 0.9573(2) 0.6113(2) 0.22703(14) 0.0617(7) Uani 1 1 d . . . . .
H39A H 1.032969 0.608898 0.236393 0.074 Uiso 1 1 calc R U . . .
C40 C 0.93249(19) 0.5999(2) 0.16582(13) 0.0582(6) Uani 1 1 d . . . . .
H40A H 0.991008 0.591951 0.132850 0.070 Uiso 1 1 calc R U . . .
C41 C 0.82266(17) 0.59991(16) 0.15099(11) 0.0451(5) Uani 1 1 d . . . . .
C42 C 0.66957(19) 0.64678(17) 0.31572(11) 0.0474(5) Uani 1 1 d . . . . .
H42A H 0.616862 0.605718 0.311899 0.057 Uiso 1 1 calc R U . . .
C43 C 0.7148(2) 0.6150(2) 0.38587(13) 0.0645(7) Uani 1 1 d . . . . .
H43A H 0.765141 0.546173 0.391616 0.097 Uiso 1 1 calc R U . . .
H43B H 0.650712 0.617748 0.417464 0.097 Uiso 1 1 calc R U . . .
H43C H 0.757538 0.660561 0.393522 0.097 Uiso 1 1 calc R U . . .
C44 C 0.5991(2) 0.7568(2) 0.30467(15) 0.0674(7) Uani 1 1 d . . . . .
H44A H 0.648620 0.799564 0.306895 0.101 Uiso 1 1 calc R U . . .
H44B H 0.539098 0.766372 0.338835 0.101 Uiso 1 1 calc R U . . .
H44C H 0.564240 0.775156 0.261194 0.101 Uiso 1 1 calc R U . . .
C45 C 0.80208(19) 0.58707(17) 0.08173(11) 0.0503(5) Uani 1 1 d . . . . .
H45A H 0.719101 0.593808 0.078147 0.060 Uiso 1 1 calc R U . . .
C46 C 0.8337(2) 0.6677(2) 0.02822(13) 0.0679(7) Uani 1 1 d . . . . .
H46A H 0.795395 0.734465 0.038114 0.102 Uiso 1 1 calc R U . . .
H46B H 0.809468 0.662902 -0.014797 0.102 Uiso 1 1 calc R U . . .
H46C H 0.916457 0.657083 0.027248 0.102 Uiso 1 1 calc R U . . .
C47 C 0.8699(2) 0.4828(2) 0.06863(14) 0.0663(7) Uani 1 1 d . . . . .
H47A H 0.853568 0.476197 0.024355 0.099 Uiso 1 1 calc R U . . .
H47B H 0.847780 0.430904 0.101376 0.099 Uiso 1 1 calc R U . . .
H47C H 0.951615 0.474771 0.071802 0.099 Uiso 1 1 calc R U . . .
C48 C 0.31716(15) 0.52359(14) 0.26826(10) 0.0361(4) Uani 1 1 d . . . . .
C49 C 0.28046(16) 0.44631(15) 0.25067(11) 0.0422(5) Uani 1 1 d . . . . .
C50 C 0.20132(19) 0.40862(17) 0.29192(12) 0.0514(5) Uani 1 1 d . . . . .
H50A H 0.176178 0.356301 0.280815 0.062 Uiso 1 1 calc R U . . .
C51 C 0.15854(19) 0.44531(19) 0.34846(13) 0.0553(6) Uani 1 1 d . . . . .
H51A H 0.104808 0.418262 0.375825 0.066 Uiso 1 1 calc R U . . .
C52 C 0.19408(19) 0.52133(17) 0.36504(12) 0.0501(5) Uani 1 1 d . . . . .
H52A H 0.164225 0.546532 0.403922 0.060 Uiso 1 1 calc R U . . .
C53 C 0.27336(17) 0.56202(15) 0.32563(10) 0.0415(4) Uani 1 1 d . . . . .
C54 C 0.32092(18) 0.40674(16) 0.18752(12) 0.0467(5) Uani 1 1 d . . . . .
H54A H 0.396467 0.419822 0.175066 0.056 Uiso 1 1 calc R U . . .
C55 C 0.2405(3) 0.4615(3) 0.13020(15) 0.0861(11) Uani 1 1 d . . . . .
H55A H 0.165149 0.450643 0.140933 0.129 Uiso 1 1 calc R U . . .
H55B H 0.271213 0.435187 0.090188 0.129 Uiso 1 1 calc R U . . .
H55C H 0.233631 0.533607 0.122858 0.129 Uiso 1 1 calc R U . . .
C56 C 0.3385(3) 0.2942(2) 0.19480(18) 0.0767(9) Uani 1 1 d . . . . .
H56A H 0.383189 0.259083 0.234157 0.115 Uiso 1 1 calc R U . . .
H56B H 0.379322 0.270921 0.155779 0.115 Uiso 1 1 calc R U . . .
H56C H 0.264223 0.279962 0.199153 0.115 Uiso 1 1 calc R U . . .
C57 C 0.3099(2) 0.64547(16) 0.34642(11) 0.0472(5) Uani 1 1 d . . . . .
H57A H 0.354016 0.674301 0.308889 0.057 Uiso 1 1 calc R U . . .
C58 C 0.3878(2) 0.6050(2) 0.40615(13) 0.0612(6) Uani 1 1 d . . . . .
H58A H 0.347398 0.573705 0.443110 0.092 Uiso 1 1 calc R U . . .
H58B H 0.409128 0.660533 0.418762 0.092 Uiso 1 1 calc R U . . .
H58C H 0.456634 0.554982 0.394775 0.092 Uiso 1 1 calc R U . . .
C59 C 0.2078(2) 0.73046(19) 0.36214(13) 0.0633(7) Uani 1 1 d . . . . .
H59A H 0.157227 0.755600 0.324273 0.095 Uiso 1 1 calc R U . . .
H59B H 0.234860 0.785173 0.371473 0.095 Uiso 1 1 calc R U . . .
H59C H 0.165994 0.705016 0.400743 0.095 Uiso 1 1 calc R U . . .
C60 C 0.73067(18) 0.40174(15) 0.29363(11) 0.0425(5) Uani 1 1 d . . . . .
H60A H 0.764378 0.437954 0.316497 0.051 Uiso 1 1 calc R U . . .
N61 N 0.77723(13) 0.30639(11) 0.29639(7) 0.0336(3) Uani 1 1 d . . . . .
C62 C 0.89032(16) 0.26378(14) 0.32397(10) 0.0359(4) Uani 1 1 d . . . . .
C63 C 0.90648(17) 0.25675(15) 0.39138(10) 0.0398(4) Uani 1 1 d . . . . .
C64 C 1.01840(19) 0.21663(16) 0.41423(11) 0.0471(5) Uani 1 1 d . . . . .
H64A H 1.031929 0.211510 0.459568 0.057 Uiso 1 1 calc R U . . .
C65 C 1.10867(18) 0.18464(16) 0.37314(12) 0.0496(5) Uani 1 1 d . . . . .
H65A H 1.183393 0.156948 0.390134 0.060 Uiso 1 1 calc R U . . .
C66 C 1.09084(18) 0.19271(16) 0.30684(11) 0.0459(5) Uani 1 1 d . . . . .
H66A H 1.153650 0.170456 0.278444 0.055 Uiso 1 1 calc R U . . .
C67 C 0.98149(17) 0.23324(15) 0.28122(10) 0.0398(4) Uani 1 1 d . . . . .
C68 C 0.8105(2) 0.29013(18) 0.43823(11) 0.0501(5) Uani 1 1 d . . . . .
H68A H 0.788877 0.363554 0.432969 0.075 Uiso 1 1 calc R U . . .
H68B H 0.834777 0.260080 0.483560 0.075 Uiso 1 1 calc R U . . .
H68C H 0.744961 0.268629 0.428879 0.075 Uiso 1 1 calc R U . . .
C69 C 0.9646(2) 0.2512(2) 0.20784(11) 0.0552(6) Uani 1 1 d . . . . .
H69A H 0.906460 0.220229 0.199042 0.083 Uiso 1 1 calc R U . . .
H69B H 1.036619 0.221344 0.186112 0.083 Uiso 1 1 calc R U . . .
H69C H 0.939659 0.323646 0.190708 0.083 Uiso 1 1 calc R U . . .
O70 O 0.30505(15) -0.01182(12) 0.13519(8) 0.0600(4) Uani 1 1 d . . . . .
C71 C 0.2773(2) 0.02893(19) 0.19247(11) 0.0525(5) Uani 1 1 d . . . . .
H71A H 0.196399 0.069138 0.191711 0.063 Uiso 1 1 calc R U . . .
H71B H 0.325240 0.073736 0.195094 0.063 Uiso 1 1 calc R U . . .
C72 C 0.2969(2) -0.0549(2) 0.25115(12) 0.0616(6) Uani 1 1 d . . . . .
H72A H 0.249322 -0.098962 0.248230 0.092 Uiso 1 1 calc R U . . .
H72B H 0.276880 -0.026803 0.291538 0.092 Uiso 1 1 calc R U . . .
H72C H 0.377401 -0.093602 0.252067 0.092 Uiso 1 1 calc R U . . .
C73 C 0.2793(3) 0.0621(2) 0.07745(12) 0.0658(7) Uani 1 1 d . . . . .
H73A H 0.323083 0.111512 0.075979 0.079 Uiso 1 1 calc R U . . .
H73B H 0.197067 0.098183 0.077262 0.079 Uiso 1 1 calc R U . . .
C74 C 0.3095(4) 0.0125(3) 0.01931(15) 0.1053(13) Uani 1 1 d . . . . .
H74A H 0.291632 0.063277 -0.021050 0.158 Uiso 1 1 calc R U . . .
H74B H 0.265753 -0.036124 0.020997 0.158 Uiso 1 1 calc R U . . .
H74C H 0.391218 -0.022367 0.019510 0.158 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0639(16) . ?
Mg1 N3 2.0846(16) . ?
Mg1 N61 2.1205(16) . ?
Mg1 Mg2 3.3066(8) . ?
Mg2 N33 2.0871(16) . ?
Mg2 N31 2.0999(17) . ?
Mg2 C60 2.221(2) . ?
N1 C1 1.332(2) . ?
N1 C6 1.442(2) . ?
C1 C2 1.408(3) . ?
C1 C4 1.507(3) . ?
C2 C3 1.397(3) . ?
C3 N3 1.334(2) . ?
C3 C5 1.517(3) . ?
N3 C18 1.435(2) . ?
C6 C11 1.401(3) . ?
C6 C7 1.410(2) . ?
C7 C8 1.399(3) . ?
C7 C12 1.518(3) . ?
C8 C9 1.374(3) . ?
C9 C10 1.386(3) . ?
C10 C11 1.399(3) . ?
C11 C15 1.525(3) . ?
C12 C13 1.527(3) . ?
C12 C14 1.529(3) . ?
C15 C17 1.523(3) . ?
C15 C16 1.528(3) . ?
C18 C19 1.404(3) . ?
C18 C23 1.417(3) . ?
C19 C20 1.392(3) . ?
C19 C24 1.521(3) . ?
C20 C21 1.372(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.384(3) . ?
C23 C27 1.526(3) . ?
C24 C26 1.524(3) . ?
C24 C25 1.533(3) . ?
C27 C28 1.523(3) . ?
C27 C29 1.537(4) . ?
N31 C31 1.330(2) . ?
N31 C36 1.450(2) . ?
C31 C32 1.410(3) . ?
C31 C34 1.512(3) . ?
C32 C33 1.392(3) . ?
N33 C33 1.337(2) . ?
N33 C48 1.440(2) . ?
C33 C35 1.519(2) . ?
C36 C41 1.403(3) . ?
C36 C37 1.418(3) . ?
C37 C38 1.399(3) . ?
C37 C42 1.517(3) . ?
C38 C39 1.368(4) . ?
C39 C40 1.375(4) . ?
C40 C41 1.402(3) . ?
C41 C45 1.528(3) . ?
C42 C44 1.528(3) . ?
C42 C43 1.529(3) . ?
C45 C47 1.535(3) . ?
C45 C46 1.537(3) . ?
C48 C53 1.409(3) . ?
C48 C49 1.411(3) . ?
C49 C50 1.394(3) . ?
C49 C54 1.516(3) . ?
C50 C51 1.380(4) . ?
C51 C52 1.377(4) . ?
C52 C53 1.398(3) . ?
C53 C57 1.519(3) . ?
C54 C56 1.521(3) . ?
C54 C55 1.533(3) . ?
C57 C59 1.530(3) . ?
C57 C58 1.533(3) . ?
C60 N61 1.295(2) . ?
N61 C62 1.453(2) . ?
C62 C67 1.393(3) . ?
C62 C63 1.404(3) . ?
C63 C64 1.403(3) . ?
C63 C68 1.495(3) . ?
C64 C65 1.369(3) . ?
C65 C66 1.383(3) . ?
C66 C67 1.396(3) . ?
C67 C69 1.510(3) . ?
O70 C71 1.396(3) . ?
O70 C73 1.411(3) . ?
C71 C72 1.499(3) . ?
C73 C74 1.481(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
N1 Mg1 N3 91.39(6) . . ?
N1 Mg1 N61 112.18(6) . . ?
N3 Mg1 N61 134.82(7) . . ?
N1 Mg1 Mg2 133.10(5) . . ?
N3 Mg1 Mg2 124.47(5) . . ?
N61 Mg1 Mg2 65.49(4) . . ?
N33 Mg2 N31 91.01(6) . . ?
N33 Mg2 C60 153.21(8) . . ?
N31 Mg2 C60 98.70(7) . . ?
N33 Mg2 Mg1 124.03(5) . . ?
N31 Mg2 Mg1 140.55(5) . . ?
C60 Mg2 Mg1 58.97(5) . . ?
C1 N1 C6 117.09(15) . . ?
C1 N1 Mg1 119.11(11) . . ?
C6 N1 Mg1 123.45(12) . . ?
N1 C1 C2 123.45(17) . . ?
N1 C1 C4 120.86(16) . . ?
C2 C1 C4 115.69(17) . . ?
C3 C2 C1 129.38(18) . . ?
N3 C3 C2 124.90(16) . . ?
N3 C3 C5 120.00(17) . . ?
C2 C3 C5 115.09(17) . . ?
C3 N3 C18 117.96(15) . . ?
C3 N3 Mg1 117.12(12) . . ?
C18 N3 Mg1 124.22(12) . . ?
C11 C6 C7 121.15(16) . . ?
C11 C6 N1 120.81(15) . . ?
C7 C6 N1 118.03(16) . . ?
C8 C7 C6 118.02(18) . . ?
C8 C7 C12 120.46(17) . . ?
C6 C7 C12 121.48(16) . . ?
C9 C8 C7 121.25(18) . . ?
C8 C9 C10 120.41(17) . . ?
C9 C10 C11 120.54(19) . . ?
C10 C11 C6 118.62(17) . . ?
C10 C11 C15 119.52(17) . . ?
C6 C11 C15 121.83(16) . . ?
C7 C12 C13 113.59(16) . . ?
C7 C12 C14 111.21(19) . . ?
C13 C12 C14 109.48(17) . . ?
C17 C15 C11 109.98(17) . . ?
C17 C15 C16 110.54(18) . . ?
C11 C15 C16 113.08(17) . . ?
C19 C18 C23 120.19(18) . . ?
C19 C18 N3 120.47(16) . . ?
C23 C18 N3 119.30(17) . . ?
C20 C19 C18 118.6(2) . . ?
C20 C19 C24 119.70(19) . . ?
C18 C19 C24 121.65(18) . . ?
C21 C20 C19 121.6(2) . . ?
C20 C21 C22 119.6(2) . . ?
C23 C22 C21 121.3(2) . . ?
C22 C23 C18 118.6(2) . . ?
C22 C23 C27 119.78(19) . . ?
C18 C23 C27 121.63(19) . . ?
C19 C24 C26 112.8(2) . . ?
C19 C24 C25 110.70(19) . . ?
C26 C24 C25 110.3(2) . . ?
C28 C27 C23 112.4(2) . . ?
C28 C27 C29 108.6(2) . . ?
C23 C27 C29 112.0(2) . . ?
C31 N31 C36 117.64(16) . . ?
C31 N31 Mg2 124.12(13) . . ?
C36 N31 Mg2 117.95(12) . . ?
N31 C31 C32 123.63(18) . . ?
N31 C31 C34 122.13(17) . . ?
C32 C31 C34 114.22(17) . . ?
C33 C32 C31 129.78(17) . . ?
C33 N33 C48 116.94(15) . . ?
C33 N33 Mg2 123.02(13) . . ?
C48 N33 Mg2 120.03(11) . . ?
N33 C33 C32 125.07(16) . . ?
N33 C33 C35 120.71(17) . . ?
C32 C33 C35 114.16(16) . . ?
C41 C36 C37 120.51(18) . . ?
C41 C36 N31 122.14(18) . . ?
C37 C36 N31 117.31(18) . . ?
C38 C37 C36 118.3(2) . . ?
C38 C37 C42 120.3(2) . . ?
C36 C37 C42 121.39(17) . . ?
C39 C38 C37 121.3(2) . . ?
C38 C39 C40 120.2(2) . . ?
C39 C40 C41 121.4(2) . . ?
C40 C41 C36 118.3(2) . . ?
C40 C41 C45 118.1(2) . . ?
C36 C41 C45 123.58(19) . . ?
C37 C42 C44 111.2(2) . . ?
C37 C42 C43 113.82(19) . . ?
C44 C42 C43 109.7(2) . . ?
C41 C45 C47 111.33(19) . . ?
C41 C45 C46 111.9(2) . . ?
C47 C45 C46 108.9(2) . . ?
C53 C48 C49 120.44(19) . . ?
C53 C48 N33 119.54(17) . . ?
C49 C48 N33 120.00(18) . . ?
C50 C49 C48 118.2(2) . . ?
C50 C49 C54 119.7(2) . . ?
C48 C49 C54 122.00(19) . . ?
C51 C50 C49 121.7(2) . . ?
C52 C51 C50 119.7(2) . . ?
C51 C52 C53 121.1(2) . . ?
C52 C53 C48 118.8(2) . . ?
C52 C53 C57 118.9(2) . . ?
C48 C53 C57 122.36(19) . . ?
C49 C54 C56 113.4(2) . . ?
C49 C54 C55 112.28(18) . . ?
C56 C54 C55 109.0(2) . . ?
C53 C57 C59 112.2(2) . . ?
C53 C57 C58 111.30(18) . . ?
C59 C57 C58 109.4(2) . . ?
N61 C60 Mg2 121.49(14) . . ?
C60 N61 C62 117.59(16) . . ?
C60 N61 Mg1 112.72(12) . . ?
C62 N61 Mg1 129.65(12) . . ?
C67 C62 C63 121.59(17) . . ?
C67 C62 N61 117.97(16) . . ?
C63 C62 N61 120.41(18) . . ?
C64 C63 C62 117.2(2) . . ?
C64 C63 C68 120.01(19) . . ?
C62 C63 C68 122.77(17) . . ?
C65 C64 C63 121.9(2) . . ?
C64 C65 C66 119.86(19) . . ?
C65 C66 C67 120.7(2) . . ?
C62 C67 C66 118.71(19) . . ?
C62 C67 C69 120.95(17) . . ?
C66 C67 C69 120.2(2) . . ?
C71 O70 C73 112.41(19) . . ?
O70 C71 C72 109.0(2) . . ?
O70 C73 C74 108.9(2) . . ?

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.046



#===END


####################################################################### 
# 
# 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_3_2
_database_code_depnum_ccdc_archive 'CCDC 2308757'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H118 Mg4 N10 O2, 4(C4 H10 O)'
_chemical_formula_sum            'C104 H158 Mg4 N10 O6'
_chemical_formula_weight         1741.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   23.1551(2)
_cell_length_b                   13.13534(12)
_cell_length_c                   33.9649(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.0767(9)
_cell_angle_gamma                90
_cell_volume                     10315.55(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    26076
_cell_measurement_theta_min      3.8450
_cell_measurement_theta_max      73.1460

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             3792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.209
_exptl_absorpt_coefficient_mu    0.754
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            89212
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.824
_diffrn_reflns_theta_max         73.867
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10391
_reflns_number_gt                8324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1041P)²+11.1479P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10391
_refine_ls_number_parameters     588
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1843
_refine_ls_wR_factor_gt          0.1694
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.56668(3) 0.59832(5) 0.24669(2) 0.03827(19) Uani 1 1 d . . . . .
Mg2 Mg 0.50649(3) 0.73198(5) 0.16716(2) 0.02923(16) Uani 1 1 d . . . . .
N1 N 0.64339(7) 0.51692(13) 0.25534(5) 0.0347(4) Uani 1 1 d . . . . .
C1 C 0.69295(9) 0.55213(17) 0.24198(6) 0.0371(4) Uani 1 1 d . . . . .
C2 C 0.69997(9) 0.64494(18) 0.22279(7) 0.0394(5) Uani 1 1 d . . . . .
H2A H 0.738462 0.659737 0.216269 0.047 Uiso 1 1 calc R U . . .
C3 C 0.65907(9) 0.71980(16) 0.21161(6) 0.0348(4) Uani 1 1 d . . . . .
N3 N 0.60556(7) 0.71791(13) 0.22335(5) 0.0325(4) Uani 1 1 d . . . . .
C4 C 0.74778(11) 0.4884(2) 0.24524(9) 0.0574(7) Uani 1 1 d . . . . .
H4A H 0.741266 0.427996 0.261357 0.086 Uiso 1 1 calc R U . . .
H4B H 0.779356 0.528845 0.257599 0.086 Uiso 1 1 calc R U . . .
H4C H 0.758083 0.467181 0.218852 0.086 Uiso 1 1 calc R U . . .
C5 C 0.67795(10) 0.80095(18) 0.18340(7) 0.0439(5) Uani 1 1 d . . . . .
H5A H 0.658433 0.790150 0.157412 0.066 Uiso 1 1 calc R U . . .
H5B H 0.719907 0.797006 0.181148 0.066 Uiso 1 1 calc R U . . .
H5C H 0.667731 0.868249 0.193357 0.066 Uiso 1 1 calc R U . . .
N6 N 0.56642(7) 0.79231(13) 0.20610(5) 0.0325(4) Uani 1 1 d . . . . .
C6 C 0.56568(8) 0.88310(15) 0.22218(6) 0.0315(4) Uani 1 1 d . . . . .
C7 C 0.53138(8) 0.96221(15) 0.20550(6) 0.0325(4) Uani 1 1 d . . . . .
H7A H 0.530760 1.023646 0.220228 0.039 Uiso 1 1 calc R U . . .
C8 C 0.49815(8) 0.96132(14) 0.16994(6) 0.0304(4) Uani 1 1 d . . . . .
N8 N 0.48700(7) 0.87789(12) 0.14798(5) 0.0293(3) Uani 1 1 d . . . . .
C9 C 0.60201(9) 0.90626(18) 0.25946(6) 0.0392(5) Uani 1 1 d . . . . .
H9A H 0.591787 0.859095 0.280334 0.059 Uiso 1 1 calc R U . . .
H9B H 0.594719 0.976330 0.267775 0.059 Uiso 1 1 calc R U . . .
H9C H 0.643045 0.898360 0.254427 0.059 Uiso 1 1 calc R U . . .
C10 C 0.47352(10) 1.06313(16) 0.15641(7) 0.0408(5) Uani 1 1 d . . . . .
H10A H 0.492171 1.084993 0.132606 0.061 Uiso 1 1 calc R U . . .
H10B H 0.480677 1.113769 0.177296 0.061 Uiso 1 1 calc R U . . .
H10C H 0.431778 1.056455 0.150594 0.061 Uiso 1 1 calc R U . . .
C11 C 0.64453(9) 0.41863(16) 0.27435(7) 0.0374(4) Uani 1 1 d . . . . .
C12 C 0.65584(10) 0.41301(18) 0.31538(7) 0.0431(5) Uani 1 1 d . . . . .
C13 C 0.65548(12) 0.3182(2) 0.33369(8) 0.0529(6) Uani 1 1 d . . . . .
H13A H 0.662496 0.313871 0.361456 0.063 Uiso 1 1 calc R U . . .
C14 C 0.64504(11) 0.2302(2) 0.31206(9) 0.0550(6) Uani 1 1 d . . . . .
H14A H 0.645627 0.165852 0.324831 0.066 Uiso 1 1 calc R U . . .
C15 C 0.63382(12) 0.23647(19) 0.27204(9) 0.0544(6) Uani 1 1 d . . . . .
H15A H 0.626160 0.175755 0.257485 0.065 Uiso 1 1 calc R U . . .
C16 C 0.63334(11) 0.32931(18) 0.25211(8) 0.0485(6) Uani 1 1 d D . . . .
C17 C 0.66967(12) 0.5074(2) 0.34048(7) 0.0514(6) Uani 1 1 d . . . . .
H17A H 0.656281 0.568381 0.324891 0.062 Uiso 1 1 calc R U . . .
C18 C 0.63757(15) 0.5062(3) 0.37831(10) 0.0736(9) Uani 1 1 d . . . . .
H18A H 0.596046 0.498127 0.371948 0.110 Uiso 1 1 calc R U . . .
H18B H 0.644432 0.570464 0.392493 0.110 Uiso 1 1 calc R U . . .
H18C H 0.651529 0.449401 0.394914 0.110 Uiso 1 1 calc R U . . .
C19 C 0.73380(16) 0.5193(3) 0.35009(13) 0.0902(13) Uani 1 1 d . . . . .
H19A H 0.748782 0.457805 0.363373 0.135 Uiso 1 1 calc R U . . .
H19B H 0.740488 0.578228 0.367457 0.135 Uiso 1 1 calc R U . . .
H19C H 0.753724 0.529719 0.325669 0.135 Uiso 1 1 calc R U . . .
C20 C 0.62683(19) 0.3305(2) 0.20695(10) 0.0556(10) Uani 0.834(8) 1 d D U P A 1
H20A H 0.623914 0.403046 0.198178 0.067 Uiso 0.834(8) 1 calc R U P A 1
C21 C 0.6791(3) 0.2828(4) 0.18831(13) 0.0902(17) Uani 0.834(8) 1 d D U P A 1
H21A H 0.714368 0.318038 0.197904 0.135 Uiso 0.834(8) 1 calc R U P A 1
H21B H 0.681720 0.210654 0.195509 0.135 Uiso 0.834(8) 1 calc R U P A 1
H21C H 0.674543 0.289198 0.159560 0.135 Uiso 0.834(8) 1 calc R U P A 1
C22 C 0.5717(2) 0.2755(3) 0.19198(15) 0.0838(18) Uani 0.834(8) 1 d D U P A 1
H22A H 0.538220 0.306057 0.203933 0.126 Uiso 0.834(8) 1 calc R U P A 1
H22B H 0.567176 0.281882 0.163231 0.126 Uiso 0.834(8) 1 calc R U P A 1
H22C H 0.574353 0.203338 0.199179 0.126 Uiso 0.834(8) 1 calc R U P A 1
C20' C 0.5986(7) 0.3230(14) 0.2135(4) 0.052(5) Uiso 0.166(8) 1 d D U P A 2
H20B H 0.598597 0.392563 0.201557 0.063 Uiso 0.166(8) 1 calc R U P A 2
C21' C 0.6356(9) 0.2554(16) 0.1882(6) 0.072(6) Uiso 0.166(8) 1 d D U P A 2
H21D H 0.616265 0.246737 0.162085 0.107 Uiso 0.166(8) 1 calc R U P A 2
H21E H 0.673445 0.287448 0.185555 0.107 Uiso 0.166(8) 1 calc R U P A 2
H21F H 0.640909 0.188755 0.200878 0.107 Uiso 0.166(8) 1 calc R U P A 2
C22' C 0.5364(7) 0.2862(15) 0.2115(6) 0.062(5) Uiso 0.166(8) 1 d D U P A 2
H22D H 0.521039 0.287320 0.184035 0.094 Uiso 0.166(8) 1 calc R U P A 2
H22E H 0.534859 0.216603 0.221737 0.094 Uiso 0.166(8) 1 calc R U P A 2
H22F H 0.513123 0.331066 0.227389 0.094 Uiso 0.166(8) 1 calc R U P A 2
C23 C 0.46527(9) 0.89290(14) 0.10792(6) 0.0309(4) Uani 1 1 d . . . . .
C24 C 0.50604(9) 0.89958(16) 0.07850(6) 0.0372(4) Uani 1 1 d . . . . .
C25 C 0.48508(11) 0.90808(19) 0.03933(7) 0.0451(5) Uani 1 1 d . . . . .
H25A H 0.511665 0.912940 0.019059 0.054 Uiso 1 1 calc R U . . .
C26 C 0.42643(12) 0.9095(2) 0.02949(7) 0.0489(6) Uani 1 1 d . . . . .
H26A H 0.413099 0.914535 0.002619 0.059 Uiso 1 1 calc R U . . .
C27 C 0.38721(10) 0.90381(18) 0.05849(7) 0.0431(5) Uani 1 1 d . . . . .
H27A H 0.346988 0.904937 0.051309 0.052 Uiso 1 1 calc R U . . .
C28 C 0.40549(9) 0.89635(15) 0.09834(6) 0.0349(4) Uani 1 1 d . . . . .
C29 C 0.57087(10) 0.8984(2) 0.08901(7) 0.0463(5) Uani 1 1 d . . . . .
H29A H 0.577225 0.857145 0.113603 0.056 Uiso 1 1 calc R U . . .
C30 C 0.59395(13) 1.0054(3) 0.09786(10) 0.0684(8) Uani 1 1 d . . . . .
H30A H 0.583780 1.050209 0.075496 0.103 Uiso 1 1 calc R U . . .
H30B H 0.636112 1.002803 0.102205 0.103 Uiso 1 1 calc R U . . .
H30C H 0.576777 1.031702 0.121565 0.103 Uiso 1 1 calc R U . . .
C31 C 0.60639(12) 0.8500(2) 0.05748(10) 0.0590(7) Uani 1 1 d . . . . .
H31A H 0.590059 0.783293 0.050260 0.088 Uiso 1 1 calc R U . . .
H31B H 0.646467 0.841539 0.067754 0.088 Uiso 1 1 calc R U . . .
H31C H 0.605490 0.893953 0.034145 0.088 Uiso 1 1 calc R U . . .
C32 C 0.36194(9) 0.89058(18) 0.13001(7) 0.0417(5) Uani 1 1 d . . . . .
H32A H 0.382308 0.913046 0.155230 0.050 Uiso 1 1 calc R U . . .
C33 C 0.34212(14) 0.7814(2) 0.13615(11) 0.0703(8) Uani 1 1 d . . . . .
H33A H 0.316741 0.779017 0.158312 0.105 Uiso 1 1 calc R U . . .
H33B H 0.375898 0.737903 0.141892 0.105 Uiso 1 1 calc R U . . .
H33C H 0.320967 0.757170 0.112203 0.105 Uiso 1 1 calc R U . . .
C34 C 0.31040(12) 0.9620(3) 0.12237(9) 0.0614(7) Uani 1 1 d . . . . .
H34A H 0.286334 0.937008 0.099792 0.092 Uiso 1 1 calc R U . . .
H34B H 0.324423 1.030530 0.116663 0.092 Uiso 1 1 calc R U . . .
H34C H 0.287420 0.964176 0.145756 0.092 Uiso 1 1 calc R U . . .
O40 O 0.51643(8) 0.62106(13) 0.29146(5) 0.0509(4) Uani 1 1 d . . . . .
C41 C 0.49926(10) 0.52627(18) 0.30727(7) 0.0425(5) Uani 1 1 d . . . . .
H41A H 0.501426 0.465132 0.292480 0.051 Uiso 1 1 calc R U . . .
C42 C 0.47939(10) 0.52602(16) 0.34471(7) 0.0398(5) Uani 1 1 d . . . . .
H42A H 0.469209 0.462509 0.355787 0.048 Uiso 1 1 calc R U . . .
N43 N 0.47347(8) 0.61118(13) 0.36676(5) 0.0360(4) Uani 1 1 d . . . . .
C44 C 0.44935(10) 0.59757(16) 0.40432(7) 0.0386(5) Uani 1 1 d . . . . .
C45 C 0.39093(11) 0.57014(18) 0.40676(7) 0.0448(5) Uani 1 1 d . . . . .
C46 C 0.36856(12) 0.5590(2) 0.44372(8) 0.0549(6) Uani 1 1 d . . . . .
H46A H 0.329155 0.540245 0.445472 0.066 Uiso 1 1 calc R U . . .
C47 C 0.40237(14) 0.5745(2) 0.47784(8) 0.0612(7) Uani 1 1 d . . . . .
H47A H 0.386235 0.566911 0.502805 0.073 Uiso 1 1 calc R U . . .
C48 C 0.45991(13) 0.6010(2) 0.47556(8) 0.0546(6) Uani 1 1 d . . . . .
H48A H 0.483340 0.610959 0.499071 0.066 Uiso 1 1 calc R U . . .
C49 C 0.48390(11) 0.61346(17) 0.43891(7) 0.0440(5) Uani 1 1 d . . . . .
C50 C 0.35168(11) 0.5544(2) 0.37041(8) 0.0564(6) Uani 1 1 d . . . . .
H50A H 0.351924 0.482369 0.362923 0.085 Uiso 1 1 calc R U . . .
H50B H 0.365378 0.595719 0.348768 0.085 Uiso 1 1 calc R U . . .
H50C H 0.312231 0.574925 0.375915 0.085 Uiso 1 1 calc R U . . .
C51 C 0.54668(11) 0.6402(2) 0.43834(8) 0.0520(6) Uani 1 1 d . . . . .
H51A H 0.558372 0.677976 0.462338 0.078 Uiso 1 1 calc R U . . .
H51B H 0.553157 0.682355 0.415195 0.078 Uiso 1 1 calc R U . . .
H51C H 0.569627 0.577664 0.437130 0.078 Uiso 1 1 calc R U . . .
O60 O 0.62769(10) 0.25052(17) 0.43055(6) 0.0653(5) Uani 1 1 d . . . . .
C61 C 0.67092(14) 0.2011(2) 0.45427(9) 0.0657(8) Uani 1 1 d . . . . .
H61A H 0.666046 0.126385 0.452101 0.079 Uiso 1 1 calc R U . . .
H61B H 0.667601 0.220600 0.482214 0.079 Uiso 1 1 calc R U . . .
C62 C 0.72869(17) 0.2309(3) 0.44100(13) 0.0854(10) Uani 1 1 d . . . . .
H62A H 0.731243 0.213479 0.413098 0.128 Uiso 1 1 calc R U . . .
H62B H 0.758863 0.194566 0.456688 0.128 Uiso 1 1 calc R U . . .
H62C H 0.734036 0.304471 0.444475 0.128 Uiso 1 1 calc R U . . .
C63 C 0.57122(14) 0.2216(2) 0.43936(9) 0.0653(7) Uani 1 1 d . . . . .
H63A H 0.565882 0.230987 0.467862 0.078 Uiso 1 1 calc R U . . .
H63B H 0.564900 0.148875 0.432841 0.078 Uiso 1 1 calc R U . . .
C64 C 0.52861(17) 0.2862(3) 0.41570(12) 0.0826(10) Uani 1 1 d . . . . .
H64A H 0.535831 0.280102 0.387633 0.124 Uiso 1 1 calc R U . . .
H64B H 0.532929 0.357418 0.423887 0.124 Uiso 1 1 calc R U . . .
H64C H 0.489233 0.263097 0.420141 0.124 Uiso 1 1 calc R U . . .
O70 O 0.71729(9) 0.36848(17) 0.02186(6) 0.0644(5) Uani 1 1 d . . . . .
C71 C 0.66986(15) 0.3042(3) 0.02990(11) 0.0747(9) Uani 1 1 d . . . . .
H71A H 0.671419 0.241212 0.013971 0.090 Uiso 1 1 calc R U . . .
H71B H 0.632983 0.339447 0.022780 0.090 Uiso 1 1 calc R U . . .
C72 C 0.6729(2) 0.2782(3) 0.07259(12) 0.0881(11) Uani 1 1 d . . . . .
H72A H 0.708021 0.238731 0.079025 0.132 Uiso 1 1 calc R U . . .
H72B H 0.638883 0.237794 0.078662 0.132 Uiso 1 1 calc R U . . .
H72C H 0.673636 0.340958 0.088214 0.132 Uiso 1 1 calc R U . . .
C73 C 0.71624(15) 0.3981(3) -0.01862(9) 0.0713(9) Uani 1 1 d . . . . .
H73A H 0.678479 0.429555 -0.026388 0.086 Uiso 1 1 calc R U . . .
H73B H 0.721398 0.337547 -0.035419 0.086 Uiso 1 1 calc R U . . .
C74 C 0.76325(17) 0.4717(3) -0.02419(11) 0.0833(10) Uani 1 1 d . . . . .
H74A H 0.800438 0.440556 -0.015985 0.125 Uiso 1 1 calc R U . . .
H74B H 0.757141 0.532483 -0.008221 0.125 Uiso 1 1 calc R U . . .
H74C H 0.763404 0.490858 -0.052068 0.125 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O40 1.9864(18) . ?
Mg1 N3 1.9957(18) . ?
Mg1 N1 2.0804(18) . ?
Mg1 O40 2.281(2) 2_655 ?
Mg1 C41 2.507(2) 2_655 ?
Mg1 C41 2.813(2) . ?
Mg1 Mg1 3.1083(13) 2_655 ?
Mg1 Mg2 3.4521(10) . ?
Mg2 N6 2.0264(18) . ?
Mg2 N43 2.0294(18) 2_655 ?
Mg2 N8 2.0663(17) . ?
Mg2 O40 2.1119(18) 2_655 ?
Mg2 C42 2.757(2) 2_655 ?
Mg2 C41 2.844(2) 2_655 ?
N1 C1 1.339(3) . ?
N1 C11 1.443(3) . ?
C1 C2 1.396(3) . ?
C1 C4 1.520(3) . ?
C2 C3 1.403(3) . ?
C3 N3 1.322(3) . ?
C3 C5 1.514(3) . ?
N3 N6 1.436(2) . ?
N6 C6 1.312(3) . ?
C6 C7 1.408(3) . ?
C6 C9 1.513(3) . ?
C7 C8 1.397(3) . ?
C8 N8 1.343(3) . ?
C8 C10 1.515(3) . ?
N8 C23 1.439(2) . ?
C11 C12 1.406(3) . ?
C11 C16 1.412(3) . ?
C12 C13 1.392(3) . ?
C12 C17 1.529(4) . ?
C13 C14 1.384(4) . ?
C14 C15 1.373(4) . ?
C15 C16 1.395(3) . ?
C16 C20' 1.503(13) . ?
C16 C20 1.533(4) . ?
C17 C19 1.511(5) . ?
C17 C18 1.519(4) . ?
C20 C21 1.529(6) . ?
C20 C22 1.530(5) . ?
C20' C22' 1.518(14) . ?
C20' C21' 1.528(14) . ?
C23 C28 1.405(3) . ?
C23 C24 1.414(3) . ?
C24 C25 1.396(3) . ?
C24 C29 1.524(3) . ?
C25 C26 1.381(4) . ?
C26 C27 1.377(4) . ?
C27 C28 1.400(3) . ?
C28 C32 1.515(3) . ?
C29 C31 1.524(4) . ?
C29 C30 1.527(4) . ?
C32 C33 1.523(4) . ?
C32 C34 1.529(3) . ?
O40 C41 1.421(3) . ?
C41 C42 1.375(3) . ?
C42 N43 1.357(3) . ?
N43 C44 1.431(3) . ?
C44 C49 1.401(3) . ?
C44 C45 1.407(3) . ?
C45 C46 1.391(4) . ?
C45 C50 1.507(4) . ?
C46 C47 1.378(4) . ?
C47 C48 1.384(4) . ?
C48 C49 1.400(4) . ?
C49 C51 1.497(4) . ?
O60 C63 1.409(4) . ?
O60 C61 1.409(4) . ?
C61 C62 1.487(5) . ?
C63 C64 1.501(5) . ?
O70 C71 1.423(4) . ?
O70 C73 1.428(4) . ?
C71 C72 1.488(5) . ?
C73 C74 1.475(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
O40 Mg1 N3 118.74(8) . . ?
O40 Mg1 N1 119.99(8) . . ?
N3 Mg1 N1 93.49(7) . . ?
O40 Mg1 O40 84.50(8) . 2_655 ?
N3 Mg1 O40 93.22(7) . 2_655 ?
N1 Mg1 O40 146.65(7) . 2_655 ?
O40 Mg1 C41 104.93(8) . 2_655 ?
N3 Mg1 C41 106.07(8) . 2_655 ?
N1 Mg1 C41 113.02(8) . 2_655 ?
O40 Mg1 C41 34.12(7) 2_655 2_655 ?
O40 Mg1 C41 28.31(7) . . ?
N3 Mg1 C41 146.64(8) . . ?
N1 Mg1 C41 103.12(7) . . ?
O40 Mg1 C41 88.57(7) 2_655 . ?
C41 Mg1 C41 93.88(8) 2_655 . ?
O40 Mg1 Mg1 47.12(6) . 2_655 ?
N3 Mg1 Mg1 119.99(5) . 2_655 ?
N1 Mg1 Mg1 146.48(5) . 2_655 ?
O40 Mg1 Mg1 39.64(4) 2_655 2_655 ?
C41 Mg1 Mg1 58.97(6) 2_655 2_655 ?
C41 Mg1 Mg1 49.79(5) . 2_655 ?
O40 Mg1 Mg2 107.10(6) . . ?
N3 Mg1 Mg2 57.36(5) . . ?
N1 Mg1 Mg2 132.67(6) . . ?
O40 Mg1 Mg2 36.50(4) 2_655 . ?
C41 Mg1 Mg2 54.24(6) 2_655 . ?
C41 Mg1 Mg2 121.79(5) . . ?
Mg1 Mg1 Mg2 72.28(3) 2_655 . ?
N6 Mg2 N43 120.45(7) . 2_655 ?
N6 Mg2 N8 88.48(7) . . ?
N43 Mg2 N8 126.79(7) 2_655 . ?
N6 Mg2 O40 91.33(7) . 2_655 ?
N43 Mg2 O40 84.93(7) 2_655 2_655 ?
N8 Mg2 O40 142.31(7) . 2_655 ?
N6 Mg2 C42 113.37(7) . 2_655 ?
N43 Mg2 C42 28.02(7) 2_655 2_655 ?
N8 Mg2 C42 152.81(7) . 2_655 ?
O40 Mg2 C42 57.07(7) 2_655 2_655 ?
N6 Mg2 C41 102.35(7) . 2_655 ?
N43 Mg2 C41 56.37(7) 2_655 2_655 ?
N8 Mg2 C41 164.73(7) . 2_655 ?
O40 Mg2 C41 28.79(6) 2_655 2_655 ?
C42 Mg2 C41 28.37(7) 2_655 2_655 ?
N6 Mg2 Mg1 56.95(5) . . ?
N43 Mg2 Mg1 87.22(6) 2_655 . ?
N8 Mg2 Mg1 142.24(5) . . ?
O40 Mg2 Mg1 39.98(6) 2_655 . ?
C42 Mg2 Mg1 64.49(5) 2_655 . ?
C41 Mg2 Mg1 45.68(5) 2_655 . ?
C1 N1 C11 117.72(17) . . ?
C1 N1 Mg1 121.02(14) . . ?
C11 N1 Mg1 121.20(13) . . ?
N1 C1 C2 125.68(18) . . ?
N1 C1 C4 120.9(2) . . ?
C2 C1 C4 113.41(19) . . ?
C1 C2 C3 130.12(19) . . ?
N3 C3 C2 122.35(19) . . ?
N3 C3 C5 120.76(18) . . ?
C2 C3 C5 116.81(19) . . ?
C3 N3 N6 116.44(16) . . ?
C3 N3 Mg1 125.77(14) . . ?
N6 N3 Mg1 114.17(12) . . ?
C6 N6 N3 118.09(16) . . ?
C6 N6 Mg2 127.10(13) . . ?
N3 N6 Mg2 113.28(12) . . ?
N6 C6 C7 121.53(18) . . ?
N6 C6 C9 120.79(18) . . ?
C7 C6 C9 117.68(18) . . ?
C8 C7 C6 127.90(18) . . ?
N8 C8 C7 124.58(17) . . ?
N8 C8 C10 119.59(17) . . ?
C7 C8 C10 115.83(17) . . ?
C8 N8 C23 117.42(15) . . ?
C8 N8 Mg2 123.34(13) . . ?
C23 N8 Mg2 118.99(12) . . ?
C12 C11 C16 120.4(2) . . ?
C12 C11 N1 119.2(2) . . ?
C16 C11 N1 120.4(2) . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 C17 118.8(2) . . ?
C11 C12 C17 122.2(2) . . ?
C14 C13 C12 121.0(2) . . ?
C15 C14 C13 119.6(2) . . ?
C14 C15 C16 122.0(3) . . ?
C15 C16 C11 118.1(2) . . ?
C15 C16 C20' 111.4(7) . . ?
C11 C16 C20' 126.0(7) . . ?
C15 C16 C20 119.5(2) . . ?
C11 C16 C20 122.2(2) . . ?
C19 C17 C18 109.8(3) . . ?
C19 C17 C12 112.2(2) . . ?
C18 C17 C12 111.5(2) . . ?
C21 C20 C22 109.5(4) . . ?
C21 C20 C16 111.9(3) . . ?
C22 C20 C16 111.3(3) . . ?
C16 C20' C22' 121.2(13) . . ?
C16 C20' C21' 103.5(12) . . ?
C22' C20' C21' 110.5(13) . . ?
C28 C23 C24 121.40(18) . . ?
C28 C23 N8 120.90(18) . . ?
C24 C23 N8 117.64(17) . . ?
C25 C24 C23 117.9(2) . . ?
C25 C24 C29 120.8(2) . . ?
C23 C24 C29 121.36(19) . . ?
C26 C25 C24 121.2(2) . . ?
C27 C26 C25 120.3(2) . . ?
C26 C27 C28 121.2(2) . . ?
C27 C28 C23 118.0(2) . . ?
C27 C28 C32 120.77(19) . . ?
C23 C28 C32 121.24(18) . . ?
C31 C29 C24 113.7(2) . . ?
C31 C29 C30 109.0(2) . . ?
C24 C29 C30 111.5(2) . . ?
C28 C32 C33 111.2(2) . . ?
C28 C32 C34 113.1(2) . . ?
C33 C32 C34 111.2(2) . . ?
C41 O40 Mg1 110.18(13) . . ?
C41 O40 Mg2 105.52(13) . 2_655 ?
Mg1 O40 Mg2 142.34(10) . 2_655 ?
C41 O40 Mg1 81.68(13) . 2_655 ?
Mg1 O40 Mg1 93.24(8) . 2_655 ?
Mg2 O40 Mg1 103.53(7) 2_655 2_655 ?
C42 C41 O40 117.8(2) . . ?
C42 C41 Mg1 117.13(16) . 2_655 ?
O40 C41 Mg1 64.20(12) . 2_655 ?
C42 C41 Mg1 154.63(17) . . ?
O40 C41 Mg1 41.52(9) . . ?
Mg1 C41 Mg1 71.24(6) 2_655 . ?
C42 C41 Mg2 72.33(13) . 2_655 ?
O40 C41 Mg2 45.69(10) . 2_655 ?
Mg1 C41 Mg2 80.09(7) 2_655 2_655 ?
Mg1 C41 Mg2 86.59(7) . 2_655 ?
N43 C42 C41 123.8(2) . . ?
N43 C42 Mg2 44.63(10) . 2_655 ?
C41 C42 Mg2 79.30(13) . 2_655 ?
C42 N43 C44 116.41(17) . . ?
C42 N43 Mg2 107.35(14) . 2_655 ?
C44 N43 Mg2 135.71(14) . 2_655 ?
C49 C44 C45 119.8(2) . . ?
C49 C44 N43 119.8(2) . . ?
C45 C44 N43 120.5(2) . . ?
C46 C45 C44 119.1(2) . . ?
C46 C45 C50 119.2(2) . . ?
C44 C45 C50 121.8(2) . . ?
C47 C46 C45 121.4(3) . . ?
C46 C47 C48 119.7(2) . . ?
C47 C48 C49 120.6(3) . . ?
C48 C49 C44 119.5(2) . . ?
C48 C49 C51 118.1(2) . . ?
C44 C49 C51 122.4(2) . . ?
C63 O60 C61 113.1(2) . . ?
O60 C61 C62 109.2(3) . . ?
O60 C63 C64 109.0(3) . . ?
C71 O70 C73 111.9(2) . . ?
O70 C71 C72 109.1(3) . . ?
O70 C73 C74 109.1(3) . . ?

_refine_diff_density_max         1.052
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.054



#===END


