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

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

data_Cj1411
_database_code_depnum_ccdc_archive 'CCDC 1994978'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-28 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            'C100 H110 Ca2 N6'
_chemical_formula_weight         1476.09

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'
Ca Ca 0.2262 0.3064 '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                   10.553(2)
_cell_length_b                   14.046(3)
_cell_length_c                   14.758(3)
_cell_angle_alpha                92.22(3)
_cell_angle_beta                 108.48(3)
_cell_angle_gamma                97.02(3)
_cell_volume                     2052.2(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7592
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.191
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  0.995
_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            29592
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.921
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7592
_reflns_number_gt                6938
_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       '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)+(0.0554P)²+0.9144P] 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         7592
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Ca1 Ca 0.51075(2) 0.08466(2) 0.41801(2) 0.00946(9) Uani 1 1 d . . . . .
N1 N 0.72264(11) 0.16371(8) 0.52032(8) 0.0103(2) Uani 1 1 d . . . . .
C1 C 0.76622(13) 0.13957(9) 0.61407(9) 0.0104(3) Uani 1 1 d . . . . .
N2 N 0.52804(11) 0.08615(8) 0.59401(8) 0.0103(2) Uani 1 1 d . . . . .
C2 C 0.90320(13) 0.17526(10) 0.67184(10) 0.0137(3) Uani 1 1 d . . . . .
H2 H 0.935890 0.158643 0.736107 0.016 Uiso 1 1 calc R U . . .
N3 N 0.64595(11) 0.19293(8) 0.33061(8) 0.0111(2) Uani 1 1 d . . . . .
C3 C 0.98649(13) 0.23226(10) 0.63606(10) 0.0148(3) Uani 1 1 d . . . . .
H3 H 1.076949 0.254193 0.674928 0.018 Uiso 1 1 calc R U . . .
C4 C 0.93884(13) 0.25886(10) 0.54145(10) 0.0141(3) Uani 1 1 d . . . . .
H4 H 0.994663 0.299948 0.515576 0.017 Uiso 1 1 calc R U . . .
C5 C 0.80761(13) 0.22266(9) 0.48795(9) 0.0109(3) Uani 1 1 d . . . . .
C6 C 0.67004(13) 0.08843(9) 0.64856(9) 0.0106(3) Uani 1 1 d . . . . .
C7 C 0.70218(13) 0.04676(9) 0.74055(9) 0.0117(3) Uani 1 1 d . . . . .
C8 C 0.60264(14) 0.03045(10) 0.78613(10) 0.0151(3) Uani 1 1 d . . . . .
H8 H 0.514941 0.045995 0.755084 0.018 Uiso 1 1 calc R U . . .
C9 C 0.62915(15) -0.00760(11) 0.87489(10) 0.0187(3) Uani 1 1 d . . . . .
H9 H 0.559370 -0.018015 0.902725 0.022 Uiso 1 1 calc R U . . .
C10 C 0.75589(15) -0.03047(10) 0.92316(10) 0.0185(3) Uani 1 1 d . . . . .
H10 H 0.774305 -0.055299 0.984269 0.022 Uiso 1 1 calc R U . . .
C11 C 0.85564(15) -0.01622(10) 0.88000(10) 0.0172(3) Uani 1 1 d . . . . .
H11 H 0.943265 -0.031108 0.912462 0.021 Uiso 1 1 calc R U . . .
C12 C 0.82963(14) 0.01917(10) 0.79082(10) 0.0138(3) Uani 1 1 d . . . . .
H12 H 0.898859 0.025272 0.762202 0.017 Uiso 1 1 calc R U . . .
C13 C 0.47609(13) 0.17389(9) 0.58590(9) 0.0110(3) Uani 1 1 d . . . . .
C14 C 0.54117(13) 0.26592(10) 0.63537(10) 0.0133(3) Uani 1 1 d . . . . .
C15 C 0.48812(15) 0.34852(10) 0.60085(11) 0.0201(3) Uani 1 1 d . . . . .
H15 H 0.536799 0.409332 0.629975 0.024 Uiso 1 1 calc R U . . .
C16 C 0.36820(16) 0.34666(11) 0.52636(11) 0.0229(3) Uani 1 1 d . . . . .
H16 H 0.338868 0.404296 0.500984 0.027 Uiso 1 1 calc R U . . .
C17 C 0.29287(14) 0.25791(11) 0.49033(10) 0.0182(3) Uani 1 1 d . . . . .
H17 H 0.205379 0.255056 0.444681 0.022 Uiso 1 1 calc R U . . .
C18 C 0.34204(13) 0.17214(10) 0.51931(9) 0.0127(3) Uani 1 1 d . . . . .
C19 C 0.65315(14) 0.28064(10) 0.73255(10) 0.0169(3) Uani 1 1 d . . . . .
H19 H 0.692454 0.219264 0.744834 0.020 Uiso 1 1 calc R U . . .
C20 C 0.59151(19) 0.30185(14) 0.81137(12) 0.0314(4) Uani 1 1 d . . . . .
H20A H 0.554171 0.362616 0.801524 0.047 Uiso 1 1 calc R U . . .
H20B H 0.661617 0.306869 0.874243 0.047 Uiso 1 1 calc R U . . .
H20C H 0.519444 0.249566 0.808552 0.047 Uiso 1 1 calc R U . . .
C21 C 0.76744(15) 0.36114(11) 0.73672(13) 0.0261(4) Uani 1 1 d . . . . .
H21A H 0.797744 0.351468 0.681189 0.039 Uiso 1 1 calc R U . . .
H21B H 0.843024 0.359862 0.795789 0.039 Uiso 1 1 calc R U . . .
H21C H 0.734600 0.423522 0.735833 0.039 Uiso 1 1 calc R U . . .
C22 C 0.24708(13) 0.07761(10) 0.49257(10) 0.0145(3) Uani 1 1 d . . . . .
H22 H 0.294270 0.028984 0.469733 0.017 Uiso 1 1 calc R U . . .
C23 C 0.21766(15) 0.04236(11) 0.58214(11) 0.0192(3) Uani 1 1 d . . . . .
H23A H 0.302938 0.038607 0.632856 0.029 Uiso 1 1 calc R U . . .
H23B H 0.163405 -0.021500 0.566284 0.029 Uiso 1 1 calc R U . . .
H23C H 0.167883 0.087486 0.604407 0.029 Uiso 1 1 calc R U . . .
C24 C 0.11333(14) 0.08183(11) 0.41357(11) 0.0193(3) Uani 1 1 d . . . . .
H24A H 0.060461 0.123601 0.436914 0.029 Uiso 1 1 calc R U . . .
H24B H 0.062541 0.016915 0.395757 0.029 Uiso 1 1 calc R U . . .
H24C H 0.131251 0.107671 0.357411 0.029 Uiso 1 1 calc R U . . .
C25 C 0.75294(13) 0.24563(9) 0.38705(9) 0.0110(3) Uani 1 1 d . . . . .
C26 C 0.82116(13) 0.33460(10) 0.35900(9) 0.0133(3) Uani 1 1 d . . . . .
C27 C 0.77117(15) 0.42022(11) 0.36777(11) 0.0203(3) Uani 1 1 d . . . . .
H27 H 0.695082 0.420231 0.388997 0.024 Uiso 1 1 calc R U . . .
C28 C 0.83127(17) 0.50576(11) 0.34583(13) 0.0272(4) Uani 1 1 d . . . . .
H28 H 0.795896 0.563916 0.351478 0.033 Uiso 1 1 calc R U . . .
C29 C 0.94302(16) 0.50619(12) 0.31564(12) 0.0264(4) Uani 1 1 d . . . . .
H29 H 0.983629 0.564495 0.299705 0.032 Uiso 1 1 calc R U . . .
C30 C 0.99512(16) 0.42198(12) 0.30878(12) 0.0248(3) Uani 1 1 d . . . . .
H30 H 1.072566 0.422612 0.289028 0.030 Uiso 1 1 calc R U . . .
C31 C 0.93500(15) 0.33582(11) 0.33063(11) 0.0190(3) Uani 1 1 d . . . . .
H31 H 0.971738 0.278036 0.326136 0.023 Uiso 1 1 calc R U . . .
C32 C 0.59890(13) 0.21238(9) 0.23074(9) 0.0120(3) Uani 1 1 d . . . . .
C33 C 0.48661(13) 0.26071(9) 0.19835(10) 0.0133(3) Uani 1 1 d . . . . .
C34 C 0.43487(14) 0.27250(10) 0.10086(10) 0.0170(3) Uani 1 1 d . . . . .
H34 H 0.358963 0.305527 0.077928 0.020 Uiso 1 1 calc R U . . .
C35 C 0.49266(15) 0.23669(11) 0.03675(10) 0.0197(3) Uani 1 1 d . . . . .
H35 H 0.455504 0.244240 -0.029754 0.024 Uiso 1 1 calc R U . . .
C36 C 0.60442(14) 0.19001(11) 0.06993(10) 0.0179(3) Uani 1 1 d . . . . .
H36 H 0.643961 0.166311 0.025624 0.021 Uiso 1 1 calc R U . . .
C37 C 0.66051(14) 0.17687(10) 0.16689(10) 0.0143(3) Uani 1 1 d . . . . .
C38 C 0.41722(14) 0.29840(10) 0.26581(10) 0.0147(3) Uani 1 1 d . . . . .
H38 H 0.474323 0.291903 0.333154 0.018 Uiso 1 1 calc R U . . .
C39 C 0.40013(17) 0.40456(11) 0.25561(12) 0.0241(3) Uani 1 1 d . . . . .
H39A H 0.487643 0.442382 0.262746 0.036 Uiso 1 1 calc R U . . .
H39B H 0.365376 0.427781 0.305326 0.036 Uiso 1 1 calc R U . . .
H39C H 0.336415 0.411462 0.192242 0.036 Uiso 1 1 calc R U . . .
C40 C 0.27967(15) 0.23798(11) 0.24762(11) 0.0222(3) Uani 1 1 d . . . . .
H40A H 0.223677 0.240775 0.180889 0.033 Uiso 1 1 calc R U . . .
H40B H 0.235227 0.263350 0.290565 0.033 Uiso 1 1 calc R U . . .
H40C H 0.291867 0.171047 0.259752 0.033 Uiso 1 1 calc R U . . .
C41 C 0.78242(14) 0.12339(11) 0.19837(10) 0.0173(3) Uani 1 1 d . . . . .
H41 H 0.823619 0.135170 0.269576 0.021 Uiso 1 1 calc R U . . .
C42 C 0.88977(15) 0.16067(12) 0.15300(11) 0.0237(3) Uani 1 1 d . . . . .
H42A H 0.858818 0.137771 0.084944 0.036 Uiso 1 1 calc R U . . .
H42B H 0.974668 0.136782 0.185760 0.036 Uiso 1 1 calc R U . . .
H42C H 0.904187 0.231208 0.159425 0.036 Uiso 1 1 calc R U . . .
C43 C 0.74089(16) 0.01464(11) 0.17370(11) 0.0225(3) Uani 1 1 d . . . . .
H43A H 0.678849 -0.009491 0.207602 0.034 Uiso 1 1 calc R U . . .
H43B H 0.821334 -0.017764 0.193298 0.034 Uiso 1 1 calc R U . . .
H43C H 0.695940 0.001646 0.104428 0.034 Uiso 1 1 calc R U . . .
C44 C 0.77889(19) 0.56291(14) 0.06426(13) 0.0347(4) Uani 1 1 d . . . . .
C45 C 0.77633(19) 0.64837(14) 0.11425(12) 0.0347(4) Uani 1 1 d . . . . .
H45 H 0.722058 0.648165 0.154767 0.042 Uiso 1 1 calc R U . . .
C46 C 0.8513(2) 0.73354(14) 0.10605(13) 0.0396(5) Uani 1 1 d . . . . .
H46 H 0.846872 0.791188 0.140073 0.047 Uiso 1 1 calc R U . . .
C47 C 0.9322(2) 0.73534(16) 0.04897(15) 0.0456(5) Uani 1 1 d . . . . .
H47 H 0.984076 0.793879 0.043851 0.055 Uiso 1 1 calc R U . . .
C48 C 0.9375(2) 0.65165(18) -0.00072(15) 0.0465(5) Uani 1 1 d . . . . .
H48 H 0.993607 0.652234 -0.039952 0.056 Uiso 1 1 calc R U . . .
C49 C 0.8605(2) 0.56621(15) 0.00660(14) 0.0405(5) Uani 1 1 d . . . . .
H49 H 0.863966 0.509032 -0.028569 0.049 Uiso 1 1 calc R U . . .
C50 C 0.6953(3) 0.47094(16) 0.07199(17) 0.0545(6) Uani 1 1 d . . . . .
H50A H 0.636190 0.444829 0.007943 0.082 Uiso 1 1 calc R U . . .
H50B H 0.640245 0.483821 0.112303 0.082 Uiso 1 1 calc R U . . .
H50C H 0.754866 0.424180 0.100768 0.082 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
Ca1 N1 2.3740(15) . ?
Ca1 N2 2.3741(12) 2_656 ?
Ca1 N2 2.5445(12) . ?
Ca1 N3 2.6077(13) . ?
Ca1 C6 2.8301(17) 2_656 ?
Ca1 C13 2.8793(15) . ?
Ca1 C18 2.9991(15) . ?
Ca1 C7 3.0415(19) 2_656 ?
Ca1 C8 3.1603(18) 2_656 ?
Ca1 Ca1 3.4967(11) 2_656 ?
N1 C5 1.3560(17) . ?
N1 C1 1.3826(17) . ?
C1 C6 1.4082(19) . ?
C1 C2 1.4409(19) . ?
N2 C13 1.4031(17) . ?
N2 C6 1.4547(17) . ?
C2 C3 1.359(2) . ?
C2 H2 0.9500 . ?
N3 C25 1.2916(19) . ?
N3 C32 1.4470(17) . ?
C3 C4 1.408(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(2) . ?
C4 H4 0.9500 . ?
C5 C25 1.4807(18) . ?
C6 C7 1.4556(18) . ?
C7 C8 1.4175(19) . ?
C7 C12 1.4236(19) . ?
C8 C9 1.392(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.4379(19) . ?
C13 C18 1.4408(19) . ?
C14 C15 1.394(2) . ?
C14 C19 1.529(2) . ?
C15 C16 1.385(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(2) . ?
C17 H17 0.9500 . ?
C18 C22 1.5186(19) . ?
C19 C21 1.533(2) . ?
C19 C20 1.538(2) . ?
C19 H19 1.0000 . ?
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 C24 1.529(2) . ?
C22 C23 1.5370(19) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.5033(18) . ?
C26 C27 1.388(2) . ?
C26 C31 1.390(2) . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.3986(19) . ?
C32 C37 1.4109(19) . ?
C33 C34 1.392(2) . ?
C33 C38 1.5244(19) . ?
C34 C35 1.387(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(2) . ?
C36 H36 0.9500 . ?
C37 C41 1.5230(19) . ?
C38 C40 1.528(2) . ?
C38 C39 1.531(2) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.533(2) . ?
C41 C42 1.539(2) . ?
C41 H41 1.0000 . ?
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 C49 1.388(3) . ?
C44 C45 1.392(3) . ?
C44 C50 1.502(3) . ?
C45 C46 1.383(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.375(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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 Ca1 N2 118.24(5) . 2_656 ?
N1 Ca1 N2 67.81(5) . . ?
N2 Ca1 N2 89.45(5) 2_656 . ?
N1 Ca1 N3 65.98(4) . . ?
N2 Ca1 N3 126.77(4) 2_656 . ?
N2 Ca1 N3 130.93(4) . . ?
N1 Ca1 C6 148.56(4) . 2_656 ?
N2 Ca1 C6 30.91(4) 2_656 2_656 ?
N2 Ca1 C6 98.13(5) . 2_656 ?
N3 Ca1 C6 130.30(4) . 2_656 ?
N1 Ca1 C13 70.68(5) . . ?
N2 Ca1 C13 114.20(4) 2_656 . ?
N2 Ca1 C13 29.16(4) . . ?
N3 Ca1 C13 116.21(4) . . ?
C6 Ca1 C13 111.11(5) 2_656 . ?
N1 Ca1 C18 96.43(4) . . ?
N2 Ca1 C18 112.32(4) 2_656 . ?
N2 Ca1 C18 50.87(4) . . ?
N3 Ca1 C18 120.03(4) . . ?
C6 Ca1 C18 95.17(4) 2_656 . ?
C13 Ca1 C18 28.28(4) . . ?
N1 Ca1 C7 161.71(4) . 2_656 ?
N2 Ca1 C7 52.93(4) 2_656 2_656 ?
N2 Ca1 C7 123.81(4) . 2_656 ?
N3 Ca1 C7 105.13(4) . 2_656 ?
C6 Ca1 C7 28.41(4) 2_656 2_656 ?
C13 Ca1 C7 126.79(4) . 2_656 ?
C18 Ca1 C7 101.82(4) . 2_656 ?
N1 Ca1 C8 136.96(4) . 2_656 ?
N2 Ca1 C8 60.25(5) 2_656 2_656 ?
N2 Ca1 C8 146.61(4) . 2_656 ?
N3 Ca1 C8 81.67(4) . 2_656 ?
C6 Ca1 C8 48.71(4) 2_656 2_656 ?
C13 Ca1 C8 152.23(4) . 2_656 ?
C18 Ca1 C8 124.95(4) . 2_656 ?
C7 Ca1 C8 26.34(4) 2_656 2_656 ?
N1 Ca1 Ca1 92.66(4) . 2_656 ?
N2 Ca1 Ca1 46.69(3) 2_656 2_656 ?
N2 Ca1 Ca1 42.76(3) . 2_656 ?
N3 Ca1 Ca1 152.03(3) . 2_656 ?
C6 Ca1 Ca1 61.34(4) 2_656 2_656 ?
C13 Ca1 Ca1 69.07(3) . 2_656 ?
C18 Ca1 Ca1 78.38(3) . 2_656 ?
C7 Ca1 Ca1 89.75(4) 2_656 2_656 ?
C8 Ca1 Ca1 105.71(3) 2_656 2_656 ?
C5 N1 C1 119.14(11) . . ?
C5 N1 Ca1 122.65(9) . . ?
C1 N1 Ca1 117.80(9) . . ?
N1 C1 C6 117.38(12) . . ?
N1 C1 C2 117.90(12) . . ?
C6 C1 C2 124.50(12) . . ?
C13 N2 C6 117.53(11) . . ?
C13 N2 Ca1 149.13(9) . 2_656 ?
C6 N2 Ca1 92.13(8) . 2_656 ?
C13 N2 Ca1 88.77(8) . . ?
C6 N2 Ca1 106.91(8) . . ?
Ca1 N2 Ca1 90.55(5) 2_656 . ?
C3 C2 C1 121.21(12) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C25 N3 C32 118.32(11) . . ?
C25 N3 Ca1 114.49(9) . . ?
C32 N3 Ca1 125.97(8) . . ?
C2 C3 C4 120.07(13) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 117.13(12) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
N1 C5 C4 124.48(12) . . ?
N1 C5 C25 115.80(12) . . ?
C4 C5 C25 119.69(12) . . ?
C1 C6 N2 117.93(11) . . ?
C1 C6 C7 124.33(12) . . ?
N2 C6 C7 117.37(11) . . ?
C1 C6 Ca1 133.16(9) . 2_656 ?
N2 C6 Ca1 56.96(7) . 2_656 ?
C7 C6 Ca1 83.89(8) . 2_656 ?
C8 C7 C12 115.24(12) . . ?
C8 C7 C6 120.02(12) . . ?
C12 C7 C6 124.74(12) . . ?
C8 C7 Ca1 81.51(8) . 2_656 ?
C12 C7 Ca1 122.12(9) . 2_656 ?
C6 C7 Ca1 67.70(7) . 2_656 ?
C9 C8 C7 122.18(13) . . ?
C9 C8 Ca1 127.14(10) . 2_656 ?
C7 C8 Ca1 72.15(8) . 2_656 ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
Ca1 C8 H8 72.1 2_656 . ?
C10 C9 C8 120.89(13) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 118.42(13) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 121.25(13) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 121.95(13) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
N2 C13 C14 127.80(12) . . ?
N2 C13 C18 116.32(12) . . ?
C14 C13 C18 115.88(12) . . ?
N2 C13 Ca1 62.07(7) . . ?
C14 C13 Ca1 127.43(9) . . ?
C18 C13 Ca1 80.48(8) . . ?
C15 C14 C13 118.87(13) . . ?
C15 C14 C19 115.58(13) . . ?
C13 C14 C19 124.92(12) . . ?
C16 C15 C14 123.49(14) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C17 C16 C15 117.52(14) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C16 C17 C18 121.71(13) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 120.52(13) . . ?
C17 C18 C22 119.69(12) . . ?
C13 C18 C22 119.15(12) . . ?
C17 C18 Ca1 119.41(9) . . ?
C13 C18 Ca1 71.23(7) . . ?
C22 C18 Ca1 87.13(8) . . ?
C14 C19 C21 113.07(13) . . ?
C14 C19 C20 109.08(12) . . ?
C21 C19 C20 110.20(13) . . ?
C14 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 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 . . ?
C18 C22 C24 114.65(12) . . ?
C18 C22 C23 109.45(12) . . ?
C24 C22 C23 108.98(11) . . ?
C18 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C5 119.01(12) . . ?
N3 C25 C26 123.98(12) . . ?
C5 C25 C26 116.84(12) . . ?
C27 C26 C31 119.23(13) . . ?
C27 C26 C25 117.34(12) . . ?
C31 C26 C25 123.32(13) . . ?
C28 C27 C26 120.64(14) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.85(15) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 119.90(14) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.46(14) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 119.89(14) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C37 121.29(12) . . ?
C33 C32 N3 118.77(12) . . ?
C37 C32 N3 119.80(12) . . ?
C34 C33 C32 118.67(13) . . ?
C34 C33 C38 119.14(12) . . ?
C32 C33 C38 122.18(12) . . ?
C35 C34 C33 120.90(13) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 119.78(13) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 121.53(13) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C32 117.83(13) . . ?
C36 C37 C41 118.79(12) . . ?
C32 C37 C41 123.36(12) . . ?
C33 C38 C40 110.05(12) . . ?
C33 C38 C39 112.27(12) . . ?
C40 C38 C39 109.78(12) . . ?
C33 C38 H38 108.2 . . ?
C40 C38 H38 108.2 . . ?
C39 C38 H38 108.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C43 111.20(12) . . ?
C37 C41 C42 111.32(12) . . ?
C43 C41 C42 110.01(12) . . ?
C37 C41 H41 108.1 . . ?
C43 C41 H41 108.1 . . ?
C42 C41 H41 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 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 . . ?
C49 C44 C45 117.50(18) . . ?
C49 C44 C50 121.4(2) . . ?
C45 C44 C50 121.0(2) . . ?
C46 C45 C44 121.26(19) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C47 C46 C45 120.43(19) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.5(2) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 119.9(2) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C48 121.3(2) . . ?
C44 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_Cj1413
_database_code_depnum_ccdc_archive 'CCDC 1994979'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-28 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            'C100 H110 N6 Sr2'
_chemical_formula_weight         1571.17

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'
Sr Sr -1.5307 3.2498 '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                   10.582(2)
_cell_length_b                   14.100(3)
_cell_length_c                   14.769(3)
_cell_angle_alpha                91.27(3)
_cell_angle_beta                 108.93(3)
_cell_angle_gamma                96.40(3)
_cell_volume                     2067.4(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9377
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.007
_exptl_absorpt_coefficient_mu    1.342
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.991
_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            35908
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9377
_reflns_number_gt                8458
_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       '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)+(0.0446P)²+1.5710P] 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         9377
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Sr1 Sr 0.50039(2) 0.41094(2) 0.59181(2) 0.01402(6) Uani 1 1 d . . . . .
N1 N 0.27459(15) 0.33202(11) 0.47911(11) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.23236(18) 0.35656(13) 0.38456(13) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.47053(15) 0.40836(11) 0.40452(11) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.09564(19) 0.32332(14) 0.32612(13) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.064675 0.339150 0.261037 0.024 Uiso 1 1 calc R U . . .
N3 N 0.34082(16) 0.30531(11) 0.67165(11) 0.0172(3) Uani 1 1 d . . . . .
C3 C 0.01024(19) 0.26996(14) 0.36195(14) 0.0209(4) Uani 1 1 d . . . . .
H3 H -0.080110 0.250157 0.322601 0.025 Uiso 1 1 calc R U . . .
C4 C 0.05586(19) 0.24393(14) 0.45777(14) 0.0205(4) Uani 1 1 d . . . . .
H4 H -0.001516 0.205585 0.484152 0.025 Uiso 1 1 calc R U . . .
C5 C 0.18721(18) 0.27653(13) 0.51145(13) 0.0171(3) Uani 1 1 d . . . . .
C6 C 0.32892(18) 0.40523(13) 0.34935(12) 0.0155(3) Uani 1 1 d . . . . .
C7 C 0.29757(18) 0.44776(13) 0.25685(13) 0.0170(3) Uani 1 1 d . . . . .
C8 C 0.1712(2) 0.47839(14) 0.20573(13) 0.0205(4) Uani 1 1 d . . . . .
H8 H 0.100891 0.471835 0.232824 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1486(2) 0.51754(15) 0.11732(14) 0.0240(4) Uani 1 1 d . . . . .
H9 H 0.061787 0.534303 0.083904 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2495(2) 0.53279(15) 0.07661(14) 0.0268(4) Uani 1 1 d . . . . .
H10 H 0.233261 0.560667 0.016541 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3747(2) 0.50638(15) 0.12563(14) 0.0250(4) Uani 1 1 d . . . . .
H11 H 0.445618 0.517076 0.099327 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3980(2) 0.46429(14) 0.21315(13) 0.0209(4) Uani 1 1 d . . . . .
H12 H 0.484553 0.446037 0.244562 0.025 Uiso 1 1 calc R U . . .
C13 C 0.52716(18) 0.32294(13) 0.41618(13) 0.0162(3) Uani 1 1 d . . . . .
C14 C 0.66222(19) 0.32781(13) 0.48391(13) 0.0185(4) Uani 1 1 d . . . . .
C15 C 0.7173(2) 0.24451(15) 0.51615(14) 0.0229(4) Uani 1 1 d . . . . .
H15 H 0.805052 0.249425 0.562086 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6472(2) 0.15467(15) 0.48291(16) 0.0279(4) Uani 1 1 d . . . . .
H16 H 0.680947 0.098464 0.510257 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5262(2) 0.14987(14) 0.40836(16) 0.0260(4) Uani 1 1 d . . . . .
H17 H 0.481013 0.088584 0.381458 0.031 Uiso 1 1 calc R U . . .
C18 C 0.46725(19) 0.23026(13) 0.37075(14) 0.0199(4) Uani 1 1 d . . . . .
C19 C 0.75131(19) 0.42369(14) 0.50787(14) 0.0210(4) Uani 1 1 d . . . . .
H19 H 0.700577 0.471088 0.528145 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7799(2) 0.45841(16) 0.41688(15) 0.0262(4) Uani 1 1 d . . . . .
H20A H 0.834400 0.415091 0.397869 0.039 Uiso 1 1 calc R U . . .
H20B H 0.828884 0.523120 0.430480 0.039 Uiso 1 1 calc R U . . .
H20C H 0.694526 0.458987 0.364693 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8851(2) 0.42280(16) 0.58792(16) 0.0281(4) Uani 1 1 d . . . . .
H21A H 0.868638 0.397317 0.644821 0.042 Uiso 1 1 calc R U . . .
H21B H 0.931767 0.488116 0.603708 0.042 Uiso 1 1 calc R U . . .
H21C H 0.941081 0.382410 0.566727 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3532(2) 0.21276(14) 0.27459(14) 0.0236(4) Uani 1 1 d . . . . .
H22 H 0.313106 0.273768 0.259072 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2406(2) 0.13500(16) 0.27621(19) 0.0334(5) Uani 1 1 d . . . . .
H23A H 0.273908 0.072549 0.281184 0.050 Uiso 1 1 calc R U . . .
H23B H 0.163968 0.134443 0.217000 0.050 Uiso 1 1 calc R U . . .
H23C H 0.211923 0.148329 0.331484 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4112(3) 0.18744(19) 0.19584(17) 0.0374(5) Uani 1 1 d . . . . .
H24A H 0.482925 0.237774 0.195722 0.056 Uiso 1 1 calc R U . . .
H24B H 0.339717 0.181908 0.133368 0.056 Uiso 1 1 calc R U . . .
H24C H 0.448066 0.126437 0.208079 0.056 Uiso 1 1 calc R U . . .
C25 C 0.23848(18) 0.25248(13) 0.61340(13) 0.0168(3) Uani 1 1 d . . . . .
C26 C 0.17176(19) 0.16262(14) 0.63972(13) 0.0194(4) Uani 1 1 d . . . . .
C27 C 0.0643(2) 0.16060(16) 0.67414(16) 0.0268(4) Uani 1 1 d . . . . .
H27 H 0.031079 0.218494 0.683875 0.032 Uiso 1 1 calc R U . . .
C28 C 0.0049(2) 0.07436(17) 0.69453(17) 0.0329(5) Uani 1 1 d . . . . .
H28 H -0.068549 0.073471 0.718247 0.039 Uiso 1 1 calc R U . . .
C29 C 0.0529(2) -0.01033(16) 0.68025(18) 0.0331(5) Uani 1 1 d . . . . .
H29 H 0.013072 -0.069216 0.694852 0.040 Uiso 1 1 calc R U . . .
C30 C 0.1587(3) -0.00889(16) 0.64477(19) 0.0355(5) Uani 1 1 d . . . . .
H30 H 0.191440 -0.066912 0.634728 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2174(2) 0.07702(15) 0.62374(17) 0.0295(5) Uani 1 1 d . . . . .
H31 H 0.289097 0.077432 0.598258 0.035 Uiso 1 1 calc R U . . .
C32 C 0.38978(19) 0.28499(13) 0.77174(13) 0.0185(4) Uani 1 1 d . . . . .
C33 C 0.32991(19) 0.32047(14) 0.83558(14) 0.0211(4) Uani 1 1 d . . . . .
C34 C 0.3889(2) 0.30740(16) 0.93311(14) 0.0250(4) Uani 1 1 d . . . . .
H34 H 0.350626 0.331010 0.977706 0.030 Uiso 1 1 calc R U . . .
C35 C 0.5020(2) 0.26072(16) 0.96598(14) 0.0267(4) Uani 1 1 d . . . . .
H35 H 0.540624 0.252614 1.032602 0.032 Uiso 1 1 calc R U . . .
C36 C 0.5590(2) 0.22586(15) 0.90209(14) 0.0237(4) Uani 1 1 d . . . . .
H36 H 0.636135 0.193323 0.925116 0.028 Uiso 1 1 calc R U . . .
C37 C 0.5048(2) 0.23787(14) 0.80480(13) 0.0202(4) Uani 1 1 d . . . . .
C38 C 0.2079(2) 0.37439(16) 0.80389(15) 0.0259(4) Uani 1 1 d . . . . .
H38 H 0.165310 0.362226 0.732900 0.031 Uiso 1 1 calc R U . . .
C39 C 0.1030(2) 0.3390(2) 0.85057(17) 0.0344(5) Uani 1 1 d . . . . .
H39A H 0.087562 0.268993 0.844633 0.052 Uiso 1 1 calc R U . . .
H39B H 0.018345 0.364549 0.818379 0.052 Uiso 1 1 calc R U . . .
H39C H 0.135809 0.360924 0.918568 0.052 Uiso 1 1 calc R U . . .
C40 C 0.2499(2) 0.48216(17) 0.82489(17) 0.0320(5) Uani 1 1 d . . . . .
H40A H 0.295668 0.495762 0.893899 0.048 Uiso 1 1 calc R U . . .
H40B H 0.169754 0.515492 0.804207 0.048 Uiso 1 1 calc R U . . .
H40C H 0.311098 0.504233 0.790019 0.048 Uiso 1 1 calc R U . . .
C41 C 0.5731(2) 0.20205(14) 0.73677(14) 0.0211(4) Uani 1 1 d . . . . .
H41 H 0.516058 0.211433 0.669653 0.025 Uiso 1 1 calc R U . . .
C42 C 0.5897(3) 0.09584(16) 0.74469(18) 0.0336(5) Uani 1 1 d . . . . .
H42A H 0.652090 0.085987 0.808265 0.050 Uiso 1 1 calc R U . . .
H42B H 0.625718 0.074763 0.695336 0.050 Uiso 1 1 calc R U . . .
H42C H 0.502043 0.058742 0.735552 0.050 Uiso 1 1 calc R U . . .
C43 C 0.7114(2) 0.26067(16) 0.75604(16) 0.0277(4) Uani 1 1 d . . . . .
H43A H 0.700219 0.328286 0.747313 0.042 Uiso 1 1 calc R U . . .
H43B H 0.753881 0.237865 0.711158 0.042 Uiso 1 1 calc R U . . .
H43C H 0.768541 0.253293 0.821957 0.042 Uiso 1 1 calc R U . . .
C44 C -0.2216(3) 0.06245(19) 0.06699(19) 0.0425(6) Uani 1 1 d . . . . .
C45 C -0.1408(3) 0.0650(2) 0.0093(2) 0.0505(7) Uani 1 1 d . . . . .
H45 H -0.137705 0.008193 -0.025402 0.061 Uiso 1 1 calc R U . . .
C46 C -0.0638(3) 0.1498(3) 0.0013(2) 0.0556(8) Uani 1 1 d . . . . .
H46 H -0.007803 0.150093 -0.037660 0.067 Uiso 1 1 calc R U . . .
C47 C -0.0692(3) 0.2324(2) 0.0499(2) 0.0530(8) Uani 1 1 d . . . . .
H47 H -0.017660 0.290285 0.044321 0.064 Uiso 1 1 calc R U . . .
C48 C -0.1499(3) 0.2311(2) 0.10668(19) 0.0462(7) Uani 1 1 d . . . . .
H48 H -0.154749 0.288473 0.139688 0.055 Uiso 1 1 calc R U . . .
C49 C -0.2237(3) 0.14714(19) 0.11605(17) 0.0413(6) Uani 1 1 d . . . . .
H49 H -0.277041 0.147237 0.156863 0.050 Uiso 1 1 calc R U . . .
C50 C -0.3041(4) -0.0290(2) 0.0757(3) 0.0632(9) Uani 1 1 d . . . . .
H50A H -0.244169 -0.073150 0.112163 0.095 Uiso 1 1 calc R U . . .
H50B H -0.354911 -0.058404 0.011595 0.095 Uiso 1 1 calc R U . . .
H50C H -0.366833 -0.014964 0.109106 0.095 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
Sr1 N2 2.5292(16) 2_666 ?
Sr1 N1 2.5421(18) . ?
Sr1 N2 2.6792(16) . ?
Sr1 N3 2.6962(18) . ?
Sr1 C6 2.928(2) 2_666 ?
Sr1 C13 2.9598(19) . ?
Sr1 C14 2.997(2) . ?
Sr1 C7 3.048(2) 2_666 ?
Sr1 C12 3.145(2) 2_666 ?
Sr1 C19 3.265(2) . ?
Sr1 Sr1 3.7355(11) 2_666 ?
N1 C5 1.355(2) . ?
N1 C1 1.386(2) . ?
C1 C6 1.411(3) . ?
C1 C2 1.442(3) . ?
N2 C13 1.394(2) . ?
N2 C6 1.450(2) . ?
C2 C3 1.356(3) . ?
C2 H2 0.9500 . ?
N3 C25 1.286(2) . ?
N3 C32 1.446(2) . ?
C3 C4 1.411(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C25 1.487(2) . ?
C6 C7 1.457(2) . ?
C7 C12 1.413(3) . ?
C7 C8 1.425(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.435(3) . ?
C13 C14 1.447(3) . ?
C14 C15 1.394(3) . ?
C14 C19 1.523(3) . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.530(3) . ?
C19 C21 1.524(3) . ?
C19 C20 1.548(3) . ?
C19 H19 1.0000 . ?
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 C24 1.533(3) . ?
C22 C23 1.534(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.502(3) . ?
C26 C27 1.386(3) . ?
C26 C31 1.392(3) . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.404(3) . ?
C32 C33 1.407(3) . ?
C33 C34 1.397(3) . ?
C33 C38 1.518(3) . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C41 1.523(3) . ?
C38 C40 1.530(3) . ?
C38 C39 1.532(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.530(3) . ?
C41 C43 1.535(3) . ?
C41 H41 1.0000 . ?
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 1.388(4) . ?
C44 C49 1.389(4) . ?
C44 C50 1.507(4) . ?
C45 C46 1.400(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.371(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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 Sr1 N1 114.24(6) 2_666 . ?
N2 Sr1 N2 88.40(6) 2_666 . ?
N1 Sr1 N2 64.18(5) . . ?
N2 Sr1 N3 124.60(5) 2_666 . ?
N1 Sr1 N3 63.11(5) . . ?
N2 Sr1 N3 125.73(5) . . ?
N2 Sr1 C6 29.68(5) 2_666 2_666 ?
N1 Sr1 C6 143.27(5) . 2_666 ?
N2 Sr1 C6 98.06(6) . 2_666 ?
N3 Sr1 C6 132.68(5) . 2_666 ?
N2 Sr1 C13 112.38(6) 2_666 . ?
N1 Sr1 C13 68.50(6) . . ?
N2 Sr1 C13 28.06(5) . . ?
N3 Sr1 C13 115.68(5) . . ?
C6 Sr1 C13 111.51(6) 2_666 . ?
N2 Sr1 C14 111.45(6) 2_666 . ?
N1 Sr1 C14 94.73(5) . . ?
N2 Sr1 C14 49.87(5) . . ?
N3 Sr1 C14 123.94(5) . . ?
C6 Sr1 C14 96.70(6) 2_666 . ?
C13 Sr1 C14 28.12(5) . . ?
N2 Sr1 C7 51.58(5) 2_666 2_666 ?
N1 Sr1 C7 159.02(5) . 2_666 ?
N2 Sr1 C7 124.12(5) . 2_666 ?
N3 Sr1 C7 109.80(5) . 2_666 ?
C6 Sr1 C7 28.13(5) 2_666 2_666 ?
C13 Sr1 C7 128.87(5) . 2_666 ?
C14 Sr1 C7 104.88(6) . 2_666 ?
N2 Sr1 C12 58.70(6) 2_666 2_666 ?
N1 Sr1 C12 136.19(6) . 2_666 ?
N2 Sr1 C12 145.38(5) . 2_666 ?
N3 Sr1 C12 85.36(6) . 2_666 ?
C6 Sr1 C12 48.11(6) 2_666 2_666 ?
C13 Sr1 C12 154.99(5) . 2_666 ?
C14 Sr1 C12 128.86(6) . 2_666 ?
C7 Sr1 C12 26.32(5) 2_666 2_666 ?
N2 Sr1 C19 85.87(6) 2_666 . ?
N1 Sr1 C19 116.13(5) . . ?
N2 Sr1 C19 56.20(5) . . ?
N3 Sr1 C19 148.17(5) . . ?
C6 Sr1 C19 68.99(6) 2_666 . ?
C13 Sr1 C19 48.28(5) . . ?
C14 Sr1 C19 27.73(5) . . ?
C7 Sr1 C19 80.68(5) 2_666 . ?
C12 Sr1 C19 106.72(6) 2_666 . ?
N2 Sr1 Sr1 45.80(4) 2_666 2_666 ?
N1 Sr1 Sr1 88.03(5) . 2_666 ?
N2 Sr1 Sr1 42.60(4) . 2_666 ?
N3 Sr1 Sr1 143.45(4) . 2_666 ?
C6 Sr1 Sr1 60.81(4) 2_666 2_666 ?
C13 Sr1 Sr1 67.97(4) . 2_666 ?
C14 Sr1 Sr1 77.60(4) . 2_666 ?
C7 Sr1 Sr1 88.94(4) 2_666 2_666 ?
C12 Sr1 Sr1 103.80(4) 2_666 2_666 ?
C19 Sr1 Sr1 63.40(4) . 2_666 ?
C5 N1 C1 118.82(16) . . ?
C5 N1 Sr1 121.80(12) . . ?
C1 N1 Sr1 118.82(12) . . ?
N1 C1 C6 117.90(16) . . ?
N1 C1 C2 117.86(17) . . ?
C6 C1 C2 124.00(17) . . ?
C13 N2 C6 118.45(15) . . ?
C13 N2 Sr1 149.57(12) . 2_666 ?
C6 N2 Sr1 90.57(11) . 2_666 ?
C13 N2 Sr1 87.23(10) . . ?
C6 N2 Sr1 109.39(11) . . ?
Sr1 N2 Sr1 91.60(6) 2_666 . ?
C3 C2 C1 121.49(17) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C25 N3 C32 119.92(16) . . ?
C25 N3 Sr1 116.32(12) . . ?
C32 N3 Sr1 120.78(12) . . ?
C2 C3 C4 119.85(18) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 117.12(18) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
N1 C5 C4 124.82(17) . . ?
N1 C5 C25 116.29(16) . . ?
C4 C5 C25 118.86(17) . . ?
C1 C6 N2 118.91(15) . . ?
C1 C6 C7 124.53(16) . . ?
N2 C6 C7 116.42(16) . . ?
C1 C6 Sr1 132.16(12) . 2_666 ?
N2 C6 Sr1 59.74(9) . 2_666 ?
C7 C6 Sr1 80.50(10) . 2_666 ?
C12 C7 C8 115.23(17) . . ?
C12 C7 C6 119.82(17) . . ?
C8 C7 C6 124.91(18) . . ?
C12 C7 Sr1 80.70(11) . 2_666 ?
C8 C7 Sr1 117.20(12) . 2_666 ?
C6 C7 Sr1 71.37(10) . 2_666 ?
C9 C8 C7 121.56(19) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 121.58(19) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 118.36(19) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 122.43(19) . . ?
C11 C12 Sr1 121.22(13) . 2_666 ?
C7 C12 Sr1 72.98(10) . 2_666 ?
C11 C12 H12 118.8 . . ?
C7 C12 H12 118.8 . . ?
Sr1 C12 H12 76.4 2_666 . ?
N2 C13 C18 128.07(17) . . ?
N2 C13 C14 116.04(16) . . ?
C18 C13 C14 115.88(17) . . ?
N2 C13 Sr1 64.71(9) . . ?
C18 C13 Sr1 127.23(13) . . ?
C14 C13 Sr1 77.37(11) . . ?
C15 C14 C13 120.58(18) . . ?
C15 C14 C19 119.70(17) . . ?
C13 C14 C19 119.06(17) . . ?
C15 C14 Sr1 117.41(13) . . ?
C13 C14 Sr1 74.51(10) . . ?
C19 C14 Sr1 85.96(11) . . ?
C16 C15 C14 121.69(19) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 117.57(19) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C16 C17 C18 123.43(19) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C13 119.11(18) . . ?
C17 C18 C22 115.70(17) . . ?
C13 C18 C22 124.62(17) . . ?
C14 C19 C21 114.57(17) . . ?
C14 C19 C20 109.50(16) . . ?
C21 C19 C20 108.67(17) . . ?
C14 C19 Sr1 66.30(10) . . ?
C21 C19 Sr1 111.38(13) . . ?
C20 C19 Sr1 137.13(13) . . ?
C14 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
Sr1 C19 H19 44.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 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 . . ?
C18 C22 C24 109.39(18) . . ?
C18 C22 C23 113.10(18) . . ?
C24 C22 C23 110.49(18) . . ?
C18 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C5 119.00(17) . . ?
N3 C25 C26 124.14(17) . . ?
C5 C25 C26 116.71(16) . . ?
C27 C26 C31 119.14(19) . . ?
C27 C26 C25 123.47(18) . . ?
C31 C26 C25 117.31(18) . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C37 C32 C33 121.15(17) . . ?
C37 C32 N3 118.84(17) . . ?
C33 C32 N3 119.72(17) . . ?
C34 C33 C32 117.76(18) . . ?
C34 C33 C38 118.98(18) . . ?
C32 C33 C38 123.23(17) . . ?
C35 C34 C33 121.3(2) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C34 120.13(19) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.69(19) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 118.99(18) . . ?
C36 C37 C41 119.38(18) . . ?
C32 C37 C41 121.61(16) . . ?
C33 C38 C40 110.82(18) . . ?
C33 C38 C39 111.64(18) . . ?
C40 C38 C39 110.77(19) . . ?
C33 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 112.57(18) . . ?
C37 C41 C43 110.10(16) . . ?
C42 C41 C43 109.50(18) . . ?
C37 C41 H41 108.2 . . ?
C42 C41 H41 108.2 . . ?
C43 C41 H41 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 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 C49 117.6(3) . . ?
C45 C44 C50 121.0(3) . . ?
C49 C44 C50 121.4(3) . . ?
C44 C45 C46 121.1(3) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 119.6(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 120.5(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C44 121.3(3) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         0.477
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_Cj1409
_database_code_depnum_ccdc_archive 'CCDC 1994980'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-28 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            'C43 H47 Ca I2 N3'
_chemical_formula_weight         899.71

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'
Ca Ca 0.2262 0.3064 '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      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                   14.0702(10)
_cell_length_b                   19.2310(13)
_cell_length_c                   15.6894(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.232(3)
_cell_angle_gamma                90
_cell_volume                     4096.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7592
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.693
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53326
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_av_R_equivalents  0.1591
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         25.498
_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             7592
_reflns_number_gt                4155
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0559P)²+12.2502P] 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         7592
_refine_ls_number_parameters     463
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
I1 I 0.32580(4) 0.48710(3) 0.14751(4) 0.03394(19) Uani 1 1 d . . . . .
Ca1 Ca 0.36067(12) 0.62341(9) 0.23807(12) 0.0257(4) Uani 1 1 d . . . . .
N1 N 0.3815(5) 0.7451(3) 0.2103(4) 0.0230(16) Uani 1 1 d . . . . .
C1 C 0.3017(6) 0.7843(4) 0.2037(5) 0.0192(18) Uani 1 1 d . . . . .
I2 I 0.36202(5) 0.65922(4) 0.42507(4) 0.0461(2) Uani 1 1 d . . . . .
N2 N 0.2042(4) 0.6845(3) 0.1582(4) 0.0223(16) Uani 1 1 d . . . . .
C2 C 0.3075(5) 0.8515(4) 0.2370(5) 0.0222(19) Uani 1 1 d . . . . .
H2 H 0.249461 0.878258 0.232008 0.027 Uiso 1 1 calc R U . . .
N3 N 0.5364(4) 0.6586(3) 0.2470(4) 0.0211(15) Uani 1 1 d . . . . .
C3 C 0.3993(6) 0.8790(4) 0.2777(6) 0.030(2) Uani 1 1 d . . . . .
H3 H 0.405524 0.924746 0.301378 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4817(6) 0.8384(4) 0.2830(5) 0.025(2) Uani 1 1 d . . . . .
H4 H 0.545610 0.856093 0.309674 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4703(6) 0.7721(4) 0.2492(5) 0.0200(18) Uani 1 1 d . . . . .
C6 C 0.2066(6) 0.7520(4) 0.1583(5) 0.0214(19) Uani 1 1 d . . . . .
C7 C 0.1228(6) 0.7989(4) 0.1143(5) 0.0223(19) Uani 1 1 d . . . . .
C8 C 0.1412(6) 0.8544(4) 0.0625(5) 0.028(2) Uani 1 1 d . . . . .
H8 H 0.205243 0.860711 0.054358 0.034 Uiso 1 1 calc R U . . .
C9 C 0.0665(7) 0.8994(5) 0.0236(6) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.079362 0.937199 -0.010749 0.042 Uiso 1 1 calc R U . . .
C10 C -0.0259(7) 0.8904(5) 0.0339(6) 0.039(2) Uani 1 1 d . . . . .
H10 H -0.077284 0.921426 0.006137 0.047 Uiso 1 1 calc R U . . .
C11 C -0.0450(7) 0.8363(5) 0.0845(7) 0.040(2) Uani 1 1 d . . . . .
H11 H -0.109257 0.830805 0.092357 0.048 Uiso 1 1 calc R U . . .
C12 C 0.0289(6) 0.7898(4) 0.1244(6) 0.032(2) Uani 1 1 d . . . . .
H12 H 0.015028 0.751984 0.158171 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1169(5) 0.6478(4) 0.1057(6) 0.025(2) Uani 1 1 d . . . . .
C14 C 0.0994(5) 0.6445(3) 0.0139(5) 0.025(2) Uani 1 1 d D . . . .
C15 C 0.0181(7) 0.6109(5) -0.0328(7) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.003501 0.610675 -0.095422 0.049 Uiso 1 1 calc R U . . .
C16 C -0.0447(7) 0.5765(5) 0.0083(7) 0.042(3) Uani 1 1 d . . . . .
H16 H -0.100983 0.552451 -0.025533 0.050 Uiso 1 1 calc R U . . .
C17 C -0.0238(6) 0.5781(5) 0.0976(7) 0.040(3) Uani 1 1 d . . . . .
H17 H -0.066639 0.554737 0.125836 0.048 Uiso 1 1 calc R U . . .
C18 C 0.0576(6) 0.6125(4) 0.1493(6) 0.030(2) Uani 1 1 d . . . . .
C19 C 0.1722(10) 0.6787(5) -0.0307(11) 0.033(9) Uani 0.73(4) 1 d D . P A 1
H19 H 0.219113 0.710273 0.010654 0.039 Uiso 0.73(4) 1 calc R U P A 1
C20 C 0.1141(11) 0.7173(11) -0.1134(13) 0.044(5) Uani 0.73(4) 1 d D . P A 1
H20A H 0.160021 0.739383 -0.142422 0.067 Uiso 0.73(4) 1 calc R U P A 1
H20B H 0.072336 0.684248 -0.154117 0.067 Uiso 0.73(4) 1 calc R U P A 1
H20C H 0.072704 0.752979 -0.096527 0.067 Uiso 0.73(4) 1 calc R U P A 1
C21 C 0.226(2) 0.6182(10) -0.0629(15) 0.082(9) Uani 0.73(4) 1 d D . P A 1
H21A H 0.181342 0.595420 -0.113620 0.123 Uiso 0.73(4) 1 calc R U P A 1
H21B H 0.248424 0.584398 -0.015035 0.123 Uiso 0.73(4) 1 calc R U P A 1
H21C H 0.283407 0.636387 -0.080462 0.123 Uiso 0.73(4) 1 calc R U P A 1
C22 C 0.0792(6) 0.6105(5) 0.2494(6) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.136423 0.641920 0.274199 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0080(7) 0.6364(5) 0.2812(6) 0.043(3) Uani 1 1 d . . . . .
H23A H -0.025096 0.683745 0.259403 0.065 Uiso 1 1 calc R U . . .
H23B H 0.009565 0.636431 0.345936 0.065 Uiso 1 1 calc R U . . .
H23C H -0.064662 0.605675 0.258748 0.065 Uiso 1 1 calc R U . . .
C24 C 0.1079(8) 0.5373(5) 0.2839(7) 0.055(3) Uani 1 1 d . . . . .
H24A H 0.049178 0.507661 0.270757 0.083 Uiso 1 1 calc R U . . .
H24B H 0.136716 0.538997 0.347876 0.083 Uiso 1 1 calc R U . . .
H24C H 0.156159 0.518223 0.255129 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5542(6) 0.7236(4) 0.2526(5) 0.0232(19) Uani 1 1 d . . . . .
C26 C 0.6522(6) 0.7576(4) 0.2614(6) 0.0233(19) Uani 1 1 d . . . . .
C27 C 0.6612(6) 0.8082(4) 0.2028(6) 0.028(2) Uani 1 1 d . . . . .
H27 H 0.605029 0.821593 0.157397 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7504(6) 0.8401(5) 0.2084(6) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.755924 0.874654 0.166714 0.043 Uiso 1 1 calc R U . . .
C29 C 0.8300(7) 0.8216(5) 0.2741(7) 0.041(3) Uani 1 1 d . . . . .
H29 H 0.891564 0.843211 0.277318 0.049 Uiso 1 1 calc R U . . .
C30 C 0.8240(6) 0.7718(5) 0.3370(6) 0.035(2) Uani 1 1 d . . . . .
H30 H 0.879930 0.760081 0.383560 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7342(6) 0.7400(4) 0.3295(6) 0.030(2) Uani 1 1 d . . . . .
H31 H 0.728346 0.705693 0.371365 0.036 Uiso 1 1 calc R U . . .
C32 C 0.6156(6) 0.6111(4) 0.2407(6) 0.026(2) Uani 1 1 d . . . . .
C33 C 0.6440(6) 0.6094(4) 0.1623(6) 0.033(2) Uani 1 1 d . . . . .
C34 C 0.7216(7) 0.5631(5) 0.1615(8) 0.046(3) Uani 1 1 d . . . . .
H34 H 0.744304 0.559545 0.109755 0.055 Uiso 1 1 calc R U . . .
C35 C 0.7646(7) 0.5237(5) 0.2331(8) 0.046(3) Uani 1 1 d . . . . .
H35 H 0.817570 0.493770 0.230510 0.055 Uiso 1 1 calc R U . . .
C36 C 0.7335(6) 0.5259(4) 0.3093(8) 0.044(3) Uani 1 1 d . . . . .
H36 H 0.764999 0.497695 0.358347 0.053 Uiso 1 1 calc R U . . .
C37 C 0.6571(6) 0.5686(4) 0.3148(6) 0.029(2) Uani 1 1 d . . . . .
C38 C 0.5953(7) 0.6497(5) 0.0822(6) 0.039(2) Uani 1 1 d . . . . .
H38 H 0.559061 0.688845 0.101463 0.047 Uiso 1 1 calc R U . . .
C39 C 0.6647(8) 0.6815(5) 0.0333(7) 0.056(3) Uani 1 1 d . . . . .
H39A H 0.719554 0.704327 0.075712 0.084 Uiso 1 1 calc R U . . .
H39B H 0.628983 0.715830 -0.009373 0.084 Uiso 1 1 calc R U . . .
H39C H 0.690453 0.644867 0.002086 0.084 Uiso 1 1 calc R U . . .
C40 C 0.5192(8) 0.6044(7) 0.0201(7) 0.068(4) Uani 1 1 d . . . . .
H40A H 0.552657 0.569312 -0.006805 0.103 Uiso 1 1 calc R U . . .
H40B H 0.477505 0.633408 -0.026249 0.103 Uiso 1 1 calc R U . . .
H40C H 0.478243 0.581254 0.053404 0.103 Uiso 1 1 calc R U . . .
C41 C 0.6137(6) 0.5666(5) 0.3931(6) 0.037(2) Uani 1 1 d . . . . .
H41 H 0.571532 0.608844 0.390057 0.044 Uiso 1 1 calc R U . . .
C42 C 0.6885(8) 0.5668(6) 0.4819(7) 0.058(3) Uani 1 1 d . . . . .
H42A H 0.728733 0.524610 0.488103 0.086 Uiso 1 1 calc R U . . .
H42B H 0.654301 0.568220 0.528865 0.086 Uiso 1 1 calc R U . . .
H42C H 0.730929 0.607793 0.486464 0.086 Uiso 1 1 calc R U . . .
C43 C 0.5466(8) 0.5022(5) 0.3879(6) 0.049(3) Uani 1 1 d . . . . .
H43A H 0.500702 0.499489 0.329013 0.074 Uiso 1 1 calc R U . . .
H43B H 0.509374 0.506140 0.432454 0.074 Uiso 1 1 calc R U . . .
H43C H 0.587200 0.460049 0.399046 0.074 Uiso 1 1 calc R U . . .
C19A C 0.1647(19) 0.6760(9) -0.041(2) 0.03(3) Uiso 0.27(4) 1 d D . P A 2
H19A H 0.177663 0.723697 -0.014916 0.034 Uiso 0.27(4) 1 calc R U P A 2
C20A C 0.126(3) 0.692(3) -0.140(2) 0.034(13) Uiso 0.27(4) 1 d D . P A 2
H20D H 0.179775 0.711891 -0.161850 0.051 Uiso 0.27(4) 1 calc R U P A 2
H20E H 0.102677 0.649256 -0.172301 0.051 Uiso 0.27(4) 1 calc R U P A 2
H20F H 0.072172 0.725736 -0.149163 0.051 Uiso 0.27(4) 1 calc R U P A 2
C21A C 0.2697(16) 0.646(2) -0.022(3) 0.030(11) Uiso 0.27(4) 1 d D . P A 2
H21D H 0.305831 0.656778 0.039333 0.045 Uiso 0.27(4) 1 calc R U P A 2
H21E H 0.304138 0.665806 -0.062454 0.045 Uiso 0.27(4) 1 calc R U P A 2
H21F H 0.265939 0.595055 -0.029133 0.045 Uiso 0.27(4) 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
I1 Ca1 2.9605(18) . ?
Ca1 N1 2.411(6) . ?
Ca1 N2 2.520(6) . ?
Ca1 N3 2.531(6) . ?
Ca1 I2 3.0089(19) . ?
Ca1 C1 3.212(8) . ?
Ca1 C5 3.232(8) . ?
N1 C1 1.333(9) . ?
N1 C5 1.343(9) . ?
C1 C2 1.389(10) . ?
C1 C6 1.478(11) . ?
N2 C6 1.298(10) . ?
N2 C13 1.468(10) . ?
C2 C3 1.387(11) . ?
C2 H2 0.9500 . ?
N3 C25 1.274(9) . ?
N3 C32 1.465(10) . ?
C3 C4 1.382(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(11) . ?
C4 H4 0.9500 . ?
C5 C25 1.495(11) . ?
C6 C7 1.502(11) . ?
C7 C12 1.381(11) . ?
C7 C8 1.406(11) . ?
C8 C9 1.376(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.387(11) . ?
C13 C14 1.396(11) . ?
C14 C15 1.350(11) . ?
C14 C19 1.533(7) . ?
C14 C19A 1.539(8) . ?
C15 C16 1.390(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.354(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(12) . ?
C17 H17 0.9500 . ?
C18 C22 1.520(12) . ?
C19 C20 1.531(8) . ?
C19 C21 1.547(8) . ?
C19 H19 1.0000 . ?
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 C24 1.523(12) . ?
C22 C23 1.526(12) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.499(11) . ?
C26 C27 1.367(11) . ?
C26 C31 1.394(11) . ?
C27 C28 1.378(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.355(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(11) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.390(12) . ?
C32 C37 1.415(12) . ?
C33 C34 1.411(12) . ?
C33 C38 1.483(12) . ?
C34 C35 1.359(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(11) . ?
C36 H36 0.9500 . ?
C37 C41 1.509(12) . ?
C38 C40 1.518(13) . ?
C38 C39 1.520(12) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.510(12) . ?
C41 C43 1.547(12) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C19A C20A 1.539(8) . ?
C19A C21A 1.543(8) . ?
C19A H19A 1.0000 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 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 Ca1 N2 65.8(2) . . ?
N1 Ca1 N3 65.6(2) . . ?
N2 Ca1 N3 128.0(2) . . ?
N1 Ca1 I1 141.71(17) . . ?
N2 Ca1 I1 99.29(16) . . ?
N3 Ca1 I1 107.43(15) . . ?
N1 Ca1 I2 89.09(16) . . ?
N2 Ca1 I2 99.13(15) . . ?
N3 Ca1 I2 97.42(15) . . ?
I1 Ca1 I2 128.93(6) . . ?
N1 Ca1 C1 22.09(19) . . ?
N2 Ca1 C1 46.7(2) . . ?
N3 Ca1 C1 87.5(2) . . ?
I1 Ca1 C1 140.31(15) . . ?
I2 Ca1 C1 83.01(14) . . ?
N1 Ca1 C5 22.0(2) . . ?
N2 Ca1 C5 87.5(2) . . ?
N3 Ca1 C5 46.8(2) . . ?
I1 Ca1 C5 145.70(15) . . ?
I2 Ca1 C5 82.18(14) . . ?
C1 Ca1 C5 41.86(19) . . ?
C1 N1 C5 118.6(7) . . ?
C1 N1 Ca1 115.0(5) . . ?
C5 N1 Ca1 115.9(5) . . ?
N1 C1 C2 122.2(7) . . ?
N1 C1 C6 115.9(6) . . ?
C2 C1 C6 121.9(7) . . ?
N1 C1 Ca1 42.9(4) . . ?
C2 C1 Ca1 147.9(6) . . ?
C6 C1 Ca1 80.6(4) . . ?
C6 N2 C13 120.0(7) . . ?
C6 N2 Ca1 116.5(5) . . ?
C13 N2 Ca1 123.2(5) . . ?
C3 C2 C1 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C25 N3 C32 118.5(7) . . ?
C25 N3 Ca1 116.0(5) . . ?
C32 N3 Ca1 125.4(5) . . ?
C4 C3 C2 118.5(8) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 119.4(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 122.4(7) . . ?
N1 C5 C25 114.0(7) . . ?
C4 C5 C25 123.7(7) . . ?
N1 C5 Ca1 42.2(4) . . ?
C4 C5 Ca1 148.0(6) . . ?
C25 C5 Ca1 79.1(4) . . ?
N2 C6 C1 116.2(7) . . ?
N2 C6 C7 125.7(7) . . ?
C1 C6 C7 118.2(7) . . ?
C12 C7 C8 119.3(7) . . ?
C12 C7 C6 122.0(7) . . ?
C8 C7 C6 118.6(7) . . ?
C9 C8 C7 119.9(8) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.6(8) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.1(9) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.6(8) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 119.4(8) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C18 C13 C14 121.3(7) . . ?
C18 C13 N2 118.7(7) . . ?
C14 C13 N2 119.7(7) . . ?
C15 C14 C13 118.4(7) . . ?
C15 C14 C19 122.0(10) . . ?
C13 C14 C19 119.6(9) . . ?
C15 C14 C19A 115.5(17) . . ?
C13 C14 C19A 126.1(17) . . ?
C14 C15 C16 121.8(9) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 118.5(9) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 122.5(9) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C13 117.2(8) . . ?
C17 C18 C22 120.2(8) . . ?
C13 C18 C22 122.6(7) . . ?
C20 C19 C14 108.9(11) . . ?
C20 C19 C21 106.7(13) . . ?
C14 C19 C21 105.8(10) . . ?
C20 C19 H19 111.7 . . ?
C14 C19 H19 111.7 . . ?
C21 C19 H19 111.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 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 . . ?
C18 C22 C24 110.7(8) . . ?
C18 C22 C23 111.8(8) . . ?
C24 C22 C23 110.2(8) . . ?
C18 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C5 118.1(7) . . ?
N3 C25 C26 126.4(7) . . ?
C5 C25 C26 115.5(7) . . ?
C27 C26 C31 118.9(8) . . ?
C27 C26 C25 119.6(7) . . ?
C31 C26 C25 121.5(8) . . ?
C26 C27 C28 121.2(8) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 119.3(9) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 121.8(8) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C31 C30 C29 118.0(9) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C26 120.9(9) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C33 C32 C37 124.1(8) . . ?
C33 C32 N3 118.3(7) . . ?
C37 C32 N3 117.6(7) . . ?
C32 C33 C34 115.2(9) . . ?
C32 C33 C38 124.2(8) . . ?
C34 C33 C38 120.5(9) . . ?
C35 C34 C33 121.5(10) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 121.7(9) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 120.3(10) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C32 117.1(9) . . ?
C36 C37 C41 121.7(9) . . ?
C32 C37 C41 121.0(7) . . ?
C33 C38 C40 109.6(8) . . ?
C33 C38 C39 115.1(9) . . ?
C40 C38 C39 110.2(8) . . ?
C33 C38 H38 107.2 . . ?
C40 C38 H38 107.2 . . ?
C39 C38 H38 107.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 114.7(8) . . ?
C37 C41 C43 110.5(8) . . ?
C42 C41 C43 108.6(8) . . ?
C37 C41 H41 107.6 . . ?
C42 C41 H41 107.6 . . ?
C43 C41 H41 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 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 . . ?
C20A C19A C14 123(3) . . ?
C20A C19A C21A 110(2) . . ?
C14 C19A C21A 115.0(19) . . ?
C20A C19A H19A 101.8 . . ?
C14 C19A H19A 101.8 . . ?
C21A C19A H19A 101.8 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?

_refine_diff_density_max         2.286
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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_Cj1408
_database_code_depnum_ccdc_archive 'CCDC 1994984'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-28 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            'C47 H57 Mg N3 O'
_chemical_formula_weight         704.26

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

_space_group_crystal_system      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                   8.3980(17)
_cell_length_b                   27.960(6)
_cell_length_c                   17.207(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.17(3)
_cell_angle_gamma                90
_cell_volume                     3963.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7342
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.999
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.987
_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            54934
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.915
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7342
_reflns_number_gt                5895
_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       '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)+(0.0581P)²+1.7926P] 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         7342
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 0.72182(7) 0.70183(2) 0.29755(3) 0.01697(14) Uani 1 1 d . . . . .
O1 O 0.95444(14) 0.69274(4) 0.35933(7) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.54248(17) 0.71219(5) 0.20739(8) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.4752(2) 0.75739(6) 0.19613(9) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.68365(16) 0.77683(5) 0.30497(8) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.3300(2) 0.76393(6) 0.14172(10) 0.0185(3) Uani 1 1 d . . . . .
H2 H 0.282446 0.794832 0.134178 0.022 Uiso 1 1 calc R U . . .
N3 N 0.64046(16) 0.63010(5) 0.26674(8) 0.0177(3) Uani 1 1 d . . . . .
C3 C 0.2551(2) 0.72531(6) 0.09870(10) 0.0191(3) Uani 1 1 d . . . . .
H3 H 0.160230 0.730124 0.059372 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3194(2) 0.67948(6) 0.11326(10) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.267157 0.652777 0.085065 0.022 Uiso 1 1 calc R U . . .
C5 C 0.46105(19) 0.67332(6) 0.16965(9) 0.0167(3) Uani 1 1 d . . . . .
C6 C 0.5565(2) 0.79302(6) 0.24870(9) 0.0164(3) Uani 1 1 d . . . . .
C7 C 0.4951(2) 0.84273(6) 0.24381(10) 0.0187(3) Uani 1 1 d . . . . .
C8 C 0.4714(2) 0.86779(7) 0.31131(11) 0.0232(4) Uani 1 1 d . . . . .
H8 H 0.500372 0.853248 0.361974 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4062(2) 0.91339(7) 0.30504(12) 0.0298(4) Uani 1 1 d . . . . .
H9 H 0.390308 0.929642 0.351412 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3638(2) 0.93575(7) 0.23184(12) 0.0319(5) Uani 1 1 d . . . . .
H10 H 0.318332 0.966968 0.227882 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3887(2) 0.91191(7) 0.16491(12) 0.0291(4) Uani 1 1 d . . . . .
H11 H 0.360350 0.926861 0.114549 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4548(2) 0.86632(6) 0.17073(11) 0.0234(4) Uani 1 1 d . . . . .
H12 H 0.473253 0.850729 0.124211 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7800(2) 0.81081(6) 0.35512(10) 0.0180(3) Uani 1 1 d . . . . .
C14 C 0.8682(2) 0.84710(6) 0.32420(10) 0.0198(4) Uani 1 1 d . . . . .
C15 C 0.9631(2) 0.87828(7) 0.37733(11) 0.0252(4) Uani 1 1 d . . . . .
H15 H 1.023117 0.902597 0.357288 0.030 Uiso 1 1 calc R U . . .
C16 C 0.9723(2) 0.87485(7) 0.45803(11) 0.0283(4) Uani 1 1 d . . . . .
H16 H 1.034862 0.897233 0.492727 0.034 Uiso 1 1 calc R U . . .
C17 C 0.8896(2) 0.83851(7) 0.48821(11) 0.0257(4) Uani 1 1 d . . . . .
H17 H 0.897690 0.835880 0.543878 0.031 Uiso 1 1 calc R U . . .
C18 C 0.7950(2) 0.80580(6) 0.43833(10) 0.0206(4) Uani 1 1 d . . . . .
C19 C 0.8715(2) 0.85211(6) 0.23613(10) 0.0218(4) Uani 1 1 d . . . . .
H19 H 0.780086 0.832652 0.205969 0.026 Uiso 1 1 calc R U . . .
C20 C 0.8470(3) 0.90388(7) 0.20743(12) 0.0304(4) Uani 1 1 d . . . . .
H20A H 0.746085 0.916389 0.220140 0.046 Uiso 1 1 calc R U . . .
H20B H 0.840685 0.905002 0.149990 0.046 Uiso 1 1 calc R U . . .
H20C H 0.938625 0.923407 0.233790 0.046 Uiso 1 1 calc R U . . .
C21 C 1.0296(2) 0.83278(8) 0.21667(12) 0.0313(4) Uani 1 1 d . . . . .
H21A H 1.122019 0.848906 0.249847 0.047 Uiso 1 1 calc R U . . .
H21B H 1.031251 0.838750 0.160714 0.047 Uiso 1 1 calc R U . . .
H21C H 1.036703 0.798300 0.226978 0.047 Uiso 1 1 calc R U . . .
C22 C 0.7076(2) 0.76548(7) 0.47279(10) 0.0238(4) Uani 1 1 d . . . . .
H22 H 0.724171 0.735766 0.443000 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5250(2) 0.77352(8) 0.46067(12) 0.0321(4) Uani 1 1 d . . . . .
H23A H 0.503291 0.802793 0.488184 0.048 Uiso 1 1 calc R U . . .
H23B H 0.474191 0.746240 0.482091 0.048 Uiso 1 1 calc R U . . .
H23C H 0.479968 0.776707 0.403952 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7730(3) 0.75510(8) 0.56061(11) 0.0337(5) Uani 1 1 d . . . . .
H24A H 0.891002 0.750861 0.569358 0.051 Uiso 1 1 calc R U . . .
H24B H 0.722745 0.725851 0.575990 0.051 Uiso 1 1 calc R U . . .
H24C H 0.747221 0.781942 0.592638 0.051 Uiso 1 1 calc R U . . .
C25 C 0.52391(19) 0.62793(6) 0.19982(10) 0.0177(3) Uani 1 1 d . . . . .
C26 C 0.4592(2) 0.58332(6) 0.15979(10) 0.0192(4) Uani 1 1 d . . . . .
C27 C 0.4424(2) 0.57890(7) 0.07738(11) 0.0250(4) Uani 1 1 d . . . . .
H27 H 0.481291 0.603698 0.048232 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3699(2) 0.53895(7) 0.03778(12) 0.0313(4) Uani 1 1 d . . . . .
H28 H 0.357533 0.536965 -0.018183 0.038 Uiso 1 1 calc R U . . .
C29 C 0.3155(2) 0.50190(7) 0.07928(12) 0.0323(5) Uani 1 1 d . . . . .
H29 H 0.264839 0.474678 0.052051 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3357(2) 0.50500(7) 0.16070(12) 0.0284(4) Uani 1 1 d . . . . .
H30 H 0.300153 0.479484 0.189568 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4071(2) 0.54482(6) 0.20071(11) 0.0224(4) Uani 1 1 d . . . . .
H31 H 0.421101 0.546096 0.256798 0.027 Uiso 1 1 calc R U . . .
C32 C 0.7131(2) 0.58753(6) 0.30296(10) 0.0184(3) Uani 1 1 d . . . . .
C33 C 0.8362(2) 0.56396(6) 0.27255(10) 0.0200(4) Uani 1 1 d . . . . .
C34 C 0.9290(2) 0.52955(6) 0.31995(11) 0.0235(4) Uani 1 1 d . . . . .
H34 H 1.015837 0.514437 0.301379 0.028 Uiso 1 1 calc R U . . .
C35 C 0.8976(2) 0.51695(7) 0.39329(11) 0.0270(4) Uani 1 1 d . . . . .
H35 H 0.964653 0.494310 0.425380 0.032 Uiso 1 1 calc R U . . .
C36 C 0.7675(2) 0.53760(7) 0.41965(11) 0.0256(4) Uani 1 1 d . . . . .
H36 H 0.742892 0.527816 0.468863 0.031 Uiso 1 1 calc R U . . .
C37 C 0.6723(2) 0.57251(6) 0.37495(10) 0.0213(4) Uani 1 1 d . . . . .
C38 C 0.8733(2) 0.57618(6) 0.19192(10) 0.0223(4) Uani 1 1 d . . . . .
H38 H 0.785975 0.598112 0.164720 0.027 Uiso 1 1 calc R U . . .
C39 C 1.0342(2) 0.60253(8) 0.19996(12) 0.0320(4) Uani 1 1 d . . . . .
H39A H 1.026947 0.633277 0.226411 0.048 Uiso 1 1 calc R U . . .
H39B H 1.058508 0.608094 0.147254 0.048 Uiso 1 1 calc R U . . .
H39C H 1.120672 0.583201 0.231411 0.048 Uiso 1 1 calc R U . . .
C40 C 0.8705(3) 0.53141(8) 0.14061(12) 0.0352(5) Uani 1 1 d . . . . .
H40A H 0.956440 0.509470 0.165388 0.053 Uiso 1 1 calc R U . . .
H40B H 0.888226 0.540504 0.087944 0.053 Uiso 1 1 calc R U . . .
H40C H 0.764852 0.515575 0.135605 0.053 Uiso 1 1 calc R U . . .
C41 C 0.5282(2) 0.59484(7) 0.40341(11) 0.0276(4) Uani 1 1 d . . . . .
H41 H 0.459332 0.611126 0.357017 0.033 Uiso 1 1 calc R U . . .
C42 C 0.5838(3) 0.63273(8) 0.46655(12) 0.0403(5) Uani 1 1 d . . . . .
H42A H 0.650309 0.617691 0.513233 0.060 Uiso 1 1 calc R U . . .
H42B H 0.488702 0.647789 0.481512 0.060 Uiso 1 1 calc R U . . .
H42C H 0.647972 0.657056 0.445506 0.060 Uiso 1 1 calc R U . . .
C43 C 0.4220(3) 0.55703(8) 0.43409(14) 0.0399(5) Uani 1 1 d . . . . .
H43A H 0.483057 0.542600 0.482746 0.060 Uiso 1 1 calc R U . . .
H43B H 0.391617 0.532154 0.393822 0.060 Uiso 1 1 calc R U . . .
H43C H 0.323748 0.572283 0.445214 0.060 Uiso 1 1 calc R U . . .
C44 C 1.0763(2) 0.72992(7) 0.35714(12) 0.0262(4) Uani 1 1 d . . . . .
H44A H 1.128986 0.738030 0.412122 0.031 Uiso 1 1 calc R U . . .
H44B H 1.021131 0.759047 0.332643 0.031 Uiso 1 1 calc R U . . .
C45 C 1.2043(3) 0.71567(8) 0.31215(13) 0.0363(5) Uani 1 1 d . . . . .
H45A H 1.270216 0.689836 0.340396 0.054 Uiso 1 1 calc R U . . .
H45B H 1.273776 0.743252 0.307369 0.054 Uiso 1 1 calc R U . . .
H45C H 1.152778 0.704600 0.259205 0.054 Uiso 1 1 calc R U . . .
C46 C 1.0198(2) 0.65068(7) 0.40413(11) 0.0256(4) Uani 1 1 d . . . . .
H46A H 1.111867 0.638166 0.381979 0.031 Uiso 1 1 calc R U . . .
H46B H 0.935036 0.625599 0.397713 0.031 Uiso 1 1 calc R U . . .
C47 C 1.0764(3) 0.66044(9) 0.49022(13) 0.0464(6) Uani 1 1 d . . . . .
H47A H 1.170543 0.681848 0.497525 0.070 Uiso 1 1 calc R U . . .
H47B H 1.107133 0.630293 0.518178 0.070 Uiso 1 1 calc R U . . .
H47C H 0.988811 0.675597 0.511568 0.070 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 1.9631(16) . ?
Mg1 O1 2.0510(14) . ?
Mg1 N2 2.1289(16) . ?
Mg1 N3 2.1518(16) . ?
O1 C46 1.454(2) . ?
O1 C44 1.465(2) . ?
N1 C5 1.378(2) . ?
N1 C1 1.383(2) . ?
C1 C2 1.398(2) . ?
C1 C6 1.428(2) . ?
N2 C6 1.372(2) . ?
N2 C13 1.425(2) . ?
C2 C3 1.389(2) . ?
C2 H2 0.9500 . ?
N3 C25 1.360(2) . ?
N3 C32 1.425(2) . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C25 1.433(2) . ?
C6 C7 1.479(2) . ?
C7 C12 1.402(2) . ?
C7 C8 1.404(2) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.419(2) . ?
C13 C18 1.420(2) . ?
C14 C15 1.396(2) . ?
C14 C19 1.527(2) . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.527(3) . ?
C19 C21 1.529(3) . ?
C19 C20 1.530(3) . ?
C19 H19 1.0000 . ?
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 1.524(3) . ?
C22 C24 1.532(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.477(2) . ?
C26 C31 1.402(2) . ?
C26 C27 1.403(3) . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.409(2) . ?
C32 C37 1.412(2) . ?
C33 C34 1.397(2) . ?
C33 C38 1.519(2) . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(3) . ?
C36 H36 0.9500 . ?
C37 C41 1.524(3) . ?
C38 C39 1.521(3) . ?
C38 C40 1.529(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.524(3) . ?
C41 C43 1.541(3) . ?
C41 H41 1.0000 . ?
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 1.495(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.491(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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 O1 159.36(6) . . ?
N1 Mg1 N2 78.50(6) . . ?
O1 Mg1 N2 103.32(6) . . ?
N1 Mg1 N3 77.56(6) . . ?
O1 Mg1 N3 103.72(6) . . ?
N2 Mg1 N3 152.69(6) . . ?
C46 O1 C44 113.20(13) . . ?
C46 O1 Mg1 126.78(10) . . ?
C44 O1 Mg1 119.93(11) . . ?
C5 N1 C1 120.19(14) . . ?
C5 N1 Mg1 119.39(11) . . ?
C1 N1 Mg1 118.41(11) . . ?
N1 C1 C2 119.55(15) . . ?
N1 C1 C6 114.62(14) . . ?
C2 C1 C6 125.54(15) . . ?
C6 N2 C13 118.71(14) . . ?
C6 N2 Mg1 112.85(11) . . ?
C13 N2 Mg1 128.20(11) . . ?
C3 C2 C1 120.07(16) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C25 N3 C32 120.66(14) . . ?
C25 N3 Mg1 113.08(11) . . ?
C32 N3 Mg1 125.61(11) . . ?
C2 C3 C4 119.97(15) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.17(15) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 120.66(15) . . ?
N1 C5 C25 114.42(14) . . ?
C4 C5 C25 124.55(15) . . ?
N2 C6 C1 115.38(15) . . ?
N2 C6 C7 124.43(15) . . ?
C1 C6 C7 120.05(14) . . ?
C12 C7 C8 117.32(16) . . ?
C12 C7 C6 120.93(15) . . ?
C8 C7 C6 121.73(16) . . ?
C9 C8 C7 120.88(17) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.90(18) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 119.02(18) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 120.45(18) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 121.40(17) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C14 C13 C18 119.84(15) . . ?
C14 C13 N2 121.74(15) . . ?
C18 C13 N2 118.29(15) . . ?
C15 C14 C13 118.32(16) . . ?
C15 C14 C19 118.35(16) . . ?
C13 C14 C19 123.26(15) . . ?
C16 C15 C14 121.98(17) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 119.56(17) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 121.17(17) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 119.03(17) . . ?
C17 C18 C22 120.37(16) . . ?
C13 C18 C22 120.60(15) . . ?
C14 C19 C21 111.58(15) . . ?
C14 C19 C20 112.32(15) . . ?
C21 C19 C20 109.36(16) . . ?
C14 C19 H19 107.8 . . ?
C21 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 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 . . ?
C23 C22 C18 112.65(15) . . ?
C23 C22 C24 108.80(16) . . ?
C18 C22 C24 114.53(16) . . ?
C23 C22 H22 106.8 . . ?
C18 C22 H22 106.8 . . ?
C24 C22 H22 106.8 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C5 114.93(15) . . ?
N3 C25 C26 124.87(15) . . ?
C5 C25 C26 120.18(15) . . ?
C31 C26 C27 117.38(16) . . ?
C31 C26 C25 122.47(16) . . ?
C27 C26 C25 120.12(16) . . ?
C28 C27 C26 121.09(18) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 120.44(18) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 119.21(18) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.79(18) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C26 121.03(17) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C33 C32 C37 120.46(16) . . ?
C33 C32 N3 120.73(15) . . ?
C37 C32 N3 118.43(15) . . ?
C34 C33 C32 118.15(16) . . ?
C34 C33 C38 119.86(16) . . ?
C32 C33 C38 121.96(15) . . ?
C35 C34 C33 121.60(17) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 119.58(17) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C37 120.97(17) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C32 118.78(17) . . ?
C36 C37 C41 121.03(16) . . ?
C32 C37 C41 120.19(16) . . ?
C33 C38 C39 111.21(15) . . ?
C33 C38 C40 111.11(15) . . ?
C39 C38 C40 111.31(16) . . ?
C33 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C37 111.16(17) . . ?
C42 C41 C43 110.50(17) . . ?
C37 C41 C43 112.16(16) . . ?
C42 C41 H41 107.6 . . ?
C37 C41 H41 107.6 . . ?
C43 C41 H41 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 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 . . ?
O1 C44 C45 113.60(16) . . ?
O1 C44 H44A 108.8 . . ?
C45 C44 H44A 108.8 . . ?
O1 C44 H44B 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
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 . . ?
O1 C46 C47 113.20(16) . . ?
O1 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
O1 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.8 . . ?
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 . . ?

_refine_diff_density_max         0.182
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_Cj1414
_database_code_depnum_ccdc_archive 'CCDC 1994981'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-28 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            'C100 H110 Ba2 N6'
_chemical_formula_weight         1670.61

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'
Ba Ba -0.3244 2.2819 '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                   10.538(2)
_cell_length_b                   14.140(3)
_cell_length_c                   14.454(3)
_cell_angle_alpha                87.98(3)
_cell_angle_beta                 75.31(3)
_cell_angle_gamma                85.85(3)
_cell_volume                     2077.5(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9458
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.25

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.993
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_T_max  0.987
_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            36107
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.915
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9458
_reflns_number_gt                8781
_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       '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)+(0.0345P)²+2.4027P] 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         9458
_refine_ls_number_parameters     526
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.067
_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
Ba1 Ba 0.49213(2) 0.58867(2) 0.39143(2) 0.01234(5) Uani 1 1 d . . . . .
N1 N 0.27796(18) 0.67265(12) 0.51530(13) 0.0147(3) Uani 1 1 d . . . . .
C1 C 0.2525(2) 0.64757(15) 0.61139(16) 0.0152(4) Uani 1 1 d . . . . .
N2 N 0.48911(17) 0.60177(12) 0.58611(13) 0.0141(3) Uani 1 1 d . . . . .
C2 C 0.1249(2) 0.67542(16) 0.67174(16) 0.0191(4) Uani 1 1 d . . . . .
H2 H 0.105207 0.658750 0.737858 0.023 Uiso 1 1 calc R U . . .
N3 N 0.29820(18) 0.69584(13) 0.32012(13) 0.0153(3) Uani 1 1 d . . . . .
C3 C 0.0319(2) 0.72513(16) 0.63594(17) 0.0201(4) Uani 1 1 d . . . . .
H3 H -0.052713 0.740997 0.676411 0.024 Uiso 1 1 calc R U . . .
C4 C 0.0615(2) 0.75299(16) 0.53851(16) 0.0190(4) Uani 1 1 d . . . . .
H4 H -0.000728 0.789434 0.512333 0.023 Uiso 1 1 calc R U . . .
C5 C 0.1842(2) 0.72529(15) 0.48300(16) 0.0155(4) Uani 1 1 d . . . . .
C6 C 0.3564(2) 0.60419(14) 0.64638(16) 0.0153(4) Uani 1 1 d . . . . .
C7 C 0.3437(2) 0.56567(15) 0.74277(16) 0.0156(4) Uani 1 1 d . . . . .
C8 C 0.2304(2) 0.52454(16) 0.80084(16) 0.0188(4) Uani 1 1 d . . . . .
H8 H 0.152132 0.527387 0.779338 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2311(2) 0.48037(17) 0.88808(17) 0.0214(5) Uani 1 1 d . . . . .
H9 H 0.152992 0.454859 0.925399 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3438(2) 0.47271(17) 0.92196(17) 0.0231(5) Uani 1 1 d . . . . .
H10 H 0.344418 0.440189 0.980511 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4551(2) 0.51359(17) 0.86833(17) 0.0211(4) Uani 1 1 d . . . . .
H11 H 0.532370 0.510097 0.891032 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4554(2) 0.55974(16) 0.78164(16) 0.0183(4) Uani 1 1 d . . . . .
H12 H 0.532761 0.588252 0.747231 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5541(2) 0.68364(15) 0.56079(16) 0.0160(4) Uani 1 1 d . . . . .
C14 C 0.5087(2) 0.77967(16) 0.59003(17) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.5778(3) 0.85470(17) 0.5412(2) 0.0274(5) Uani 1 1 d . . . . .
H15 H 0.543698 0.917568 0.557924 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6928(3) 0.84262(18) 0.4700(2) 0.0287(5) Uani 1 1 d . . . . .
H16 H 0.733487 0.895456 0.435427 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7472(2) 0.75098(17) 0.45049(18) 0.0232(5) Uani 1 1 d . . . . .
H17 H 0.830376 0.741378 0.406073 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6819(2) 0.67237(15) 0.49498(16) 0.0167(4) Uani 1 1 d . . . . .
C19 C 0.4024(3) 0.80516(17) 0.68055(19) 0.0247(5) Uani 1 1 d . . . . .
H19 H 0.356777 0.746331 0.705191 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4678(3) 0.83689(19) 0.7568(2) 0.0351(6) Uani 1 1 d . . . . .
H20A H 0.526476 0.784844 0.771686 0.053 Uiso 1 1 calc R U . . .
H20B H 0.399989 0.854238 0.814894 0.053 Uiso 1 1 calc R U . . .
H20C H 0.518725 0.891849 0.732551 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2986(3) 0.88032(19) 0.6635(2) 0.0329(6) Uani 1 1 d . . . . .
H21A H 0.341161 0.938259 0.637298 0.049 Uiso 1 1 calc R U . . .
H21B H 0.234188 0.894336 0.724161 0.049 Uiso 1 1 calc R U . . .
H21C H 0.254029 0.856564 0.618032 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7553(2) 0.57464(16) 0.48433(17) 0.0184(4) Uani 1 1 d . . . . .
H22 H 0.694277 0.528361 0.472032 0.022 Uiso 1 1 calc R U . . .
C23 C 0.7906(2) 0.54457(17) 0.57804(18) 0.0212(5) Uani 1 1 d . . . . .
H23A H 0.826864 0.478592 0.573789 0.032 Uiso 1 1 calc R U . . .
H23B H 0.711512 0.550254 0.631123 0.032 Uiso 1 1 calc R U . . .
H23C H 0.856153 0.585617 0.589166 0.032 Uiso 1 1 calc R U . . .
C24 C 0.8795(2) 0.56787(19) 0.40247(18) 0.0257(5) Uani 1 1 d . . . . .
H24A H 0.857938 0.589012 0.342644 0.039 Uiso 1 1 calc R U . . .
H24B H 0.915999 0.501977 0.396549 0.039 Uiso 1 1 calc R U . . .
H24C H 0.944395 0.608276 0.415631 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2178(2) 0.75185(15) 0.37905(16) 0.0158(4) Uani 1 1 d . . . . .
C26 C 0.1579(2) 0.84492(16) 0.35315(16) 0.0185(4) Uani 1 1 d . . . . .
C27 C 0.1893(3) 0.92704(18) 0.3911(2) 0.0297(6) Uani 1 1 d . . . . .
H27 H 0.246855 0.922605 0.432376 0.036 Uiso 1 1 calc R U . . .
C28 C 0.1364(3) 1.01523(18) 0.3687(2) 0.0344(6) Uani 1 1 d . . . . .
H28 H 0.160723 1.071090 0.392616 0.041 Uiso 1 1 calc R U . . .
C29 C 0.0487(3) 1.02194(18) 0.3117(2) 0.0313(6) Uani 1 1 d . . . . .
H29 H 0.011556 1.082242 0.297571 0.038 Uiso 1 1 calc R U . . .
C30 C 0.0151(3) 0.9411(2) 0.2754(2) 0.0341(6) Uani 1 1 d . . . . .
H30 H -0.046023 0.945697 0.236922 0.041 Uiso 1 1 calc R U . . .
C31 C 0.0706(3) 0.85252(18) 0.29519(19) 0.0267(5) Uani 1 1 d . . . . .
H31 H 0.048679 0.797166 0.268883 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3383(2) 0.71508(15) 0.21927(16) 0.0158(4) Uani 1 1 d . . . . .
C33 C 0.2701(2) 0.67793(15) 0.15808(16) 0.0173(4) Uani 1 1 d . . . . .
C34 C 0.3205(2) 0.68808(17) 0.05986(17) 0.0220(5) Uani 1 1 d . . . . .
H34 H 0.275182 0.663676 0.017824 0.026 Uiso 1 1 calc R U . . .
C35 C 0.4359(3) 0.73323(18) 0.02174(17) 0.0246(5) Uani 1 1 d . . . . .
H35 H 0.469311 0.739135 -0.045580 0.030 Uiso 1 1 calc R U . . .
C36 C 0.5015(2) 0.76942(17) 0.08293(18) 0.0235(5) Uani 1 1 d . . . . .
H36 H 0.579800 0.800838 0.057258 0.028 Uiso 1 1 calc R U . . .
C37 C 0.4534(2) 0.76022(17) 0.18280(18) 0.0231(5) Uani 1 1 d . . . . .
C38 C 0.1450(2) 0.62591(17) 0.19637(17) 0.0201(4) Uani 1 1 d . . . . .
H38 H 0.109892 0.641642 0.265464 0.024 Uiso 1 1 calc R U . . .
C39 C 0.0385(2) 0.6571(2) 0.14451(19) 0.0279(5) Uani 1 1 d . . . . .
H39A H 0.027328 0.726491 0.142996 0.042 Uiso 1 1 calc R U . . .
H39B H -0.044671 0.631062 0.178431 0.042 Uiso 1 1 calc R U . . .
H39C H 0.064815 0.633670 0.078942 0.042 Uiso 1 1 calc R U . . .
C40 C 0.1736(2) 0.51811(17) 0.18970(18) 0.0239(5) Uani 1 1 d . . . . .
H40A H 0.203784 0.500438 0.122334 0.036 Uiso 1 1 calc R U . . .
H40B H 0.093263 0.486450 0.219787 0.036 Uiso 1 1 calc R U . . .
H40C H 0.241998 0.498564 0.222735 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5346(2) 0.80015(16) 0.24480(18) 0.0216(5) Uani 1 1 d . . . . .
H41 H 0.492912 0.783662 0.313072 0.026 Uiso 1 1 calc R U . . .
C42 C 0.5350(3) 0.90828(18) 0.2355(2) 0.0331(6) Uani 1 1 d . . . . .
H42A H 0.578910 0.926228 0.169645 0.050 Uiso 1 1 calc R U . . .
H42B H 0.582032 0.931989 0.279415 0.050 Uiso 1 1 calc R U . . .
H42C H 0.444240 0.935880 0.251380 0.050 Uiso 1 1 calc R U . . .
C43 C 0.6768(3) 0.75629(19) 0.2204(2) 0.0281(5) Uani 1 1 d . . . . .
H43A H 0.721993 0.775444 0.155258 0.042 Uiso 1 1 calc R U . . .
H43B H 0.675972 0.687004 0.224798 0.042 Uiso 1 1 calc R U . . .
H43C H 0.722930 0.778465 0.265657 0.042 Uiso 1 1 calc R U . . .
C44 C 0.7794(5) 0.9250(4) -0.0667(3) 0.046(2) Uani 0.716(11) 1 d D . P A 1
C45 C 0.8864(6) 0.8950(5) -0.0317(4) 0.065(2) Uani 0.716(11) 1 d D . P A 1
H45 H 0.922401 0.937374 0.002816 0.078 Uiso 0.716(11) 1 calc R U P A 1
C46 C 0.9411(7) 0.8025(5) -0.0470(4) 0.102(4) Uani 0.716(11) 1 d D . P A 1
H46 H 1.014723 0.781910 -0.023036 0.122 Uiso 0.716(11) 1 calc R U P A 1
C47 C 0.8885(9) 0.7406(4) -0.0971(5) 0.091(4) Uani 0.716(11) 1 d D . P A 1
H47 H 0.925728 0.677459 -0.107742 0.109 Uiso 0.716(11) 1 calc R U P A 1
C48 C 0.7812(8) 0.7714(5) -0.1316(4) 0.082(3) Uani 0.716(11) 1 d D . P A 1
H48 H 0.743710 0.729342 -0.165430 0.098 Uiso 0.716(11) 1 calc R U P A 1
C49 C 0.7285(6) 0.8645(5) -0.1165(3) 0.061(2) Uani 0.716(11) 1 d D . P A 1
H49 H 0.655973 0.885840 -0.141286 0.073 Uiso 0.716(11) 1 calc R U P A 1
C50 C 0.7214(8) 1.0257(5) -0.0490(6) 0.080(3) Uani 0.716(11) 1 d D . P A 1
H50A H 0.745441 1.063229 -0.108485 0.120 Uiso 0.716(11) 1 calc R U P A 1
H50B H 0.755741 1.053601 0.000062 0.120 Uiso 0.716(11) 1 calc R U P A 1
H50C H 0.625446 1.025645 -0.027208 0.120 Uiso 0.716(11) 1 calc R U P A 1
C44A C 0.7844(14) 0.9140(8) -0.0715(9) 0.077(10) Uiso 0.284(11) 1 d D . P A 2
C45A C 0.8844(18) 0.9235(10) -0.0261(11) 0.081(8) Uiso 0.284(11) 1 d D . P A 2
H45A H 0.890404 0.981176 0.003803 0.097 Uiso 0.284(11) 1 calc R U P A 2
C46A C 0.9754(16) 0.8474(12) -0.0253(12) 0.093(8) Uiso 0.284(11) 1 d D . P A 2
H46A H 1.044019 0.852721 0.005667 0.112 Uiso 0.284(11) 1 calc R U P A 2
C47A C 0.9660(14) 0.7636(10) -0.0696(10) 0.065(5) Uiso 0.284(11) 1 d D . P A 2
H47A H 1.028941 0.712030 -0.069332 0.078 Uiso 0.284(11) 1 calc R U P A 2
C48A C 0.8653(16) 0.7545(8) -0.1143(10) 0.058(6) Uiso 0.284(11) 1 d D . P A 2
H48A H 0.858874 0.696712 -0.143905 0.070 Uiso 0.284(11) 1 calc R U P A 2
C49A C 0.7742(13) 0.8304(10) -0.1153(10) 0.049(4) Uiso 0.284(11) 1 d D . P A 2
H49A H 0.705310 0.824951 -0.145922 0.059 Uiso 0.284(11) 1 calc R U P A 2
C50A C 0.6849(16) 0.9975(12) -0.0726(14) 0.068(6) Uiso 0.284(11) 1 d D . P A 2
H50D H 0.720544 1.040810 -0.125850 0.102 Uiso 0.284(11) 1 calc R U P A 2
H50E H 0.667185 1.031274 -0.012165 0.102 Uiso 0.284(11) 1 calc R U P A 2
H50F H 0.603041 0.974246 -0.080629 0.102 Uiso 0.284(11) 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
Ba1 N2 2.6998(18) 2_666 ?
Ba1 N1 2.724(2) . ?
Ba1 N2 2.8186(19) . ?
Ba1 N3 2.836(2) . ?
Ba1 C6 3.052(2) 2_666 ?
Ba1 C13 3.065(2) . ?
Ba1 C7 3.093(2) 2_666 ?
Ba1 C18 3.102(2) . ?
Ba1 C12 3.235(2) 2_666 ?
Ba1 C22 3.365(2) . ?
Ba1 Ba1 3.9767(12) 2_666 ?
N1 C5 1.361(3) . ?
N1 C1 1.384(3) . ?
C1 C6 1.412(3) . ?
C1 C2 1.441(3) . ?
N2 C13 1.379(3) . ?
N2 C6 1.447(3) . ?
C2 C3 1.362(3) . ?
C2 H2 0.9500 . ?
N3 C25 1.287(3) . ?
N3 C32 1.433(3) . ?
C3 C4 1.411(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 C25 1.494(3) . ?
C6 C7 1.455(3) . ?
C7 C8 1.423(3) . ?
C7 C12 1.423(3) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.440(3) . ?
C13 C14 1.447(3) . ?
C14 C15 1.397(3) . ?
C14 C19 1.526(4) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.527(3) . ?
C19 C21 1.528(4) . ?
C19 C20 1.535(4) . ?
C19 H19 1.0000 . ?
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 C24 1.526(3) . ?
C22 C23 1.532(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.495(3) . ?
C26 C31 1.389(3) . ?
C26 C27 1.397(3) . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.386(3) . ?
C32 C33 1.408(3) . ?
C33 C34 1.390(3) . ?
C33 C38 1.526(3) . ?
C34 C35 1.392(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.408(3) . ?
C36 H36 0.9500 . ?
C37 C41 1.533(3) . ?
C38 C39 1.532(3) . ?
C38 C40 1.534(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.530(3) . ?
C41 C43 1.538(3) . ?
C41 H41 1.0000 . ?
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 C49 1.357(6) . ?
C44 C45 1.383(5) . ?
C44 C50 1.513(6) . ?
C45 C46 1.392(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C44A C49A 1.383(8) . ?
C44A C45A 1.392(8) . ?
C44A C50A 1.524(8) . ?
C45A C46A 1.391(7) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.388(7) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.391(7) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.390(7) . ?
C48A H48A 0.9500 . ?
C49A H49A 0.9500 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 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 Ba1 N1 112.87(6) 2_666 . ?
N2 Ba1 N2 87.81(6) 2_666 . ?
N1 Ba1 N2 60.33(6) . . ?
N2 Ba1 N3 126.02(6) 2_666 . ?
N1 Ba1 N3 60.05(6) . . ?
N2 Ba1 N3 119.13(6) . . ?
N2 Ba1 C6 28.30(5) 2_666 2_666 ?
N1 Ba1 C6 140.26(6) . 2_666 ?
N2 Ba1 C6 97.99(6) . 2_666 ?
N3 Ba1 C6 136.86(6) . 2_666 ?
N2 Ba1 C13 110.09(6) 2_666 . ?
N1 Ba1 C13 65.79(6) . . ?
N2 Ba1 C13 26.69(5) . . ?
N3 Ba1 C13 112.36(6) . . ?
C6 Ba1 C13 110.60(6) 2_666 . ?
N2 Ba1 C7 49.49(6) 2_666 2_666 ?
N1 Ba1 C7 157.53(6) . 2_666 ?
N2 Ba1 C7 123.94(6) . 2_666 ?
N3 Ba1 C7 115.68(6) . 2_666 ?
C6 Ba1 C7 27.39(6) 2_666 2_666 ?
C13 Ba1 C7 129.36(6) . 2_666 ?
N2 Ba1 C18 107.85(6) 2_666 . ?
N1 Ba1 C18 91.76(6) . . ?
N2 Ba1 C18 47.26(6) . . ?
N3 Ba1 C18 125.04(6) . . ?
C6 Ba1 C18 95.75(6) 2_666 . ?
C13 Ba1 C18 27.00(6) . . ?
C7 Ba1 C18 106.45(6) 2_666 . ?
N2 Ba1 C12 55.53(6) 2_666 2_666 ?
N1 Ba1 C12 136.40(6) . 2_666 ?
N2 Ba1 C12 142.58(6) . 2_666 ?
N3 Ba1 C12 91.66(6) . 2_666 ?
C6 Ba1 C12 46.38(6) 2_666 2_666 ?
C13 Ba1 C12 155.14(6) . 2_666 ?
C7 Ba1 C12 25.87(6) 2_666 2_666 ?
C18 Ba1 C12 131.51(6) . 2_666 ?
N2 Ba1 C22 82.79(6) 2_666 . ?
N1 Ba1 C22 110.99(6) . . ?
N2 Ba1 C22 53.44(6) . . ?
N3 Ba1 C22 151.16(5) . . ?
C6 Ba1 C22 68.90(6) 2_666 . ?
C13 Ba1 C22 46.62(6) . . ?
C7 Ba1 C22 82.84(6) 2_666 . ?
C18 Ba1 C22 26.92(6) . . ?
C12 Ba1 C22 108.71(6) 2_666 . ?
N2 Ba1 Ba1 45.09(4) 2_666 2_666 ?
N1 Ba1 Ba1 85.01(5) . 2_666 ?
N2 Ba1 Ba1 42.72(4) . 2_666 ?
N3 Ba1 Ba1 138.10(4) . 2_666 ?
C6 Ba1 Ba1 60.05(5) 2_666 2_666 ?
C13 Ba1 Ba1 66.41(4) . 2_666 ?
C7 Ba1 Ba1 87.40(5) 2_666 2_666 ?
C18 Ba1 Ba1 74.17(5) . 2_666 ?
C12 Ba1 Ba1 100.29(4) 2_666 2_666 ?
C22 Ba1 Ba1 59.51(5) . 2_666 ?
C5 N1 C1 118.89(18) . . ?
C5 N1 Ba1 121.15(14) . . ?
C1 N1 Ba1 118.95(13) . . ?
N1 C1 C6 118.23(19) . . ?
N1 C1 C2 117.95(19) . . ?
C6 C1 C2 123.5(2) . . ?
C13 N2 C6 121.29(18) . . ?
C13 N2 Ba1 147.29(14) . 2_666 ?
C6 N2 Ba1 89.51(12) . 2_666 ?
C13 N2 Ba1 86.65(13) . . ?
C6 N2 Ba1 111.38(13) . . ?
Ba1 N2 Ba1 92.19(6) 2_666 . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C25 N3 C32 123.02(18) . . ?
C25 N3 Ba1 116.72(14) . . ?
C32 N3 Ba1 113.41(13) . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
N1 C5 C4 124.6(2) . . ?
N1 C5 C25 116.66(19) . . ?
C4 C5 C25 118.70(19) . . ?
C1 C6 N2 119.41(19) . . ?
C1 C6 C7 125.22(19) . . ?
N2 C6 C7 115.24(18) . . ?
C1 C6 Ba1 131.83(15) . 2_666 ?
N2 C6 Ba1 62.19(10) . 2_666 ?
C7 C6 Ba1 77.88(12) . 2_666 ?
C8 C7 C12 115.1(2) . . ?
C8 C7 C6 125.5(2) . . ?
C12 C7 C6 119.1(2) . . ?
C8 C7 Ba1 108.24(14) . 2_666 ?
C12 C7 Ba1 82.65(13) . 2_666 ?
C6 C7 Ba1 74.73(12) . 2_666 ?
C9 C8 C7 121.8(2) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 121.4(2) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 118.4(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 122.2(2) . . ?
C11 C12 Ba1 111.50(15) . 2_666 ?
C7 C12 Ba1 71.48(12) . 2_666 ?
C11 C12 H12 118.9 . . ?
C7 C12 H12 118.9 . . ?
Ba1 C12 H12 87.1 2_666 . ?
N2 C13 C18 115.79(19) . . ?
N2 C13 C14 128.2(2) . . ?
C18 C13 C14 116.0(2) . . ?
N2 C13 Ba1 66.66(11) . . ?
C18 C13 Ba1 77.97(12) . . ?
C14 C13 Ba1 123.91(15) . . ?
C15 C14 C13 118.8(2) . . ?
C15 C14 C19 116.2(2) . . ?
C13 C14 C19 124.3(2) . . ?
C16 C15 C14 123.7(2) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C15 C16 C17 117.9(2) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C16 C17 C18 121.3(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 121.2(2) . . ?
C17 C18 C22 119.1(2) . . ?
C13 C18 C22 119.20(19) . . ?
C17 C18 Ba1 116.19(15) . . ?
C13 C18 Ba1 75.04(12) . . ?
C22 C18 Ba1 86.16(12) . . ?
C14 C19 C21 113.3(2) . . ?
C14 C19 C20 109.0(2) . . ?
C21 C19 C20 111.0(2) . . ?
C14 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 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 . . ?
C24 C22 C18 114.5(2) . . ?
C24 C22 C23 109.13(19) . . ?
C18 C22 C23 109.84(19) . . ?
C24 C22 Ba1 108.63(15) . . ?
C18 C22 Ba1 66.91(11) . . ?
C23 C22 Ba1 139.10(14) . . ?
C24 C22 H22 107.7 . . ?
C18 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
Ba1 C22 H22 44.8 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C5 118.46(19) . . ?
N3 C25 C26 125.4(2) . . ?
C5 C25 C26 116.08(19) . . ?
C31 C26 C27 119.1(2) . . ?
C31 C26 C25 122.8(2) . . ?
C27 C26 C25 118.1(2) . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 120.3(2) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C37 C32 C33 121.0(2) . . ?
C37 C32 N3 118.7(2) . . ?
C33 C32 N3 119.77(19) . . ?
C34 C33 C32 118.5(2) . . ?
C34 C33 C38 119.5(2) . . ?
C32 C33 C38 122.0(2) . . ?
C33 C34 C35 121.5(2) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 119.3(2) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.8(2) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 119.0(2) . . ?
C32 C37 C41 124.0(2) . . ?
C36 C37 C41 117.0(2) . . ?
C33 C38 C39 112.11(19) . . ?
C33 C38 C40 111.22(19) . . ?
C39 C38 C40 109.8(2) . . ?
C33 C38 H38 107.9 . . ?
C39 C38 H38 107.9 . . ?
C40 C38 H38 107.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C37 111.4(2) . . ?
C42 C41 C43 109.8(2) . . ?
C37 C41 C43 111.8(2) . . ?
C42 C41 H41 107.9 . . ?
C37 C41 H41 107.9 . . ?
C43 C41 H41 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 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 . . ?
C49 C44 C45 119.9(5) . . ?
C49 C44 C50 121.1(6) . . ?
C45 C44 C50 119.0(6) . . ?
C44 C45 C46 119.9(5) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.1(5) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 119.4(5) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 119.7(5) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 120.9(5) . . ?
C44 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49A C44A C45A 121.1(8) . . ?
C49A C44A C50A 119.9(14) . . ?
C45A C44A C50A 119.0(14) . . ?
C46A C45A C44A 119.0(7) . . ?
C46A C45A H45A 120.5 . . ?
C44A C45A H45A 120.5 . . ?
C47A C46A C45A 120.0(6) . . ?
C47A C46A H46A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C46A C47A C48A 120.6(6) . . ?
C46A C47A H47A 119.7 . . ?
C48A C47A H47A 119.7 . . ?
C49A C48A C47A 119.5(6) . . ?
C49A C48A H48A 120.2 . . ?
C47A C48A H48A 120.2 . . ?
C44A C49A C48A 119.7(7) . . ?
C44A C49A H49A 120.2 . . ?
C48A C49A H49A 120.2 . . ?
C44A C50A H50D 109.5 . . ?
C44A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C44A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_Cj1412
_database_code_depnum_ccdc_archive 'CCDC 1994982'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-28 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            'C43 H47 I2 Mg N3'
_chemical_formula_weight         883.94

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   21.6350(9)
_cell_length_b                   21.6488(8)
_cell_length_c                   17.4647(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.4480(10)
_cell_angle_gamma                90
_cell_volume                     8165.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    15193
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.588
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92611
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         25.500
_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             15193
_reflns_number_gt                9383
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0077P)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         15193
_refine_ls_number_parameters     899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_restrained_S_all      0.861
_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
I1 I 0.57260(2) 0.11898(2) 0.15707(2) 0.03200(9) Uani 1 1 d . . . . .
Mg1 Mg 0.65263(6) 0.19054(6) 0.23605(7) 0.0175(3) Uani 1 1 d . . . . .
N1 N 0.68039(15) 0.23009(15) 0.34315(16) 0.0138(8) Uani 1 1 d . . . . .
C1 C 0.73064(19) 0.20494(19) 0.3795(2) 0.0150(10) Uani 1 1 d . . . . .
I2 I 0.74494(2) 0.24911(2) 0.16190(2) 0.02346(8) Uani 1 1 d . . . . .
Mg2 Mg 0.84860(6) 0.69252(6) 0.25374(7) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.70977(15) 0.11696(15) 0.30341(17) 0.0176(8) Uani 1 1 d . . . . .
C2 C 0.77223(19) 0.2414(2) 0.4232(2) 0.0200(10) Uani 1 1 d . . . . .
H2 H 0.807498 0.223421 0.449509 0.024 Uiso 1 1 calc R U . . .
I3 I 0.74627(2) 0.74335(2) 0.17613(2) 0.02495(8) Uani 1 1 d . . . . .
N3 N 0.58980(15) 0.27398(14) 0.25258(16) 0.0130(8) Uani 1 1 d . . . . .
C3 C 0.7616(2) 0.3040(2) 0.4280(2) 0.0236(11) Uani 1 1 d . . . . .
H3 H 0.790304 0.329783 0.456289 0.028 Uiso 1 1 calc R U . . .
I4 I 0.91376(2) 0.62210(2) 0.16144(2) 0.02909(9) Uani 1 1 d . . . . .
N4 N 0.82443(14) 0.73640(15) 0.35549(16) 0.0147(8) Uani 1 1 d . . . . .
C4 C 0.70913(19) 0.32922(19) 0.3913(2) 0.0187(10) Uani 1 1 d . . . . .
H4 H 0.701142 0.372278 0.394347 0.022 Uiso 1 1 calc R U . . .
N5 N 0.80135(15) 0.61997(15) 0.32812(16) 0.0170(8) Uani 1 1 d . . . . .
C5 C 0.66831(19) 0.29055(19) 0.3501(2) 0.0147(10) Uani 1 1 d . . . . .
N6 N 0.91298(15) 0.77456(15) 0.27384(16) 0.0152(8) Uani 1 1 d . . . . .
C6 C 0.73755(19) 0.13748(19) 0.3659(2) 0.0163(10) Uani 1 1 d . . . . .
C7 C 0.77160(19) 0.1001(2) 0.4263(2) 0.0218(11) Uani 1 1 d . . . . .
C8 C 0.8096(2) 0.0505(2) 0.4101(3) 0.0302(12) Uani 1 1 d . . . . .
H8 H 0.816006 0.040025 0.358315 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8381(2) 0.0162(2) 0.4696(3) 0.0401(13) Uani 1 1 d . . . . .
H9 H 0.864850 -0.016987 0.458389 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8277(2) 0.0301(2) 0.5444(3) 0.0453(15) Uani 1 1 d . . . . .
H10 H 0.845761 0.005404 0.584814 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7917(2) 0.0790(2) 0.5606(3) 0.0374(13) Uani 1 1 d . . . . .
H11 H 0.785589 0.089022 0.612608 0.045 Uiso 1 1 calc R U . . .
C12 C 0.76358(19) 0.1146(2) 0.5027(2) 0.0253(11) Uani 1 1 d . . . . .
H12 H 0.738759 0.148929 0.515008 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7066(2) 0.0519(2) 0.2842(2) 0.0220(11) Uani 1 1 d . . . . .
C14 C 0.6651(2) 0.0135(2) 0.3201(2) 0.0243(11) Uani 1 1 d . . . . .
C15 C 0.6583(2) -0.0467(2) 0.2933(2) 0.0359(13) Uani 1 1 d . . . . .
H15 H 0.629428 -0.073256 0.315566 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6927(2) -0.0688(2) 0.2347(3) 0.0401(14) Uani 1 1 d . . . . .
H16 H 0.687326 -0.110160 0.217213 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7344(2) -0.0309(2) 0.2020(2) 0.0314(12) Uani 1 1 d . . . . .
H17 H 0.758607 -0.046725 0.162883 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7420(2) 0.0297(2) 0.2247(2) 0.0267(12) Uani 1 1 d . . . . .
C19 C 0.6274(2) 0.0333(2) 0.3869(2) 0.0258(11) Uani 1 1 d . . . . .
H19 H 0.638324 0.077037 0.400062 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6457(2) -0.0080(2) 0.4585(2) 0.0414(14) Uani 1 1 d . . . . .
H20A H 0.622035 0.005047 0.501846 0.062 Uiso 1 1 calc R U . . .
H20B H 0.690064 -0.003519 0.472164 0.062 Uiso 1 1 calc R U . . .
H20C H 0.636365 -0.051326 0.446350 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5578(2) 0.0297(2) 0.3690(2) 0.0397(14) Uani 1 1 d . . . . .
H21A H 0.546306 0.056242 0.324968 0.060 Uiso 1 1 calc R U . . .
H21B H 0.536234 0.043516 0.413619 0.060 Uiso 1 1 calc R U . . .
H21C H 0.546094 -0.013099 0.356709 0.060 Uiso 1 1 calc R U . . .
C22 C 0.7892(2) 0.0699(2) 0.1869(2) 0.0319(13) Uani 1 1 d . . . . .
H22 H 0.790458 0.111070 0.212860 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8547(2) 0.0409(2) 0.1960(3) 0.0522(16) Uani 1 1 d . . . . .
H23A H 0.867693 0.037850 0.250558 0.078 Uiso 1 1 calc R U . . .
H23B H 0.883990 0.066889 0.169951 0.078 Uiso 1 1 calc R U . . .
H23C H 0.853804 -0.000483 0.173079 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7716(2) 0.0797(2) 0.1019(2) 0.0493(16) Uani 1 1 d . . . . .
H24A H 0.774601 0.040390 0.074514 0.074 Uiso 1 1 calc R U . . .
H24B H 0.799957 0.109759 0.080823 0.074 Uiso 1 1 calc R U . . .
H24C H 0.729113 0.095308 0.095588 0.074 Uiso 1 1 calc R U . . .
C25 C 0.60912(18) 0.31036(18) 0.3083(2) 0.0126(9) Uani 1 1 d . . . . .
C26 C 0.57757(18) 0.36580(18) 0.3362(2) 0.0154(10) Uani 1 1 d . . . . .
C27 C 0.58005(18) 0.37756(19) 0.4152(2) 0.0193(10) Uani 1 1 d . . . . .
H27 H 0.601709 0.350033 0.449589 0.023 Uiso 1 1 calc R U . . .
C28 C 0.5513(2) 0.4288(2) 0.4431(2) 0.0255(12) Uani 1 1 d . . . . .
H28 H 0.553812 0.436648 0.496742 0.031 Uiso 1 1 calc R U . . .
C29 C 0.5190(2) 0.4686(2) 0.3944(2) 0.0266(12) Uani 1 1 d . . . . .
H29 H 0.498849 0.503606 0.414298 0.032 Uiso 1 1 calc R U . . .
C30 C 0.51587(19) 0.45750(19) 0.3162(2) 0.0233(11) Uani 1 1 d . . . . .
H30 H 0.493771 0.485130 0.282372 0.028 Uiso 1 1 calc R U . . .
C31 C 0.54466(19) 0.40662(19) 0.2874(2) 0.0216(11) Uani 1 1 d . . . . .
H31 H 0.542087 0.399239 0.233633 0.026 Uiso 1 1 calc R U . . .
C32 C 0.52951(19) 0.28372(17) 0.2143(2) 0.0144(10) Uani 1 1 d . . . . .
C33 C 0.4755(2) 0.27267(18) 0.2526(2) 0.0182(10) Uani 1 1 d . . . . .
C34 C 0.41903(19) 0.28255(19) 0.2134(2) 0.0220(11) Uani 1 1 d . . . . .
H34 H 0.382026 0.275921 0.238886 0.026 Uiso 1 1 calc R U . . .
C35 C 0.4152(2) 0.30186(19) 0.1380(2) 0.0252(11) Uani 1 1 d . . . . .
H35 H 0.375930 0.308574 0.112102 0.030 Uiso 1 1 calc R U . . .
C36 C 0.4687(2) 0.31141(19) 0.1001(2) 0.0233(11) Uani 1 1 d . . . . .
H36 H 0.465699 0.324734 0.048171 0.028 Uiso 1 1 calc R U . . .
C37 C 0.52645(19) 0.30194(18) 0.1364(2) 0.0190(10) Uani 1 1 d . . . . .
C38 C 0.47647(19) 0.2494(2) 0.3351(2) 0.0228(10) Uani 1 1 d . . . . .
H38 H 0.520418 0.248596 0.356340 0.027 Uiso 1 1 calc R U . . .
C39 C 0.43905(19) 0.2912(2) 0.3865(2) 0.0325(13) Uani 1 1 d . . . . .
H39A H 0.454228 0.333752 0.383575 0.049 Uiso 1 1 calc R U . . .
H39B H 0.443918 0.276676 0.439626 0.049 Uiso 1 1 calc R U . . .
H39C H 0.395189 0.289849 0.368920 0.049 Uiso 1 1 calc R U . . .
C40 C 0.4511(2) 0.1835(2) 0.3358(2) 0.0345(13) Uani 1 1 d . . . . .
H40A H 0.407033 0.183900 0.319041 0.052 Uiso 1 1 calc R U . . .
H40B H 0.456150 0.166761 0.387942 0.052 Uiso 1 1 calc R U . . .
H40C H 0.473770 0.157695 0.300963 0.052 Uiso 1 1 calc R U . . .
C41 C 0.58446(19) 0.3144(2) 0.0944(2) 0.0237(11) Uani 1 1 d . . . . .
H41 H 0.619527 0.293989 0.124568 0.028 Uiso 1 1 calc R U . . .
C42 C 0.5999(3) 0.3806(3) 0.0899(4) 0.096(3) Uani 1 1 d . . . . .
H42A H 0.566216 0.402441 0.061258 0.144 Uiso 1 1 calc R U . . .
H42B H 0.638322 0.385570 0.063597 0.144 Uiso 1 1 calc R U . . .
H42C H 0.605316 0.397707 0.141788 0.144 Uiso 1 1 calc R U . . .
C43 C 0.5821(2) 0.2866(3) 0.0150(3) 0.0623(19) Uani 1 1 d . . . . .
H43A H 0.553433 0.310422 -0.019029 0.093 Uiso 1 1 calc R U . . .
H43B H 0.567834 0.243732 0.017334 0.093 Uiso 1 1 calc R U . . .
H43C H 0.623549 0.287651 -0.004715 0.093 Uiso 1 1 calc R U . . .
C44 C 0.77713(19) 0.71158(19) 0.3930(2) 0.0168(10) Uani 1 1 d . . . . .
C45 C 0.74870(18) 0.7461(2) 0.4482(2) 0.0218(11) Uani 1 1 d . . . . .
H45 H 0.717004 0.728467 0.476597 0.026 Uiso 1 1 calc R U . . .
C46 C 0.7675(2) 0.8067(2) 0.4610(2) 0.0304(12) Uani 1 1 d . . . . .
H46 H 0.747565 0.831313 0.497090 0.036 Uiso 1 1 calc R U . . .
C47 C 0.8147(2) 0.8311(2) 0.4218(2) 0.0260(11) Uani 1 1 d . . . . .
H47 H 0.827354 0.872682 0.429910 0.031 Uiso 1 1 calc R U . . .
C48 C 0.84351(19) 0.7939(2) 0.3701(2) 0.0180(10) Uani 1 1 d . . . . .
C49 C 0.76470(18) 0.64555(19) 0.3741(2) 0.0159(10) Uani 1 1 d . . . . .
C50 C 0.71222(18) 0.61671(19) 0.4121(2) 0.0168(10) Uani 1 1 d . . . . .
C51 C 0.6543(2) 0.6439(2) 0.4010(2) 0.0259(11) Uani 1 1 d . . . . .
H51 H 0.648652 0.677561 0.366332 0.031 Uiso 1 1 calc R U . . .
C52 C 0.6049(2) 0.6226(2) 0.4397(2) 0.0337(12) Uani 1 1 d . . . . .
H52 H 0.565162 0.640956 0.431292 0.040 Uiso 1 1 calc R U . . .
C53 C 0.6134(2) 0.5749(2) 0.4902(3) 0.0410(14) Uani 1 1 d . . . . .
H53 H 0.579781 0.561113 0.518383 0.049 Uiso 1 1 calc R U . . .
C54 C 0.6700(2) 0.5467(2) 0.5007(2) 0.0412(14) Uani 1 1 d . . . . .
H54 H 0.675060 0.512810 0.535145 0.049 Uiso 1 1 calc R U . . .
C55 C 0.7200(2) 0.5673(2) 0.4614(2) 0.0283(12) Uani 1 1 d . . . . .
H55 H 0.759069 0.547478 0.468441 0.034 Uiso 1 1 calc R U . . .
C56 C 0.7977(2) 0.55412(19) 0.3116(2) 0.0179(10) Uani 1 1 d . . . . .
C57 C 0.7491(2) 0.5292(2) 0.2653(2) 0.0201(11) Uani 1 1 d . . . . .
C58 C 0.7503(2) 0.4659(2) 0.2513(2) 0.0269(12) Uani 1 1 d . . . . .
H58 H 0.717019 0.447592 0.221314 0.032 Uiso 1 1 calc R U . . .
C59 C 0.7983(2) 0.4289(2) 0.2794(2) 0.0278(12) Uani 1 1 d . . . . .
H59 H 0.798250 0.386044 0.267985 0.033 Uiso 1 1 calc R U . . .
C60 C 0.8457(2) 0.4542(2) 0.3237(2) 0.0293(12) Uani 1 1 d . . . . .
H60 H 0.878466 0.428412 0.343419 0.035 Uiso 1 1 calc R U . . .
C61 C 0.8472(2) 0.5174(2) 0.3408(2) 0.0212(11) Uani 1 1 d . . . . .
C62 C 0.6972(2) 0.5680(2) 0.2274(2) 0.0264(12) Uani 1 1 d . . . . .
H62 H 0.700822 0.611036 0.248043 0.032 Uiso 1 1 calc R U . . .
C63 C 0.6336(2) 0.5418(2) 0.2461(3) 0.0428(14) Uani 1 1 d . . . . .
H63A H 0.627171 0.501762 0.220766 0.064 Uiso 1 1 calc R U . . .
H63B H 0.600894 0.570504 0.227744 0.064 Uiso 1 1 calc R U . . .
H63C H 0.632201 0.536606 0.301716 0.064 Uiso 1 1 calc R U . . .
C64 C 0.7041(2) 0.5703(2) 0.1404(2) 0.0385(13) Uani 1 1 d . . . . .
H64A H 0.701154 0.528327 0.119336 0.058 Uiso 1 1 calc R U . . .
H64B H 0.744398 0.588048 0.130100 0.058 Uiso 1 1 calc R U . . .
H64C H 0.671031 0.595862 0.116132 0.058 Uiso 1 1 calc R U . . .
C65 C 0.9016(2) 0.5430(2) 0.3916(2) 0.0316(12) Uani 1 1 d . . . . .
H65 H 0.897335 0.588960 0.394134 0.038 Uiso 1 1 calc R U . . .
C66 C 0.9005(2) 0.5170(2) 0.4737(2) 0.0511(16) Uani 1 1 d . . . . .
H66A H 0.903698 0.471873 0.472130 0.077 Uiso 1 1 calc R U . . .
H66B H 0.861659 0.528762 0.495857 0.077 Uiso 1 1 calc R U . . .
H66C H 0.935519 0.533849 0.505266 0.077 Uiso 1 1 calc R U . . .
C67 C 0.9642(2) 0.5278(2) 0.3603(2) 0.0419(14) Uani 1 1 d . . . . .
H67A H 0.969521 0.482860 0.358688 0.063 Uiso 1 1 calc R U . . .
H67B H 0.997337 0.546005 0.393727 0.063 Uiso 1 1 calc R U . . .
H67C H 0.965869 0.544712 0.308438 0.063 Uiso 1 1 calc R U . . .
C68 C 0.89913(19) 0.81115(19) 0.3282(2) 0.0179(10) Uani 1 1 d . . . . .
C69 C 0.93570(19) 0.8658(2) 0.3560(2) 0.0225(11) Uani 1 1 d . . . . .
C70 C 0.9526(2) 0.8702(2) 0.4349(2) 0.0242(11) Uani 1 1 d . . . . .
H70 H 0.937098 0.840935 0.469391 0.029 Uiso 1 1 calc R U . . .
C71 C 0.9915(2) 0.9165(2) 0.4627(2) 0.0320(12) Uani 1 1 d . . . . .
H71 H 1.003890 0.918071 0.515785 0.038 Uiso 1 1 calc R U . . .
C72 C 1.0124(2) 0.9608(2) 0.4130(3) 0.0373(13) Uani 1 1 d . . . . .
H72 H 1.038797 0.993068 0.431924 0.045 Uiso 1 1 calc R U . . .
C73 C 0.9945(2) 0.9576(2) 0.3360(2) 0.0384(14) Uani 1 1 d . . . . .
H73 H 1.008061 0.988282 0.301997 0.046 Uiso 1 1 calc R U . . .
C74 C 0.9572(2) 0.9105(2) 0.3080(2) 0.0334(13) Uani 1 1 d . . . . .
H74 H 0.946052 0.908672 0.254633 0.040 Uiso 1 1 calc R U . . .
C75 C 0.9714(2) 0.78400(19) 0.2379(2) 0.0184(10) Uani 1 1 d . . . . .
C76 C 1.0273(2) 0.7724(2) 0.2793(2) 0.0239(11) Uani 1 1 d . . . . .
C77 C 1.0819(2) 0.7811(2) 0.2426(3) 0.0328(12) Uani 1 1 d . . . . .
H77 H 1.120564 0.773630 0.269613 0.039 Uiso 1 1 calc R U . . .
C78 C 1.0804(2) 0.8006(2) 0.1672(3) 0.0340(13) Uani 1 1 d . . . . .
H78 H 1.118025 0.807805 0.143316 0.041 Uiso 1 1 calc R U . . .
C79 C 1.0246(2) 0.8097(2) 0.1264(2) 0.0274(12) Uani 1 1 d . . . . .
H79 H 1.024430 0.822620 0.074397 0.033 Uiso 1 1 calc R U . . .
C80 C 0.96854(19) 0.80038(18) 0.1600(2) 0.0177(10) Uani 1 1 d . . . . .
C81 C 1.0319(2) 0.7474(2) 0.3610(2) 0.0292(11) Uani 1 1 d . . . . .
H81 H 0.990414 0.752266 0.382688 0.035 Uiso 1 1 calc R U . . .
C82 C 1.0471(2) 0.6785(2) 0.3593(3) 0.0545(16) Uani 1 1 d . . . . .
H82A H 1.014909 0.656808 0.327792 0.082 Uiso 1 1 calc R U . . .
H82B H 1.048751 0.661979 0.411580 0.082 Uiso 1 1 calc R U . . .
H82C H 1.087242 0.672532 0.337247 0.082 Uiso 1 1 calc R U . . .
C83 C 1.0797(2) 0.7816(2) 0.4142(2) 0.0442(15) Uani 1 1 d . . . . .
H83A H 1.121576 0.770723 0.400284 0.066 Uiso 1 1 calc R U . . .
H83B H 1.074473 0.769547 0.467500 0.066 Uiso 1 1 calc R U . . .
H83C H 1.073631 0.826257 0.408669 0.066 Uiso 1 1 calc R U . . .
C84 C 0.90730(19) 0.8076(2) 0.1139(2) 0.0220(11) Uani 1 1 d . . . . .
H84 H 0.880013 0.773438 0.130569 0.026 Uiso 1 1 calc R U . . .
C85 C 0.8737(2) 0.8677(2) 0.1297(2) 0.0385(14) Uani 1 1 d . . . . .
H85A H 0.864166 0.869173 0.183786 0.058 Uiso 1 1 calc R U . . .
H85B H 0.835125 0.869706 0.097323 0.058 Uiso 1 1 calc R U . . .
H85C H 0.900156 0.902756 0.118036 0.058 Uiso 1 1 calc R U . . .
C86 C 0.9129(2) 0.7991(2) 0.0278(2) 0.0388(14) Uani 1 1 d . . . . .
H86A H 0.932759 0.835595 0.006887 0.058 Uiso 1 1 calc R U . . .
H86B H 0.871517 0.793975 0.002522 0.058 Uiso 1 1 calc R U . . .
H86C H 0.937914 0.762433 0.018736 0.058 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 2.6481(14) . ?
Mg1 N1 2.111(3) . ?
Mg1 N3 2.289(3) . ?
Mg1 N2 2.297(3) . ?
Mg1 I2 2.7540(13) . ?
N1 C1 1.341(5) . ?
N1 C5 1.342(5) . ?
C1 C2 1.391(5) . ?
C1 C6 1.489(5) . ?
Mg2 N4 2.108(3) . ?
Mg2 N6 2.271(4) . ?
Mg2 N5 2.315(3) . ?
Mg2 I4 2.6802(13) . ?
Mg2 I3 2.7547(14) . ?
N2 C6 1.293(5) . ?
N2 C13 1.448(5) . ?
C2 C3 1.378(5) . ?
C2 H2 0.9500 . ?
N3 C25 1.302(4) . ?
N3 C32 1.445(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
N4 C48 1.332(5) . ?
N4 C44 1.358(4) . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
N5 C49 1.287(4) . ?
N5 C56 1.456(5) . ?
C5 C25 1.498(5) . ?
N6 C68 1.286(4) . ?
N6 C75 1.459(5) . ?
C6 C7 1.489(5) . ?
C7 C12 1.390(5) . ?
C7 C8 1.392(5) . ?
C8 C9 1.391(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.355(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.400(5) . ?
C13 C18 1.412(5) . ?
C14 C15 1.389(6) . ?
C14 C19 1.524(5) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(6) . ?
C17 H17 0.9500 . ?
C18 C22 1.521(6) . ?
C19 C21 1.522(5) . ?
C19 C20 1.568(5) . ?
C19 H19 1.0000 . ?
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 C24 1.526(5) . ?
C22 C23 1.550(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.478(5) . ?
C26 C31 1.394(5) . ?
C26 C27 1.400(5) . ?
C27 C28 1.375(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.401(5) . ?
C32 C37 1.415(5) . ?
C33 C34 1.381(5) . ?
C33 C38 1.525(5) . ?
C34 C35 1.380(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(5) . ?
C36 H36 0.9500 . ?
C37 C41 1.515(5) . ?
C38 C40 1.528(5) . ?
C38 C39 1.539(5) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.474(6) . ?
C41 C43 1.509(5) . ?
C41 H41 1.0000 . ?
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 1.392(5) . ?
C44 C49 1.488(5) . ?
C45 C46 1.387(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.367(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(5) . ?
C47 H47 0.9500 . ?
C48 C68 1.493(5) . ?
C49 C50 1.487(5) . ?
C50 C55 1.378(5) . ?
C50 C51 1.388(5) . ?
C51 C52 1.380(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.362(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.396(5) . ?
C56 C61 1.405(5) . ?
C57 C58 1.393(5) . ?
C57 C62 1.522(6) . ?
C58 C59 1.377(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.363(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.401(6) . ?
C60 H60 0.9500 . ?
C61 C65 1.533(6) . ?
C62 C64 1.537(5) . ?
C62 C63 1.542(5) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C67 1.527(5) . ?
C65 C66 1.542(5) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.488(5) . ?
C69 C74 1.379(5) . ?
C69 C70 1.409(5) . ?
C70 C71 1.376(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.387(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.379(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.370(6) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.395(5) . ?
C75 C80 1.404(5) . ?
C76 C77 1.389(5) . ?
C76 C81 1.524(5) . ?
C77 C78 1.382(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.377(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.394(5) . ?
C79 H79 0.9500 . ?
C80 C84 1.516(5) . ?
C81 C82 1.529(6) . ?
C81 C83 1.537(6) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.524(5) . ?
C84 C86 1.526(5) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 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 N3 73.00(12) . . ?
N1 Mg1 N2 73.25(13) . . ?
N3 Mg1 N2 142.01(11) . . ?
N1 Mg1 I1 147.24(10) . . ?
N3 Mg1 I1 98.79(9) . . ?
N2 Mg1 I1 100.14(10) . . ?
N1 Mg1 I2 93.10(9) . . ?
N3 Mg1 I2 98.55(9) . . ?
N2 Mg1 I2 100.19(9) . . ?
I1 Mg1 I2 119.63(4) . . ?
C1 N1 C5 120.6(4) . . ?
C1 N1 Mg1 115.7(3) . . ?
C5 N1 Mg1 115.4(3) . . ?
N1 C1 C2 120.6(4) . . ?
N1 C1 C6 114.1(4) . . ?
C2 C1 C6 125.3(4) . . ?
N4 Mg2 N6 72.44(12) . . ?
N4 Mg2 N5 72.09(12) . . ?
N6 Mg2 N5 136.98(12) . . ?
N4 Mg2 I4 158.32(11) . . ?
N6 Mg2 I4 101.41(9) . . ?
N5 Mg2 I4 102.56(9) . . ?
N4 Mg2 I3 90.12(10) . . ?
N6 Mg2 I3 103.35(9) . . ?
N5 Mg2 I3 100.27(9) . . ?
I4 Mg2 I3 111.56(4) . . ?
C6 N2 C13 122.9(3) . . ?
C6 N2 Mg1 113.7(3) . . ?
C13 N2 Mg1 122.6(3) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C25 N3 C32 119.9(3) . . ?
C25 N3 Mg1 113.9(3) . . ?
C32 N3 Mg1 125.7(2) . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C48 N4 C44 120.8(3) . . ?
C48 N4 Mg2 119.6(3) . . ?
C44 N4 Mg2 117.4(3) . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C49 N5 C56 121.1(3) . . ?
C49 N5 Mg2 111.6(3) . . ?
C56 N5 Mg2 125.0(2) . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C25 113.6(4) . . ?
C4 C5 C25 125.4(4) . . ?
C68 N6 C75 118.5(3) . . ?
C68 N6 Mg2 115.3(3) . . ?
C75 N6 Mg2 125.6(2) . . ?
N2 C6 C1 115.2(4) . . ?
N2 C6 C7 126.6(4) . . ?
C1 C6 C7 118.0(4) . . ?
C12 C7 C8 118.6(4) . . ?
C12 C7 C6 118.2(4) . . ?
C8 C7 C6 123.2(4) . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 120.1(4) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C14 C13 C18 121.2(4) . . ?
C14 C13 N2 119.8(4) . . ?
C18 C13 N2 118.8(4) . . ?
C15 C14 C13 117.7(4) . . ?
C15 C14 C19 118.1(4) . . ?
C13 C14 C19 124.3(4) . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.5(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 118.4(4) . . ?
C17 C18 C22 119.4(4) . . ?
C13 C18 C22 122.2(4) . . ?
C21 C19 C14 113.4(3) . . ?
C21 C19 C20 109.5(4) . . ?
C14 C19 C20 109.2(4) . . ?
C21 C19 H19 108.2 . . ?
C14 C19 H19 108.2 . . ?
C20 C19 H19 108.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 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 . . ?
C18 C22 C24 111.6(4) . . ?
C18 C22 C23 111.0(4) . . ?
C24 C22 C23 109.1(4) . . ?
C18 C22 H22 108.3 . . ?
C24 C22 H22 108.3 . . ?
C23 C22 H22 108.3 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 127.2(4) . . ?
N3 C25 C5 114.7(3) . . ?
C26 C25 C5 118.1(3) . . ?
C31 C26 C27 118.4(4) . . ?
C31 C26 C25 122.8(3) . . ?
C27 C26 C25 118.8(4) . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.7(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C26 120.6(4) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C33 C32 C37 121.0(4) . . ?
C33 C32 N3 120.6(3) . . ?
C37 C32 N3 118.3(3) . . ?
C34 C33 C32 118.4(4) . . ?
C34 C33 C38 118.7(4) . . ?
C32 C33 C38 122.9(4) . . ?
C35 C34 C33 121.3(4) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 121.2(4) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C32 118.1(4) . . ?
C36 C37 C41 120.3(4) . . ?
C32 C37 C41 121.5(4) . . ?
C33 C38 C40 109.4(3) . . ?
C33 C38 C39 112.2(3) . . ?
C40 C38 C39 110.0(3) . . ?
C33 C38 H38 108.4 . . ?
C40 C38 H38 108.4 . . ?
C39 C38 H38 108.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C43 109.5(4) . . ?
C42 C41 C37 113.3(4) . . ?
C43 C41 C37 113.0(4) . . ?
C42 C41 H41 106.9 . . ?
C43 C41 H41 106.9 . . ?
C37 C41 H41 106.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 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 . . ?
N4 C44 C45 119.9(4) . . ?
N4 C44 C49 113.9(3) . . ?
C45 C44 C49 126.0(4) . . ?
C46 C45 C44 118.7(4) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 118.7(4) . . ?
C46 C47 H47 120.7 . . ?
C48 C47 H47 120.7 . . ?
N4 C48 C47 121.4(4) . . ?
N4 C48 C68 112.9(3) . . ?
C47 C48 C68 125.6(4) . . ?
N5 C49 C50 127.8(4) . . ?
N5 C49 C44 116.2(4) . . ?
C50 C49 C44 115.9(3) . . ?
C55 C50 C51 119.5(4) . . ?
C55 C50 C49 122.6(4) . . ?
C51 C50 C49 117.8(4) . . ?
C52 C51 C50 120.6(4) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C53 C52 C51 119.5(5) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.6(4) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C55 120.4(5) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C50 C55 C54 119.3(4) . . ?
C50 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C57 C56 C61 121.6(4) . . ?
C57 C56 N5 121.6(4) . . ?
C61 C56 N5 116.8(4) . . ?
C58 C57 C56 117.5(4) . . ?
C58 C57 C62 119.2(4) . . ?
C56 C57 C62 123.3(4) . . ?
C59 C58 C57 122.0(4) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C60 C59 C58 119.7(4) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C61 121.3(4) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 H60 119.3 . . ?
C60 C61 C56 117.9(4) . . ?
C60 C61 C65 118.9(4) . . ?
C56 C61 C65 123.2(4) . . ?
C57 C62 C64 109.6(3) . . ?
C57 C62 C63 110.4(4) . . ?
C64 C62 C63 111.2(4) . . ?
C57 C62 H62 108.5 . . ?
C64 C62 H62 108.5 . . ?
C63 C62 H62 108.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C65 C61 112.4(3) . . ?
C67 C65 C66 108.5(4) . . ?
C61 C65 C66 110.7(4) . . ?
C67 C65 H65 108.4 . . ?
C61 C65 H65 108.4 . . ?
C66 C65 H65 108.4 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N6 C68 C69 126.0(4) . . ?
N6 C68 C48 116.0(4) . . ?
C69 C68 C48 117.9(3) . . ?
C74 C69 C70 117.9(4) . . ?
C74 C69 C68 123.6(4) . . ?
C70 C69 C68 118.4(4) . . ?
C71 C70 C69 120.8(4) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C70 C71 C72 119.8(4) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C73 C72 C71 119.5(4) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C74 C73 C72 120.6(4) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C69 121.2(4) . . ?
C73 C74 H74 119.4 . . ?
C69 C74 H74 119.4 . . ?
C76 C75 C80 122.3(4) . . ?
C76 C75 N6 119.9(3) . . ?
C80 C75 N6 117.6(4) . . ?
C77 C76 C75 118.1(4) . . ?
C77 C76 C81 118.2(4) . . ?
C75 C76 C81 123.7(4) . . ?
C78 C77 C76 120.7(4) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C79 C78 C77 120.4(4) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C80 121.3(4) . . ?
C78 C79 H79 119.4 . . ?
C80 C79 H79 119.4 . . ?
C79 C80 C75 117.1(4) . . ?
C79 C80 C84 121.1(4) . . ?
C75 C80 C84 121.8(4) . . ?
C76 C81 C82 109.2(4) . . ?
C76 C81 C83 113.5(4) . . ?
C82 C81 C83 110.1(4) . . ?
C76 C81 H81 108.0 . . ?
C82 C81 H81 108.0 . . ?
C83 C81 H81 108.0 . . ?
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 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C84 C85 113.8(4) . . ?
C80 C84 C86 113.1(3) . . ?
C85 C84 C86 110.3(3) . . ?
C80 C84 H84 106.4 . . ?
C85 C84 H84 106.4 . . ?
C86 C84 H84 106.4 . . ?
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 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_Cj1415
_database_code_depnum_ccdc_archive 'CCDC 1994985'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-28 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            'C51 H63 Mg N3 O2'
_chemical_formula_weight         774.35

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                   9.6620(19)
_cell_length_b                   25.268(5)
_cell_length_c                   17.731(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.75(3)
_cell_angle_gamma                90
_cell_volume                     4323.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8035
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      25.25

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.997
_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            60960
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.1384
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.935
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.248
_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             8035
_reflns_number_gt                5781
_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       '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)+(0.0718P)²+3.5707P] 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         8035
_refine_ls_number_parameters     522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.32067(9) 0.02504(3) 0.23259(5) 0.0217(2) Uani 1 1 d . . . . .
O1 O 0.45457(19) 0.04892(7) 0.31850(11) 0.0259(4) Uani 1 1 d . . . . .
N1 N 0.1512(2) 0.00243(9) 0.17376(13) 0.0256(5) Uani 1 1 d . . . . .
C1 C 0.0479(3) 0.03699(10) 0.15279(15) 0.0213(5) Uani 1 1 d . . . . .
O2 O 0.42988(19) 0.05973(8) 0.14515(11) 0.0318(5) Uani 1 1 d . . . . .
N2 N 0.1668(2) 0.09358(8) 0.23980(13) 0.0217(5) Uani 1 1 d . . . . .
C2 C -0.0625(3) 0.02173(11) 0.10440(16) 0.0263(6) Uani 1 1 d . . . . .
H2 H -0.136539 0.045502 0.092416 0.032 Uiso 1 1 calc R U . . .
N3 N 0.3484(2) -0.05860(8) 0.23065(13) 0.0229(5) Uani 1 1 d . . . . .
C3 C -0.0626(3) -0.02964(11) 0.07349(16) 0.0281(6) Uani 1 1 d . . . . .
H3 H -0.134552 -0.040164 0.038252 0.034 Uiso 1 1 calc R U . . .
C4 C 0.0417(3) -0.06460(11) 0.09438(16) 0.0264(6) Uani 1 1 d . . . . .
H4 H 0.043561 -0.098765 0.072078 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1457(3) -0.04979(10) 0.14880(15) 0.0212(5) Uani 1 1 d . . . . .
C6 C 0.0614(3) 0.08858(10) 0.18873(14) 0.0211(5) Uani 1 1 d . . . . .
C7 C -0.0397(3) 0.13083(10) 0.16569(15) 0.0230(6) Uani 1 1 d . . . . .
C8 C -0.1129(3) 0.16060(10) 0.21729(17) 0.0260(6) Uani 1 1 d . . . . .
H8 H -0.096805 0.155242 0.270010 0.031 Uiso 1 1 calc R U . . .
C9 C -0.2095(3) 0.19814(11) 0.19093(18) 0.0311(7) Uani 1 1 d . . . . .
H9 H -0.259066 0.218100 0.226146 0.037 Uiso 1 1 calc R U . . .
C10 C -0.2342(3) 0.20676(11) 0.11484(18) 0.0329(7) Uani 1 1 d . . . . .
H10 H -0.301862 0.231896 0.097855 0.039 Uiso 1 1 calc R U . . .
C11 C -0.1606(3) 0.17888(11) 0.06333(18) 0.0317(7) Uani 1 1 d . . . . .
H11 H -0.176219 0.184998 0.010742 0.038 Uiso 1 1 calc R U . . .
C12 C -0.0629(3) 0.14157(11) 0.08908(16) 0.0274(6) Uani 1 1 d . . . . .
H12 H -0.010878 0.123018 0.053445 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1842(3) 0.14121(10) 0.28285(16) 0.0238(6) Uani 1 1 d . . . . .
C14 C 0.2277(3) 0.18930(11) 0.25067(17) 0.0278(6) Uani 1 1 d . . . . .
C15 C 0.2496(3) 0.23272(11) 0.2988(2) 0.0356(7) Uani 1 1 d . . . . .
H15 H 0.280889 0.265108 0.278338 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2274(3) 0.22996(12) 0.3746(2) 0.0378(7) Uani 1 1 d . . . . .
H16 H 0.240508 0.260436 0.405482 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1858(3) 0.18266(12) 0.40595(18) 0.0337(7) Uani 1 1 d . . . . .
H17 H 0.171310 0.180890 0.458507 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1650(3) 0.13758(11) 0.36132(16) 0.0263(6) Uani 1 1 d . . . . .
C19 C 0.2564(3) 0.19551(11) 0.16777(18) 0.0314(7) Uani 1 1 d . . . . .
H19 H 0.229543 0.161772 0.141453 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1713(3) 0.24033(12) 0.1307(2) 0.0384(7) Uani 1 1 d . . . . .
H20A H 0.073704 0.236101 0.142069 0.058 Uiso 1 1 calc R U . . .
H20B H 0.180357 0.239214 0.075890 0.058 Uiso 1 1 calc R U . . .
H20C H 0.205453 0.274413 0.150326 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4113(3) 0.20501(13) 0.1572(2) 0.0405(8) Uani 1 1 d . . . . .
H21A H 0.440745 0.237340 0.183904 0.061 Uiso 1 1 calc R U . . .
H21B H 0.427066 0.208882 0.103258 0.061 Uiso 1 1 calc R U . . .
H21C H 0.464793 0.174866 0.177557 0.061 Uiso 1 1 calc R U . . .
C22 C 0.1208(3) 0.08551(11) 0.39595(16) 0.0270(6) Uani 1 1 d . . . . .
H22 H 0.168457 0.056622 0.368703 0.032 Uiso 1 1 calc R U . . .
C23 C -0.0349(3) 0.07590(12) 0.38418(18) 0.0341(7) Uani 1 1 d . . . . .
H23A H -0.085665 0.105865 0.404520 0.051 Uiso 1 1 calc R U . . .
H23B H -0.060099 0.043394 0.410372 0.051 Uiso 1 1 calc R U . . .
H23C H -0.058916 0.072288 0.330089 0.051 Uiso 1 1 calc R U . . .
C24 C 0.1640(3) 0.07995(13) 0.47965(16) 0.0347(7) Uani 1 1 d . . . . .
H24A H 0.262124 0.089152 0.487501 0.052 Uiso 1 1 calc R U . . .
H24B H 0.149460 0.043349 0.495745 0.052 Uiso 1 1 calc R U . . .
H24C H 0.107964 0.103795 0.509356 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2506(3) -0.08247(10) 0.18126(15) 0.0219(5) Uani 1 1 d . . . . .
C26 C 0.2567(3) -0.13886(11) 0.16098(16) 0.0279(6) Uani 1 1 d . . . . .
C27 C 0.1400(3) -0.17193(11) 0.16240(17) 0.0319(7) Uani 1 1 d . . . . .
H27 H 0.054960 -0.157898 0.178294 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1464(3) -0.22465(12) 0.14106(19) 0.0384(7) Uani 1 1 d . . . . .
H28 H 0.065994 -0.246244 0.141889 0.046 Uiso 1 1 calc R U . . .
C29 C 0.2700(4) -0.24578(12) 0.11857(19) 0.0427(8) Uani 1 1 d . . . . .
H29 H 0.274208 -0.281844 0.103726 0.051 Uiso 1 1 calc R U . . .
C30 C 0.3885(3) -0.21425(12) 0.11763(19) 0.0394(8) Uani 1 1 d . . . . .
H30 H 0.473722 -0.228564 0.102510 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3795(3) -0.16154(12) 0.13920(17) 0.0330(7) Uani 1 1 d . . . . .
H31 H 0.460471 -0.140209 0.139055 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4104(3) -0.09213(9) 0.28709(15) 0.0205(5) Uani 1 1 d . . . . .
C33 C 0.3288(3) -0.11700(10) 0.34083(15) 0.0227(6) Uani 1 1 d . . . . .
C34 C 0.3932(3) -0.14727(10) 0.39828(16) 0.0254(6) Uani 1 1 d . . . . .
H34 H 0.337702 -0.164427 0.433734 0.031 Uiso 1 1 calc R U . . .
C35 C 0.5355(3) -0.15292(10) 0.40488(16) 0.0255(6) Uani 1 1 d . . . . .
H35 H 0.577622 -0.173433 0.444588 0.031 Uiso 1 1 calc R U . . .
C36 C 0.6159(3) -0.12810(10) 0.35250(16) 0.0252(6) Uani 1 1 d . . . . .
H36 H 0.713882 -0.131586 0.357088 0.030 Uiso 1 1 calc R U . . .
C37 C 0.5566(3) -0.09828(10) 0.29354(16) 0.0221(6) Uani 1 1 d . . . . .
C38 C 0.1728(3) -0.10791(10) 0.34195(16) 0.0253(6) Uani 1 1 d . . . . .
H38 H 0.140101 -0.096926 0.289925 0.030 Uiso 1 1 calc R U . . .
C39 C 0.0905(3) -0.15650(12) 0.3623(2) 0.0400(8) Uani 1 1 d . . . . .
H39A H 0.112936 -0.185800 0.328847 0.060 Uiso 1 1 calc R U . . .
H39B H -0.008783 -0.148652 0.356559 0.060 Uiso 1 1 calc R U . . .
H39C H 0.114095 -0.166449 0.414815 0.060 Uiso 1 1 calc R U . . .
C40 C 0.1428(3) -0.06262(12) 0.3947(2) 0.0395(8) Uani 1 1 d . . . . .
H40A H 0.169775 -0.072756 0.446711 0.059 Uiso 1 1 calc R U . . .
H40B H 0.043553 -0.054454 0.391008 0.059 Uiso 1 1 calc R U . . .
H40C H 0.195657 -0.031349 0.380561 0.059 Uiso 1 1 calc R U . . .
C41 C 0.6521(3) -0.07410(10) 0.23674(16) 0.0254(6) Uani 1 1 d . . . . .
H41 H 0.593122 -0.056541 0.196172 0.030 Uiso 1 1 calc R U . . .
C42 C 0.7401(3) -0.11657(12) 0.19965(18) 0.0327(7) Uani 1 1 d . . . . .
H42A H 0.802702 -0.132940 0.238030 0.049 Uiso 1 1 calc R U . . .
H42B H 0.794577 -0.100179 0.160701 0.049 Uiso 1 1 calc R U . . .
H42C H 0.679162 -0.143680 0.176571 0.049 Uiso 1 1 calc R U . . .
C43 C 0.7476(3) -0.03207(12) 0.27363(18) 0.0339(7) Uani 1 1 d . . . . .
H43A H 0.691432 -0.003378 0.293360 0.051 Uiso 1 1 calc R U . . .
H43B H 0.808650 -0.017851 0.236010 0.051 Uiso 1 1 calc R U . . .
H43C H 0.803603 -0.048114 0.315117 0.051 Uiso 1 1 calc R U . . .
C44 C 0.5289(3) 0.09936(10) 0.31967(17) 0.0279(6) Uani 1 1 d . . . . .
H44A H 0.471373 0.127542 0.295259 0.033 Uiso 1 1 calc R U . . .
H44B H 0.616462 0.096305 0.293193 0.033 Uiso 1 1 calc R U . . .
C45 C 0.5574(3) 0.11113(11) 0.40206(17) 0.0324(7) Uani 1 1 d . . . . .
H45A H 0.477707 0.129231 0.423865 0.039 Uiso 1 1 calc R U . . .
H45B H 0.641137 0.133394 0.410026 0.039 Uiso 1 1 calc R U . . .
C46 C 0.5796(3) 0.05618(11) 0.43647(17) 0.0304(6) Uani 1 1 d . . . . .
H46A H 0.674829 0.043242 0.429300 0.036 Uiso 1 1 calc R U . . .
H46B H 0.562184 0.056192 0.491029 0.036 Uiso 1 1 calc R U . . .
C47 C 0.4731(3) 0.02303(10) 0.39216(15) 0.0253(6) Uani 1 1 d . . . . .
H47A H 0.506726 -0.013683 0.386366 0.030 Uiso 1 1 calc R U . . .
H47B H 0.384542 0.022119 0.418041 0.030 Uiso 1 1 calc R U . . .
C48 C 0.3492(3) 0.06327(13) 0.07330(17) 0.0336(7) Uani 1 1 d . . . . .
H48A H 0.267939 0.086660 0.078080 0.040 Uiso 1 1 calc R U . . .
H48B H 0.316514 0.027827 0.056647 0.040 Uiso 1 1 calc R U . . .
C49 C 0.4475(3) 0.08609(14) 0.01802(18) 0.0402(8) Uani 1 1 d . . . . .
H49A H 0.446034 0.125265 0.018780 0.048 Uiso 1 1 calc R U . . .
H49B H 0.424506 0.073613 -0.034007 0.048 Uiso 1 1 calc R U . . .
C50 C 0.5866(3) 0.06482(15) 0.04740(19) 0.0432(8) Uani 1 1 d . . . . .
H50A H 0.601792 0.028377 0.029022 0.052 Uiso 1 1 calc R U . . .
H50B H 0.663295 0.087700 0.031747 0.052 Uiso 1 1 calc R U . . .
C51 C 0.5757(3) 0.06568(14) 0.13160(18) 0.0381(7) Uani 1 1 d . . . . .
H51A H 0.629845 0.036313 0.155300 0.046 Uiso 1 1 calc R U . . .
H51B H 0.611314 0.099566 0.152785 0.046 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 1.983(2) . ?
Mg1 O1 2.042(2) . ?
Mg1 O2 2.108(2) . ?
Mg1 N3 2.131(2) . ?
Mg1 N2 2.290(2) . ?
O1 C44 1.463(3) . ?
O1 C47 1.464(3) . ?
N1 C1 1.364(3) . ?
N1 C5 1.392(3) . ?
C1 C2 1.391(4) . ?
C1 C6 1.454(4) . ?
O2 C51 1.448(3) . ?
O2 C48 1.464(3) . ?
N2 C6 1.336(3) . ?
N2 C13 1.431(3) . ?
C2 C3 1.409(4) . ?
C2 H2 0.9500 . ?
N3 C25 1.394(3) . ?
N3 C32 1.422(3) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(4) . ?
C4 H4 0.9500 . ?
C5 C25 1.409(4) . ?
C6 C7 1.491(3) . ?
C7 C12 1.393(4) . ?
C7 C8 1.402(4) . ?
C8 C9 1.395(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.415(4) . ?
C13 C18 1.416(4) . ?
C14 C15 1.399(4) . ?
C14 C19 1.517(4) . ?
C15 C16 1.373(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(4) . ?
C17 H17 0.9500 . ?
C18 C22 1.522(4) . ?
C19 C20 1.529(4) . ?
C19 C21 1.536(4) . ?
C19 H19 1.0000 . ?
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 1.528(4) . ?
C22 C24 1.529(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.471(4) . ?
C26 C31 1.389(4) . ?
C26 C27 1.404(4) . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.413(4) . ?
C32 C37 1.420(3) . ?
C33 C34 1.396(4) . ?
C33 C38 1.526(4) . ?
C34 C35 1.382(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(4) . ?
C36 H36 0.9500 . ?
C37 C41 1.526(4) . ?
C38 C40 1.515(4) . ?
C38 C39 1.516(4) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.532(4) . ?
C41 C42 1.536(4) . ?
C41 H41 1.0000 . ?
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 1.503(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.527(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.517(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.511(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.517(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.502(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 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
N1 Mg1 O1 162.80(10) . . ?
N1 Mg1 O2 99.37(9) . . ?
O1 Mg1 O2 95.98(8) . . ?
N1 Mg1 N3 78.87(9) . . ?
O1 Mg1 N3 103.28(8) . . ?
O2 Mg1 N3 109.44(9) . . ?
N1 Mg1 N2 74.05(9) . . ?
O1 Mg1 N2 97.16(8) . . ?
O2 Mg1 N2 94.35(9) . . ?
N3 Mg1 N2 146.44(9) . . ?
C44 O1 C47 109.75(19) . . ?
C44 O1 Mg1 124.14(16) . . ?
C47 O1 Mg1 125.40(15) . . ?
C1 N1 C5 120.3(2) . . ?
C1 N1 Mg1 122.27(18) . . ?
C5 N1 Mg1 117.28(17) . . ?
N1 C1 C2 121.3(2) . . ?
N1 C1 C6 113.9(2) . . ?
C2 C1 C6 124.7(2) . . ?
C51 O2 C48 109.3(2) . . ?
C51 O2 Mg1 133.67(18) . . ?
C48 O2 Mg1 113.66(16) . . ?
C6 N2 C13 120.5(2) . . ?
C6 N2 Mg1 111.50(16) . . ?
C13 N2 Mg1 127.26(16) . . ?
C1 C2 C3 118.8(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C25 N3 C32 115.7(2) . . ?
C25 N3 Mg1 110.94(16) . . ?
C32 N3 Mg1 128.96(17) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C25 114.2(2) . . ?
N1 C5 C4 119.0(2) . . ?
C25 C5 C4 126.8(2) . . ?
N2 C6 C1 115.5(2) . . ?
N2 C6 C7 125.9(2) . . ?
C1 C6 C7 118.6(2) . . ?
C12 C7 C8 118.0(2) . . ?
C12 C7 C6 118.6(2) . . ?
C8 C7 C6 123.4(2) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 121.7(3) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C18 120.5(2) . . ?
C14 C13 N2 122.5(2) . . ?
C18 C13 N2 116.9(2) . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 C19 118.7(3) . . ?
C13 C14 C19 123.4(2) . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 118.8(3) . . ?
C17 C18 C22 120.8(3) . . ?
C13 C18 C22 120.3(2) . . ?
C14 C19 C20 111.9(2) . . ?
C14 C19 C21 111.1(3) . . ?
C20 C19 C21 109.8(2) . . ?
C14 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 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 . . ?
C18 C22 C23 112.1(2) . . ?
C18 C22 C24 113.7(2) . . ?
C23 C22 C24 109.8(2) . . ?
C18 C22 H22 106.9 . . ?
C23 C22 H22 106.9 . . ?
C24 C22 H22 106.9 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C5 117.1(2) . . ?
N3 C25 C26 122.6(2) . . ?
C5 C25 C26 120.3(2) . . ?
C31 C26 C27 117.2(3) . . ?
C31 C26 C25 120.8(3) . . ?
C27 C26 C25 122.0(3) . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C26 C31 C30 122.5(3) . . ?
C26 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C33 C32 C37 118.8(2) . . ?
C33 C32 N3 120.7(2) . . ?
C37 C32 N3 120.4(2) . . ?
C34 C33 C32 119.5(2) . . ?
C34 C33 C38 118.6(2) . . ?
C32 C33 C38 121.7(2) . . ?
C35 C34 C33 121.7(3) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 118.9(3) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C37 121.6(2) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C32 119.5(2) . . ?
C36 C37 C41 118.2(2) . . ?
C32 C37 C41 122.3(2) . . ?
C40 C38 C39 110.3(2) . . ?
C40 C38 C33 109.9(2) . . ?
C39 C38 C33 114.3(2) . . ?
C40 C38 H38 107.4 . . ?
C39 C38 H38 107.4 . . ?
C33 C38 H38 107.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C43 111.5(2) . . ?
C37 C41 C42 111.6(2) . . ?
C43 C41 C42 109.4(2) . . ?
C37 C41 H41 108.1 . . ?
C43 C41 H41 108.1 . . ?
C42 C41 H41 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 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 . . ?
O1 C44 C45 104.7(2) . . ?
O1 C44 H44A 110.8 . . ?
C45 C44 H44A 110.8 . . ?
O1 C44 H44B 110.8 . . ?
C45 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
C44 C45 C46 102.9(2) . . ?
C44 C45 H45A 111.2 . . ?
C46 C45 H45A 111.2 . . ?
C44 C45 H45B 111.2 . . ?
C46 C45 H45B 111.2 . . ?
H45A C45 H45B 109.1 . . ?
C47 C46 C45 102.5(2) . . ?
C47 C46 H46A 111.3 . . ?
C45 C46 H46A 111.3 . . ?
C47 C46 H46B 111.3 . . ?
C45 C46 H46B 111.3 . . ?
H46A C46 H46B 109.2 . . ?
O1 C47 C46 105.4(2) . . ?
O1 C47 H47A 110.7 . . ?
C46 C47 H47A 110.7 . . ?
O1 C47 H47B 110.7 . . ?
C46 C47 H47B 110.7 . . ?
H47A C47 H47B 108.8 . . ?
O2 C48 C49 105.3(2) . . ?
O2 C48 H48A 110.7 . . ?
C49 C48 H48A 110.7 . . ?
O2 C48 H48B 110.7 . . ?
C49 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
C48 C49 C50 102.5(3) . . ?
C48 C49 H49A 111.3 . . ?
C50 C49 H49A 111.3 . . ?
C48 C49 H49B 111.3 . . ?
C50 C49 H49B 111.3 . . ?
H49A C49 H49B 109.2 . . ?
C51 C50 C49 103.5(3) . . ?
C51 C50 H50A 111.1 . . ?
C49 C50 H50A 111.1 . . ?
C51 C50 H50B 111.1 . . ?
C49 C50 H50B 111.1 . . ?
H50A C50 H50B 109.0 . . ?
O2 C51 C50 106.2(2) . . ?
O2 C51 H51A 110.5 . . ?
C50 C51 H51A 110.5 . . ?
O2 C51 H51B 110.5 . . ?
C50 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_Cj1410
_database_code_depnum_ccdc_archive 'CCDC 1994983'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-28 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            'C43 H47 I Mg N3'
_chemical_formula_weight         757.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.024(2)
_cell_length_b                   14.654(3)
_cell_length_c                   26.069(5)
_cell_angle_alpha                97.74(3)
_cell_angle_beta                 100.95(3)
_cell_angle_gamma                109.95(3)
_cell_volume                     3794.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14091
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             1564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.001
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_T_max  0.997
_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            54901
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.942
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14091
_reflns_number_gt                10718
_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       '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)+(0.0385P)²+5.7032P] 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         14091
_refine_ls_number_parameters     881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
I1 I 0.68245(3) 0.58501(2) 0.39795(2) 0.02698(7) Uani 1 1 d . . . . .
Mg1 Mg 0.49080(12) 0.61203(9) 0.33085(5) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.4020(3) 0.6788(2) 0.28135(11) 0.0167(6) Uani 1 1 d . . . . .
C1 C 0.3230(3) 0.7241(2) 0.29888(14) 0.0169(7) Uani 1 1 d . . . . .
I2 I 1.21226(4) 1.02712(2) -0.10590(2) 0.04384(10) Uani 1 1 d . . . . .
Mg2 Mg 1.11792(12) 0.84335(9) -0.16272(5) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.3951(3) 0.6809(2) 0.37969(12) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.2436(4) 0.7567(3) 0.26307(15) 0.0195(7) Uani 1 1 d . . . . .
H2 H 0.186780 0.786368 0.275098 0.023 Uiso 1 1 calc R U . . .
N3 N 0.5104(3) 0.5557(2) 0.25133(12) 0.0165(6) Uani 1 1 d . . . . .
C3 C 0.2486(4) 0.7455(3) 0.20990(15) 0.0215(8) Uani 1 1 d . . . . .
H3 H 0.196946 0.769019 0.185521 0.026 Uiso 1 1 calc R U . . .
N4 N 1.0402(3) 0.7042(2) -0.20805(12) 0.0162(6) Uani 1 1 d . . . . .
C4 C 0.3300(3) 0.6993(3) 0.19227(14) 0.0184(7) Uani 1 1 d . . . . .
H4 H 0.335363 0.691762 0.156095 0.022 Uiso 1 1 calc R U . . .
N5 N 1.0664(3) 0.7468(2) -0.10616(12) 0.0177(6) Uani 1 1 d . . . . .
C5 C 0.4028(3) 0.6647(2) 0.22887(14) 0.0169(7) Uani 1 1 d . . . . .
N6 N 1.1342(3) 0.8630(2) -0.24311(12) 0.0198(6) Uani 1 1 d . . . . .
C6 C 0.3254(3) 0.7278(2) 0.35495(14) 0.0181(7) Uani 1 1 d . . . . .
C7 C 0.2487(4) 0.7776(3) 0.38036(14) 0.0206(8) Uani 1 1 d . . . . .
C8 C 0.1560(4) 0.7245(3) 0.40652(15) 0.0250(8) Uani 1 1 d . . . . .
H8 H 0.147058 0.658650 0.409286 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0775(4) 0.7675(3) 0.42836(16) 0.0317(9) Uani 1 1 d . . . . .
H9 H 0.015228 0.730787 0.445908 0.038 Uiso 1 1 calc R U . . .
C10 C 0.0893(4) 0.8622(3) 0.42472(17) 0.0363(10) Uani 1 1 d . . . . .
H10 H 0.035235 0.891146 0.439664 0.044 Uiso 1 1 calc R U . . .
C11 C 0.1798(4) 0.9159(3) 0.39932(17) 0.0347(10) Uani 1 1 d . . . . .
H11 H 0.187963 0.981841 0.397107 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2592(4) 0.8745(3) 0.37695(16) 0.0269(9) Uani 1 1 d . . . . .
H12 H 0.320648 0.911927 0.359344 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4318(4) 0.7014(3) 0.43710(14) 0.0193(7) Uani 1 1 d . . . . .
C14 C 0.3761(4) 0.6281(3) 0.46484(15) 0.0212(8) Uani 1 1 d . . . . .
C15 C 0.4230(4) 0.6479(3) 0.51993(16) 0.0281(9) Uani 1 1 d . . . . .
H15 H 0.387342 0.598446 0.538976 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5207(4) 0.7384(3) 0.54774(16) 0.0323(9) Uani 1 1 d . . . . .
H16 H 0.550568 0.751411 0.585613 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5749(4) 0.8098(3) 0.51987(16) 0.0315(9) Uani 1 1 d . . . . .
H17 H 0.641381 0.872078 0.539208 0.038 Uiso 1 1 calc R U . . .
C18 C 0.5347(4) 0.7929(3) 0.46458(16) 0.0261(8) Uani 1 1 d . . . . .
C19 C 0.2673(4) 0.5274(3) 0.43599(16) 0.0259(8) Uani 1 1 d . . . . .
H19 H 0.235279 0.530905 0.398024 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1468(4) 0.5001(3) 0.46041(17) 0.0309(9) Uani 1 1 d . . . . .
H20A H 0.174324 0.491519 0.496884 0.046 Uiso 1 1 calc R U . . .
H20B H 0.077095 0.437935 0.438576 0.046 Uiso 1 1 calc R U . . .
H20C H 0.111945 0.553368 0.461365 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3226(4) 0.4443(3) 0.43552(18) 0.0335(10) Uani 1 1 d . . . . .
H21A H 0.399326 0.461168 0.419797 0.050 Uiso 1 1 calc R U . . .
H21B H 0.253141 0.381590 0.414221 0.050 Uiso 1 1 calc R U . . .
H21C H 0.350702 0.437145 0.472258 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6065(4) 0.8710(3) 0.43598(17) 0.0308(9) Uani 1 1 d . . . . .
H22 H 0.563899 0.846013 0.396744 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5943(5) 0.9714(3) 0.45272(19) 0.0379(10) Uani 1 1 d . . . . .
H23A H 0.500070 0.961219 0.448491 0.057 Uiso 1 1 calc R U . . .
H23B H 0.631989 1.016084 0.430123 0.057 Uiso 1 1 calc R U . . .
H23C H 0.643107 1.000849 0.490242 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7534(4) 0.8844(3) 0.4449(2) 0.0412(11) Uani 1 1 d . . . . .
H24A H 0.798521 0.911041 0.483020 0.062 Uiso 1 1 calc R U . . .
H24B H 0.795980 0.930852 0.424009 0.062 Uiso 1 1 calc R U . . .
H24C H 0.759724 0.820069 0.433559 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4761(3) 0.6021(2) 0.21443(14) 0.0167(7) Uani 1 1 d . . . . .
C26 C 0.5078(3) 0.5976(3) 0.16168(14) 0.0179(7) Uani 1 1 d . . . . .
C27 C 0.4841(4) 0.5073(3) 0.12769(14) 0.0202(8) Uani 1 1 d . . . . .
H27 H 0.442716 0.446226 0.137508 0.024 Uiso 1 1 calc R U . . .
C28 C 0.5211(4) 0.5072(3) 0.07969(15) 0.0247(8) Uani 1 1 d . . . . .
H28 H 0.505413 0.445947 0.056806 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5807(4) 0.5961(3) 0.06498(16) 0.0279(9) Uani 1 1 d . . . . .
H29 H 0.606038 0.595464 0.032117 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6034(4) 0.6853(3) 0.09783(15) 0.0255(8) Uani 1 1 d . . . . .
H30 H 0.643740 0.745927 0.087431 0.031 Uiso 1 1 calc R U . . .
C31 C 0.5677(4) 0.6867(3) 0.14597(15) 0.0217(8) Uani 1 1 d . . . . .
H31 H 0.583787 0.748412 0.168498 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5708(4) 0.4852(3) 0.23899(14) 0.0180(7) Uani 1 1 d . . . . .
C33 C 0.4925(4) 0.3841(3) 0.23321(15) 0.0198(8) Uani 1 1 d . . . . .
C34 C 0.5452(4) 0.3129(3) 0.21943(16) 0.0249(8) Uani 1 1 d . . . . .
H34 H 0.493342 0.244384 0.215277 0.030 Uiso 1 1 calc R U . . .
C35 C 0.6732(4) 0.3416(3) 0.21175(16) 0.0249(8) Uani 1 1 d . . . . .
H35 H 0.707502 0.292731 0.201170 0.030 Uiso 1 1 calc R U . . .
C36 C 0.7503(4) 0.4413(3) 0.21954(16) 0.0241(8) Uani 1 1 d . . . . .
H36 H 0.838888 0.460213 0.215577 0.029 Uiso 1 1 calc R U . . .
C37 C 0.7018(4) 0.5150(3) 0.23304(14) 0.0192(7) Uani 1 1 d . . . . .
C38 C 0.3529(4) 0.3517(3) 0.24206(17) 0.0281(9) Uani 1 1 d . . . . .
H38 H 0.316821 0.403888 0.234417 0.034 Uiso 1 1 calc R U . . .
C39 C 0.3586(5) 0.3458(4) 0.2999(2) 0.0472(13) Uani 1 1 d . . . . .
H39A H 0.394052 0.295260 0.308538 0.071 Uiso 1 1 calc R U . . .
H39B H 0.268693 0.327776 0.305507 0.071 Uiso 1 1 calc R U . . .
H39C H 0.416814 0.410496 0.323168 0.071 Uiso 1 1 calc R U . . .
C40 C 0.2547(4) 0.2514(3) 0.20506(17) 0.0304(9) Uani 1 1 d . . . . .
H40A H 0.285165 0.198168 0.213109 0.046 Uiso 1 1 calc R U . . .
H40B H 0.251225 0.255324 0.167611 0.046 Uiso 1 1 calc R U . . .
H40C H 0.165559 0.237085 0.211047 0.046 Uiso 1 1 calc R U . . .
C41 C 0.7937(4) 0.6235(3) 0.24184(15) 0.0211(8) Uani 1 1 d . . . . .
H41 H 0.739552 0.665461 0.245537 0.025 Uiso 1 1 calc R U . . .
C42 C 0.9038(4) 0.6536(3) 0.29344(16) 0.0264(8) Uani 1 1 d . . . . .
H42A H 0.863773 0.644779 0.323822 0.040 Uiso 1 1 calc R U . . .
H42B H 0.961931 0.723458 0.298500 0.040 Uiso 1 1 calc R U . . .
H42C H 0.956410 0.611793 0.291100 0.040 Uiso 1 1 calc R U . . .
C43 C 0.8559(4) 0.6441(3) 0.19455(16) 0.0273(9) Uani 1 1 d . . . . .
H43A H 0.921022 0.612499 0.193901 0.041 Uiso 1 1 calc R U . . .
H43B H 0.900544 0.716012 0.198576 0.041 Uiso 1 1 calc R U . . .
H43C H 0.785669 0.616957 0.161020 0.041 Uiso 1 1 calc R U . . .
C44 C 0.9822(3) 0.6259(2) -0.18592(14) 0.0158(7) Uani 1 1 d . . . . .
C45 C 0.9079(3) 0.5318(3) -0.21808(14) 0.0171(7) Uani 1 1 d . . . . .
H45 H 0.867978 0.477594 -0.202601 0.021 Uiso 1 1 calc R U . . .
C46 C 0.8926(4) 0.5177(3) -0.27320(15) 0.0212(8) Uani 1 1 d . . . . .
H46 H 0.838251 0.454539 -0.295785 0.025 Uiso 1 1 calc R U . . .
C47 C 0.9578(4) 0.5970(3) -0.29518(15) 0.0215(8) Uani 1 1 d . . . . .
H47 H 0.952334 0.587674 -0.332450 0.026 Uiso 1 1 calc R U . . .
C48 C 1.0303(3) 0.6892(3) -0.26156(14) 0.0176(7) Uani 1 1 d . . . . .
C49 C 1.0074(3) 0.6517(2) -0.12816(14) 0.0169(7) Uani 1 1 d . . . . .
C50 C 0.9739(4) 0.5689(3) -0.09954(13) 0.0182(7) Uani 1 1 d . . . . .
C51 C 0.8597(4) 0.5407(3) -0.08093(15) 0.0237(8) Uani 1 1 d . . . . .
H51 H 0.804777 0.578506 -0.083609 0.028 Uiso 1 1 calc R U . . .
C52 C 0.8247(4) 0.4577(3) -0.05840(16) 0.0276(9) Uani 1 1 d . . . . .
H52 H 0.746546 0.439684 -0.045529 0.033 Uiso 1 1 calc R U . . .
C53 C 0.9029(4) 0.4013(3) -0.05459(15) 0.0285(9) Uani 1 1 d . . . . .
H53 H 0.879073 0.344844 -0.038942 0.034 Uiso 1 1 calc R U . . .
C54 C 1.0155(5) 0.4274(3) -0.07361(16) 0.0314(9) Uani 1 1 d . . . . .
H54 H 1.069060 0.388514 -0.071352 0.038 Uiso 1 1 calc R U . . .
C55 C 1.0512(4) 0.5105(3) -0.09616(16) 0.0268(9) Uani 1 1 d . . . . .
H55 H 1.128786 0.527694 -0.109376 0.032 Uiso 1 1 calc R U . . .
C56 C 1.1113(4) 0.7833(2) -0.04914(14) 0.0179(7) Uani 1 1 d . . . . .
C57 C 1.0271(4) 0.8074(3) -0.01984(15) 0.0207(8) Uani 1 1 d . . . . .
C58 C 1.0797(4) 0.8517(3) 0.03413(16) 0.0271(9) Uani 1 1 d . . . . .
H58 H 1.023780 0.867471 0.054432 0.033 Uiso 1 1 calc R U . . .
C59 C 1.2115(4) 0.8734(3) 0.05897(16) 0.0307(9) Uani 1 1 d . . . . .
H59 H 1.245508 0.903641 0.095994 0.037 Uiso 1 1 calc R U . . .
C60 C 1.2942(4) 0.8508(3) 0.02969(16) 0.0293(9) Uani 1 1 d . . . . .
H60 H 1.384959 0.866255 0.046957 0.035 Uiso 1 1 calc R U . . .
C61 C 1.2466(4) 0.8061(3) -0.02435(16) 0.0227(8) Uani 1 1 d . . . . .
C62 C 0.8826(4) 0.7890(3) -0.04674(16) 0.0227(8) Uani 1 1 d . . . . .
H62 H 0.857247 0.743391 -0.082520 0.027 Uiso 1 1 calc R U . . .
C63 C 0.7868(4) 0.7389(3) -0.01412(18) 0.0355(10) Uani 1 1 d . . . . .
H63A H 0.806018 0.784286 0.020239 0.053 Uiso 1 1 calc R U . . .
H63B H 0.798662 0.677748 -0.007764 0.053 Uiso 1 1 calc R U . . .
H63C H 0.694658 0.722867 -0.034016 0.053 Uiso 1 1 calc R U . . .
C64 C 0.8671(4) 0.8857(3) -0.05554(19) 0.0326(10) Uani 1 1 d . . . . .
H64A H 0.888279 0.930565 -0.020844 0.049 Uiso 1 1 calc R U . . .
H64B H 0.775086 0.871290 -0.074921 0.049 Uiso 1 1 calc R U . . .
H64C H 0.928158 0.917225 -0.076499 0.049 Uiso 1 1 calc R U . . .
C65 C 1.3405(4) 0.7838(3) -0.05504(18) 0.0297(9) Uani 1 1 d . . . . .
H65 H 1.288392 0.752515 -0.092960 0.036 Uiso 1 1 calc R U . . .
C66 C 1.3946(6) 0.7099(4) -0.0333(2) 0.0532(14) Uani 1 1 d . . . . .
H66A H 1.450084 0.739920 0.003295 0.080 Uiso 1 1 calc R U . . .
H66B H 1.448356 0.692711 -0.056012 0.080 Uiso 1 1 calc R U . . .
H66C H 1.319998 0.649694 -0.033287 0.080 Uiso 1 1 calc R U . . .
C67 C 1.4573(5) 0.8773(4) -0.0556(3) 0.0541(14) Uani 1 1 d . . . . .
H67A H 1.423185 0.927154 -0.066614 0.081 Uiso 1 1 calc R U . . .
H67B H 1.505816 0.860427 -0.080800 0.081 Uiso 1 1 calc R U . . .
H67C H 1.517603 0.904254 -0.019626 0.081 Uiso 1 1 calc R U . . .
C68 C 1.0972(3) 0.7799(3) -0.27949(14) 0.0183(7) Uani 1 1 d . . . . .
C69 C 1.1246(4) 0.7696(3) -0.33322(15) 0.0235(8) Uani 1 1 d . . . . .
C70 C 1.0966(4) 0.8253(3) -0.37024(16) 0.0293(9) Uani 1 1 d . . . . .
H70 H 1.054774 0.870509 -0.362264 0.035 Uiso 1 1 calc R U . . .
C71 C 1.1307(5) 0.8140(3) -0.41875(17) 0.0360(10) Uani 1 1 d . . . . .
H71 H 1.111219 0.851493 -0.443895 0.043 Uiso 1 1 calc R U . . .
C72 C 1.1920(5) 0.7493(3) -0.43099(17) 0.0364(10) Uani 1 1 d . . . . .
H72 H 1.214720 0.742681 -0.464293 0.044 Uiso 1 1 calc R U . . .
C73 C 1.2203(4) 0.6943(3) -0.39515(17) 0.0338(10) Uani 1 1 d . . . . .
H73 H 1.262904 0.649774 -0.403561 0.041 Uiso 1 1 calc R U . . .
C74 C 1.1864(4) 0.7039(3) -0.34626(15) 0.0269(9) Uani 1 1 d . . . . .
H74 H 1.205460 0.665325 -0.321633 0.032 Uiso 1 1 calc R U . . .
C75 C 1.1897(4) 0.9564(3) -0.25792(14) 0.0196(8) Uani 1 1 d . . . . .
C76 C 1.1080(4) 1.0117(3) -0.26420(17) 0.0284(9) Uani 1 1 d . . . . .
C77 C 1.1572(4) 1.1008(3) -0.28109(19) 0.0331(10) Uani 1 1 d . . . . .
H77 H 1.102597 1.138273 -0.287102 0.040 Uiso 1 1 calc R U . . .
C78 C 1.2831(4) 1.1351(3) -0.28917(17) 0.0294(9) Uani 1 1 d . . . . .
H78 H 1.313916 1.195075 -0.301406 0.035 Uiso 1 1 calc R U . . .
C79 C 1.3652(4) 1.0827(3) -0.27956(16) 0.0267(9) Uani 1 1 d . . . . .
H79 H 1.453433 1.108579 -0.283818 0.032 Uiso 1 1 calc R U . . .
C80 C 1.3202(4) 0.9923(3) -0.26369(15) 0.0218(8) Uani 1 1 d . . . . .
C81 C 0.9687(4) 0.9735(3) -0.2552(2) 0.0391(11) Uani 1 1 d . . . . .
H81 H 0.970475 0.932907 -0.227345 0.047 Uiso 1 1 calc R U . . .
C82 C 0.8666(5) 0.9050(4) -0.3057(2) 0.0580(16) Uani 1 1 d . . . . .
H82A H 0.876216 0.937488 -0.335999 0.087 Uiso 1 1 calc R U . . .
H82B H 0.776515 0.890620 -0.300777 0.087 Uiso 1 1 calc R U . . .
H82C H 0.881445 0.842771 -0.312847 0.087 Uiso 1 1 calc R U . . .
C83 C 0.9262(6) 1.0567(4) -0.2339(3) 0.073(2) Uani 1 1 d . . . . .
H83A H 0.991192 1.098046 -0.200620 0.109 Uiso 1 1 calc R U . . .
H83B H 0.838146 1.027978 -0.227038 0.109 Uiso 1 1 calc R U . . .
H83C H 0.922023 1.097657 -0.260507 0.109 Uiso 1 1 calc R U . . .
C84 C 1.4140(4) 0.9377(3) -0.25116(16) 0.0259(8) Uani 1 1 d . . . . .
H84 H 1.358944 0.868607 -0.249434 0.031 Uiso 1 1 calc R U . . .
C85 C 1.4896(5) 0.9304(3) -0.29454(19) 0.0379(11) Uani 1 1 d . . . . .
H85A H 1.425981 0.904095 -0.329800 0.057 Uiso 1 1 calc R U . . .
H85B H 1.537093 0.885816 -0.287867 0.057 Uiso 1 1 calc R U . . .
H85C H 1.553823 0.996567 -0.293563 0.057 Uiso 1 1 calc R U . . .
C86 C 1.5121(4) 0.9884(3) -0.19629(18) 0.0352(10) Uani 1 1 d . . . . .
H86A H 1.567887 1.056303 -0.197030 0.053 Uiso 1 1 calc R U . . .
H86B H 1.568808 0.950796 -0.187685 0.053 Uiso 1 1 calc R U . . .
H86C H 1.462365 0.990592 -0.169026 0.053 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 2.6520(15) . ?
Mg1 N1 2.023(3) . ?
Mg1 N2 2.155(3) . ?
Mg1 N3 2.204(3) . ?
N1 C5 1.358(4) . ?
N1 C1 1.368(4) . ?
C1 C2 1.401(5) . ?
C1 C6 1.450(5) . ?
I2 Mg2 2.6375(16) . ?
Mg2 N4 2.015(3) . ?
Mg2 N6 2.186(3) . ?
Mg2 N5 2.197(3) . ?
N2 C6 1.330(5) . ?
N2 C13 1.435(5) . ?
C2 C3 1.387(5) . ?
C2 H2 0.9500 . ?
N3 C25 1.321(4) . ?
N3 C32 1.440(4) . ?
C3 C4 1.402(5) . ?
C3 H3 0.9500 . ?
N4 C48 1.360(5) . ?
N4 C44 1.370(4) . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
N5 C49 1.312(4) . ?
N5 C56 1.437(5) . ?
C5 C25 1.471(5) . ?
N6 C68 1.323(5) . ?
N6 C75 1.434(4) . ?
C6 C7 1.481(5) . ?
C7 C12 1.401(5) . ?
C7 C8 1.407(5) . ?
C8 C9 1.391(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.407(5) . ?
C13 C18 1.412(5) . ?
C14 C15 1.385(5) . ?
C14 C19 1.527(5) . ?
C15 C16 1.383(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C18 C22 1.525(5) . ?
C19 C20 1.536(5) . ?
C19 C21 1.537(6) . ?
C19 H19 1.0000 . ?
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 C24 1.530(6) . ?
C22 C23 1.535(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.480(5) . ?
C26 C27 1.402(5) . ?
C26 C31 1.402(5) . ?
C27 C28 1.388(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.404(5) . ?
C32 C33 1.408(5) . ?
C33 C34 1.395(5) . ?
C33 C38 1.521(5) . ?
C34 C35 1.390(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(5) . ?
C36 H36 0.9500 . ?
C37 C41 1.523(5) . ?
C38 C39 1.513(6) . ?
C38 C40 1.549(6) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.527(5) . ?
C41 C43 1.537(5) . ?
C41 H41 1.0000 . ?
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 1.391(5) . ?
C44 C49 1.450(5) . ?
C45 C46 1.393(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.401(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(5) . ?
C47 H47 0.9500 . ?
C48 C68 1.470(5) . ?
C49 C50 1.485(5) . ?
C50 C51 1.386(5) . ?
C50 C55 1.399(5) . ?
C51 C52 1.389(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.410(5) . ?
C56 C61 1.411(5) . ?
C57 C58 1.387(5) . ?
C57 C62 1.528(5) . ?
C58 C59 1.379(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.387(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(6) . ?
C60 H60 0.9500 . ?
C61 C65 1.515(5) . ?
C62 C64 1.525(5) . ?
C62 C63 1.535(5) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.524(6) . ?
C65 C67 1.531(6) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.487(5) . ?
C69 C74 1.398(6) . ?
C69 C70 1.402(5) . ?
C70 C71 1.390(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.377(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.373(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.398(6) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.398(5) . ?
C75 C76 1.405(5) . ?
C76 C77 1.398(5) . ?
C76 C81 1.521(6) . ?
C77 C78 1.374(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.382(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.396(5) . ?
C79 H79 0.9500 . ?
C80 C84 1.524(5) . ?
C81 C83 1.522(7) . ?
C81 C82 1.523(8) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C86 1.532(6) . ?
C84 C85 1.540(6) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 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 76.04(12) . . ?
N1 Mg1 N3 75.66(12) . . ?
N2 Mg1 N3 150.11(12) . . ?
N1 Mg1 I1 158.90(10) . . ?
N2 Mg1 I1 106.27(9) . . ?
N3 Mg1 I1 103.59(9) . . ?
C5 N1 C1 119.8(3) . . ?
C5 N1 Mg1 120.1(2) . . ?
C1 N1 Mg1 119.2(2) . . ?
N1 C1 C2 120.4(3) . . ?
N1 C1 C6 113.7(3) . . ?
C2 C1 C6 125.8(3) . . ?
N4 Mg2 N6 75.35(12) . . ?
N4 Mg2 N5 75.47(12) . . ?
N6 Mg2 N5 150.73(12) . . ?
N4 Mg2 I2 177.68(11) . . ?
N6 Mg2 I2 103.47(9) . . ?
N5 Mg2 I2 105.77(9) . . ?
C6 N2 C13 119.1(3) . . ?
C6 N2 Mg1 115.2(2) . . ?
C13 N2 Mg1 123.3(2) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C25 N3 C32 119.6(3) . . ?
C25 N3 Mg1 113.6(2) . . ?
C32 N3 Mg1 126.3(2) . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C48 N4 C44 119.9(3) . . ?
C48 N4 Mg2 120.3(2) . . ?
C44 N4 Mg2 119.3(2) . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C49 N5 C56 122.3(3) . . ?
C49 N5 Mg2 114.6(2) . . ?
C56 N5 Mg2 122.5(2) . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C25 113.7(3) . . ?
C4 C5 C25 124.2(3) . . ?
C68 N6 C75 118.8(3) . . ?
C68 N6 Mg2 115.4(2) . . ?
C75 N6 Mg2 125.7(2) . . ?
N2 C6 C1 115.5(3) . . ?
N2 C6 C7 124.3(3) . . ?
C1 C6 C7 120.1(3) . . ?
C12 C7 C8 118.2(3) . . ?
C12 C7 C6 122.5(3) . . ?
C8 C7 C6 119.2(3) . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C18 120.9(3) . . ?
C14 C13 N2 120.6(3) . . ?
C18 C13 N2 118.1(3) . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 C19 119.2(3) . . ?
C13 C14 C19 122.1(3) . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 117.8(4) . . ?
C17 C18 C22 119.2(4) . . ?
C13 C18 C22 122.9(3) . . ?
C14 C19 C20 112.9(3) . . ?
C14 C19 C21 111.1(3) . . ?
C20 C19 C21 109.1(3) . . ?
C14 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 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 . . ?
C18 C22 C24 110.7(4) . . ?
C18 C22 C23 112.7(3) . . ?
C24 C22 C23 110.3(4) . . ?
C18 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C5 115.5(3) . . ?
N3 C25 C26 125.6(3) . . ?
C5 C25 C26 118.9(3) . . ?
C27 C26 C31 118.9(3) . . ?
C27 C26 C25 122.2(3) . . ?
C31 C26 C25 118.9(3) . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C37 C32 C33 121.0(3) . . ?
C37 C32 N3 122.1(3) . . ?
C33 C32 N3 116.9(3) . . ?
C34 C33 C32 118.9(3) . . ?
C34 C33 C38 119.9(3) . . ?
C32 C33 C38 121.2(3) . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 121.8(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 118.0(3) . . ?
C36 C37 C41 118.7(3) . . ?
C32 C37 C41 123.3(3) . . ?
C39 C38 C33 110.2(3) . . ?
C39 C38 C40 109.6(3) . . ?
C33 C38 C40 113.6(3) . . ?
C39 C38 H38 107.8 . . ?
C33 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 110.5(3) . . ?
C37 C41 C43 112.0(3) . . ?
C42 C41 C43 109.8(3) . . ?
C37 C41 H41 108.1 . . ?
C42 C41 H41 108.1 . . ?
C43 C41 H41 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 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 . . ?
N4 C44 C45 120.5(3) . . ?
N4 C44 C49 113.9(3) . . ?
C45 C44 C49 125.6(3) . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C47 119.7(3) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 118.7(3) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
N4 C48 C47 121.7(3) . . ?
N4 C48 C68 113.7(3) . . ?
C47 C48 C68 124.5(3) . . ?
N5 C49 C44 115.7(3) . . ?
N5 C49 C50 126.4(3) . . ?
C44 C49 C50 117.7(3) . . ?
C51 C50 C55 118.3(3) . . ?
C51 C50 C49 122.0(3) . . ?
C55 C50 C49 119.4(3) . . ?
C50 C51 C52 120.8(4) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C53 C52 C51 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 120.3(4) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C50 120.6(4) . . ?
C54 C55 H55 119.7 . . ?
C50 C55 H55 119.7 . . ?
C57 C56 C61 120.6(3) . . ?
C57 C56 N5 120.8(3) . . ?
C61 C56 N5 118.0(3) . . ?
C58 C57 C56 118.4(4) . . ?
C58 C57 C62 120.1(3) . . ?
C56 C57 C62 121.4(3) . . ?
C59 C58 C57 121.5(4) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C58 C59 C60 119.8(4) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C59 C60 C61 121.2(4) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C60 C61 C56 118.5(4) . . ?
C60 C61 C65 119.6(4) . . ?
C56 C61 C65 121.9(3) . . ?
C64 C62 C57 111.1(3) . . ?
C64 C62 C63 109.7(3) . . ?
C57 C62 C63 111.7(3) . . ?
C64 C62 H62 108.1 . . ?
C57 C62 H62 108.1 . . ?
C63 C62 H62 108.1 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 C66 111.7(4) . . ?
C61 C65 C67 112.8(3) . . ?
C66 C65 C67 109.3(4) . . ?
C61 C65 H65 107.6 . . ?
C66 C65 H65 107.6 . . ?
C67 C65 H65 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N6 C68 C48 114.1(3) . . ?
N6 C68 C69 127.2(3) . . ?
C48 C68 C69 118.5(3) . . ?
C74 C69 C70 118.8(4) . . ?
C74 C69 C68 117.9(3) . . ?
C70 C69 C68 123.3(4) . . ?
C71 C70 C69 119.5(4) . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C72 C71 C70 121.2(4) . . ?
C72 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C73 C72 C71 120.1(4) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C74 119.8(4) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C73 C74 C69 120.7(4) . . ?
C73 C74 H74 119.7 . . ?
C69 C74 H74 119.7 . . ?
C80 C75 C76 121.8(3) . . ?
C80 C75 N6 121.7(3) . . ?
C76 C75 N6 116.4(3) . . ?
C77 C76 C75 117.6(4) . . ?
C77 C76 C81 121.4(4) . . ?
C75 C76 C81 121.0(3) . . ?
C78 C77 C76 121.2(4) . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C77 C78 C79 120.3(4) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C78 C79 C80 120.9(4) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C79 C80 C75 118.0(4) . . ?
C79 C80 C84 120.1(3) . . ?
C75 C80 C84 121.9(3) . . ?
C76 C81 C83 112.9(4) . . ?
C76 C81 C82 111.2(4) . . ?
C83 C81 C82 110.9(5) . . ?
C76 C81 H81 107.2 . . ?
C83 C81 H81 107.2 . . ?
C82 C81 H81 107.2 . . ?
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 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C84 C86 110.0(3) . . ?
C80 C84 C85 112.5(3) . . ?
C86 C84 C85 110.6(3) . . ?
C80 C84 H84 107.9 . . ?
C86 C84 H84 107.9 . . ?
C85 C84 H84 107.9 . . ?
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 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

_refine_diff_density_max         1.084
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.087

