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

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

data_Cj1400
_database_code_depnum_ccdc_archive 'CCDC 1983483'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H88 N2 O'
_chemical_formula_weight         817.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/n'
_space_group_name_Hall           '-P 2yn'

_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'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.2198(7)
_cell_length_b                   10.7700(6)
_cell_length_c                   28.9971(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.100(4)
_cell_angle_gamma                90
_cell_volume                     5036.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3175
_cell_measurement_theta_min      3.2770
_cell_measurement_theta_max      70.8700

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.463
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41363
_diffrn_reflns_av_unetI/netI     0.1404
_diffrn_reflns_av_R_equivalents  0.1874
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         6.554
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9509
_reflns_number_gt                5309
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+1.0683P] 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         9509
_refine_ls_number_parameters     604
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.1945
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.011
_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
O1 O 0.53984(13) 0.3331(2) 0.83458(8) 0.0452(6) Uani 1 1 d . . . . .
N1 N 0.45581(14) 0.8039(2) 0.69430(8) 0.0270(6) Uani 1 1 d . . . . .
C1 C 0.57815(17) 0.6725(3) 0.59217(10) 0.0268(6) Uani 1 1 d . . . . .
H1 H 0.489(2) 0.753(4) 0.6757(14) 0.065(12) Uiso 1 1 d . . . . .
N2 N 0.51547(13) 0.7301(2) 0.61580(8) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.64342(17) 0.7470(3) 0.57918(10) 0.0289(7) Uani 1 1 d . . . . .
C3 C 0.64657(17) 0.8855(3) 0.58849(11) 0.0302(7) Uani 1 1 d . . . . .
H3 H 0.587937 0.915636 0.585441 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6829(2) 0.9125(3) 0.63804(11) 0.0386(8) Uani 1 1 d . . . . .
H4A H 0.740369 0.880442 0.642781 0.046 Uiso 1 1 calc R U . . .
H4B H 0.649998 0.868299 0.659788 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6833(2) 1.0513(3) 0.64899(12) 0.0428(8) Uani 1 1 d . . . . .
H5A H 0.625497 1.080925 0.648788 0.051 Uiso 1 1 calc R U . . .
H5B H 0.711966 1.065197 0.680444 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7267(2) 1.1257(3) 0.61386(12) 0.0421(8) Uani 1 1 d . . . . .
H6A H 0.721585 1.215496 0.620339 0.051 Uiso 1 1 calc R U . . .
H6B H 0.786457 1.104501 0.617077 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6896(2) 1.0989(3) 0.56478(12) 0.0414(8) Uani 1 1 d . . . . .
H7A H 0.720903 1.144751 0.542722 0.050 Uiso 1 1 calc R U . . .
H7B H 0.631455 1.128234 0.560631 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6920(2) 0.9603(3) 0.55414(11) 0.0370(8) Uani 1 1 d . . . . .
H8A H 0.750354 0.932282 0.555792 0.044 Uiso 1 1 calc R U . . .
H8B H 0.665704 0.945121 0.522243 0.044 Uiso 1 1 calc R U . . .
C9 C 0.70726(17) 0.6880(3) 0.55895(10) 0.0302(7) Uani 1 1 d . . . . .
H9 H 0.751289 0.737096 0.549669 0.036 Uiso 1 1 calc R U . . .
C10 C 0.70900(18) 0.5612(3) 0.55188(11) 0.0327(7) Uani 1 1 d . . . . .
C11 C 0.78182(18) 0.5034(3) 0.53031(11) 0.0372(8) Uani 1 1 d . . . . .
H11 H 0.813335 0.573673 0.518001 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8414(2) 0.4384(3) 0.56682(12) 0.0438(8) Uani 1 1 d . . . . .
H12A H 0.812982 0.367120 0.579773 0.053 Uiso 1 1 calc R U . . .
H12B H 0.858176 0.496828 0.592469 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9189(2) 0.3922(4) 0.54585(13) 0.0541(10) Uani 1 1 d . . . . .
H13A H 0.949893 0.463965 0.535156 0.065 Uiso 1 1 calc R U . . .
H13B H 0.955555 0.347565 0.569812 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8946(2) 0.3072(4) 0.50589(14) 0.0583(11) Uani 1 1 d . . . . .
H14A H 0.868366 0.231853 0.517325 0.070 Uiso 1 1 calc R U . . .
H14B H 0.944978 0.281207 0.491935 0.070 Uiso 1 1 calc R U . . .
C15 C 0.8348(2) 0.3689(4) 0.46902(14) 0.0576(10) Uani 1 1 d . . . . .
H15A H 0.817223 0.308142 0.444301 0.069 Uiso 1 1 calc R U . . .
H15B H 0.863061 0.438471 0.454857 0.069 Uiso 1 1 calc R U . . .
C16 C 0.7581(2) 0.4182(3) 0.49016(12) 0.0467(9) Uani 1 1 d . . . . .
H16A H 0.722031 0.463443 0.466073 0.056 Uiso 1 1 calc R U . . .
H16B H 0.726067 0.347378 0.500759 0.056 Uiso 1 1 calc R U . . .
C17 C 0.64397(18) 0.4903(3) 0.56525(10) 0.0304(7) Uani 1 1 d . . . . .
H17 H 0.644155 0.403129 0.560294 0.036 Uiso 1 1 calc R U . . .
C18 C 0.57815(17) 0.5439(3) 0.58586(10) 0.0283(7) Uani 1 1 d . . . . .
C19 C 0.50765(17) 0.4632(3) 0.59880(11) 0.0295(7) Uani 1 1 d . . . . .
H19 H 0.470455 0.516826 0.615698 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4564(2) 0.4129(3) 0.55581(12) 0.0423(8) Uani 1 1 d . . . . .
H20A H 0.492903 0.364904 0.537129 0.051 Uiso 1 1 calc R U . . .
H20B H 0.433281 0.483366 0.536674 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3855(2) 0.3298(3) 0.56766(12) 0.0471(9) Uani 1 1 d . . . . .
H21A H 0.344843 0.380216 0.582704 0.057 Uiso 1 1 calc R U . . .
H21B H 0.356817 0.294657 0.538733 0.057 Uiso 1 1 calc R U . . .
C22 C 0.4164(2) 0.2256(3) 0.59959(14) 0.0494(9) Uani 1 1 d . . . . .
H22A H 0.451595 0.169346 0.583093 0.059 Uiso 1 1 calc R U . . .
H22B H 0.368546 0.177162 0.608292 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4660(2) 0.2741(3) 0.64308(13) 0.0472(9) Uani 1 1 d . . . . .
H23A H 0.488280 0.203195 0.662256 0.057 Uiso 1 1 calc R U . . .
H23B H 0.429154 0.322492 0.661446 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5375(2) 0.3562(3) 0.63125(12) 0.0421(8) Uani 1 1 d . . . . .
H24A H 0.577796 0.305059 0.616248 0.051 Uiso 1 1 calc R U . . .
H24B H 0.566380 0.390725 0.660236 0.051 Uiso 1 1 calc R U . . .
C25 C 0.46024(16) 0.8045(3) 0.59394(10) 0.0262(6) Uani 1 1 d . . . . .
C26 C 0.44851(19) 0.8151(3) 0.54190(11) 0.0376(8) Uani 1 1 d . . . . .
H26A H 0.497652 0.782587 0.529034 0.056 Uiso 1 1 calc R U . . .
H26B H 0.440576 0.902472 0.533090 0.056 Uiso 1 1 calc R U . . .
H26C H 0.399654 0.767130 0.529695 0.056 Uiso 1 1 calc R U . . .
C27 C 0.40924(16) 0.8811(3) 0.61922(10) 0.0281(7) Uani 1 1 d . . . . .
H27 H 0.372427 0.936398 0.601781 0.034 Uiso 1 1 calc R U . . .
C28 C 0.40855(16) 0.8822(3) 0.66660(10) 0.0262(6) Uani 1 1 d . . . . .
C29 C 0.35696(19) 0.9752(3) 0.68929(11) 0.0358(7) Uani 1 1 d . . . . .
H29A H 0.316225 0.931631 0.706015 0.054 Uiso 1 1 calc R U . . .
H29B H 0.328041 1.028947 0.665532 0.054 Uiso 1 1 calc R U . . .
H29C H 0.392929 1.025885 0.711127 0.054 Uiso 1 1 calc R U . . .
C30 C 0.44207(16) 0.7759(3) 0.74121(10) 0.0264(6) Uani 1 1 d . . . . .
C31 C 0.36910(16) 0.7132(3) 0.75015(10) 0.0275(7) Uani 1 1 d . . . . .
C32 C 0.30322(17) 0.6756(3) 0.71156(11) 0.0310(7) Uani 1 1 d . . . . .
H32 H 0.315146 0.721753 0.683083 0.037 Uiso 1 1 calc R U . . .
C33 C 0.21455(17) 0.7095(3) 0.72081(11) 0.0348(7) Uani 1 1 d . . . . .
H33A H 0.200900 0.666623 0.749238 0.042 Uiso 1 1 calc R U . . .
H33B H 0.211039 0.800040 0.726092 0.042 Uiso 1 1 calc R U . . .
C34 C 0.30861(19) 0.5372(3) 0.70064(12) 0.0371(8) Uani 1 1 d . . . . .
H34A H 0.365035 0.517602 0.692674 0.045 Uiso 1 1 calc R U . . .
H34B H 0.298948 0.488434 0.728512 0.045 Uiso 1 1 calc R U . . .
C35 C 0.2453(2) 0.4996(3) 0.66054(13) 0.0462(9) Uani 1 1 d . . . . .
H35A H 0.259452 0.540062 0.631756 0.055 Uiso 1 1 calc R U . . .
H35B H 0.247968 0.408581 0.656029 0.055 Uiso 1 1 calc R U . . .
C36 C 0.15784(19) 0.5356(3) 0.66911(12) 0.0421(8) Uani 1 1 d . . . . .
H36A H 0.119390 0.516225 0.641202 0.051 Uiso 1 1 calc R U . . .
H36B H 0.140708 0.486180 0.695247 0.051 Uiso 1 1 calc R U . . .
C37 C 0.15189(18) 0.6726(3) 0.68025(12) 0.0400(8) Uani 1 1 d . . . . .
H37A H 0.095234 0.691623 0.687964 0.048 Uiso 1 1 calc R U . . .
H37B H 0.161963 0.722040 0.652617 0.048 Uiso 1 1 calc R U . . .
C38 C 0.36002(17) 0.6803(3) 0.79539(10) 0.0318(7) Uani 1 1 d . . . . .
H38 H 0.310041 0.641123 0.801859 0.038 Uiso 1 1 calc R U . . .
C39 C 0.42122(18) 0.7023(3) 0.83183(11) 0.0352(7) Uani 1 1 d . . . . .
C40 C 0.4155(6) 0.6494(6) 0.8808(5) 0.034(2) Uani 0.705(5) 1 d D . P A 1
H40 H 0.471729 0.655382 0.898541 0.041 Uiso 0.705(5) 1 calc R U P A 1
C41 C 0.3558(4) 0.7293(5) 0.90553(16) 0.0381(12) Uani 0.705(5) 1 d D . P A 1
H41A H 0.374414 0.816859 0.905802 0.046 Uiso 0.705(5) 1 calc R U P A 1
H41B H 0.299780 0.725135 0.888378 0.046 Uiso 0.705(5) 1 calc R U P A 1
C42 C 0.3519(4) 0.6853(5) 0.95510(17) 0.0485(15) Uani 0.705(5) 1 d D . P A 1
H42A H 0.406619 0.697577 0.973162 0.058 Uiso 0.705(5) 1 calc R U P A 1
H42B H 0.310625 0.735438 0.969726 0.058 Uiso 0.705(5) 1 calc R U P A 1
C43 C 0.3281(4) 0.5489(6) 0.9562(2) 0.0468(17) Uani 0.705(5) 1 d D . P A 1
H43A H 0.330464 0.520844 0.988829 0.056 Uiso 0.705(5) 1 calc R U P A 1
H43B H 0.270452 0.538500 0.941743 0.056 Uiso 0.705(5) 1 calc R U P A 1
C44 C 0.3857(3) 0.4693(5) 0.93060(17) 0.0469(14) Uani 0.705(5) 1 d D . P A 1
H44A H 0.366532 0.381977 0.930259 0.056 Uiso 0.705(5) 1 calc R U P A 1
H44B H 0.442319 0.472163 0.947144 0.056 Uiso 0.705(5) 1 calc R U P A 1
C45 C 0.3882(3) 0.5142(4) 0.88102(16) 0.0434(13) Uani 0.705(5) 1 d D . P A 1
H45A H 0.332441 0.505787 0.863722 0.052 Uiso 0.705(5) 1 calc R U P A 1
H45B H 0.427255 0.462339 0.865383 0.052 Uiso 0.705(5) 1 calc R U P A 1
C46 C 0.49164(17) 0.7655(3) 0.82201(10) 0.0339(7) Uani 1 1 d . . . . .
H46 H 0.533356 0.783119 0.846664 0.041 Uiso 1 1 calc R U . . .
C47 C 0.50365(17) 0.8041(3) 0.77743(10) 0.0293(7) Uani 1 1 d . . . . .
C48 C 0.58134(17) 0.8762(3) 0.76924(11) 0.0316(7) Uani 1 1 d . . . . .
H48 H 0.579154 0.893746 0.735268 0.038 Uiso 1 1 calc R U . . .
C49 C 0.66052(18) 0.8018(3) 0.78359(12) 0.0415(8) Uani 1 1 d . . . . .
H49A H 0.661993 0.778703 0.816717 0.050 Uiso 1 1 calc R U . . .
H49B H 0.659331 0.724164 0.765240 0.050 Uiso 1 1 calc R U . . .
C50 C 0.73886(19) 0.8743(3) 0.77635(13) 0.0453(9) Uani 1 1 d . . . . .
H50A H 0.788195 0.824220 0.787429 0.054 Uiso 1 1 calc R U . . .
H50B H 0.740401 0.890324 0.742835 0.054 Uiso 1 1 calc R U . . .
C51 C 0.7417(2) 0.9961(4) 0.80212(13) 0.0523(10) Uani 1 1 d . . . . .
H51A H 0.791457 1.043298 0.795476 0.063 Uiso 1 1 calc R U . . .
H51B H 0.746001 0.979949 0.835900 0.063 Uiso 1 1 calc R U . . .
C52 C 0.6641(2) 1.0734(3) 0.78790(14) 0.0532(10) Uani 1 1 d . . . . .
H52A H 0.663200 1.097753 0.754919 0.064 Uiso 1 1 calc R U . . .
H52B H 0.665817 1.150212 0.806756 0.064 Uiso 1 1 calc R U . . .
C53 C 0.5852(2) 1.0002(3) 0.79469(13) 0.0441(9) Uani 1 1 d . . . . .
H53A H 0.582982 0.985122 0.828221 0.053 Uiso 1 1 calc R U . . .
H53B H 0.536111 1.050521 0.783283 0.053 Uiso 1 1 calc R U . . .
C54 C 0.5774(2) 0.4234(3) 0.80805(13) 0.0498(9) Uani 1 1 d . . . . .
H54A H 0.634641 0.397535 0.803711 0.060 Uiso 1 1 calc R U . . .
H54B H 0.580235 0.503952 0.824619 0.060 Uiso 1 1 calc R U . . .
C55 C 0.5282(2) 0.4374(4) 0.76238(14) 0.0638(11) Uani 1 1 d . . . . .
H55A H 0.523197 0.356552 0.746796 0.096 Uiso 1 1 calc R U . . .
H55B H 0.556034 0.496010 0.743327 0.096 Uiso 1 1 calc R U . . .
H55C H 0.472886 0.468745 0.766750 0.096 Uiso 1 1 calc R U . . .
C56 C 0.5811(2) 0.3145(4) 0.87900(13) 0.0547(10) Uani 1 1 d . . . . .
H56A H 0.586266 0.394486 0.895907 0.066 Uiso 1 1 calc R U . . .
H56B H 0.637626 0.282210 0.876483 0.066 Uiso 1 1 calc R U . . .
C57 C 0.5338(2) 0.2241(4) 0.90499(14) 0.0576(10) Uani 1 1 d . . . . .
H57A H 0.478308 0.257284 0.907981 0.086 Uiso 1 1 calc R U . . .
H57B H 0.563034 0.210584 0.935915 0.086 Uiso 1 1 calc R U . . .
H57C H 0.528813 0.145147 0.888133 0.086 Uiso 1 1 calc R U . . .
C40A C 0.4038(8) 0.6845(18) 0.8835(10) 0.030(5) Uani 0.295(5) 1 d D . P A 2
H40A H 0.417838 0.764119 0.900235 0.036 Uiso 0.295(5) 1 calc R U P A 2
C41A C 0.3164(7) 0.6480(14) 0.8925(4) 0.050(4) Uani 0.295(5) 1 d D . P A 2
H41C H 0.277449 0.715414 0.881941 0.060 Uiso 0.295(5) 1 calc R U P A 2
H41D H 0.299545 0.572239 0.874630 0.060 Uiso 0.295(5) 1 calc R U P A 2
C42A C 0.3118(9) 0.6239(18) 0.9438(4) 0.048(4) Uani 0.295(5) 1 d D . P A 2
H42C H 0.324261 0.701735 0.961289 0.058 Uiso 0.295(5) 1 calc R U P A 2
H42D H 0.254634 0.598393 0.948532 0.058 Uiso 0.295(5) 1 calc R U P A 2
C43A C 0.3718(7) 0.5240(15) 0.9626(6) 0.055(5) Uani 0.295(5) 1 d D . P A 2
H43C H 0.356099 0.443799 0.947413 0.067 Uiso 0.295(5) 1 calc R U P A 2
H43D H 0.368991 0.514376 0.996323 0.067 Uiso 0.295(5) 1 calc R U P A 2
C44A C 0.4596(6) 0.5578(12) 0.9537(4) 0.050(3) Uani 0.295(5) 1 d D . P A 2
H44C H 0.497153 0.487902 0.963376 0.060 Uiso 0.295(5) 1 calc R U P A 2
H44D H 0.478034 0.630980 0.972733 0.060 Uiso 0.295(5) 1 calc R U P A 2
C45A C 0.4662(7) 0.5871(11) 0.9027(4) 0.045(3) Uani 0.295(5) 1 d D . P A 2
H45C H 0.522907 0.617069 0.899297 0.054 Uiso 0.295(5) 1 calc R U P A 2
H45D H 0.457138 0.509886 0.884364 0.054 Uiso 0.295(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C56 1.402(4) . ?
O1 C54 1.418(4) . ?
N1 C28 1.346(4) . ?
N1 C30 1.434(4) . ?
N1 H1 0.97(4) . ?
C1 C18 1.397(4) . ?
C1 C2 1.411(4) . ?
C1 N2 1.427(3) . ?
N2 C25 1.314(4) . ?
C2 C9 1.396(4) . ?
C2 C3 1.516(4) . ?
C3 C4 1.522(4) . ?
C3 C8 1.529(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.528(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.526(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.513(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.526(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.382(4) . ?
C9 H9 0.9500 . ?
C10 C17 1.390(4) . ?
C10 C11 1.527(4) . ?
C11 C16 1.500(5) . ?
C11 C12 1.526(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.535(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.496(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.518(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.539(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.402(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.515(4) . ?
C19 C20 1.523(4) . ?
C19 C24 1.533(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.524(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.507(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.515(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.425(4) . ?
C25 C26 1.505(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.375(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.501(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C47 1.403(4) . ?
C30 C31 1.411(4) . ?
C31 C38 1.382(4) . ?
C31 C32 1.518(4) . ?
C32 C34 1.529(4) . ?
C32 C33 1.535(4) . ?
C32 H32 1.0000 . ?
C33 C37 1.523(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.522(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.517(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.516(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.391(4) . ?
C38 H38 0.9500 . ?
C39 C46 1.385(4) . ?
C39 C40 1.541(13) . ?
C39 C40A 1.56(3) . ?
C40 C45 1.523(6) . ?
C40 C41 1.530(6) . ?
C40 H40 1.0000 . ?
C41 C42 1.521(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.520(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.519(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.521(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.391(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.520(4) . ?
C48 C53 1.524(4) . ?
C48 C49 1.534(4) . ?
C48 H48 1.0000 . ?
C49 C50 1.525(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.508(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.528(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.535(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.479(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.493(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C40A C41A 1.521(8) . ?
C40A C45A 1.522(8) . ?
C40A H40A 1.0000 . ?
C41A C42A 1.518(7) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A C43A 1.513(8) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A C44A 1.519(8) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A C45A 1.525(7) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C56 O1 C54 113.9(3) . . ?
C28 N1 C30 124.2(2) . . ?
C28 N1 H1 110(2) . . ?
C30 N1 H1 124(2) . . ?
C18 C1 C2 121.2(2) . . ?
C18 C1 N2 120.3(2) . . ?
C2 C1 N2 118.3(2) . . ?
C25 N2 C1 121.2(2) . . ?
C9 C2 C1 117.7(3) . . ?
C9 C2 C3 120.7(2) . . ?
C1 C2 C3 121.6(2) . . ?
C2 C3 C4 111.0(2) . . ?
C2 C3 C8 114.3(2) . . ?
C4 C3 C8 110.4(2) . . ?
C2 C3 H3 106.9 . . ?
C4 C3 H3 106.9 . . ?
C8 C3 H3 106.9 . . ?
C3 C4 C5 112.1(3) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 111.6(3) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 111.2(3) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 111.2(3) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C3 111.1(3) . . ?
C7 C8 H8A 109.4 . . ?
C3 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C3 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C2 122.7(3) . . ?
C10 C9 H9 118.7 . . ?
C2 C9 H9 118.7 . . ?
C9 C10 C17 118.2(3) . . ?
C9 C10 C11 119.5(3) . . ?
C17 C10 C11 122.2(3) . . ?
C16 C11 C12 110.4(3) . . ?
C16 C11 C10 114.9(3) . . ?
C12 C11 C10 111.3(3) . . ?
C16 C11 H11 106.5 . . ?
C12 C11 H11 106.5 . . ?
C10 C11 H11 106.5 . . ?
C11 C12 C13 111.0(3) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 110.2(3) . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 111.9(3) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 110.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C11 C16 C15 111.6(3) . . ?
C11 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C11 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C10 C17 C18 121.8(3) . . ?
C10 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C1 C18 C17 118.3(3) . . ?
C1 C18 C19 121.7(2) . . ?
C17 C18 C19 119.9(3) . . ?
C18 C19 C20 111.2(2) . . ?
C18 C19 C24 112.7(2) . . ?
C20 C19 C24 110.1(3) . . ?
C18 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C24 C19 H19 107.5 . . ?
C19 C20 C21 112.6(3) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 111.5(3) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 111.6(3) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 111.2(3) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C19 112.0(3) . . ?
C23 C24 H24A 109.2 . . ?
C19 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C19 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N2 C25 C27 120.5(3) . . ?
N2 C25 C26 122.5(2) . . ?
C27 C25 C26 117.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C25 125.8(3) . . ?
C28 C27 H27 117.1 . . ?
C25 C27 H27 117.1 . . ?
N1 C28 C27 121.8(2) . . ?
N1 C28 C29 117.7(3) . . ?
C27 C28 C29 120.5(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C47 C30 C31 120.7(3) . . ?
C47 C30 N1 119.6(2) . . ?
C31 C30 N1 119.5(2) . . ?
C38 C31 C30 118.3(3) . . ?
C38 C31 C32 119.6(3) . . ?
C30 C31 C32 122.1(3) . . ?
C31 C32 C34 111.2(2) . . ?
C31 C32 C33 114.0(2) . . ?
C34 C32 C33 110.1(2) . . ?
C31 C32 H32 107.1 . . ?
C34 C32 H32 107.1 . . ?
C33 C32 H32 107.1 . . ?
C37 C33 C32 111.3(3) . . ?
C37 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C37 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C32 111.7(3) . . ?
C35 C34 H34A 109.3 . . ?
C32 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C32 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 111.9(3) . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C35 111.5(3) . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C33 111.5(3) . . ?
C36 C37 H37A 109.3 . . ?
C33 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C33 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C31 C38 C39 122.6(3) . . ?
C31 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C46 C39 C38 117.7(3) . . ?
C46 C39 C40 120.2(5) . . ?
C38 C39 C40 121.9(5) . . ?
C46 C39 C40A 119.6(8) . . ?
C38 C39 C40A 121.3(7) . . ?
C45 C40 C41 109.7(6) . . ?
C45 C40 C39 113.8(8) . . ?
C41 C40 C39 109.1(6) . . ?
C45 C40 H40 108.0 . . ?
C41 C40 H40 108.0 . . ?
C39 C40 H40 108.0 . . ?
C42 C41 C40 111.1(6) . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C41 110.9(5) . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 111.4(5) . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 111.2(4) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 C40 110.2(6) . . ?
C44 C45 H45A 109.6 . . ?
C40 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
C40 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C39 C46 C47 122.6(3) . . ?
C39 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C46 C47 C30 118.2(3) . . ?
C46 C47 C48 119.9(3) . . ?
C30 C47 C48 122.0(3) . . ?
C47 C48 C53 111.3(2) . . ?
C47 C48 C49 112.0(2) . . ?
C53 C48 C49 109.7(3) . . ?
C47 C48 H48 107.9 . . ?
C53 C48 H48 107.9 . . ?
C49 C48 H48 107.9 . . ?
C50 C49 C48 112.4(3) . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C51 C50 C49 111.1(3) . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 111.1(3) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 C53 111.1(3) . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C48 C53 C52 112.3(3) . . ?
C48 C53 H53A 109.1 . . ?
C52 C53 H53A 109.1 . . ?
C48 C53 H53B 109.1 . . ?
C52 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
O1 C54 C55 109.5(3) . . ?
O1 C54 H54A 109.8 . . ?
C55 C54 H54A 109.8 . . ?
O1 C54 H54B 109.8 . . ?
C55 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O1 C56 C57 109.6(3) . . ?
O1 C56 H56A 109.8 . . ?
C57 C56 H56A 109.8 . . ?
O1 C56 H56B 109.8 . . ?
C57 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C41A C40A C45A 110.7(11) . . ?
C41A C40A C39 117.6(17) . . ?
C45A C40A C39 104.8(14) . . ?
C41A C40A H40A 107.8 . . ?
C45A C40A H40A 107.8 . . ?
C39 C40A H40A 107.8 . . ?
C42A C41A C40A 111.0(15) . . ?
C42A C41A H41C 109.4 . . ?
C40A C41A H41C 109.4 . . ?
C42A C41A H41D 109.4 . . ?
C40A C41A H41D 109.4 . . ?
H41C C41A H41D 108.0 . . ?
C43A C42A C41A 112.2(11) . . ?
C43A C42A H42C 109.2 . . ?
C41A C42A H42C 109.2 . . ?
C43A C42A H42D 109.2 . . ?
C41A C42A H42D 109.2 . . ?
H42C C42A H42D 107.9 . . ?
C42A C43A C44A 110.3(10) . . ?
C42A C43A H43C 109.6 . . ?
C44A C43A H43C 109.6 . . ?
C42A C43A H43D 109.6 . . ?
C44A C43A H43D 109.6 . . ?
H43C C43A H43D 108.1 . . ?
C43A C44A C45A 112.2(10) . . ?
C43A C44A H44C 109.2 . . ?
C45A C44A H44C 109.2 . . ?
C43A C44A H44D 109.2 . . ?
C45A C44A H44D 109.2 . . ?
H44C C44A H44D 107.9 . . ?
C40A C45A C44A 112.7(14) . . ?
C40A C45A H45C 109.1 . . ?
C44A C45A H45C 109.1 . . ?
C40A C45A H45D 109.1 . . ?
C44A C45A H45D 109.1 . . ?
H45C C45A H45D 107.8 . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_Cj1403
_database_code_depnum_ccdc_archive 'CCDC 1983487'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H94 Mg2 N8'
_chemical_formula_weight         1108.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.8246(2)
_cell_length_b                   21.5786(3)
_cell_length_c                   24.2161(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.4930(10)
_cell_angle_gamma                90
_cell_volume                     6516.52(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    36489
_cell_measurement_theta_min      3.4340
_cell_measurement_theta_max      30.8210

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64489
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.316
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11777
_reflns_number_gt                10629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+4.4134P] 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         11777
_refine_ls_number_parameters     905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.23033(4) 0.36663(2) 0.39571(2) 0.02034(13) Uani 1 1 d . . . . .
Mg2 Mg 0.22528(4) 0.29452(2) 0.28742(2) 0.02436(14) Uani 1 1 d . . . . .
N1 N 0.12374(11) 0.37763(6) 0.45104(6) 0.0247(3) Uani 1 1 d . . . . .
N2 N 0.25641(11) 0.46480(6) 0.40308(6) 0.0243(3) Uani 1 1 d . . . . .
N3 N 0.37001(11) 0.33651(6) 0.46328(6) 0.0253(3) Uani 1 1 d . . . . .
N4 N 0.63512(12) 0.27294(7) 0.58727(6) 0.0338(3) Uani 1 1 d . . . . .
N5 N 0.28503(11) 0.20267(6) 0.27796(6) 0.0231(3) Uani 1 1 d . . . . .
N6 N 0.09064(12) 0.27105(9) 0.22161(7) 0.0463(5) Uani 1 1 d . . . . .
N7 N 0.31748(16) 0.33893(7) 0.23097(6) 0.0409(4) Uani 1 1 d . . . . .
N8 N 0.51957(19) 0.41808(8) 0.13632(8) 0.0536(5) Uani 1 1 d . . . . .
C1 C 0.06747(15) 0.42179(9) 0.53369(8) 0.0329(4) Uani 1 1 d . . . . .
H1A H -0.007850 0.430719 0.516016 0.049 Uiso 1 1 calc R U . A 2
H1B H 0.095122 0.453021 0.562804 0.049 Uiso 1 1 calc R U . A 2
H1C H 0.073134 0.380633 0.551243 0.049 Uiso 1 1 calc R U . A 2
C2 C 0.13243(12) 0.42334(8) 0.48883(7) 0.0247(3) Uani 1 1 d . . . B 2
C3 C 0.19655(13) 0.47609(8) 0.48975(7) 0.0255(3) Uani 1 1 d . . . . .
H3 H 0.208748 0.500038 0.523571 0.031 Uiso 1 1 calc R U . B 2
C4 C 0.24519(13) 0.49827(7) 0.44731(7) 0.0254(3) Uani 1 1 d . . . . .
C5 C 0.28176(16) 0.56537(8) 0.45330(8) 0.0364(4) Uani 1 1 d . . . . .
H5A H 0.359902 0.567127 0.458942 0.055 Uiso 1 1 calc R U . . .
H5B H 0.260988 0.584057 0.486026 0.055 Uiso 1 1 calc R U . . .
H5C H 0.248007 0.588221 0.418780 0.055 Uiso 1 1 calc R U . . .
C6 C 0.03683(14) 0.33524(8) 0.44956(8) 0.0315(4) Uani 1 1 d . . . . .
C7 C -0.06507(15) 0.35104(10) 0.41614(8) 0.0374(4) Uani 1 1 d . . . . .
C8 C -0.15096(18) 0.31168(12) 0.41671(9) 0.0518(6) Uani 1 1 d . . . . .
H8 H -0.220637 0.322297 0.395378 0.062 Uiso 1 1 calc R U . . .
C9 C -0.1362(2) 0.25756(13) 0.44777(10) 0.0603(7) Uani 1 1 d . . . . .
H9 H -0.195489 0.231035 0.447449 0.072 Uiso 1 1 calc R U . . .
C10 C -0.0359(2) 0.24184(12) 0.47926(11) 0.0580(6) Uani 1 1 d . . . . .
H10 H -0.026473 0.204000 0.499881 0.070 Uiso 1 1 calc R U . . .
C11 C 0.05290(18) 0.28066(10) 0.48148(10) 0.0452(5) Uani 1 1 d . . . . .
C12 C -0.07809(15) 0.40916(10) 0.38042(9) 0.0430(5) Uani 1 1 d . . . . .
H12A H -0.045894 0.401668 0.347630 0.052 Uiso 1 1 calc R U . . .
H12B H -0.036445 0.442719 0.403373 0.052 Uiso 1 1 calc R U . . .
C13 C -0.19273(17) 0.43205(13) 0.35784(10) 0.0549(6) Uani 1 1 d . . . . .
H13A H -0.234074 0.400502 0.332885 0.082 Uiso 1 1 calc R U . . .
H13B H -0.191756 0.470490 0.336415 0.082 Uiso 1 1 calc R U . . .
H13C H -0.225985 0.439869 0.389736 0.082 Uiso 1 1 calc R U . . .
C14 C 0.1614(2) 0.26457(11) 0.51995(12) 0.0574(6) Uani 1 1 d . . . . .
H14A H 0.206401 0.302366 0.525793 0.069 Uiso 1 1 calc R U . . .
H14B H 0.150360 0.251797 0.557433 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2199(3) 0.21534(14) 0.49848(13) 0.0766(8) Uani 1 1 d . . . . .
H15A H 0.184470 0.175508 0.500756 0.115 Uiso 1 1 calc R U . . .
H15B H 0.293696 0.213592 0.521449 0.115 Uiso 1 1 calc R U . . .
H15C H 0.220774 0.223985 0.458854 0.115 Uiso 1 1 calc R U . . .
C16 C 0.29437(15) 0.49663(7) 0.35962(7) 0.0299(4) Uani 1 1 d . . . . .
C17 C 0.21889(19) 0.51613(9) 0.31076(8) 0.0426(5) Uani 1 1 d . . . . .
C18 C 0.2562(2) 0.54721(10) 0.26874(9) 0.0586(7) Uani 1 1 d . . . . .
H18 H 0.206190 0.560587 0.235468 0.070 Uiso 1 1 calc R U . . .
C19 C 0.3637(2) 0.55905(10) 0.27418(10) 0.0591(7) Uani 1 1 d . . . . .
H19 H 0.386959 0.581341 0.245429 0.071 Uiso 1 1 calc R U . . .
C20 C 0.4373(2) 0.53836(9) 0.32162(9) 0.0470(5) Uani 1 1 d . . . . .
H20 H 0.511520 0.545973 0.325049 0.056 Uiso 1 1 calc R U . . .
C21 C 0.40410(16) 0.50633(8) 0.36470(8) 0.0337(4) Uani 1 1 d . . . . .
C22 C 0.1007(2) 0.50400(11) 0.30337(11) 0.0566(6) Uani 1 1 d . . . . .
H22A H 0.066743 0.503375 0.262228 0.068 Uiso 1 1 calc R U . . .
H22B H 0.091646 0.462276 0.318601 0.068 Uiso 1 1 calc R U . . .
C23 C 0.0420(2) 0.54988(14) 0.33149(14) 0.0781(9) Uani 1 1 d . . . . .
H23A H 0.069713 0.547942 0.372739 0.117 Uiso 1 1 calc R U . . .
H23B H -0.034699 0.539967 0.322079 0.117 Uiso 1 1 calc R U . . .
H23C H 0.052593 0.591708 0.318006 0.117 Uiso 1 1 calc R U . . .
C24 C 0.48831(15) 0.47953(9) 0.41322(8) 0.0374(4) Uani 1 1 d . . . . .
H24A H 0.455436 0.469617 0.445301 0.045 Uiso 1 1 calc R U . . .
H24B H 0.545546 0.510553 0.426488 0.045 Uiso 1 1 calc R U . . .
C25 C 0.53698(17) 0.42073(11) 0.39424(10) 0.0491(5) Uani 1 1 d . . . . .
H25A H 0.480100 0.390292 0.380581 0.074 Uiso 1 1 calc R U . . .
H25B H 0.589771 0.403329 0.426422 0.074 Uiso 1 1 calc R U . . .
H25C H 0.572214 0.430940 0.363588 0.074 Uiso 1 1 calc R U . . .
C26 C 0.39203(13) 0.35747(8) 0.51715(7) 0.0262(3) Uani 1 1 d . . . . .
H26 H 0.345381 0.387710 0.526739 0.031 Uiso 1 1 calc R U . . .
C27 C 0.47734(14) 0.33811(8) 0.55919(7) 0.0275(4) Uani 1 1 d . . . . .
H27 H 0.487277 0.354382 0.596506 0.033 Uiso 1 1 calc R U . . .
C28 C 0.54990(13) 0.29429(7) 0.54706(7) 0.0267(3) Uani 1 1 d . . . . .
C29 C 0.52836(14) 0.27332(9) 0.49056(8) 0.0326(4) Uani 1 1 d . . . . .
H29 H 0.575325 0.244593 0.479072 0.039 Uiso 1 1 calc R U . . .
C30 C 0.43936(14) 0.29441(8) 0.45202(7) 0.0303(4) Uani 1 1 d . . . . .
H30 H 0.425803 0.278017 0.414617 0.036 Uiso 1 1 calc R U . . .
C31 C 0.65732(18) 0.29842(10) 0.64440(8) 0.0440(5) Uani 1 1 d . . . . .
H31A H 0.677030 0.342201 0.643310 0.066 Uiso 1 1 calc R U . . .
H31B H 0.716630 0.275518 0.668714 0.066 Uiso 1 1 calc R U . . .
H31C H 0.593258 0.294699 0.659689 0.066 Uiso 1 1 calc R U . . .
C32 C 0.71939(15) 0.23770(10) 0.57073(9) 0.0421(5) Uani 1 1 d . . . . .
H32A H 0.687477 0.203527 0.545792 0.063 Uiso 1 1 calc R U . . .
H32B H 0.768303 0.220949 0.604706 0.063 Uiso 1 1 calc R U . . .
H32C H 0.759249 0.264830 0.550516 0.063 Uiso 1 1 calc R U . . .
C33 C 0.31742(16) 0.11008(9) 0.22414(9) 0.0375(4) Uani 1 1 d . . . . .
H33A H 0.392225 0.120399 0.225062 0.056 Uiso 1 1 calc R U . . .
H33B H 0.284469 0.090437 0.187764 0.056 Uiso 1 1 calc R U . . .
H33C H 0.314888 0.081468 0.255226 0.056 Uiso 1 1 calc R U . . .
C34 C 0.25652(13) 0.16884(7) 0.23089(7) 0.0262(3) Uani 1 1 d . . . . .
C35 C 0.16948(14) 0.18274(9) 0.18564(8) 0.0341(4) Uani 1 1 d . . . . .
H35 H 0.165430 0.159567 0.151843 0.041 Uiso 1 1 calc R U . . .
C36 C 0.08734(15) 0.22648(11) 0.18369(9) 0.0446(5) Uani 1 1 d . . . . .
C37 C -0.01136(17) 0.21869(14) 0.13523(11) 0.0664(8) Uani 1 1 d . . . . .
H37A H -0.070701 0.202452 0.150139 0.100 Uiso 1 1 calc R U . . .
H37B H 0.004695 0.189665 0.107207 0.100 Uiso 1 1 calc R U . . .
H37C H -0.031656 0.258924 0.117138 0.100 Uiso 1 1 calc R U . . .
C38 C 0.36330(15) 0.17731(8) 0.32424(7) 0.0304(4) Uani 1 1 d . . . . .
C39 C 0.47377(15) 0.18294(9) 0.32757(8) 0.0365(4) Uani 1 1 d . . . . .
C40 C 0.5460(2) 0.15763(11) 0.37481(10) 0.0618(8) Uani 1 1 d . . . . .
H40 H 0.620798 0.160037 0.376967 0.074 Uiso 1 1 calc R U . . .
C41 C 0.5108(4) 0.12948(12) 0.41793(11) 0.0867(13) Uani 1 1 d . . . . .
H41 H 0.560731 0.112603 0.449640 0.104 Uiso 1 1 calc R U . . .
C42 C 0.4026(4) 0.12599(11) 0.41470(10) 0.0797(11) Uani 1 1 d . . . . .
H42 H 0.378797 0.107669 0.445255 0.096 Uiso 1 1 calc R U . . .
C43 C 0.3266(2) 0.14836(9) 0.36822(9) 0.0505(6) Uani 1 1 d . . . . .
C44 C 0.51657(14) 0.21639(9) 0.28343(9) 0.0391(5) Uani 1 1 d . . . . .
H44A H 0.458379 0.221444 0.248800 0.047 Uiso 1 1 calc R U . . .
H44B H 0.573858 0.191166 0.273319 0.047 Uiso 1 1 calc R U . . .
C45 C 0.56166(17) 0.28018(11) 0.30390(12) 0.0582(6) Uani 1 1 d . . . . .
H45A H 0.506384 0.304486 0.316006 0.087 Uiso 1 1 calc R U . . .
H45B H 0.583682 0.301738 0.272862 0.087 Uiso 1 1 calc R U . . .
H45C H 0.623784 0.275168 0.335957 0.087 Uiso 1 1 calc R U . . .
C46 C 0.2085(3) 0.14162(11) 0.36575(12) 0.0689(8) Uani 1 1 d . . . . .
H46A H 0.172607 0.181486 0.353103 0.083 Uiso 1 1 calc R U . . .
H46B H 0.199476 0.133320 0.404567 0.083 Uiso 1 1 calc R U . . .
C47 C 0.1524(3) 0.09032(13) 0.32637(15) 0.0837(10) Uani 1 1 d . . . . .
H47A H 0.153059 0.100583 0.287032 0.126 Uiso 1 1 calc R U . . .
H47B H 0.078072 0.086473 0.329900 0.126 Uiso 1 1 calc R U . . .
H47C H 0.189984 0.050996 0.336907 0.126 Uiso 1 1 calc R U . . .
C48 C -0.0140(6) 0.2963(3) 0.2251(3) 0.0224(13) Uani 0.500(5) 1 d . . P C 1
C48' C 0.0026(6) 0.3157(3) 0.2122(3) 0.0267(15) Uani 0.500(5) 1 d . . P C 2
C49 C -0.0801(5) 0.2764(3) 0.2592(3) 0.0304(13) Uani 0.500(5) 1 d . . P C 1
C49' C -0.0782(6) 0.2926(3) 0.2360(3) 0.0355(13) Uani 0.500(5) 1 d . . P C 2
C50 C -0.1757(4) 0.3074(3) 0.2576(3) 0.0376(12) Uani 0.500(5) 1 d . . P C 1
H50 H -0.221633 0.293414 0.280571 0.045 Uiso 0.500(5) 1 calc R U P C 1
C50' C -0.1698(5) 0.3299(4) 0.2344(3) 0.0403(14) Uani 0.500(5) 1 d . . P C 2
H50A H -0.226335 0.315102 0.250177 0.048 Uiso 0.500(5) 1 calc R U P C 2
C51 C -0.2044(5) 0.3582(4) 0.2231(2) 0.0350(13) Uani 0.500(5) 1 d . . P C 1
H51 H -0.269277 0.379592 0.222744 0.042 Uiso 0.500(5) 1 calc R U P C 1
C51' C -0.1765(6) 0.3879(4) 0.2097(3) 0.0458(16) Uani 0.500(5) 1 d . . P C 2
H51A H -0.238684 0.412415 0.207884 0.055 Uiso 0.500(5) 1 calc R U P C 2
C52 C -0.1387(5) 0.3778(3) 0.1890(3) 0.0454(13) Uani 0.500(5) 1 d . . P C 1
H52 H -0.159112 0.413006 0.165376 0.054 Uiso 0.500(5) 1 calc R U P C 1
C52' C -0.0956(4) 0.4105(3) 0.18799(19) 0.0443(13) Uani 0.500(5) 1 d . . P C 2
H52A H -0.102524 0.450506 0.171245 0.053 Uiso 0.500(5) 1 calc R U P C 2
C53 C -0.0416(4) 0.3469(3) 0.1881(2) 0.0411(12) Uani 0.500(5) 1 d . . P C 1
C53' C -0.0028(5) 0.3764(3) 0.18964(19) 0.0380(14) Uani 0.500(5) 1 d . . P C 2
C54 C -0.0493(4) 0.2219(3) 0.3002(4) 0.0574(16) Uani 0.500(5) 1 d . . P C 1
H54A H 0.003641 0.196360 0.286428 0.069 Uiso 0.500(5) 1 calc R U P C 1
H54B H -0.012204 0.238983 0.337529 0.069 Uiso 0.500(5) 1 calc R U P C 1
C54' C -0.0648(4) 0.2297(4) 0.2658(3) 0.0479(13) Uani 0.500(5) 1 d . . P C 2
H54C H -0.056896 0.197926 0.237550 0.057 Uiso 0.500(5) 1 calc R U P C 2
H54D H 0.003100 0.230492 0.295318 0.057 Uiso 0.500(5) 1 calc R U P C 2
C55 C -0.1347(7) 0.1803(4) 0.3094(4) 0.087(3) Uani 0.500(5) 1 d . . P C 1
H55A H -0.181014 0.202690 0.329566 0.131 Uiso 0.500(5) 1 calc R U P C 1
H55B H -0.102552 0.144565 0.332049 0.131 Uiso 0.500(5) 1 calc R U P C 1
H55C H -0.177484 0.165933 0.272633 0.131 Uiso 0.500(5) 1 calc R U P C 1
C55' C -0.1524(5) 0.2090(4) 0.2933(3) 0.0611(17) Uani 0.500(5) 1 d . . P C 2
H55D H -0.164203 0.240680 0.320138 0.092 Uiso 0.500(5) 1 calc R U P C 2
H55E H -0.131522 0.169952 0.313594 0.092 Uiso 0.500(5) 1 calc R U P C 2
H55F H -0.218676 0.202687 0.264069 0.092 Uiso 0.500(5) 1 calc R U P C 2
C56 C 0.0254(4) 0.3663(3) 0.1467(2) 0.0583(16) Uani 0.500(5) 1 d . . P C 1
H56A H 0.080881 0.334520 0.146240 0.070 Uiso 0.500(5) 1 calc R U P C 1
H56B H -0.021097 0.369335 0.107944 0.070 Uiso 0.500(5) 1 calc R U P C 1
C56' C 0.0801(7) 0.4007(3) 0.1678(4) 0.059(2) Uani 0.500(5) 1 d . . P C 2
H56C H 0.148083 0.391904 0.195796 0.071 Uiso 0.500(5) 1 calc R U P C 2
H56D H 0.071265 0.446287 0.166364 0.071 Uiso 0.500(5) 1 calc R U P C 2
C57 C 0.0773(7) 0.4265(4) 0.1633(4) 0.065(2) Uani 0.500(5) 1 d . . P C 1
H57A H 0.024345 0.455879 0.171218 0.097 Uiso 0.500(5) 1 calc R U P C 1
H57B H 0.106981 0.442538 0.132286 0.097 Uiso 0.500(5) 1 calc R U P C 1
H57C H 0.135256 0.421301 0.197401 0.097 Uiso 0.500(5) 1 calc R U P C 1
C57' C 0.0946(5) 0.3804(2) 0.1108(2) 0.0599(16) Uani 0.500(5) 1 d . . P C 2
H57D H 0.115212 0.336566 0.112445 0.090 Uiso 0.500(5) 1 calc R U P C 2
H57E H 0.150969 0.405340 0.100356 0.090 Uiso 0.500(5) 1 calc R U P C 2
H57F H 0.027203 0.385996 0.082254 0.090 Uiso 0.500(5) 1 calc R U P C 2
C58 C 0.3654(2) 0.39414(9) 0.24385(9) 0.0559(7) Uani 1 1 d . . . . .
H59 H 0.352701 0.415497 0.275963 0.067 Uiso 1 1 calc R U . . .
C59 C 0.4310(3) 0.42178(9) 0.21412(9) 0.0594(7) Uani 1 1 d . . . . .
H60 H 0.461451 0.461186 0.225632 0.071 Uiso 1 1 calc R U . . .
C60 C 0.4536(2) 0.39229(9) 0.16672(8) 0.0439(5) Uani 1 1 d . . . . .
C61 C 0.40264(18) 0.33465(9) 0.15237(8) 0.0402(5) Uani 1 1 d . . . . .
H62 H 0.413664 0.312196 0.120469 0.048 Uiso 1 1 calc R U . . .
C62 C 0.33719(17) 0.31114(9) 0.18459(7) 0.0378(4) Uani 1 1 d . . . . .
H63 H 0.303247 0.272506 0.173448 0.045 Uiso 1 1 calc R U . . .
C63 C 0.5691(3) 0.47801(11) 0.15271(12) 0.0725(8) Uani 1 1 d . . . . .
H64A H 0.513189 0.509745 0.149019 0.109 Uiso 1 1 calc R U . . .
H64B H 0.616984 0.488438 0.127937 0.109 Uiso 1 1 calc R U . . .
H64C H 0.610332 0.476225 0.192208 0.109 Uiso 1 1 calc R U . . .
C64 C 0.5443(2) 0.38549(13) 0.08936(12) 0.0664(7) Uani 1 1 d . . . . .
H65A H 0.573370 0.344539 0.101992 0.100 Uiso 1 1 calc R U . . .
H65B H 0.597409 0.409013 0.074741 0.100 Uiso 1 1 calc R U . . .
H65C H 0.478860 0.380632 0.059263 0.100 Uiso 1 1 calc R U . . .
C65 C 0.8043(8) 0.4416(4) -0.0584(3) 0.055(2) Uani 0.512(4) 1 d . . P D 1
C65' C 0.8994(4) 0.4581(2) -0.0390(2) 0.0525(13) Uani 0.488(4) 1 d . . P D 2
C66 C 0.8213(4) 0.4146(2) -0.0065(2) 0.0549(13) Uani 0.512(4) 1 d . . P D 1
H66 H 0.863445 0.378028 0.000979 0.066 Uiso 0.512(4) 1 calc R U P D 1
C66' C 0.8947(5) 0.4782(3) 0.0148(2) 0.0722(17) Uani 0.488(4) 1 d . . P D 2
H66' H 0.958073 0.478066 0.044340 0.087 Uiso 0.488(4) 1 calc R U P D 2
C67 C 0.7772(4) 0.4402(2) 0.03619(17) 0.0454(11) Uani 0.512(4) 1 d . . P D 1
H67 H 0.788043 0.420634 0.072240 0.055 Uiso 0.512(4) 1 calc R U P D 1
C67' C 0.7990(7) 0.4986(4) 0.0263(3) 0.090(2) Uani 0.488(4) 1 d . . P D 2
H67' H 0.799560 0.512804 0.063462 0.108 Uiso 0.488(4) 1 calc R U P D 2
C68 C 0.7188(5) 0.4931(3) 0.0255(3) 0.0530(14) Uani 0.512(4) 1 d . . P D 1
H68 H 0.688621 0.511405 0.053838 0.064 Uiso 0.512(4) 1 calc R U P D 1
C68' C 0.7075(9) 0.4989(5) -0.0123(6) 0.075(3) Uani 0.488(4) 1 d . . P D 2
H68' H 0.642282 0.511170 -0.003311 0.091 Uiso 0.488(4) 1 calc R U P D 2
C69 C 0.7041(8) 0.5202(4) -0.0287(5) 0.059(2) Uani 0.512(4) 1 d . . P D 1
H69 H 0.662998 0.557133 -0.036461 0.070 Uiso 0.512(4) 1 calc R U P D 1
C69' C 0.7112(9) 0.4806(6) -0.0667(6) 0.076(3) Uani 0.488(4) 1 d . . P D 2
H69' H 0.647577 0.482247 -0.096046 0.092 Uiso 0.488(4) 1 calc R U P D 2
C70 C 0.7442(7) 0.4969(5) -0.0683(4) 0.059(2) Uani 0.512(4) 1 d . . P D 1
H70 H 0.733160 0.516913 -0.104114 0.071 Uiso 0.512(4) 1 calc R U P D 1
C70' C 0.8029(7) 0.4604(4) -0.0789(4) 0.0568(19) Uani 0.488(4) 1 d . . P D 2
H70' H 0.800927 0.447274 -0.116540 0.068 Uiso 0.488(4) 1 calc R U P D 2
C71 C 0.8519(6) 0.4164(3) -0.1052(3) 0.087(2) Uani 0.512(4) 1 d . . P D 1
H71A H 0.929674 0.411956 -0.091285 0.130 Uiso 0.512(4) 1 calc R U P D 1
H71B H 0.836739 0.445016 -0.137539 0.130 Uiso 0.512(4) 1 calc R U P D 1
H71C H 0.820242 0.375847 -0.117304 0.130 Uiso 0.512(4) 1 calc R U P D 1
C71' C 1.0010(5) 0.4375(3) -0.0521(4) 0.094(2) Uani 0.488(4) 1 d . . P D 2
H71D H 1.018658 0.464819 -0.080920 0.141 Uiso 0.488(4) 1 calc R U P D 2
H71E H 0.992908 0.394896 -0.066516 0.141 Uiso 0.488(4) 1 calc R U P D 2
H71F H 1.058621 0.439092 -0.017516 0.141 Uiso 0.488(4) 1 calc R U P D 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 N1 2.1390(14) . ?
Mg1 N2 2.1455(14) . ?
Mg1 N3 2.2229(14) . ?
Mg1 Mg2 3.0368(7) . ?
Mg2 N6 2.1199(16) . ?
Mg2 N5 2.1564(14) . ?
Mg2 N7 2.2226(18) . ?
N1 C2 1.332(2) . ?
N1 C6 1.436(2) . ?
N2 C4 1.327(2) . ?
N2 C16 1.434(2) . ?
N3 C30 1.343(2) . ?
N3 C26 1.347(2) . ?
N4 C28 1.363(2) . ?
N4 C32 1.452(3) . ?
N4 C31 1.454(2) . ?
N5 C34 1.331(2) . ?
N5 C38 1.428(2) . ?
N6 C36 1.324(2) . ?
N6 C48' 1.461(8) . ?
N6 C48 1.469(8) . ?
N7 C58 1.343(3) . ?
N7 C62 1.348(2) . ?
N8 C60 1.363(3) . ?
N8 C64 1.434(3) . ?
N8 C63 1.454(3) . ?
C1 C2 1.516(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.401(2) . ?
C3 C4 1.405(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.519(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.397(3) . ?
C6 C7 1.409(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.510(3) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(3) . ?
C10 H10 0.9500 . ?
C11 C14 1.523(3) . ?
C12 C13 1.526(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.464(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.399(3) . ?
C16 C17 1.407(3) . ?
C17 C18 1.393(3) . ?
C17 C22 1.507(3) . ?
C18 C19 1.378(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.513(3) . ?
C22 C23 1.500(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.531(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.374(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.406(2) . ?
C29 C30 1.372(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.518(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.402(3) . ?
C35 C36 1.407(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.521(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.405(3) . ?
C38 C43 1.407(3) . ?
C39 C40 1.404(3) . ?
C39 C44 1.496(3) . ?
C40 C41 1.372(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(4) . ?
C42 H42 0.9500 . ?
C43 C46 1.509(4) . ?
C44 C45 1.530(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.527(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.382(7) . ?
C48 C53 1.404(8) . ?
C48' C49' 1.392(8) . ?
C48' C53' 1.414(8) . ?
C49 C50 1.389(8) . ?
C49 C54 1.530(8) . ?
C49' C50' 1.416(10) . ?
C49' C54' 1.528(8) . ?
C50 C51 1.375(8) . ?
C50 H50 0.9500 . ?
C50' C51' 1.381(9) . ?
C50' H50A 0.9500 . ?
C51 C52 1.376(9) . ?
C51 H51 0.9500 . ?
C51' C52' 1.358(10) . ?
C51' H51A 0.9500 . ?
C52 C53 1.418(8) . ?
C52 H52 0.9500 . ?
C52' C53' 1.391(6) . ?
C52' H52A 0.9500 . ?
C53 C56 1.523(8) . ?
C53' C56' 1.396(12) . ?
C54 C55 1.474(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54' C55' 1.501(8) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C56 C57 1.473(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56' C57' 1.502(10) . ?
C56' H56C 0.9900 . ?
C56' H56D 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57' H57D 0.9800 . ?
C57' H57E 0.9800 . ?
C57' H57F 0.9800 . ?
C58 C59 1.366(3) . ?
C58 H59 0.9500 . ?
C59 C60 1.401(3) . ?
C59 H60 0.9500 . ?
C60 C61 1.410(3) . ?
C61 C62 1.370(3) . ?
C61 H62 0.9500 . ?
C62 H63 0.9500 . ?
C63 H64A 0.9800 . ?
C63 H64B 0.9800 . ?
C63 H64C 0.9800 . ?
C64 H65A 0.9800 . ?
C64 H65B 0.9800 . ?
C64 H65C 0.9800 . ?
C65 C66 1.354(9) . ?
C65 C70 1.410(15) . ?
C65 C71 1.510(10) . ?
C65' C70' 1.381(10) . ?
C65' C66' 1.388(8) . ?
C65' C71' 1.479(8) . ?
C66 C67 1.402(7) . ?
C66 H66 0.9500 . ?
C66' C67' 1.392(10) . ?
C66' H66' 0.9500 . ?
C67 C68 1.356(8) . ?
C67 H67 0.9500 . ?
C67' C68' 1.318(14) . ?
C67' H67' 0.9500 . ?
C68 C69 1.409(10) . ?
C68 H68 0.9500 . ?
C68' C69' 1.39(2) . ?
C68' H68' 0.9500 . ?
C69 C70 1.291(18) . ?
C69 H69 0.9500 . ?
C69' C70' 1.350(17) . ?
C69' H69' 0.9500 . ?
C70 H70 0.9500 . ?
C70' H70' 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N2 87.04(5) . . ?
N1 Mg1 N3 95.42(5) . . ?
N2 Mg1 N3 98.30(5) . . ?
N1 Mg1 Mg2 135.22(4) . . ?
N2 Mg1 Mg2 123.32(4) . . ?
N3 Mg1 Mg2 109.69(4) . . ?
N6 Mg2 N5 87.01(6) . . ?
N6 Mg2 N7 95.60(8) . . ?
N5 Mg2 N7 94.45(6) . . ?
N6 Mg2 Mg1 128.39(5) . . ?
N5 Mg2 Mg1 128.77(4) . . ?
N7 Mg2 Mg1 113.76(4) . . ?
C2 N1 C6 115.39(14) . . ?
C2 N1 Mg1 123.31(11) . . ?
C6 N1 Mg1 121.29(10) . . ?
C4 N2 C16 116.82(13) . . ?
C4 N2 Mg1 124.07(11) . . ?
C16 N2 Mg1 119.01(10) . . ?
C30 N3 C26 115.12(14) . . ?
C30 N3 Mg1 120.44(11) . . ?
C26 N3 Mg1 124.44(11) . . ?
C28 N4 C32 120.28(15) . . ?
C28 N4 C31 119.89(15) . . ?
C32 N4 C31 117.87(15) . . ?
C34 N5 C38 117.68(13) . . ?
C34 N5 Mg2 124.18(11) . . ?
C38 N5 Mg2 118.10(10) . . ?
C36 N6 C48' 118.2(3) . . ?
C36 N6 C48 115.4(3) . . ?
C36 N6 Mg2 125.71(12) . . ?
C48' N6 Mg2 115.1(3) . . ?
C48 N6 Mg2 117.5(3) . . ?
C58 N7 C62 115.05(18) . . ?
C58 N7 Mg2 121.31(13) . . ?
C62 N7 Mg2 123.42(13) . . ?
C60 N8 C64 120.51(19) . . ?
C60 N8 C63 120.14(19) . . ?
C64 N8 C63 119.3(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 124.53(15) . . ?
N1 C2 C1 120.27(15) . . ?
C3 C2 C1 115.16(14) . . ?
C2 C3 C4 128.62(15) . . ?
C2 C3 H3 115.7 . . ?
C4 C3 H3 115.7 . . ?
N2 C4 C3 123.74(15) . . ?
N2 C4 C5 120.43(15) . . ?
C3 C4 C5 115.79(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.26(17) . . ?
C11 C6 N1 120.64(17) . . ?
C7 C6 N1 118.08(17) . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C12 121.99(19) . . ?
C6 C7 C12 119.58(16) . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.3(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C10 117.9(2) . . ?
C6 C11 C14 121.75(18) . . ?
C10 C11 C14 120.3(2) . . ?
C7 C12 C13 116.26(19) . . ?
C7 C12 H12A 108.2 . . ?
C13 C12 H12A 108.2 . . ?
C7 C12 H12B 108.2 . . ?
C13 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C11 114.8(2) . . ?
C15 C14 H14A 108.6 . . ?
C11 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C11 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.64(17) . . ?
C21 C16 N2 120.92(16) . . ?
C17 C16 N2 118.41(17) . . ?
C18 C17 C16 118.2(2) . . ?
C18 C17 C22 120.3(2) . . ?
C16 C17 C22 121.56(18) . . ?
C19 C18 C17 121.7(2) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 119.66(19) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 118.92(19) . . ?
C20 C21 C24 118.80(19) . . ?
C16 C21 C24 122.15(16) . . ?
C23 C22 C17 115.4(2) . . ?
C23 C22 H22A 108.4 . . ?
C17 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C17 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 C25 110.54(16) . . ?
C21 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 124.48(15) . . ?
N3 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
C26 C27 C28 120.10(15) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
N4 C28 C27 122.54(15) . . ?
N4 C28 C29 121.94(16) . . ?
C27 C28 C29 115.52(15) . . ?
C30 C29 C28 119.88(16) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N3 C30 C29 124.85(16) . . ?
N3 C30 H30 117.6 . . ?
C29 C30 H30 117.6 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 C35 124.16(15) . . ?
N5 C34 C33 120.33(15) . . ?
C35 C34 C33 115.49(15) . . ?
C34 C35 C36 128.54(16) . . ?
C34 C35 H35 115.7 . . ?
C36 C35 H35 115.7 . . ?
N6 C36 C35 124.17(16) . . ?
N6 C36 C37 120.11(17) . . ?
C35 C36 C37 115.69(16) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 120.36(18) . . ?
C39 C38 N5 121.77(16) . . ?
C43 C38 N5 117.82(18) . . ?
C40 C39 C38 118.5(2) . . ?
C40 C39 C44 119.2(2) . . ?
C38 C39 C44 122.26(16) . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C42 119.2(2) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C43 122.3(3) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C42 C43 C38 118.2(3) . . ?
C42 C43 C46 120.3(3) . . ?
C38 C43 C46 121.5(2) . . ?
C39 C44 C45 112.12(18) . . ?
C39 C44 H44A 109.2 . . ?
C45 C44 H44A 109.2 . . ?
C39 C44 H44B 109.2 . . ?
C45 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 C47 114.7(2) . . ?
C43 C46 H46A 108.6 . . ?
C47 C46 H46A 108.6 . . ?
C43 C46 H46B 108.6 . . ?
C47 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 121.6(6) . . ?
C49 C48 N6 127.9(5) . . ?
C53 C48 N6 110.4(6) . . ?
C49' C48' C53' 121.2(6) . . ?
C49' C48' N6 108.8(5) . . ?
C53' C48' N6 129.6(6) . . ?
C48 C49 C50 119.6(6) . . ?
C48 C49 C54 121.7(5) . . ?
C50 C49 C54 118.7(5) . . ?
C48' C49' C50' 118.6(7) . . ?
C48' C49' C54' 120.1(5) . . ?
C50' C49' C54' 121.3(7) . . ?
C51 C50 C49 120.7(5) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C51' C50' C49' 119.6(6) . . ?
C51' C50' H50A 120.2 . . ?
C49' C50' H50A 120.2 . . ?
C50 C51 C52 119.6(5) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C52' C51' C50' 121.1(6) . . ?
C52' C51' H51A 119.4 . . ?
C50' C51' H51A 119.4 . . ?
C51 C52 C53 121.8(5) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C51' C52' C53' 121.6(6) . . ?
C51' C52' H52A 119.2 . . ?
C53' C52' H52A 119.2 . . ?
C48 C53 C52 116.6(5) . . ?
C48 C53 C56 122.5(5) . . ?
C52 C53 C56 120.9(5) . . ?
C52' C53' C56' 120.8(5) . . ?
C52' C53' C48' 117.7(7) . . ?
C56' C53' C48' 121.4(5) . . ?
C55 C54 C49 118.6(5) . . ?
C55 C54 H54A 107.7 . . ?
C49 C54 H54A 107.7 . . ?
C55 C54 H54B 107.7 . . ?
C49 C54 H54B 107.7 . . ?
H54A C54 H54B 107.1 . . ?
C55' C54' C49' 117.4(6) . . ?
C55' C54' H54C 107.9 . . ?
C49' C54' H54C 107.9 . . ?
C55' C54' H54D 107.9 . . ?
C49' C54' H54D 107.9 . . ?
H54C C54' H54D 107.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54' C55' H55D 109.5 . . ?
C54' C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
C54' C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C57 C56 C53 110.6(6) . . ?
C57 C56 H56A 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C53' C56' C57' 120.5(6) . . ?
C53' C56' H56C 107.2 . . ?
C57' C56' H56C 107.2 . . ?
C53' C56' H56D 107.2 . . ?
C57' C56' H56D 107.2 . . ?
H56C C56' H56D 106.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56' C57' H57D 109.5 . . ?
C56' C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C56' C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
N7 C58 C59 124.71(19) . . ?
N7 C58 H59 117.6 . . ?
C59 C58 H59 117.6 . . ?
C58 C59 C60 120.3(2) . . ?
C58 C59 H60 119.8 . . ?
C60 C59 H60 119.8 . . ?
N8 C60 C59 122.03(19) . . ?
N8 C60 C61 122.52(18) . . ?
C59 C60 C61 115.4(2) . . ?
C62 C61 C60 119.79(18) . . ?
C62 C61 H62 120.1 . . ?
C60 C61 H62 120.1 . . ?
N7 C62 C61 124.67(18) . . ?
N7 C62 H63 117.7 . . ?
C61 C62 H63 117.7 . . ?
N8 C63 H64A 109.5 . . ?
N8 C63 H64B 109.5 . . ?
H64A C63 H64B 109.5 . . ?
N8 C63 H64C 109.5 . . ?
H64A C63 H64C 109.5 . . ?
H64B C63 H64C 109.5 . . ?
N8 C64 H65A 109.5 . . ?
N8 C64 H65B 109.5 . . ?
H65A C64 H65B 109.5 . . ?
N8 C64 H65C 109.5 . . ?
H65A C64 H65C 109.5 . . ?
H65B C64 H65C 109.5 . . ?
C66 C65 C70 119.0(8) . . ?
C66 C65 C71 122.4(7) . . ?
C70 C65 C71 118.5(7) . . ?
C70' C65' C66' 114.6(6) . . ?
C70' C65' C71' 123.5(6) . . ?
C66' C65' C71' 121.9(6) . . ?
C65 C66 C67 120.6(5) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C65' C66' C67' 121.3(6) . . ?
C65' C66' H66' 119.3 . . ?
C67' C66' H66' 119.3 . . ?
C68 C67 C66 119.3(4) . . ?
C68 C67 H67 120.3 . . ?
C66 C67 H67 120.3 . . ?
C68' C67' C66' 122.7(8) . . ?
C68' C67' H67' 118.6 . . ?
C66' C67' H67' 118.6 . . ?
C67 C68 C69 118.4(6) . . ?
C67 C68 H68 120.8 . . ?
C69 C68 H68 120.8 . . ?
C67' C68' C69' 116.7(10) . . ?
C67' C68' H68' 121.6 . . ?
C69' C68' H68' 121.6 . . ?
C70 C69 C68 122.7(8) . . ?
C70 C69 H69 118.7 . . ?
C68 C69 H69 118.7 . . ?
C70' C69' C68' 121.7(11) . . ?
C70' C69' H69' 119.2 . . ?
C68' C69' H69' 119.2 . . ?
C69 C70 C65 120.0(7) . . ?
C69 C70 H70 120.0 . . ?
C65 C70 H70 120.0 . . ?
C69' C70' C65' 122.9(9) . . ?
C69' C70' H70' 118.6 . . ?
C65' C70' H70' 118.6 . . ?
C65 C71 H71A 109.5 . . ?
C65 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C65 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C65' C71' H71D 109.5 . . ?
C65' C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C65' C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?

_refine_diff_density_max         0.994
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_Cj1406
_database_code_depnum_ccdc_archive 'CCDC 1983486'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H60 Mg2 N6'
_chemical_formula_weight         781.65

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

_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                   12.4858(2)
_cell_length_b                   12.0704(2)
_cell_length_c                   31.1338(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.7620(10)
_cell_angle_gamma                90
_cell_volume                     4686.68(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    21659
_cell_measurement_theta_min      3.5350
_cell_measurement_theta_max      76.8200

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.743
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45801
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         6.544
_diffrn_reflns_theta_max         68.996
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8693
_reflns_number_gt                7564
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+4.6237P] 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         8693
_refine_ls_number_parameters     563
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1522
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.047
_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 0.80896(5) 0.64361(6) 0.33647(2) 0.03206(17) Uani 1 1 d . . . . .
N1 N 0.90711(14) 0.50920(15) 0.35323(6) 0.0351(4) Uani 1 1 d . . . . .
C1 C 1.0702(2) 0.3944(2) 0.35477(9) 0.0534(7) Uani 1 1 d . . . . .
H1A H 1.074516 0.385487 0.386094 0.080 Uiso 1 1 calc R U . . .
H1B H 1.142753 0.399458 0.344219 0.080 Uiso 1 1 calc R U . . .
H1C H 1.033230 0.330386 0.341566 0.080 Uiso 1 1 calc R U . . .
Mg2 Mg 0.63444(6) 0.69633(6) 0.39078(2) 0.0395(2) Uani 1 1 d . . . . .
N2 N 0.94554(14) 0.73849(15) 0.32798(6) 0.0358(4) Uani 1 1 d . . . . .
C2 C 1.00871(18) 0.49904(19) 0.34308(7) 0.0383(5) Uani 1 1 d . . . . .
N3 N 0.76196(14) 0.60243(15) 0.27047(6) 0.0343(4) Uani 1 1 d . . . . .
C3 C 1.06531(17) 0.58276(19) 0.32261(7) 0.0382(5) Uani 1 1 d . . . . .
H3 H 1.129472 0.560044 0.309959 0.046 Uiso 1 1 calc R U . . .
N4 N 0.66950(17) 0.5463(2) 0.14094(7) 0.0584(6) Uani 1 1 d . . . . .
C4 C 1.03984(17) 0.69508(18) 0.31838(7) 0.0361(5) Uani 1 1 d . . . . .
N5 N 0.47111(16) 0.66368(16) 0.38514(7) 0.0444(5) Uani 1 1 d . . . . .
C5 C 1.12704(19) 0.7709(2) 0.30354(9) 0.0461(6) Uani 1 1 d . . . . .
H5A H 1.098709 0.816288 0.279496 0.069 Uiso 1 1 calc R U . . .
H5B H 1.187260 0.726350 0.294174 0.069 Uiso 1 1 calc R U . . .
H5C H 1.151681 0.819138 0.327324 0.069 Uiso 1 1 calc R U . . .
N6 N 0.61428(15) 0.76003(17) 0.45172(6) 0.0422(5) Uani 1 1 d D . . . .
C6 C 0.86408(18) 0.43073(19) 0.38227(7) 0.0401(5) Uani 1 1 d . . . . .
C7 C 0.8882(2) 0.4448(2) 0.42666(8) 0.0507(6) Uani 1 1 d . . . . .
C8 C 0.8444(2) 0.3711(3) 0.45532(9) 0.0633(8) Uani 1 1 d . . . . .
H8 H 0.861163 0.378386 0.485281 0.076 Uiso 1 1 calc R U . . .
C9 C 0.7772(3) 0.2879(3) 0.44063(10) 0.0655(8) Uani 1 1 d . . . . .
H9 H 0.748578 0.237442 0.460500 0.079 Uiso 1 1 calc R U . . .
C10 C 0.7507(2) 0.2769(2) 0.39726(10) 0.0580(7) Uani 1 1 d . . . . .
H10 H 0.702986 0.219697 0.387701 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7932(2) 0.34879(19) 0.36717(8) 0.0468(6) Uani 1 1 d . . . . .
C12 C 0.9561(2) 0.5399(3) 0.44250(9) 0.0627(8) Uani 1 1 d . . . . .
H12A H 0.955293 0.543844 0.473925 0.094 Uiso 1 1 calc R U . . .
H12B H 0.927673 0.609032 0.430021 0.094 Uiso 1 1 calc R U . . .
H12C H 1.029895 0.529043 0.433939 0.094 Uiso 1 1 calc R U . . .
C13 C 0.7618(3) 0.3390(2) 0.32000(10) 0.0646(8) Uani 1 1 d . . . . .
H13A H 0.713070 0.399604 0.311520 0.097 Uiso 1 1 calc R U . . .
H13B H 0.725842 0.267875 0.314552 0.097 Uiso 1 1 calc R U . . .
H13C H 0.826193 0.343120 0.303252 0.097 Uiso 1 1 calc R U . . .
C14 C 0.93871(18) 0.85621(18) 0.33156(9) 0.0437(6) Uani 1 1 d . . . . .
C15 C 0.89800(19) 0.9192(2) 0.29676(10) 0.0514(7) Uani 1 1 d . . . . .
C16 C 0.8875(2) 1.0340(2) 0.30209(13) 0.0685(10) Uani 1 1 d . . . . .
H16 H 0.860676 1.078089 0.278670 0.082 Uiso 1 1 calc R U . . .
C17 C 0.9154(3) 1.0837(3) 0.34083(15) 0.0821(12) Uani 1 1 d . . . . .
H17 H 0.907313 1.161504 0.344036 0.099 Uiso 1 1 calc R U . . .
C18 C 0.9551(3) 1.0210(3) 0.37489(13) 0.0725(10) Uani 1 1 d . . . . .
H18 H 0.974175 1.056115 0.401477 0.087 Uiso 1 1 calc R U . . .
C19 C 0.9677(2) 0.9066(2) 0.37095(10) 0.0564(7) Uani 1 1 d . . . . .
C20 C 0.8674(2) 0.8644(2) 0.25474(10) 0.0594(7) Uani 1 1 d . . . . .
H20A H 0.928491 0.821857 0.244960 0.089 Uiso 1 1 calc R U . . .
H20B H 0.847202 0.921096 0.233310 0.089 Uiso 1 1 calc R U . . .
H20C H 0.806639 0.814592 0.258472 0.089 Uiso 1 1 calc R U . . .
C21 C 1.0095(3) 0.8390(3) 0.40853(10) 0.0692(9) Uani 1 1 d . . . . .
H21A H 0.951030 0.794607 0.419537 0.104 Uiso 1 1 calc R U . . .
H21B H 1.038240 0.888362 0.431251 0.104 Uiso 1 1 calc R U . . .
H21C H 1.066424 0.789712 0.399363 0.104 Uiso 1 1 calc R U . . .
C22 C 0.65895(17) 0.60349(19) 0.25596(7) 0.0389(5) Uani 1 1 d . . . . .
H22 H 0.605973 0.616793 0.276246 0.047 Uiso 1 1 calc R U . . .
C23 C 0.62488(18) 0.5868(2) 0.21415(8) 0.0433(5) Uani 1 1 d . . . . .
H23 H 0.550491 0.589487 0.206229 0.052 Uiso 1 1 calc R U . . .
C24 C 0.69965(18) 0.5658(2) 0.18274(7) 0.0412(5) Uani 1 1 d . . . . .
C25 C 0.80767(18) 0.56444(19) 0.19776(7) 0.0387(5) Uani 1 1 d . . . . .
H25 H 0.862568 0.551807 0.178241 0.046 Uiso 1 1 calc R U . . .
C26 C 0.83373(17) 0.58127(18) 0.24028(7) 0.0360(5) Uani 1 1 d . . . . .
H26 H 0.907401 0.577910 0.249357 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5566(2) 0.5479(3) 0.12648(9) 0.0688(9) Uani 1 1 d . . . . .
H27A H 0.515186 0.502626 0.145870 0.103 Uiso 1 1 calc R U . . .
H27B H 0.548794 0.517761 0.097261 0.103 Uiso 1 1 calc R U . . .
H27C H 0.530036 0.624254 0.126581 0.103 Uiso 1 1 calc R U . . .
C28 C 0.7473(3) 0.5375(4) 0.10805(9) 0.0754(10) Uani 1 1 d . . . . .
H28A H 0.785333 0.608144 0.105666 0.113 Uiso 1 1 calc R U . . .
H28B H 0.710440 0.519703 0.080417 0.113 Uiso 1 1 calc R U . . .
H28C H 0.798899 0.478794 0.115817 0.113 Uiso 1 1 calc R U . . .
C29 C 0.2826(2) 0.6566(3) 0.40427(11) 0.0667(9) Uani 1 1 d . . . . .
H29A H 0.255826 0.689945 0.377126 0.100 Uiso 1 1 calc R U . . .
H29B H 0.239276 0.682522 0.427698 0.100 Uiso 1 1 calc R U . . .
H29C H 0.277619 0.575718 0.402139 0.100 Uiso 1 1 calc R U . . .
C30 C 0.3981(2) 0.6898(2) 0.41325(9) 0.0518(7) Uani 1 1 d . . . . .
C31 C 0.4224(2) 0.7465(3) 0.45167(9) 0.0586(7) Uani 1 1 d . . . . .
H31 H 0.362199 0.767740 0.467304 0.070 Uiso 1 1 calc R U . . .
C32 C 0.5215(2) 0.7762(2) 0.47035(8) 0.0474(6) Uani 1 1 d . . . . .
C33 C 0.5222(2) 0.8281(3) 0.51471(8) 0.0613(8) Uani 1 1 d . . . . .
H33A H 0.559452 0.778946 0.535525 0.092 Uiso 1 1 calc R U . . .
H33B H 0.448200 0.839349 0.522994 0.092 Uiso 1 1 calc R U . . .
H33C H 0.559204 0.899683 0.514282 0.092 Uiso 1 1 calc R U . . .
C34 C 0.43746(18) 0.6044(2) 0.34686(8) 0.0436(6) Uani 1 1 d . . . . .
C35 C 0.41053(18) 0.6634(2) 0.30900(9) 0.0472(6) Uani 1 1 d . . . . .
C36 C 0.3820(2) 0.6052(3) 0.27156(9) 0.0576(7) Uani 1 1 d . . . . .
H36 H 0.362014 0.644700 0.246039 0.069 Uiso 1 1 calc R U . . .
C37 C 0.3825(2) 0.4918(3) 0.27099(11) 0.0678(9) Uani 1 1 d . . . . .
H37 H 0.363457 0.453136 0.245163 0.081 Uiso 1 1 calc R U . . .
C38 C 0.4104(3) 0.4343(3) 0.30767(12) 0.0709(9) Uani 1 1 d . . . . .
H38 H 0.410427 0.355647 0.306833 0.085 Uiso 1 1 calc R U . . .
C39 C 0.4392(2) 0.4883(2) 0.34672(10) 0.0574(7) Uani 1 1 d . . . . .
C40 C 0.4156(2) 0.7873(2) 0.30832(11) 0.0585(7) Uani 1 1 d . . . . .
H40A H 0.388365 0.814410 0.280218 0.088 Uiso 1 1 calc R U . . .
H40B H 0.490164 0.811219 0.313455 0.088 Uiso 1 1 calc R U . . .
H40C H 0.371773 0.817268 0.330855 0.088 Uiso 1 1 calc R U . . .
C41 C 0.4728(3) 0.4254(3) 0.38689(12) 0.0839(11) Uani 1 1 d . . . . .
H41A H 0.546692 0.445216 0.395794 0.126 Uiso 1 1 calc R U . . .
H41B H 0.468490 0.345690 0.381167 0.126 Uiso 1 1 calc R U . . .
H41C H 0.425090 0.444515 0.409857 0.126 Uiso 1 1 calc R U . . .
C42 C 0.7149(3) 0.7956(4) 0.47550(10) 0.0460(12) Uani 0.695(5) 1 d D . P A 1
C43 C 0.7602(3) 0.9012(4) 0.46924(12) 0.0421(9) Uani 0.695(5) 1 d D . P A 1
C44 C 0.8552(3) 0.9329(4) 0.49105(12) 0.0624(13) Uani 0.695(5) 1 d D . P A 1
H44 H 0.883051 1.005226 0.487193 0.075 Uiso 0.695(5) 1 calc R U P A 1
C45 C 0.9087(4) 0.8597(5) 0.51810(13) 0.085(2) Uani 0.695(5) 1 d D . P A 1
H45 H 0.973748 0.881424 0.532822 0.101 Uiso 0.695(5) 1 calc R U P A 1
C46 C 0.8686(5) 0.7553(6) 0.5240(2) 0.086(3) Uani 0.695(5) 1 d D . P A 1
H46 H 0.907141 0.704518 0.542184 0.103 Uiso 0.695(5) 1 calc R U P A 1
C47 C 0.7716(3) 0.7228(4) 0.50348(12) 0.0652(15) Uani 0.695(5) 1 d D . P A 1
C48 C 0.7052(4) 0.9801(3) 0.43728(15) 0.0541(11) Uani 0.695(5) 1 d D . P A 1
H48A H 0.744944 1.050101 0.437011 0.081 Uiso 0.695(5) 1 calc R U P A 1
H48B H 0.631789 0.994177 0.445667 0.081 Uiso 0.695(5) 1 calc R U P A 1
H48C H 0.703384 0.946990 0.408515 0.081 Uiso 0.695(5) 1 calc R U P A 1
C49 C 0.7262(5) 0.6071(5) 0.5088(2) 0.101(2) Uani 0.695(5) 1 d D U P A 1
H49A H 0.654993 0.612196 0.520561 0.151 Uiso 0.695(5) 1 calc R U P A 1
H49B H 0.773860 0.564420 0.528504 0.151 Uiso 0.695(5) 1 calc R U P A 1
H49C H 0.720565 0.570108 0.480767 0.151 Uiso 0.695(5) 1 calc R U P A 1
C42A C 0.7036(7) 0.7532(7) 0.4798(3) 0.039(3) Uiso 0.305(5) 1 d D . P A 2
C43A C 0.7648(7) 0.8461(8) 0.4787(3) 0.041(2) Uiso 0.305(5) 1 d D . P A 2
C44A C 0.8562(6) 0.8474(6) 0.5050(2) 0.0355(19) Uiso 0.305(5) 1 d D . P A 2
H44A H 0.902926 0.909467 0.504908 0.043 Uiso 0.305(5) 1 calc R U P A 2
C45A C 0.8802(11) 0.7588(7) 0.5317(4) 0.042(3) Uiso 0.305(5) 1 d D . P A 2
H45A H 0.940656 0.761801 0.551383 0.050 Uiso 0.305(5) 1 calc R U P A 2
C46A C 0.8153(5) 0.6646(6) 0.5297(2) 0.0373(19) Uiso 0.305(5) 1 d D . P A 2
H46A H 0.835338 0.601836 0.546604 0.045 Uiso 0.305(5) 1 calc R U P A 2
C47A C 0.7231(5) 0.6604(5) 0.5038(2) 0.0257(17) Uiso 0.305(5) 1 d D . P A 2
C48A C 0.7376(8) 0.9451(8) 0.4509(3) 0.038(2) Uiso 0.305(5) 1 d D . P A 2
H48D H 0.739149 0.924002 0.420525 0.057 Uiso 0.305(5) 1 calc R U P A 2
H48E H 0.790131 1.004031 0.457041 0.057 Uiso 0.305(5) 1 calc R U P A 2
H48F H 0.665784 0.971852 0.456980 0.057 Uiso 0.305(5) 1 calc R U P A 2
C49A C 0.6481(6) 0.5620(6) 0.5015(2) 0.0386(19) Uiso 0.305(5) 1 d D . P A 2
H49D H 0.577144 0.584686 0.510407 0.058 Uiso 0.305(5) 1 calc R U P A 2
H49E H 0.676381 0.503373 0.520582 0.058 Uiso 0.305(5) 1 calc R U P A 2
H49F H 0.642009 0.534216 0.471859 0.058 Uiso 0.305(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.0815(19) . ?
Mg1 N1 2.0843(19) . ?
Mg1 N3 2.167(2) . ?
Mg1 Mg2 2.8925(9) . ?
N1 C2 1.328(3) . ?
N1 C6 1.432(3) . ?
C1 C2 1.514(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Mg2 N6 2.074(2) . ?
Mg2 N5 2.076(2) . ?
N2 C4 1.336(3) . ?
N2 C14 1.428(3) . ?
C2 C3 1.404(3) . ?
N3 C22 1.343(3) . ?
N3 C26 1.354(3) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
N4 C24 1.357(3) . ?
N4 C28 1.449(3) . ?
N4 C27 1.459(3) . ?
C4 C5 1.511(3) . ?
N5 C30 1.332(3) . ?
N5 C34 1.436(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C32 1.334(3) . ?
N6 C42A 1.385(7) . ?
N6 C42 1.491(5) . ?
C6 C11 1.393(4) . ?
C6 C7 1.410(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.496(4) . ?
C8 C9 1.373(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(3) . ?
C10 H10 0.9500 . ?
C11 C13 1.506(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.399(4) . ?
C14 C19 1.401(4) . ?
C15 C16 1.404(4) . ?
C15 C20 1.498(4) . ?
C16 C17 1.377(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(4) . ?
C18 H18 0.9500 . ?
C19 C21 1.500(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.365(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(3) . ?
C25 C26 1.363(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.510(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.398(4) . ?
C31 C32 1.390(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.516(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.402(4) . ?
C34 C35 1.404(4) . ?
C35 C36 1.393(4) . ?
C35 C40 1.497(4) . ?
C36 C37 1.368(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.367(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.410(4) . ?
C38 H38 0.9500 . ?
C39 C41 1.505(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.405(4) . ?
C42 C43 1.412(6) . ?
C43 C44 1.392(4) . ?
C43 C48 1.517(5) . ?
C44 C45 1.371(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.372(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(6) . ?
C46 H46 0.9500 . ?
C47 C49 1.519(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C42A C43A 1.358(7) . ?
C42A C47A 1.362(7) . ?
C43A C44A 1.373(7) . ?
C43A C48A 1.505(7) . ?
C44A C45A 1.378(7) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.396(7) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.373(6) . ?
C46A H46A 0.9500 . ?
C47A C49A 1.513(7) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N1 89.12(7) . . ?
N2 Mg1 N3 101.06(7) . . ?
N1 Mg1 N3 100.83(7) . . ?
N2 Mg1 Mg2 126.73(6) . . ?
N1 Mg1 Mg2 118.38(5) . . ?
N3 Mg1 Mg2 115.31(5) . . ?
C2 N1 C6 118.76(18) . . ?
C2 N1 Mg1 124.70(15) . . ?
C6 N1 Mg1 116.04(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N6 Mg2 N5 89.17(8) . . ?
N6 Mg2 Mg1 138.11(7) . . ?
N5 Mg2 Mg1 132.33(7) . . ?
C4 N2 C14 117.67(18) . . ?
C4 N2 Mg1 123.30(15) . . ?
C14 N2 Mg1 119.02(13) . . ?
N1 C2 C3 123.3(2) . . ?
N1 C2 C1 120.0(2) . . ?
C3 C2 C1 116.7(2) . . ?
C22 N3 C26 115.05(19) . . ?
C22 N3 Mg1 121.88(14) . . ?
C26 N3 Mg1 122.93(15) . . ?
C4 C3 C2 128.61(19) . . ?
C4 C3 H3 115.7 . . ?
C2 C3 H3 115.7 . . ?
C24 N4 C28 121.7(2) . . ?
C24 N4 C27 120.9(2) . . ?
C28 N4 C27 117.0(2) . . ?
N2 C4 C3 123.96(19) . . ?
N2 C4 C5 119.12(19) . . ?
C3 C4 C5 116.88(19) . . ?
C30 N5 C34 118.8(2) . . ?
C30 N5 Mg2 126.90(19) . . ?
C34 N5 Mg2 114.32(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C32 N6 C42A 115.1(5) . . ?
C32 N6 C42 118.0(2) . . ?
C32 N6 Mg2 126.75(18) . . ?
C42A N6 Mg2 115.2(5) . . ?
C42 N6 Mg2 115.13(17) . . ?
C11 C6 C7 121.2(2) . . ?
C11 C6 N1 120.5(2) . . ?
C7 C6 N1 118.0(2) . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 C12 120.9(3) . . ?
C6 C7 C12 120.4(2) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 118.0(3) . . ?
C6 C11 C13 121.1(2) . . ?
C10 C11 C13 120.9(3) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.7(2) . . ?
C15 C14 N2 120.1(2) . . ?
C19 C14 N2 119.1(2) . . ?
C14 C15 C16 118.5(3) . . ?
C14 C15 C20 120.3(2) . . ?
C16 C15 C20 121.2(3) . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 118.8(3) . . ?
C18 C19 C21 120.5(3) . . ?
C14 C19 C21 120.8(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 124.7(2) . . ?
N3 C22 H22 117.7 . . ?
C23 C22 H22 117.7 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
N4 C24 C25 122.3(2) . . ?
N4 C24 C23 122.3(2) . . ?
C25 C24 C23 115.4(2) . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
N3 C26 C25 124.6(2) . . ?
N3 C26 H26 117.7 . . ?
C25 C26 H26 117.7 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C31 123.4(2) . . ?
N5 C30 C29 119.6(2) . . ?
C31 C30 C29 117.0(2) . . ?
C32 C31 C30 129.5(2) . . ?
C32 C31 H31 115.2 . . ?
C30 C31 H31 115.2 . . ?
N6 C32 C31 123.7(2) . . ?
N6 C32 C33 119.4(2) . . ?
C31 C32 C33 117.0(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 120.5(3) . . ?
C39 C34 N5 119.8(3) . . ?
C35 C34 N5 119.5(2) . . ?
C36 C35 C34 119.2(3) . . ?
C36 C35 C40 120.1(3) . . ?
C34 C35 C40 120.7(3) . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 122.0(3) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C34 C39 C38 117.4(3) . . ?
C34 C39 C41 120.3(3) . . ?
C38 C39 C41 122.2(3) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 117.2(4) . . ?
C47 C42 N6 121.0(4) . . ?
C43 C42 N6 121.7(3) . . ?
C44 C43 C42 121.2(4) . . ?
C44 C43 C48 119.7(4) . . ?
C42 C43 C48 119.1(3) . . ?
C45 C44 C43 120.1(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.2(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 120.7(6) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C42 120.5(5) . . ?
C46 C47 C49 121.9(4) . . ?
C42 C47 C49 117.6(4) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C43A C42A C47A 127.3(7) . . ?
C43A C42A N6 111.8(6) . . ?
C47A C42A N6 120.8(6) . . ?
C42A C43A C44A 116.5(8) . . ?
C42A C43A C48A 123.9(7) . . ?
C44A C43A C48A 119.5(8) . . ?
C43A C44A C45A 120.1(9) . . ?
C43A C44A H44A 119.9 . . ?
C45A C44A H44A 119.9 . . ?
C44A C45A C46A 119.7(10) . . ?
C44A C45A H45A 120.1 . . ?
C46A C45A H45A 120.1 . . ?
C47A C46A C45A 121.7(8) . . ?
C47A C46A H46A 119.2 . . ?
C45A C46A H46A 119.2 . . ?
C42A C47A C46A 114.5(6) . . ?
C42A C47A C49A 121.7(6) . . ?
C46A C47A C49A 123.8(6) . . ?
C43A C48A H48D 109.5 . . ?
C43A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C43A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?

_refine_diff_density_max         0.462
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_cj1398
_database_code_depnum_ccdc_archive 'CCDC 1983489'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C137.50 H189.63 I0.04 Mg2 N4 O0.13'
_chemical_formula_weight         1953.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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/n'
_space_group_name_Hall           '-P 2yn'

_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'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.20670(10)
_cell_length_b                   26.32970(10)
_cell_length_c                   25.8355(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.8060(10)
_cell_angle_gamma                90
_cell_volume                     11916.66(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    44759
_cell_measurement_theta_min      3.0260
_cell_measurement_theta_max      77.3130

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_F_000             4278
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.623
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            121487
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         6.496
_diffrn_reflns_theta_max         68.996
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22115
_reflns_number_gt                18619
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0793P)²+14.0401P] 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         22115
_refine_ls_number_parameters     1302
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1881
_refine_ls_wR_factor_gt          0.1816
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.052
_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
I1 I 0.5014(4) 0.3983(3) 0.7333(3) 0.040(3) Uiso 0.0237(10) 1 d . . P A 1
Mg1 Mg 0.58237(4) 0.31719(3) 0.77163(3) 0.01812(15) Uani 1 1 d . . . . .
O1 O 0.4987(12) 0.2726(10) 0.7471(9) 0.079(10) Uiso 0.130(11) 1 d . . P A 1
H1 H 0.496913 0.237121 0.753117 0.094 Uiso 0.130(11) 1 calc R U P A 1
N1 N 0.68487(9) 0.33873(6) 0.75643(7) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.68639(11) 0.35795(8) 0.70407(8) 0.0170(4) Uani 1 1 d . . . . .
I2 I 0.4987(10) 0.2349(7) 0.7393(7) 0.042(8) Uiso 0.0103(11) 1 d . . P A 2
Mg2 Mg 0.41706(4) 0.31663(3) 0.70663(3) 0.01849(15) Uani 1 1 d . . . . .
N2 N 0.64020(9) 0.29553(7) 0.85028(7) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.69336(11) 0.32370(8) 0.66419(8) 0.0184(4) Uani 1 1 d . . . . .
N3 N 0.35945(10) 0.29377(7) 0.62829(7) 0.0198(4) Uani 1 1 d . . . . .
C3 C 0.69946(12) 0.26656(8) 0.67344(8) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.705566 0.260208 0.712547 0.025 Uiso 1 1 calc R U . . .
N4 N 0.31441(9) 0.33983(6) 0.72061(7) 0.0183(3) Uani 1 1 d . . . . .
C4 C 0.76903(13) 0.24369(8) 0.65903(11) 0.0303(5) Uani 1 1 d . . . . .
H4A H 0.766225 0.252100 0.621191 0.036 Uiso 1 1 calc R U . . .
H4B H 0.816115 0.259238 0.682143 0.036 Uiso 1 1 calc R U . . .
C5 C 0.77368(14) 0.18606(9) 0.66616(11) 0.0339(6) Uani 1 1 d . . . . .
H5A H 0.817688 0.172970 0.654610 0.041 Uiso 1 1 calc R U . . .
H5B H 0.782057 0.177630 0.704680 0.041 Uiso 1 1 calc R U . . .
C6 C 0.70154(16) 0.16073(9) 0.63370(11) 0.0369(6) Uani 1 1 d . . . . .
H6A H 0.695867 0.166212 0.594901 0.044 Uiso 1 1 calc R U . . .
H6B H 0.704933 0.123696 0.640594 0.044 Uiso 1 1 calc R U . . .
C7 C 0.63277(15) 0.18182(9) 0.64821(13) 0.0414(7) Uani 1 1 d . . . . .
H7A H 0.635929 0.172914 0.685989 0.050 Uiso 1 1 calc R U . . .
H7B H 0.586040 0.165962 0.624987 0.050 Uiso 1 1 calc R U . . .
C8 C 0.62690(13) 0.23943(9) 0.64162(11) 0.0319(5) Uani 1 1 d . . . . .
H8A H 0.583100 0.251760 0.653903 0.038 Uiso 1 1 calc R U . . .
H8B H 0.617030 0.248040 0.603024 0.038 Uiso 1 1 calc R U . . .
C9 C 0.69842(12) 0.34332(8) 0.61478(8) 0.0201(4) Uani 1 1 d . . . . .
H9 H 0.701966 0.320421 0.587146 0.024 Uiso 1 1 calc R U . . .
C10 C 0.69839(11) 0.39512(8) 0.60507(8) 0.0197(4) Uani 1 1 d . . . . .
C11 C 0.71249(12) 0.41701(8) 0.55397(9) 0.0221(4) Uani 1 1 d . . . . .
H11 H 0.681500 0.448767 0.544931 0.027 Uiso 1 1 calc R U . . .
C12 C 0.69004(14) 0.38236(9) 0.50511(9) 0.0277(5) Uani 1 1 d . . . . .
H12A H 0.634624 0.375241 0.496373 0.033 Uiso 1 1 calc R U . . .
H12B H 0.717526 0.349675 0.513735 0.033 Uiso 1 1 calc R U . . .
C13 C 0.70868(15) 0.40624(10) 0.45591(10) 0.0337(5) Uani 1 1 d . . . . .
H13A H 0.695463 0.381991 0.425492 0.040 Uiso 1 1 calc R U . . .
H13B H 0.677423 0.437199 0.445038 0.040 Uiso 1 1 calc R U . . .
C14 C 0.79300(16) 0.42000(11) 0.46821(10) 0.0385(6) Uani 1 1 d . . . . .
H14A H 0.824098 0.388630 0.475535 0.046 Uiso 1 1 calc R U . . .
H14B H 0.802821 0.436861 0.436498 0.046 Uiso 1 1 calc R U . . .
C15 C 0.81652(15) 0.45516(11) 0.51653(11) 0.0391(6) Uani 1 1 d . . . . .
H15A H 0.790002 0.488143 0.507580 0.047 Uiso 1 1 calc R U . . .
H15B H 0.872154 0.461479 0.525297 0.047 Uiso 1 1 calc R U . . .
C16 C 0.79686(14) 0.43205(10) 0.56555(10) 0.0313(5) Uani 1 1 d . . . . .
H16A H 0.809230 0.456945 0.595388 0.038 Uiso 1 1 calc R U . . .
H16B H 0.828922 0.401598 0.577384 0.038 Uiso 1 1 calc R U . . .
C17 C 0.69175(12) 0.42802(8) 0.64565(9) 0.0207(4) Uani 1 1 d . . . . .
H17 H 0.690749 0.463554 0.639125 0.025 Uiso 1 1 calc R U . . .
C18 C 0.68651(11) 0.41079(8) 0.69561(8) 0.0195(4) Uani 1 1 d . . . . .
C19 C 0.68660(13) 0.44849(8) 0.74019(9) 0.0230(4) Uani 1 1 d . . . . .
H19 H 0.708062 0.430348 0.775046 0.028 Uiso 1 1 calc R U . . .
C20 C 0.73858(15) 0.49456(10) 0.73996(11) 0.0364(6) Uani 1 1 d . . . . .
H20A H 0.790548 0.482524 0.741226 0.044 Uiso 1 1 calc R U . . .
H20B H 0.718759 0.513823 0.706116 0.044 Uiso 1 1 calc R U . . .
C21 C 0.74273(15) 0.52955(11) 0.78764(12) 0.0416(6) Uani 1 1 d . . . . .
H21A H 0.767544 0.511384 0.821436 0.050 Uiso 1 1 calc R U . . .
H21B H 0.774383 0.559539 0.785153 0.050 Uiso 1 1 calc R U . . .
C22 C 0.66409(16) 0.54697(9) 0.78915(12) 0.0383(6) Uani 1 1 d . . . . .
H22A H 0.641882 0.568959 0.757698 0.046 Uiso 1 1 calc R U . . .
H22B H 0.668262 0.567199 0.822129 0.046 Uiso 1 1 calc R U . . .
C23 C 0.61167(15) 0.50148(11) 0.78840(12) 0.0417(6) Uani 1 1 d . . . . .
H23A H 0.559711 0.513768 0.786806 0.050 Uiso 1 1 calc R U . . .
H23B H 0.630666 0.481837 0.822076 0.050 Uiso 1 1 calc R U . . .
C24 C 0.60791(14) 0.46678(10) 0.74020(11) 0.0363(6) Uani 1 1 d . . . . .
H24A H 0.574969 0.437186 0.741619 0.044 Uiso 1 1 calc R U . . .
H24B H 0.584880 0.485533 0.706463 0.044 Uiso 1 1 calc R U . . .
C25 C 0.75353(11) 0.33478(8) 0.79155(8) 0.0190(4) Uani 1 1 d . . . . .
C26 C 0.82443(12) 0.34999(9) 0.77492(9) 0.0247(5) Uani 1 1 d . . . . .
H26A H 0.825676 0.331526 0.742236 0.037 Uiso 1 1 calc R U . . .
H26B H 0.870067 0.341644 0.803904 0.037 Uiso 1 1 calc R U . . .
H26C H 0.823236 0.386604 0.767912 0.037 Uiso 1 1 calc R U . . .
C27 C 0.76684(12) 0.31718(8) 0.84445(9) 0.0223(4) Uani 1 1 d . . . . .
H27 H 0.818763 0.317713 0.865018 0.027 Uiso 1 1 calc R U . . .
C28 C 0.71545(12) 0.29889(8) 0.87177(8) 0.0210(4) Uani 1 1 d . . . . .
C29 C 0.75182(13) 0.28143(10) 0.92887(9) 0.0285(5) Uani 1 1 d . . . . .
H29A H 0.720177 0.292267 0.952061 0.043 Uiso 1 1 calc R U . . .
H29B H 0.802811 0.296408 0.941854 0.043 Uiso 1 1 calc R U . . .
H29C H 0.755994 0.244313 0.929633 0.043 Uiso 1 1 calc R U . . .
C30 C 0.59703(11) 0.27639(8) 0.88563(8) 0.0189(4) Uani 1 1 d . . . . .
C31 C 0.58846(12) 0.22378(8) 0.89173(8) 0.0213(4) Uani 1 1 d . . . . .
C32 C 0.62269(13) 0.18460(8) 0.86171(9) 0.0248(5) Uani 1 1 d . . . . .
H32 H 0.659769 0.202732 0.845917 0.030 Uiso 1 1 calc R U . . .
C33 C 0.56156(16) 0.16137(11) 0.81528(11) 0.0417(6) Uani 1 1 d . . . . .
H33A H 0.537123 0.188543 0.789935 0.050 Uiso 1 1 calc R U . . .
H33B H 0.521740 0.145426 0.829439 0.050 Uiso 1 1 calc R U . . .
C34 C 0.5951(2) 0.12150(14) 0.78526(13) 0.0591(9) Uani 1 1 d . . . . .
H34A H 0.553587 0.106185 0.756506 0.071 Uiso 1 1 calc R U . . .
H34B H 0.631298 0.138070 0.768095 0.071 Uiso 1 1 calc R U . . .
C35 C 0.63581(18) 0.08055(11) 0.82247(15) 0.0523(8) Uani 1 1 d . . . . .
H35A H 0.658010 0.055818 0.802101 0.063 Uiso 1 1 calc R U . . .
H35B H 0.598947 0.062268 0.837679 0.063 Uiso 1 1 calc R U . . .
C36 C 0.69835(17) 0.10280(11) 0.86750(13) 0.0467(7) Uani 1 1 d . . . . .
H36A H 0.737454 0.118536 0.852458 0.056 Uiso 1 1 calc R U . . .
H36B H 0.723195 0.075374 0.892351 0.056 Uiso 1 1 calc R U . . .
C37 C 0.66671(17) 0.14274(11) 0.89856(12) 0.0433(7) Uani 1 1 d . . . . .
H37A H 0.709437 0.158208 0.926272 0.052 Uiso 1 1 calc R U . . .
H37B H 0.632349 0.126055 0.917190 0.052 Uiso 1 1 calc R U . . .
C38 C 0.54638(12) 0.20731(8) 0.92628(9) 0.0224(4) Uani 1 1 d . . . . .
H38 H 0.540252 0.171840 0.930405 0.027 Uiso 1 1 calc R U . . .
C39 C 0.51300(12) 0.24066(8) 0.95495(8) 0.0210(4) Uani 1 1 d . . . . .
C40 C 0.46653(12) 0.21980(8) 0.99088(9) 0.0217(4) Uani 1 1 d . . . . .
H40 H 0.435420 0.191020 0.971006 0.026 Uiso 1 1 calc R U . . .
C41 C 0.51776(13) 0.19792(10) 1.04331(10) 0.0296(5) Uani 1 1 d . . . . .
H41A H 0.552451 0.172261 1.034757 0.036 Uiso 1 1 calc R U . . .
H41B H 0.549461 0.225442 1.064205 0.036 Uiso 1 1 calc R U . . .
C42 C 0.47072(14) 0.17334(11) 1.07735(10) 0.0353(6) Uani 1 1 d . . . . .
H42A H 0.443365 0.143452 1.058066 0.042 Uiso 1 1 calc R U . . .
H42B H 0.505352 0.161367 1.111711 0.042 Uiso 1 1 calc R U . . .
C43 C 0.41301(15) 0.21052(11) 1.08909(10) 0.0363(6) Uani 1 1 d . . . . .
H43A H 0.380735 0.192643 1.108537 0.044 Uiso 1 1 calc R U . . .
H43B H 0.440503 0.238102 1.112558 0.044 Uiso 1 1 calc R U . . .
C44 C 0.36245(13) 0.23332(10) 1.03738(10) 0.0318(5) Uani 1 1 d . . . . .
H44A H 0.328404 0.259175 1.046364 0.038 Uiso 1 1 calc R U . . .
H44B H 0.330120 0.206335 1.015960 0.038 Uiso 1 1 calc R U . . .
C45 C 0.41063(13) 0.25791(9) 1.00395(10) 0.0287(5) Uani 1 1 d . . . . .
H45A H 0.376531 0.271239 0.970037 0.034 Uiso 1 1 calc R U . . .
H45B H 0.439512 0.286851 1.024159 0.034 Uiso 1 1 calc R U . . .
C46 C 0.52323(12) 0.29222(8) 0.94871(8) 0.0213(4) Uani 1 1 d . . . . .
H46 H 0.501595 0.315590 0.968426 0.026 Uiso 1 1 calc R U . . .
C47 C 0.56457(12) 0.31107(8) 0.91418(8) 0.0209(4) Uani 1 1 d . . . . .
C48 C 0.57470(12) 0.36813(8) 0.91115(9) 0.0240(5) Uani 1 1 d . . . . .
H48 H 0.598086 0.374992 0.881032 0.029 Uiso 1 1 calc R U . . .
C49 C 0.49885(13) 0.39662(9) 0.89887(11) 0.0323(5) Uani 1 1 d . . . . .
H49A H 0.466828 0.386076 0.863037 0.039 Uiso 1 1 calc R U . . .
H49B H 0.471662 0.387004 0.925787 0.039 Uiso 1 1 calc R U . . .
C50 C 0.50857(14) 0.45419(9) 0.89949(12) 0.0364(6) Uani 1 1 d . . . . .
H50A H 0.530099 0.464496 0.869787 0.044 Uiso 1 1 calc R U . . .
H50B H 0.458102 0.470666 0.893707 0.044 Uiso 1 1 calc R U . . .
C51 C 0.56107(17) 0.47175(9) 0.95264(12) 0.0415(6) Uani 1 1 d . . . . .
H51A H 0.567761 0.509031 0.951866 0.050 Uiso 1 1 calc R U . . .
H51B H 0.537861 0.463607 0.982120 0.050 Uiso 1 1 calc R U . . .
C52 C 0.63807(17) 0.44599(10) 0.96306(14) 0.0526(8) Uani 1 1 d . . . . .
H52A H 0.671185 0.457153 0.998304 0.063 Uiso 1 1 calc R U . . .
H52B H 0.662817 0.456147 0.934950 0.063 Uiso 1 1 calc R U . . .
C53 C 0.62966(16) 0.38820(9) 0.96294(12) 0.0437(7) Uani 1 1 d . . . . .
H53A H 0.610946 0.377939 0.993963 0.052 Uiso 1 1 calc R U . . .
H53B H 0.680420 0.372469 0.967490 0.052 Uiso 1 1 calc R U . . .
C54 C 0.40256(11) 0.27338(8) 0.59372(8) 0.0200(4) Uani 1 1 d . . . . .
C55 C 0.43697(12) 0.30773(8) 0.56578(8) 0.0212(4) Uani 1 1 d . . . . .
C56 C 0.42781(12) 0.36469(8) 0.56987(9) 0.0247(5) Uani 1 1 d . . . . .
H56 H 0.410134 0.371055 0.602706 0.030 Uiso 1 1 calc R U . . .
C57 C 0.50176(14) 0.39400(9) 0.57697(11) 0.0339(5) Uani 1 1 d . . . . .
H57A H 0.522682 0.386804 0.546155 0.041 Uiso 1 1 calc R U . . .
H57B H 0.539470 0.382205 0.610094 0.041 Uiso 1 1 calc R U . . .
C58 C 0.49048(14) 0.45117(9) 0.58074(11) 0.0343(6) Uani 1 1 d . . . . .
H58A H 0.474970 0.458876 0.613765 0.041 Uiso 1 1 calc R U . . .
H58B H 0.539381 0.468784 0.583289 0.041 Uiso 1 1 calc R U . . .
C59 C 0.43034(17) 0.47065(10) 0.53230(12) 0.0430(6) Uani 1 1 d . . . . .
H59A H 0.447727 0.465704 0.499527 0.052 Uiso 1 1 calc R U . . .
H59B H 0.422529 0.507475 0.536480 0.052 Uiso 1 1 calc R U . . .
C60 C 0.35555(19) 0.44264(11) 0.52630(18) 0.0686(12) Uani 1 1 d . . . . .
H60A H 0.317328 0.454733 0.493568 0.082 Uiso 1 1 calc R U . . .
H60B H 0.335979 0.450066 0.557679 0.082 Uiso 1 1 calc R U . . .
C61 C 0.36646(18) 0.38525(11) 0.52225(15) 0.0569(9) Uani 1 1 d . . . . .
H61A H 0.317579 0.367851 0.520325 0.068 Uiso 1 1 calc R U . . .
H61B H 0.380587 0.377656 0.488674 0.068 Uiso 1 1 calc R U . . .
C62 C 0.47786(12) 0.28822(8) 0.53148(9) 0.0228(4) Uani 1 1 d . . . . .
H62 H 0.500633 0.311199 0.512081 0.027 Uiso 1 1 calc R U . . .
C63 C 0.48615(12) 0.23659(8) 0.52494(8) 0.0219(4) Uani 1 1 d . . . . .
C64 C 0.53393(12) 0.21507(8) 0.48995(9) 0.0223(4) Uani 1 1 d . . . . .
H64 H 0.564199 0.186167 0.510237 0.027 Uiso 1 1 calc R U . . .
C65 C 0.59098(14) 0.25285(9) 0.47778(10) 0.0303(5) Uani 1 1 d . . . . .
H65A H 0.562880 0.281515 0.456514 0.036 Uiso 1 1 calc R U . . .
H65B H 0.623682 0.266666 0.511960 0.036 Uiso 1 1 calc R U . . .
C66 C 0.64107(14) 0.22748(10) 0.44647(10) 0.0325(5) Uani 1 1 d . . . . .
H66A H 0.676441 0.252893 0.438347 0.039 Uiso 1 1 calc R U . . .
H66B H 0.672010 0.200428 0.468784 0.039 Uiso 1 1 calc R U . . .
C67 C 0.59248(14) 0.20463(10) 0.39418(10) 0.0324(5) Uani 1 1 d . . . . .
H67A H 0.625851 0.186280 0.375961 0.039 Uiso 1 1 calc R U . . .
H67B H 0.566495 0.232234 0.370050 0.039 Uiso 1 1 calc R U . . .
C68 C 0.53281(14) 0.16803(10) 0.40435(10) 0.0314(5) Uani 1 1 d . . . . .
H68A H 0.558775 0.138019 0.424259 0.038 Uiso 1 1 calc R U . . .
H68B H 0.499438 0.156169 0.369476 0.038 Uiso 1 1 calc R U . . .
C69 C 0.48410(13) 0.19344(9) 0.43666(9) 0.0276(5) Uani 1 1 d . . . . .
H69A H 0.447973 0.168294 0.444271 0.033 Uiso 1 1 calc R U . . .
H69B H 0.453939 0.221217 0.415103 0.033 Uiso 1 1 calc R U . . .
C70 C 0.45084(12) 0.20341(8) 0.55279(9) 0.0229(4) Uani 1 1 d . . . . .
H70 H 0.455702 0.167861 0.548388 0.027 Uiso 1 1 calc R U . . .
C71 C 0.40842(12) 0.22089(8) 0.58705(8) 0.0213(4) Uani 1 1 d . . . . .
C72 C 0.36894(12) 0.18317(8) 0.61536(9) 0.0236(4) Uani 1 1 d . . . . .
H72 H 0.328434 0.202343 0.626614 0.028 Uiso 1 1 calc R U . . .
C73 C 0.42307(15) 0.16133(10) 0.66644(10) 0.0363(6) Uani 1 1 d . . . . .
H73A H 0.447024 0.189391 0.690707 0.044 Uiso 1 1 calc R U . . .
H73B H 0.464109 0.141830 0.657019 0.044 Uiso 1 1 calc R U . . .
C74 C 0.37941(17) 0.12648(12) 0.69535(12) 0.0470(7) Uani 1 1 d . . . . .
H74A H 0.415626 0.111530 0.727463 0.056 Uiso 1 1 calc R U . . .
H74B H 0.341620 0.146807 0.707656 0.056 Uiso 1 1 calc R U . . .
C75 C 0.33853(17) 0.08413(11) 0.65886(13) 0.0458(7) Uani 1 1 d . . . . .
H75A H 0.376617 0.061622 0.649586 0.055 Uiso 1 1 calc R U . . .
H75B H 0.308746 0.063585 0.678081 0.055 Uiso 1 1 calc R U . . .
C76 C 0.28570(16) 0.10531(10) 0.60798(11) 0.0405(6) Uani 1 1 d . . . . .
H76A H 0.244245 0.124770 0.616892 0.049 Uiso 1 1 calc R U . . .
H76B H 0.262251 0.077031 0.583848 0.049 Uiso 1 1 calc R U . . .
C77 C 0.32933(16) 0.13998(10) 0.57914(11) 0.0376(6) Uani 1 1 d . . . . .
H77A H 0.367907 0.119756 0.567593 0.045 Uiso 1 1 calc R U . . .
H77B H 0.293348 0.154323 0.546549 0.045 Uiso 1 1 calc R U . . .
C78 C 0.28497(12) 0.29947(8) 0.60560(8) 0.0222(4) Uani 1 1 d . . . . .
C79 C 0.24858(13) 0.28054(10) 0.54893(9) 0.0305(5) Uani 1 1 d . . . . .
H79A H 0.282781 0.287417 0.526307 0.046 Uiso 1 1 calc R U . . .
H79B H 0.199908 0.298082 0.534087 0.046 Uiso 1 1 calc R U . . .
H79C H 0.239538 0.243898 0.549790 0.046 Uiso 1 1 calc R U . . .
C80 C 0.23407(12) 0.32117(9) 0.63136(9) 0.0244(5) Uani 1 1 d . . . . .
H80 H 0.183134 0.324704 0.609484 0.029 Uiso 1 1 calc R U . . .
C81 C 0.24654(11) 0.33838(8) 0.68411(9) 0.0216(4) Uani 1 1 d . . . . .
C82 C 0.17538(12) 0.35559(10) 0.69899(9) 0.0287(5) Uani 1 1 d . . . . .
H82A H 0.167339 0.333931 0.727818 0.043 Uiso 1 1 calc R U . . .
H82B H 0.131146 0.353022 0.667428 0.043 Uiso 1 1 calc R U . . .
H82C H 0.181693 0.390916 0.711348 0.043 Uiso 1 1 calc R U . . .
C83 C 0.31303(11) 0.35958(8) 0.77259(8) 0.0183(4) Uani 1 1 d . . . . .
C84 C 0.31644(11) 0.41248(8) 0.78180(9) 0.0204(4) Uani 1 1 d . . . . .
C85 C 0.32222(13) 0.45002(8) 0.73852(9) 0.0247(5) Uani 1 1 d . . . . .
H85 H 0.317138 0.430237 0.704683 0.030 Uiso 1 1 calc R U . . .
C86 C 0.39925(14) 0.47704(10) 0.75156(11) 0.0361(6) Uani 1 1 d . . . . .
H86A H 0.440551 0.451503 0.756881 0.043 Uiso 1 1 calc R U . . .
H86B H 0.406764 0.496328 0.785496 0.043 Uiso 1 1 calc R U . . .
C87 C 0.40413(16) 0.51343(11) 0.70638(13) 0.0430(7) Uani 1 1 d . . . . .
H87A H 0.453583 0.531607 0.716902 0.052 Uiso 1 1 calc R U . . .
H87B H 0.402103 0.493673 0.673421 0.052 Uiso 1 1 calc R U . . .
C88 C 0.33965(15) 0.55176(9) 0.69450(11) 0.0363(6) Uani 1 1 d . . . . .
H88A H 0.342610 0.573237 0.663679 0.044 Uiso 1 1 calc R U . . .
H88B H 0.344779 0.574087 0.726113 0.044 Uiso 1 1 calc R U . . .
C89 C 0.26298(17) 0.52494(12) 0.68139(14) 0.0539(8) Uani 1 1 d . . . . .
H89A H 0.255720 0.505306 0.647694 0.065 Uiso 1 1 calc R U . . .
H89B H 0.221622 0.550469 0.675705 0.065 Uiso 1 1 calc R U . . .
C90 C 0.25835(15) 0.48925(11) 0.72686(14) 0.0491(8) Uani 1 1 d . . . . .
H90A H 0.261520 0.509346 0.759779 0.059 Uiso 1 1 calc R U . . .
H90B H 0.208466 0.471582 0.716951 0.059 Uiso 1 1 calc R U . . .
C91 C 0.31084(12) 0.43049(8) 0.83142(9) 0.0219(4) Uani 1 1 d . . . . .
H91 H 0.313125 0.466072 0.837753 0.026 Uiso 1 1 calc R U . . .
C92 C 0.30206(12) 0.39823(8) 0.87185(8) 0.0210(4) Uani 1 1 d . . . . .
C93 C 0.28873(13) 0.42045(8) 0.92303(9) 0.0245(5) Uani 1 1 d . . . . .
H93 H 0.318940 0.452572 0.931449 0.029 Uiso 1 1 calc R U . . .
C94 C 0.20386(14) 0.43425(10) 0.91254(10) 0.0306(5) Uani 1 1 d . . . . .
H94A H 0.189582 0.458549 0.882207 0.037 Uiso 1 1 calc R U . . .
H94B H 0.172669 0.403231 0.901893 0.037 Uiso 1 1 calc R U . . .
C95 C 0.18560(16) 0.45773(11) 0.96167(11) 0.0385(6) Uani 1 1 d . . . . .
H95A H 0.211490 0.491025 0.969621 0.046 Uiso 1 1 calc R U . . .
H95B H 0.129907 0.463559 0.953674 0.046 Uiso 1 1 calc R U . . .
C96 C 0.21138(15) 0.42338(10) 1.01077(10) 0.0368(6) Uani 1 1 d . . . . .
H96A H 0.202888 0.440864 1.042573 0.044 Uiso 1 1 calc R U . . .
H96B H 0.180456 0.391910 1.004727 0.044 Uiso 1 1 calc R U . . .
C97 C 0.29546(15) 0.40977(10) 1.02168(10) 0.0337(5) Uani 1 1 d . . . . .
H97A H 0.309671 0.385618 1.052154 0.040 Uiso 1 1 calc R U . . .
H97B H 0.326694 0.440809 1.032077 0.040 Uiso 1 1 calc R U . . .
C98 C 0.31290(14) 0.38593(9) 0.97235(9) 0.0285(5) Uani 1 1 d . . . . .
H98A H 0.368351 0.379108 0.980446 0.034 Uiso 1 1 calc R U . . .
H98B H 0.285757 0.353078 0.964251 0.034 Uiso 1 1 calc R U . . .
C99 C 0.30007(12) 0.34652(8) 0.86210(9) 0.0215(4) Uani 1 1 d . . . . .
H99 H 0.295487 0.323984 0.889772 0.026 Uiso 1 1 calc R U . . .
C100 C 0.30456(11) 0.32609(8) 0.81287(8) 0.0192(4) Uani 1 1 d . . . . .
C101 C 0.29778(12) 0.26891(8) 0.80492(8) 0.0203(4) Uani 1 1 d . . . . .
H101 H 0.295368 0.261280 0.766576 0.024 Uiso 1 1 calc R U . . .
C102 C 0.22422(13) 0.24870(9) 0.81626(10) 0.0285(5) Uani 1 1 d . . . . .
H10A H 0.222114 0.260658 0.852161 0.034 Uiso 1 1 calc R U . . .
H10B H 0.179513 0.262929 0.789265 0.034 Uiso 1 1 calc R U . . .
C103 C 0.21907(14) 0.19090(9) 0.81463(11) 0.0341(6) Uani 1 1 d . . . . .
H10C H 0.172659 0.179937 0.824510 0.041 Uiso 1 1 calc R U . . .
H10D H 0.214971 0.178864 0.777641 0.041 Uiso 1 1 calc R U . . .
C104 C 0.28901(15) 0.16751(9) 0.85327(11) 0.0365(6) Uani 1 1 d . . . . .
H10E H 0.291883 0.178231 0.890495 0.044 Uiso 1 1 calc R U . . .
H10F H 0.284981 0.130021 0.851539 0.044 Uiso 1 1 calc R U . . .
C105 C 0.36061(14) 0.18423(9) 0.83873(10) 0.0307(5) Uani 1 1 d . . . . .
H10G H 0.358527 0.172273 0.802028 0.037 Uiso 1 1 calc R U . . .
H10H H 0.405874 0.168738 0.864067 0.037 Uiso 1 1 calc R U . . .
C106 C 0.36828(12) 0.24200(8) 0.84106(10) 0.0254(5) Uani 1 1 d . . . . .
H10I H 0.413955 0.251956 0.829674 0.031 Uiso 1 1 calc R U . . .
H10J H 0.375930 0.253390 0.878674 0.031 Uiso 1 1 calc R U . . .
C107 C 0.00123(16) 0.31921(11) 0.74248(12) 0.0421(6) Uani 1 1 d . . . . .
H10K H -0.049621 0.308077 0.721715 0.063 Uiso 1 1 calc R U . . .
H10L H 0.009405 0.309679 0.780293 0.063 Uiso 1 1 calc R U . . .
H10M H 0.040021 0.302906 0.728219 0.063 Uiso 1 1 calc R U . . .
C108 C 0.00718(14) 0.37562(10) 0.73822(10) 0.0316(5) Uani 1 1 d . . . . .
C109 C 0.06700(14) 0.40209(10) 0.77244(10) 0.0341(5) Uani 1 1 d . . . . .
H109 H 0.101880 0.384591 0.800920 0.041 Uiso 1 1 calc R U . . .
C110 C 0.07653(15) 0.45346(11) 0.76569(11) 0.0396(6) Uani 1 1 d . . . . .
H110 H 0.117911 0.471000 0.789289 0.048 Uiso 1 1 calc R U . . .
C111 C 0.02592(19) 0.47933(12) 0.72465(13) 0.0504(7) Uani 1 1 d . . . . .
H111 H 0.032575 0.514598 0.719621 0.061 Uiso 1 1 calc R U . . .
C112 C -0.03416(19) 0.45364(11) 0.69112(13) 0.0513(8) Uani 1 1 d . . . . .
H112 H -0.069298 0.471405 0.663004 0.062 Uiso 1 1 calc R U . . .
C113 C -0.04406(15) 0.40222(10) 0.69785(11) 0.0384(6) Uani 1 1 d . . . . .
H113 H -0.086239 0.385047 0.674658 0.046 Uiso 1 1 calc R U . . .
C114 C -0.1257(2) 0.43887(12) 0.96408(14) 0.0569(8) Uani 1 1 d . . . . .
H11A H -0.119853 0.402270 0.959571 0.085 Uiso 1 1 calc R U . . .
H11B H -0.179908 0.447066 0.957771 0.085 Uiso 1 1 calc R U . . .
H11C H -0.097904 0.448803 1.000751 0.085 Uiso 1 1 calc R U . . .
C115 C -0.09390(15) 0.46732(10) 0.92432(11) 0.0368(6) Uani 1 1 d . . . . .
C116 C -0.09323(16) 0.44499(10) 0.87581(12) 0.0410(6) Uani 1 1 d . . . . .
H116 H -0.112228 0.411436 0.868087 0.049 Uiso 1 1 calc R U . . .
C117 C -0.06539(16) 0.47075(11) 0.83855(12) 0.0432(6) Uani 1 1 d . . . . .
H117 H -0.064713 0.454733 0.805732 0.052 Uiso 1 1 calc R U . . .
C118 C -0.03864(16) 0.51962(12) 0.84899(12) 0.0455(7) Uani 1 1 d . . . . .
H118 H -0.020045 0.537564 0.823252 0.055 Uiso 1 1 calc R U . . .
C119 C -0.03894(18) 0.54251(11) 0.89719(13) 0.0471(7) Uani 1 1 d . . . . .
H119 H -0.020743 0.576291 0.904470 0.056 Uiso 1 1 calc R U . . .
C120 C -0.06570(16) 0.51628(10) 0.93479(12) 0.0405(6) Uani 1 1 d . . . . .
H120 H -0.064747 0.531967 0.968077 0.049 Uiso 1 1 calc R U . . .
C121 C 0.5062(2) 0.58634(15) 0.60952(17) 0.0731(11) Uani 1 1 d D . . . .
H12C H 0.458226 0.579301 0.618517 0.110 Uiso 1 1 calc R U . . .
H12D H 0.540517 0.557178 0.619645 0.110 Uiso 1 1 calc R U . . .
H12E H 0.495582 0.592384 0.570755 0.110 Uiso 1 1 calc R U . . .
C122 C 0.54181(17) 0.63090(11) 0.63853(12) 0.0468(7) Uani 1 1 d D . . . .
C123 C 0.60465(18) 0.65420(13) 0.62804(14) 0.0546(8) Uani 1 1 d D . . . .
H123 H 0.624713 0.640963 0.600506 0.066 Uiso 1 1 calc R U . . .
C124 C 0.6381(2) 0.69556(13) 0.65633(16) 0.0621(9) Uani 1 1 d D . . . .
H124 H 0.681657 0.709953 0.648468 0.075 Uiso 1 1 calc R U . . .
C125 C 0.6116(2) 0.71688(13) 0.69512(14) 0.0600(9) Uani 1 1 d . . . . .
H125 H 0.635449 0.745852 0.714473 0.072 Uiso 1 1 calc R U . . .
C126 C 0.5481(2) 0.69484(13) 0.70562(16) 0.0636(9) Uani 1 1 d . . . . .
H126 H 0.527929 0.709468 0.732442 0.076 Uiso 1 1 calc R U . . .
C127 C 0.51292(19) 0.65207(12) 0.67831(13) 0.0522(8) Uani 1 1 d . . . . .
H127 H 0.469791 0.637501 0.686661 0.063 Uiso 1 1 calc R U . . .
C128 C 0.15029(19) 0.21302(13) 0.65915(14) 0.0557(8) Uani 1 1 d . . . . .
H12F H 0.195127 0.201970 0.687448 0.084 Uiso 1 1 calc R U . . .
H12G H 0.129922 0.244310 0.670444 0.084 Uiso 1 1 calc R U . . .
H12H H 0.164949 0.219335 0.625933 0.084 Uiso 1 1 calc R U . . .
C129 C 0.09048(15) 0.17243(10) 0.64943(11) 0.0371(6) Uani 1 1 d . . . . .
C130 C 0.07145(18) 0.14583(13) 0.60211(13) 0.0502(7) Uani 1 1 d . . . . .
H130 H 0.096603 0.153280 0.575266 0.060 Uiso 1 1 calc R U . . .
C131 C 0.0160(2) 0.10809(13) 0.59265(14) 0.0590(9) Uani 1 1 d . . . . .
H131 H 0.002722 0.090604 0.559229 0.071 Uiso 1 1 calc R U . . .
C132 C -0.01990(18) 0.09599(12) 0.63160(13) 0.0486(7) Uani 1 1 d . . . . .
H132 H -0.055913 0.069054 0.626060 0.058 Uiso 1 1 calc R U . . .
C133 C -0.00278(17) 0.12346(12) 0.67852(12) 0.0486(7) Uani 1 1 d . . . . .
H133 H -0.029009 0.116565 0.704893 0.058 Uiso 1 1 calc R U . . .
C134 C 0.05209(17) 0.16093(12) 0.68773(12) 0.0466(7) Uani 1 1 d . . . . .
H134 H 0.063871 0.179167 0.720696 0.056 Uiso 1 1 calc R U . . .
C135 C 1.0418(4) 0.4726(3) 0.5381(3) 0.120(2) Uiso 1 1 d D . . . .
C136 C 1.0200(4) 0.4539(3) 0.4892(3) 0.121(2) Uiso 1 1 d D . . . .
H136 H 1.036715 0.420475 0.484453 0.145 Uiso 1 1 calc R U . . .
C137 C 0.9780(5) 0.4763(3) 0.4468(3) 0.150(3) Uiso 1 1 d D . . . .
H137 H 0.962484 0.462154 0.411679 0.180 Uiso 1 1 calc R U . . .
C138 C 1.0883(7) 0.4546(5) 0.5847(5) 0.129(4) Uiso 0.5 1 d D . P . .
H13C H 1.069672 0.421428 0.592848 0.194 Uiso 0.5 1 calc R U P . .
H13D H 1.088538 0.478365 0.613970 0.194 Uiso 0.5 1 calc R U P . .
H13E H 1.140209 0.451011 0.581083 0.194 Uiso 0.5 1 calc R U P . .


_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
I1 Mg2 2.623(8) . ?
I1 Mg1 2.630(8) . ?
Mg1 O1 1.89(2) . ?
Mg1 N1 2.0876(17) . ?
Mg1 N2 2.0968(18) . ?
Mg1 I2 2.650(19) . ?
Mg1 Mg2 3.0208(9) . ?
O1 Mg2 1.95(2) . ?
O1 H1 0.9500 . ?
N1 C25 1.334(3) . ?
N1 C1 1.451(3) . ?
C1 C2 1.401(3) . ?
C1 C18 1.408(3) . ?
I2 Mg2 2.622(19) . ?
Mg2 N4 2.0891(18) . ?
Mg2 N3 2.0982(19) . ?
N2 C28 1.334(3) . ?
N2 C30 1.448(2) . ?
C2 C9 1.403(3) . ?
C2 C3 1.523(3) . ?
N3 C78 1.331(3) . ?
N3 C54 1.443(3) . ?
C3 C8 1.530(3) . ?
C3 C4 1.537(3) . ?
C3 H3 1.0000 . ?
N4 C81 1.335(3) . ?
N4 C83 1.447(3) . ?
C4 C5 1.528(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.508(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.507(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.527(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C17 1.390(3) . ?
C10 C11 1.525(3) . ?
C11 C12 1.520(3) . ?
C11 C16 1.535(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.537(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.519(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.533(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.520(3) . ?
C19 C24 1.512(3) . ?
C19 C20 1.540(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.523(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.514(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.528(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.531(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.400(3) . ?
C25 C26 1.521(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.402(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.515(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C47 1.402(3) . ?
C30 C31 1.408(3) . ?
C31 C38 1.394(3) . ?
C31 C32 1.522(3) . ?
C32 C33 1.525(3) . ?
C32 C37 1.532(3) . ?
C32 H32 1.0000 . ?
C33 C34 1.528(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.499(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.507(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.528(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C39 C46 1.386(3) . ?
C39 C40 1.519(3) . ?
C40 C45 1.531(3) . ?
C40 C41 1.532(3) . ?
C40 H40 1.0000 . ?
C41 C42 1.529(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.526(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.524(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.532(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.405(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.518(3) . ?
C48 C49 1.527(3) . ?
C48 C53 1.530(3) . ?
C48 H48 1.0000 . ?
C49 C50 1.526(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.516(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.514(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.529(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C71 1.400(3) . ?
C54 C55 1.406(3) . ?
C55 C62 1.401(3) . ?
C55 C56 1.516(3) . ?
C56 C61 1.519(4) . ?
C56 C57 1.519(3) . ?
C56 H56 1.0000 . ?
C57 C58 1.526(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.511(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.519(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.531(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.383(3) . ?
C62 H62 0.9500 . ?
C63 C70 1.395(3) . ?
C63 C64 1.524(3) . ?
C64 C65 1.532(3) . ?
C64 C69 1.537(3) . ?
C64 H64 1.0000 . ?
C65 C66 1.528(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.523(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.527(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.528(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.402(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.525(3) . ?
C72 C77 1.524(3) . ?
C72 C73 1.528(3) . ?
C72 H72 1.0000 . ?
C73 C74 1.535(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.518(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.508(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.530(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C80 1.401(3) . ?
C78 C79 1.517(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.395(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.518(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C100 1.404(3) . ?
C83 C84 1.412(3) . ?
C84 C91 1.396(3) . ?
C84 C85 1.517(3) . ?
C85 C90 1.523(3) . ?
C85 C86 1.526(3) . ?
C85 H85 1.0000 . ?
C86 C87 1.531(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.515(4) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.518(4) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.524(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.389(3) . ?
C91 H91 0.9500 . ?
C92 C99 1.383(3) . ?
C92 C93 1.525(3) . ?
C93 C98 1.529(3) . ?
C93 C94 1.538(3) . ?
C93 H93 1.0000 . ?
C94 C95 1.528(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.524(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.522(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.530(3) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.404(3) . ?
C99 H99 0.9500 . ?
C100 C101 1.520(3) . ?
C101 C106 1.539(3) . ?
C101 C102 1.542(3) . ?
C101 H101 1.0000 . ?
C102 C103 1.525(3) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 C104 1.518(4) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 C105 1.517(4) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C105 C106 1.527(3) . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C106 H10I 0.9900 . ?
C106 H10J 0.9900 . ?
C107 C108 1.496(4) . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C108 C113 1.385(4) . ?
C108 C109 1.389(4) . ?
C109 C110 1.381(4) . ?
C109 H109 0.9500 . ?
C110 C111 1.380(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.374(4) . ?
C111 H111 0.9500 . ?
C112 C113 1.383(4) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C115 1.508(4) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C120 1.387(4) . ?
C115 C116 1.387(4) . ?
C116 C117 1.382(4) . ?
C116 H116 0.9500 . ?
C117 C118 1.376(4) . ?
C117 H117 0.9500 . ?
C118 C119 1.385(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.384(4) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.447(5) . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C122 C123 1.389(4) . ?
C122 C127 1.392(4) . ?
C123 C124 1.359(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.348(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.384(5) . ?
C125 H125 0.9500 . ?
C126 C127 1.389(5) . ?
C126 H126 0.9500 . ?
C127 H127 0.9500 . ?
C128 C129 1.497(4) . ?
C128 H12F 0.9800 . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C129 C130 1.369(4) . ?
C129 C134 1.392(4) . ?
C130 C131 1.390(4) . ?
C130 H130 0.9500 . ?
C131 C132 1.378(5) . ?
C131 H131 0.9500 . ?
C132 C133 1.373(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.378(4) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C136 1.312(7) . ?
C135 C138 1.355(9) . ?
C135 C137 1.472(9) 3_766 ?
C136 C137 1.296(7) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C138 H13C 0.9800 . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mg2 I1 Mg1 70.20(19) . . ?
O1 Mg1 N1 141.8(7) . . ?
O1 Mg1 N2 107.6(7) . . ?
N1 Mg1 N2 91.00(7) . . ?
O1 Mg1 I1 93.4(8) . . ?
N1 Mg1 I1 98.44(17) . . ?
N2 Mg1 I1 131.87(17) . . ?
N1 Mg1 I2 129.0(4) . . ?
N2 Mg1 I2 100.2(4) . . ?
O1 Mg1 Mg2 38.8(7) . . ?
N1 Mg1 Mg2 134.68(6) . . ?
N2 Mg1 Mg2 134.32(5) . . ?
I1 Mg1 Mg2 54.79(17) . . ?
I2 Mg1 Mg2 54.6(4) . . ?
Mg1 O1 Mg2 103.8(12) . . ?
Mg1 O1 H1 128.1 . . ?
Mg2 O1 H1 128.1 . . ?
C25 N1 C1 114.14(16) . . ?
C25 N1 Mg1 124.83(14) . . ?
C1 N1 Mg1 120.99(12) . . ?
C2 C1 C18 121.16(18) . . ?
C2 C1 N1 119.32(17) . . ?
C18 C1 N1 119.35(18) . . ?
Mg2 I2 Mg1 69.9(5) . . ?
O1 Mg2 N4 132.0(7) . . ?
O1 Mg2 N3 117.1(7) . . ?
N4 Mg2 N3 90.86(7) . . ?
N4 Mg2 I2 129.8(4) . . ?
N3 Mg2 I2 99.5(4) . . ?
O1 Mg2 I1 92.3(8) . . ?
N4 Mg2 I1 101.66(17) . . ?
N3 Mg2 I1 126.29(17) . . ?
O1 Mg2 Mg1 37.4(7) . . ?
N4 Mg2 Mg1 134.85(6) . . ?
N3 Mg2 Mg1 134.29(5) . . ?
I2 Mg2 Mg1 55.5(4) . . ?
I1 Mg2 Mg1 55.01(16) . . ?
C28 N2 C30 115.66(17) . . ?
C28 N2 Mg1 124.97(14) . . ?
C30 N2 Mg1 119.36(13) . . ?
C1 C2 C9 118.28(18) . . ?
C1 C2 C3 122.54(18) . . ?
C9 C2 C3 119.11(18) . . ?
C78 N3 C54 115.46(17) . . ?
C78 N3 Mg2 125.03(14) . . ?
C54 N3 Mg2 119.36(13) . . ?
C2 C3 C8 111.20(17) . . ?
C2 C3 C4 112.25(17) . . ?
C8 C3 C4 109.57(18) . . ?
C2 C3 H3 107.9 . . ?
C8 C3 H3 107.9 . . ?
C4 C3 H3 107.9 . . ?
C81 N4 C83 114.78(16) . . ?
C81 N4 Mg2 124.68(14) . . ?
C83 N4 Mg2 120.53(13) . . ?
C5 C4 C3 112.46(19) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 111.2(2) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 110.8(2) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C8 112.1(2) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C3 112.3(2) . . ?
C7 C8 H8A 109.1 . . ?
C3 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C3 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C2 121.99(19) . . ?
C10 C9 H9 119.0 . . ?
C2 C9 H9 119.0 . . ?
C9 C10 C17 118.18(19) . . ?
C9 C10 C11 122.45(19) . . ?
C17 C10 C11 119.13(18) . . ?
C12 C11 C10 114.92(18) . . ?
C12 C11 C16 110.18(18) . . ?
C10 C11 C16 108.92(18) . . ?
C12 C11 H11 107.5 . . ?
C10 C11 H11 107.5 . . ?
C16 C11 H11 107.5 . . ?
C11 C12 C13 111.80(19) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 111.2(2) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 111.0(2) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.1(2) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 112.8(2) . . ?
C15 C16 H16A 109.0 . . ?
C11 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C11 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C10 C17 C18 122.46(19) . . ?
C10 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C1 117.90(19) . . ?
C17 C18 C19 120.14(18) . . ?
C1 C18 C19 121.82(18) . . ?
C24 C19 C18 113.75(18) . . ?
C24 C19 C20 109.42(19) . . ?
C18 C19 C20 112.68(18) . . ?
C24 C19 H19 106.9 . . ?
C18 C19 H19 106.9 . . ?
C20 C19 H19 106.9 . . ?
C21 C20 C19 111.6(2) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 111.4(2) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 110.7(2) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 111.6(2) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C23 111.0(2) . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N1 C25 C27 124.80(18) . . ?
N1 C25 C26 119.84(18) . . ?
C27 C25 C26 115.35(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C28 130.03(19) . . ?
C25 C27 H27 115.0 . . ?
C28 C27 H27 115.0 . . ?
N2 C28 C27 124.33(19) . . ?
N2 C28 C29 120.82(18) . . ?
C27 C28 C29 114.83(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C47 C30 C31 120.44(18) . . ?
C47 C30 N2 118.96(18) . . ?
C31 C30 N2 120.59(18) . . ?
C38 C31 C30 118.34(19) . . ?
C38 C31 C32 119.21(19) . . ?
C30 C31 C32 122.44(19) . . ?
C31 C32 C33 111.12(18) . . ?
C31 C32 C37 112.84(19) . . ?
C33 C32 C37 110.3(2) . . ?
C31 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C37 C32 H32 107.5 . . ?
C32 C33 C34 111.6(2) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 111.4(3) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 110.7(3) . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C37 111.1(2) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C32 112.1(2) . . ?
C36 C37 H37A 109.2 . . ?
C32 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C32 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C31 122.7(2) . . ?
C39 C38 H38 118.6 . . ?
C31 C38 H38 118.6 . . ?
C46 C39 C38 117.68(19) . . ?
C46 C39 C40 122.71(19) . . ?
C38 C39 C40 119.61(19) . . ?
C39 C40 C45 114.34(18) . . ?
C39 C40 C41 111.71(17) . . ?
C45 C40 C41 109.42(18) . . ?
C39 C40 H40 107.0 . . ?
C45 C40 H40 107.0 . . ?
C41 C40 H40 107.0 . . ?
C42 C41 C40 111.49(18) . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C41 111.5(2) . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 111.3(2) . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 111.0(2) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C40 C45 C44 111.37(19) . . ?
C40 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C40 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C39 C46 C47 122.1(2) . . ?
C39 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C30 C47 C46 118.66(19) . . ?
C30 C47 C48 122.89(18) . . ?
C46 C47 C48 118.41(19) . . ?
C47 C48 C49 112.41(18) . . ?
C47 C48 C53 110.87(19) . . ?
C49 C48 C53 110.6(2) . . ?
C47 C48 H48 107.6 . . ?
C49 C48 H48 107.6 . . ?
C53 C48 H48 107.6 . . ?
C50 C49 C48 112.96(19) . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
C48 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C51 C50 C49 110.8(2) . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 110.4(2) . . ?
C52 C51 H51A 109.6 . . ?
C50 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C50 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 C53 111.0(2) . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C48 112.7(2) . . ?
C52 C53 H53A 109.0 . . ?
C48 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C48 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C71 C54 C55 120.78(19) . . ?
C71 C54 N3 121.04(18) . . ?
C55 C54 N3 118.15(18) . . ?
C62 C55 C54 118.47(19) . . ?
C62 C55 C56 119.63(19) . . ?
C54 C55 C56 121.83(18) . . ?
C55 C56 C61 111.5(2) . . ?
C55 C56 C57 113.60(18) . . ?
C61 C56 C57 110.4(2) . . ?
C55 C56 H56 107.0 . . ?
C61 C56 H56 107.0 . . ?
C57 C56 H56 107.0 . . ?
C56 C57 C58 112.25(19) . . ?
C56 C57 H57A 109.2 . . ?
C58 C57 H57A 109.2 . . ?
C56 C57 H57B 109.2 . . ?
C58 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C57 111.2(2) . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C58 C59 C60 110.3(2) . . ?
C58 C59 H59A 109.6 . . ?
C60 C59 H59A 109.6 . . ?
C58 C59 H59B 109.6 . . ?
C60 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 C61 110.9(3) . . ?
C59 C60 H60A 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 108.0 . . ?
C56 C61 C60 112.1(2) . . ?
C56 C61 H61A 109.2 . . ?
C60 C61 H61A 109.2 . . ?
C56 C61 H61B 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C63 C62 C55 122.2(2) . . ?
C63 C62 H62 118.9 . . ?
C55 C62 H62 118.9 . . ?
C62 C63 C70 118.13(19) . . ?
C62 C63 C64 122.46(19) . . ?
C70 C63 C64 119.39(19) . . ?
C63 C64 C65 114.13(18) . . ?
C63 C64 C69 112.09(17) . . ?
C65 C64 C69 108.94(18) . . ?
C63 C64 H64 107.1 . . ?
C65 C64 H64 107.1 . . ?
C69 C64 H64 107.1 . . ?
C66 C65 C64 111.14(19) . . ?
C66 C65 H65A 109.4 . . ?
C64 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C67 C66 C65 110.9(2) . . ?
C67 C66 H66A 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C66 C67 C68 111.4(2) . . ?
C66 C67 H67A 109.3 . . ?
C68 C67 H67A 109.3 . . ?
C66 C67 H67B 109.3 . . ?
C68 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
C67 C68 C69 111.3(2) . . ?
C67 C68 H68A 109.4 . . ?
C69 C68 H68A 109.4 . . ?
C67 C68 H68B 109.4 . . ?
C69 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C68 C69 C64 111.28(18) . . ?
C68 C69 H69A 109.4 . . ?
C64 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C64 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C63 C70 C71 122.1(2) . . ?
C63 C70 H70 119.0 . . ?
C71 C70 H70 119.0 . . ?
C54 C71 C70 118.38(19) . . ?
C54 C71 C72 121.48(18) . . ?
C70 C71 C72 120.13(19) . . ?
C77 C72 C71 113.44(18) . . ?
C77 C72 C73 109.6(2) . . ?
C71 C72 C73 112.45(18) . . ?
C77 C72 H72 107.0 . . ?
C71 C72 H72 107.0 . . ?
C73 C72 H72 107.0 . . ?
C72 C73 C74 110.3(2) . . ?
C72 C73 H73A 109.6 . . ?
C74 C73 H73A 109.6 . . ?
C72 C73 H73B 109.6 . . ?
C74 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
C75 C74 C73 111.6(2) . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74B 109.3 . . ?
C73 C74 H74B 109.3 . . ?
H74A C74 H74B 108.0 . . ?
C76 C75 C74 111.0(2) . . ?
C76 C75 H75A 109.4 . . ?
C74 C75 H75A 109.4 . . ?
C76 C75 H75B 109.4 . . ?
C74 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C75 C76 C77 110.6(2) . . ?
C75 C76 H76A 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
C72 C77 C76 111.6(2) . . ?
C72 C77 H77A 109.3 . . ?
C76 C77 H77A 109.3 . . ?
C72 C77 H77B 109.3 . . ?
C76 C77 H77B 109.3 . . ?
H77A C77 H77B 108.0 . . ?
N3 C78 C80 124.26(19) . . ?
N3 C78 C79 120.83(19) . . ?
C80 C78 C79 114.88(19) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C78 130.1(2) . . ?
C81 C80 H80 115.0 . . ?
C78 C80 H80 115.0 . . ?
N4 C81 C80 124.91(19) . . ?
N4 C81 C82 120.15(19) . . ?
C80 C81 C82 114.93(19) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C100 C83 C84 120.22(18) . . ?
C100 C83 N4 119.70(18) . . ?
C84 C83 N4 120.01(18) . . ?
C91 C84 C83 118.62(19) . . ?
C91 C84 C85 119.51(19) . . ?
C83 C84 C85 121.81(19) . . ?
C84 C85 C90 112.65(19) . . ?
C84 C85 C86 112.65(19) . . ?
C90 C85 C86 109.5(2) . . ?
C84 C85 H85 107.2 . . ?
C90 C85 H85 107.2 . . ?
C86 C85 H85 107.2 . . ?
C85 C86 C87 111.4(2) . . ?
C85 C86 H86A 109.4 . . ?
C87 C86 H86A 109.4 . . ?
C85 C86 H86B 109.4 . . ?
C87 C86 H86B 109.4 . . ?
H86A C86 H86B 108.0 . . ?
C88 C87 C86 111.6(2) . . ?
C88 C87 H87A 109.3 . . ?
C86 C87 H87A 109.3 . . ?
C88 C87 H87B 109.3 . . ?
C86 C87 H87B 109.3 . . ?
H87A C87 H87B 108.0 . . ?
C87 C88 C89 110.5(2) . . ?
C87 C88 H88A 109.5 . . ?
C89 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
C88 C89 C90 110.8(2) . . ?
C88 C89 H89A 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 108.1 . . ?
C85 C90 C89 111.8(2) . . ?
C85 C90 H90A 109.3 . . ?
C89 C90 H90A 109.3 . . ?
C85 C90 H90B 109.3 . . ?
C89 C90 H90B 109.3 . . ?
H90A C90 H90B 107.9 . . ?
C92 C91 C84 122.34(19) . . ?
C92 C91 H91 118.8 . . ?
C84 C91 H91 118.8 . . ?
C99 C92 C91 117.88(19) . . ?
C99 C92 C93 122.21(19) . . ?
C91 C92 C93 119.72(19) . . ?
C92 C93 C98 114.65(18) . . ?
C92 C93 C94 109.12(18) . . ?
C98 C93 C94 109.55(19) . . ?
C92 C93 H93 107.8 . . ?
C98 C93 H93 107.8 . . ?
C94 C93 H93 107.8 . . ?
C95 C94 C93 112.6(2) . . ?
C95 C94 H94A 109.1 . . ?
C93 C94 H94A 109.1 . . ?
C95 C94 H94B 109.1 . . ?
C93 C94 H94B 109.1 . . ?
H94A C94 H94B 107.8 . . ?
C96 C95 C94 111.3(2) . . ?
C96 C95 H95A 109.4 . . ?
C94 C95 H95A 109.4 . . ?
C96 C95 H95B 109.4 . . ?
C94 C95 H95B 109.4 . . ?
H95A C95 H95B 108.0 . . ?
C97 C96 C95 111.1(2) . . ?
C97 C96 H96A 109.4 . . ?
C95 C96 H96A 109.4 . . ?
C97 C96 H96B 109.4 . . ?
C95 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?
C96 C97 C98 111.6(2) . . ?
C96 C97 H97A 109.3 . . ?
C98 C97 H97A 109.3 . . ?
C96 C97 H97B 109.3 . . ?
C98 C97 H97B 109.3 . . ?
H97A C97 H97B 108.0 . . ?
C93 C98 C97 111.87(19) . . ?
C93 C98 H98A 109.2 . . ?
C97 C98 H98A 109.2 . . ?
C93 C98 H98B 109.2 . . ?
C97 C98 H98B 109.2 . . ?
H98A C98 H98B 107.9 . . ?
C92 C99 C100 122.48(19) . . ?
C92 C99 H99 118.8 . . ?
C100 C99 H99 118.8 . . ?
C99 C100 C83 118.43(19) . . ?
C99 C100 C101 118.65(18) . . ?
C83 C100 C101 122.90(18) . . ?
C100 C101 C106 110.52(17) . . ?
C100 C101 C102 111.03(17) . . ?
C106 C101 C102 110.49(18) . . ?
C100 C101 H101 108.2 . . ?
C106 C101 H101 108.2 . . ?
C102 C101 H101 108.2 . . ?
C103 C102 C101 112.91(19) . . ?
C103 C102 H10A 109.0 . . ?
C101 C102 H10A 109.0 . . ?
C103 C102 H10B 109.0 . . ?
C101 C102 H10B 109.0 . . ?
H10A C102 H10B 107.8 . . ?
C104 C103 C102 110.6(2) . . ?
C104 C103 H10C 109.5 . . ?
C102 C103 H10C 109.5 . . ?
C104 C103 H10D 109.5 . . ?
C102 C103 H10D 109.5 . . ?
H10C C103 H10D 108.1 . . ?
C105 C104 C103 110.1(2) . . ?
C105 C104 H10E 109.6 . . ?
C103 C104 H10E 109.6 . . ?
C105 C104 H10F 109.6 . . ?
C103 C104 H10F 109.6 . . ?
H10E C104 H10F 108.2 . . ?
C104 C105 C106 110.78(19) . . ?
C104 C105 H10G 109.5 . . ?
C106 C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
C106 C105 H10H 109.5 . . ?
H10G C105 H10H 108.1 . . ?
C105 C106 C101 112.49(18) . . ?
C105 C106 H10I 109.1 . . ?
C101 C106 H10I 109.1 . . ?
C105 C106 H10J 109.1 . . ?
C101 C106 H10J 109.1 . . ?
H10I C106 H10J 107.8 . . ?
C108 C107 H10K 109.5 . . ?
C108 C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C108 C107 H10M 109.5 . . ?
H10K C107 H10M 109.5 . . ?
H10L C107 H10M 109.5 . . ?
C113 C108 C109 118.4(2) . . ?
C113 C108 C107 120.7(2) . . ?
C109 C108 C107 120.8(2) . . ?
C110 C109 C108 121.0(2) . . ?
C110 C109 H109 119.5 . . ?
C108 C109 H109 119.5 . . ?
C111 C110 C109 120.0(3) . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
C112 C111 C110 119.4(3) . . ?
C112 C111 H111 120.3 . . ?
C110 C111 H111 120.3 . . ?
C111 C112 C113 120.7(3) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 H112 119.6 . . ?
C112 C113 C108 120.4(3) . . ?
C112 C113 H113 119.8 . . ?
C108 C113 H113 119.8 . . ?
C115 C114 H11A 109.5 . . ?
C115 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C115 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C120 C115 C116 118.4(3) . . ?
C120 C115 C114 121.3(3) . . ?
C116 C115 C114 120.3(3) . . ?
C117 C116 C115 121.1(3) . . ?
C117 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C118 C117 C116 120.0(3) . . ?
C118 C117 H117 120.0 . . ?
C116 C117 H117 120.0 . . ?
C117 C118 C119 119.7(3) . . ?
C117 C118 H118 120.2 . . ?
C119 C118 H118 120.2 . . ?
C120 C119 C118 120.2(3) . . ?
C120 C119 H119 119.9 . . ?
C118 C119 H119 119.9 . . ?
C119 C120 C115 120.6(3) . . ?
C119 C120 H120 119.7 . . ?
C115 C120 H120 119.7 . . ?
C122 C121 H12C 109.5 . . ?
C122 C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C122 C121 H12E 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C123 C122 C127 117.7(3) . . ?
C123 C122 C121 122.3(3) . . ?
C127 C122 C121 120.0(3) . . ?
C124 C123 C122 121.4(3) . . ?
C124 C123 H123 119.3 . . ?
C122 C123 H123 119.3 . . ?
C125 C124 C123 122.3(3) . . ?
C125 C124 H124 118.8 . . ?
C123 C124 H124 118.8 . . ?
C124 C125 C126 117.3(3) . . ?
C124 C125 H125 121.4 . . ?
C126 C125 H125 121.4 . . ?
C125 C126 C127 122.3(3) . . ?
C125 C126 H126 118.8 . . ?
C127 C126 H126 118.8 . . ?
C126 C127 C122 119.0(3) . . ?
C126 C127 H127 120.5 . . ?
C122 C127 H127 120.5 . . ?
C129 C128 H12F 109.5 . . ?
C129 C128 H12G 109.5 . . ?
H12F C128 H12G 109.5 . . ?
C129 C128 H12H 109.5 . . ?
H12F C128 H12H 109.5 . . ?
H12G C128 H12H 109.5 . . ?
C130 C129 C134 118.0(3) . . ?
C130 C129 C128 120.7(3) . . ?
C134 C129 C128 121.3(3) . . ?
C129 C130 C131 121.2(3) . . ?
C129 C130 H130 119.4 . . ?
C131 C130 H130 119.4 . . ?
C132 C131 C130 120.2(3) . . ?
C132 C131 H131 119.9 . . ?
C130 C131 H131 119.9 . . ?
C133 C132 C131 119.0(3) . . ?
C133 C132 H132 120.5 . . ?
C131 C132 H132 120.5 . . ?
C132 C133 C134 120.6(3) . . ?
C132 C133 H133 119.7 . . ?
C134 C133 H133 119.7 . . ?
C133 C134 C129 120.9(3) . . ?
C133 C134 H134 119.5 . . ?
C129 C134 H134 119.5 . . ?
C136 C135 C138 132.6(9) . . ?
C136 C135 C137 124.5(6) . 3_766 ?
C138 C135 C137 102.8(8) . 3_766 ?
C137 C136 C135 126.7(8) . . ?
C137 C136 H136 116.7 . . ?
C135 C136 H136 116.7 . . ?
C136 C137 C135 108.8(7) . 3_766 ?
C136 C137 H137 125.6 . . ?
C135 C137 H137 125.6 3_766 . ?
C135 C138 H13C 109.5 . . ?
C135 C138 H13D 109.5 . . ?
H13C C138 H13D 109.5 . . ?
C135 C138 H13E 109.5 . . ?
H13C C138 H13E 109.5 . . ?
H13D C138 H13E 109.5 . . ?

_refine_diff_density_max         1.047
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_Cj1404
_database_code_depnum_ccdc_archive 'CCDC 1983491'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H144 Mg4 N12 O4'
_chemical_formula_weight         1879.67

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

_space_group_crystal_system      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                   15.1058(2)
_cell_length_b                   19.0783(2)
_cell_length_c                   20.0582(2)
_cell_angle_alpha                85.7620(10)
_cell_angle_beta                 88.9090(10)
_cell_angle_gamma                66.9980(10)
_cell_volume                     5306.17(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    35359
_cell_measurement_theta_min      3.7770
_cell_measurement_theta_max      76.6240

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             2020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.767
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100505
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         6.362
_diffrn_reflns_theta_max         69.000
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19711
_reflns_number_gt                16809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1092P)²+2.3820P] 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         19711
_refine_ls_number_parameters     1271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1771
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_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 0.45767(4) 1.08566(3) 0.96746(3) 0.02896(15) Uani 1 1 d . . . . .
O1 O 0.52757(10) 0.97730(7) 0.94462(7) 0.0351(3) Uani 1 1 d . . . . .
N1 N 0.51754(12) 1.13549(9) 0.89386(9) 0.0315(4) Uani 1 1 d . . . . .
C1 C 0.52499(16) 1.25679(12) 0.85229(12) 0.0391(5) Uani 1 1 d . . . . .
H1A H 0.581401 1.247134 0.880495 0.059 Uiso 1 1 calc R U . . .
H1B H 0.482642 1.311023 0.851289 0.059 Uiso 1 1 calc R U . . .
H1C H 0.545795 1.243022 0.806797 0.059 Uiso 1 1 calc R U . . .
Mg2 Mg 0.62325(4) 0.71497(3) 0.97545(3) 0.02798(15) Uani 1 1 d . . . . .
O2 O 0.58441(9) 0.82723(7) 0.96639(7) 0.0296(3) Uani 1 1 d . . . . .
N2 N 0.32640(12) 1.13922(9) 0.91435(9) 0.0319(4) Uani 1 1 d . . . . .
C2 C 0.47134(15) 1.20936(11) 0.88044(11) 0.0328(4) Uani 1 1 d . . . . .
Mg3 Mg 0.45521(5) 0.56514(4) 0.55098(3) 0.03191(16) Uani 1 1 d . . . . .
O3 O 0.57132(10) 0.46817(8) 0.53758(8) 0.0369(3) Uani 1 1 d . . . . .
N3 N 0.67822(11) 0.72892(9) 0.87783(9) 0.0299(3) Uani 1 1 d . . . . .
C3 C 0.37096(14) 1.24753(11) 0.89087(11) 0.0340(4) Uani 1 1 d . . . . .
H3 H 0.346663 1.300775 0.896357 0.041 Uiso 1 1 calc R U . . .
Mg4 Mg 0.72937(5) 0.23218(4) 0.45058(4) 0.03870(17) Uani 1 1 d . . . . .
O4 O 0.65820(10) 0.33388(8) 0.48484(7) 0.0345(3) Uani 1 1 d . . . . .
N4 N 0.74562(17) 0.79099(11) 0.68476(10) 0.0483(5) Uani 1 1 d . . . . .
C4 C 0.30362(14) 1.21089(11) 0.89367(11) 0.0325(4) Uani 1 1 d . . . . .
N5 N 0.72028(12) 0.60210(9) 1.00329(9) 0.0307(3) Uani 1 1 d . . . . .
C5 C 0.20303(15) 1.25886(12) 0.86827(12) 0.0395(5) Uani 1 1 d . . . . .
H5A H 0.188061 1.235317 0.830585 0.059 Uiso 1 1 calc R U . . .
H5B H 0.198734 1.310235 0.853540 0.059 Uiso 1 1 calc R U . . .
H5C H 0.156999 1.262167 0.904211 0.059 Uiso 1 1 calc R U . . .
N6 N 0.51856(12) 0.67459(9) 0.95142(9) 0.0321(4) Uani 1 1 d . . . . .
C6 C 0.60936(14) 1.09679(11) 0.86485(11) 0.0331(4) Uani 1 1 d . . . . .
N7 N 0.37504(12) 0.55575(10) 0.63606(9) 0.0341(4) Uani 1 1 d . . . . .
C7 C 0.61656(16) 1.08391(12) 0.79689(11) 0.0372(5) Uani 1 1 d . . . . .
N8 N 0.52431(12) 0.61485(10) 0.60915(9) 0.0339(4) Uani 1 1 d . . . . .
C8 C 0.70601(17) 1.03933(13) 0.77173(13) 0.0444(5) Uani 1 1 d . . . . .
H8 H 0.711094 1.030571 0.725532 0.053 Uiso 1 1 calc R U . . .
N9 N 0.81856(15) 0.22608(11) 0.53476(11) 0.0452(5) Uani 1 1 d . . . . .
C9 C 0.78732(17) 1.00753(14) 0.81159(14) 0.0488(6) Uani 1 1 d . . . . .
N10 N 1.00445(16) 0.26015(13) 0.66832(12) 0.0551(5) Uani 1 1 d . . . . .
C10 C 0.77836(16) 1.02140(13) 0.87874(14) 0.0447(5) Uani 1 1 d . . . . .
H10 H 0.833869 1.000407 0.906796 0.054 Uiso 1 1 calc R U . . .
N11 N 0.69225(16) 0.13841(11) 0.47419(10) 0.0457(5) Uani 1 1 d . . . . .
C11 C 0.69048(15) 1.06518(12) 0.90639(12) 0.0368(5) Uani 1 1 d . . . . .
N12 N 0.84631(14) 0.16573(10) 0.39201(10) 0.0421(4) Uani 1 1 d . . . . .
C12 C 0.52932(19) 1.11456(15) 0.75169(13) 0.0482(5) Uani 1 1 d . . . . .
H12A H 0.473997 1.111281 0.775978 0.072 Uiso 1 1 calc R U . . .
H12B H 0.541539 1.084377 0.712546 0.072 Uiso 1 1 calc R U . . .
H12C H 0.515612 1.167981 0.737119 0.072 Uiso 1 1 calc R U . . .
C13 C 0.8833(2) 0.9588(2) 0.7834(2) 0.0768(10) Uani 1 1 d . . . . .
H13A H 0.872997 0.934311 0.744680 0.115 Uiso 1 1 calc R U . . .
H13B H 0.920581 0.919477 0.817688 0.115 Uiso 1 1 calc R U . . .
H13C H 0.918584 0.990858 0.769589 0.115 Uiso 1 1 calc R U . . .
C14 C 0.68139(17) 1.07775(14) 0.97927(13) 0.0459(5) Uani 1 1 d . . . . .
H14A H 0.652971 1.044304 1.001848 0.069 Uiso 1 1 calc R U . . .
H14B H 0.640044 1.131137 0.985300 0.069 Uiso 1 1 calc R U . . .
H14C H 0.745196 1.066038 0.998474 0.069 Uiso 1 1 calc R U . . .
C15 C 0.25446(14) 1.10790(11) 0.90906(12) 0.0352(4) Uani 1 1 d . . . . .
C16 C 0.18805(14) 1.11510(12) 0.96022(12) 0.0388(5) Uani 1 1 d . . . . .
C17 C 0.12021(15) 1.08271(13) 0.95384(14) 0.0454(6) Uani 1 1 d . . . . .
H17 H 0.074637 1.087647 0.988340 0.054 Uiso 1 1 calc R U . . .
C18 C 0.11732(16) 1.04382(13) 0.89906(15) 0.0483(6) Uani 1 1 d . . . . .
C19 C 0.18480(18) 1.03642(13) 0.84977(14) 0.0482(6) Uani 1 1 d . . . . .
H19 H 0.183909 1.009495 0.811968 0.058 Uiso 1 1 calc R U . . .
C20 C 0.25446(16) 1.06737(12) 0.85379(13) 0.0417(5) Uani 1 1 d . . . . .
C21 C 0.18833(17) 1.15518(14) 1.02163(13) 0.0463(5) Uani 1 1 d . . . . .
H21A H 0.235582 1.119841 1.053919 0.069 Uiso 1 1 calc R U . . .
H21B H 0.124274 1.172863 1.041596 0.069 Uiso 1 1 calc R U . . .
H21C H 0.205300 1.199051 1.009562 0.069 Uiso 1 1 calc R U . . .
C22 C 0.0412(2) 1.01148(17) 0.8933(2) 0.0660(8) Uani 1 1 d . . . . .
H22A H 0.040724 0.980573 0.934483 0.099 Uiso 1 1 calc R U . . .
H22B H 0.055535 0.979505 0.855295 0.099 Uiso 1 1 calc R U . . .
H22C H -0.021896 1.053393 0.886504 0.099 Uiso 1 1 calc R U . . .
C23 C 0.3271(2) 1.05771(16) 0.79952(14) 0.0547(6) Uani 1 1 d . . . . .
H23A H 0.318950 1.025249 0.766517 0.082 Uiso 1 1 calc R U . . .
H23B H 0.392064 1.033780 0.818920 0.082 Uiso 1 1 calc R U . . .
H23C H 0.317841 1.107787 0.777657 0.082 Uiso 1 1 calc R U . . .
C24 C 0.57089(14) 0.93349(11) 0.89524(11) 0.0328(4) Uani 1 1 d . . . . .
H24 H 0.580250 0.955874 0.853213 0.039 Uiso 1 1 calc R U . . .
C25 C 0.60132(13) 0.85683(11) 0.90571(10) 0.0292(4) Uani 1 1 d . . . . .
C26 C 0.65402(13) 0.80354(11) 0.85686(10) 0.0297(4) Uani 1 1 d . . . . .
C27 C 0.67750(16) 0.82540(11) 0.79327(11) 0.0352(4) Uani 1 1 d . . . . .
H27 H 0.662188 0.877907 0.780972 0.042 Uiso 1 1 calc R U . . .
C28 C 0.72289(16) 0.77152(12) 0.74774(11) 0.0358(4) Uani 1 1 d . . . . .
C29 C 0.74579(16) 0.69398(12) 0.76990(11) 0.0366(4) Uani 1 1 d . . . . .
H29 H 0.776050 0.654590 0.740726 0.044 Uiso 1 1 calc R U . . .
C30 C 0.72383(15) 0.67682(11) 0.83349(11) 0.0333(4) Uani 1 1 d . . . . .
H30 H 0.741851 0.624445 0.847733 0.040 Uiso 1 1 calc R U . . .
C31 C 0.7716(2) 0.73711(15) 0.63383(12) 0.0472(6) Uani 1 1 d . . . . .
H31A H 0.834682 0.696552 0.644661 0.071 Uiso 1 1 calc R U . . .
H31B H 0.774451 0.763368 0.590462 0.071 Uiso 1 1 calc R U . . .
H31C H 0.723382 0.714781 0.631742 0.071 Uiso 1 1 calc R U . . .
C32 C 0.7320(2) 0.86897(15) 0.66586(13) 0.0540(6) Uani 1 1 d . . . . .
H32A H 0.663012 0.900762 0.662606 0.081 Uiso 1 1 calc R U . . .
H32B H 0.761924 0.871506 0.622467 0.081 Uiso 1 1 calc R U . . .
H32C H 0.761723 0.887623 0.699655 0.081 Uiso 1 1 calc R U . . .
C33 C 0.79367(17) 0.46670(12) 0.97894(13) 0.0433(5) Uani 1 1 d . . . . .
H33A H 0.856424 0.469955 0.983367 0.065 Uiso 1 1 calc R U . . .
H33B H 0.794189 0.437856 0.940383 0.065 Uiso 1 1 calc R U . . .
H33C H 0.780509 0.440750 1.019584 0.065 Uiso 1 1 calc R U . . .
C34 C 0.71637(14) 0.54621(11) 0.96889(11) 0.0331(4) Uani 1 1 d . . . . .
C35 C 0.64258(15) 0.55485(11) 0.92333(11) 0.0350(4) Uani 1 1 d . . . . .
H35 H 0.658487 0.518204 0.890798 0.042 Uiso 1 1 calc R U . . .
C36 C 0.54838(15) 0.61072(11) 0.91975(11) 0.0338(4) Uani 1 1 d . . . . .
C37 C 0.47748(17) 0.59287(13) 0.87838(13) 0.0423(5) Uani 1 1 d . . . . .
H37A H 0.432896 0.580181 0.908184 0.063 Uiso 1 1 calc R U . . .
H37B H 0.512614 0.549424 0.851939 0.063 Uiso 1 1 calc R U . . .
H37C H 0.441235 0.637514 0.848339 0.063 Uiso 1 1 calc R U . . .
C38 C 0.79334(14) 0.57888(10) 1.05428(11) 0.0322(4) Uani 1 1 d . . . . .
C39 C 0.77784(15) 0.54758(11) 1.11648(11) 0.0366(4) Uani 1 1 d . . . . .
C40 C 0.85009(18) 0.52455(12) 1.16526(12) 0.0430(5) Uani 1 1 d . . . . .
H40 H 0.839042 0.504178 1.207776 0.052 Uiso 1 1 calc R U . . .
C41 C 0.93733(17) 0.53059(13) 1.15341(13) 0.0444(5) Uani 1 1 d . . . . .
C42 C 0.95069(15) 0.56208(12) 1.09144(13) 0.0419(5) Uani 1 1 d . . . . .
H42 H 1.010265 0.566768 1.082815 0.050 Uiso 1 1 calc R U . . .
C43 C 0.88045(15) 0.58713(11) 1.04130(12) 0.0358(4) Uani 1 1 d . . . . .
C44 C 0.68511(17) 0.53755(13) 1.13088(13) 0.0432(5) Uani 1 1 d . . . . .
H44A H 0.632444 0.577887 1.105653 0.065 Uiso 1 1 calc R U . . .
H44B H 0.671793 0.540636 1.178818 0.065 Uiso 1 1 calc R U . . .
H44C H 0.690746 0.487603 1.117529 0.065 Uiso 1 1 calc R U . . .
C45 C 1.0162(2) 0.50277(17) 1.20589(16) 0.0611(7) Uani 1 1 d . . . . .
H45A H 1.052233 0.447681 1.203969 0.092 Uiso 1 1 calc R U . . .
H45B H 0.987791 0.513301 1.250237 0.092 Uiso 1 1 calc R U . . .
H45C H 1.059775 0.529272 1.197516 0.092 Uiso 1 1 calc R U . . .
C46 C 0.89855(16) 0.61998(13) 0.97486(12) 0.0419(5) Uani 1 1 d . . . . .
H46A H 0.959195 0.627195 0.976811 0.063 Uiso 1 1 calc R U . . .
H46B H 0.845734 0.669308 0.963794 0.063 Uiso 1 1 calc R U . . .
H46C H 0.902560 0.584967 0.940483 0.063 Uiso 1 1 calc R U . . .
C47 C 0.41627(14) 0.71223(11) 0.95816(11) 0.0342(4) Uani 1 1 d . . . . .
C48 C 0.36276(15) 0.77629(12) 0.91624(12) 0.0380(5) Uani 1 1 d . . . . .
C49 C 0.26340(17) 0.80945(14) 0.92467(13) 0.0443(5) Uani 1 1 d . . . . .
H49 H 0.226346 0.852709 0.896179 0.053 Uiso 1 1 calc R U . . .
C50 C 0.21694(17) 0.78129(15) 0.97329(13) 0.0476(6) Uani 1 1 d . . . . .
C51 C 0.27148(17) 0.71845(14) 1.01432(13) 0.0451(5) Uani 1 1 d . . . . .
H51 H 0.240632 0.698963 1.048172 0.054 Uiso 1 1 calc R U . . .
C52 C 0.37039(15) 0.68303(12) 1.00732(12) 0.0384(5) Uani 1 1 d . . . . .
C53 C 0.41073(17) 0.80951(14) 0.86401(13) 0.0455(5) Uani 1 1 d . . . . .
H53A H 0.449024 0.832719 0.885816 0.068 Uiso 1 1 calc R U . . .
H53B H 0.361665 0.848518 0.835124 0.068 Uiso 1 1 calc R U . . .
H53C H 0.452811 0.768964 0.836998 0.068 Uiso 1 1 calc R U . . .
C54 C 0.10968(19) 0.8192(2) 0.98340(17) 0.0663(8) Uani 1 1 d . . . . .
H54A H 0.085316 0.780946 1.001038 0.099 Uiso 1 1 calc R U . . .
H54B H 0.077896 0.842639 0.940548 0.099 Uiso 1 1 calc R U . . .
H54C H 0.096245 0.858656 1.015184 0.099 Uiso 1 1 calc R U . . .
C55 C 0.42565(17) 0.61232(13) 1.05148(13) 0.0444(5) Uani 1 1 d . . . . .
H55A H 0.392189 0.613850 1.094022 0.067 Uiso 1 1 calc R U . . .
H55B H 0.490398 0.610153 1.059896 0.067 Uiso 1 1 calc R U . . .
H55C H 0.430296 0.567001 1.029216 0.067 Uiso 1 1 calc R U . . .
C56 C 0.27726(17) 0.61787(13) 0.73073(12) 0.0421(5) Uani 1 1 d . . . . .
H56A H 0.220138 0.611651 0.714553 0.063 Uiso 1 1 calc R U . . .
H56B H 0.257848 0.667319 0.750100 0.063 Uiso 1 1 calc R U . . .
H56C H 0.310252 0.576817 0.764910 0.063 Uiso 1 1 calc R U . . .
C57 C 0.34415(15) 0.61454(12) 0.67334(11) 0.0353(4) Uani 1 1 d . . . . .
C58 C 0.37545(16) 0.67693(12) 0.66550(12) 0.0386(5) Uani 1 1 d . . . . .
H58 H 0.330201 0.726286 0.674337 0.046 Uiso 1 1 calc R U . . .
C59 C 0.46841(15) 0.67010(12) 0.64564(11) 0.0350(4) Uani 1 1 d . . . . .
C60 C 0.50397(17) 0.72811(13) 0.66938(12) 0.0418(5) Uani 1 1 d . . . . .
H60A H 0.549150 0.704843 0.706826 0.063 Uiso 1 1 calc R U . . .
H60B H 0.449253 0.772181 0.684028 0.063 Uiso 1 1 calc R U . . .
H60C H 0.536511 0.744864 0.632668 0.063 Uiso 1 1 calc R U . . .
C61 C 0.34374(15) 0.49458(12) 0.65183(11) 0.0350(4) Uani 1 1 d . . . . .
C62 C 0.40432(15) 0.42861(12) 0.68788(11) 0.0360(4) Uani 1 1 d . . . . .
C63 C 0.37373(17) 0.36905(13) 0.70166(12) 0.0411(5) Uani 1 1 d . . . . .
H63 H 0.415419 0.323846 0.725932 0.049 Uiso 1 1 calc R U . . .
C64 C 0.28459(18) 0.37357(13) 0.68113(12) 0.0420(5) Uani 1 1 d . . . . .
C65 C 0.22563(17) 0.43955(14) 0.64509(12) 0.0418(5) Uani 1 1 d . . . . .
H65 H 0.164104 0.443597 0.630816 0.050 Uiso 1 1 calc R U . . .
C66 C 0.25342(16) 0.50032(13) 0.62901(11) 0.0382(5) Uani 1 1 d . . . . .
C67 C 0.50113(17) 0.42213(14) 0.71263(13) 0.0445(5) Uani 1 1 d . . . . .
H67A H 0.534541 0.371727 0.735896 0.067 Uiso 1 1 calc R U . . .
H67B H 0.492182 0.461795 0.743493 0.067 Uiso 1 1 calc R U . . .
H67C H 0.539545 0.428642 0.674571 0.067 Uiso 1 1 calc R U . . .
C68 C 0.2525(2) 0.30897(16) 0.69701(15) 0.0560(6) Uani 1 1 d . . . . .
H68A H 0.194423 0.326624 0.724303 0.084 Uiso 1 1 calc R U . . .
H68B H 0.303646 0.266806 0.721750 0.084 Uiso 1 1 calc R U . . .
H68C H 0.238444 0.291367 0.655339 0.084 Uiso 1 1 calc R U . . .
C69 C 0.18816(17) 0.56949(14) 0.58765(13) 0.0468(5) Uani 1 1 d . . . . .
H69A H 0.127290 0.564482 0.579205 0.070 Uiso 1 1 calc R U . . .
H69B H 0.218946 0.573938 0.544996 0.070 Uiso 1 1 calc R U . . .
H69C H 0.175653 0.615215 0.611757 0.070 Uiso 1 1 calc R U . . .
C70 C 0.62450(15) 0.59773(11) 0.60533(11) 0.0336(4) Uani 1 1 d . . . . .
C71 C 0.68580(16) 0.56333(12) 0.66052(11) 0.0358(4) Uani 1 1 d . . . . .
C72 C 0.78490(16) 0.54176(13) 0.65261(12) 0.0407(5) Uani 1 1 d . . . . .
H72 H 0.826366 0.518484 0.689974 0.049 Uiso 1 1 calc R U . . .
C73 C 0.82452(17) 0.55325(14) 0.59204(13) 0.0444(5) Uani 1 1 d . . . . .
C74 C 0.76255(17) 0.58596(14) 0.53757(12) 0.0428(5) Uani 1 1 d . . . . .
H74 H 0.788602 0.593917 0.495582 0.051 Uiso 1 1 calc R U . . .
C75 C 0.66350(16) 0.60733(12) 0.54291(11) 0.0373(5) Uani 1 1 d . . . . .
C76 C 0.64784(18) 0.54693(14) 0.72701(12) 0.0426(5) Uani 1 1 d . . . . .
H76A H 0.641585 0.587402 0.756386 0.064 Uiso 1 1 calc R U . . .
H76B H 0.692429 0.497763 0.747373 0.064 Uiso 1 1 calc R U . . .
H76C H 0.584730 0.544917 0.720670 0.064 Uiso 1 1 calc R U . . .
C77 C 0.93134(19) 0.53203(19) 0.58475(16) 0.0605(7) Uani 1 1 d . . . . .
H77A H 0.960947 0.525393 0.629062 0.091 Uiso 1 1 calc R U . . .
H77B H 0.942632 0.572701 0.557845 0.091 Uiso 1 1 calc R U . . .
H77C H 0.959796 0.484218 0.562597 0.091 Uiso 1 1 calc R U . . .
C78 C 0.59889(17) 0.63847(15) 0.48288(12) 0.0445(5) Uani 1 1 d . . . . .
H78A H 0.631572 0.657997 0.448138 0.067 Uiso 1 1 calc R U . . .
H78B H 0.539536 0.679989 0.495420 0.067 Uiso 1 1 calc R U . . .
H78C H 0.583270 0.597811 0.465788 0.067 Uiso 1 1 calc R U . . .
C79 C 0.65444(15) 0.41892(12) 0.56384(11) 0.0357(4) Uani 1 1 d . . . . .
H79 H 0.681475 0.431562 0.601226 0.043 Uiso 1 1 calc R U . . .
C80 C 0.70036(16) 0.35140(12) 0.53774(11) 0.0354(4) Uani 1 1 d . . . . .
C81 C 0.79448(17) 0.29418(13) 0.56006(12) 0.0396(5) Uani 1 1 d . . . . .
C82 C 0.85599(17) 0.30811(13) 0.60390(12) 0.0426(5) Uani 1 1 d . . . . .
H82 H 0.838983 0.357850 0.618671 0.051 Uiso 1 1 calc R U . . .
C83 C 0.94237(18) 0.24925(14) 0.62613(13) 0.0473(5) Uani 1 1 d . . . . .
C84 C 0.9638(2) 0.17701(15) 0.60124(15) 0.0547(6) Uani 1 1 d . . . . .
H84 H 1.020106 0.134415 0.615773 0.066 Uiso 1 1 calc R U . . .
C85 C 0.9025(2) 0.16955(14) 0.55616(15) 0.0552(7) Uani 1 1 d . . . . .
H85 H 0.919775 0.121228 0.538360 0.066 Uiso 1 1 calc R U . . .
C86 C 0.9868(2) 0.33538(17) 0.68755(17) 0.0609(7) Uani 1 1 d . . . . .
H86A H 0.992584 0.367170 0.648399 0.091 Uiso 1 1 calc R U . . .
H86B H 1.033948 0.332311 0.721715 0.091 Uiso 1 1 calc R U . . .
H86C H 0.921821 0.358051 0.705659 0.091 Uiso 1 1 calc R U . . .
C87 C 1.0929(2) 0.19700(17) 0.69061(17) 0.0637(7) Uani 1 1 d . . . . .
H87A H 1.077724 0.154146 0.709407 0.096 Uiso 1 1 calc R U . . .
H87B H 1.124460 0.213484 0.724870 0.096 Uiso 1 1 calc R U . . .
H87C H 1.135971 0.180864 0.652549 0.096 Uiso 1 1 calc R U . . .
C88 C 0.7495(3) 0.00721(16) 0.52679(17) 0.0649(8) Uani 1 1 d . . . . .
H88A H 0.727004 0.025156 0.570971 0.097 Uiso 1 1 calc R U . . .
H88B H 0.810456 -0.037393 0.531642 0.097 Uiso 1 1 calc R U . . .
H88C H 0.701433 -0.006905 0.505674 0.097 Uiso 1 1 calc R U . . .
C89 C 0.7643(2) 0.07035(14) 0.48357(13) 0.0502(6) Uani 1 1 d . . . . .
C90 C 0.8562(2) 0.05043(14) 0.45662(14) 0.0528(6) Uani 1 1 d . . . . .
H90 H 0.901843 0.001754 0.472387 0.063 Uiso 1 1 calc R U . . .
C91 C 0.89143(19) 0.09155(13) 0.40961(13) 0.0478(6) Uani 1 1 d . . . . .
C92 C 0.9862(2) 0.04617(15) 0.37848(16) 0.0596(7) Uani 1 1 d . . . . .
H92A H 0.975044 0.035927 0.332899 0.089 Uiso 1 1 calc R U . . .
H92B H 1.017962 -0.002278 0.405130 0.089 Uiso 1 1 calc R U . . .
H92C H 1.027214 0.075302 0.377150 0.089 Uiso 1 1 calc R U . . .
C93 C 0.5987(2) 0.14228(13) 0.49432(13) 0.0463(5) Uani 1 1 d . . . . .
C94 C 0.5465(2) 0.11419(14) 0.45374(14) 0.0525(6) Uani 1 1 d . . . . .
C95 C 0.4569(2) 0.11893(16) 0.47370(15) 0.0580(7) Uani 1 1 d . . . . .
H95 H 0.421982 0.100101 0.446097 0.070 Uiso 1 1 calc R U . . .
C96 C 0.4153(2) 0.15023(16) 0.53278(15) 0.0580(7) Uani 1 1 d . . . . .
C97 C 0.4689(2) 0.17633(15) 0.57262(14) 0.0536(6) Uani 1 1 d . . . . .
H97 H 0.442587 0.196955 0.613629 0.064 Uiso 1 1 calc R U . . .
C98 C 0.5591(2) 0.17322(14) 0.55450(13) 0.0489(6) Uani 1 1 d . . . . .
C99 C 0.5889(2) 0.07737(17) 0.39037(15) 0.0613(7) Uani 1 1 d . . . . .
H99A H 0.616251 0.021737 0.399070 0.092 Uiso 1 1 calc R U . . .
H99B H 0.639623 0.094442 0.374865 0.092 Uiso 1 1 calc R U . . .
H99C H 0.538487 0.091978 0.355945 0.092 Uiso 1 1 calc R U . . .
C100 C 0.3155(3) 0.1576(2) 0.55298(18) 0.0729(9) Uani 1 1 d . . . . .
H10G H 0.316261 0.139578 0.600079 0.109 Uiso 1 1 calc R U . . .
H10H H 0.294270 0.126872 0.525193 0.109 Uiso 1 1 calc R U . . .
H10I H 0.271118 0.211286 0.546805 0.109 Uiso 1 1 calc R U . . .
C101 C 0.6137(2) 0.20289(17) 0.59942(14) 0.0560(7) Uani 1 1 d . . . . .
H10D H 0.617600 0.249361 0.577797 0.084 Uiso 1 1 calc R U . . .
H10E H 0.678766 0.164046 0.607540 0.084 Uiso 1 1 calc R U . . .
H10F H 0.580235 0.214513 0.642061 0.084 Uiso 1 1 calc R U . . .
C102 C 0.88561(16) 0.19441(12) 0.33605(13) 0.0434(5) Uani 1 1 d . . . . .
C103 C 0.94879(17) 0.23127(13) 0.34513(14) 0.0477(6) Uani 1 1 d . . . . .
C104 C 0.98361(18) 0.25903(15) 0.28931(15) 0.0530(6) Uani 1 1 d . . . . .
H104 H 1.025966 0.283993 0.295649 0.064 Uiso 1 1 calc R U . . .
C105 C 0.95935(19) 0.25195(15) 0.22467(15) 0.0545(6) Uani 1 1 d . . . . .
C106 C 0.89803(18) 0.21433(14) 0.21686(14) 0.0501(6) Uani 1 1 d . . . . .
H106 H 0.880475 0.208497 0.173019 0.060 Uiso 1 1 calc R U . . .
C107 C 0.86168(17) 0.18500(13) 0.27145(13) 0.0458(5) Uani 1 1 d . . . . .
C108 C 0.9820(2) 0.23699(16) 0.41437(15) 0.0562(7) Uani 1 1 d . . . . .
H10A H 1.018927 0.185643 0.434734 0.084 Uiso 1 1 calc R U . . .
H10B H 0.925886 0.262551 0.441942 0.084 Uiso 1 1 calc R U . . .
H10C H 1.022585 0.266491 0.411336 0.084 Uiso 1 1 calc R U . . .
C109 C 0.9977(3) 0.2846(2) 0.16534(18) 0.0744(9) Uani 1 1 d . . . . .
H10J H 0.968957 0.340490 0.164041 0.112 Uiso 1 1 calc R U . . .
H10K H 0.981234 0.267744 0.124069 0.112 Uiso 1 1 calc R U . . .
H10L H 1.067763 0.266755 0.169453 0.112 Uiso 1 1 calc R U . . .
C110 C 0.7978(2) 0.14294(16) 0.26034(14) 0.0538(6) Uani 1 1 d . . . . .
H11A H 0.765485 0.160342 0.216720 0.081 Uiso 1 1 calc R U . . .
H11B H 0.749496 0.153082 0.295616 0.081 Uiso 1 1 calc R U . . .
H11C H 0.836749 0.088001 0.261444 0.081 Uiso 1 1 calc R U . . .
C111 C 0.8115(2) 0.24931(17) 0.77589(16) 0.0603(7) Uani 1 1 d . . . . .
C112 C 0.7736(2) 0.32565(18) 0.78712(15) 0.0598(7) Uani 1 1 d . . . . .
H112 H 0.712462 0.357723 0.768643 0.072 Uiso 1 1 calc R U . . .
C113 C 0.8232(2) 0.35633(18) 0.82488(18) 0.0682(8) Uani 1 1 d . . . . .
H113 H 0.796510 0.409302 0.831691 0.082 Uiso 1 1 calc R U . . .
C114 C 0.9125(3) 0.30961(19) 0.85305(17) 0.0691(8) Uani 1 1 d . . . . .
H114 H 0.946447 0.330273 0.879651 0.083 Uiso 1 1 calc R U . . .
C115 C 0.9505(2) 0.23365(19) 0.84186(17) 0.0690(8) Uani 1 1 d . . . . .
H115 H 1.011853 0.201291 0.859853 0.083 Uiso 1 1 calc R U . . .
C116 C 0.8991(3) 0.20429(18) 0.80418(18) 0.0712(8) Uani 1 1 d . . . . .
H116 H 0.925278 0.151236 0.797713 0.085 Uiso 1 1 calc R U . . .
C117 C 0.7565(3) 0.2165(2) 0.7344(2) 0.0803(10) Uani 1 1 d . . . . .
H11D H 0.733005 0.184027 0.763484 0.120 Uiso 1 1 calc R U . . .
H11E H 0.799093 0.185991 0.700645 0.120 Uiso 1 1 calc R U . . .
H11F H 0.701863 0.258159 0.712256 0.120 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0035(14) . ?
Mg1 O1 2.0238(16) 2_677 ?
Mg1 N1 2.0771(18) . ?
Mg1 O2 2.0963(15) 2_677 ?
Mg1 N2 2.1087(18) . ?
Mg1 C24 2.799(2) 2_677 ?
Mg1 C25 2.834(2) 2_677 ?
Mg1 Mg1 3.1921(12) 2_677 ?
O1 C24 1.334(2) . ?
N1 C2 1.315(3) . ?
N1 C6 1.428(3) . ?
C1 C2 1.508(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Mg2 O2 1.9822(14) . ?
Mg2 N6 2.0887(17) . ?
Mg2 N5 2.1175(17) . ?
Mg2 N3 2.1512(18) . ?
Mg2 C3 2.838(2) 2_677 ?
O2 C25 1.365(2) . ?
N2 C4 1.309(3) . ?
N2 C15 1.439(2) . ?
C2 C3 1.422(3) . ?
Mg3 O3 2.0226(16) . ?
Mg3 O3 2.0282(16) 2_666 ?
Mg3 N8 2.0820(18) . ?
Mg3 O4 2.1036(16) 2_666 ?
Mg3 N7 2.1111(19) . ?
Mg3 C79 2.791(2) 2_666 ?
Mg3 C80 2.836(2) 2_666 ?
Mg3 Mg3 3.1952(13) 2_666 ?
O3 C79 1.329(3) . ?
N3 C30 1.351(3) . ?
N3 C26 1.359(2) . ?
C3 C4 1.440(3) . ?
C3 H3 0.9500 . ?
Mg4 O4 1.9827(16) . ?
Mg4 N11 2.095(2) . ?
Mg4 N12 2.121(2) . ?
Mg4 N9 2.148(2) . ?
O4 C80 1.374(2) . ?
N4 C28 1.366(3) . ?
N4 C31 1.442(3) . ?
N4 C32 1.442(3) . ?
C4 C5 1.510(3) . ?
N5 C34 1.333(3) . ?
N5 C38 1.433(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C36 1.329(3) . ?
N6 C47 1.436(3) . ?
C6 C11 1.395(3) . ?
C6 C7 1.398(3) . ?
N7 C57 1.318(3) . ?
N7 C61 1.434(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.505(3) . ?
N8 C59 1.325(3) . ?
N8 C70 1.420(3) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
N9 C81 1.341(3) . ?
N9 C85 1.356(3) . ?
C9 C10 1.386(4) . ?
C9 C13 1.510(3) . ?
N10 C83 1.359(3) . ?
N10 C86 1.435(4) . ?
N10 C87 1.457(3) . ?
C10 C11 1.393(3) . ?
C10 H10 0.9500 . ?
N11 C89 1.332(3) . ?
N11 C93 1.438(3) . ?
C11 C14 1.494(3) . ?
N12 C91 1.332(3) . ?
N12 C102 1.432(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.397(3) . ?
C15 C20 1.398(3) . ?
C16 C17 1.400(3) . ?
C16 C21 1.498(3) . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(4) . ?
C18 C22 1.512(3) . ?
C19 C20 1.399(3) . ?
C19 H19 0.9500 . ?
C20 C23 1.500(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.352(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.453(3) . ?
C26 C27 1.395(3) . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.419(3) . ?
C29 C30 1.360(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.511(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.406(3) . ?
C35 C36 1.405(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.521(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.398(3) . ?
C38 C43 1.402(3) . ?
C39 C40 1.394(3) . ?
C39 C44 1.506(3) . ?
C40 C41 1.382(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(4) . ?
C41 C45 1.510(3) . ?
C42 C43 1.392(3) . ?
C42 H42 0.9500 . ?
C43 C46 1.497(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.399(3) . ?
C47 C52 1.399(3) . ?
C48 C49 1.395(3) . ?
C48 C53 1.502(3) . ?
C49 C50 1.387(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(4) . ?
C50 C54 1.511(3) . ?
C51 C52 1.388(3) . ?
C51 H51 0.9500 . ?
C52 C55 1.507(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.505(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.440(3) . ?
C58 C59 1.411(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.514(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.391(3) . ?
C61 C66 1.408(3) . ?
C62 C63 1.393(3) . ?
C62 C67 1.509(3) . ?
C63 C64 1.384(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(4) . ?
C64 C68 1.503(3) . ?
C65 C66 1.394(3) . ?
C65 H65 0.9500 . ?
C66 C69 1.501(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.404(3) . ?
C70 C75 1.404(3) . ?
C71 C72 1.398(3) . ?
C71 C76 1.502(3) . ?
C72 C73 1.385(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.393(4) . ?
C73 C77 1.509(3) . ?
C74 C75 1.393(3) . ?
C74 H74 0.9500 . ?
C75 C78 1.497(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.343(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.467(3) . ?
C81 C82 1.402(3) . ?
C82 C83 1.402(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.414(4) . ?
C84 C85 1.360(4) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.517(4) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.397(4) . ?
C90 C91 1.409(4) . ?
C90 H90 0.9500 . ?
C91 C92 1.505(4) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C98 1.402(4) . ?
C93 C94 1.411(4) . ?
C94 C95 1.374(4) . ?
C94 C99 1.506(4) . ?
C95 C96 1.392(4) . ?
C95 H95 0.9500 . ?
C96 C97 1.393(4) . ?
C96 C100 1.509(4) . ?
C97 C98 1.383(4) . ?
C97 H97 0.9500 . ?
C98 C101 1.511(4) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C107 1.395(4) . ?
C102 C103 1.410(3) . ?
C103 C104 1.385(4) . ?
C103 C108 1.511(4) . ?
C104 C105 1.384(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.393(4) . ?
C105 C109 1.512(4) . ?
C106 C107 1.393(4) . ?
C106 H106 0.9500 . ?
C107 C110 1.505(4) . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C116 1.371(5) . ?
C111 C112 1.375(4) . ?
C111 C117 1.510(5) . ?
C112 C113 1.381(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.396(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.369(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.384(5) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O1 75.14(7) . 2_677 ?
O1 Mg1 N1 97.13(7) . . ?
O1 Mg1 N1 149.09(7) 2_677 . ?
O1 Mg1 O2 152.99(7) . 2_677 ?
O1 Mg1 O2 80.11(6) 2_677 2_677 ?
N1 Mg1 O2 98.59(6) . 2_677 ?
O1 Mg1 N2 111.83(7) . . ?
O1 Mg1 N2 123.76(7) 2_677 . ?
N1 Mg1 N2 87.04(7) . . ?
O2 Mg1 N2 90.83(6) 2_677 . ?
O1 Mg1 C24 101.45(6) . 2_677 ?
O1 Mg1 C24 26.36(6) 2_677 2_677 ?
N1 Mg1 C24 145.65(7) . 2_677 ?
O2 Mg1 C24 54.70(6) 2_677 2_677 ?
N2 Mg1 C24 111.88(7) . 2_677 ?
O1 Mg1 C25 128.94(6) . 2_677 ?
O1 Mg1 C25 53.87(6) 2_677 2_677 ?
N1 Mg1 C25 124.49(6) . 2_677 ?
O2 Mg1 C25 27.26(5) 2_677 2_677 ?
N2 Mg1 C25 99.63(7) . 2_677 ?
C24 Mg1 C25 27.76(6) 2_677 2_677 ?
O1 Mg1 Mg1 37.79(4) . 2_677 ?
O1 Mg1 Mg1 37.35(4) 2_677 2_677 ?
N1 Mg1 Mg1 128.45(6) . 2_677 ?
O2 Mg1 Mg1 116.77(5) 2_677 2_677 ?
N2 Mg1 Mg1 125.85(5) . 2_677 ?
C24 Mg1 Mg1 63.68(5) 2_677 2_677 ?
C25 Mg1 Mg1 91.19(5) 2_677 2_677 ?
C24 O1 Mg1 143.70(13) . . ?
C24 O1 Mg1 111.29(12) . 2_677 ?
Mg1 O1 Mg1 104.87(7) . 2_677 ?
C2 N1 C6 119.75(17) . . ?
C2 N1 Mg1 115.77(13) . . ?
C6 N1 Mg1 123.95(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 Mg2 N6 116.34(7) . . ?
O2 Mg2 N5 153.22(7) . . ?
N6 Mg2 N5 90.31(7) . . ?
O2 Mg2 N3 79.49(6) . . ?
N6 Mg2 N3 100.72(7) . . ?
N5 Mg2 N3 99.08(7) . . ?
O2 Mg2 C3 76.76(6) . 2_677 ?
N6 Mg2 C3 117.21(7) . 2_677 ?
N5 Mg2 C3 89.05(7) . 2_677 ?
N3 Mg2 C3 141.20(6) . 2_677 ?
C25 O2 Mg2 115.79(11) . . ?
C25 O2 Mg1 108.04(11) . 2_677 ?
Mg2 O2 Mg1 135.29(8) . 2_677 ?
C4 N2 C15 117.93(16) . . ?
C4 N2 Mg1 115.95(13) . . ?
C15 N2 Mg1 125.26(13) . . ?
N1 C2 C3 122.60(18) . . ?
N1 C2 C1 119.88(18) . . ?
C3 C2 C1 117.52(18) . . ?
O3 Mg3 O3 75.86(7) . 2_666 ?
O3 Mg3 N8 96.63(7) . . ?
O3 Mg3 N8 151.92(7) 2_666 . ?
O3 Mg3 O4 152.45(7) . 2_666 ?
O3 Mg3 O4 80.47(6) 2_666 2_666 ?
N8 Mg3 O4 97.68(7) . 2_666 ?
O3 Mg3 N7 112.95(7) . . ?
O3 Mg3 N7 119.87(7) 2_666 . ?
N8 Mg3 N7 88.09(7) . . ?
O4 Mg3 N7 90.97(7) 2_666 . ?
O3 Mg3 C79 102.30(6) . 2_666 ?
O3 Mg3 C79 26.45(6) 2_666 2_666 ?
N8 Mg3 C79 146.34(7) . 2_666 ?
O4 Mg3 C79 54.84(6) 2_666 2_666 ?
N7 Mg3 C79 109.21(7) . 2_666 ?
O3 Mg3 C80 129.33(7) . 2_666 ?
O3 Mg3 C80 53.84(6) 2_666 2_666 ?
N8 Mg3 C80 124.17(7) . 2_666 ?
O4 Mg3 C80 27.54(6) 2_666 2_666 ?
N7 Mg3 C80 98.42(7) . 2_666 ?
C79 Mg3 C80 27.60(6) 2_666 2_666 ?
O3 Mg3 Mg3 37.99(4) . 2_666 ?
O3 Mg3 Mg3 37.87(4) 2_666 2_666 ?
N8 Mg3 Mg3 129.28(6) . 2_666 ?
O4 Mg3 Mg3 117.14(5) 2_666 2_666 ?
N7 Mg3 Mg3 124.26(6) . 2_666 ?
C79 Mg3 Mg3 64.32(5) 2_666 2_666 ?
C80 Mg3 Mg3 91.53(5) 2_666 2_666 ?
C79 O3 Mg3 145.11(14) . . ?
C79 O3 Mg3 110.73(12) . 2_666 ?
Mg3 O3 Mg3 104.15(7) . 2_666 ?
C30 N3 C26 116.84(17) . . ?
C30 N3 Mg2 130.43(13) . . ?
C26 N3 Mg2 112.43(13) . . ?
C2 C3 C4 124.40(18) . . ?
C2 C3 Mg2 98.97(13) . 2_677 ?
C4 C3 Mg2 103.21(14) . 2_677 ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
Mg2 C3 H3 65.7 2_677 . ?
O4 Mg4 N11 122.91(8) . . ?
O4 Mg4 N12 145.84(8) . . ?
N11 Mg4 N12 91.25(8) . . ?
O4 Mg4 N9 79.51(7) . . ?
N11 Mg4 N9 101.50(8) . . ?
N12 Mg4 N9 94.09(8) . . ?
C80 O4 Mg4 115.93(13) . . ?
C80 O4 Mg3 107.39(12) . 2_666 ?
Mg4 O4 Mg3 135.30(8) . 2_666 ?
C28 N4 C31 121.00(19) . . ?
C28 N4 C32 119.96(19) . . ?
C31 N4 C32 118.6(2) . . ?
N2 C4 C3 123.61(18) . . ?
N2 C4 C5 119.94(18) . . ?
C3 C4 C5 116.40(18) . . ?
C34 N5 C38 115.48(16) . . ?
C34 N5 Mg2 117.64(14) . . ?
C38 N5 Mg2 126.84(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C36 N6 C47 115.49(16) . . ?
C36 N6 Mg2 116.64(13) . . ?
C47 N6 Mg2 127.45(13) . . ?
C11 C6 C7 120.24(19) . . ?
C11 C6 N1 119.08(19) . . ?
C7 C6 N1 120.35(19) . . ?
C57 N7 C61 118.24(18) . . ?
C57 N7 Mg3 116.50(14) . . ?
C61 N7 Mg3 124.91(13) . . ?
C8 C7 C6 118.7(2) . . ?
C8 C7 C12 120.0(2) . . ?
C6 C7 C12 121.2(2) . . ?
C59 N8 C70 120.29(17) . . ?
C59 N8 Mg3 116.42(14) . . ?
C70 N8 Mg3 122.93(13) . . ?
C9 C8 C7 122.2(2) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C81 N9 C85 117.4(2) . . ?
C81 N9 Mg4 111.92(15) . . ?
C85 N9 Mg4 129.35(17) . . ?
C8 C9 C10 117.9(2) . . ?
C8 C9 C13 121.3(3) . . ?
C10 C9 C13 120.7(3) . . ?
C83 N10 C86 120.1(2) . . ?
C83 N10 C87 120.6(2) . . ?
C86 N10 C87 119.1(2) . . ?
C9 C10 C11 122.1(2) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C89 N11 C93 116.2(2) . . ?
C89 N11 Mg4 116.91(17) . . ?
C93 N11 Mg4 125.66(15) . . ?
C10 C11 C6 118.8(2) . . ?
C10 C11 C14 121.4(2) . . ?
C6 C11 C14 119.75(19) . . ?
C91 N12 C102 115.7(2) . . ?
C91 N12 Mg4 118.67(18) . . ?
C102 N12 Mg4 125.51(14) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 120.44(19) . . ?
C16 C15 N2 120.13(19) . . ?
C20 C15 N2 119.4(2) . . ?
C15 C16 C17 118.5(2) . . ?
C15 C16 C21 122.11(19) . . ?
C17 C16 C21 119.4(2) . . ?
C18 C17 C16 122.2(2) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C19 C18 C17 118.1(2) . . ?
C19 C18 C22 121.4(3) . . ?
C17 C18 C22 120.5(3) . . ?
C18 C19 C20 122.0(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C19 118.7(2) . . ?
C15 C20 C23 120.7(2) . . ?
C19 C20 C23 120.6(2) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 C25 119.19(19) . . ?
O1 C24 Mg1 42.35(9) . 2_677 ?
C25 C24 Mg1 77.57(13) . 2_677 ?
O1 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
Mg1 C24 H24 160.5 2_677 . ?
C24 C25 O2 118.40(18) . . ?
C24 C25 C26 123.83(19) . . ?
O2 C25 C26 117.73(16) . . ?
C24 C25 Mg1 74.67(12) . 2_677 ?
O2 C25 Mg1 44.70(8) . 2_677 ?
C26 C25 Mg1 158.70(14) . 2_677 ?
N3 C26 C27 121.72(18) . . ?
N3 C26 C25 114.17(17) . . ?
C27 C26 C25 124.10(17) . . ?
C28 C27 C26 120.92(18) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
N4 C28 C27 122.47(19) . . ?
N4 C28 C29 120.90(19) . . ?
C27 C28 C29 116.63(19) . . ?
C30 C29 C28 119.11(19) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
N3 C30 C29 124.71(18) . . ?
N3 C30 H30 117.6 . . ?
C29 C30 H30 117.6 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 C35 124.46(18) . . ?
N5 C34 C33 119.89(19) . . ?
C35 C34 C33 115.63(18) . . ?
C36 C35 C34 128.32(19) . . ?
C36 C35 H35 115.8 . . ?
C34 C35 H35 115.8 . . ?
N6 C36 C35 124.45(19) . . ?
N6 C36 C37 119.86(18) . . ?
C35 C36 C37 115.64(18) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 120.3(2) . . ?
C39 C38 N5 119.96(18) . . ?
C43 C38 N5 119.72(19) . . ?
C40 C39 C38 119.2(2) . . ?
C40 C39 C44 119.9(2) . . ?
C38 C39 C44 120.9(2) . . ?
C41 C40 C39 121.7(2) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C42 117.9(2) . . ?
C40 C41 C45 121.1(2) . . ?
C42 C41 C45 121.0(2) . . ?
C41 C42 C43 122.8(2) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 H42 118.6 . . ?
C42 C43 C38 118.1(2) . . ?
C42 C43 C46 120.9(2) . . ?
C38 C43 C46 121.04(19) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 120.23(19) . . ?
C48 C47 N6 121.15(19) . . ?
C52 C47 N6 118.62(19) . . ?
C49 C48 C47 118.3(2) . . ?
C49 C48 C53 120.6(2) . . ?
C47 C48 C53 121.13(19) . . ?
C50 C49 C48 122.1(2) . . ?
C50 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
C51 C50 C49 118.4(2) . . ?
C51 C50 C54 119.9(2) . . ?
C49 C50 C54 121.6(2) . . ?
C50 C51 C52 121.5(2) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C51 C52 C47 119.4(2) . . ?
C51 C52 C55 119.2(2) . . ?
C47 C52 C55 121.4(2) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C57 C58 123.50(19) . . ?
N7 C57 C56 121.05(19) . . ?
C58 C57 C56 115.33(19) . . ?
C59 C58 C57 124.79(19) . . ?
C59 C58 H58 117.6 . . ?
C57 C58 H58 117.6 . . ?
N8 C59 C58 122.54(19) . . ?
N8 C59 C60 120.38(19) . . ?
C58 C59 C60 117.06(19) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 120.22(19) . . ?
C62 C61 N7 119.67(19) . . ?
C66 C61 N7 120.08(19) . . ?
C61 C62 C63 119.0(2) . . ?
C61 C62 C67 120.50(19) . . ?
C63 C62 C67 120.5(2) . . ?
C64 C63 C62 122.1(2) . . ?
C64 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
C65 C64 C63 117.9(2) . . ?
C65 C64 C68 120.7(2) . . ?
C63 C64 C68 121.4(2) . . ?
C64 C65 C66 122.2(2) . . ?
C64 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C65 C66 C61 118.4(2) . . ?
C65 C66 C69 120.1(2) . . ?
C61 C66 C69 121.4(2) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C75 119.8(2) . . ?
C71 C70 N8 121.19(19) . . ?
C75 C70 N8 118.57(19) . . ?
C72 C71 C70 119.0(2) . . ?
C72 C71 C76 119.4(2) . . ?
C70 C71 C76 121.6(2) . . ?
C73 C72 C71 122.1(2) . . ?
C73 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
C72 C73 C74 118.0(2) . . ?
C72 C73 C77 121.5(2) . . ?
C74 C73 C77 120.5(2) . . ?
C75 C74 C73 121.9(2) . . ?
C75 C74 H74 119.1 . . ?
C73 C74 H74 119.1 . . ?
C74 C75 C70 119.2(2) . . ?
C74 C75 C78 120.9(2) . . ?
C70 C75 C78 119.9(2) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O3 C79 C80 120.27(19) . . ?
O3 C79 Mg3 42.82(9) . 2_666 ?
C80 C79 Mg3 78.06(13) . 2_666 ?
O3 C79 H79 119.9 . . ?
C80 C79 H79 119.9 . . ?
Mg3 C79 H79 160.8 2_666 . ?
C79 C80 O4 118.52(19) . . ?
C79 C80 C81 125.28(19) . . ?
O4 C80 C81 116.19(18) . . ?
C79 C80 Mg3 74.35(13) . 2_666 ?
O4 C80 Mg3 45.07(9) . 2_666 ?
C81 C80 Mg3 158.13(16) . 2_666 ?
N9 C81 C82 121.6(2) . . ?
N9 C81 C80 114.57(19) . . ?
C82 C81 C80 123.8(2) . . ?
C81 C82 C83 120.6(2) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 H82 119.7 . . ?
N10 C83 C82 122.6(2) . . ?
N10 C83 C84 120.7(2) . . ?
C82 C83 C84 116.7(2) . . ?
C85 C84 C83 118.9(2) . . ?
C85 C84 H84 120.6 . . ?
C83 C84 H84 120.6 . . ?
N9 C85 C84 124.7(2) . . ?
N9 C85 H85 117.6 . . ?
C84 C85 H85 117.6 . . ?
N10 C86 H86A 109.5 . . ?
N10 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
N10 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N10 C87 H87A 109.5 . . ?
N10 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
N10 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N11 C89 C90 125.4(2) . . ?
N11 C89 C88 119.7(3) . . ?
C90 C89 C88 114.9(2) . . ?
C89 C90 C91 129.9(2) . . ?
C89 C90 H90 115.1 . . ?
C91 C90 H90 115.1 . . ?
N12 C91 C90 124.2(2) . . ?
N12 C91 C92 120.0(2) . . ?
C90 C91 C92 115.8(2) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C98 C93 C94 119.6(2) . . ?
C98 C93 N11 120.4(2) . . ?
C94 C93 N11 120.0(2) . . ?
C95 C94 C93 119.1(3) . . ?
C95 C94 C99 120.1(2) . . ?
C93 C94 C99 120.8(3) . . ?
C94 C95 C96 122.6(3) . . ?
C94 C95 H95 118.7 . . ?
C96 C95 H95 118.7 . . ?
C95 C96 C97 117.3(3) . . ?
C95 C96 C100 122.1(3) . . ?
C97 C96 C100 120.5(3) . . ?
C98 C97 C96 122.2(3) . . ?
C98 C97 H97 118.9 . . ?
C96 C97 H97 118.9 . . ?
C97 C98 C93 119.2(2) . . ?
C97 C98 C101 120.0(2) . . ?
C93 C98 C101 120.8(2) . . ?
C94 C99 H99A 109.5 . . ?
C94 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C94 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C96 C100 H10G 109.5 . . ?
C96 C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C96 C100 H10I 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C98 C101 H10D 109.5 . . ?
C98 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C98 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C107 C102 C103 119.5(2) . . ?
C107 C102 N12 119.3(2) . . ?
C103 C102 N12 121.2(2) . . ?
C104 C103 C102 118.9(2) . . ?
C104 C103 C108 120.4(2) . . ?
C102 C103 C108 120.7(2) . . ?
C105 C104 C103 122.8(2) . . ?
C105 C104 H104 118.6 . . ?
C103 C104 H104 118.6 . . ?
C104 C105 C106 117.3(3) . . ?
C104 C105 C109 120.8(3) . . ?
C106 C105 C109 121.8(3) . . ?
C105 C106 C107 121.9(3) . . ?
C105 C106 H106 119.0 . . ?
C107 C106 H106 119.0 . . ?
C106 C107 C102 119.5(2) . . ?
C106 C107 C110 119.9(2) . . ?
C102 C107 C110 120.6(2) . . ?
C103 C108 H10A 109.5 . . ?
C103 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
C103 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C105 C109 H10J 109.5 . . ?
C105 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C105 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C116 C111 C112 118.1(3) . . ?
C116 C111 C117 121.5(3) . . ?
C112 C111 C117 120.4(3) . . ?
C111 C112 C113 120.9(3) . . ?
C111 C112 H112 119.5 . . ?
C113 C112 H112 119.5 . . ?
C112 C113 C114 120.1(3) . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C115 C114 C113 119.1(3) . . ?
C115 C114 H114 120.4 . . ?
C113 C114 H114 120.4 . . ?
C114 C115 C116 119.6(3) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 H115 120.2 . . ?
C111 C116 C115 122.1(3) . . ?
C111 C116 H116 118.9 . . ?
C115 C116 H116 118.9 . . ?
C111 C117 H11D 109.5 . . ?
C111 C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C111 C117 H11F 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_cj1407
_database_code_depnum_ccdc_archive 'CCDC 1983485'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-03-06 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         'C56 H70 Mg2 N8, C14 H16'
_chemical_formula_sum            'C70 H86 Mg2 N8'
_chemical_formula_weight         1088.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.7699(3)
_cell_length_b                   15.7829(2)
_cell_length_c                   22.8274(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.172(2)
_cell_angle_gamma                90
_cell_volume                     6387.40(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    24459
_cell_measurement_theta_min      3.4940
_cell_measurement_theta_max      30.6830

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.80531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            33068
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.456
_diffrn_reflns_theta_max         26.016
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6275
_reflns_number_gt                5826
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+5.0091P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6275
_refine_ls_number_parameters     410
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.057
_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 0.55890(2) 0.76620(2) 0.31143(2) 0.02046(11) Uani 1 1 d . . . . .
N1 N 0.59474(5) 0.85356(6) 0.38582(4) 0.0214(2) Uani 1 1 d . . . . .
N2 N 0.67459(5) 0.74271(6) 0.32314(4) 0.0220(2) Uani 1 1 d . . . . .
N3 N 0.54711(6) 0.65615(6) 0.36719(5) 0.0249(2) Uani 1 1 d . . . . .
N4 N 0.54618(8) 0.42567(8) 0.45831(6) 0.0431(3) Uani 1 1 d . . . . .
C4 C 0.73235(6) 0.76471(7) 0.37195(5) 0.0235(2) Uani 1 1 d . . . . .
C2 C 0.66335(7) 0.85581(7) 0.42756(5) 0.0241(2) Uani 1 1 d . . . . .
C6 C 0.54295(7) 0.91768(8) 0.39060(5) 0.0253(3) Uani 1 1 d . . . . .
C3 C 0.72550(6) 0.81032(8) 0.42287(5) 0.0254(3) Uani 1 1 d . . . . .
H3 H 0.768899 0.810279 0.458997 0.030 Uiso 1 1 calc R U . . .
C11 C 0.48934(7) 0.90103(8) 0.41955(6) 0.0290(3) Uani 1 1 d . . . . .
C19 C 0.68880(7) 0.75084(9) 0.22092(6) 0.0302(3) Uani 1 1 d . . . . .
C24 C 0.54609(7) 0.50076(8) 0.42943(6) 0.0291(3) Uani 1 1 d . . . . .
C22 C 0.59797(7) 0.63836(8) 0.42297(6) 0.0274(3) Uani 1 1 d . . . . .
H22 H 0.635231 0.679917 0.441354 0.033 Uiso 1 1 calc R U . . .
C14 C 0.68964(6) 0.70193(8) 0.27237(5) 0.0252(3) Uani 1 1 d . . . . .
C26 C 0.49473(7) 0.59621(8) 0.34355(6) 0.0272(3) Uani 1 1 d . . . . .
H26 H 0.457178 0.607226 0.304716 0.033 Uiso 1 1 calc R U . . .
C23 C 0.59984(7) 0.56455(8) 0.45516(6) 0.0278(3) Uani 1 1 d . . . . .
H23 H 0.637154 0.556462 0.494577 0.033 Uiso 1 1 calc R U . . .
C25 C 0.49187(7) 0.52014(8) 0.37175(6) 0.0311(3) Uani 1 1 d . . . . .
H25 H 0.453262 0.480476 0.352343 0.037 Uiso 1 1 calc R U . . .
C10 C 0.44040(8) 0.96557(10) 0.42328(7) 0.0392(3) Uani 1 1 d . . . . .
H10 H 0.403869 0.954923 0.442954 0.047 Uiso 1 1 calc R U . . .
C5 C 0.81240(7) 0.74518(9) 0.37454(6) 0.0343(3) Uani 1 1 d . . . . .
H5A H 0.814314 0.688314 0.357872 0.051 Uiso 1 1 calc R U . . .
H5B H 0.845988 0.747678 0.417660 0.051 Uiso 1 1 calc R U . . .
H5C H 0.828651 0.786910 0.349751 0.051 Uiso 1 1 calc R U . . .
C15 C 0.70194(7) 0.61404(9) 0.27314(6) 0.0333(3) Uani 1 1 d . . . . .
C18 C 0.70046(8) 0.71019(11) 0.17039(6) 0.0408(3) Uani 1 1 d . . . . .
H18 H 0.698997 0.742317 0.134821 0.049 Uiso 1 1 calc R U . . .
C27 C 0.59949(9) 0.40916(10) 0.51970(7) 0.0404(3) Uani 1 1 d . . . . .
H27A H 0.650421 0.404105 0.517145 0.061 Uiso 1 1 calc R U . . .
H27B H 0.585857 0.356253 0.535847 0.061 Uiso 1 1 calc R U . . .
H27C H 0.598134 0.455979 0.547516 0.061 Uiso 1 1 calc R U . . .
C21 C 0.67620(8) 0.84458(9) 0.22068(7) 0.0373(3) Uani 1 1 d . . . . .
H21A H 0.684615 0.869697 0.184236 0.056 Uiso 1 1 calc R U . . .
H21B H 0.711434 0.869521 0.258418 0.056 Uiso 1 1 calc R U . . .
H21C H 0.624297 0.855847 0.219218 0.056 Uiso 1 1 calc R U . . .
C1 C 0.67957(8) 0.91238(10) 0.48417(6) 0.0371(3) Uani 1 1 d . . . . .
H1A H 0.685857 0.970991 0.472552 0.056 Uiso 1 1 calc R U . . .
H1B H 0.725909 0.893385 0.516050 0.056 Uiso 1 1 calc R U . . .
H1C H 0.637410 0.909322 0.500471 0.056 Uiso 1 1 calc R U . . .
C7 C 0.54658(10) 0.99740(9) 0.36487(8) 0.0431(4) Uani 1 1 d . . . . .
C13 C 0.48527(9) 0.81576(10) 0.44714(8) 0.0440(4) Uani 1 1 d . . . . .
H13A H 0.468985 0.773450 0.413978 0.066 Uiso 1 1 calc R U . . .
H13B H 0.449015 0.817684 0.469733 0.066 Uiso 1 1 calc R U . . .
H13C H 0.535144 0.800369 0.475755 0.066 Uiso 1 1 calc R U . . .
C16 C 0.71489(8) 0.57681(10) 0.22208(7) 0.0422(4) Uani 1 1 d . . . . .
H16 H 0.724455 0.517680 0.222387 0.051 Uiso 1 1 calc R U . . .
C20 C 0.70218(10) 0.56063(9) 0.32769(8) 0.0465(4) Uani 1 1 d . . . . .
H20A H 0.651695 0.560787 0.331547 0.070 Uiso 1 1 calc R U . . .
H20B H 0.738534 0.583850 0.365579 0.070 Uiso 1 1 calc R U . . .
H20C H 0.716453 0.502425 0.321519 0.070 Uiso 1 1 calc R U . . .
C17 C 0.71403(8) 0.62430(12) 0.17132(7) 0.0460(4) Uani 1 1 d . . . . .
H17 H 0.722789 0.597891 0.136911 0.055 Uiso 1 1 calc R U . . .
C9 C 0.44416(10) 1.04438(11) 0.39895(8) 0.0529(4) Uani 1 1 d . . . . .
H9 H 0.410633 1.087907 0.402068 0.064 Uiso 1 1 calc R U . . .
C28 C 0.49252(11) 0.35976(11) 0.42813(8) 0.0552(5) Uani 1 1 d . . . . .
H28A H 0.441293 0.378807 0.423598 0.083 Uiso 1 1 calc R U . . .
H28B H 0.503868 0.308133 0.453352 0.083 Uiso 1 1 calc R U . . .
H28C H 0.496256 0.347933 0.387089 0.083 Uiso 1 1 calc R U . . .
C8 C 0.49671(12) 1.06017(11) 0.36998(9) 0.0597(5) Uani 1 1 d . . . . .
H8 H 0.498980 1.114794 0.353197 0.072 Uiso 1 1 calc R U . . .
C12 C 0.60323(13) 1.01408(11) 0.33227(11) 0.0658(6) Uani 1 1 d . . . . .
H12A H 0.604309 1.074833 0.323716 0.099 Uiso 1 1 calc R U . . .
H12B H 0.588855 0.982518 0.293143 0.099 Uiso 1 1 calc R U . . .
H12C H 0.653335 0.995749 0.358756 0.099 Uiso 1 1 calc R U . . .
C29 C 0.7417(3) 0.30052(15) 0.46929(18) 0.0683(13) Uani 0.5 1 d DG U P A -1
C30 C 0.8011(2) 0.2943(3) 0.5249(2) 0.0758(18) Uani 0.5 1 d DG U P A -1
H30 H 0.837294 0.338496 0.537189 0.091 Uiso 0.5 1 calc R U P A -1
C31 C 0.8074(3) 0.2234(4) 0.56237(16) 0.112(2) Uani 0.5 1 d G U P A -1
H31 H 0.848010 0.219168 0.600347 0.134 Uiso 0.5 1 calc R U P A -1
C32 C 0.7544(4) 0.1588(2) 0.5443(3) 0.104(2) Uani 0.5 1 d G U P A -1
H32 H 0.758770 0.110310 0.569964 0.125 Uiso 0.5 1 calc R U P A -1
C33 C 0.6950(3) 0.16497(17) 0.4888(3) 0.0793(18) Uani 0.5 1 d G U P A -1
H33 H 0.658812 0.120780 0.476423 0.095 Uiso 0.5 1 calc R U P A -1
C34 C 0.6887(2) 0.2359(2) 0.45124(18) 0.0746(19) Uani 0.5 1 d DG U P A -1
H34 H 0.648095 0.240107 0.413264 0.090 Uiso 0.5 1 calc R U P A -1
C35 C 0.7293(4) 0.3751(3) 0.4261(3) 0.0819(15) Uani 0.5 1 d D . P A -1
H35A H 0.725553 0.426992 0.448489 0.123 Uiso 0.5 1 calc R U P A -1
H35B H 0.682474 0.367018 0.391293 0.123 Uiso 0.5 1 calc R U P A -1
H35C H 0.771754 0.379991 0.410257 0.123 Uiso 0.5 1 calc R U P A -1
C36 C 0.53453(10) 0.28729(18) 0.25481(12) 0.0558(10) Uani 0.5 1 d DG . P B -1
C37 C 0.51510(12) 0.37260(16) 0.24862(15) 0.0498(12) Uani 0.5 1 d DG . P B -1
H37 H 0.552330 0.414177 0.250326 0.060 Uiso 0.5 1 calc R U P B -1
C38 C 0.44120(14) 0.39708(12) 0.23992(13) 0.0572(9) Uani 0.5 1 d G . P B -1
H38 H 0.427915 0.455389 0.235681 0.069 Uiso 0.5 1 calc R U P B -1
C39 C 0.38672(10) 0.33625(16) 0.23742(13) 0.0471(8) Uani 0.5 1 d G . P B -1
H39 H 0.336211 0.352984 0.231470 0.057 Uiso 0.5 1 calc R U P B -1
C40 C 0.40615(13) 0.25094(14) 0.24361(16) 0.0471(14) Uani 0.5 1 d G . P B -1
H40 H 0.368922 0.209367 0.241903 0.057 Uiso 0.5 1 calc R U P B -1
C41 C 0.48006(15) 0.22646(13) 0.25231(14) 0.0490(9) Uani 0.5 1 d DG . P B -1
H41 H 0.493338 0.168154 0.256548 0.059 Uiso 0.5 1 calc R U P B -1
C42 C 0.6122(5) 0.2626(6) 0.2630(4) 0.095(3) Uani 0.5 1 d D . P B -1
H42A H 0.640435 0.312170 0.256927 0.143 Uiso 0.5 1 calc R U P B -1
H42B H 0.612426 0.218845 0.232688 0.143 Uiso 0.5 1 calc R U P B -1
H42C H 0.635803 0.240383 0.305057 0.143 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.1184(10) . ?
Mg1 N2 2.1314(10) . ?
Mg1 N3 2.2071(11) . ?
Mg1 Mg1 2.9464(7) 2_655 ?
N1 C2 1.3273(15) . ?
N1 C6 1.4320(15) . ?
N2 C4 1.3206(15) . ?
N2 C14 1.4325(15) . ?
N3 C26 1.3433(16) . ?
N3 C22 1.3466(16) . ?
N4 C24 1.3558(17) . ?
N4 C27 1.4534(18) . ?
N4 C28 1.4544(19) . ?
C4 C3 1.4085(17) . ?
C4 C5 1.5159(17) . ?
C2 C3 1.4034(17) . ?
C2 C1 1.5171(17) . ?
C6 C11 1.3984(18) . ?
C6 C7 1.3995(19) . ?
C3 H3 0.9500 . ?
C11 C10 1.3928(19) . ?
C11 C13 1.498(2) . ?
C19 C18 1.3985(19) . ?
C19 C14 1.4013(18) . ?
C19 C21 1.498(2) . ?
C24 C25 1.4081(18) . ?
C24 C23 1.4098(18) . ?
C22 C23 1.3716(18) . ?
C22 H22 0.9500 . ?
C14 C15 1.4055(19) . ?
C26 C25 1.3716(18) . ?
C26 H26 0.9500 . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C10 C9 1.373(2) . ?
C10 H10 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C15 C16 1.3961(19) . ?
C15 C20 1.502(2) . ?
C18 C17 1.378(2) . ?
C18 H18 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 C8 1.394(2) . ?
C7 C12 1.508(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 C17 1.376(2) . ?
C16 H16 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17 0.9500 . ?
C9 C8 1.379(3) . ?
C9 H9 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C8 H8 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C29 C35 1.505(6) . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C36 C42 1.460(7) . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N2 88.31(4) . . ?
N1 Mg1 N3 96.63(4) . . ?
N2 Mg1 N3 94.69(4) . . ?
N1 Mg1 Mg1 134.79(3) . 2_655 ?
N2 Mg1 Mg1 122.32(3) . 2_655 ?
N3 Mg1 Mg1 111.28(3) . 2_655 ?
C2 N1 C6 116.71(10) . . ?
C2 N1 Mg1 124.79(8) . . ?
C6 N1 Mg1 118.44(7) . . ?
C4 N2 C14 118.39(10) . . ?
C4 N2 Mg1 125.47(8) . . ?
C14 N2 Mg1 116.11(7) . . ?
C26 N3 C22 115.54(10) . . ?
C26 N3 Mg1 121.42(8) . . ?
C22 N3 Mg1 122.36(8) . . ?
C24 N4 C27 121.07(12) . . ?
C24 N4 C28 120.32(12) . . ?
C27 N4 C28 118.61(12) . . ?
N2 C4 C3 123.96(11) . . ?
N2 C4 C5 120.52(11) . . ?
C3 C4 C5 115.45(10) . . ?
N1 C2 C3 124.50(11) . . ?
N1 C2 C1 120.20(11) . . ?
C3 C2 C1 115.27(11) . . ?
C11 C6 C7 120.60(12) . . ?
C11 C6 N1 121.00(11) . . ?
C7 C6 N1 118.40(11) . . ?
C2 C3 C4 128.89(11) . . ?
C2 C3 H3 115.6 . . ?
C4 C3 H3 115.6 . . ?
C10 C11 C6 118.86(13) . . ?
C10 C11 C13 120.37(12) . . ?
C6 C11 C13 120.76(11) . . ?
C18 C19 C14 118.48(13) . . ?
C18 C19 C21 121.16(13) . . ?
C14 C19 C21 120.36(12) . . ?
N4 C24 C25 121.98(12) . . ?
N4 C24 C23 122.36(12) . . ?
C25 C24 C23 115.66(11) . . ?
N3 C22 C23 124.69(11) . . ?
N3 C22 H22 117.7 . . ?
C23 C22 H22 117.7 . . ?
C19 C14 C15 120.72(12) . . ?
C19 C14 N2 118.66(11) . . ?
C15 C14 N2 120.57(11) . . ?
N3 C26 C25 124.35(11) . . ?
N3 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
C22 C23 C24 119.64(11) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C26 C25 C24 120.09(11) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C9 C10 C11 121.01(14) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 C15 C14 118.54(13) . . ?
C16 C15 C20 120.13(13) . . ?
C14 C15 C20 121.32(12) . . ?
C17 C18 C19 121.12(14) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C7 C6 118.51(14) . . ?
C8 C7 C12 121.25(14) . . ?
C6 C7 C12 120.23(13) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C16 C15 121.13(14) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C17 C18 119.99(13) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C10 C9 C8 119.84(14) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C9 C8 C7 121.16(15) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C35 124.0(4) . . ?
C34 C29 C35 116.0(4) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 120.0 . . ?
C37 C36 C42 119.3(4) . . ?
C41 C36 C42 120.7(4) . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_Cj1401
_database_code_depnum_ccdc_archive 'CCDC 1983488'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H76 Mg2 N6'
_chemical_formula_weight         893.85

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

_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                   18.7194(2)
_cell_length_b                   11.31290(10)
_cell_length_c                   26.0645(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.7910(10)
_cell_angle_gamma                90
_cell_volume                     5360.57(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    27068
_cell_measurement_theta_min      4.2540
_cell_measurement_theta_max      77.0050

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.704
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63934
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51963
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.492
_diffrn_reflns_theta_max         69.997
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10129
_reflns_number_gt                8759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0921P)²+1.3263P] 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         10129
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1504
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.29159(3) 0.20274(5) 0.40311(2) 0.02609(14) Uani 1 1 d . . . . .
Mg2 Mg 0.18058(3) 0.16082(5) 0.30447(2) 0.02694(14) Uani 1 1 d . . . . .
N1 N 0.29475(7) 0.34456(12) 0.45581(5) 0.0273(3) Uani 1 1 d . . . . .
N2 N 0.40604(7) 0.22040(13) 0.41209(5) 0.0292(3) Uani 1 1 d . . . . .
N3 N 0.28570(7) 0.06300(13) 0.45949(5) 0.0295(3) Uani 1 1 d . . . . .
N4 N 0.27779(8) -0.21640(15) 0.56442(6) 0.0405(4) Uani 1 1 d . . . . .
N5 N 0.07608(7) 0.08277(12) 0.29234(5) 0.0272(3) Uani 1 1 d . . . . .
N6 N 0.16939(7) 0.16212(13) 0.22277(5) 0.0290(3) Uani 1 1 d . . . . .
C1 C 0.34930(9) 0.46601(17) 0.53399(6) 0.0363(4) Uani 1 1 d . . . . .
H1A H 0.329643 0.540418 0.517107 0.055 Uiso 1 1 calc R U . . .
H1B H 0.398319 0.479782 0.556841 0.055 Uiso 1 1 calc R U . . .
H1C H 0.316534 0.435933 0.555231 0.055 Uiso 1 1 calc R U . . .
C2 C 0.35457(8) 0.37619(15) 0.49193(6) 0.0295(3) Uani 1 1 d . . . . .
C3 C 0.42557(8) 0.33379(16) 0.49295(6) 0.0308(3) Uani 1 1 d . . . . .
H3 H 0.462141 0.351514 0.524084 0.037 Uiso 1 1 calc R U . . .
C4 C 0.44993(8) 0.26918(15) 0.45458(6) 0.0301(3) Uani 1 1 d . . . . .
C5 C 0.53283(8) 0.25802(18) 0.46355(6) 0.0367(4) Uani 1 1 d . . . . .
H5A H 0.546934 0.174637 0.468636 0.055 Uiso 1 1 calc R U . . .
H5B H 0.556838 0.303162 0.495034 0.055 Uiso 1 1 calc R U . . .
H5C H 0.548223 0.289055 0.432763 0.055 Uiso 1 1 calc R U . . .
C6 C 0.22696(8) 0.40233(16) 0.45612(6) 0.0303(3) Uani 1 1 d . . . . .
C7 C 0.20074(9) 0.48883(16) 0.41730(6) 0.0345(4) Uani 1 1 d . . . . .
C8 C 0.13472(10) 0.54526(18) 0.41696(7) 0.0415(4) Uani 1 1 d . . . . .
H8 H 0.116820 0.604168 0.391121 0.050 Uiso 1 1 calc R U . . .
C9 C 0.09456(10) 0.5175(2) 0.45344(7) 0.0475(5) Uani 1 1 d . . . . .
H9 H 0.050031 0.558090 0.453133 0.057 Uiso 1 1 calc R U . . .
C10 C 0.11966(9) 0.43035(19) 0.49029(7) 0.0415(4) Uani 1 1 d . . . . .
H10 H 0.091366 0.410367 0.514843 0.050 Uiso 1 1 calc R U . . .
C11 C 0.18551(9) 0.37079(17) 0.49246(6) 0.0336(4) Uani 1 1 d . . . . .
C12 C 0.24304(10) 0.52139(17) 0.37690(7) 0.0397(4) Uani 1 1 d . . . . .
H12A H 0.209473 0.562286 0.347084 0.048 Uiso 1 1 calc R U . . .
H12B H 0.260136 0.447995 0.362926 0.048 Uiso 1 1 calc R U . . .
C13 C 0.30960(11) 0.6010(2) 0.39844(8) 0.0492(5) Uani 1 1 d . . . . .
H13A H 0.294377 0.668895 0.416602 0.074 Uiso 1 1 calc R U . . .
H13B H 0.329666 0.628860 0.369145 0.074 Uiso 1 1 calc R U . . .
H13C H 0.347349 0.556039 0.423346 0.074 Uiso 1 1 calc R U . . .
C14 C 0.21012(9) 0.27498(17) 0.53312(6) 0.0351(4) Uani 1 1 d . . . . .
H14A H 0.217057 0.309782 0.568821 0.042 Uiso 1 1 calc R U . . .
H14B H 0.258285 0.244053 0.529795 0.042 Uiso 1 1 calc R U . . .
C15 C 0.15591(11) 0.1728(2) 0.52771(8) 0.0476(5) Uani 1 1 d . . . . .
H15A H 0.108829 0.201904 0.532891 0.071 Uiso 1 1 calc R U . . .
H15B H 0.175536 0.112560 0.554376 0.071 Uiso 1 1 calc R U . . .
H15C H 0.148483 0.138086 0.492376 0.071 Uiso 1 1 calc R U . . .
C16 C 0.44044(8) 0.17193(17) 0.37294(6) 0.0326(4) Uani 1 1 d . . . . .
C17 C 0.44487(9) 0.24254(19) 0.32923(6) 0.0393(4) Uani 1 1 d . . . . .
C18 C 0.47981(10) 0.1960(2) 0.29172(7) 0.0489(5) Uani 1 1 d . . . . .
H18 H 0.483733 0.243023 0.262332 0.059 Uiso 1 1 calc R U . . .
C19 C 0.50842(10) 0.0839(2) 0.29661(7) 0.0529(6) Uani 1 1 d . . . . .
H19 H 0.532887 0.054581 0.271213 0.063 Uiso 1 1 calc R U . . .
C20 C 0.50165(10) 0.0136(2) 0.33843(7) 0.0460(5) Uani 1 1 d . . . . .
H20 H 0.520759 -0.064511 0.341217 0.055 Uiso 1 1 calc R U . . .
C21 C 0.46688(8) 0.05600(18) 0.37702(6) 0.0366(4) Uani 1 1 d . . . . .
C22 C 0.41363(10) 0.3653(2) 0.32190(7) 0.0455(5) Uani 1 1 d . . . . .
H22A H 0.369055 0.368154 0.336058 0.055 Uiso 1 1 calc R U . . .
H22B H 0.398360 0.382506 0.283609 0.055 Uiso 1 1 calc R U . . .
C23 C 0.46639(13) 0.4608(2) 0.34853(9) 0.0585(6) Uani 1 1 d . . . . .
H23A H 0.475452 0.452396 0.386959 0.088 Uiso 1 1 calc R U . . .
H23B H 0.444877 0.538688 0.337995 0.088 Uiso 1 1 calc R U . . .
H23C H 0.512941 0.453214 0.337825 0.088 Uiso 1 1 calc R U . . .
C24 C 0.45670(9) -0.02682(17) 0.42010(7) 0.0392(4) Uani 1 1 d . . . . .
H24A H 0.446250 0.019926 0.449583 0.047 Uiso 1 1 calc R U . . .
H24B H 0.502886 -0.071199 0.433822 0.047 Uiso 1 1 calc R U . . .
C25 C 0.39418(12) -0.1138(2) 0.40037(8) 0.0518(5) Uani 1 1 d . . . . .
H25A H 0.349209 -0.070261 0.384132 0.078 Uiso 1 1 calc R U . . .
H25B H 0.386042 -0.160500 0.430134 0.078 Uiso 1 1 calc R U . . .
H25C H 0.407012 -0.166625 0.374152 0.078 Uiso 1 1 calc R U . . .
C26 C 0.33382(8) 0.05456(16) 0.50711(6) 0.0303(3) Uani 1 1 d . . . . .
H26 H 0.370860 0.113466 0.516154 0.036 Uiso 1 1 calc R U . . .
C27 C 0.33286(8) -0.03319(16) 0.54329(6) 0.0314(4) Uani 1 1 d . . . . .
H27 H 0.367761 -0.032586 0.576390 0.038 Uiso 1 1 calc R U . . .
C28 C 0.28019(8) -0.12407(16) 0.53134(6) 0.0315(4) Uani 1 1 d . . . . .
C29 C 0.22896(9) -0.11405(16) 0.48194(6) 0.0333(4) Uani 1 1 d . . . . .
H29 H 0.190962 -0.171042 0.471675 0.040 Uiso 1 1 calc R U . . .
C30 C 0.23429(9) -0.02211(16) 0.44899(6) 0.0318(4) Uani 1 1 d . . . . .
H30 H 0.198909 -0.018149 0.416171 0.038 Uiso 1 1 calc R U . . .
C31 C 0.32757(10) -0.22486(19) 0.61650(7) 0.0431(4) Uani 1 1 d . . . . .
H31A H 0.373342 -0.182815 0.616486 0.065 Uiso 1 1 calc R U . . .
H31B H 0.338489 -0.308165 0.625313 0.065 Uiso 1 1 calc R U . . .
H31C H 0.304415 -0.189284 0.642774 0.065 Uiso 1 1 calc R U . . .
C32 C 0.21719(11) -0.29973(19) 0.55214(8) 0.0465(5) Uani 1 1 d . . . . .
H32A H 0.171135 -0.258640 0.552243 0.070 Uiso 1 1 calc R U . . .
H32B H 0.225437 -0.362697 0.578728 0.070 Uiso 1 1 calc R U . . .
H32C H 0.214066 -0.334134 0.517172 0.070 Uiso 1 1 calc R U . . .
C33 C -0.04747(9) 0.01738(18) 0.24419(6) 0.0373(4) Uani 1 1 d . . . . .
H33A H -0.042621 -0.063615 0.257911 0.056 Uiso 1 1 calc R U . . .
H33B H -0.076583 0.017022 0.207557 0.056 Uiso 1 1 calc R U . . .
H33C H -0.072146 0.066277 0.265790 0.056 Uiso 1 1 calc R U . . .
C34 C 0.02807(8) 0.06750(15) 0.24619(6) 0.0290(3) Uani 1 1 d . . . . .
C35 C 0.04312(8) 0.09501(16) 0.19746(6) 0.0311(4) Uani 1 1 d . . . . .
H35 H 0.002928 0.086326 0.167595 0.037 Uiso 1 1 calc R U . . .
C36 C 0.10888(8) 0.13344(16) 0.18653(6) 0.0306(4) Uani 1 1 d . . . . .
C37 C 0.10923(9) 0.1389(2) 0.12846(6) 0.0428(5) Uani 1 1 d . . . . .
H37A H 0.126595 0.216827 0.120317 0.064 Uiso 1 1 calc R U . . .
H37B H 0.059275 0.125776 0.106979 0.064 Uiso 1 1 calc R U . . .
H37C H 0.142053 0.077676 0.120542 0.064 Uiso 1 1 calc R U . . .
C38 C 0.05634(8) 0.03430(15) 0.33793(6) 0.0283(3) Uani 1 1 d . . . . .
C39 C 0.03021(9) 0.10925(17) 0.37247(6) 0.0349(4) Uani 1 1 d . . . . .
C40 C 0.01311(10) 0.05810(19) 0.41703(7) 0.0420(4) Uani 1 1 d . . . . .
H40 H -0.004500 0.106997 0.440980 0.050 Uiso 1 1 calc R U . . .
C41 C 0.02120(10) -0.06093(19) 0.42692(7) 0.0419(4) Uani 1 1 d . . . . .
H41 H 0.009314 -0.093528 0.457436 0.050 Uiso 1 1 calc R U . . .
C42 C 0.04662(9) -0.13318(18) 0.39248(7) 0.0376(4) Uani 1 1 d . . . . .
H42 H 0.051693 -0.215595 0.399376 0.045 Uiso 1 1 calc R U . . .
C43 C 0.06502(8) -0.08688(16) 0.34757(6) 0.0315(4) Uani 1 1 d . . . . .
C44 C 0.01922(12) 0.23991(19) 0.36161(8) 0.0469(5) Uani 1 1 d . . . . .
H44A H 0.010375 0.252704 0.323033 0.056 Uiso 1 1 calc R U . A 1
H44B H 0.065372 0.281453 0.378535 0.056 Uiso 1 1 calc R U . A 1
C45 C -0.0432(4) 0.2959(5) 0.3806(5) 0.055(2) Uani 0.57(2) 1 d . . P B 1
H45A H -0.087802 0.248326 0.368631 0.082 Uiso 0.57(2) 1 calc R U P B 1
H45B H -0.051922 0.375958 0.366129 0.082 Uiso 0.57(2) 1 calc R U P B 1
H45C H -0.030201 0.299558 0.419251 0.082 Uiso 0.57(2) 1 calc R U P B 1
C45' C -0.0574(5) 0.2798(10) 0.3504(8) 0.072(3) Uani 0.43(2) 1 d . . P B 2
H45D H -0.085764 0.239564 0.318726 0.109 Uiso 0.43(2) 1 calc R U P B 2
H45E H -0.059352 0.365376 0.344427 0.109 Uiso 0.43(2) 1 calc R U P B 2
H45F H -0.078380 0.261057 0.380458 0.109 Uiso 0.43(2) 1 calc R U P B 2
C46 C 0.09341(10) -0.16826(17) 0.31073(7) 0.0383(4) Uani 1 1 d . . . . .
H46A H 0.074548 -0.140424 0.273976 0.046 Uiso 1 1 calc R U . . .
H46B H 0.073566 -0.248606 0.313249 0.046 Uiso 1 1 calc R U . . .
C47 C 0.17690(11) -0.17540(18) 0.32234(8) 0.0452(4) Uani 1 1 d . . . . .
H47A H 0.197078 -0.096568 0.319101 0.068 Uiso 1 1 calc R U . . .
H47B H 0.191304 -0.229155 0.297091 0.068 Uiso 1 1 calc R U . . .
H47C H 0.196082 -0.205071 0.358320 0.068 Uiso 1 1 calc R U . . .
C48 C 0.23375(8) 0.18780(17) 0.20356(6) 0.0328(4) Uani 1 1 d . . . . .
C49 C 0.24959(10) 0.30560(19) 0.19359(7) 0.0410(4) Uani 1 1 d . . . . .
C50 C 0.31103(10) 0.3275(2) 0.17324(8) 0.0485(5) Uani 1 1 d . . . . .
H50 H 0.322695 0.406582 0.166002 0.058 Uiso 1 1 calc R U . . .
C51 C 0.35484(10) 0.2367(2) 0.16353(7) 0.0504(5) Uani 1 1 d . . . . .
H51 H 0.395672 0.253316 0.148946 0.060 Uiso 1 1 calc R U . . .
C52 C 0.33981(10) 0.1224(2) 0.17481(7) 0.0479(5) Uani 1 1 d . . . . .
H52 H 0.371096 0.060568 0.168705 0.057 Uiso 1 1 calc R U . . .
C53 C 0.27886(9) 0.09551(19) 0.19524(6) 0.0381(4) Uani 1 1 d . . . . .
C54 C 0.20028(13) 0.4026(2) 0.20456(10) 0.0574(6) Uani 1 1 d . . . . .
H54A H 0.150084 0.388241 0.182621 0.069 Uiso 1 1 calc R U . . .
H54B H 0.197844 0.396565 0.241995 0.069 Uiso 1 1 calc R U . . .
C55 C 0.2218(2) 0.5272(3) 0.19466(19) 0.1064(13) Uani 1 1 d . . . . .
H55A H 0.270808 0.544105 0.216858 0.160 Uiso 1 1 calc R U . . .
H55B H 0.186086 0.582450 0.203305 0.160 Uiso 1 1 calc R U . . .
H55C H 0.222479 0.536035 0.157386 0.160 Uiso 1 1 calc R U . . .
C56 C 0.26333(10) -0.03158(19) 0.20682(8) 0.0465(5) Uani 1 1 d . . . . .
H56A H 0.218963 -0.034060 0.221222 0.056 Uiso 1 1 calc R U . . .
H56B H 0.252282 -0.076501 0.173255 0.056 Uiso 1 1 calc R U . . .
C57 C 0.32572(14) -0.0918(3) 0.24532(10) 0.0694(7) Uani 1 1 d . . . . .
H57A H 0.369167 -0.094049 0.230515 0.104 Uiso 1 1 calc R U . . .
H57B H 0.311216 -0.172655 0.251771 0.104 Uiso 1 1 calc R U . . .
H57C H 0.337317 -0.047830 0.278671 0.104 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 2.1037(14) . ?
Mg1 N2 2.1084(13) . ?
Mg1 N3 2.1790(14) . ?
Mg1 Mg2 2.9336(7) . ?
Mg2 N6 2.0894(13) . ?
Mg2 N5 2.1004(13) . ?
N1 C2 1.3288(19) . ?
N1 C6 1.429(2) . ?
N2 C4 1.331(2) . ?
N2 C16 1.439(2) . ?
N3 C30 1.342(2) . ?
N3 C26 1.352(2) . ?
N4 C28 1.362(2) . ?
N4 C32 1.451(2) . ?
N4 C31 1.455(2) . ?
N5 C34 1.3302(19) . ?
N5 C38 1.4347(19) . ?
N6 C36 1.331(2) . ?
N6 C48 1.4403(19) . ?
C1 C2 1.515(2) . ?
C2 C3 1.407(2) . ?
C3 C4 1.400(2) . ?
C4 C5 1.519(2) . ?
C6 C11 1.406(2) . ?
C6 C7 1.409(2) . ?
C7 C8 1.389(3) . ?
C7 C12 1.506(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.378(3) . ?
C10 C11 1.394(2) . ?
C11 C14 1.509(3) . ?
C12 C13 1.531(3) . ?
C14 C15 1.523(3) . ?
C16 C21 1.397(3) . ?
C16 C17 1.410(2) . ?
C17 C18 1.402(3) . ?
C17 C22 1.501(3) . ?
C18 C19 1.371(3) . ?
C19 C20 1.379(3) . ?
C20 C21 1.406(2) . ?
C21 C24 1.509(3) . ?
C22 C23 1.516(3) . ?
C24 C25 1.522(3) . ?
C26 C27 1.372(2) . ?
C27 C28 1.407(2) . ?
C28 C29 1.415(2) . ?
C29 C30 1.367(2) . ?
C33 C34 1.513(2) . ?
C34 C35 1.400(2) . ?
C35 C36 1.397(2) . ?
C36 C37 1.517(2) . ?
C38 C43 1.396(2) . ?
C38 C39 1.407(2) . ?
C39 C40 1.401(2) . ?
C39 C44 1.510(3) . ?
C40 C41 1.373(3) . ?
C41 C42 1.380(3) . ?
C42 C43 1.398(2) . ?
C43 C46 1.515(2) . ?
C44 C45' 1.465(8) . ?
C44 C45 1.511(5) . ?
C46 C47 1.522(3) . ?
C48 C53 1.392(3) . ?
C48 C49 1.403(3) . ?
C49 C50 1.399(2) . ?
C49 C54 1.505(3) . ?
C50 C51 1.375(3) . ?
C51 C52 1.370(3) . ?
C52 C53 1.403(2) . ?
C53 C56 1.512(3) . ?
C54 C55 1.504(4) . ?
C56 C57 1.509(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N2 89.18(5) . . ?
N1 Mg1 N3 96.38(5) . . ?
N2 Mg1 N3 101.97(5) . . ?
N1 Mg1 Mg2 126.82(4) . . ?
N2 Mg1 Mg2 126.97(4) . . ?
N3 Mg1 Mg2 109.55(4) . . ?
N6 Mg2 N5 89.20(5) . . ?
N6 Mg2 Mg1 140.36(4) . . ?
N5 Mg2 Mg1 129.76(4) . . ?
C2 N1 C6 118.18(13) . . ?
C2 N1 Mg1 123.76(11) . . ?
C6 N1 Mg1 117.75(9) . . ?
C4 N2 C16 117.14(13) . . ?
C4 N2 Mg1 122.74(11) . . ?
C16 N2 Mg1 120.00(9) . . ?
C30 N3 C26 115.13(14) . . ?
C30 N3 Mg1 122.14(10) . . ?
C26 N3 Mg1 122.72(11) . . ?
C28 N4 C32 120.05(15) . . ?
C28 N4 C31 122.05(15) . . ?
C32 N4 C31 117.14(15) . . ?
C34 N5 C38 116.58(12) . . ?
C34 N5 Mg2 126.51(10) . . ?
C38 N5 Mg2 116.78(9) . . ?
C36 N6 C48 116.32(12) . . ?
C36 N6 Mg2 125.69(10) . . ?
C48 N6 Mg2 117.83(9) . . ?
N1 C2 C3 123.66(15) . . ?
N1 C2 C1 120.27(14) . . ?
C3 C2 C1 116.04(13) . . ?
C4 C3 C2 129.16(14) . . ?
N2 C4 C3 124.70(14) . . ?
N2 C4 C5 119.93(14) . . ?
C3 C4 C5 115.37(13) . . ?
C11 C6 C7 120.42(15) . . ?
C11 C6 N1 121.40(15) . . ?
C7 C6 N1 118.12(15) . . ?
C8 C7 C6 118.73(17) . . ?
C8 C7 C12 119.89(16) . . ?
C6 C7 C12 121.37(15) . . ?
C9 C8 C7 121.36(18) . . ?
C10 C9 C8 119.42(17) . . ?
C9 C10 C11 121.67(18) . . ?
C10 C11 C6 118.34(17) . . ?
C10 C11 C14 119.63(16) . . ?
C6 C11 C14 122.03(14) . . ?
C7 C12 C13 113.89(15) . . ?
C11 C14 C15 113.28(15) . . ?
C21 C16 C17 120.36(16) . . ?
C21 C16 N2 120.94(15) . . ?
C17 C16 N2 118.66(17) . . ?
C18 C17 C16 118.52(19) . . ?
C18 C17 C22 119.43(17) . . ?
C16 C17 C22 122.05(16) . . ?
C19 C18 C17 121.31(19) . . ?
C18 C19 C20 119.94(18) . . ?
C19 C20 C21 121.0(2) . . ?
C16 C21 C20 118.79(18) . . ?
C16 C21 C24 122.29(15) . . ?
C20 C21 C24 118.87(18) . . ?
C17 C22 C23 114.20(16) . . ?
C21 C24 C25 111.93(15) . . ?
N3 C26 C27 124.54(15) . . ?
C26 C27 C28 119.98(14) . . ?
N4 C28 C27 123.19(14) . . ?
N4 C28 C29 121.34(15) . . ?
C27 C28 C29 115.47(15) . . ?
C30 C29 C28 119.82(15) . . ?
N3 C30 C29 125.00(14) . . ?
N5 C34 C35 123.57(14) . . ?
N5 C34 C33 120.29(14) . . ?
C35 C34 C33 116.14(13) . . ?
C36 C35 C34 129.17(14) . . ?
N6 C36 C35 124.98(14) . . ?
N6 C36 C37 119.55(14) . . ?
C35 C36 C37 115.46(14) . . ?
C43 C38 C39 121.32(14) . . ?
C43 C38 N5 118.85(14) . . ?
C39 C38 N5 119.81(15) . . ?
C40 C39 C38 117.68(17) . . ?
C40 C39 C44 120.79(16) . . ?
C38 C39 C44 121.52(15) . . ?
C41 C40 C39 121.60(17) . . ?
C40 C41 C42 119.91(16) . . ?
C41 C42 C43 120.97(18) . . ?
C38 C43 C42 118.51(16) . . ?
C38 C43 C46 121.72(14) . . ?
C42 C43 C46 119.77(16) . . ?
C45' C44 C39 115.0(4) . . ?
C39 C44 C45 115.5(3) . . ?
C43 C46 C47 113.89(15) . . ?
C53 C48 C49 121.39(15) . . ?
C53 C48 N6 119.46(16) . . ?
C49 C48 N6 119.16(16) . . ?
C50 C49 C48 117.90(19) . . ?
C50 C49 C54 122.65(19) . . ?
C48 C49 C54 119.44(16) . . ?
C51 C50 C49 121.2(2) . . ?
C52 C51 C50 120.24(17) . . ?
C51 C52 C53 120.9(2) . . ?
C48 C53 C52 118.35(19) . . ?
C48 C53 C56 121.98(15) . . ?
C52 C53 C56 119.67(18) . . ?
C55 C54 C49 116.7(2) . . ?
C57 C56 C53 114.02(18) . . ?

_refine_diff_density_max         0.345
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_Cj1399
_database_code_depnum_ccdc_archive 'CCDC 1983484'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H87 I Mg N2 O'
_chemical_formula_weight         967.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   10.4370(2)
_cell_length_b                   14.8235(4)
_cell_length_c                   18.7188(5)
_cell_angle_alpha                84.547(2)
_cell_angle_beta                 75.886(2)
_cell_angle_gamma                71.426(2)
_cell_volume                     2661.85(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    16591
_cell_measurement_theta_min      2.6590
_cell_measurement_theta_max      30.1580

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.652
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35036
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.948
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9893
_reflns_number_gt                8532
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+1.7593P] 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         9893
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
I1 I 0.62446(2) 0.08515(2) 0.78968(2) 0.03034(7) Uani 1 1 d . . . . .
Mg1 Mg 0.41249(8) 0.23293(5) 0.76488(4) 0.01430(16) Uani 1 1 d . . . . .
O1 O 0.27330(17) 0.16740(12) 0.75409(10) 0.0200(4) Uani 1 1 d . . . . .
N1 N 0.4547(2) 0.32171(14) 0.67737(11) 0.0153(4) Uani 1 1 d . . . . .
C1 C 0.2592(3) 0.07972(19) 0.79246(16) 0.0288(6) Uani 1 1 d . . . . .
H1A H 0.344732 0.026650 0.775252 0.035 Uiso 1 1 calc R U . . .
H1B H 0.180692 0.064654 0.780918 0.035 Uiso 1 1 calc R U . . .
N2 N 0.32545(19) 0.33543(14) 0.84353(11) 0.0142(4) Uani 1 1 d . . . . .
C2 C 0.2344(3) 0.0893(2) 0.87393(16) 0.0310(6) Uani 1 1 d . . . . .
H2A H 0.313744 0.101871 0.885491 0.046 Uiso 1 1 calc R U . . .
H2B H 0.223271 0.030087 0.898771 0.046 Uiso 1 1 calc R U . . .
H2C H 0.150106 0.142066 0.890894 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2367(3) 0.1787(2) 0.68334(15) 0.0256(6) Uani 1 1 d . . . . .
H3A H 0.232632 0.243676 0.663646 0.031 Uiso 1 1 calc R U . . .
H3B H 0.143049 0.171907 0.690147 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3385(3) 0.1069(2) 0.62776(16) 0.0325(6) Uani 1 1 d . . . . .
H4A H 0.432603 0.109441 0.623880 0.049 Uiso 1 1 calc R U . . .
H4B H 0.314622 0.121951 0.579592 0.049 Uiso 1 1 calc R U . . .
H4C H 0.334009 0.042884 0.643849 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4726(2) 0.30205(16) 0.60034(13) 0.0162(5) Uani 1 1 d . . . . .
C6 C 0.3610(2) 0.34653(17) 0.56612(13) 0.0183(5) Uani 1 1 d . . . . .
C7 C 0.2367(3) 0.42821(17) 0.60245(14) 0.0222(5) Uani 1 1 d . . . . .
H7 H 0.224074 0.419170 0.657067 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2677(3) 0.52277(19) 0.58129(16) 0.0298(6) Uani 1 1 d . . . . .
H8A H 0.354539 0.519835 0.595284 0.036 Uiso 1 1 calc R U . . .
H8B H 0.282258 0.532418 0.527198 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1506(4) 0.6070(2) 0.61877(18) 0.0398(8) Uani 1 1 d . . . . .
H9A H 0.140756 0.600098 0.672801 0.048 Uiso 1 1 calc R U . . .
H9B H 0.173801 0.666557 0.602578 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0155(3) 0.6130(2) 0.60046(18) 0.0426(9) Uani 1 1 d . . . . .
H10A H 0.021856 0.627456 0.547212 0.051 Uiso 1 1 calc R U . . .
H10B H -0.059798 0.665479 0.628170 0.051 Uiso 1 1 calc R U . . .
C11 C -0.0189(3) 0.5200(2) 0.61979(17) 0.0364(7) Uani 1 1 d . . . . .
H11A H -0.104597 0.524515 0.603970 0.044 Uiso 1 1 calc R U . . .
H11B H -0.036705 0.509907 0.673896 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0994(3) 0.4344(2) 0.58272(15) 0.0276(6) Uani 1 1 d . . . . .
H12A H 0.075501 0.375075 0.598993 0.033 Uiso 1 1 calc R U . . .
H12B H 0.110527 0.440816 0.528599 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3685(3) 0.31872(18) 0.49592(14) 0.0216(5) Uani 1 1 d . . . . .
H13 H 0.292408 0.347830 0.473496 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4834(3) 0.24968(18) 0.45719(14) 0.0205(5) Uani 1 1 d . . . . .
C15 C 0.4853(3) 0.21611(18) 0.38290(14) 0.0233(6) Uani 1 1 d . . . . .
H15 H 0.574368 0.163860 0.367536 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3663(3) 0.1741(2) 0.38761(16) 0.0293(6) Uani 1 1 d . . . . .
H16A H 0.374624 0.120220 0.423561 0.035 Uiso 1 1 calc R U . . .
H16B H 0.276624 0.223200 0.405813 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3670(3) 0.1392(2) 0.31305(17) 0.0363(7) Uani 1 1 d . . . . .
H17A H 0.449661 0.083142 0.298521 0.044 Uiso 1 1 calc R U . . .
H17B H 0.283507 0.118991 0.317757 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3689(3) 0.2163(2) 0.25334(16) 0.0350(7) Uani 1 1 d . . . . .
H18A H 0.378016 0.189337 0.205287 0.042 Uiso 1 1 calc R U . . .
H18B H 0.279811 0.268258 0.264156 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4867(3) 0.2564(2) 0.24828(15) 0.0341(7) Uani 1 1 d . . . . .
H19A H 0.481121 0.308829 0.211122 0.041 Uiso 1 1 calc R U . . .
H19B H 0.576153 0.206150 0.231956 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4816(3) 0.2938(2) 0.32289(14) 0.0265(6) Uani 1 1 d . . . . .
H20A H 0.561656 0.317775 0.318296 0.032 Uiso 1 1 calc R U . . .
H20B H 0.395665 0.347575 0.337180 0.032 Uiso 1 1 calc R U . . .
C21 C 0.5949(3) 0.21228(18) 0.49000(14) 0.0204(5) Uani 1 1 d . . . . .
H21 H 0.676270 0.167857 0.463422 0.025 Uiso 1 1 calc R U . . .
C22 C 0.5931(2) 0.23698(17) 0.56071(13) 0.0172(5) Uani 1 1 d . . . . .
C23 C 0.7237(2) 0.19456(18) 0.58979(14) 0.0195(5) Uani 1 1 d . . . . .
H23 H 0.702047 0.212610 0.642527 0.023 Uiso 1 1 calc R U . . .
C24 C 0.8404(3) 0.2348(2) 0.54637(16) 0.0267(6) Uani 1 1 d . . . . .
H24A H 0.862417 0.218138 0.493851 0.032 Uiso 1 1 calc R U . . .
H24B H 0.807622 0.305080 0.549403 0.032 Uiso 1 1 calc R U . . .
C25 C 0.9717(3) 0.1955(2) 0.57644(18) 0.0331(7) Uani 1 1 d . . . . .
H25A H 1.044451 0.222223 0.547246 0.040 Uiso 1 1 calc R U . . .
H25B H 0.951313 0.214924 0.628192 0.040 Uiso 1 1 calc R U . . .
C26 C 1.0238(3) 0.0876(2) 0.57258(18) 0.0338(7) Uani 1 1 d . . . . .
H26A H 1.105583 0.062911 0.594785 0.041 Uiso 1 1 calc R U . . .
H26B H 1.053076 0.068464 0.520397 0.041 Uiso 1 1 calc R U . . .
C27 C 0.9106(3) 0.0444(2) 0.61346(16) 0.0308(6) Uani 1 1 d . . . . .
H27A H 0.944798 -0.025381 0.606928 0.037 Uiso 1 1 calc R U . . .
H27B H 0.890385 0.056584 0.666768 0.037 Uiso 1 1 calc R U . . .
C28 C 0.7774(3) 0.08545(18) 0.58591(15) 0.0237(6) Uani 1 1 d . . . . .
H28A H 0.705436 0.058742 0.616083 0.028 Uiso 1 1 calc R U . . .
H28B H 0.794791 0.066338 0.534310 0.028 Uiso 1 1 calc R U . . .
C29 C 0.4873(2) 0.39582(17) 0.69499(13) 0.0173(5) Uani 1 1 d . . . . .
C30 C 0.5810(3) 0.44025(19) 0.63820(15) 0.0246(6) Uani 1 1 d . . . . .
H30A H 0.676372 0.413997 0.644625 0.037 Uiso 1 1 calc R U . . .
H30B H 0.549403 0.509334 0.644509 0.037 Uiso 1 1 calc R U . . .
H30C H 0.577724 0.426184 0.588673 0.037 Uiso 1 1 calc R U . . .
C31 C 0.4440(2) 0.43715(17) 0.76492(14) 0.0184(5) Uani 1 1 d . . . . .
H31 H 0.477561 0.488735 0.768295 0.022 Uiso 1 1 calc R U . . .
C32 C 0.3590(2) 0.41501(17) 0.83091(13) 0.0161(5) Uani 1 1 d . . . . .
C33 C 0.3066(3) 0.49096(19) 0.88910(15) 0.0281(6) Uani 1 1 d . . . . .
H33A H 0.230843 0.543470 0.875815 0.042 Uiso 1 1 calc R U . . .
H33B H 0.382481 0.514919 0.892108 0.042 Uiso 1 1 calc R U . . .
H33C H 0.272768 0.463542 0.936950 0.042 Uiso 1 1 calc R U . . .
C34 C 0.2405(2) 0.31870(16) 0.91385(13) 0.0142(5) Uani 1 1 d . . . . .
C35 C 0.0960(2) 0.33956(16) 0.92241(13) 0.0159(5) Uani 1 1 d . . . . .
C36 C 0.0200(2) 0.38980(17) 0.86314(13) 0.0161(5) Uani 1 1 d . . . . .
H36 H 0.090103 0.400879 0.819032 0.019 Uiso 1 1 calc R U . . .
C37 C -0.0578(3) 0.32969(18) 0.83974(14) 0.0211(5) Uani 1 1 d . . . . .
H37A H 0.009880 0.269189 0.819249 0.025 Uiso 1 1 calc R U . . .
H37B H -0.122391 0.313948 0.883742 0.025 Uiso 1 1 calc R U . . .
C38 C -0.1401(3) 0.3805(2) 0.78217(15) 0.0258(6) Uani 1 1 d . . . . .
H38A H -0.074669 0.386772 0.735214 0.031 Uiso 1 1 calc R U . . .
H38B H -0.195835 0.341548 0.773132 0.031 Uiso 1 1 calc R U . . .
C39 C -0.2361(3) 0.4788(2) 0.80728(16) 0.0294(6) Uani 1 1 d . . . . .
H39A H -0.311931 0.471809 0.848897 0.035 Uiso 1 1 calc R U . . .
H39B H -0.278461 0.512284 0.766387 0.035 Uiso 1 1 calc R U . . .
C40 C -0.1601(3) 0.53880(19) 0.83135(15) 0.0262(6) Uani 1 1 d . . . . .
H40A H -0.093170 0.553658 0.788084 0.031 Uiso 1 1 calc R U . . .
H40B H -0.227772 0.599669 0.851115 0.031 Uiso 1 1 calc R U . . .
C41 C -0.0828(3) 0.48717(18) 0.89002(14) 0.0223(5) Uani 1 1 d . . . . .
H41A H -0.150596 0.477714 0.935041 0.027 Uiso 1 1 calc R U . . .
H41B H -0.031597 0.526884 0.902851 0.027 Uiso 1 1 calc R U . . .
C42 C 0.0190(2) 0.31286(17) 0.98799(13) 0.0167(5) Uani 1 1 d . . . . .
H42 H -0.078551 0.328087 0.993990 0.020 Uiso 1 1 calc R U . . .
C43 C 0.0783(2) 0.26509(17) 1.04484(13) 0.0161(5) Uani 1 1 d . . . . .
C44 C -0.0050(2) 0.22507(17) 1.11039(14) 0.0181(5) Uani 1 1 d . . . . .
H44 H -0.104301 0.248697 1.106706 0.022 Uiso 1 1 calc R U . . .
C45 C 0.0014(3) 0.2541(2) 1.18494(15) 0.0315(6) Uani 1 1 d . . . . .
H45A H -0.034698 0.324325 1.188610 0.038 Uiso 1 1 calc R U . . .
H45B H 0.099155 0.233700 1.189515 0.038 Uiso 1 1 calc R U . . .
C46 C -0.0847(3) 0.2087(2) 1.24793(16) 0.0369(7) Uani 1 1 d . . . . .
H46A H -0.074266 0.225358 1.295736 0.044 Uiso 1 1 calc R U . . .
H46B H -0.183985 0.235005 1.246561 0.044 Uiso 1 1 calc R U . . .
C47 C -0.0399(3) 0.1017(2) 1.24216(18) 0.0395(8) Uani 1 1 d . . . . .
H47A H 0.055404 0.074803 1.250162 0.047 Uiso 1 1 calc R U . . .
H47B H -0.102124 0.075804 1.281371 0.047 Uiso 1 1 calc R U . . .
C48 C -0.0431(3) 0.0713(2) 1.16854(18) 0.0350(7) Uani 1 1 d . . . . .
H48A H -0.140339 0.090486 1.163213 0.042 Uiso 1 1 calc R U . . .
H48B H -0.005685 0.001067 1.165618 0.042 Uiso 1 1 calc R U . . .
C49 C 0.0424(3) 0.11613(19) 1.10588(16) 0.0281(6) Uani 1 1 d . . . . .
H49A H 0.033746 0.098049 1.058113 0.034 Uiso 1 1 calc R U . . .
H49B H 0.141450 0.090964 1.107973 0.034 Uiso 1 1 calc R U . . .
C50 C 0.2206(2) 0.24825(17) 1.03608(14) 0.0184(5) Uani 1 1 d . . . . .
H50 H 0.262823 0.218184 1.075289 0.022 Uiso 1 1 calc R U . . .
C51 C 0.3027(2) 0.27376(16) 0.97226(13) 0.0161(5) Uani 1 1 d . . . . .
C52 C 0.4567(2) 0.25175(18) 0.96893(14) 0.0186(5) Uani 1 1 d . . . . .
H52 H 0.503146 0.265990 0.917667 0.022 Uiso 1 1 calc R U . . .
C53 C 0.5261(3) 0.1467(2) 0.98720(15) 0.0261(6) Uani 1 1 d . . . . .
H53A H 0.484293 0.131501 1.038497 0.031 Uiso 1 1 calc R U . . .
H53B H 0.510161 0.105302 0.953935 0.031 Uiso 1 1 calc R U . . .
C54 C 0.6820(3) 0.1277(2) 0.97818(17) 0.0330(7) Uani 1 1 d . . . . .
H54A H 0.725403 0.059955 0.990122 0.040 Uiso 1 1 calc R U . . .
H54B H 0.724065 0.140014 0.926261 0.040 Uiso 1 1 calc R U . . .
C55 C 0.7110(3) 0.1902(3) 1.02801(19) 0.0438(9) Uani 1 1 d . . . . .
H55A H 0.678964 0.172534 1.080109 0.053 Uiso 1 1 calc R U . . .
H55B H 0.812273 0.179545 1.018391 0.053 Uiso 1 1 calc R U . . .
C56 C 0.6381(3) 0.2945(3) 1.0152(2) 0.0424(9) Uani 1 1 d . . . . .
H56A H 0.680202 0.314416 0.965346 0.051 Uiso 1 1 calc R U . . .
H56B H 0.651571 0.332996 1.051509 0.051 Uiso 1 1 calc R U . . .
C57 C 0.4824(3) 0.3139(2) 1.02199(16) 0.0276(6) Uani 1 1 d . . . . .
H57A H 0.439441 0.381894 1.010707 0.033 Uiso 1 1 calc R U . . .
H57B H 0.438286 0.300273 1.073234 0.033 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
I1 Mg1 2.6700(8) . ?
Mg1 O1 2.0431(19) . ?
Mg1 N2 2.048(2) . ?
Mg1 N1 2.054(2) . ?
O1 C3 1.446(3) . ?
O1 C1 1.456(3) . ?
N1 C29 1.339(3) . ?
N1 C5 1.454(3) . ?
C1 C2 1.496(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N2 C32 1.319(3) . ?
N2 C34 1.445(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.515(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C22 1.404(3) . ?
C5 C6 1.412(3) . ?
C6 C13 1.391(3) . ?
C6 C7 1.529(3) . ?
C7 C8 1.532(4) . ?
C7 C12 1.539(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.523(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.504(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.522(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.539(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C21 1.382(4) . ?
C14 C15 1.515(3) . ?
C15 C20 1.528(4) . ?
C15 C16 1.538(4) . ?
C15 H15 1.0000 . ?
C16 C17 1.532(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.522(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.508(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.534(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.401(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.517(3) . ?
C23 C28 1.536(3) . ?
C23 C24 1.545(4) . ?
C23 H23 1.0000 . ?
C24 C25 1.530(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.519(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.530(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C31 1.407(3) . ?
C29 C30 1.513(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.412(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.518(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.410(3) . ?
C34 C51 1.412(3) . ?
C35 C42 1.392(3) . ?
C35 C36 1.520(3) . ?
C36 C37 1.534(3) . ?
C36 C41 1.541(3) . ?
C36 H36 1.0000 . ?
C37 C38 1.533(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.524(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.524(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.523(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 C50 1.395(3) . ?
C43 C44 1.511(3) . ?
C44 C45 1.522(4) . ?
C44 C49 1.535(4) . ?
C44 H44 1.0000 . ?
C45 C46 1.539(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.511(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.501(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.528(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.388(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.522(3) . ?
C52 C53 1.539(4) . ?
C52 C57 1.539(4) . ?
C52 H52 1.0000 . ?
C53 C54 1.529(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.517(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.515(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.532(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N2 111.26(8) . . ?
O1 Mg1 N1 113.14(8) . . ?
N2 Mg1 N1 96.98(8) . . ?
O1 Mg1 I1 101.90(6) . . ?
N2 Mg1 I1 117.18(6) . . ?
N1 Mg1 I1 116.92(6) . . ?
C3 O1 C1 112.5(2) . . ?
C3 O1 Mg1 116.29(15) . . ?
C1 O1 Mg1 124.61(16) . . ?
C29 N1 C5 119.7(2) . . ?
C29 N1 Mg1 114.08(16) . . ?
C5 N1 Mg1 125.49(15) . . ?
O1 C1 C2 110.7(2) . . ?
O1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C32 N2 C34 120.18(19) . . ?
C32 N2 Mg1 117.87(16) . . ?
C34 N2 Mg1 121.68(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C4 112.9(2) . . ?
O1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
O1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C22 C5 C6 119.5(2) . . ?
C22 C5 N1 122.2(2) . . ?
C6 C5 N1 118.2(2) . . ?
C13 C6 C5 119.0(2) . . ?
C13 C6 C7 119.4(2) . . ?
C5 C6 C7 121.6(2) . . ?
C6 C7 C8 109.4(2) . . ?
C6 C7 C12 114.4(2) . . ?
C8 C7 C12 108.9(2) . . ?
C6 C7 H7 108.0 . . ?
C8 C7 H7 108.0 . . ?
C12 C7 H7 108.0 . . ?
C9 C8 C7 112.1(2) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 111.1(3) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 111.0(2) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 112.0(2) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C7 C12 C11 110.9(2) . . ?
C7 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C6 C13 C14 122.5(2) . . ?
C6 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C21 C14 C13 117.1(2) . . ?
C21 C14 C15 121.4(2) . . ?
C13 C14 C15 121.5(2) . . ?
C14 C15 C20 113.2(2) . . ?
C14 C15 C16 111.6(2) . . ?
C20 C15 C16 109.9(2) . . ?
C14 C15 H15 107.3 . . ?
C20 C15 H15 107.3 . . ?
C16 C15 H15 107.3 . . ?
C17 C16 C15 112.3(2) . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 111.7(2) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 111.8(3) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 111.1(2) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C15 C20 C19 111.5(2) . . ?
C15 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C15 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C14 C21 C22 122.9(2) . . ?
C14 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C5 118.7(2) . . ?
C21 C22 C23 118.2(2) . . ?
C5 C22 C23 123.1(2) . . ?
C22 C23 C28 112.7(2) . . ?
C22 C23 C24 110.7(2) . . ?
C28 C23 C24 108.6(2) . . ?
C22 C23 H23 108.3 . . ?
C28 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
C25 C24 C23 111.6(2) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 110.3(2) . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C27 110.9(2) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 112.1(2) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C23 111.9(2) . . ?
C27 C28 H28A 109.2 . . ?
C23 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C23 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
N1 C29 C31 125.2(2) . . ?
N1 C29 C30 120.2(2) . . ?
C31 C29 C30 114.6(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 C32 131.0(2) . . ?
C29 C31 H31 114.5 . . ?
C32 C31 H31 114.5 . . ?
N2 C32 C31 124.6(2) . . ?
N2 C32 C33 120.6(2) . . ?
C31 C32 C33 114.8(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C51 119.5(2) . . ?
C35 C34 N2 120.0(2) . . ?
C51 C34 N2 120.3(2) . . ?
C42 C35 C34 118.7(2) . . ?
C42 C35 C36 118.2(2) . . ?
C34 C35 C36 123.0(2) . . ?
C35 C36 C37 111.8(2) . . ?
C35 C36 C41 110.6(2) . . ?
C37 C36 C41 109.5(2) . . ?
C35 C36 H36 108.3 . . ?
C37 C36 H36 108.3 . . ?
C41 C36 H36 108.3 . . ?
C38 C37 C36 112.8(2) . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C37 111.7(2) . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 112.3(2) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 111.5(2) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C36 111.5(2) . . ?
C40 C41 H41A 109.3 . . ?
C36 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C36 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C35 122.9(2) . . ?
C43 C42 H42 118.6 . . ?
C35 C42 H42 118.6 . . ?
C42 C43 C50 117.2(2) . . ?
C42 C43 C44 121.2(2) . . ?
C50 C43 C44 121.3(2) . . ?
C43 C44 C45 114.7(2) . . ?
C43 C44 C49 109.12(19) . . ?
C45 C44 C49 110.0(2) . . ?
C43 C44 H44 107.6 . . ?
C45 C44 H44 107.6 . . ?
C49 C44 H44 107.6 . . ?
C44 C45 C46 110.7(2) . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 C45 111.8(2) . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 112.1(3) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C49 111.1(3) . . ?
C47 C48 H48A 109.4 . . ?
C49 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C48 C49 C44 111.8(2) . . ?
C48 C49 H49A 109.3 . . ?
C44 C49 H49A 109.3 . . ?
C48 C49 H49B 109.3 . . ?
C44 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C51 C50 C43 122.5(2) . . ?
C51 C50 H50 118.7 . . ?
C43 C50 H50 118.7 . . ?
C50 C51 C34 119.0(2) . . ?
C50 C51 C52 117.9(2) . . ?
C34 C51 C52 123.1(2) . . ?
C51 C52 C53 112.6(2) . . ?
C51 C52 C57 111.60(19) . . ?
C53 C52 C57 108.2(2) . . ?
C51 C52 H52 108.1 . . ?
C53 C52 H52 108.1 . . ?
C57 C52 H52 108.1 . . ?
C54 C53 C52 110.1(2) . . ?
C54 C53 H53A 109.6 . . ?
C52 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.2 . . ?
C55 C54 C53 111.4(2) . . ?
C55 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C56 C55 C54 111.1(3) . . ?
C56 C55 H55A 109.4 . . ?
C54 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 C57 111.9(3) . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
C57 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 C52 111.0(2) . . ?
C56 C57 H57A 109.4 . . ?
C52 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C52 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?

_refine_diff_density_max         0.525
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_Cj1402
_database_code_depnum_ccdc_archive 'CCDC 1983492'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C151 H208 Mg4 N12 O6'
_chemical_formula_weight         2384.52

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

_space_group_crystal_system      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                   17.9190(6)
_cell_length_b                   19.6004(9)
_cell_length_c                   20.9467(7)
_cell_angle_alpha                79.292(3)
_cell_angle_beta                 75.685(3)
_cell_angle_gamma                86.860(3)
_cell_volume                     7004.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13824
_cell_measurement_theta_min      3.4670
_cell_measurement_theta_max      75.7950

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             2588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137379
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_av_R_equivalents  0.1650
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.465
_diffrn_reflns_theta_max         69.997
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26535
_reflns_number_gt                13272
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1749P)²+0.1918P] 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         26535
_refine_ls_number_parameters     1605
_refine_ls_number_restraints     1140
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.3129
_refine_ls_wR_factor_gt          0.2550
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.069
_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 0.48682(8) 0.26191(7) 0.58316(7) 0.0542(4) Uani 1 1 d . U . . .
O1 O 0.44452(16) 0.24386(16) 0.51425(14) 0.0600(8) Uani 1 1 d . U . . .
N1 N 0.5842(2) 0.32038(19) 0.56303(18) 0.0582(9) Uani 1 1 d . U . . .
C1 C 0.4194(2) 0.2572(2) 0.46112(19) 0.0490(9) Uani 1 1 d . U . . .
Mg2 Mg 0.20768(7) 0.25780(7) 0.39927(7) 0.0506(3) Uani 1 1 d . U . . .
O2 O 0.28623(16) 0.28461(16) 0.43616(15) 0.0616(8) Uani 1 1 d . U . . .
N2 N 0.4264(2) 0.31504(19) 0.65453(18) 0.0597(9) Uani 1 1 d . U . . .
C2 C 0.3579(2) 0.2729(2) 0.4309(2) 0.0513(10) Uani 1 1 d . U . . .
Mg3 Mg 0.50584(7) 0.28029(7) 0.23982(6) 0.0488(3) Uani 1 1 d . U . . .
O3 O 0.47993(17) 0.26894(17) 0.33467(15) 0.0639(8) Uani 1 1 d . U . . .
N3 N 0.5117(2) 0.16000(19) 0.62277(17) 0.0563(9) Uani 1 1 d . U . . .
C3 C 0.4327(2) 0.2668(2) 0.3918(2) 0.0510(10) Uani 1 1 d . U . . .
Mg4 Mg 0.19577(7) 0.18337(8) 0.10844(7) 0.0526(4) Uani 1 1 d . U . . .
O4 O 0.23963(16) 0.23913(16) 0.31073(15) 0.0599(7) Uani 1 1 d . U . . .
N4 N 0.5743(2) -0.0432(2) 0.6967(2) 0.0694(11) Uani 1 1 d . U . . .
C4 C 0.6678(3) 0.4062(3) 0.5824(3) 0.0817(15) Uani 1 1 d . U . . .
H4A H 0.708443 0.374268 0.593978 0.123 Uiso 1 1 calc R U . . .
H4B H 0.661421 0.443869 0.608220 0.123 Uiso 1 1 calc R U . . .
H4C H 0.682095 0.425565 0.534466 0.123 Uiso 1 1 calc R U . . .
O5 O 0.43373(14) 0.23979(15) 0.20480(14) 0.0562(7) Uani 1 1 d . U . . .
N5 N 0.15290(18) 0.17391(18) 0.46355(17) 0.0529(8) Uani 1 1 d . U . . .
C5 C 0.5926(3) 0.3670(2) 0.5988(3) 0.0636(12) Uani 1 1 d . U . . .
O6 O 0.27249(16) 0.22101(17) 0.13808(14) 0.0640(8) Uani 1 1 d . U . . .
N6 N 0.10971(18) 0.31692(18) 0.40866(17) 0.0524(8) Uani 1 1 d . U . . .
C6 C 0.5355(3) 0.3838(3) 0.6521(3) 0.0667(13) Uani 1 1 d . U . . .
H6 H 0.551299 0.414890 0.675933 0.080 Uiso 1 1 calc R U . . .
N7 N 0.53026(18) 0.37515(18) 0.18117(17) 0.0527(8) Uani 1 1 d . U . . .
C7 C 0.4588(3) 0.3627(2) 0.6766(2) 0.0640(12) Uani 1 1 d . U . . .
N8 N 0.61740(18) 0.24690(18) 0.21479(17) 0.0529(8) Uani 1 1 d . U . . .
C8 C 0.4113(3) 0.3981(3) 0.7316(3) 0.0768(14) Uani 1 1 d . U . . .
H8A H 0.365141 0.418917 0.718438 0.115 Uiso 1 1 calc R U . . .
H8B H 0.441801 0.434380 0.739290 0.115 Uiso 1 1 calc R U . . .
H8C H 0.395930 0.363811 0.772913 0.115 Uiso 1 1 calc R U . . .
N9 N 0.2310(2) 0.10174(19) 0.05960(17) 0.0583(9) Uani 1 1 d . U . . .
C9 C 0.6462(3) 0.3115(3) 0.5065(3) 0.0669(13) Uani 1 1 d . U . . .
N10 N 0.14826(18) 0.23951(19) 0.03512(17) 0.0549(9) Uani 1 1 d . U . . .
C10 C 0.6403(3) 0.3450(3) 0.4432(3) 0.0725(14) Uani 1 1 d . U . . .
N11 N 0.10456(19) 0.15292(19) 0.19190(18) 0.0567(9) Uani 1 1 d . U . . .
C11 C 0.7016(4) 0.3375(3) 0.3873(3) 0.0912(18) Uani 1 1 d . U . . .
H11 H 0.699029 0.359707 0.343568 0.109 Uiso 1 1 calc R U . . .
N12 N -0.0867(2) 0.0881(2) 0.3487(2) 0.0724(11) Uani 1 1 d . U . . .
C12 C 0.7648(4) 0.2979(4) 0.3970(4) 0.1004(19) Uani 1 1 d . U . . .
H12 H 0.806604 0.293935 0.359760 0.121 Uiso 1 1 calc R U . . .
C13 C 0.7687(3) 0.2645(4) 0.4584(4) 0.0975(19) Uani 1 1 d . U . . .
H13 H 0.812530 0.236364 0.463061 0.117 Uiso 1 1 calc R U . . .
C14 C 0.7101(3) 0.2700(3) 0.5156(3) 0.0815(15) Uani 1 1 d . U . . .
C15 C 0.5711(3) 0.3892(3) 0.4355(3) 0.0770(15) Uani 1 1 d . U . . .
H15A H 0.568991 0.427511 0.460757 0.092 Uiso 1 1 calc R U . . .
H15B H 0.524586 0.360708 0.456703 0.092 Uiso 1 1 calc R U . . .
C16 C 0.5671(4) 0.4206(3) 0.3646(3) 0.0964(19) Uani 1 1 d . U . . .
H16A H 0.612328 0.449746 0.342889 0.145 Uiso 1 1 calc R U . . .
H16B H 0.520249 0.449015 0.365687 0.145 Uiso 1 1 calc R U . . .
H16C H 0.566279 0.383401 0.339350 0.145 Uiso 1 1 calc R U . . .
C17 C 0.7163(4) 0.2324(4) 0.5836(3) 0.0954(17) Uani 1 1 d . U . . .
H17A H 0.754608 0.256419 0.598211 0.115 Uiso 1 1 calc R U . A 1
H17B H 0.665933 0.235726 0.615718 0.115 Uiso 1 1 calc R U . A 1
C18 C 0.7381(6) 0.1602(5) 0.5867(5) 0.112(3) Uani 0.812(13) 1 d . U P B 1
H18A H 0.701818 0.136132 0.570580 0.167 Uiso 0.812(13) 1 calc R U P B 1
H18B H 0.737087 0.138963 0.633155 0.167 Uiso 0.812(13) 1 calc R U P B 1
H18C H 0.790161 0.156321 0.558630 0.167 Uiso 0.812(13) 1 calc R U P B 1
C19 C 0.3448(3) 0.3037(3) 0.6831(2) 0.0649(12) Uani 1 1 d . U . . .
C20 C 0.3183(3) 0.2604(3) 0.7452(3) 0.0675(12) Uani 1 1 d . U . . .
C21 C 0.2404(3) 0.2565(3) 0.7719(3) 0.0843(16) Uani 1 1 d . U . . .
H21 H 0.221965 0.229652 0.815204 0.101 Uiso 1 1 calc R U . . .
C22 C 0.1891(4) 0.2890(4) 0.7396(4) 0.105(2) Uani 1 1 d . U . . .
H22 H 0.135557 0.286155 0.760378 0.126 Uiso 1 1 calc R U . . .
C23 C 0.2145(4) 0.3267(4) 0.6758(4) 0.110(2) Uani 1 1 d . U . . .
H23 H 0.178323 0.348175 0.651837 0.131 Uiso 1 1 calc R U . . .
C24 C 0.2930(3) 0.3333(3) 0.6466(3) 0.0876(17) Uani 1 1 d . U . . .
C25 C 0.3714(3) 0.2191(3) 0.7822(3) 0.0726(13) Uani 1 1 d . U . . .
H25A H 0.361245 0.230787 0.827628 0.087 Uiso 1 1 calc R U . . .
H25B H 0.425123 0.232272 0.758874 0.087 Uiso 1 1 calc R U . . .
C26 C 0.3633(4) 0.1418(3) 0.7885(4) 0.1001(19) Uani 1 1 d . U . . .
H26A H 0.309747 0.128555 0.810030 0.150 Uiso 1 1 calc R U . . .
H26B H 0.397169 0.117340 0.815705 0.150 Uiso 1 1 calc R U . . .
H26C H 0.377634 0.129214 0.743888 0.150 Uiso 1 1 calc R U . . .
C27 C 0.3204(4) 0.3737(3) 0.5722(4) 0.0988(19) Uani 1 1 d . U . . .
H27A H 0.366331 0.350313 0.548210 0.119 Uiso 1 1 calc R U . . .
H27B H 0.278997 0.373438 0.548477 0.119 Uiso 1 1 calc R U . . .
C28 C 0.3387(5) 0.4441(4) 0.5728(4) 0.126(3) Uani 1 1 d . U . . .
H28A H 0.294645 0.465624 0.600310 0.189 Uiso 1 1 calc R U . . .
H28B H 0.350285 0.470455 0.526985 0.189 Uiso 1 1 calc R U . . .
H28C H 0.383616 0.444316 0.591625 0.189 Uiso 1 1 calc R U . . .
C29 C 0.5403(3) 0.1434(3) 0.6777(2) 0.0638(12) Uani 1 1 d . U . . .
H29 H 0.546360 0.179981 0.700017 0.077 Uiso 1 1 calc R U . . .
C30 C 0.5609(3) 0.0783(2) 0.7036(2) 0.0630(12) Uani 1 1 d . U . . .
H30 H 0.580296 0.070878 0.742702 0.076 Uiso 1 1 calc R U . . .
C31 C 0.5538(2) 0.0222(2) 0.6731(2) 0.0569(11) Uani 1 1 d . U . . .
C32 C 0.5224(2) 0.0385(2) 0.6166(2) 0.0588(11) Uani 1 1 d . U . . .
H32 H 0.513950 0.002635 0.594250 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5040(2) 0.1057(2) 0.5939(2) 0.0552(10) Uani 1 1 d . U . . .
H33 H 0.484465 0.114871 0.554872 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5965(4) -0.0587(3) 0.7611(3) 0.101(2) Uani 1 1 d . U . . .
H34A H 0.643969 -0.034039 0.757332 0.151 Uiso 1 1 calc R U . . .
H34B H 0.605064 -0.108786 0.772832 0.151 Uiso 1 1 calc R U . . .
H34C H 0.555216 -0.043559 0.796099 0.151 Uiso 1 1 calc R U . . .
C35 C 0.5649(3) -0.1005(3) 0.6646(3) 0.0791(15) Uani 1 1 d . U . . .
H35A H 0.510029 -0.111191 0.673928 0.119 Uiso 1 1 calc R U . . .
H35B H 0.592617 -0.141406 0.682064 0.119 Uiso 1 1 calc R U . . .
H35C H 0.585598 -0.087716 0.616148 0.119 Uiso 1 1 calc R U . . .
C36 C 0.0438(3) 0.1077(3) 0.5403(3) 0.0799(15) Uani 1 1 d . U . . .
H36A H 0.058405 0.066008 0.520315 0.120 Uiso 1 1 calc R U . . .
H36B H -0.012489 0.112131 0.552423 0.120 Uiso 1 1 calc R U . . .
H36C H 0.063457 0.103876 0.580518 0.120 Uiso 1 1 calc R U . . .
C37 C 0.0776(3) 0.1710(2) 0.4904(2) 0.0594(11) Uani 1 1 d . U . . .
C38 C 0.0262(2) 0.2251(2) 0.4763(2) 0.0602(11) Uani 1 1 d . U . . .
H38 H -0.026658 0.214142 0.494365 0.072 Uiso 1 1 calc R U . . .
C39 C 0.0401(2) 0.2926(2) 0.4401(2) 0.0551(10) Uani 1 1 d . U . . .
C40 C -0.0293(2) 0.3396(3) 0.4382(3) 0.0698(13) Uani 1 1 d . U . . .
H40A H -0.024482 0.380090 0.458122 0.105 Uiso 1 1 calc R U . . .
H40B H -0.076063 0.314123 0.463704 0.105 Uiso 1 1 calc R U . . .
H40C H -0.032472 0.354897 0.391710 0.105 Uiso 1 1 calc R U . . .
C41 C 0.2024(2) 0.1177(3) 0.4801(2) 0.0617(12) Uani 1 1 d . U . . .
C42 C 0.2399(3) 0.1183(3) 0.5323(3) 0.0767(15) Uani 1 1 d . U . . .
C43 C 0.2959(3) 0.0672(4) 0.5406(3) 0.104(2) Uani 1 1 d . U . . .
H43 H 0.323648 0.067711 0.573711 0.124 Uiso 1 1 calc R U . . .
C44 C 0.3114(4) 0.0174(4) 0.5027(4) 0.116(3) Uani 1 1 d . U . . .
H44 H 0.347982 -0.017923 0.511135 0.139 Uiso 1 1 calc R U . . .
C45 C 0.2754(4) 0.0167(3) 0.4521(4) 0.104(2) Uani 1 1 d . U . . .
H45 H 0.288258 -0.018229 0.425095 0.125 Uiso 1 1 calc R U . . .
C46 C 0.2196(3) 0.0672(3) 0.4402(3) 0.0742(14) Uani 1 1 d . U . . .
C47 C 0.2216(3) 0.1711(4) 0.5761(3) 0.0897(17) Uani 1 1 d . U . . .
H47A H 0.165373 0.172783 0.595529 0.108 Uiso 1 1 calc R U . C 1
H47B H 0.238024 0.217552 0.549847 0.108 Uiso 1 1 calc R U . C 1
C48 C 0.2628(6) 0.1523(7) 0.6303(5) 0.122(5) Uani 0.684(14) 1 d . U P D 1
H48A H 0.241346 0.109302 0.659665 0.183 Uiso 0.684(14) 1 calc R U P D 1
H48B H 0.256529 0.189716 0.656437 0.183 Uiso 0.684(14) 1 calc R U P D 1
H48C H 0.317631 0.145288 0.610718 0.183 Uiso 0.684(14) 1 calc R U P D 1
C49 C 0.1818(4) 0.0660(3) 0.3824(3) 0.0879(17) Uani 1 1 d . U . . .
H49A H 0.157697 0.111835 0.370972 0.105 Uiso 1 1 calc R U . . .
H49B H 0.221829 0.057743 0.342559 0.105 Uiso 1 1 calc R U . . .
C50 C 0.1237(4) 0.0127(4) 0.3989(4) 0.112(2) Uani 1 1 d . U . . .
H50A H 0.146791 -0.032626 0.411983 0.168 Uiso 1 1 calc R U . . .
H50B H 0.103248 0.011942 0.359755 0.168 Uiso 1 1 calc R U . . .
H50C H 0.081808 0.022698 0.436086 0.168 Uiso 1 1 calc R U . . .
C51 C 0.1183(2) 0.3890(2) 0.3766(2) 0.0553(10) Uani 1 1 d . U . . .
C52 C 0.1330(2) 0.4374(2) 0.4135(2) 0.0615(11) Uani 1 1 d . U . . .
C53 C 0.1474(3) 0.5050(3) 0.3809(3) 0.0749(14) Uani 1 1 d . U . . .
H53 H 0.156738 0.538722 0.405211 0.090 Uiso 1 1 calc R U . . .
C54 C 0.1485(3) 0.5250(3) 0.3139(3) 0.0732(13) Uani 1 1 d . U . . .
H54 H 0.159516 0.571670 0.292256 0.088 Uiso 1 1 calc R U . . .
C55 C 0.1338(3) 0.4775(3) 0.2790(3) 0.0689(13) Uani 1 1 d . U . . .
H55 H 0.133836 0.491735 0.233059 0.083 Uiso 1 1 calc R U . . .
C56 C 0.1186(2) 0.4079(2) 0.3089(2) 0.0592(11) Uani 1 1 d . U . . .
C57 C 0.1335(3) 0.4147(3) 0.4864(3) 0.0728(13) Uani 1 1 d . U . . .
H57A H 0.088326 0.384773 0.508411 0.087 Uiso 1 1 calc R U . . .
H57B H 0.180162 0.385787 0.488773 0.087 Uiso 1 1 calc R U . . .
C58 C 0.1322(4) 0.4706(3) 0.5257(3) 0.102(2) Uani 1 1 d . U . . .
H58A H 0.177561 0.500021 0.505641 0.153 Uiso 1 1 calc R U . . .
H58B H 0.132858 0.449964 0.571905 0.153 Uiso 1 1 calc R U . . .
H58C H 0.085411 0.498888 0.525480 0.153 Uiso 1 1 calc R U . . .
C59 C 0.1009(3) 0.3569(3) 0.2692(2) 0.0664(12) Uani 1 1 d . U . . .
H59A H 0.045654 0.361431 0.269170 0.080 Uiso 1 1 calc R U . . .
H59B H 0.109393 0.309398 0.292514 0.080 Uiso 1 1 calc R U . . .
C60 C 0.1475(3) 0.3646(3) 0.1973(2) 0.0745(14) Uani 1 1 d . U . . .
H60A H 0.132063 0.407460 0.171220 0.112 Uiso 1 1 calc R U . . .
H60B H 0.138066 0.324758 0.178226 0.112 Uiso 1 1 calc R U . . .
H60C H 0.202391 0.366415 0.195967 0.112 Uiso 1 1 calc R U . . .
C61 C 0.6124(3) 0.4760(3) 0.1288(3) 0.0728(14) Uani 1 1 d . U . . .
H61A H 0.612810 0.479161 0.081486 0.109 Uiso 1 1 calc R U . . .
H61B H 0.661676 0.492381 0.132409 0.109 Uiso 1 1 calc R U . . .
H61C H 0.570417 0.504833 0.149711 0.109 Uiso 1 1 calc R U . . .
C62 C 0.6007(2) 0.4014(2) 0.1640(2) 0.0567(11) Uani 1 1 d . U . . .
C63 C 0.6658(2) 0.3635(2) 0.1751(2) 0.0595(11) Uani 1 1 d . U . . .
H63 H 0.710462 0.390356 0.168670 0.071 Uiso 1 1 calc R U . . .
C64 C 0.6752(2) 0.2920(2) 0.1942(2) 0.0560(11) Uani 1 1 d . U . . .
C65 C 0.7571(2) 0.2656(3) 0.1880(3) 0.0721(14) Uani 1 1 d . U . . .
H65A H 0.765989 0.249979 0.232794 0.108 Uiso 1 1 calc R U . . .
H65B H 0.792875 0.302935 0.163591 0.108 Uiso 1 1 calc R U . . .
H65C H 0.765383 0.226592 0.163679 0.108 Uiso 1 1 calc R U . . .
C66 C 0.4697(2) 0.4108(2) 0.1540(2) 0.0567(11) Uani 1 1 d . U . . .
C67 C 0.4693(3) 0.4098(3) 0.0872(3) 0.0679(13) Uani 1 1 d . U . . .
C68 C 0.4071(4) 0.4393(3) 0.0635(3) 0.0829(16) Uani 1 1 d . U . . .
H68 H 0.406834 0.440653 0.017949 0.099 Uiso 1 1 calc R U . . .
C69 C 0.3468(4) 0.4662(3) 0.1044(4) 0.0939(19) Uani 1 1 d . U . . .
H69 H 0.304275 0.485242 0.087284 0.113 Uiso 1 1 calc R U . . .
C70 C 0.3458(3) 0.4666(3) 0.1696(4) 0.0905(17) Uani 1 1 d . U . . .
H70 H 0.302460 0.485179 0.197564 0.109 Uiso 1 1 calc R U . . .
C71 C 0.4086(3) 0.4397(3) 0.1954(3) 0.0736(14) Uani 1 1 d . U . . .
C72 C 0.5294(3) 0.3729(3) 0.0425(3) 0.0860(17) Uani 1 1 d . U . . .
H72A H 0.573970 0.361900 0.062761 0.103 Uiso 1 1 calc R U . . .
H72B H 0.547448 0.404151 -0.001076 0.103 Uiso 1 1 calc R U . . .
C73 C 0.5002(4) 0.3057(4) 0.0303(3) 0.105(2) Uani 1 1 d . U . . .
H73A H 0.483841 0.273843 0.073076 0.157 Uiso 1 1 calc R U . . .
H73B H 0.541590 0.283953 0.000358 0.157 Uiso 1 1 calc R U . . .
H73C H 0.456411 0.316250 0.009728 0.157 Uiso 1 1 calc R U . . .
C74 C 0.4090(3) 0.4432(4) 0.2667(3) 0.102(2) Uani 1 1 d . U . . .
H74A H 0.450545 0.411896 0.278815 0.122 Uiso 1 1 calc R U . . .
H74B H 0.423181 0.490986 0.267739 0.122 Uiso 1 1 calc R U . . .
C75 C 0.3419(4) 0.4263(5) 0.3163(4) 0.137(3) Uani 1 1 d . U . . .
H75A H 0.297910 0.450103 0.301556 0.205 Uiso 1 1 calc R U . . .
H75B H 0.346229 0.440980 0.357488 0.205 Uiso 1 1 calc R U . . .
H75C H 0.334229 0.376009 0.324862 0.205 Uiso 1 1 calc R U . . .
C76 C 0.6316(2) 0.1746(2) 0.2301(2) 0.0574(11) Uani 1 1 d . U . . .
C77 C 0.6232(2) 0.1325(3) 0.1851(2) 0.0632(12) Uani 1 1 d . U . . .
C78 C 0.6303(3) 0.0614(3) 0.2030(3) 0.0761(14) Uani 1 1 d . U . . .
H78 H 0.624780 0.032259 0.172999 0.091 Uiso 1 1 calc R U . . .
C79 C 0.6455(3) 0.0319(3) 0.2642(3) 0.0792(15) Uani 1 1 d . U . . .
H79 H 0.649769 -0.017161 0.275766 0.095 Uiso 1 1 calc R U . . .
C80 C 0.6543(3) 0.0728(3) 0.3074(3) 0.0740(14) Uani 1 1 d . U . . .
H80 H 0.665500 0.051859 0.348730 0.089 Uiso 1 1 calc R U . . .
C81 C 0.6474(2) 0.1444(2) 0.2928(2) 0.0622(12) Uani 1 1 d . U . . .
C82 C 0.6067(3) 0.1654(3) 0.1187(3) 0.0753(14) Uani 1 1 d . U . . .
H82A H 0.551754 0.179638 0.126975 0.090 Uiso 1 1 calc R U . . .
H82B H 0.637633 0.208180 0.101324 0.090 Uiso 1 1 calc R U . . .
C83 C 0.6225(4) 0.1216(4) 0.0652(4) 0.105(2) Uani 1 1 d . U . . .
H83A H 0.675974 0.104890 0.057959 0.157 Uiso 1 1 calc R U . . .
H83B H 0.614279 0.149475 0.023503 0.157 Uiso 1 1 calc R U . . .
H83C H 0.587652 0.081910 0.079161 0.157 Uiso 1 1 calc R U . . .
C84 C 0.6549(3) 0.1877(3) 0.3428(2) 0.0707(13) Uani 1 1 d . U . . .
H84A H 0.638705 0.235858 0.327644 0.085 Uiso 1 1 calc R U . . .
H84B H 0.709948 0.188893 0.343274 0.085 Uiso 1 1 calc R U . . .
C85 C 0.6088(4) 0.1630(3) 0.4133(3) 0.0940(18) Uani 1 1 d . U . . .
H85A H 0.553919 0.163698 0.413997 0.141 Uiso 1 1 calc R U . . .
H85B H 0.617860 0.193725 0.442566 0.141 Uiso 1 1 calc R U . . .
H85C H 0.624763 0.115564 0.429252 0.141 Uiso 1 1 calc R U . . .
C86 C 0.2864(2) 0.2373(2) 0.2542(2) 0.0494(10) Uani 1 1 d . U . . .
C87 C 0.3609(2) 0.2379(2) 0.2131(2) 0.0468(9) Uani 1 1 d . U . . .
C88 C 0.2983(2) 0.2305(2) 0.1874(2) 0.0515(10) Uani 1 1 d . U . . .
C89 C 0.2260(4) 0.0298(3) -0.0233(3) 0.0843(16) Uani 1 1 d . U . . .
H89A H 0.282044 0.029451 -0.040904 0.126 Uiso 1 1 calc R U . . .
H89B H 0.200709 0.030974 -0.059905 0.126 Uiso 1 1 calc R U . . .
H89C H 0.210703 -0.012169 0.010298 0.126 Uiso 1 1 calc R U . . .
C90 C 0.2024(3) 0.0932(3) 0.0087(2) 0.0636(12) Uani 1 1 d . U . . .
C91 C 0.1539(3) 0.1410(3) -0.0206(2) 0.0622(12) Uani 1 1 d . U . . .
H91 H 0.132252 0.124509 -0.051839 0.075 Uiso 1 1 calc R U . . .
C92 C 0.1323(2) 0.2084(3) -0.0115(2) 0.0563(11) Uani 1 1 d . U . . .
C93 C 0.0896(3) 0.2495(3) -0.0608(2) 0.0699(13) Uani 1 1 d . U . . .
H93A H 0.036101 0.257243 -0.037468 0.105 Uiso 1 1 calc R U . . .
H93B H 0.090428 0.223441 -0.096648 0.105 Uiso 1 1 calc R U . . .
H93C H 0.114691 0.294397 -0.080175 0.105 Uiso 1 1 calc R U . . .
C94 C 0.2865(3) 0.0522(3) 0.0798(2) 0.0649(12) Uani 1 1 d . U . . .
C95 C 0.2635(3) -0.0106(3) 0.1230(3) 0.0754(14) Uani 1 1 d . U . . .
C96 C 0.3197(4) -0.0583(3) 0.1386(3) 0.0931(17) Uani 1 1 d . U . . .
H96 H 0.304418 -0.101139 0.167624 0.112 Uiso 1 1 calc R U . . .
C97 C 0.3946(5) -0.0450(4) 0.1137(4) 0.0987(19) Uani 1 1 d . U . . .
H97 H 0.431713 -0.079048 0.123748 0.118 Uiso 1 1 calc R U . . .
C98 C 0.4184(4) 0.0174(4) 0.0736(4) 0.108(2) Uani 1 1 d . U . . .
H98 H 0.471885 0.026719 0.058056 0.129 Uiso 1 1 calc R U . . .
C99 C 0.3650(3) 0.0678(3) 0.0551(3) 0.0863(16) Uani 1 1 d D U . . .
C100 C 0.1807(4) -0.0289(3) 0.1535(3) 0.0967(18) Uani 1 1 d . U . . .
H10A H 0.171308 -0.076069 0.146691 0.116 Uiso 1 1 calc R U . . .
H10B H 0.147525 0.004183 0.130895 0.116 Uiso 1 1 calc R U . . .
C101 C 0.1591(6) -0.0265(5) 0.2304(4) 0.140(3) Uani 1 1 d . U . . .
H5 H 0.193973 -0.057257 0.252333 0.211 Uiso 1 1 calc R U . . .
H9 H 0.105938 -0.041978 0.250026 0.211 Uiso 1 1 calc R U . . .
H10 H 0.164031 0.021090 0.236969 0.211 Uiso 1 1 calc R U . . .
C102 C 0.3929(4) 0.1381(4) 0.0175(4) 0.122(2) Uani 1 1 d D U . . .
H10C H 0.357221 0.174404 0.034801 0.147 Uiso 1 1 calc R U . E 1
H10D H 0.444487 0.146349 0.023632 0.147 Uiso 1 1 calc R U . E 1
C103 C 0.3969(5) 0.1413(5) -0.0518(5) 0.117(3) Uani 0.786(11) 1 d D U P F 1
H14 H 0.427736 0.102095 -0.067469 0.176 Uiso 0.786(11) 1 calc R U P F 1
H10E H 0.420921 0.184952 -0.077348 0.176 Uiso 0.786(11) 1 calc R U P F 1
H10F H 0.344815 0.139021 -0.058225 0.176 Uiso 0.786(11) 1 calc R U P F 1
C104 C 0.1274(2) 0.3104(2) 0.0352(2) 0.0562(11) Uani 1 1 d . U . . .
C105 C 0.1852(3) 0.3617(3) 0.0114(2) 0.0609(11) Uani 1 1 d . U . . .
C106 C 0.1644(3) 0.4300(3) 0.0104(2) 0.0710(13) Uani 1 1 d . U . . .
H106 H 0.203286 0.464298 -0.005561 0.085 Uiso 1 1 calc R U . . .
C107 C 0.0902(3) 0.4504(3) 0.0315(3) 0.0725(13) Uani 1 1 d . U . . .
H107 H 0.077170 0.498302 0.028521 0.087 Uiso 1 1 calc R U . . .
C108 C 0.0337(3) 0.4007(3) 0.0573(2) 0.0729(14) Uani 1 1 d . U . . .
H108 H -0.018164 0.414840 0.072908 0.087 Uiso 1 1 calc R U . . .
C109 C 0.0511(2) 0.3306(3) 0.0609(2) 0.0601(11) Uani 1 1 d . U . . .
C110 C -0.0119(3) 0.2786(3) 0.0941(2) 0.0712(13) Uani 1 1 d . U . . .
H11C H 0.007969 0.231438 0.088100 0.085 Uiso 1 1 calc R U . . .
H11D H -0.055183 0.288726 0.072042 0.085 Uiso 1 1 calc R U . . .
C111 C -0.0416(3) 0.2801(3) 0.1695(3) 0.0773(14) Uani 1 1 d . U . . .
H1 H 0.001374 0.271371 0.191206 0.116 Uiso 1 1 calc R U . . .
H2 H -0.080569 0.244066 0.189589 0.116 Uiso 1 1 calc R U . . .
H3 H -0.064547 0.325674 0.175483 0.116 Uiso 1 1 calc R U . . .
C112 C 0.2687(3) 0.3422(3) -0.0123(2) 0.0716(13) Uani 1 1 d . U . . .
H11A H 0.301174 0.380464 -0.009876 0.086 Uiso 1 1 calc R U . . .
H11B H 0.280625 0.300436 0.018336 0.086 Uiso 1 1 calc R U . . .
C113 C 0.2895(3) 0.3276(3) -0.0826(3) 0.0862(16) Uani 1 1 d . U . . .
H4 H 0.264115 0.285032 -0.083836 0.129 Uiso 1 1 calc R U . . .
H11E H 0.345411 0.321889 -0.097179 0.129 Uiso 1 1 calc R U . . .
H11F H 0.272357 0.366553 -0.112513 0.129 Uiso 1 1 calc R U . . .
C114 C 0.0954(2) 0.1693(2) 0.2531(2) 0.0576(11) Uani 1 1 d . U . . .
H114 H 0.134527 0.195568 0.260295 0.069 Uiso 1 1 calc R U . . .
C115 C 0.0335(2) 0.1505(2) 0.3052(2) 0.0601(11) Uani 1 1 d . U . . .
H115 H 0.029792 0.164860 0.346742 0.072 Uiso 1 1 calc R U . . .
C116 C -0.0251(2) 0.1097(3) 0.2976(2) 0.0611(11) Uani 1 1 d . U . . .
C117 C -0.0154(3) 0.0925(3) 0.2343(2) 0.0672(13) Uani 1 1 d . U . . .
H117 H -0.052999 0.065101 0.226110 0.081 Uiso 1 1 calc R U . . .
C118 C 0.0476(3) 0.1146(3) 0.1839(2) 0.0657(12) Uani 1 1 d . U . . .
H118 H 0.051812 0.102590 0.141292 0.079 Uiso 1 1 calc R U . . .
C119 C -0.0960(3) 0.1057(4) 0.4138(3) 0.0876(17) Uani 1 1 d . U . . .
H11G H -0.056026 0.082310 0.434680 0.131 Uiso 1 1 calc R U . . .
H11H H -0.146898 0.090884 0.441816 0.131 Uiso 1 1 calc R U . . .
H11I H -0.091604 0.156114 0.409380 0.131 Uiso 1 1 calc R U . . .
C120 C -0.1462(3) 0.0468(4) 0.3384(3) 0.0960(19) Uani 1 1 d . U . . .
H12A H -0.171894 0.074367 0.305895 0.144 Uiso 1 1 calc R U . . .
H12B H -0.183942 0.032796 0.381011 0.144 Uiso 1 1 calc R U . . .
H12C H -0.122750 0.005295 0.321383 0.144 Uiso 1 1 calc R U . . .
C121 C -0.0114(5) 0.2453(5) 0.7420(6) 0.153(3) Uani 1 1 d . U . . .
H12N H 0.035281 0.220849 0.720666 0.184 Uiso 1 1 calc R U . . .
H12O H -0.010209 0.244893 0.789125 0.184 Uiso 1 1 calc R U . . .
C122 C -0.0804(5) 0.2098(5) 0.7400(5) 0.143(3) Uani 1 1 d . U . . .
H12J H -0.125871 0.228952 0.769008 0.171 Uiso 1 1 calc R U . . .
H12K H -0.076046 0.159901 0.758655 0.171 Uiso 1 1 calc R U . . .
C123 C -0.0929(7) 0.2169(5) 0.6709(5) 0.165(4) Uani 1 1 d . U . . .
H12T H -0.142149 0.194694 0.673345 0.198 Uiso 1 1 calc R U . . .
H12U H -0.050903 0.192537 0.643129 0.198 Uiso 1 1 calc R U . . .
C124 C -0.0951(6) 0.2920(5) 0.6384(4) 0.135(3) Uani 1 1 d . U . . .
H12L H -0.102524 0.295137 0.592667 0.162 Uiso 1 1 calc R U . . .
H12M H -0.139260 0.315717 0.664510 0.162 Uiso 1 1 calc R U . . .
C125 C -0.0269(6) 0.3254(6) 0.6351(6) 0.160(3) Uani 1 1 d . U . . .
H12P H -0.029782 0.374476 0.613351 0.192 Uiso 1 1 calc R U . . .
H12Q H 0.016830 0.303019 0.607048 0.192 Uiso 1 1 calc R U . . .
C126 C -0.0122(5) 0.3225(5) 0.7039(6) 0.146(3) Uani 1 1 d . U . . .
H12R H -0.052927 0.349200 0.730391 0.176 Uiso 1 1 calc R U . . .
H12S H 0.037898 0.344292 0.699086 0.176 Uiso 1 1 calc R U . . .
C127 C 0.4534(4) 0.6941(4) 0.1581(4) 0.110(2) Uani 1 1 d . U . . .
H12D H 0.477601 0.669160 0.193505 0.131 Uiso 1 1 calc R U . . .
H12E H 0.493696 0.701975 0.115644 0.131 Uiso 1 1 calc R U . . .
C128 C 0.3926(6) 0.6494(4) 0.1506(4) 0.141(3) Uani 1 1 d . U . . .
H12F H 0.378901 0.667248 0.107529 0.170 Uiso 1 1 calc R U . . .
H12G H 0.413446 0.601688 0.149220 0.170 Uiso 1 1 calc R U . . .
C129 C 0.3222(6) 0.6468(5) 0.2058(5) 0.156(4) Uani 1 1 d . U . . .
H12H H 0.331807 0.616171 0.246264 0.187 Uiso 1 1 calc R U . . .
H12I H 0.279812 0.626537 0.193036 0.187 Uiso 1 1 calc R U . . .
C130 C 0.2974(5) 0.7183(6) 0.2224(5) 0.152(3) Uani 1 1 d . U . . .
H13G H 0.276434 0.745775 0.185989 0.182 Uiso 1 1 calc R U . . .
H13H H 0.256198 0.713291 0.264254 0.182 Uiso 1 1 calc R U . . .
C131 C 0.3625(6) 0.7549(4) 0.2305(4) 0.127(3) Uani 1 1 d . U . . .
H13E H 0.345163 0.801804 0.239310 0.152 Uiso 1 1 calc R U . . .
H13F H 0.379528 0.729641 0.270054 0.152 Uiso 1 1 calc R U . . .
C132 C 0.4249(5) 0.7613(5) 0.1750(5) 0.125(3) Uani 1 1 d . U . . .
H13C H 0.467043 0.785691 0.184179 0.150 Uiso 1 1 calc R U . . .
H13D H 0.409347 0.789980 0.136144 0.150 Uiso 1 1 calc R U . . .
C133 C 0.2519(6) 0.6908(6) 0.0024(6) 0.166(4) Uani 1 1 d . U . . .
H13O H 0.291361 0.693442 0.027666 0.200 Uiso 1 1 calc R U . . .
H13P H 0.278451 0.696954 -0.045658 0.200 Uiso 1 1 calc R U . . .
C134 C 0.2177(6) 0.6217(5) 0.0231(6) 0.165(4) Uani 1 1 d . U . . .
H13K H 0.195254 0.612647 -0.013218 0.198 Uiso 1 1 calc R U . . .
H13L H 0.259708 0.587405 0.026697 0.198 Uiso 1 1 calc R U . . .
C135 C 0.1599(8) 0.6089(7) 0.0839(6) 0.186(4) Uani 1 1 d . U . . .
H13S H 0.133111 0.565307 0.086154 0.223 Uiso 1 1 calc R U . . .
H13T H 0.184557 0.602411 0.122010 0.223 Uiso 1 1 calc R U . . .
C136 C 0.1053(5) 0.6637(5) 0.0898(5) 0.152(3) Uani 1 1 d . U . . .
H13I H 0.075296 0.657308 0.137003 0.182 Uiso 1 1 calc R U . . .
H13J H 0.068952 0.658627 0.062246 0.182 Uiso 1 1 calc R U . . .
C137 C 0.1348(6) 0.7375(5) 0.0701(5) 0.151(3) Uani 1 1 d . U . . .
H13M H 0.092717 0.769319 0.059985 0.181 Uiso 1 1 calc R U . . .
H13N H 0.150475 0.750723 0.108204 0.181 Uiso 1 1 calc R U . . .
C138 C 0.1997(7) 0.7454(6) 0.0122(7) 0.187(4) Uani 1 1 d . U . . .
H13Q H 0.178779 0.757283 -0.028069 0.224 Uiso 1 1 calc R U . . .
H13R H 0.229188 0.786091 0.013698 0.224 Uiso 1 1 calc R U . . .
C139 C 0.9100(4) 0.5449(4) 0.1570(3) 0.0952(18) Uani 1 1 d . U . . .
H13A H 0.892521 0.592204 0.164466 0.114 Uiso 1 1 calc R U . . .
H13B H 0.938734 0.548232 0.109690 0.114 Uiso 1 1 calc R U . . .
C140 C 0.9629(3) 0.5168(4) 0.2020(3) 0.0935(18) Uani 1 1 d . U . . .
H14C H 0.986492 0.472859 0.189397 0.112 Uiso 1 1 calc R U . . .
H14D H 1.004872 0.550338 0.194415 0.112 Uiso 1 1 calc R U . . .
C141 C 0.9231(3) 0.5037(3) 0.2744(3) 0.0876(16) Uani 1 1 d . U . . .
H14E H 0.906311 0.548503 0.289047 0.105 Uiso 1 1 calc R U . . .
H14F H 0.959514 0.481187 0.300728 0.105 Uiso 1 1 calc R U . . .
C142 C 0.8543(4) 0.4580(4) 0.2876(3) 0.101(2) Uani 1 1 d . U . . .
H14I H 0.871856 0.411060 0.278861 0.122 Uiso 1 1 calc R U . . .
H14J H 0.826310 0.453509 0.335222 0.122 Uiso 1 1 calc R U . . .
C143 C 0.8010(3) 0.4872(4) 0.2440(3) 0.101(2) Uani 1 1 d . U . . .
H14G H 0.778969 0.531693 0.256493 0.121 Uiso 1 1 calc R U . . .
H14H H 0.757893 0.454666 0.252130 0.121 Uiso 1 1 calc R U . . .
C144 C 0.8412(3) 0.4994(4) 0.1702(3) 0.0880(17) Uani 1 1 d . U . . .
H14A H 0.857766 0.454404 0.156079 0.106 Uiso 1 1 calc R U . . .
H14B H 0.804936 0.521887 0.143692 0.106 Uiso 1 1 calc R U . . .
C145 C -0.0811(5) 0.0466(4) 0.0971(3) 0.154(3) Uani 1 1 d D U . G 1
C146 C -0.0232(4) 0.0003(4) 0.0888(3) 0.122(2) Uani 1 1 d D U . G 1
H146 H 0.021658 0.012569 0.054054 0.147 Uiso 1 1 calc R U . G 1
C147 C -0.0262(4) -0.0691(4) 0.1315(4) 0.151(3) Uani 1 1 d D U . G 1
H147 H 0.014956 -0.101782 0.125809 0.182 Uiso 1 1 calc R U . G 1
C148 C -0.0959(5) -0.0829(4) 0.1819(3) 0.134(3) Uani 1 1 d D U . G 1
H148 H -0.103166 -0.126387 0.211394 0.161 Uiso 1 1 calc R U . G 1
C149 C -0.1552(4) -0.0304(5) 0.1877(4) 0.139(3) Uani 1 1 d D U . G 1
H149 H -0.200871 -0.041627 0.221882 0.167 Uiso 1 1 calc R U . G 1
C150 C -0.1524(4) 0.0335(4) 0.1493(4) 0.155(3) Uani 1 1 d D U . G 1
H150 H -0.192980 0.066735 0.155609 0.186 Uiso 1 1 calc R U . G 1
C151 C -0.0831(7) 0.1139(4) 0.0581(5) 0.217(5) Uani 1 1 d D U . G 1
H7 H -0.034630 0.137632 0.052665 0.325 Uiso 1 1 calc R U . G 1
H8 H -0.126085 0.140660 0.080786 0.325 Uiso 1 1 calc R U . G 1
H15C H -0.090115 0.109841 0.014032 0.325 Uiso 1 1 calc R U . G 1
C3' C 0.4465(18) 0.1964(14) 0.0049(19) 0.122(6) Uiso 0.214(11) 1 d D U P F 2
H3'1 H 0.417060 0.239085 0.012264 0.184 Uiso 0.214(11) 1 calc R U P F 2
H3'2 H 0.477305 0.202471 -0.041454 0.184 Uiso 0.214(11) 1 calc R U P F 2
H3'3 H 0.480718 0.186481 0.035528 0.184 Uiso 0.214(11) 1 calc R U P F 2
C18' C 0.786(2) 0.198(2) 0.5880(18) 0.098(6) Uiso 0.188(13) 1 d . U P B 2
H18D H 0.828207 0.231775 0.574036 0.148 Uiso 0.188(13) 1 calc R U P B 2
H18E H 0.796644 0.163199 0.558774 0.148 Uiso 0.188(13) 1 calc R U P B 2
H18F H 0.782983 0.175042 0.634387 0.148 Uiso 0.188(13) 1 calc R U P B 2
C48' C 0.1878(10) 0.1518(9) 0.6514(8) 0.074(6) Uiso 0.316(14) 1 d . . P D 2
H48D H 0.144727 0.119910 0.659876 0.112 Uiso 0.316(14) 1 calc R U P D 2
H48E H 0.169280 0.193859 0.669650 0.112 Uiso 0.316(14) 1 calc R U P D 2
H48F H 0.227540 0.129162 0.673028 0.112 Uiso 0.316(14) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.882(3) . ?
Mg1 N2 2.036(4) . ?
Mg1 N1 2.053(4) . ?
Mg1 N3 2.085(4) . ?
O1 C1 1.279(4) . ?
N1 C5 1.321(6) . ?
N1 C9 1.438(6) . ?
C1 C3 1.391(6) . ?
C1 C2 1.396(5) . ?
Mg2 O4 1.899(3) . ?
Mg2 O2 1.904(3) . ?
Mg2 N6 2.038(4) . ?
Mg2 N5 2.045(4) . ?
O2 C2 1.273(5) . ?
N2 C7 1.335(6) . ?
N2 C19 1.448(6) . ?
C2 C3 1.399(6) . ?
Mg3 O3 1.898(3) . ?
Mg3 O5 1.907(3) . ?
Mg3 N7 2.033(4) . ?
Mg3 N8 2.041(4) . ?
O3 C3 1.278(5) . ?
N3 C33 1.346(5) . ?
N3 C29 1.352(5) . ?
Mg4 O6 1.877(3) . ?
Mg4 N9 2.045(4) . ?
Mg4 N10 2.052(3) . ?
Mg4 N11 2.095(4) . ?
O4 C86 1.276(5) . ?
N4 C31 1.351(6) . ?
N4 C35 1.450(6) . ?
N4 C34 1.474(7) . ?
C4 C5 1.519(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C87 1.274(4) . ?
N5 C37 1.327(5) . ?
N5 C41 1.422(6) . ?
C5 C6 1.392(7) . ?
O6 C88 1.276(5) . ?
N6 C39 1.326(5) . ?
N6 C51 1.447(5) . ?
C6 C7 1.398(7) . ?
C6 H6 0.9500 . ?
N7 C62 1.328(5) . ?
N7 C66 1.437(5) . ?
C7 C8 1.510(7) . ?
N8 C64 1.334(5) . ?
N8 C76 1.417(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N9 C90 1.330(5) . ?
N9 C94 1.436(6) . ?
C9 C10 1.391(7) . ?
C9 C14 1.400(7) . ?
N10 C92 1.335(5) . ?
N10 C104 1.419(6) . ?
C10 C11 1.418(8) . ?
C10 C15 1.498(8) . ?
N11 C114 1.347(5) . ?
N11 C118 1.359(5) . ?
C11 C12 1.373(9) . ?
C11 H11 0.9500 . ?
N12 C116 1.358(6) . ?
N12 C119 1.437(7) . ?
N12 C120 1.453(6) . ?
C12 C13 1.345(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(9) . ?
C13 H13 0.9500 . ?
C14 C17 1.504(8) . ?
C15 C16 1.516(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18' 1.41(4) . ?
C17 C18 1.442(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.382(7) . ?
C19 C20 1.402(7) . ?
C20 C21 1.371(7) . ?
C20 C25 1.487(7) . ?
C21 C22 1.339(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(8) . ?
C23 H23 0.9500 . ?
C24 C27 1.582(9) . ?
C25 C26 1.509(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.441(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.360(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.410(6) . ?
C32 C33 1.368(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.512(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.405(6) . ?
C38 C39 1.399(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.510(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.388(7) . ?
C41 C42 1.418(7) . ?
C42 C43 1.398(8) . ?
C42 C47 1.480(9) . ?
C43 C44 1.345(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(8) . ?
C45 H45 0.9500 . ?
C46 C49 1.531(8) . ?
C47 C48 1.483(10) . ?
C47 C48' 1.526(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.449(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.395(6) . ?
C51 C52 1.401(6) . ?
C52 C53 1.380(7) . ?
C52 C57 1.512(7) . ?
C53 C54 1.382(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.359(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.402(7) . ?
C55 H55 0.9500 . ?
C56 C59 1.505(6) . ?
C57 C58 1.484(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.515(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.511(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.392(6) . ?
C63 C64 1.397(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.511(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C71 1.384(7) . ?
C66 C67 1.405(6) . ?
C67 C68 1.386(7) . ?
C67 C72 1.493(8) . ?
C68 C69 1.351(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.363(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.403(7) . ?
C70 H70 0.9500 . ?
C71 C74 1.509(8) . ?
C72 C73 1.529(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.391(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.402(6) . ?
C76 C81 1.425(6) . ?
C77 C78 1.381(7) . ?
C77 C82 1.512(7) . ?
C78 C79 1.389(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.359(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.384(7) . ?
C80 H80 0.9500 . ?
C81 C84 1.500(7) . ?
C82 C83 1.499(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.508(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C88 1.393(6) . ?
C86 C87 1.398(6) . ?
C87 C88 1.385(5) . ?
C89 C90 1.512(7) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.403(6) . ?
C91 C92 1.390(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.523(6) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.401(7) . ?
C94 C99 1.403(7) . ?
C95 C96 1.393(8) . ?
C95 C100 1.498(8) . ?
C96 C97 1.335(9) . ?
C96 H96 0.9500 . ?
C97 C98 1.370(10) . ?
C97 H97 0.9500 . ?
C98 C99 1.407(8) . ?
C98 H98 0.9500 . ?
C99 C102 1.499(7) . ?
C100 C101 1.571(10) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H5 0.9800 . ?
C101 H9 0.9800 . ?
C101 H10 0.9800 . ?
C102 C103 1.424(8) . ?
C102 C3' 1.478(10) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H14 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 C109 1.405(6) . ?
C104 C105 1.414(6) . ?
C105 C106 1.367(7) . ?
C105 C112 1.508(7) . ?
C106 C107 1.357(7) . ?
C106 H106 0.9500 . ?
C107 C108 1.381(7) . ?
C107 H107 0.9500 . ?
C108 C109 1.383(7) . ?
C108 H108 0.9500 . ?
C109 C110 1.508(7) . ?
C110 C111 1.542(7) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 H1 0.9800 . ?
C111 H2 0.9800 . ?
C111 H3 0.9800 . ?
C112 C113 1.503(7) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 H4 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 C115 1.361(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.410(6) . ?
C115 H115 0.9500 . ?
C116 C117 1.395(7) . ?
C117 C118 1.368(6) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C122 1.464(10) . ?
C121 C126 1.576(12) . ?
C121 H12N 0.9900 . ?
C121 H12O 0.9900 . ?
C122 C123 1.501(12) . ?
C122 H12J 0.9900 . ?
C122 H12K 0.9900 . ?
C123 C124 1.506(12) . ?
C123 H12T 0.9900 . ?
C123 H12U 0.9900 . ?
C124 C125 1.398(12) . ?
C124 H12L 0.9900 . ?
C124 H12M 0.9900 . ?
C125 C126 1.519(13) . ?
C125 H12P 0.9900 . ?
C125 H12Q 0.9900 . ?
C126 H12R 0.9900 . ?
C126 H12S 0.9900 . ?
C127 C132 1.459(11) . ?
C127 C128 1.490(11) . ?
C127 H12D 0.9900 . ?
C127 H12E 0.9900 . ?
C128 C129 1.482(11) . ?
C128 H12F 0.9900 . ?
C128 H12G 0.9900 . ?
C129 C130 1.521(13) . ?
C129 H12H 0.9900 . ?
C129 H12I 0.9900 . ?
C130 C131 1.462(12) . ?
C130 H13G 0.9900 . ?
C130 H13H 0.9900 . ?
C131 C132 1.392(11) . ?
C131 H13E 0.9900 . ?
C131 H13F 0.9900 . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C138 1.392(14) . ?
C133 C134 1.463(13) . ?
C133 H13O 0.9900 . ?
C133 H13P 0.9900 . ?
C134 C135 1.419(13) . ?
C134 H13K 0.9900 . ?
C134 H13L 0.9900 . ?
C135 C136 1.415(13) . ?
C135 H13S 0.9900 . ?
C135 H13T 0.9900 . ?
C136 C137 1.516(13) . ?
C136 H13I 0.9900 . ?
C136 H13J 0.9900 . ?
C137 C138 1.449(13) . ?
C137 H13M 0.9900 . ?
C137 H13N 0.9900 . ?
C138 H13Q 0.9900 . ?
C138 H13R 0.9900 . ?
C139 C144 1.500(8) . ?
C139 C140 1.508(8) . ?
C139 H13A 0.9900 . ?
C139 H13B 0.9900 . ?
C140 C141 1.489(8) . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C141 C142 1.504(8) . ?
C141 H14E 0.9900 . ?
C141 H14F 0.9900 . ?
C142 C143 1.501(9) . ?
C142 H14I 0.9900 . ?
C142 H14J 0.9900 . ?
C143 C144 1.516(8) . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C144 H14A 0.9900 . ?
C144 H14B 0.9900 . ?
C145 C146 1.340(7) . ?
C145 C151 1.420(7) . ?
C145 C150 1.461(7) . ?
C146 C147 1.478(7) . ?
C146 H146 0.9500 . ?
C147 C148 1.423(7) . ?
C147 H147 0.9500 . ?
C148 C149 1.437(7) . ?
C148 H148 0.9500 . ?
C149 C150 1.353(9) . ?
C149 H149 0.9500 . ?
C150 H150 0.9500 . ?
C151 H7 0.9800 . ?
C151 H8 0.9800 . ?
C151 H15C 0.9800 . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N2 121.43(15) . . ?
O1 Mg1 N1 121.61(15) . . ?
N2 Mg1 N1 94.13(16) . . ?
O1 Mg1 N3 98.62(14) . . ?
N2 Mg1 N3 112.58(16) . . ?
N1 Mg1 N3 108.79(15) . . ?
C1 O1 Mg1 157.5(3) . . ?
C5 N1 C9 117.9(4) . . ?
C5 N1 Mg1 123.3(3) . . ?
C9 N1 Mg1 118.9(3) . . ?
O1 C1 C3 150.3(4) . . ?
O1 C1 C2 149.4(4) . . ?
C3 C1 C2 60.3(3) . . ?
O4 Mg2 O2 116.28(14) . . ?
O4 Mg2 N6 109.66(14) . . ?
O2 Mg2 N6 116.85(15) . . ?
O4 Mg2 N5 110.72(15) . . ?
O2 Mg2 N5 107.71(14) . . ?
N6 Mg2 N5 93.08(14) . . ?
C2 O2 Mg2 137.4(3) . . ?
C7 N2 C19 116.4(4) . . ?
C7 N2 Mg1 122.3(3) . . ?
C19 N2 Mg1 121.2(3) . . ?
O2 C2 C1 149.5(4) . . ?
O2 C2 C3 150.8(4) . . ?
C1 C2 C3 59.7(3) . . ?
O3 Mg3 O5 113.76(14) . . ?
O3 Mg3 N7 121.51(16) . . ?
O5 Mg3 N7 105.72(13) . . ?
O3 Mg3 N8 105.10(14) . . ?
O5 Mg3 N8 116.70(15) . . ?
N7 Mg3 N8 92.84(14) . . ?
C3 O3 Mg3 153.6(3) . . ?
C33 N3 C29 114.5(4) . . ?
C33 N3 Mg1 122.7(3) . . ?
C29 N3 Mg1 122.8(3) . . ?
O3 C3 C1 149.3(4) . . ?
O3 C3 C2 150.7(4) . . ?
C1 C3 C2 60.0(3) . . ?
O6 Mg4 N9 114.96(15) . . ?
O6 Mg4 N10 121.28(15) . . ?
N9 Mg4 N10 95.33(15) . . ?
O6 Mg4 N11 107.74(14) . . ?
N9 Mg4 N11 109.95(16) . . ?
N10 Mg4 N11 106.77(14) . . ?
C86 O4 Mg2 156.0(3) . . ?
C31 N4 C35 121.0(4) . . ?
C31 N4 C34 119.9(4) . . ?
C35 N4 C34 118.5(4) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C87 O5 Mg3 138.1(3) . . ?
C37 N5 C41 121.0(4) . . ?
C37 N5 Mg2 124.3(3) . . ?
C41 N5 Mg2 114.7(3) . . ?
N1 C5 C6 123.7(4) . . ?
N1 C5 C4 120.1(5) . . ?
C6 C5 C4 116.2(4) . . ?
C88 O6 Mg4 147.9(3) . . ?
C39 N6 C51 119.5(3) . . ?
C39 N6 Mg2 124.0(3) . . ?
C51 N6 Mg2 116.5(2) . . ?
C5 C6 C7 131.1(4) . . ?
C5 C6 H6 114.4 . . ?
C7 C6 H6 114.4 . . ?
C62 N7 C66 120.6(3) . . ?
C62 N7 Mg3 121.9(3) . . ?
C66 N7 Mg3 117.4(2) . . ?
N2 C7 C6 124.6(5) . . ?
N2 C7 C8 119.5(4) . . ?
C6 C7 C8 115.9(4) . . ?
C64 N8 C76 121.1(3) . . ?
C64 N8 Mg3 120.9(3) . . ?
C76 N8 Mg3 117.3(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C90 N9 C94 118.7(4) . . ?
C90 N9 Mg4 120.6(3) . . ?
C94 N9 Mg4 120.8(3) . . ?
C10 C9 C14 121.5(5) . . ?
C10 C9 N1 118.2(5) . . ?
C14 C9 N1 120.4(4) . . ?
C92 N10 C104 118.8(3) . . ?
C92 N10 Mg4 120.0(3) . . ?
C104 N10 Mg4 121.1(3) . . ?
C9 C10 C11 118.6(5) . . ?
C9 C10 C15 120.0(5) . . ?
C11 C10 C15 121.4(5) . . ?
C114 N11 C118 116.0(4) . . ?
C114 N11 Mg4 126.2(3) . . ?
C118 N11 Mg4 117.8(3) . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C116 N12 C119 121.8(4) . . ?
C116 N12 C120 120.3(4) . . ?
C119 N12 C120 117.9(4) . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 122.1(6) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C9 C14 C13 117.2(6) . . ?
C9 C14 C17 121.9(5) . . ?
C13 C14 C17 120.9(6) . . ?
C10 C15 C16 116.6(5) . . ?
C10 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
C10 C15 H15B 108.1 . . ?
C16 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18' C17 C14 117.2(16) . . ?
C18 C17 C14 114.8(6) . . ?
C18 C17 H17A 108.6 . . ?
C14 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C14 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.9(5) . . ?
C24 C19 N2 119.0(5) . . ?
C20 C19 N2 121.0(4) . . ?
C21 C20 C19 117.9(5) . . ?
C21 C20 C25 119.6(5) . . ?
C19 C20 C25 122.5(4) . . ?
C22 C21 C20 122.8(6) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 119.5(6) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.1(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.1(6) . . ?
C19 C24 C27 121.9(5) . . ?
C23 C24 C27 119.0(5) . . ?
C20 C25 C26 113.2(5) . . ?
C20 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C20 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C24 109.5(6) . . ?
C28 C27 H27A 109.8 . . ?
C24 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
C24 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 125.0(4) . . ?
N3 C29 H29 117.5 . . ?
C30 C29 H29 117.5 . . ?
C29 C30 C31 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
N4 C31 C30 122.3(4) . . ?
N4 C31 C32 122.4(4) . . ?
C30 C31 C32 115.3(4) . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
N3 C33 C32 124.7(4) . . ?
N3 C33 H33 117.6 . . ?
C32 C33 H33 117.6 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C38 123.3(4) . . ?
N5 C37 C36 119.8(4) . . ?
C38 C37 C36 116.8(4) . . ?
C39 C38 C37 130.6(4) . . ?
C39 C38 H38 114.7 . . ?
C37 C38 H38 114.7 . . ?
N6 C39 C38 123.9(4) . . ?
N6 C39 C40 119.4(4) . . ?
C38 C39 C40 116.8(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 121.0(5) . . ?
C46 C41 N5 119.0(4) . . ?
C42 C41 N5 119.6(5) . . ?
C43 C42 C41 117.5(6) . . ?
C43 C42 C47 120.6(6) . . ?
C41 C42 C47 121.9(5) . . ?
C44 C43 C42 121.5(7) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 121.3(6) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C46 120.2(7) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 118.6(6) . . ?
C41 C46 C49 122.4(5) . . ?
C45 C46 C49 119.0(6) . . ?
C42 C47 C48 108.6(7) . . ?
C42 C47 C48' 122.1(8) . . ?
C42 C47 H47A 110.0 . . ?
C48 C47 H47A 110.0 . . ?
C42 C47 H47B 110.0 . . ?
C48 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C46 112.3(5) . . ?
C50 C49 H49A 109.2 . . ?
C46 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
C46 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 121.7(4) . . ?
C56 C51 N6 119.9(4) . . ?
C52 C51 N6 118.2(4) . . ?
C53 C52 C51 117.9(4) . . ?
C53 C52 C57 122.0(4) . . ?
C51 C52 C57 120.1(4) . . ?
C52 C53 C54 121.6(5) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C55 C54 C53 119.6(5) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 121.7(5) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C51 C56 C55 117.5(4) . . ?
C51 C56 C59 122.2(4) . . ?
C55 C56 C59 120.4(4) . . ?
C58 C57 C52 116.7(5) . . ?
C58 C57 H57A 108.1 . . ?
C52 C57 H57A 108.1 . . ?
C58 C57 H57B 108.1 . . ?
C52 C57 H57B 108.1 . . ?
H57A C57 H57B 107.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 C60 115.8(4) . . ?
C56 C59 H59A 108.3 . . ?
C60 C59 H59A 108.3 . . ?
C56 C59 H59B 108.3 . . ?
C60 C59 H59B 108.3 . . ?
H59A C59 H59B 107.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N7 C62 C63 123.8(4) . . ?
N7 C62 C61 119.0(4) . . ?
C63 C62 C61 117.2(4) . . ?
C62 C63 C64 129.7(4) . . ?
C62 C63 H63 115.1 . . ?
C64 C63 H63 115.1 . . ?
N8 C64 C63 124.1(4) . . ?
N8 C64 C65 119.4(4) . . ?
C63 C64 C65 116.5(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C71 C66 C67 120.5(4) . . ?
C71 C66 N7 119.8(4) . . ?
C67 C66 N7 119.3(4) . . ?
C68 C67 C66 118.6(5) . . ?
C68 C67 C72 118.3(5) . . ?
C66 C67 C72 122.8(4) . . ?
C69 C68 C67 120.7(5) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 121.4(5) . . ?
C68 C69 H69 119.3 . . ?
C70 C69 H69 119.3 . . ?
C69 C70 C71 120.1(6) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C66 C71 C70 118.6(5) . . ?
C66 C71 C74 121.3(4) . . ?
C70 C71 C74 120.1(5) . . ?
C67 C72 C73 112.8(5) . . ?
C67 C72 H72A 109.0 . . ?
C73 C72 H72A 109.0 . . ?
C67 C72 H72B 109.0 . . ?
C73 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C71 118.3(6) . . ?
C75 C74 H74A 107.7 . . ?
C71 C74 H74A 107.7 . . ?
C75 C74 H74B 107.7 . . ?
C71 C74 H74B 107.7 . . ?
H74A C74 H74B 107.1 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 N8 118.8(4) . . ?
C77 C76 C81 120.4(4) . . ?
N8 C76 C81 120.6(4) . . ?
C78 C77 C76 118.6(5) . . ?
C78 C77 C82 121.7(5) . . ?
C76 C77 C82 119.8(4) . . ?
C77 C78 C79 121.1(5) . . ?
C77 C78 H78 119.5 . . ?
C79 C78 H78 119.5 . . ?
C80 C79 C78 120.2(5) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C79 C80 C81 121.6(5) . . ?
C79 C80 H80 119.2 . . ?
C81 C80 H80 119.2 . . ?
C80 C81 C76 118.1(5) . . ?
C80 C81 C84 120.1(4) . . ?
C76 C81 C84 121.8(4) . . ?
C83 C82 C77 116.7(5) . . ?
C83 C82 H82A 108.1 . . ?
C77 C82 H82A 108.1 . . ?
C83 C82 H82B 108.1 . . ?
C77 C82 H82B 108.1 . . ?
H82A C82 H82B 107.3 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 C85 115.0(5) . . ?
C81 C84 H84A 108.5 . . ?
C85 C84 H84A 108.5 . . ?
C81 C84 H84B 108.5 . . ?
C85 C84 H84B 108.5 . . ?
H84A C84 H84B 107.5 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O4 C86 C88 148.9(4) . . ?
O4 C86 C87 151.6(4) . . ?
C88 C86 C87 59.5(3) . . ?
O5 C87 C88 149.1(4) . . ?
O5 C87 C86 150.7(4) . . ?
C88 C87 C86 60.1(3) . . ?
O6 C88 C87 148.8(4) . . ?
O6 C88 C86 150.7(4) . . ?
C87 C88 C86 60.4(3) . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N9 C90 C91 124.8(4) . . ?
N9 C90 C89 119.0(4) . . ?
C91 C90 C89 116.1(4) . . ?
C92 C91 C90 130.8(4) . . ?
C92 C91 H91 114.6 . . ?
C90 C91 H91 114.6 . . ?
N10 C92 C91 125.2(4) . . ?
N10 C92 C93 118.7(4) . . ?
C91 C92 C93 116.0(4) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 C99 120.2(5) . . ?
C95 C94 N9 121.2(4) . . ?
C99 C94 N9 118.6(4) . . ?
C96 C95 C94 119.0(5) . . ?
C96 C95 C100 118.3(5) . . ?
C94 C95 C100 122.8(5) . . ?
C97 C96 C95 121.3(6) . . ?
C97 C96 H96 119.3 . . ?
C95 C96 H96 119.3 . . ?
C96 C97 C98 120.7(6) . . ?
C96 C97 H97 119.7 . . ?
C98 C97 H97 119.7 . . ?
C97 C98 C99 121.2(6) . . ?
C97 C98 H98 119.4 . . ?
C99 C98 H98 119.4 . . ?
C94 C99 C98 117.6(5) . . ?
C94 C99 C102 122.6(5) . . ?
C98 C99 C102 119.4(6) . . ?
C95 C100 C101 110.7(6) . . ?
C95 C100 H10A 109.5 . . ?
C101 C100 H10A 109.5 . . ?
C95 C100 H10B 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 108.1 . . ?
C100 C101 H5 109.5 . . ?
C100 C101 H9 109.5 . . ?
H5 C101 H9 109.5 . . ?
C100 C101 H10 109.5 . . ?
H5 C101 H10 109.5 . . ?
H9 C101 H10 109.5 . . ?
C103 C102 C99 109.1(7) . . ?
C3' C102 C99 149.8(16) . . ?
C103 C102 H10C 109.9 . . ?
C99 C102 H10C 109.9 . . ?
C103 C102 H10D 109.9 . . ?
C99 C102 H10D 109.9 . . ?
H10C C102 H10D 108.3 . . ?
C102 C103 H14 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H14 C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H14 C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C109 C104 C105 119.1(4) . . ?
C109 C104 N10 121.4(4) . . ?
C105 C104 N10 119.4(4) . . ?
C106 C105 C104 119.0(4) . . ?
C106 C105 C112 119.8(4) . . ?
C104 C105 C112 121.2(4) . . ?
C107 C106 C105 122.2(5) . . ?
C107 C106 H106 118.9 . . ?
C105 C106 H106 118.9 . . ?
C106 C107 C108 119.3(5) . . ?
C106 C107 H107 120.4 . . ?
C108 C107 H107 120.4 . . ?
C107 C108 C109 121.3(5) . . ?
C107 C108 H108 119.4 . . ?
C109 C108 H108 119.4 . . ?
C108 C109 C104 118.8(4) . . ?
C108 C109 C110 118.9(4) . . ?
C104 C109 C110 122.2(4) . . ?
C109 C110 C111 111.9(4) . . ?
C109 C110 H11C 109.2 . . ?
C111 C110 H11C 109.2 . . ?
C109 C110 H11D 109.2 . . ?
C111 C110 H11D 109.2 . . ?
H11C C110 H11D 107.9 . . ?
C110 C111 H1 109.5 . . ?
C110 C111 H2 109.5 . . ?
H1 C111 H2 109.5 . . ?
C110 C111 H3 109.5 . . ?
H1 C111 H3 109.5 . . ?
H2 C111 H3 109.5 . . ?
C113 C112 C105 113.5(4) . . ?
C113 C112 H11A 108.9 . . ?
C105 C112 H11A 108.9 . . ?
C113 C112 H11B 108.9 . . ?
C105 C112 H11B 108.9 . . ?
H11A C112 H11B 107.7 . . ?
C112 C113 H4 109.5 . . ?
C112 C113 H11E 109.5 . . ?
H4 C113 H11E 109.5 . . ?
C112 C113 H11F 109.5 . . ?
H4 C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
N11 C114 C115 124.1(4) . . ?
N11 C114 H114 117.9 . . ?
C115 C114 H114 117.9 . . ?
C114 C115 C116 120.1(4) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
N12 C116 C117 122.1(4) . . ?
N12 C116 C115 122.1(4) . . ?
C117 C116 C115 115.8(4) . . ?
C118 C117 C116 120.7(4) . . ?
C118 C117 H117 119.6 . . ?
C116 C117 H117 119.6 . . ?
N11 C118 C117 123.3(4) . . ?
N11 C118 H118 118.4 . . ?
C117 C118 H118 118.4 . . ?
N12 C119 H11G 109.5 . . ?
N12 C119 H11H 109.5 . . ?
H11G C119 H11H 109.5 . . ?
N12 C119 H11I 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
N12 C120 H12A 109.5 . . ?
N12 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
N12 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C122 C121 C126 109.4(7) . . ?
C122 C121 H12N 109.8 . . ?
C126 C121 H12N 109.8 . . ?
C122 C121 H12O 109.8 . . ?
C126 C121 H12O 109.8 . . ?
H12N C121 H12O 108.2 . . ?
C121 C122 C123 113.4(8) . . ?
C121 C122 H12J 108.9 . . ?
C123 C122 H12J 108.9 . . ?
C121 C122 H12K 108.9 . . ?
C123 C122 H12K 108.9 . . ?
H12J C122 H12K 107.7 . . ?
C122 C123 C124 111.2(8) . . ?
C122 C123 H12T 109.4 . . ?
C124 C123 H12T 109.4 . . ?
C122 C123 H12U 109.4 . . ?
C124 C123 H12U 109.4 . . ?
H12T C123 H12U 108.0 . . ?
C125 C124 C123 111.0(10) . . ?
C125 C124 H12L 109.4 . . ?
C123 C124 H12L 109.4 . . ?
C125 C124 H12M 109.4 . . ?
C123 C124 H12M 109.4 . . ?
H12L C124 H12M 108.0 . . ?
C124 C125 C126 112.0(8) . . ?
C124 C125 H12P 109.2 . . ?
C126 C125 H12P 109.2 . . ?
C124 C125 H12Q 109.2 . . ?
C126 C125 H12Q 109.2 . . ?
H12P C125 H12Q 107.9 . . ?
C125 C126 C121 111.1(8) . . ?
C125 C126 H12R 109.4 . . ?
C121 C126 H12R 109.4 . . ?
C125 C126 H12S 109.4 . . ?
C121 C126 H12S 109.4 . . ?
H12R C126 H12S 108.0 . . ?
C132 C127 C128 114.0(7) . . ?
C132 C127 H12D 108.8 . . ?
C128 C127 H12D 108.8 . . ?
C132 C127 H12E 108.8 . . ?
C128 C127 H12E 108.8 . . ?
H12D C127 H12E 107.7 . . ?
C129 C128 C127 112.6(7) . . ?
C129 C128 H12F 109.1 . . ?
C127 C128 H12F 109.1 . . ?
C129 C128 H12G 109.1 . . ?
C127 C128 H12G 109.1 . . ?
H12F C128 H12G 107.8 . . ?
C128 C129 C130 112.4(7) . . ?
C128 C129 H12H 109.1 . . ?
C130 C129 H12H 109.1 . . ?
C128 C129 H12I 109.1 . . ?
C130 C129 H12I 109.1 . . ?
H12H C129 H12I 107.9 . . ?
C131 C130 C129 110.8(8) . . ?
C131 C130 H13G 109.5 . . ?
C129 C130 H13G 109.5 . . ?
C131 C130 H13H 109.5 . . ?
C129 C130 H13H 109.5 . . ?
H13G C130 H13H 108.1 . . ?
C132 C131 C130 113.5(7) . . ?
C132 C131 H13E 108.9 . . ?
C130 C131 H13E 108.9 . . ?
C132 C131 H13F 108.9 . . ?
C130 C131 H13F 108.9 . . ?
H13E C131 H13F 107.7 . . ?
C131 C132 C127 112.3(8) . . ?
C131 C132 H13C 109.2 . . ?
C127 C132 H13C 109.2 . . ?
C131 C132 H13D 109.2 . . ?
C127 C132 H13D 109.2 . . ?
H13C C132 H13D 107.9 . . ?
C138 C133 C134 114.6(10) . . ?
C138 C133 H13O 108.6 . . ?
C134 C133 H13O 108.6 . . ?
C138 C133 H13P 108.6 . . ?
C134 C133 H13P 108.6 . . ?
H13O C133 H13P 107.6 . . ?
C135 C134 C133 117.8(11) . . ?
C135 C134 H13K 107.9 . . ?
C133 C134 H13K 107.9 . . ?
C135 C134 H13L 107.9 . . ?
C133 C134 H13L 107.9 . . ?
H13K C134 H13L 107.2 . . ?
C136 C135 C134 112.3(11) . . ?
C136 C135 H13S 109.1 . . ?
C134 C135 H13S 109.1 . . ?
C136 C135 H13T 109.1 . . ?
C134 C135 H13T 109.1 . . ?
H13S C135 H13T 107.9 . . ?
C135 C136 C137 117.9(9) . . ?
C135 C136 H13I 107.8 . . ?
C137 C136 H13I 107.8 . . ?
C135 C136 H13J 107.8 . . ?
C137 C136 H13J 107.8 . . ?
H13I C136 H13J 107.2 . . ?
C138 C137 C136 112.0(9) . . ?
C138 C137 H13M 109.2 . . ?
C136 C137 H13M 109.2 . . ?
C138 C137 H13N 109.2 . . ?
C136 C137 H13N 109.2 . . ?
H13M C137 H13N 107.9 . . ?
C133 C138 C137 119.9(10) . . ?
C133 C138 H13Q 107.3 . . ?
C137 C138 H13Q 107.3 . . ?
C133 C138 H13R 107.3 . . ?
C137 C138 H13R 107.3 . . ?
H13Q C138 H13R 106.9 . . ?
C144 C139 C140 111.6(5) . . ?
C144 C139 H13A 109.3 . . ?
C140 C139 H13A 109.3 . . ?
C144 C139 H13B 109.3 . . ?
C140 C139 H13B 109.3 . . ?
H13A C139 H13B 108.0 . . ?
C141 C140 C139 113.4(5) . . ?
C141 C140 H14C 108.9 . . ?
C139 C140 H14C 108.9 . . ?
C141 C140 H14D 108.9 . . ?
C139 C140 H14D 108.9 . . ?
H14C C140 H14D 107.7 . . ?
C140 C141 C142 111.0(5) . . ?
C140 C141 H14E 109.4 . . ?
C142 C141 H14E 109.4 . . ?
C140 C141 H14F 109.4 . . ?
C142 C141 H14F 109.4 . . ?
H14E C141 H14F 108.0 . . ?
C143 C142 C141 111.2(5) . . ?
C143 C142 H14I 109.4 . . ?
C141 C142 H14I 109.4 . . ?
C143 C142 H14J 109.4 . . ?
C141 C142 H14J 109.4 . . ?
H14I C142 H14J 108.0 . . ?
C142 C143 C144 112.4(5) . . ?
C142 C143 H14G 109.1 . . ?
C144 C143 H14G 109.1 . . ?
C142 C143 H14H 109.1 . . ?
C144 C143 H14H 109.1 . . ?
H14G C143 H14H 107.9 . . ?
C139 C144 C143 110.4(5) . . ?
C139 C144 H14A 109.6 . . ?
C143 C144 H14A 109.6 . . ?
C139 C144 H14B 109.6 . . ?
C143 C144 H14B 109.6 . . ?
H14A C144 H14B 108.1 . . ?
C146 C145 C151 126.4(7) . . ?
C146 C145 C150 123.3(6) . . ?
C151 C145 C150 110.3(7) . . ?
C145 C146 C147 122.9(6) . . ?
C145 C146 H146 118.6 . . ?
C147 C146 H146 118.6 . . ?
C148 C147 C146 114.4(5) . . ?
C148 C147 H147 122.8 . . ?
C146 C147 H147 122.8 . . ?
C147 C148 C149 119.4(6) . . ?
C147 C148 H148 120.3 . . ?
C149 C148 H148 120.3 . . ?
C150 C149 C148 126.4(6) . . ?
C150 C149 H149 116.8 . . ?
C148 C149 H149 116.8 . . ?
C149 C150 C145 113.6(6) . . ?
C149 C150 H150 123.2 . . ?
C145 C150 H150 123.2 . . ?
C145 C151 H7 109.5 . . ?
C145 C151 H8 109.5 . . ?
H7 C151 H8 109.5 . . ?
C145 C151 H15C 109.5 . . ?
H7 C151 H15C 109.5 . . ?
H8 C151 H15C 109.5 . . ?
C102 C3' H3'1 109.5 . . ?
C102 C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C102 C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C47 C48' H48D 109.5 . . ?
C47 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_Cj1405
_database_code_depnum_ccdc_archive 'CCDC 1983490'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C134 H184 Mg4 N12 O12'
_chemical_formula_weight         2252.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.480(3)
_cell_length_b                   15.114(3)
_cell_length_c                   27.505(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.08(3)
_cell_angle_gamma                90
_cell_volume                     6268(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11188
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      25.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             2432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   XDS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71723
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_av_R_equivalents  0.1941
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.961
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_full        25.199
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             11188
_reflns_number_gt                4302
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1911P)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         11188
_refine_ls_number_parameters     564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2102
_refine_ls_R_factor_gt           0.1035
_refine_ls_wR_factor_ref         0.3675
_refine_ls_wR_factor_gt          0.2942
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.42072(16) 0.45151(12) 0.51779(8) 0.0784(6) Uani 1 1 d . . . . .
O1 O 0.4992(3) 0.5597(2) 0.53040(15) 0.0782(12) Uani 1 1 d . . . . .
N1 N 0.2863(4) 0.4840(3) 0.4926(2) 0.0856(16) Uani 1 1 d . . . . .
C1 C 0.1308(5) 0.4439(5) 0.4896(3) 0.097(2) Uani 1 1 d . . . . .
H1A H 0.109267 0.502085 0.497265 0.146 Uiso 1 1 calc R U . . .
H1B H 0.100302 0.397613 0.504218 0.146 Uiso 1 1 calc R U . . .
H1C H 0.118901 0.436016 0.453332 0.146 Uiso 1 1 calc R U . . .
Mg2 Mg 0.67378(15) 0.78146(13) 0.48609(8) 0.0776(6) Uani 1 1 d . . . . .
O2 O 0.6030(3) 0.6822(2) 0.50314(15) 0.0770(12) Uani 1 1 d . . . . .
N2 N 0.4013(4) 0.4425(3) 0.5894(2) 0.0799(15) Uani 1 1 d . . . . .
C2 C 0.2299(5) 0.4378(4) 0.5113(3) 0.0863(19) Uani 1 1 d . . . . .
N3 N 0.6539(3) 0.8279(3) 0.55539(18) 0.0756(14) Uani 1 1 d . . . . .
C3 C 0.2564(5) 0.3844(4) 0.5555(3) 0.093(2) Uani 1 1 d . . . . .
H3 H 0.220338 0.334649 0.558228 0.111 Uiso 1 1 calc R U . . .
N4 N 0.5922(4) 0.8855(3) 0.69293(19) 0.0887(17) Uani 1 1 d . . . . .
C4 C 0.3292(5) 0.3985(4) 0.5943(3) 0.0804(18) Uani 1 1 d . . . . .
N5 N 0.7941(4) 0.8444(3) 0.4867(2) 0.0804(15) Uani 1 1 d . . . . .
C5 C 0.3233(5) 0.3652(4) 0.6458(2) 0.090(2) Uani 1 1 d . . . . .
H5A H 0.381452 0.343053 0.663503 0.134 Uiso 1 1 calc R U . . .
H5B H 0.279660 0.317248 0.642164 0.134 Uiso 1 1 calc R U . . .
H5C H 0.305084 0.413784 0.664819 0.134 Uiso 1 1 calc R U . . .
N6 N 0.6049(4) 0.8726(3) 0.43425(19) 0.0759(14) Uani 1 1 d . . . . .
C6 C 0.2486(4) 0.5430(4) 0.4518(3) 0.0796(18) Uani 1 1 d . . . . .
C7 C 0.2440(5) 0.6344(4) 0.4642(3) 0.089(2) Uani 1 1 d . . . A 1
C8 C 0.2063(5) 0.6914(5) 0.4250(3) 0.092(2) Uani 1 1 d . . . . .
H8 H 0.200124 0.752133 0.432405 0.111 Uiso 1 1 calc R U . A 1
C9 C 0.1786(5) 0.6647(5) 0.3774(3) 0.098(2) Uani 1 1 d . . . . .
H9 H 0.154291 0.705747 0.351796 0.117 Uiso 1 1 calc R U . . .
C10 C 0.1862(5) 0.5751(5) 0.3665(3) 0.094(2) Uani 1 1 d . . . . .
H10 H 0.166195 0.554939 0.333150 0.113 Uiso 1 1 calc R U . . .
C11 C 0.2227(5) 0.5152(5) 0.4038(3) 0.0882(19) Uani 1 1 d . . . . .
C12 C 0.2780(5) 0.6659(4) 0.5169(3) 0.098(2) Uani 1 1 d . . . . .
H12A H 0.249030 0.632499 0.539292 0.147 Uiso 1 1 calc R U . A 1
H12B H 0.264968 0.728995 0.519019 0.147 Uiso 1 1 calc R U . A 1
H12C H 0.342278 0.656555 0.526725 0.147 Uiso 1 1 calc R U . A 1
C13 C 0.2356(6) 0.4181(5) 0.3899(3) 0.101(2) Uani 1 1 d . . . . .
H13A H 0.291926 0.412114 0.379613 0.152 Uiso 1 1 calc R U . . .
H13B H 0.186695 0.400342 0.362275 0.152 Uiso 1 1 calc R U . . .
H13C H 0.236220 0.380221 0.418840 0.152 Uiso 1 1 calc R U . . .
C14 C 0.4657(5) 0.4720(4) 0.6321(2) 0.0746(18) Uani 1 1 d . . . . .
C15 C 0.4462(5) 0.5392(4) 0.6639(3) 0.086(2) Uani 1 1 d . . . . .
C16 C 0.5111(7) 0.5651(5) 0.7042(3) 0.095(2) Uani 1 1 d . . . . .
H16 H 0.497299 0.607968 0.726575 0.115 Uiso 1 1 calc R U . . .
C17 C 0.5967(6) 0.5303(5) 0.7132(3) 0.099(2) Uani 1 1 d . . . . .
H17 H 0.641572 0.549151 0.740797 0.119 Uiso 1 1 calc R U . . .
C18 C 0.6139(5) 0.4654(5) 0.6793(3) 0.093(2) Uani 1 1 d . . . . .
H18 H 0.671351 0.439940 0.684805 0.111 Uiso 1 1 calc R U . . .
C19 C 0.5514(5) 0.4389(4) 0.6398(3) 0.0801(18) Uani 1 1 d . . . . .
C20 C 0.3550(6) 0.5826(4) 0.6542(3) 0.101(2) Uani 1 1 d . . . . .
H20A H 0.322843 0.561304 0.678709 0.152 Uiso 1 1 calc R U . . .
H20B H 0.321720 0.567379 0.620481 0.152 Uiso 1 1 calc R U . . .
H20C H 0.361957 0.646944 0.657025 0.152 Uiso 1 1 calc R U . . .
C21 C 0.5740(5) 0.3732(4) 0.6028(2) 0.0859(19) Uani 1 1 d . . . . .
H21A H 0.634371 0.350858 0.615401 0.129 Uiso 1 1 calc R U . . .
H21B H 0.570198 0.402537 0.570607 0.129 Uiso 1 1 calc R U . . .
H21C H 0.532043 0.323679 0.598460 0.129 Uiso 1 1 calc R U . . .
C22 C 0.5184(5) 0.6312(4) 0.5582(2) 0.0775(18) Uani 1 1 d . . . . .
H22 H 0.494484 0.638587 0.586832 0.093 Uiso 1 1 calc R U . . .
C23 C 0.5725(5) 0.6945(4) 0.5459(2) 0.0747(17) Uani 1 1 d . . . . .
C24 C 0.6007(4) 0.7725(3) 0.5756(2) 0.0694(16) Uani 1 1 d . . . . .
C25 C 0.5817(5) 0.7885(4) 0.6213(2) 0.0775(18) Uani 1 1 d . . . . .
H25 H 0.547854 0.746620 0.634838 0.093 Uiso 1 1 calc R U . . .
C26 C 0.6116(5) 0.8659(4) 0.6483(2) 0.0794(18) Uani 1 1 d . . . . .
C27 C 0.6666(5) 0.9233(4) 0.6269(2) 0.0809(18) Uani 1 1 d . . . . .
H27 H 0.691971 0.974886 0.644174 0.097 Uiso 1 1 calc R U . . .
C28 C 0.6817(5) 0.9030(4) 0.5819(3) 0.0815(18) Uani 1 1 d . . . . .
H28 H 0.714477 0.944494 0.567368 0.098 Uiso 1 1 calc R U . . .
C29 C 0.5294(5) 0.8292(4) 0.7114(3) 0.094(2) Uani 1 1 d . . . . .
H29A H 0.557700 0.772510 0.722652 0.140 Uiso 1 1 calc R U . . .
H29B H 0.476879 0.818855 0.684546 0.140 Uiso 1 1 calc R U . . .
H29C H 0.511774 0.858658 0.739398 0.140 Uiso 1 1 calc R U . . .
C30 C 0.6294(6) 0.9613(4) 0.7217(3) 0.099(2) Uani 1 1 d . . . . .
H30A H 0.693646 0.962792 0.724368 0.149 Uiso 1 1 calc R U . . .
H30B H 0.617551 0.957628 0.755138 0.149 Uiso 1 1 calc R U . . .
H30C H 0.602561 1.015342 0.705146 0.149 Uiso 1 1 calc R U . . .
C31 C 0.8818(4) 0.9832(5) 0.4932(3) 0.092(2) Uani 1 1 d . . . . .
H31A H 0.919490 0.958907 0.523741 0.138 Uiso 1 1 calc R U . . .
H31B H 0.870471 1.045964 0.498141 0.138 Uiso 1 1 calc R U . . .
H31C H 0.911886 0.976927 0.465590 0.138 Uiso 1 1 calc R U . . .
C32 C 0.7954(5) 0.9338(4) 0.4809(2) 0.0797(18) Uani 1 1 d . . . . .
C33 C 0.7198(5) 0.9818(4) 0.4625(2) 0.0809(18) Uani 1 1 d . . . . .
H33 H 0.727259 1.043885 0.466858 0.097 Uiso 1 1 calc R U . . .
C34 C 0.6337(5) 0.9563(4) 0.4385(2) 0.0758(17) Uani 1 1 d . . . . .
C35 C 0.5740(5) 1.0286(4) 0.4123(2) 0.0855(19) Uani 1 1 d . . . . .
H35A H 0.568338 1.023662 0.376197 0.128 Uiso 1 1 calc R U . . .
H35B H 0.599415 1.086345 0.423842 0.128 Uiso 1 1 calc R U . . .
H35C H 0.515298 1.022943 0.419838 0.128 Uiso 1 1 calc R U . . .
C36 C 0.8814(5) 0.8032(4) 0.4947(3) 0.0822(18) Uani 1 1 d . . . . .
C37 C 0.9174(5) 0.7855(4) 0.4548(3) 0.088(2) Uani 1 1 d . . . . .
C38 C 1.0028(6) 0.7466(6) 0.4630(4) 0.106(2) Uani 1 1 d . . . . .
H38 H 1.030635 0.737014 0.436040 0.127 Uiso 1 1 calc R U . . .
C39 C 1.0443(6) 0.7232(5) 0.5105(5) 0.120(3) Uani 1 1 d . . . . .
H39 H 1.099116 0.692375 0.515682 0.144 Uiso 1 1 calc R U . . .
C40 C 1.0087(6) 0.7433(6) 0.5524(4) 0.116(3) Uani 1 1 d . . . . .
H40 H 1.042199 0.732518 0.585339 0.139 Uiso 1 1 calc R U . . .
C41 C 0.9233(5) 0.7793(5) 0.5444(3) 0.093(2) Uani 1 1 d . . . . .
C42 C 0.8724(6) 0.8125(5) 0.4034(3) 0.108(2) Uani 1 1 d . . . . .
H42A H 0.809025 0.798580 0.397545 0.162 Uiso 1 1 calc R U . . .
H42B H 0.898458 0.780514 0.379218 0.162 Uiso 1 1 calc R U . . .
H42C H 0.879925 0.876304 0.399473 0.162 Uiso 1 1 calc R U . . .
C43 C 0.8866(6) 0.7993(5) 0.5893(3) 0.105(2) Uani 1 1 d . . . . .
H43A H 0.868047 0.861442 0.588285 0.158 Uiso 1 1 calc R U . . .
H43B H 0.932313 0.788547 0.619698 0.158 Uiso 1 1 calc R U . . .
H43C H 0.835367 0.761109 0.589095 0.158 Uiso 1 1 calc R U . . .
C44 C 0.5227(5) 0.8556(4) 0.4015(3) 0.0729(17) Uani 1 1 d . . . . .
C45 C 0.4439(5) 0.8555(4) 0.4163(3) 0.0767(18) Uani 1 1 d . . . . .
C46 C 0.3662(5) 0.8366(4) 0.3838(3) 0.087(2) Uani 1 1 d . . . . .
H46 H 0.312449 0.837458 0.394981 0.105 Uiso 1 1 calc R U . . .
C47 C 0.3645(5) 0.8157(4) 0.3333(3) 0.088(2) Uani 1 1 d . . . . .
H47 H 0.310436 0.802325 0.310212 0.106 Uiso 1 1 calc R U . . .
C48 C 0.4427(6) 0.8155(4) 0.3193(3) 0.090(2) Uani 1 1 d . . . . .
H48 H 0.442708 0.798853 0.286004 0.108 Uiso 1 1 calc R U . . .
C49 C 0.5227(5) 0.8381(4) 0.3505(3) 0.0794(18) Uani 1 1 d . . . . .
C50 C 0.4411(5) 0.8725(4) 0.4704(2) 0.087(2) Uani 1 1 d . . . . .
H50A H 0.466066 0.821527 0.490862 0.130 Uiso 1 1 calc R U . . .
H50B H 0.379523 0.881486 0.472853 0.130 Uiso 1 1 calc R U . . .
H50C H 0.475938 0.925487 0.482493 0.130 Uiso 1 1 calc R U . . .
C51 C 0.6060(5) 0.8485(4) 0.3329(3) 0.090(2) Uani 1 1 d . . . . .
H51A H 0.600232 0.817987 0.300943 0.135 Uiso 1 1 calc R U . . .
H51B H 0.655451 0.822922 0.357589 0.135 Uiso 1 1 calc R U . . .
H51C H 0.617311 0.911538 0.328711 0.135 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.016(5) 3_666 ?
Mg1 O1 2.020(4) . ?
Mg1 N2 2.065(6) . ?
Mg1 N1 2.097(7) . ?
Mg1 O2 2.110(4) 3_666 ?
Mg1 C22 2.776(6) 3_666 ?
Mg1 C23 2.834(6) 3_666 ?
Mg1 Mg1 3.197(4) 3_666 ?
O1 C22 1.318(7) . ?
N1 C2 1.311(8) . ?
N1 C6 1.449(8) . ?
C1 C2 1.517(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Mg2 O2 1.976(4) . ?
Mg2 N5 2.089(6) . ?
Mg2 N6 2.092(5) . ?
Mg2 N3 2.118(5) . ?
Mg2 C23 2.838(7) . ?
O2 C23 1.375(7) . ?
N2 C4 1.332(8) . ?
N2 C14 1.430(8) . ?
C2 C3 1.439(9) . ?
N3 C28 1.365(8) . ?
N3 C24 1.378(7) . ?
C3 C4 1.381(10) . ?
C3 H3 0.9500 . ?
N4 C26 1.362(8) . ?
N4 C30 1.438(8) . ?
N4 C29 1.465(8) . ?
C4 C5 1.526(9) . ?
N5 C32 1.362(8) . ?
N5 C36 1.458(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C34 1.338(7) . ?
N6 C44 1.407(8) . ?
C6 C11 1.358(9) . ?
C6 C7 1.429(9) . ?
C7 C8 1.400(9) . ?
C7 C12 1.503(10) . ?
C8 C9 1.343(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(9) . ?
C10 H10 0.9500 . ?
C11 C13 1.539(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.388(9) . ?
C14 C15 1.415(9) . ?
C15 C16 1.375(10) . ?
C15 C20 1.524(10) . ?
C16 C17 1.395(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.342(9) . ?
C18 H18 0.9500 . ?
C19 C21 1.519(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.364(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.444(8) . ?
C24 C25 1.375(8) . ?
C25 C26 1.406(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.433(9) . ?
C27 C28 1.346(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.502(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.372(9) . ?
C33 C34 1.401(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.506(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.366(9) . ?
C36 C41 1.419(10) . ?
C37 C38 1.418(11) . ?
C37 C42 1.486(10) . ?
C38 C39 1.365(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.418(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.400(11) . ?
C40 H40 0.9500 . ?
C41 C43 1.503(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.370(9) . ?
C44 C49 1.427(9) . ?
C45 C46 1.357(9) . ?
C45 C50 1.522(9) . ?
C46 C47 1.420(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.352(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(9) . ?
C48 H48 0.9500 . ?
C49 C51 1.483(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O1 75.24(18) 3_666 . ?
O1 Mg1 N2 150.0(2) 3_666 . ?
O1 Mg1 N2 95.8(2) . . ?
O1 Mg1 N1 120.9(2) 3_666 . ?
O1 Mg1 N1 112.4(2) . . ?
N2 Mg1 N1 89.0(2) . . ?
O1 Mg1 O2 80.51(17) 3_666 3_666 ?
O1 Mg1 O2 152.0(2) . 3_666 ?
N2 Mg1 O2 98.25(19) . 3_666 ?
N1 Mg1 O2 92.1(2) . 3_666 ?
O1 Mg1 C22 26.30(17) 3_666 3_666 ?
O1 Mg1 C22 101.5(2) . 3_666 ?
N2 Mg1 C22 146.8(2) . 3_666 ?
N1 Mg1 C22 109.7(2) . 3_666 ?
O2 Mg1 C22 55.35(17) 3_666 3_666 ?
O1 Mg1 C23 54.14(17) 3_666 3_666 ?
O1 Mg1 C23 129.2(2) . 3_666 ?
N2 Mg1 C23 124.92(19) . 3_666 ?
N1 Mg1 C23 98.7(2) . 3_666 ?
O2 Mg1 C23 27.65(16) 3_666 3_666 ?
C22 Mg1 C23 28.13(17) 3_666 3_666 ?
O1 Mg1 Mg1 37.67(12) 3_666 3_666 ?
O1 Mg1 Mg1 37.57(12) . 3_666 ?
N2 Mg1 Mg1 127.6(2) . 3_666 ?
N1 Mg1 Mg1 124.37(18) . 3_666 ?
O2 Mg1 Mg1 116.98(16) 3_666 3_666 ?
C22 Mg1 Mg1 63.96(15) 3_666 3_666 ?
C23 Mg1 Mg1 91.70(16) 3_666 3_666 ?
C22 O1 Mg1 111.0(4) . 3_666 ?
C22 O1 Mg1 144.2(4) . . ?
Mg1 O1 Mg1 104.76(18) 3_666 . ?
C2 N1 C6 116.4(6) . . ?
C2 N1 Mg1 116.4(5) . . ?
C6 N1 Mg1 126.6(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 Mg2 N5 152.3(2) . . ?
O2 Mg2 N6 115.9(2) . . ?
N5 Mg2 N6 91.3(2) . . ?
O2 Mg2 N3 80.61(19) . . ?
N5 Mg2 N3 98.8(2) . . ?
N6 Mg2 N3 103.9(2) . . ?
O2 Mg2 C23 26.13(16) . . ?
N5 Mg2 C23 144.6(2) . . ?
N6 Mg2 C23 115.9(2) . . ?
N3 Mg2 C23 54.58(19) . . ?
C23 O2 Mg2 114.6(3) . . ?
C23 O2 Mg1 106.9(3) . 3_666 ?
Mg2 O2 Mg1 137.2(2) . 3_666 ?
C4 N2 C14 121.3(6) . . ?
C4 N2 Mg1 115.7(4) . . ?
C14 N2 Mg1 122.5(4) . . ?
N1 C2 C3 122.8(7) . . ?
N1 C2 C1 121.2(6) . . ?
C3 C2 C1 115.9(6) . . ?
C28 N3 C24 115.8(5) . . ?
C28 N3 Mg2 131.6(4) . . ?
C24 N3 Mg2 112.6(4) . . ?
C4 C3 C2 126.4(7) . . ?
C4 C3 H3 116.8 . . ?
C2 C3 H3 116.8 . . ?
C26 N4 C30 121.8(6) . . ?
C26 N4 C29 119.0(5) . . ?
C30 N4 C29 119.2(6) . . ?
N2 C4 C3 123.7(6) . . ?
N2 C4 C5 119.0(6) . . ?
C3 C4 C5 117.2(7) . . ?
C32 N5 C36 113.9(5) . . ?
C32 N5 Mg2 119.2(5) . . ?
C36 N5 Mg2 126.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C34 N6 C44 117.6(5) . . ?
C34 N6 Mg2 117.0(5) . . ?
C44 N6 Mg2 124.4(4) . . ?
C11 C6 C7 120.8(6) . . ?
C11 C6 N1 122.8(6) . . ?
C7 C6 N1 116.3(6) . . ?
C8 C7 C6 116.5(7) . . ?
C8 C7 C12 122.9(6) . . ?
C6 C7 C12 120.7(6) . . ?
C9 C8 C7 123.4(7) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C8 C9 C10 118.4(7) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 120.9(8) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C6 C11 C10 119.8(7) . . ?
C6 C11 C13 120.7(6) . . ?
C10 C11 C13 119.5(7) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 119.7(7) . . ?
C19 C14 N2 118.5(6) . . ?
C15 C14 N2 121.6(7) . . ?
C16 C15 C14 118.9(7) . . ?
C16 C15 C20 119.8(6) . . ?
C14 C15 C20 121.3(7) . . ?
C15 C16 C17 121.8(7) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 117.2(7) . . ?
C16 C17 H17 121.4 . . ?
C18 C17 H17 121.4 . . ?
C19 C18 C17 122.1(8) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C14 120.2(7) . . ?
C18 C19 C21 120.4(7) . . ?
C14 C19 C21 119.4(6) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 120.1(6) . . ?
O1 C22 Mg1 42.7(3) . 3_666 ?
C23 C22 Mg1 78.3(4) . 3_666 ?
O1 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
Mg1 C22 H22 160.0 3_666 . ?
C22 C23 O2 117.8(5) . . ?
C22 C23 C24 123.8(6) . . ?
O2 C23 C24 118.5(5) . . ?
C22 C23 Mg1 73.6(4) . 3_666 ?
O2 C23 Mg1 45.4(2) . 3_666 ?
C24 C23 Mg1 159.5(5) . 3_666 ?
C22 C23 Mg2 156.8(4) . . ?
O2 C23 Mg2 39.3(2) . . ?
C24 C23 Mg2 79.3(4) . . ?
Mg1 C23 Mg2 84.27(18) 3_666 . ?
C25 C24 N3 122.2(5) . . ?
C25 C24 C23 124.2(6) . . ?
N3 C24 C23 113.5(5) . . ?
C24 C25 C26 121.1(6) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
N4 C26 C25 123.0(6) . . ?
N4 C26 C27 120.7(6) . . ?
C25 C26 C27 116.3(6) . . ?
C28 C27 C26 118.8(6) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 N3 125.6(6) . . ?
C27 C28 H28 117.2 . . ?
N3 C28 H28 117.2 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 C33 122.3(6) . . ?
N5 C32 C31 120.1(6) . . ?
C33 C32 C31 117.5(6) . . ?
C32 C33 C34 132.0(6) . . ?
C32 C33 H33 114.0 . . ?
C34 C33 H33 114.0 . . ?
N6 C34 C33 124.4(6) . . ?
N6 C34 C35 119.2(6) . . ?
C33 C34 C35 116.2(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 122.8(7) . . ?
C37 C36 N5 119.6(7) . . ?
C41 C36 N5 117.5(7) . . ?
C36 C37 C38 119.2(7) . . ?
C36 C37 C42 121.5(7) . . ?
C38 C37 C42 119.1(7) . . ?
C39 C38 C37 118.7(8) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 122.5(9) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C41 C40 C39 118.8(8) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C36 117.5(8) . . ?
C40 C41 C43 117.9(8) . . ?
C36 C41 C43 124.3(7) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 N6 123.1(7) . . ?
C45 C44 C49 119.4(6) . . ?
N6 C44 C49 117.5(6) . . ?
C46 C45 C44 121.4(7) . . ?
C46 C45 C50 117.5(7) . . ?
C44 C45 C50 121.0(7) . . ?
C45 C46 C47 120.6(7) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 117.3(7) . . ?
C48 C47 H47 121.3 . . ?
C46 C47 H47 121.3 . . ?
C47 C48 C49 124.0(8) . . ?
C47 C48 H48 118.0 . . ?
C49 C48 H48 118.0 . . ?
C48 C49 C44 117.2(7) . . ?
C48 C49 C51 123.2(7) . . ?
C44 C49 C51 119.6(7) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.060



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.014 0.250 1104 291 ' '
2 0.000 -0.017 0.750 1104 291 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
 4 molecules of heavily disordered THF were 
  located in the asymmetric unit, but all ttempts to model their disorder
  were unsatisfactory. As a result the SQUEEZE program was used to remove
  their contribution to the structure factors, and the structure refined
  including the contribution of the THF molecules to the empirical formula
  and F(000).
;

