# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_cj1701
_database_code_depnum_ccdc_archive 'CCDC 2378880'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H138 N4 Sr2'
_chemical_formula_weight         1571.38

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                   12.450(3)
_cell_length_b                   14.510(3)
_cell_length_c                   14.600(3)
_cell_angle_alpha                106.13(3)
_cell_angle_beta                 102.37(3)
_cell_angle_gamma                112.91(3)
_cell_volume                     2173.4(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8883
_cell_measurement_theta_min      1.559
_cell_measurement_theta_max      26.372

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             842
_exptl_transmission_factor_min   'Value not reported by XDS'
_exptl_transmission_factor_max   'Value not reported by XDS'
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.004
_exptl_absorpt_coefficient_mu    1.275
_shelx_estimated_absorpt_T_min   'Value not reported by XDS'
_shelx_estimated_absorpt_T_max   'Value not reported by XDS'
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  MX2
_diffrn_measurement_method       'Dectris Eiger 16M'
_diffrn_detector_area_resol_mean 13.3
_diffrn_reflns_number            55314
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_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         1.559
_diffrn_reflns_theta_max         26.372
_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             8883
_reflns_number_gt                7897
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1217P)²+1.4844P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8883
_refine_ls_number_parameters     488
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.2060
_refine_ls_wR_factor_gt          0.2004
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.042
_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
Sr1 Sr 0.63497(4) 0.10982(3) 0.61702(3) 0.05474(16) Uani 1 1 d . . . . .
N1 N 0.7630(3) 0.2954(2) 0.7628(2) 0.0435(6) Uani 1 1 d . . . . .
N2 N 0.5291(3) 0.2308(2) 0.6023(2) 0.0458(6) Uani 1 1 d . . . . .
C26 C 0.7587(3) 0.3879(3) 0.7964(2) 0.0435(7) Uani 1 1 d . . . . .
C2 C 0.8556(3) 0.2467(3) 0.8954(2) 0.0453(7) Uani 1 1 d . . . . .
C4 C 1.0463(3) 0.2335(3) 0.9037(3) 0.0478(7) Uani 1 1 d . . . . .
C1 C 0.8643(3) 0.2852(3) 0.8170(2) 0.0426(6) Uani 1 1 d . . . . .
C7 C 0.7481(3) 0.2350(3) 0.9334(3) 0.0474(7) Uani 1 1 d . . . . .
H7 H 0.721333 0.288019 0.919666 0.057 Uiso 1 1 calc R U . . .
C3 C 0.9464(3) 0.2210(3) 0.9362(3) 0.0478(7) Uani 1 1 d . . . . .
H3 H 0.939855 0.193863 0.988110 0.057 Uiso 1 1 calc R U . . .
C31 C 0.3041(3) 0.0966(3) 0.5135(3) 0.0507(8) Uani 1 1 d . . . . .
C6 C 0.9673(3) 0.3027(3) 0.7852(3) 0.0468(7) Uani 1 1 d . . . . .
C27 C 0.6597(3) 0.4021(3) 0.7480(3) 0.0484(7) Uani 1 1 d . . . . .
H27 H 0.665567 0.471364 0.780272 0.058 Uiso 1 1 calc R U . . .
C5 C 1.0550(3) 0.2757(3) 0.8291(3) 0.0489(7) Uani 1 1 d . . . . .
H5 H 1.123877 0.286468 0.807253 0.059 Uiso 1 1 calc R U . . .
C30 C 0.4214(3) 0.1619(3) 0.5113(3) 0.0475(7) Uani 1 1 d . . . . .
C25 C 0.8622(3) 0.4835(3) 0.8911(3) 0.0512(8) Uani 1 1 d . . . . .
H25A H 0.859621 0.466362 0.951181 0.077 Uiso 1 1 calc R U . . .
H25B H 0.850870 0.548127 0.899194 0.077 Uiso 1 1 calc R U . . .
H25C H 0.943242 0.498250 0.884347 0.077 Uiso 1 1 calc R U . . .
C28 C 0.5534(3) 0.3295(3) 0.6592(3) 0.0476(7) Uani 1 1 d . . . . .
C19 C 0.9828(4) 0.3547(3) 0.7078(3) 0.0529(8) Uani 1 1 d . . . . .
H19 H 0.932424 0.394153 0.709904 0.063 Uiso 1 1 calc R U . . .
C33 C 0.2205(3) 0.0071(3) 0.3277(3) 0.0507(8) Uani 1 1 d . . . . .
H33 H 0.152942 -0.045567 0.265527 0.061 Uiso 1 1 calc R U . . .
C13 C 1.1456(4) 0.2051(3) 0.9480(3) 0.0520(8) Uani 1 1 d . . . . .
H13 H 1.206661 0.222373 0.912584 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6333(4) 0.1220(3) 0.8765(3) 0.0540(8) Uani 1 1 d . . . . .
H8A H 0.605763 0.104857 0.802197 0.065 Uiso 1 1 calc R U . . .
H8B H 0.656322 0.066714 0.887243 0.065 Uiso 1 1 calc R U . . .
C32 C 0.2049(3) 0.0180(3) 0.4211(3) 0.0519(8) Uani 1 1 d . . . . .
H32 H 0.126720 -0.027897 0.422453 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4630(4) 0.3741(3) 0.6327(3) 0.0598(9) Uani 1 1 d . . . . .
H29A H 0.399900 0.325389 0.563950 0.090 Uiso 1 1 calc R U . . .
H29B H 0.509839 0.447210 0.634732 0.090 Uiso 1 1 calc R U . . .
H29C H 0.421564 0.378124 0.682584 0.090 Uiso 1 1 calc R U . . .
C34 C 0.3355(4) 0.0737(3) 0.3259(3) 0.0524(8) Uani 1 1 d . . . . .
H34 H 0.345369 0.065840 0.261832 0.063 Uiso 1 1 calc R U . . .
C35 C 0.4361(4) 0.1513(3) 0.4153(3) 0.0554(8) Uani 1 1 d . . . . .
C12 C 0.7865(4) 0.2653(3) 1.0486(3) 0.0584(9) Uani 1 1 d . . . . .
H12A H 0.814568 0.214962 1.065552 0.070 Uiso 1 1 calc R U . . .
H12B H 0.857778 0.340337 1.085145 0.070 Uiso 1 1 calc R U . . .
C39 C 0.5598(4) 0.2273(3) 0.4118(3) 0.0607(9) Uani 1 1 d . . . . .
H39 H 0.629241 0.243163 0.473062 0.073 Uiso 1 1 calc R U . . .
C36 C 0.2792(4) 0.1129(4) 0.6135(3) 0.0626(10) Uani 1 1 d . . . . .
H36 H 0.359314 0.169504 0.671540 0.075 Uiso 1 1 calc R U . . .
C11 C 0.6790(4) 0.2594(4) 1.0850(3) 0.0626(10) Uani 1 1 d . . . . .
H11A H 0.706391 0.276456 1.159232 0.075 Uiso 1 1 calc R U . . .
H11B H 0.656064 0.314623 1.074017 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5652(4) 0.1466(3) 1.0278(3) 0.0612(9) Uani 1 1 d . . . . .
H10A H 0.495289 0.146324 1.049904 0.073 Uiso 1 1 calc R U . . .
H10B H 0.585396 0.092274 1.044544 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5252(4) 0.1150(4) 0.9125(3) 0.0614(9) Uani 1 1 d . . . . .
H9A H 0.495789 0.164440 0.894984 0.074 Uiso 1 1 calc R U . . .
H9B H 0.454640 0.039549 0.876620 0.074 Uiso 1 1 calc R U . . .
C42 C 0.1873(5) 0.2475(4) 0.3620(4) 0.0684(11) Uani 1 1 d . . . . .
H42 H 0.240946 0.223330 0.392026 0.082 Uiso 1 1 calc R U . . .
C43 C 0.0628(5) 0.1795(4) 0.3177(4) 0.0740(12) Uani 1 1 d . . . . .
H43 H 0.029840 0.108248 0.317228 0.089 Uiso 1 1 calc R U . . .
C41 C 0.5848(4) 0.1794(4) 0.3164(3) 0.0680(11) Uani 1 1 d . . . . .
H41A H 0.572749 0.106051 0.306966 0.102 Uiso 1 1 calc R U . . .
H41B H 0.670991 0.226330 0.324628 0.102 Uiso 1 1 calc R U . . .
H41C H 0.526518 0.175123 0.256323 0.102 Uiso 1 1 calc R U . . .
C21 C 1.1285(5) 0.4952(4) 0.6596(4) 0.0727(12) Uani 1 1 d . . . . .
H21A H 1.082726 0.537833 0.665454 0.087 Uiso 1 1 calc R U . . .
H21B H 1.217621 0.546582 0.677382 0.087 Uiso 1 1 calc R U . . .
C24 C 0.9325(4) 0.2731(4) 0.5989(3) 0.0637(10) Uani 1 1 d . . . . .
H24A H 0.843390 0.220963 0.580346 0.076 Uiso 1 1 calc R U . . .
H24B H 0.979064 0.231104 0.593898 0.076 Uiso 1 1 calc R U . . .
C14 C 1.0903(5) 0.0839(4) 0.9224(4) 0.0742(12) Uani 1 1 d . . . . .
H14A H 1.052505 0.043038 0.847114 0.089 Uiso 1 1 calc R U . . .
H14B H 1.023231 0.061325 0.950444 0.089 Uiso 1 1 calc R U . . .
C22 C 1.0766(5) 0.4136(4) 0.5517(4) 0.0698(11) Uani 1 1 d . . . . .
H22A H 1.129638 0.378171 0.543419 0.084 Uiso 1 1 calc R U . . .
H22B H 1.078723 0.451701 0.504851 0.084 Uiso 1 1 calc R U . . .
C20 C 1.1176(5) 0.4400(4) 0.7358(3) 0.0714(12) Uani 1 1 d . . . . .
H20A H 1.171436 0.404652 0.735979 0.086 Uiso 1 1 calc R U . . .
H20B H 1.147830 0.496198 0.805591 0.086 Uiso 1 1 calc R U . . .
C23 C 0.9436(5) 0.3274(5) 0.5231(4) 0.0770(13) Uani 1 1 d . . . . .
H23A H 0.915129 0.271117 0.453674 0.092 Uiso 1 1 calc R U . . .
H23B H 0.888261 0.361275 0.521384 0.092 Uiso 1 1 calc R U . . .
C37 C 0.2317(6) 0.0085(5) 0.6320(4) 0.0804(13) Uani 1 1 d . . . . .
H37A H 0.149356 -0.045569 0.579155 0.121 Uiso 1 1 calc R U . . .
H37B H 0.224480 0.024495 0.699566 0.121 Uiso 1 1 calc R U . . .
H37C H 0.290513 -0.020554 0.629356 0.121 Uiso 1 1 calc R U . . .
C15 C 1.1909(5) 0.0560(4) 0.9670(5) 0.0831(15) Uani 1 1 d . . . . .
H15A H 1.150990 -0.022335 0.954611 0.100 Uiso 1 1 calc R U . . .
H15B H 1.251271 0.068788 0.931517 0.100 Uiso 1 1 calc R U . . .
C18 C 1.2187(6) 0.2746(5) 1.0600(4) 0.0870(16) Uani 1 1 d . . . . .
H18A H 1.160332 0.265586 1.097494 0.104 Uiso 1 1 calc R U . . .
H18B H 1.260469 0.352313 1.070343 0.104 Uiso 1 1 calc R U . . .
C49 C 0.5248(5) 0.4277(4) 0.9369(5) 0.0816(13) Uani 1 1 d . . . . .
H49 H 0.543059 0.378399 0.893393 0.098 Uiso 1 1 calc R U . . .
C16 C 1.2593(6) 0.1229(6) 1.0790(5) 0.0934(19) Uani 1 1 d . . . . .
H16A H 1.325943 0.104953 1.103827 0.112 Uiso 1 1 calc R U . . .
H16B H 1.200519 0.104060 1.115174 0.112 Uiso 1 1 calc R U . . .
C47 C 0.2381(6) 0.3523(4) 0.3642(5) 0.0861(15) Uani 1 1 d . . . . .
H47 H 0.325782 0.400205 0.395307 0.103 Uiso 1 1 calc R U . . .
C40 C 0.5621(5) 0.3345(4) 0.4189(4) 0.0776(13) Uani 1 1 d . . . . .
H40A H 0.495471 0.321164 0.359021 0.116 Uiso 1 1 calc R U . . .
H40B H 0.643418 0.385130 0.420991 0.116 Uiso 1 1 calc R U . . .
H40C H 0.548931 0.366432 0.481310 0.116 Uiso 1 1 calc R U . . .
C44 C -0.0167(6) 0.2119(6) 0.2736(4) 0.0985(19) Uani 1 1 d . . . . .
H44 H -0.104392 0.163975 0.242246 0.118 Uiso 1 1 calc R U . . .
C45 C 0.0346(8) 0.3173(6) 0.2760(4) 0.101(2) Uani 1 1 d . U . . .
H45 H -0.018679 0.341716 0.245891 0.121 Uiso 1 1 calc R U . . .
C38 C 0.1816(5) 0.1546(4) 0.6119(4) 0.0819(14) Uani 1 1 d . . . . .
H38A H 0.210192 0.220438 0.597636 0.123 Uiso 1 1 calc R U . . .
H38B H 0.172276 0.171859 0.678627 0.123 Uiso 1 1 calc R U . . .
H38C H 0.100830 0.097835 0.558524 0.123 Uiso 1 1 calc R U . . .
C17 C 1.3177(6) 0.2447(6) 1.1043(4) 0.0929(18) Uani 1 1 d . . . . .
H17A H 1.384385 0.265700 1.075650 0.111 Uiso 1 1 calc R U . . .
H17B H 1.356291 0.285928 1.179515 0.111 Uiso 1 1 calc R U . . .
C46 C 0.1586(8) 0.3845(5) 0.3203(5) 0.0906(17) Uani 1 1 d . U . . .
H46 H 0.191741 0.456005 0.321278 0.109 Uiso 1 1 calc R U . . .
C48 C 0.4151(6) 0.4258(5) 0.9046(5) 0.0914(16) Uani 1 1 d . . . . .
H48 H 0.354673 0.374241 0.838784 0.110 Uiso 1 1 calc R U . . .
C50 C 0.6113(6) 0.5006(6) 1.0328(5) 0.0982(18) Uani 1 1 d . . . . .
H50 H 0.688783 0.500968 1.056330 0.118 Uiso 1 1 calc R U . . .
H H 0.417(6) -0.035(5) 0.569(5) 0.100(19) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 N1 2.518(3) . ?
Sr1 N2 2.599(3) . ?
Sr1 C33 3.047(4) 2_656 ?
Sr1 C34 3.128(4) 2_656 ?
Sr1 C1 3.130(4) . ?
Sr1 C30 3.237(4) . ?
Sr1 C32 3.242(4) 2_656 ?
Sr1 C35 3.402(4) 2_656 ?
Sr1 Sr1 3.717(3) 2_656 ?
Sr1 H 2.49(6) . ?
N1 C26 1.322(4) . ?
N1 C1 1.421(4) . ?
N2 C28 1.315(5) . ?
N2 C30 1.420(4) . ?
C26 C27 1.403(5) . ?
C26 C25 1.508(5) . ?
C2 C3 1.392(5) . ?
C2 C1 1.412(5) . ?
C2 C7 1.523(5) . ?
C4 C3 1.390(5) . ?
C4 C5 1.394(5) . ?
C4 C13 1.523(5) . ?
C1 C6 1.411(5) . ?
C7 C8 1.527(5) . ?
C7 C12 1.527(5) . ?
C7 H7 1.0000 . ?
C3 H3 0.9500 . ?
C31 C32 1.407(5) . ?
C31 C30 1.411(5) . ?
C31 C36 1.531(6) . ?
C6 C5 1.389(5) . ?
C6 C19 1.530(5) . ?
C27 C28 1.401(5) . ?
C27 H27 0.9500 . ?
C5 H5 0.9500 . ?
C30 C35 1.426(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 C29 1.534(5) . ?
C19 C24 1.507(6) . ?
C19 C20 1.524(6) . ?
C19 H19 1.0000 . ?
C33 C34 1.392(6) . ?
C33 C32 1.393(6) . ?
C33 H33 0.9500 . ?
C13 C18 1.500(6) . ?
C13 C14 1.512(6) . ?
C13 H13 1.0000 . ?
C8 C9 1.525(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C32 H32 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C34 C35 1.388(5) . ?
C34 H34 0.9500 . ?
C35 C39 1.528(6) . ?
C12 C11 1.523(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C39 C40 1.518(7) . ?
C39 C41 1.528(6) . ?
C39 H39 1.0000 . ?
C36 C37 1.522(7) . ?
C36 C38 1.553(7) . ?
C36 H36 1.0000 . ?
C11 C10 1.520(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 C9 1.525(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C42 C43 1.349(7) . ?
C42 C47 1.389(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(8) . ?
C43 H43 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C21 C22 1.494(7) . ?
C21 C20 1.540(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C24 C23 1.527(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C14 C15 1.532(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C22 C23 1.511(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C15 C16 1.489(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C18 C17 1.534(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C49 C48 1.333(8) . ?
C49 C50 1.372(9) . ?
C49 H49 0.9500 . ?
C16 C17 1.520(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C47 C46 1.365(9) . ?
C47 H47 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C44 C45 1.396(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.343(10) . ?
C45 H45 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C46 H46 0.9500 . ?
C48 C50 1.393(9) 2_667 ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?

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 Sr1 N2 69.83(9) . . ?
N1 Sr1 C33 101.37(10) . 2_656 ?
N2 Sr1 C33 170.41(9) . 2_656 ?
N1 Sr1 C34 112.73(9) . 2_656 ?
N2 Sr1 C34 153.38(10) . 2_656 ?
C33 Sr1 C34 26.02(10) 2_656 2_656 ?
N1 Sr1 C1 26.42(9) . . ?
N2 Sr1 C1 96.25(9) . . ?
C33 Sr1 C1 75.02(9) 2_656 . ?
C34 Sr1 C1 89.22(9) 2_656 . ?
N1 Sr1 C30 95.09(9) . . ?
N2 Sr1 C30 25.26(9) . . ?
C33 Sr1 C30 163.17(9) 2_656 . ?
C34 Sr1 C30 140.93(10) 2_656 . ?
C1 Sr1 C30 121.50(9) . . ?
N1 Sr1 C32 112.67(10) . 2_656 ?
N2 Sr1 C32 161.38(10) . 2_656 ?
C33 Sr1 C32 25.35(10) 2_656 2_656 ?
C34 Sr1 C32 44.39(10) 2_656 2_656 ?
C1 Sr1 C32 87.62(9) . 2_656 ?
C30 Sr1 C32 145.89(9) . 2_656 ?
N1 Sr1 C35 136.17(9) . 2_656 ?
N2 Sr1 C35 141.19(10) . 2_656 ?
C33 Sr1 C35 43.78(10) 2_656 2_656 ?
C34 Sr1 C35 24.08(9) 2_656 2_656 ?
C1 Sr1 C35 113.30(9) . 2_656 ?
C30 Sr1 C35 120.13(10) . 2_656 ?
C32 Sr1 C35 49.96(10) 2_656 2_656 ?
N1 Sr1 Sr1 156.29(7) . 2_656 ?
N2 Sr1 Sr1 86.50(7) . 2_656 ?
C33 Sr1 Sr1 102.15(7) 2_656 2_656 ?
C34 Sr1 Sr1 87.77(7) 2_656 2_656 ?
C1 Sr1 Sr1 176.99(6) . 2_656 ?
C30 Sr1 Sr1 61.26(7) . 2_656 ?
C32 Sr1 Sr1 90.17(7) 2_656 2_656 ?
C35 Sr1 Sr1 63.69(7) 2_656 2_656 ?
N1 Sr1 H 130.6(14) . . ?
N2 Sr1 H 83.7(14) . . ?
C33 Sr1 H 100.0(14) 2_656 . ?
C34 Sr1 H 75.0(14) 2_656 . ?
C1 Sr1 H 138.0(14) . . ?
C30 Sr1 H 66.0(14) . . ?
C32 Sr1 H 105.5(14) 2_656 . ?
C35 Sr1 H 57.5(14) 2_656 . ?
Sr1 Sr1 H 41.0(14) 2_656 . ?
C26 N1 C1 119.9(3) . . ?
C26 N1 Sr1 138.5(2) . . ?
C1 N1 Sr1 101.58(19) . . ?
C28 N2 C30 122.1(3) . . ?
C28 N2 Sr1 134.5(2) . . ?
C30 N2 Sr1 103.4(2) . . ?
N1 C26 C27 122.7(3) . . ?
N1 C26 C25 120.2(3) . . ?
C27 C26 C25 117.1(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 121.8(3) . . ?
C1 C2 C7 119.4(3) . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C13 122.4(3) . . ?
C5 C4 C13 120.1(3) . . ?
C6 C1 C2 120.1(3) . . ?
C6 C1 N1 119.7(3) . . ?
C2 C1 N1 119.8(3) . . ?
C6 C1 Sr1 103.1(2) . . ?
C2 C1 Sr1 107.8(2) . . ?
N1 C1 Sr1 52.01(15) . . ?
C2 C7 C8 113.5(3) . . ?
C2 C7 C12 113.2(3) . . ?
C8 C7 C12 109.7(3) . . ?
C2 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C12 C7 H7 106.7 . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 C36 118.6(3) . . ?
C30 C31 C36 121.7(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C19 121.8(3) . . ?
C1 C6 C19 119.9(3) . . ?
C28 C27 C26 129.8(3) . . ?
C28 C27 H27 115.1 . . ?
C26 C27 H27 115.1 . . ?
C6 C5 C4 122.9(3) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C31 C30 N2 121.7(3) . . ?
C31 C30 C35 119.6(3) . . ?
N2 C30 C35 118.4(3) . . ?
C31 C30 Sr1 111.8(2) . . ?
N2 C30 Sr1 51.37(16) . . ?
C35 C30 Sr1 100.4(2) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C28 C27 124.6(3) . . ?
N2 C28 C29 121.3(3) . . ?
C27 C28 C29 114.1(3) . . ?
C24 C19 C20 110.0(3) . . ?
C24 C19 C6 113.8(3) . . ?
C20 C19 C6 112.8(3) . . ?
C24 C19 H19 106.6 . . ?
C20 C19 H19 106.6 . . ?
C6 C19 H19 106.6 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 Sr1 80.2(2) . 2_656 ?
C32 C33 Sr1 85.2(2) . 2_656 ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
Sr1 C33 H33 104.6 2_656 . ?
C18 C13 C14 113.4(4) . . ?
C18 C13 C4 112.5(3) . . ?
C14 C13 C4 111.2(3) . . ?
C18 C13 H13 106.4 . . ?
C14 C13 H13 106.4 . . ?
C4 C13 H13 106.4 . . ?
C9 C8 C7 112.1(3) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 Sr1 69.5(2) . 2_656 ?
C31 C32 Sr1 89.4(2) . 2_656 ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
Sr1 C32 H32 111.3 2_656 . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C34 C33 121.6(4) . . ?
C35 C34 Sr1 89.1(2) . 2_656 ?
C33 C34 Sr1 73.7(2) . 2_656 ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
Sr1 C34 H34 107.7 2_656 . ?
C34 C35 C30 119.0(4) . . ?
C34 C35 C39 120.9(3) . . ?
C30 C35 C39 120.0(3) . . ?
C34 C35 Sr1 66.8(2) . 2_656 ?
C30 C35 Sr1 84.8(2) . 2_656 ?
C39 C35 Sr1 120.4(3) . 2_656 ?
C11 C12 C7 111.8(3) . . ?
C11 C12 H12A 109.2 . . ?
C7 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C7 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C40 C39 C41 109.5(4) . . ?
C40 C39 C35 109.3(4) . . ?
C41 C39 C35 113.9(3) . . ?
C40 C39 H39 108.0 . . ?
C41 C39 H39 108.0 . . ?
C35 C39 H39 108.0 . . ?
C37 C36 C31 112.5(4) . . ?
C37 C36 C38 108.9(4) . . ?
C31 C36 C38 109.8(4) . . ?
C37 C36 H36 108.5 . . ?
C31 C36 H36 108.5 . . ?
C38 C36 H36 108.5 . . ?
C10 C11 C12 111.2(3) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C10 C9 110.7(3) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C9 C8 111.1(3) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C43 C42 C47 120.8(5) . . ?
C43 C42 H42 119.6 . . ?
C47 C42 H42 119.6 . . ?
C42 C43 C44 120.9(5) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C22 C21 C20 111.9(4) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C19 C24 C23 112.4(4) . . ?
C19 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C19 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C13 C14 C15 110.9(4) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C21 C22 C23 111.6(4) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C19 C20 C21 111.3(4) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C23 C24 111.6(4) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C16 C15 C14 111.9(5) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C13 C18 C17 112.1(4) . . ?
C13 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C48 C49 C50 120.1(5) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C15 C16 C17 112.2(4) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C46 C47 C42 118.2(6) . . ?
C46 C47 H47 120.9 . . ?
C42 C47 H47 120.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C44 C45 118.1(6) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
C46 C45 C44 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C16 C17 C18 110.8(5) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C45 C46 C47 121.4(5) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C49 C48 C50 120.2(6) . 2_667 ?
C49 C48 H48 119.9 . . ?
C50 C48 H48 119.9 2_667 . ?
C49 C50 C48 119.7(6) . 2_667 ?
C49 C50 H50 120.2 . . ?
C48 C50 H50 120.2 2_667 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C26 C27 -178.2(3) . . . . ?
Sr1 N1 C26 C27 1.7(5) . . . . ?
C1 N1 C26 C25 1.2(5) . . . . ?
Sr1 N1 C26 C25 -178.9(2) . . . . ?
C3 C2 C1 C6 -3.5(5) . . . . ?
C7 C2 C1 C6 176.3(3) . . . . ?
C3 C2 C1 N1 169.9(3) . . . . ?
C7 C2 C1 N1 -10.4(5) . . . . ?
C3 C2 C1 Sr1 114.0(3) . . . . ?
C7 C2 C1 Sr1 -66.2(3) . . . . ?
C26 N1 C1 C6 -96.6(4) . . . . ?
Sr1 N1 C1 C6 83.4(3) . . . . ?
C26 N1 C1 C2 90.0(4) . . . . ?
Sr1 N1 C1 C2 -89.9(3) . . . . ?
C26 N1 C1 Sr1 179.9(3) . . . . ?
C3 C2 C7 C8 -88.9(4) . . . . ?
C1 C2 C7 C8 91.3(4) . . . . ?
C3 C2 C7 C12 36.9(4) . . . . ?
C1 C2 C7 C12 -142.8(3) . . . . ?
C5 C4 C3 C2 1.4(5) . . . . ?
C13 C4 C3 C2 -179.8(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C7 C2 C3 C4 -178.6(3) . . . . ?
C2 C1 C6 C5 3.3(5) . . . . ?
N1 C1 C6 C5 -170.0(3) . . . . ?
Sr1 C1 C6 C5 -116.6(3) . . . . ?
C2 C1 C6 C19 -174.1(3) . . . . ?
N1 C1 C6 C19 12.5(5) . . . . ?
Sr1 C1 C6 C19 66.0(3) . . . . ?
N1 C26 C27 C28 -1.8(6) . . . . ?
C25 C26 C27 C28 178.8(4) . . . . ?
C1 C6 C5 C4 -0.8(5) . . . . ?
C19 C6 C5 C4 176.6(3) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C13 C4 C5 C6 179.6(3) . . . . ?
C32 C31 C30 N2 -170.6(3) . . . . ?
C36 C31 C30 N2 12.6(5) . . . . ?
C32 C31 C30 C35 3.2(5) . . . . ?
C36 C31 C30 C35 -173.5(4) . . . . ?
C32 C31 C30 Sr1 -113.6(3) . . . . ?
C36 C31 C30 Sr1 69.7(4) . . . . ?
C28 N2 C30 C31 -84.2(4) . . . . ?
Sr1 N2 C30 C31 93.7(3) . . . . ?
C28 N2 C30 C35 101.9(4) . . . . ?
Sr1 N2 C30 C35 -80.3(3) . . . . ?
C28 N2 C30 Sr1 -177.8(4) . . . . ?
C30 N2 C28 C27 -178.2(3) . . . . ?
Sr1 N2 C28 C27 4.8(6) . . . . ?
C30 N2 C28 C29 2.7(5) . . . . ?
Sr1 N2 C28 C29 -174.3(3) . . . . ?
C26 C27 C28 N2 -1.4(6) . . . . ?
C26 C27 C28 C29 177.7(4) . . . . ?
C5 C6 C19 C24 86.1(5) . . . . ?
C1 C6 C19 C24 -96.6(4) . . . . ?
C5 C6 C19 C20 -40.1(5) . . . . ?
C1 C6 C19 C20 137.3(4) . . . . ?
C3 C4 C13 C18 -63.2(5) . . . . ?
C5 C4 C13 C18 115.6(5) . . . . ?
C3 C4 C13 C14 65.3(5) . . . . ?
C5 C4 C13 C14 -115.9(4) . . . . ?
C2 C7 C8 C9 -177.0(3) . . . . ?
C12 C7 C8 C9 55.3(4) . . . . ?
C34 C33 C32 C31 0.7(5) . . . . ?
Sr1 C33 C32 C31 76.6(3) 2_656 . . . ?
C34 C33 C32 Sr1 -75.9(3) . . . 2_656 ?
C30 C31 C32 C33 -2.4(5) . . . . ?
C36 C31 C32 C33 174.5(4) . . . . ?
C30 C31 C32 Sr1 63.3(3) . . . 2_656 ?
C36 C31 C32 Sr1 -119.9(3) . . . 2_656 ?
C32 C33 C34 C35 0.1(6) . . . . ?
Sr1 C33 C34 C35 -78.5(3) 2_656 . . . ?
C32 C33 C34 Sr1 78.7(3) . . . 2_656 ?
C33 C34 C35 C30 0.7(6) . . . . ?
Sr1 C34 C35 C30 -69.5(3) 2_656 . . . ?
C33 C34 C35 C39 -177.1(4) . . . . ?
Sr1 C34 C35 C39 112.7(4) 2_656 . . . ?
C33 C34 C35 Sr1 70.2(3) . . . 2_656 ?
C31 C30 C35 C34 -2.4(5) . . . . ?
N2 C30 C35 C34 171.6(3) . . . . ?
Sr1 C30 C35 C34 120.1(3) . . . . ?
C31 C30 C35 C39 175.4(4) . . . . ?
N2 C30 C35 C39 -10.5(5) . . . . ?
Sr1 C30 C35 C39 -62.0(4) . . . . ?
C31 C30 C35 Sr1 -62.2(3) . . . 2_656 ?
N2 C30 C35 Sr1 111.8(3) . . . 2_656 ?
Sr1 C30 C35 Sr1 60.29(11) . . . 2_656 ?
C2 C7 C12 C11 176.5(3) . . . . ?
C8 C7 C12 C11 -55.6(4) . . . . ?
C34 C35 C39 C40 95.4(5) . . . . ?
C30 C35 C39 C40 -82.4(5) . . . . ?
Sr1 C35 C39 C40 175.0(3) 2_656 . . . ?
C34 C35 C39 C41 -27.4(6) . . . . ?
C30 C35 C39 C41 154.8(4) . . . . ?
Sr1 C35 C39 C41 52.2(4) 2_656 . . . ?
C32 C31 C36 C37 58.2(5) . . . . ?
C30 C31 C36 C37 -125.0(4) . . . . ?
C32 C31 C36 C38 -63.3(5) . . . . ?
C30 C31 C36 C38 113.4(4) . . . . ?
C7 C12 C11 C10 56.7(5) . . . . ?
C12 C11 C10 C9 -55.8(5) . . . . ?
C11 C10 C9 C8 55.3(5) . . . . ?
C7 C8 C9 C10 -55.9(5) . . . . ?
C47 C42 C43 C44 0.2(8) . . . . ?
C20 C19 C24 C23 -55.3(5) . . . . ?
C6 C19 C24 C23 177.1(4) . . . . ?
C18 C13 C14 C15 -52.2(6) . . . . ?
C4 C13 C14 C15 179.9(4) . . . . ?
C20 C21 C22 C23 54.2(6) . . . . ?
C24 C19 C20 C21 55.0(5) . . . . ?
C6 C19 C20 C21 -176.8(4) . . . . ?
C22 C21 C20 C19 -55.4(6) . . . . ?
C21 C22 C23 C24 -53.7(6) . . . . ?
C19 C24 C23 C22 54.9(6) . . . . ?
C13 C14 C15 C16 53.9(6) . . . . ?
C14 C13 C18 C17 52.1(7) . . . . ?
C4 C13 C18 C17 179.5(5) . . . . ?
C14 C15 C16 C17 -56.0(6) . . . . ?
C43 C42 C47 C46 0.0(8) . . . . ?
C42 C43 C44 C45 -0.2(9) . . . . ?
C43 C44 C45 C46 0.1(9) . . . . ?
C15 C16 C17 C18 54.7(7) . . . . ?
C13 C18 C17 C16 -52.2(7) . . . . ?
C44 C45 C46 C47 0.1(9) . . . . ?
C42 C47 C46 C45 -0.1(9) . . . . ?
C50 C49 C48 C50 1.3(11) . . . 2_667 ?
C48 C49 C50 C48 -1.3(11) . . . 2_667 ?

_refine_diff_density_max         1.683
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.088



# start Validation Reply Form
_vrf_TYPE047_cj1701              
;
PROBLEM: _exptl_absorpt_correction_T_min is not of type numb.
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_TYPE048_cj1701              
;
PROBLEM: _exptl_absorpt_correction_T_max is not of type numb.
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT058_cj1701              
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT059_cj1701              
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;

# end Validation Reply Form
####################################################################### 
# 
# 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_cj1698
_database_code_depnum_ccdc_archive 'CCDC 2378882'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H70 Mg N2 Si'
_chemical_formula_weight         691.43

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   17.700(4)
_cell_length_b                   13.920(3)
_cell_length_c                   18.700(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.08(3)
_cell_angle_gamma                90
_cell_volume                     4206.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    101367
_cell_measurement_theta_min      1.336
_cell_measurement_theta_max      26.370

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  MX2
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean 13.3
_diffrn_reflns_number            101367
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.336
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8551
_reflns_number_gt                8019
_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       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+1.8079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_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         8551
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Si1 Si 0.31278(2) 0.69732(2) 0.41960(2) 0.02447(9) Uani 1 1 d . . . . .
Mg1 Mg 0.32313(2) 0.73255(3) 0.60850(2) 0.02371(10) Uani 1 1 d . . . . .
N1 N 0.25612(6) 0.76245(7) 0.67147(6) 0.0224(2) Uani 1 1 d . . . . .
N2 N 0.43286(6) 0.75769(7) 0.70029(6) 0.0211(2) Uani 1 1 d . . . . .
C1 C 0.27433(8) 0.67250(10) 0.49565(7) 0.0295(3) Uani 1 1 d . . . . .
H1A H 0.277386 0.601958 0.503054 0.035 Uiso 1 1 calc R U . . .
H1B H 0.214772 0.689133 0.472291 0.035 Uiso 1 1 calc R U . . .
C2 C 0.42728(8) 0.67747(10) 0.45903(8) 0.0317(3) Uani 1 1 d . . . . .
H2A H 0.455228 0.721245 0.503007 0.048 Uiso 1 1 calc R U . . .
H2B H 0.446606 0.689884 0.417681 0.048 Uiso 1 1 calc R U . . .
H2C H 0.439914 0.610909 0.477019 0.048 Uiso 1 1 calc R U . . .
C3 C 0.28759(9) 0.82320(10) 0.38171(8) 0.0336(3) Uani 1 1 d . . . . .
H3A H 0.227464 0.830355 0.354221 0.050 Uiso 1 1 calc R U . . .
H3B H 0.313573 0.836623 0.345463 0.050 Uiso 1 1 calc R U . . .
H3C H 0.308561 0.868423 0.425654 0.050 Uiso 1 1 calc R U . . .
C4 C 0.26447(9) 0.61775(10) 0.33133(8) 0.0324(3) Uani 1 1 d . . . . .
H4A H 0.273547 0.550296 0.347641 0.049 Uiso 1 1 calc R U . . .
H4B H 0.289756 0.630855 0.294472 0.049 Uiso 1 1 calc R U . . .
H4C H 0.204915 0.630589 0.305849 0.049 Uiso 1 1 calc R U . . .
C5 C 0.16743(7) 0.76660(9) 0.62957(7) 0.0236(2) Uani 1 1 d . . . . .
C6 C 0.11894(8) 0.68383(9) 0.62141(7) 0.0265(3) Uani 1 1 d . . . . .
C7 C 0.03371(8) 0.68981(10) 0.57740(8) 0.0311(3) Uani 1 1 d . . . . .
H7 H 0.000470 0.634348 0.571734 0.037 Uiso 1 1 calc R U . . .
C8 C -0.00339(8) 0.77443(11) 0.54195(8) 0.0330(3) Uani 1 1 d . . . . .
H8 H -0.061596 0.777307 0.512655 0.040 Uiso 1 1 calc R U . . .
C9 C 0.04496(8) 0.85507(10) 0.54945(8) 0.0306(3) Uani 1 1 d . . . . .
H9 H 0.019396 0.913162 0.524650 0.037 Uiso 1 1 calc R U . . .
C10 C 0.13065(8) 0.85290(9) 0.59275(7) 0.0264(3) Uani 1 1 d . . . . .
C11 C 0.15663(8) 0.58788(9) 0.65650(8) 0.0297(3) Uani 1 1 d . . . . .
H11 H 0.217029 0.597983 0.688694 0.036 Uiso 1 1 calc R U . . .
C12 C 0.11824(10) 0.54594(11) 0.70994(9) 0.0371(3) Uani 1 1 d . . . . .
H12A H 0.059354 0.533123 0.679103 0.056 Uiso 1 1 calc R U . . .
H12B H 0.124397 0.592009 0.751581 0.056 Uiso 1 1 calc R U . . .
H12C H 0.146471 0.485901 0.733249 0.056 Uiso 1 1 calc R U . . .
C13 C 0.14756(10) 0.51666(10) 0.59108(9) 0.0394(3) Uani 1 1 d . . . . .
H13A H 0.175712 0.456486 0.614128 0.059 Uiso 1 1 calc R U . . .
H13B H 0.172414 0.543999 0.557428 0.059 Uiso 1 1 calc R U . . .
H13C H 0.088742 0.503908 0.559831 0.059 Uiso 1 1 calc R U . . .
C14 C 0.18045(8) 0.94345(10) 0.59756(8) 0.0305(3) Uani 1 1 d . . . . .
H14 H 0.240231 0.927939 0.628208 0.037 Uiso 1 1 calc R U . . .
C15 C 0.15720(10) 1.02441(11) 0.64008(10) 0.0410(3) Uani 1 1 d . . . . .
H15A H 0.098817 1.041259 0.610923 0.061 Uiso 1 1 calc R U . . .
H15B H 0.191742 1.080783 0.643700 0.061 Uiso 1 1 calc R U . . .
H15C H 0.166139 1.003078 0.692877 0.061 Uiso 1 1 calc R U . . .
C16 C 0.16973(9) 0.97597(13) 0.51590(9) 0.0428(4) Uani 1 1 d . . . . .
H16A H 0.190435 0.925892 0.491701 0.064 Uiso 1 1 calc R U . . .
H16B H 0.200932 1.035420 0.520132 0.064 Uiso 1 1 calc R U . . .
H16C H 0.110959 0.987452 0.483525 0.064 Uiso 1 1 calc R U . . .
C17 C 0.50553(7) 0.74979(8) 0.68403(7) 0.0208(2) Uani 1 1 d . . . . .
C18 C 0.54276(7) 0.65934(8) 0.68867(7) 0.0215(2) Uani 1 1 d . . . . .
C19 C 0.60629(7) 0.65046(9) 0.66320(7) 0.0227(2) Uani 1 1 d . . . . .
H19 H 0.631871 0.589637 0.666556 0.027 Uiso 1 1 calc R U . . .
C20 C 0.63333(7) 0.72817(9) 0.63299(7) 0.0221(2) Uani 1 1 d . . . . .
C21 C 0.59770(7) 0.81736(9) 0.63184(7) 0.0224(2) Uani 1 1 d . . . . .
H21 H 0.617012 0.871302 0.613026 0.027 Uiso 1 1 calc R U . . .
C22 C 0.53444(7) 0.83053(8) 0.65739(7) 0.0213(2) Uani 1 1 d . . . . .
C23 C 0.51450(7) 0.57111(8) 0.71903(7) 0.0224(2) Uani 1 1 d . . . . .
H23 H 0.472739 0.592726 0.738933 0.027 Uiso 1 1 calc R U . . .
C24 C 0.47208(8) 0.49740(9) 0.65362(7) 0.0267(3) Uani 1 1 d . . . . .
H24A H 0.424731 0.528151 0.610746 0.032 Uiso 1 1 calc R U . . .
H24B H 0.511720 0.475437 0.632033 0.032 Uiso 1 1 calc R U . . .
C25 C 0.44135(8) 0.41098(9) 0.68470(8) 0.0305(3) Uani 1 1 d . . . . .
H25A H 0.397388 0.432166 0.701055 0.037 Uiso 1 1 calc R U . . .
H25B H 0.416948 0.363234 0.642193 0.037 Uiso 1 1 calc R U . . .
C26 C 0.51077(8) 0.36378(9) 0.75393(8) 0.0303(3) Uani 1 1 d . . . . .
H26A H 0.487624 0.311661 0.774948 0.036 Uiso 1 1 calc R U . . .
H26B H 0.551222 0.334894 0.736099 0.036 Uiso 1 1 calc R U . . .
C27 C 0.55455(8) 0.43655(9) 0.81840(7) 0.0290(3) Uani 1 1 d . . . . .
H27A H 0.602031 0.405179 0.860694 0.035 Uiso 1 1 calc R U . . .
H27B H 0.515881 0.459088 0.840941 0.035 Uiso 1 1 calc R U . . .
C28 C 0.58547(8) 0.52264(9) 0.78725(7) 0.0266(3) Uani 1 1 d . . . . .
H28A H 0.628170 0.501003 0.769358 0.032 Uiso 1 1 calc R U . . .
H28B H 0.611334 0.569779 0.829976 0.032 Uiso 1 1 calc R U . . .
C29 C 0.69825(7) 0.71547(9) 0.60023(7) 0.0237(2) Uani 1 1 d . . . . .
H29 H 0.703686 0.778298 0.576834 0.028 Uiso 1 1 calc R U . . .
C30 C 0.67128(7) 0.64032(9) 0.53436(7) 0.0252(2) Uani 1 1 d . . . . .
H30A H 0.663852 0.577466 0.555422 0.030 Uiso 1 1 calc R U . . .
H30B H 0.617401 0.659468 0.492784 0.030 Uiso 1 1 calc R U . . .
C31 C 0.73518(8) 0.63017(10) 0.49913(7) 0.0289(3) Uani 1 1 d . . . . .
H31A H 0.717370 0.579110 0.458766 0.035 Uiso 1 1 calc R U . . .
H31B H 0.738701 0.691191 0.473470 0.035 Uiso 1 1 calc R U . . .
C32 C 0.82007(8) 0.60524(10) 0.56218(8) 0.0297(3) Uani 1 1 d . . . . .
H32A H 0.817877 0.540975 0.583928 0.036 Uiso 1 1 calc R U . . .
H32B H 0.860928 0.602705 0.538559 0.036 Uiso 1 1 calc R U . . .
C33 C 0.84765(8) 0.67904(10) 0.62786(8) 0.0309(3) Uani 1 1 d . . . . .
H33A H 0.855746 0.741876 0.607190 0.037 Uiso 1 1 calc R U . . .
H33B H 0.901333 0.659021 0.669297 0.037 Uiso 1 1 calc R U . . .
C34 C 0.78375(8) 0.68987(10) 0.66324(7) 0.0274(3) Uani 1 1 d . . . . .
H34A H 0.801963 0.740859 0.703650 0.033 Uiso 1 1 calc R U . . .
H34B H 0.780034 0.628945 0.688932 0.033 Uiso 1 1 calc R U . . .
C35 C 0.49502(7) 0.92890(8) 0.65242(7) 0.0224(2) Uani 1 1 d . . . . .
H35 H 0.469064 0.929956 0.690935 0.027 Uiso 1 1 calc R U . . .
C36 C 0.55693(8) 1.01236(9) 0.67266(8) 0.0271(3) Uani 1 1 d . . . . .
H36A H 0.599577 1.003798 0.726595 0.033 Uiso 1 1 calc R U . . .
H36B H 0.585023 1.011635 0.636459 0.033 Uiso 1 1 calc R U . . .
C37 C 0.51402(8) 1.10926(9) 0.66658(8) 0.0286(3) Uani 1 1 d . . . . .
H37A H 0.490286 1.112285 0.706173 0.034 Uiso 1 1 calc R U . . .
H37B H 0.555272 1.161490 0.677966 0.034 Uiso 1 1 calc R U . . .
C38 C 0.44546(9) 1.12427(9) 0.58537(8) 0.0316(3) Uani 1 1 d . . . . .
H38A H 0.469933 1.128644 0.546390 0.038 Uiso 1 1 calc R U . . .
H38B H 0.416606 1.185527 0.584314 0.038 Uiso 1 1 calc R U . . .
C39 C 0.38338(8) 1.04194(9) 0.56349(8) 0.0308(3) Uani 1 1 d . . . . .
H39A H 0.342137 1.050765 0.508968 0.037 Uiso 1 1 calc R U . . .
H39B H 0.353636 1.042977 0.598280 0.037 Uiso 1 1 calc R U . . .
C40 C 0.42610(8) 0.94468(9) 0.57072(7) 0.0267(3) Uani 1 1 d . . . . .
H40A H 0.449895 0.940782 0.531207 0.032 Uiso 1 1 calc R U . . .
H40B H 0.384507 0.892867 0.559444 0.032 Uiso 1 1 calc R U . . .
C41 C 0.23285(8) 0.78854(10) 0.79109(8) 0.0291(3) Uani 1 1 d . . . . .
H41A H 0.201400 0.848233 0.773165 0.044 Uiso 1 1 calc R U . . .
H41B H 0.266176 0.792158 0.847655 0.044 Uiso 1 1 calc R U . . .
H41C H 0.194481 0.734211 0.779664 0.044 Uiso 1 1 calc R U . . .
C42 C 0.28921(7) 0.77467(8) 0.74903(7) 0.0227(2) Uani 1 1 d . . . . .
C43 C 0.37454(7) 0.77771(9) 0.79576(7) 0.0235(2) Uani 1 1 d . . . . .
H43 H 0.389292 0.784212 0.850396 0.028 Uiso 1 1 calc R U . . .
C44 C 0.44152(7) 0.77254(8) 0.77360(7) 0.0224(2) Uani 1 1 d . . . . .
C45 C 0.52712(8) 0.78591(10) 0.83815(7) 0.0286(3) Uani 1 1 d . . . . .
H45A H 0.560653 0.728710 0.841428 0.043 Uiso 1 1 calc R U . . .
H45B H 0.522635 0.795447 0.888201 0.043 Uiso 1 1 calc R U . . .
H45C H 0.553439 0.842223 0.826591 0.043 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
Si1 C1 1.8425(13) . ?
Si1 C2 1.8730(14) . ?
Si1 C3 1.8743(15) . ?
Si1 C4 1.8791(14) . ?
Mg1 N1 2.0264(11) . ?
Mg1 N2 2.0299(14) . ?
Mg1 C1 2.1002(14) . ?
N1 C42 1.3351(16) . ?
N1 C5 1.4414(16) . ?
N2 C44 1.3319(16) . ?
N2 C17 1.4417(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.4053(18) . ?
C5 C6 1.4073(18) . ?
C6 C7 1.3955(19) . ?
C6 C11 1.5173(18) . ?
C7 C8 1.379(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3982(18) . ?
C9 H9 0.9500 . ?
C10 C14 1.5195(18) . ?
C11 C13 1.5312(19) . ?
C11 C12 1.5346(18) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.529(2) . ?
C14 C15 1.529(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.4073(17) . ?
C17 C22 1.4076(16) . ?
C18 C19 1.3941(16) . ?
C18 C23 1.5207(16) . ?
C19 C20 1.3926(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.3887(17) . ?
C20 C29 1.5170(16) . ?
C21 C22 1.3972(16) . ?
C21 H21 0.9500 . ?
C22 C35 1.5224(16) . ?
C23 C28 1.5340(17) . ?
C23 C24 1.5372(17) . ?
C23 H23 1.0000 . ?
C24 C25 1.5292(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.5230(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.5224(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.5281(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.5330(18) . ?
C29 C30 1.5361(17) . ?
C29 H29 1.0000 . ?
C30 C31 1.5301(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5240(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.5208(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.5331(17) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.5330(18) . ?
C35 C36 1.5347(17) . ?
C35 H35 1.0000 . ?
C36 C37 1.5293(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.523(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.5238(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.5295(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.5136(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.4035(18) . ?
C43 C44 1.4084(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.5150(18) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C1 Si1 C2 110.46(7) . . ?
C1 Si1 C3 111.18(6) . . ?
C2 Si1 C3 109.82(7) . . ?
C1 Si1 C4 112.86(6) . . ?
C2 Si1 C4 106.88(7) . . ?
C3 Si1 C4 105.44(7) . . ?
N1 Mg1 N2 93.33(5) . . ?
N1 Mg1 C1 124.57(5) . . ?
N2 Mg1 C1 141.04(5) . . ?
C42 N1 C5 118.90(10) . . ?
C42 N1 Mg1 123.78(8) . . ?
C5 N1 Mg1 117.27(8) . . ?
C44 N2 C17 119.40(10) . . ?
C44 N2 Mg1 124.45(8) . . ?
C17 N2 Mg1 115.89(8) . . ?
Si1 C1 Mg1 124.82(7) . . ?
Si1 C1 H1A 106.1 . . ?
Mg1 C1 H1A 106.1 . . ?
Si1 C1 H1B 106.1 . . ?
Mg1 C1 H1B 106.1 . . ?
H1A C1 H1B 106.3 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 120.43(12) . . ?
C10 C5 N1 118.99(11) . . ?
C6 C5 N1 120.46(11) . . ?
C7 C6 C5 118.68(12) . . ?
C7 C6 C11 119.10(12) . . ?
C5 C6 C11 122.19(11) . . ?
C8 C7 C6 121.50(13) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.38(12) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 121.41(13) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 118.59(12) . . ?
C9 C10 C14 118.83(12) . . ?
C5 C10 C14 122.58(11) . . ?
C6 C11 C13 109.89(12) . . ?
C6 C11 C12 112.53(11) . . ?
C13 C11 C12 110.11(11) . . ?
C6 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 110.73(12) . . ?
C10 C14 C15 111.69(11) . . ?
C16 C14 C15 110.56(12) . . ?
C10 C14 H14 107.9 . . ?
C16 C14 H14 107.9 . . ?
C15 C14 H14 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.50(10) . . ?
C18 C17 N2 119.40(10) . . ?
C22 C17 N2 119.88(10) . . ?
C19 C18 C17 118.75(11) . . ?
C19 C18 C23 119.33(10) . . ?
C17 C18 C23 121.91(10) . . ?
C20 C19 C18 121.89(11) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C19 118.14(11) . . ?
C21 C20 C29 120.80(10) . . ?
C19 C20 C29 121.04(11) . . ?
C20 C21 C22 122.29(11) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C17 118.30(11) . . ?
C21 C22 C35 120.56(10) . . ?
C17 C22 C35 121.07(10) . . ?
C18 C23 C28 112.53(10) . . ?
C18 C23 C24 111.74(10) . . ?
C28 C23 C24 109.67(10) . . ?
C18 C23 H23 107.6 . . ?
C28 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C24 C23 110.90(10) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.95(11) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 111.07(11) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 111.45(11) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C23 111.27(10) . . ?
C27 C28 H28A 109.4 . . ?
C23 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C23 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C20 C29 C34 112.93(10) . . ?
C20 C29 C30 111.37(10) . . ?
C34 C29 C30 110.14(10) . . ?
C20 C29 H29 107.4 . . ?
C34 C29 H29 107.4 . . ?
C30 C29 H29 107.4 . . ?
C31 C30 C29 111.45(10) . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 110.89(10) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C33 C32 C31 111.19(11) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 111.38(10) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C29 111.22(11) . . ?
C33 C34 H34A 109.4 . . ?
C29 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C29 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C22 C35 C40 110.38(10) . . ?
C22 C35 C36 113.73(10) . . ?
C40 C35 C36 109.58(10) . . ?
C22 C35 H35 107.6 . . ?
C40 C35 H35 107.6 . . ?
C36 C35 H35 107.6 . . ?
C37 C36 C35 111.49(10) . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C36 111.38(11) . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C39 111.01(11) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 111.44(11) . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 C35 112.25(10) . . ?
C39 C40 H40A 109.2 . . ?
C35 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C35 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C42 C43 124.33(11) . . ?
N1 C42 C41 119.38(11) . . ?
C43 C42 C41 116.27(11) . . ?
C42 C43 C44 129.53(11) . . ?
C42 C43 H43 115.2 . . ?
C44 C43 H43 115.2 . . ?
N2 C44 C43 123.61(11) . . ?
N2 C44 C45 119.80(11) . . ?
C43 C44 C45 116.58(11) . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Si1 C1 Mg1 52.17(11) . . . . ?
C3 Si1 C1 Mg1 -70.01(10) . . . . ?
C4 Si1 C1 Mg1 171.75(8) . . . . ?
C42 N1 C5 C10 97.46(13) . . . . ?
Mg1 N1 C5 C10 -85.05(12) . . . . ?
C42 N1 C5 C6 -86.57(14) . . . . ?
Mg1 N1 C5 C6 90.92(12) . . . . ?
C10 C5 C6 C7 -1.21(18) . . . . ?
N1 C5 C6 C7 -177.12(11) . . . . ?
C10 C5 C6 C11 176.67(11) . . . . ?
N1 C5 C6 C11 0.76(18) . . . . ?
C5 C6 C7 C8 0.21(19) . . . . ?
C11 C6 C7 C8 -177.74(12) . . . . ?
C6 C7 C8 C9 0.6(2) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
C8 C9 C10 C5 -0.48(19) . . . . ?
C8 C9 C10 C14 178.95(12) . . . . ?
C6 C5 C10 C9 1.34(18) . . . . ?
N1 C5 C10 C9 177.31(11) . . . . ?
C6 C5 C10 C14 -178.07(11) . . . . ?
N1 C5 C10 C14 -2.10(18) . . . . ?
C7 C6 C11 C13 66.04(15) . . . . ?
C5 C6 C11 C13 -111.83(14) . . . . ?
C7 C6 C11 C12 -57.05(16) . . . . ?
C5 C6 C11 C12 125.08(13) . . . . ?
C9 C10 C14 C16 -59.26(16) . . . . ?
C5 C10 C14 C16 120.15(14) . . . . ?
C9 C10 C14 C15 64.42(16) . . . . ?
C5 C10 C14 C15 -116.17(13) . . . . ?
C44 N2 C17 C18 88.49(14) . . . . ?
Mg1 N2 C17 C18 -86.04(12) . . . . ?
C44 N2 C17 C22 -96.83(13) . . . . ?
Mg1 N2 C17 C22 88.64(11) . . . . ?
C22 C17 C18 C19 -2.76(17) . . . . ?
N2 C17 C18 C19 171.89(10) . . . . ?
C22 C17 C18 C23 178.49(10) . . . . ?
N2 C17 C18 C23 -6.87(17) . . . . ?
C17 C18 C19 C20 -0.43(18) . . . . ?
C23 C18 C19 C20 178.36(11) . . . . ?
C18 C19 C20 C21 2.84(18) . . . . ?
C18 C19 C20 C29 -175.57(11) . . . . ?
C19 C20 C21 C22 -2.13(18) . . . . ?
C29 C20 C21 C22 176.27(11) . . . . ?
C20 C21 C22 C17 -0.94(18) . . . . ?
C20 C21 C22 C35 -177.82(11) . . . . ?
C18 C17 C22 C21 3.42(17) . . . . ?
N2 C17 C22 C21 -171.20(10) . . . . ?
C18 C17 C22 C35 -179.72(10) . . . . ?
N2 C17 C22 C35 5.66(17) . . . . ?
C19 C18 C23 C28 56.57(15) . . . . ?
C17 C18 C23 C28 -124.69(12) . . . . ?
C19 C18 C23 C24 -67.33(14) . . . . ?
C17 C18 C23 C24 111.41(13) . . . . ?
C18 C23 C24 C25 -177.93(10) . . . . ?
C28 C23 C24 C25 56.57(13) . . . . ?
C23 C24 C25 C26 -56.01(15) . . . . ?
C24 C25 C26 C27 54.56(15) . . . . ?
C25 C26 C27 C28 -54.56(15) . . . . ?
C26 C27 C28 C23 56.54(14) . . . . ?
C18 C23 C28 C27 177.89(10) . . . . ?
C24 C23 C28 C27 -57.07(13) . . . . ?
C21 C20 C29 C34 113.85(13) . . . . ?
C19 C20 C29 C34 -67.79(15) . . . . ?
C21 C20 C29 C30 -121.60(12) . . . . ?
C19 C20 C29 C30 56.76(15) . . . . ?
C20 C29 C30 C31 177.83(10) . . . . ?
C34 C29 C30 C31 -56.07(13) . . . . ?
C29 C30 C31 C32 56.38(14) . . . . ?
C30 C31 C32 C33 -55.87(15) . . . . ?
C31 C32 C33 C34 55.77(15) . . . . ?
C32 C33 C34 C29 -55.90(15) . . . . ?
C20 C29 C34 C33 -179.23(10) . . . . ?
C30 C29 C34 C33 55.56(14) . . . . ?
C21 C22 C35 C40 84.58(13) . . . . ?
C17 C22 C35 C40 -92.21(13) . . . . ?
C21 C22 C35 C36 -39.05(15) . . . . ?
C17 C22 C35 C36 144.16(11) . . . . ?
C22 C35 C36 C37 179.90(10) . . . . ?
C40 C35 C36 C37 55.84(14) . . . . ?
C35 C36 C37 C38 -56.84(14) . . . . ?
C36 C37 C38 C39 55.51(14) . . . . ?
C37 C38 C39 C40 -54.48(15) . . . . ?
C38 C39 C40 C35 55.19(14) . . . . ?
C22 C35 C40 C39 178.78(10) . . . . ?
C36 C35 C40 C39 -55.21(13) . . . . ?
C5 N1 C42 C43 -176.20(11) . . . . ?
Mg1 N1 C42 C43 6.49(17) . . . . ?
C5 N1 C42 C41 2.40(16) . . . . ?
Mg1 N1 C42 C41 -174.92(9) . . . . ?
N1 C42 C43 C44 2.5(2) . . . . ?
C41 C42 C43 C44 -176.18(12) . . . . ?
C17 N2 C44 C43 -177.56(11) . . . . ?
Mg1 N2 C44 C43 -3.53(16) . . . . ?
C17 N2 C44 C45 3.06(16) . . . . ?
Mg1 N2 C44 C45 177.09(9) . . . . ?
C42 C43 C44 N2 -4.1(2) . . . . ?
C42 C43 C44 C45 175.28(12) . . . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.040



# start Validation Reply Form

_vrf_TYPE047_cj1698              
;
PROBLEM: _exptl_absorpt_correction_T_min is not of type numb.
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_TYPE048_cj1698              
;
PROBLEM: _exptl_absorpt_correction_T_max is not of type numb.
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT058_cj1698              
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT059_cj1698              
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;

# end Validation Reply Form

####################################################################### 
# 
# 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_cj1697
_database_code_depnum_ccdc_archive 'CCDC 2378885'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H138 Ca2 N4 O0.40'
_chemical_formula_weight         1482.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.5680(2)
_cell_length_b                   14.4876(2)
_cell_length_c                   14.5826(2)
_cell_angle_alpha                106.3540(10)
_cell_angle_beta                 102.1740(10)
_cell_angle_gamma                113.558(2)
_cell_volume                     2171.82(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    123.00(10)
_cell_measurement_reflns_used    19780
_cell_measurement_theta_min      3.6160
_cell_measurement_theta_max      79.1300

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             809
_exptl_transmission_factor_min   0.725
_exptl_transmission_factor_max   0.807
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.496
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_T_min  0.72669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       'w\ scans'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            27837
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         6.392
_diffrn_reflns_theta_max         79.796
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             8957
_reflns_number_gt                8536
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+0.5892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8957
_refine_ls_number_parameters     500
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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 0.61262(2) 0.11360(2) 0.61102(2) 0.02522(9) Uani 1 1 d . . . . .
N1 N 0.75393(9) 0.28565(9) 0.75702(8) 0.0217(2) Uani 1 1 d . . . . .
C1 C 0.85551(11) 0.27633(9) 0.81110(9) 0.0215(2) Uani 1 1 d . . . . .
N2 N 0.52398(9) 0.23194(9) 0.60110(8) 0.0235(2) Uani 1 1 d . . . . .
C2 C 0.84870(11) 0.24061(10) 0.89125(9) 0.0229(2) Uani 1 1 d . . . . .
C3 C 0.74356(12) 0.23089(10) 0.93086(10) 0.0243(2) Uani 1 1 d . . . . .
H3 H 0.718205 0.284455 0.917337 0.029 Uiso 1 1 calc R U . . .
C4 C 0.62695(12) 0.11649(11) 0.87467(10) 0.0281(3) Uani 1 1 d . . . . .
H4A H 0.599728 0.096807 0.799777 0.034 Uiso 1 1 calc R U . . .
H4B H 0.647697 0.061024 0.887467 0.034 Uiso 1 1 calc R U . . .
C5 C 0.52056(13) 0.11374(12) 0.91050(11) 0.0332(3) Uani 1 1 d . . . . .
H5A H 0.448099 0.038215 0.875157 0.040 Uiso 1 1 calc R U . . .
H5B H 0.494439 0.164164 0.891946 0.040 Uiso 1 1 calc R U . . .
C6 C 0.56082(14) 0.14837(12) 1.02665(11) 0.0349(3) Uani 1 1 d . . . . .
H6A H 0.492351 0.150903 1.048673 0.042 Uiso 1 1 calc R U . . .
H6B H 0.577388 0.092974 1.044230 0.042 Uiso 1 1 calc R U . . .
C7 C 0.67769(14) 0.26105(12) 1.08384(11) 0.0330(3) Uani 1 1 d . . . . .
H7A H 0.704733 0.279255 1.158467 0.040 Uiso 1 1 calc R U . . .
H7B H 0.658504 0.317830 1.072532 0.040 Uiso 1 1 calc R U . . .
C8 C 0.78316(13) 0.26255(12) 1.04704(10) 0.0300(3) Uani 1 1 d . . . . .
H8A H 0.807033 0.210111 1.063580 0.036 Uiso 1 1 calc R U . . .
H8B H 0.857005 0.337235 1.083645 0.036 Uiso 1 1 calc R U . . .
C9 C 0.94165(12) 0.21906(10) 0.93466(10) 0.0242(2) Uani 1 1 d . . . . .
H9 H 0.936753 0.194039 0.988044 0.029 Uiso 1 1 calc R U . . .
C10 C 1.04146(12) 0.23325(10) 0.90180(10) 0.0241(2) Uani 1 1 d . . . . .
C11 C 1.14068(12) 0.20718(11) 0.94709(10) 0.0261(3) Uani 1 1 d . . . . .
H11 H 1.199990 0.221840 0.910064 0.031 Uiso 1 1 calc R U . . .
C12 C 1.08576(15) 0.08544(13) 0.92826(14) 0.0414(4) Uani 1 1 d . . . . .
H12A H 1.043323 0.039384 0.853444 0.050 Uiso 1 1 calc R U . . .
H12B H 1.022719 0.066547 0.960507 0.050 Uiso 1 1 calc R U . . .
C13 C 1.18713(17) 0.05980(15) 0.97250(16) 0.0467(4) Uani 1 1 d . . . . .
H13A H 1.147956 -0.018445 0.962627 0.056 Uiso 1 1 calc R U . . .
H13B H 1.244960 0.070793 0.934854 0.056 Uiso 1 1 calc R U . . .
C14 C 1.25932(17) 0.13214(19) 1.08468(15) 0.0506(5) Uani 1 1 d . . . . .
H14A H 1.326659 0.116076 1.109933 0.061 Uiso 1 1 calc R U . . .
H14B H 1.203206 0.115656 1.123297 0.061 Uiso 1 1 calc R U . . .
C15 C 1.31629(17) 0.25412(17) 1.10438(13) 0.0489(4) Uani 1 1 d . . . . .
H15A H 1.379782 0.272562 1.072504 0.059 Uiso 1 1 calc R U . . .
H15B H 1.358526 0.299636 1.179298 0.059 Uiso 1 1 calc R U . . .
C16 C 1.21629(16) 0.28147(15) 1.06015(12) 0.0420(4) Uani 1 1 d . . . . .
H16A H 1.159614 0.272995 1.098877 0.050 Uiso 1 1 calc R U . . .
H16B H 1.257001 0.359298 1.068862 0.050 Uiso 1 1 calc R U . . .
C17 C 1.04903(11) 0.27431(10) 0.82640(10) 0.0232(2) Uani 1 1 d . . . . .
H17 H 1.118100 0.286863 0.805092 0.028 Uiso 1 1 calc R U . . .
C18 C 0.95916(11) 0.29778(10) 0.78085(9) 0.0221(2) Uani 1 1 d . . . . .
C19 C 0.97356(12) 0.34901(10) 0.70337(10) 0.0238(2) Uani 1 1 d . . . . .
H19 H 0.924760 0.389215 0.706208 0.029 Uiso 1 1 calc R U . . .
C20 C 1.10906(13) 0.43409(11) 0.72888(11) 0.0305(3) Uani 1 1 d . . . . .
H20A H 1.142923 0.490809 0.799699 0.037 Uiso 1 1 calc R U . . .
H20B H 1.160326 0.397059 0.725824 0.037 Uiso 1 1 calc R U . . .
C21 C 1.11778(14) 0.48977(12) 0.65363(11) 0.0342(3) Uani 1 1 d . . . . .
H21A H 1.073304 0.532825 0.661537 0.041 Uiso 1 1 calc R U . . .
H21B H 1.206444 0.541565 0.670030 0.041 Uiso 1 1 calc R U . . .
C22 C 1.06131(14) 0.40527(13) 0.54307(11) 0.0343(3) Uani 1 1 d . . . . .
H22A H 1.112176 0.368593 0.532932 0.041 Uiso 1 1 calc R U . . .
H22B H 1.062671 0.443182 0.496111 0.041 Uiso 1 1 calc R U . . .
C23 C 0.92736(14) 0.31876(13) 0.51683(11) 0.0364(3) Uani 1 1 d . . . . .
H23A H 0.894924 0.262100 0.446206 0.044 Uiso 1 1 calc R U . . .
H23B H 0.874363 0.354141 0.519068 0.044 Uiso 1 1 calc R U . . .
C24 C 0.92022(13) 0.26363(11) 0.59242(10) 0.0293(3) Uani 1 1 d . . . . .
H24A H 0.967656 0.223158 0.586069 0.035 Uiso 1 1 calc R U . . .
H24B H 0.832119 0.209633 0.575093 0.035 Uiso 1 1 calc R U . . .
C25 C 0.75549(11) 0.38152(10) 0.79314(9) 0.0227(2) Uani 1 1 d . . . . .
C26 C 0.86428(12) 0.47693(11) 0.88791(10) 0.0279(3) Uani 1 1 d . . . . .
H26A H 0.863874 0.458922 0.947815 0.042 Uiso 1 1 calc R U . . .
H26B H 0.856366 0.543480 0.899346 0.042 Uiso 1 1 calc R U . . .
H26C H 0.942807 0.489959 0.877719 0.042 Uiso 1 1 calc R U . . .
C27 C 0.66154(12) 0.40217(10) 0.74965(10) 0.0252(3) Uani 1 1 d . . . . .
H27 H 0.672937 0.473385 0.785086 0.030 Uiso 1 1 calc R U . . .
C28 C 0.55257(12) 0.33243(11) 0.66088(10) 0.0242(2) Uani 1 1 d . . . . .
C29 C 0.46823(13) 0.38108(11) 0.63859(11) 0.0302(3) Uani 1 1 d . . . . .
H29A H 0.407438 0.336637 0.567971 0.045 Uiso 1 1 calc R U . . .
H29B H 0.518744 0.456928 0.646873 0.045 Uiso 1 1 calc R U . . .
H29C H 0.424099 0.381064 0.686552 0.045 Uiso 1 1 calc R U . . .
C30 C 0.41551(11) 0.16468(10) 0.50956(10) 0.0232(2) Uani 1 1 d . . . . .
C31 C 0.29843(12) 0.10037(11) 0.51269(10) 0.0248(3) Uani 1 1 d . . . . .
C32 C 0.27453(13) 0.11794(12) 0.61247(11) 0.0305(3) Uani 1 1 d . . . . .
H32 H 0.354562 0.177256 0.669891 0.037 Uiso 1 1 calc R U . . .
C33 C 0.23101(16) 0.01423(14) 0.63489(13) 0.0389(3) Uani 1 1 d . . . . .
H33A H 0.148503 -0.042819 0.583266 0.058 Uiso 1 1 calc R U . . .
H33B H 0.226126 0.032450 0.703349 0.058 Uiso 1 1 calc R U . . .
H33C H 0.290628 -0.013112 0.632371 0.058 Uiso 1 1 calc R U . . .
C34 C 0.17795(15) 0.15744(14) 0.61074(13) 0.0401(4) Uani 1 1 d . . . . .
H34A H 0.207356 0.225143 0.598937 0.060 Uiso 1 1 calc R U . . .
H34B H 0.166533 0.172205 0.676773 0.060 Uiso 1 1 calc R U . . .
H34C H 0.098246 0.100216 0.555405 0.060 Uiso 1 1 calc R U . . .
C35 C 0.20159(12) 0.01878(11) 0.42063(10) 0.0261(3) Uani 1 1 d . . . . .
H35 H 0.122711 -0.025804 0.421868 0.031 Uiso 1 1 calc R U . . .
C36 C 0.21807(12) 0.00143(11) 0.32741(10) 0.0270(3) Uani 1 1 d . . . . .
H36 H 0.152024 -0.056247 0.265810 0.032 Uiso 1 1 calc R U . . .
C37 C 0.33166(12) 0.06884(11) 0.32464(10) 0.0269(3) Uani 1 1 d . . . . .
H37 H 0.341507 0.058658 0.260321 0.032 Uiso 1 1 calc R U . . .
C38 C 0.43186(12) 0.15142(10) 0.41460(10) 0.0246(3) Uani 1 1 d . . . . .
C39 C 0.55485(12) 0.22817(11) 0.41112(10) 0.0288(3) Uani 1 1 d . . . . .
H39 H 0.623172 0.245389 0.473568 0.035 Uiso 1 1 calc R U . . .
C40 C 0.56004(17) 0.33725(13) 0.41741(14) 0.0420(4) Uani 1 1 d . . . . .
H40A H 0.494655 0.323434 0.356733 0.063 Uiso 1 1 calc R U . . .
H40B H 0.641883 0.387665 0.419997 0.063 Uiso 1 1 calc R U . . .
H40C H 0.546920 0.370486 0.479524 0.063 Uiso 1 1 calc R U . . .
C41 C 0.58216(14) 0.17858(13) 0.31724(11) 0.0351(3) Uani 1 1 d . . . . .
H41A H 0.575347 0.107353 0.312033 0.053 Uiso 1 1 calc R U . . .
H41B H 0.666786 0.228786 0.324708 0.053 Uiso 1 1 calc R U . . .
H41C H 0.521798 0.167890 0.254974 0.053 Uiso 1 1 calc R U . . .
C42 C 0.9716(3) 0.6905(2) 0.72689(14) 0.0715(8) Uani 1 1 d . . . . .
H42 H 1.026363 0.668906 0.758409 0.086 Uiso 1 1 calc R U . . .
C43 C 1.0192(2) 0.7939(2) 0.72576(16) 0.0623(6) Uani 1 1 d . . . . .
H43 H 1.106587 0.843133 0.755746 0.075 Uiso 1 1 calc R U . . .
C44 C 0.93975(17) 0.82515(14) 0.68117(14) 0.0449(4) Uani 1 1 d . . . . .
H44 H 0.972246 0.896239 0.680159 0.054 Uiso 1 1 calc R U . . .
C45 C 0.81343(16) 0.75413(14) 0.63798(13) 0.0422(4) Uani 1 1 d . . . . .
H45 H 0.758883 0.776730 0.607952 0.051 Uiso 1 1 calc R U . . .
C46 C 0.7654(2) 0.65091(16) 0.63782(17) 0.0543(5) Uani 1 1 d . . . . .
H46 H 0.677906 0.601921 0.607239 0.065 Uiso 1 1 calc R U . . .
C47 C 0.8445(3) 0.61826(19) 0.68226(18) 0.0665(7) Uani 1 1 d . . . . .
H47 H 0.811764 0.546687 0.682177 0.080 Uiso 1 1 calc R U . . .
C48 C 0.52340(17) 0.42543(16) 0.93676(15) 0.0482(4) Uani 1 1 d . . . . .
H48 H 0.539436 0.374212 0.893229 0.058 Uiso 1 1 calc R U . . .
C49 C 0.61298(16) 0.50268(17) 1.03185(15) 0.0491(4) Uani 1 1 d . . . . .
H49 H 0.690856 0.504628 1.053977 0.059 Uiso 1 1 calc R U . . .
C50 C 0.58952(16) 0.57707(16) 1.09480(14) 0.0490(4) Uani 1 1 d . . . . .
H50 H 0.651434 0.630260 1.160191 0.059 Uiso 1 1 calc R U . . .
O1 O 0.3872(5) -0.0514(4) 0.5909(4) 0.0346(11) Uani 0.2 1 d D . P A 1
H H 0.4329(18) -0.0336(16) 0.5430(15) 0.023(5) Uiso 0.8 1 d . . P B 2
H1 H 0.3077(19) -0.056(4) 0.571(6) 0.028 Uiso 0.2 1 d D U P C 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 N1 2.4038(10) . ?
Ca1 N2 2.4083(11) . ?
Ca1 O1 2.769(6) . ?
Ca1 O1 2.827(6) 2_656 ?
Ca1 C30 3.0676(12) . ?
Ca1 C1 3.1633(12) . ?
Ca1 Ca1 3.4664(5) 2_656 ?
Ca1 H 2.16(2) . ?
Ca1 H 2.04(2) 2_656 ?
N1 C25 1.3299(17) . ?
N1 C1 1.4294(15) . ?
C1 C18 1.4086(17) . ?
C1 C2 1.4102(18) . ?
N2 C28 1.3205(17) . ?
N2 C30 1.4241(15) . ?
C2 C9 1.3979(18) . ?
C2 C3 1.5227(17) . ?
C3 C8 1.5339(18) . ?
C3 C4 1.5341(18) . ?
C3 H3 1.0000 . ?
C4 C5 1.5252(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.528(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.523(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5262(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.3958(19) . ?
C9 H9 0.9500 . ?
C10 C17 1.3925(18) . ?
C10 C11 1.5177(17) . ?
C11 C16 1.517(2) . ?
C11 C12 1.529(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.531(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.499(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.528(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.534(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.3965(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.5203(17) . ?
C19 C24 1.5329(18) . ?
C19 C20 1.5344(18) . ?
C19 H19 1.0000 . ?
C20 C21 1.5314(19) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.524(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.530(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.3998(18) . ?
C25 C26 1.5187(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.4078(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.5188(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.4114(18) . ?
C30 C38 1.4136(18) . ?
C31 C35 1.3957(18) . ?
C31 C32 1.5195(18) . ?
C32 C34 1.534(2) . ?
C32 C33 1.536(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.3864(19) . ?
C35 H35 0.9500 . ?
C36 C37 1.3875(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.3976(18) . ?
C37 H37 0.9500 . ?
C38 C39 1.5229(18) . ?
C39 C40 1.531(2) . ?
C39 C41 1.5327(19) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.379(4) . ?
C42 C47 1.384(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.371(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.372(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C50 1.379(3) 2_667 ?
C48 C49 1.380(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
O1 H1 0.9501(10) . ?

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 74.90(4) . . ?
N1 Ca1 O1 127.73(11) . . ?
N2 Ca1 O1 91.14(11) . . ?
N1 Ca1 O1 127.81(11) . 2_656 ?
N2 Ca1 O1 97.02(10) . 2_656 ?
O1 Ca1 O1 103.46(15) . 2_656 ?
N1 Ca1 C30 101.74(4) . . ?
N2 Ca1 C30 26.85(3) . . ?
O1 Ca1 C30 75.11(11) . . ?
O1 Ca1 C30 80.09(10) 2_656 . ?
N1 Ca1 C1 25.37(3) . . ?
N2 Ca1 C1 100.26(3) . . ?
O1 Ca1 C1 128.58(11) . . ?
O1 Ca1 C1 124.17(11) 2_656 . ?
C30 Ca1 C1 127.09(3) . . ?
N1 Ca1 Ca1 171.44(3) . 2_656 ?
N2 Ca1 Ca1 96.64(3) . 2_656 ?
O1 Ca1 Ca1 52.49(11) . 2_656 ?
O1 Ca1 Ca1 50.97(11) 2_656 2_656 ?
C30 Ca1 Ca1 69.78(2) . 2_656 ?
C1 Ca1 Ca1 162.99(3) . 2_656 ?
N1 Ca1 H 146.4(5) . . ?
N2 Ca1 H 93.4(5) . . ?
C30 Ca1 H 71.1(5) . . ?
C1 Ca1 H 145.9(5) . . ?
Ca1 Ca1 H 33.4(5) 2_656 . ?
N1 Ca1 H 143.0(6) . 2_656 ?
N2 Ca1 H 97.7(6) . 2_656 ?
O1 Ca1 H 87.9(6) . 2_656 ?
O1 Ca1 H 15.5(6) 2_656 2_656 ?
C30 Ca1 H 75.8(6) . 2_656 ?
C1 Ca1 H 138.4(6) . 2_656 ?
Ca1 Ca1 H 35.4(6) 2_656 2_656 ?
H Ca1 H 68.8(9) . 2_656 ?
C25 N1 C1 117.85(10) . . ?
C25 N1 Ca1 133.60(8) . . ?
C1 N1 Ca1 108.54(7) . . ?
C18 C1 C2 120.34(11) . . ?
C18 C1 N1 119.83(11) . . ?
C2 C1 N1 119.77(11) . . ?
C18 C1 Ca1 107.44(8) . . ?
C2 C1 Ca1 110.89(8) . . ?
N1 C1 Ca1 46.09(5) . . ?
C28 N2 C30 122.16(11) . . ?
C28 N2 Ca1 134.42(9) . . ?
C30 N2 Ca1 103.33(7) . . ?
C9 C2 C1 118.85(11) . . ?
C9 C2 C3 121.85(11) . . ?
C1 C2 C3 119.26(11) . . ?
C2 C3 C8 113.48(11) . . ?
C2 C3 C4 113.36(11) . . ?
C8 C3 C4 109.19(11) . . ?
C2 C3 H3 106.8 . . ?
C8 C3 H3 106.8 . . ?
C4 C3 H3 106.8 . . ?
C5 C4 C3 111.40(11) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.91(12) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 111.17(12) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 110.98(12) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C3 111.16(11) . . ?
C7 C8 H8A 109.4 . . ?
C3 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C3 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C2 121.87(12) . . ?
C10 C9 H9 119.1 . . ?
C2 C9 H9 119.1 . . ?
C17 C10 C9 117.81(12) . . ?
C17 C10 C11 120.29(11) . . ?
C9 C10 C11 121.89(12) . . ?
C16 C11 C10 112.57(11) . . ?
C16 C11 C12 111.31(13) . . ?
C10 C11 C12 111.92(11) . . ?
C16 C11 H11 106.9 . . ?
C10 C11 H11 106.9 . . ?
C12 C11 H11 106.9 . . ?
C11 C12 C13 111.39(13) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 111.50(15) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.26(14) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.31(15) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 111.78(13) . . ?
C11 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C11 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C10 C17 C18 122.63(12) . . ?
C10 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C1 118.27(11) . . ?
C17 C18 C19 121.58(11) . . ?
C1 C18 C19 120.10(11) . . ?
C18 C19 C24 113.35(10) . . ?
C18 C19 C20 113.08(11) . . ?
C24 C19 C20 109.14(11) . . ?
C18 C19 H19 107.0 . . ?
C24 C19 H19 107.0 . . ?
C20 C19 H19 107.0 . . ?
C21 C20 C19 111.25(12) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 111.33(12) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 111.15(12) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 110.98(12) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C19 111.21(11) . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C19 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N1 C25 C27 124.29(11) . . ?
N1 C25 C26 119.74(11) . . ?
C27 C25 C26 115.97(11) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C28 129.22(12) . . ?
C25 C27 H27 115.4 . . ?
C28 C27 H27 115.4 . . ?
N2 C28 C27 123.32(12) . . ?
N2 C28 C29 121.81(11) . . ?
C27 C28 C29 114.87(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C38 120.60(11) . . ?
C31 C30 N2 120.94(11) . . ?
C38 C30 N2 117.79(11) . . ?
C31 C30 Ca1 111.23(8) . . ?
C38 C30 Ca1 99.24(8) . . ?
N2 C30 Ca1 49.81(6) . . ?
C35 C31 C30 118.52(12) . . ?
C35 C31 C32 119.30(12) . . ?
C30 C31 C32 122.17(11) . . ?
C31 C32 C34 110.18(12) . . ?
C31 C32 C33 113.04(12) . . ?
C34 C32 C33 109.61(12) . . ?
C31 C32 H32 107.9 . . ?
C34 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C31 121.39(12) . . ?
C36 C35 H35 119.3 . . ?
C31 C35 H35 119.3 . . ?
C35 C36 C37 119.58(12) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 121.31(12) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C30 118.44(12) . . ?
C37 C38 C39 121.23(12) . . ?
C30 C38 C39 120.30(11) . . ?
C38 C39 C40 110.41(12) . . ?
C38 C39 C41 114.31(11) . . ?
C40 C39 C41 109.85(12) . . ?
C38 C39 H39 107.3 . . ?
C40 C39 H39 107.3 . . ?
C41 C39 H39 107.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 120.19(19) . . ?
C43 C42 H42 119.9 . . ?
C47 C42 H42 119.9 . . ?
C44 C43 C42 119.7(2) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.21(19) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 120.53(17) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.8(2) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C42 119.53(19) . . ?
C46 C47 H47 120.2 . . ?
C42 C47 H47 120.2 . . ?
C50 C48 C49 119.68(18) 2_667 . ?
C50 C48 H48 120.2 2_667 . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 120.03(17) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C50 C49 120.28(17) 2_667 . ?
C48 C50 H50 119.9 2_667 . ?
C49 C50 H50 119.9 . . ?
Ca1 O1 Ca1 76.54(15) . 2_656 ?
Ca1 O1 H1 128(3) . . ?
Ca1 O1 H1 94(5) 2_656 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 N1 C1 C18 -93.27(14) . . . . ?
Ca1 N1 C1 C18 85.85(11) . . . . ?
C25 N1 C1 C2 89.75(14) . . . . ?
Ca1 N1 C1 C2 -91.12(11) . . . . ?
C25 N1 C1 Ca1 -179.13(14) . . . . ?
C18 C1 C2 C9 -4.72(17) . . . . ?
N1 C1 C2 C9 172.24(11) . . . . ?
Ca1 C1 C2 C9 121.79(10) . . . . ?
C18 C1 C2 C3 172.92(11) . . . . ?
N1 C1 C2 C3 -10.12(17) . . . . ?
Ca1 C1 C2 C3 -60.57(12) . . . . ?
C9 C2 C3 C8 33.50(17) . . . . ?
C1 C2 C3 C8 -144.07(12) . . . . ?
C9 C2 C3 C4 -91.81(14) . . . . ?
C1 C2 C3 C4 90.62(14) . . . . ?
C2 C3 C4 C5 -175.05(11) . . . . ?
C8 C3 C4 C5 57.36(15) . . . . ?
C3 C4 C5 C6 -56.67(16) . . . . ?
C4 C5 C6 C7 55.20(17) . . . . ?
C5 C6 C7 C8 -55.50(17) . . . . ?
C6 C7 C8 C3 57.19(16) . . . . ?
C2 C3 C8 C7 175.00(11) . . . . ?
C4 C3 C8 C7 -57.49(15) . . . . ?
C1 C2 C9 C10 0.83(18) . . . . ?
C3 C2 C9 C10 -176.75(11) . . . . ?
C2 C9 C10 C17 2.58(18) . . . . ?
C2 C9 C10 C11 -178.47(11) . . . . ?
C17 C10 C11 C16 114.40(15) . . . . ?
C9 C10 C11 C16 -64.53(17) . . . . ?
C17 C10 C11 C12 -119.34(14) . . . . ?
C9 C10 C11 C12 61.73(17) . . . . ?
C16 C11 C12 C13 -54.14(19) . . . . ?
C10 C11 C12 C13 178.92(14) . . . . ?
C11 C12 C13 C14 55.7(2) . . . . ?
C12 C13 C14 C15 -56.18(19) . . . . ?
C13 C14 C15 C16 55.3(2) . . . . ?
C10 C11 C16 C15 -179.80(14) . . . . ?
C12 C11 C16 C15 53.61(19) . . . . ?
C14 C15 C16 C11 -54.1(2) . . . . ?
C9 C10 C17 C18 -2.22(18) . . . . ?
C11 C10 C17 C18 178.81(11) . . . . ?
C10 C17 C18 C1 -1.55(18) . . . . ?
C10 C17 C18 C19 176.26(11) . . . . ?
C2 C1 C18 C17 5.05(17) . . . . ?
N1 C1 C18 C17 -171.90(11) . . . . ?
Ca1 C1 C18 C17 -123.03(10) . . . . ?
C2 C1 C18 C19 -172.79(11) . . . . ?
N1 C1 C18 C19 10.25(17) . . . . ?
Ca1 C1 C18 C19 59.12(12) . . . . ?
C17 C18 C19 C24 88.08(14) . . . . ?
C1 C18 C19 C24 -94.14(14) . . . . ?
C17 C18 C19 C20 -36.83(16) . . . . ?
C1 C18 C19 C20 140.95(12) . . . . ?
C18 C19 C20 C21 -175.69(11) . . . . ?
C24 C19 C20 C21 57.15(15) . . . . ?
C19 C20 C21 C22 -56.45(16) . . . . ?
C20 C21 C22 C23 54.92(17) . . . . ?
C21 C22 C23 C24 -55.26(17) . . . . ?
C22 C23 C24 C19 57.26(16) . . . . ?
C18 C19 C24 C23 175.33(11) . . . . ?
C20 C19 C24 C23 -57.66(15) . . . . ?
C1 N1 C25 C27 -178.68(12) . . . . ?
Ca1 N1 C25 C27 2.5(2) . . . . ?
C1 N1 C25 C26 1.04(17) . . . . ?
Ca1 N1 C25 C26 -177.82(9) . . . . ?
N1 C25 C27 C28 -2.6(2) . . . . ?
C26 C25 C27 C28 177.68(13) . . . . ?
C30 N2 C28 C27 -177.53(12) . . . . ?
Ca1 N2 C28 C27 6.4(2) . . . . ?
C30 N2 C28 C29 2.95(19) . . . . ?
Ca1 N2 C28 C29 -173.08(9) . . . . ?
C25 C27 C28 N2 -1.9(2) . . . . ?
C25 C27 C28 C29 177.69(13) . . . . ?
C28 N2 C30 C31 -84.42(16) . . . . ?
Ca1 N2 C30 C31 92.66(12) . . . . ?
C28 N2 C30 C38 104.91(14) . . . . ?
Ca1 N2 C30 C38 -78.01(11) . . . . ?
C28 N2 C30 Ca1 -177.09(14) . . . . ?
C38 C30 C31 C35 4.01(19) . . . . ?
N2 C30 C31 C35 -166.40(12) . . . . ?
Ca1 C30 C31 C35 -111.45(11) . . . . ?
C38 C30 C31 C32 -175.40(12) . . . . ?
N2 C30 C31 C32 14.20(19) . . . . ?
Ca1 C30 C31 C32 69.15(14) . . . . ?
C35 C31 C32 C34 -64.33(16) . . . . ?
C30 C31 C32 C34 115.07(14) . . . . ?
C35 C31 C32 C33 58.69(17) . . . . ?
C30 C31 C32 C33 -121.91(14) . . . . ?
C30 C31 C35 C36 -1.0(2) . . . . ?
C32 C31 C35 C36 178.46(12) . . . . ?
C31 C35 C36 C37 -2.3(2) . . . . ?
C35 C36 C37 C38 2.6(2) . . . . ?
C36 C37 C38 C30 0.4(2) . . . . ?
C36 C37 C38 C39 -177.65(13) . . . . ?
C31 C30 C38 C37 -3.75(19) . . . . ?
N2 C30 C38 C37 166.95(11) . . . . ?
Ca1 C30 C38 C37 117.75(11) . . . . ?
C31 C30 C38 C39 174.36(12) . . . . ?
N2 C30 C38 C39 -14.94(18) . . . . ?
Ca1 C30 C38 C39 -64.15(12) . . . . ?
C37 C38 C39 C40 97.47(15) . . . . ?
C30 C38 C39 C40 -80.59(16) . . . . ?
C37 C38 C39 C41 -26.97(18) . . . . ?
C30 C38 C39 C41 154.97(13) . . . . ?
C47 C42 C43 C44 0.7(3) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
C43 C44 C45 C46 -0.8(3) . . . . ?
C44 C45 C46 C47 0.6(3) . . . . ?
C45 C46 C47 C42 0.2(3) . . . . ?
C43 C42 C47 C46 -0.9(3) . . . . ?
C50 C48 C49 C50 -0.1(3) 2_667 . . . ?
C48 C49 C50 C48 0.1(3) . . . 2_667 ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.045



# start Validation Reply Form
_vrf_PLAT910_cj1697              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: A small number of poor reflections were omitted 
from the final refinement.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cj1700
_database_code_depnum_ccdc_archive 'CCDC 2378881'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H120 Mg2 N4'
_chemical_formula_weight         1210.43

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

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

_cell_length_a                   15.123(3)
_cell_length_b                   14.871(3)
_cell_length_c                   17.362(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3904.6(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47314
_cell_measurement_theta_min      1.173
_cell_measurement_theta_max      26.381

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.004
_exptl_absorpt_coefficient_mu    0.073
_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  'Value not reported by XDS'
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  MX2
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean 13.3
_diffrn_reflns_number            47314
_diffrn_reflns_av_unetI/netI     0.1275
_diffrn_reflns_av_R_equivalents  0.2105
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.173
_diffrn_reflns_theta_max         26.381
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             7831
_reflns_number_gt                2471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_max     0.968
_reflns_Friedel_fraction_full    0.965

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

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.873 207.7 40.3 '1 C6H6'
2 0.000 0.500 0.267 0.1 0.0 ?
3 0.500 1.000 0.127 207.7 40.3 '1 C6H6'
4 0.500 0.000 0.733 0.1 0.0 ?

_smtbx_masks_special_details     
;
The unit cell contains 2 benzene solvates that were poorly ordered, such
that a suitable crystallographic model could not be derived. Consequently,
these solvates were treated as a diffuse contribution to the overall 
scattering without specific atom positions using the Olex2 implementation of
SQUEEZE (Acta Cryst. (2015). C71, 9-18), also known as Solvent Mask. 
(Acta Cryst. A 1990, A46, 194., J. Appl. Cryst., 42: 339-341. & J. Molec. 
Biol. 1994, 243, 100).
;

_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1395P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 655 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7831
_refine_ls_number_parameters     411
_refine_ls_number_restraints     645
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2935
_refine_ls_wR_factor_gt          0.2184
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_restrained_S_all      0.849
_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 0.56090(16) 0.57493(15) 0.2280(2) 0.1158(11) Uani 1 1 d . U . . .
N2 N 0.6001(4) 0.6687(4) 0.3064(6) 0.106(2) Uani 1 1 d . . . . .
N1 N 0.6431(4) 0.6229(4) 0.1443(6) 0.125(3) Uani 1 1 d . . . . .
C23 C 0.5028(5) 0.7097(5) 0.4139(6) 0.110(3) Uani 1 1 d D U . . .
C36 C 0.4506(5) 0.7761(4) 0.3642(6) 0.113(3) Uani 1 1 d D U . . .
H36 H 0.484522 0.785365 0.315437 0.136 Uiso 1 1 calc R U . . .
C18 C 0.5754(5) 0.6612(5) 0.3859(6) 0.107(3) Uani 1 1 d D U . . .
C15 C 0.6892(6) 0.7509(5) 0.2185(9) 0.118(3) Uani 1 1 d . . . . .
H15 H 0.719360 0.806507 0.212359 0.141 Uiso 1 1 calc R U . . .
C20 C 0.5981(5) 0.5964(5) 0.5115(6) 0.114(3) Uani 1 1 d D U . . .
H20 H 0.631425 0.558884 0.544921 0.137 Uiso 1 1 calc R U . . .
C19 C 0.6198(5) 0.6012(5) 0.4340(6) 0.111(3) Uani 1 1 d D U . . .
C6 C 0.7207(6) 0.5102(6) 0.0676(6) 0.121(3) Uani 1 1 d D U . . .
C21 C 0.5287(5) 0.6458(5) 0.5401(6) 0.116(3) Uani 1 1 d D U . . .
C25 C 0.7825(5) 0.6080(5) 0.4008(6) 0.122(3) Uani 1 1 d D U . . .
H25A H 0.769981 0.661572 0.368784 0.146 Uiso 1 1 calc R U . . .
H25B H 0.797664 0.628879 0.453326 0.146 Uiso 1 1 calc R U . . .
C32 C 0.4076(5) 0.6146(5) 0.7361(6) 0.122(3) Uani 1 1 d D U . . .
H32A H 0.441634 0.562569 0.755777 0.146 Uiso 1 1 calc R U . . .
H32B H 0.344543 0.604569 0.748762 0.146 Uiso 1 1 calc R U . . .
C24 C 0.6997(4) 0.5485(4) 0.4045(6) 0.110(3) Uani 1 1 d D U . . .
H24 H 0.685856 0.530492 0.350347 0.132 Uiso 1 1 calc R U . . .
C37 C 0.3593(5) 0.7378(5) 0.3423(6) 0.123(3) Uani 1 1 d D U . . .
H37A H 0.367022 0.678643 0.317151 0.148 Uiso 1 1 calc R U . . .
H37B H 0.323852 0.728695 0.389657 0.148 Uiso 1 1 calc R U . . .
C16 C 0.6524(6) 0.7410(5) 0.2912(8) 0.114(3) Uani 1 1 d . . . . .
C10 C 0.7791(6) 0.4866(6) 0.1346(7) 0.139(4) Uani 1 1 d D . . . .
H10 H 0.764084 0.527269 0.178595 0.166 Uiso 1 1 calc R U . . .
C29 C 0.7197(6) 0.4633(5) 0.4478(6) 0.124(3) Uani 1 1 d D U . . .
H29A H 0.730898 0.478352 0.502459 0.149 Uiso 1 1 calc R U . . .
H29B H 0.667070 0.423728 0.445883 0.149 Uiso 1 1 calc R U . . .
C35 C 0.5430(5) 0.7286(5) 0.6671(6) 0.122(3) Uani 1 1 d D U . . .
H35A H 0.508167 0.779671 0.646723 0.147 Uiso 1 1 calc R U . . .
H35B H 0.605892 0.739547 0.654460 0.147 Uiso 1 1 calc R U . . .
C38 C 0.3098(5) 0.8007(5) 0.2882(6) 0.125(3) Uani 1 1 d D U . . .
H38A H 0.250451 0.775584 0.277159 0.150 Uiso 1 1 calc R U . . .
H38B H 0.342296 0.805414 0.238858 0.150 Uiso 1 1 calc R U . . .
C1 C 0.6556(6) 0.5768(6) 0.0724(7) 0.116(3) Uani 1 1 d D U . . .
C41 C 0.4381(6) 0.8681(4) 0.4018(6) 0.129(3) Uani 1 1 d D U . . .
H41A H 0.496661 0.893780 0.414696 0.154 Uiso 1 1 calc R U . . .
H41B H 0.404442 0.860979 0.450349 0.154 Uiso 1 1 calc R U . . .
C26 C 0.8604(5) 0.5571(5) 0.3670(6) 0.127(3) Uani 1 1 d D U . . .
H26A H 0.913393 0.596192 0.367210 0.153 Uiso 1 1 calc R U . . .
H26B H 0.847295 0.540576 0.312993 0.153 Uiso 1 1 calc R U . . .
C40 C 0.3888(6) 0.9324(5) 0.3484(7) 0.143(4) Uani 1 1 d D U . . .
H40A H 0.379230 0.990388 0.375237 0.171 Uiso 1 1 calc R U . . .
H40B H 0.425235 0.944224 0.302159 0.171 Uiso 1 1 calc R U . . .
C31 C 0.4180(5) 0.6196(6) 0.6490(6) 0.123(3) Uani 1 1 d D U . . .
H31A H 0.401600 0.561111 0.625808 0.148 Uiso 1 1 calc R U . . .
H31B H 0.377721 0.666086 0.628080 0.148 Uiso 1 1 calc R U . . .
C30 C 0.5130(5) 0.6426(5) 0.6275(6) 0.127(3) Uani 1 1 d D U . . .
H30 H 0.550852 0.593001 0.648138 0.153 Uiso 1 1 calc R U . . .
C14 C 0.6920(5) 0.6973(6) 0.1517(8) 0.121(3) Uani 1 1 d . . . . .
C22 C 0.4827(6) 0.7022(5) 0.4922(6) 0.117(3) Uani 1 1 d D U . . .
H22 H 0.435770 0.737231 0.512846 0.140 Uiso 1 1 calc R U . . .
C2 C 0.6044(7) 0.5943(7) 0.0092(8) 0.147(4) Uani 1 1 d D U . . .
C28 C 0.7978(5) 0.4129(5) 0.4166(7) 0.120(3) Uani 1 1 d D U . . .
H28A H 0.784145 0.390930 0.364120 0.144 Uiso 1 1 calc R U . . .
H28B H 0.809726 0.359941 0.449636 0.144 Uiso 1 1 calc R U . . .
C33 C 0.4396(6) 0.7002(7) 0.7766(7) 0.145(3) Uani 1 1 d D U . . .
H33A H 0.399436 0.750472 0.763262 0.174 Uiso 1 1 calc R U . . .
H33B H 0.436615 0.691184 0.833014 0.174 Uiso 1 1 calc R U . . .
C34 C 0.5326(6) 0.7254(7) 0.7546(7) 0.141(3) Uani 1 1 d D U . . .
H34A H 0.574312 0.680760 0.776327 0.169 Uiso 1 1 calc R U . . .
H34B H 0.547206 0.784928 0.776685 0.169 Uiso 1 1 calc R U . . .
C39 C 0.3001(5) 0.8940(5) 0.3239(7) 0.135(4) Uani 1 1 d D U . . .
H39A H 0.272282 0.934931 0.285991 0.162 Uiso 1 1 calc R U . . .
H39B H 0.260641 0.890247 0.369280 0.162 Uiso 1 1 calc R U . . .
C17 C 0.6696(6) 0.8133(5) 0.3511(7) 0.134(4) Uani 1 1 d . U . . .
H17A H 0.619959 0.855652 0.351834 0.201 Uiso 1 1 calc R U . . .
H17B H 0.724132 0.845502 0.338163 0.201 Uiso 1 1 calc R U . . .
H17C H 0.675757 0.785396 0.401961 0.201 Uiso 1 1 calc R U . . .
C12 C 0.7634(7) 0.3889(6) 0.1602(8) 0.153(4) Uani 1 1 d . . . . .
H12A H 0.700917 0.380700 0.173300 0.229 Uiso 1 1 calc R U . . .
H12B H 0.799996 0.375715 0.205392 0.229 Uiso 1 1 calc R U . . .
H12C H 0.779384 0.348027 0.118149 0.229 Uiso 1 1 calc R U . . .
C27 C 0.8790(5) 0.4719(5) 0.4139(7) 0.130(3) Uani 1 1 d D U . . .
H27A H 0.928576 0.438362 0.390158 0.156 Uiso 1 1 calc R U . . .
H27B H 0.896604 0.488678 0.466920 0.156 Uiso 1 1 calc R U . . .
C13 C 0.7551(5) 0.7263(6) 0.0879(8) 0.135(4) Uani 1 1 d . . . . .
H13A H 0.807502 0.687529 0.088366 0.203 Uiso 1 1 calc R U . . .
H13B H 0.773112 0.788872 0.096373 0.203 Uiso 1 1 calc R U . . .
H13C H 0.725374 0.721274 0.037937 0.203 Uiso 1 1 calc R U . . .
C11 C 0.8786(6) 0.4991(9) 0.1147(9) 0.183(5) Uani 1 1 d . . . . .
H11A H 0.914632 0.483344 0.159642 0.274 Uiso 1 1 calc R U . . .
H11B H 0.889493 0.561971 0.100640 0.274 Uiso 1 1 calc R U . . .
H11C H 0.894235 0.460017 0.071430 0.274 Uiso 1 1 calc R U . . .
C4 C 0.6829(9) 0.4885(8) -0.0650(8) 0.175(5) Uani 1 1 d D U . . .
H4 H 0.693693 0.458508 -0.112342 0.210 Uiso 1 1 calc R U . . .
C5 C 0.7316(8) 0.4686(7) -0.0025(7) 0.146(4) Uani 1 1 d D U . . .
H5 H 0.775794 0.423506 -0.007045 0.175 Uiso 1 1 calc R U . . .
C3 C 0.6170(9) 0.5530(8) -0.0601(7) 0.165(4) Uani 1 1 d D U . . .
H3 H 0.581752 0.567869 -0.103554 0.197 Uiso 1 1 calc R U . . .
H H 0.427(3) 0.563(2) 0.224(2) 0.037(10) Uiso 1 1 d . . . . .
C7 C 0.5276(9) 0.6581(8) -0.0019(9) 0.217(7) Uani 1 1 d D . . . .
C8 C 0.5510(9) 0.7541(7) -0.0270(9) 0.184(5) Uani 1 1 d D . . . .
H8A H 0.498349 0.792312 -0.023104 0.275 Uiso 1 1 calc R U . . .
H8B H 0.571816 0.753391 -0.080460 0.275 Uiso 1 1 calc R U . . .
H8C H 0.597591 0.777948 0.006429 0.275 Uiso 1 1 calc R U . . .
C9 C 0.4541(8) 0.6566(8) 0.0585(9) 0.189(5) Uani 1 1 d D U . . .
H9A H 0.452814 0.714287 0.085787 0.284 Uiso 1 1 calc R U . . .
H9B H 0.465198 0.607997 0.095352 0.284 Uiso 1 1 calc R U . . .
H9C H 0.397081 0.646625 0.033054 0.284 Uiso 1 1 calc R U . . .
H7 H 0.535(3) 0.692(2) 0.0463(15) 0.028(12) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.037(8) . ?
Mg1 N1 2.041(9) . ?
Mg1 Mg1 2.891(4) 2_665 ?
Mg1 H 2.04(4) . ?
N2 C16 1.361(10) . ?
N2 C18 1.435(10) . ?
N1 C14 1.336(11) . ?
N1 C1 1.437(12) . ?
C23 C22 1.397(8) . ?
C23 C18 1.400(8) . ?
C23 C36 1.531(8) . ?
C36 C41 1.527(9) . ?
C36 C37 1.541(9) . ?
C36 H36 1.0000 . ?
C18 C19 1.395(10) . ?
C15 C16 1.388(14) . ?
C15 C14 1.408(14) . ?
C15 H15 0.9500 . ?
C20 C21 1.374(9) . ?
C20 C19 1.386(8) . ?
C20 H20 0.9500 . ?
C19 C24 1.528(8) . ?
C6 C5 1.376(9) . ?
C6 C1 1.398(9) . ?
C6 C10 1.502(9) . ?
C21 C22 1.371(10) . ?
C21 C30 1.538(8) . ?
C25 C26 1.518(10) . ?
C25 C24 1.534(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C32 C31 1.523(10) . ?
C32 C33 1.533(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C24 C29 1.503(10) . ?
C24 H24 1.0000 . ?
C37 C38 1.522(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C16 C17 1.518(13) . ?
C10 C12 1.537(13) . ?
C10 C11 1.555(14) . ?
C10 H10 1.0000 . ?
C29 C28 1.501(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C35 C30 1.521(10) . ?
C35 C34 1.528(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C38 C39 1.527(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C1 C2 1.369(11) . ?
C41 C40 1.528(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C26 C27 1.532(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C40 C39 1.519(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C31 C30 1.523(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C30 H30 1.0000 . ?
C14 C13 1.525(14) . ?
C22 H22 0.9500 . ?
C2 C3 1.364(9) . ?
C2 C7 1.512(7) . ?
C28 C27 1.511(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C33 C34 1.504(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 C5 1.343(11) . ?
C4 C3 1.385(12) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C7 C9 1.529(7) . ?
C7 C8 1.534(7) . ?
C7 H7 0.9799(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H7 1.35(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N1 93.4(4) . . ?
N2 Mg1 Mg1 135.5(3) . 2_665 ?
N1 Mg1 Mg1 131.1(3) . 2_665 ?
N2 Mg1 H 111.6(11) . . ?
N1 Mg1 H 128.0(12) . . ?
Mg1 Mg1 H 45.5(10) 2_665 . ?
C16 N2 C18 113.5(8) . . ?
C16 N2 Mg1 125.5(8) . . ?
C18 N2 Mg1 121.0(5) . . ?
C14 N1 C1 114.0(9) . . ?
C14 N1 Mg1 123.9(9) . . ?
C1 N1 Mg1 122.1(5) . . ?
C22 C23 C18 117.9(8) . . ?
C22 C23 C36 119.2(7) . . ?
C18 C23 C36 122.7(8) . . ?
C41 C36 C23 113.6(7) . . ?
C41 C36 C37 109.0(6) . . ?
C23 C36 C37 111.3(6) . . ?
C41 C36 H36 107.6 . . ?
C23 C36 H36 107.6 . . ?
C37 C36 H36 107.6 . . ?
C19 C18 C23 120.0(9) . . ?
C19 C18 N2 119.9(7) . . ?
C23 C18 N2 119.9(8) . . ?
C16 C15 C14 134.5(8) . . ?
C16 C15 H15 112.8 . . ?
C14 C15 H15 112.8 . . ?
C21 C20 C19 120.3(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C19 C18 119.9(8) . . ?
C20 C19 C24 119.0(8) . . ?
C18 C19 C24 120.6(8) . . ?
C5 C6 C1 117.1(9) . . ?
C5 C6 C10 120.7(10) . . ?
C1 C6 C10 122.2(9) . . ?
C22 C21 C20 119.8(9) . . ?
C22 C21 C30 122.6(8) . . ?
C20 C21 C30 117.3(8) . . ?
C26 C25 C24 111.2(6) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C31 C32 C33 112.5(8) . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C29 C24 C19 115.0(7) . . ?
C29 C24 C25 110.1(7) . . ?
C19 C24 C25 111.3(6) . . ?
C29 C24 H24 106.6 . . ?
C19 C24 H24 106.6 . . ?
C25 C24 H24 106.6 . . ?
C38 C37 C36 111.5(6) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
N2 C16 C15 119.6(9) . . ?
N2 C16 C17 121.8(11) . . ?
C15 C16 C17 118.6(9) . . ?
C6 C10 C12 110.7(9) . . ?
C6 C10 C11 111.7(10) . . ?
C12 C10 C11 109.1(9) . . ?
C6 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C28 C29 C24 113.5(7) . . ?
C28 C29 H29A 108.9 . . ?
C24 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C24 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C35 C34 113.1(8) . . ?
C30 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C30 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37 C38 C39 110.7(8) . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C2 C1 C6 119.0(10) . . ?
C2 C1 N1 122.1(9) . . ?
C6 C1 N1 118.8(9) . . ?
C36 C41 C40 111.2(7) . . ?
C36 C41 H41A 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C36 C41 H41B 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C25 C26 C27 110.5(8) . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C39 C40 C41 111.5(7) . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C41 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C30 C31 C32 110.6(7) . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C35 C30 C31 111.1(7) . . ?
C35 C30 C21 112.0(7) . . ?
C31 C30 C21 113.2(8) . . ?
C35 C30 H30 106.7 . . ?
C31 C30 H30 106.7 . . ?
C21 C30 H30 106.7 . . ?
N1 C14 C15 122.1(10) . . ?
N1 C14 C13 120.7(11) . . ?
C15 C14 C13 117.1(9) . . ?
C21 C22 C23 121.8(8) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C3 C2 C1 122.9(10) . . ?
C3 C2 C7 106.1(12) . . ?
C1 C2 C7 131.0(13) . . ?
C29 C28 C27 111.2(7) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C34 C33 C32 112.7(8) . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 110.8(8) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C40 C39 C38 111.8(7) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C28 C27 C26 110.4(7) . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C4 C3 119.9(12) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 123.3(11) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C2 C3 C4 117.7(11) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C2 C7 C9 117.6(10) . . ?
C2 C7 C8 116.3(11) . . ?
C9 C7 C8 112.1(11) . . ?
C2 C7 H7 97(3) . . ?
C9 C7 H7 60(3) . . ?
C8 C7 H7 75(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H7 39.2(3) . . ?
H9A C9 H7 75.9 . . ?
H9B C9 H7 103.4 . . ?
H9C C9 H7 141.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 C23 C36 C41 44.9(10) . . . . ?
C18 C23 C36 C41 -129.5(8) . . . . ?
C22 C23 C36 C37 -78.5(10) . . . . ?
C18 C23 C36 C37 107.1(9) . . . . ?
C22 C23 C18 C19 6.1(10) . . . . ?
C36 C23 C18 C19 -179.5(6) . . . . ?
C22 C23 C18 N2 -178.3(7) . . . . ?
C36 C23 C18 N2 -3.9(10) . . . . ?
C16 N2 C18 C19 -100.4(8) . . . . ?
Mg1 N2 C18 C19 77.9(8) . . . . ?
C16 N2 C18 C23 84.0(9) . . . . ?
Mg1 N2 C18 C23 -97.7(7) . . . . ?
C21 C20 C19 C18 4.8(10) . . . . ?
C21 C20 C19 C24 177.5(6) . . . . ?
C23 C18 C19 C20 -6.8(11) . . . . ?
N2 C18 C19 C20 177.6(7) . . . . ?
C23 C18 C19 C24 -179.3(7) . . . . ?
N2 C18 C19 C24 5.1(10) . . . . ?
C19 C20 C21 C22 -2.2(10) . . . . ?
C19 C20 C21 C30 -175.5(7) . . . . ?
C20 C19 C24 C29 30.0(10) . . . . ?
C18 C19 C24 C29 -157.4(7) . . . . ?
C20 C19 C24 C25 -96.0(9) . . . . ?
C18 C19 C24 C25 76.5(10) . . . . ?
C26 C25 C24 C29 54.6(11) . . . . ?
C26 C25 C24 C19 -176.6(8) . . . . ?
C41 C36 C37 C38 58.1(11) . . . . ?
C23 C36 C37 C38 -175.9(8) . . . . ?
C18 N2 C16 C15 173.0(7) . . . . ?
Mg1 N2 C16 C15 -5.2(11) . . . . ?
C18 N2 C16 C17 -9.1(11) . . . . ?
Mg1 N2 C16 C17 172.7(6) . . . . ?
C14 C15 C16 N2 -6.2(16) . . . . ?
C14 C15 C16 C17 175.8(10) . . . . ?
C5 C6 C10 C12 -65.7(12) . . . . ?
C1 C6 C10 C12 116.7(10) . . . . ?
C5 C6 C10 C11 56.0(13) . . . . ?
C1 C6 C10 C11 -121.6(10) . . . . ?
C19 C24 C29 C28 179.3(7) . . . . ?
C25 C24 C29 C28 -54.0(11) . . . . ?
C36 C37 C38 C39 -56.6(11) . . . . ?
C5 C6 C1 C2 2.7(13) . . . . ?
C10 C6 C1 C2 -179.6(9) . . . . ?
C5 C6 C1 N1 -178.9(8) . . . . ?
C10 C6 C1 N1 -1.2(12) . . . . ?
C14 N1 C1 C2 -91.2(10) . . . . ?
Mg1 N1 C1 C2 90.9(10) . . . . ?
C14 N1 C1 C6 90.5(10) . . . . ?
Mg1 N1 C1 C6 -87.5(8) . . . . ?
C23 C36 C41 C40 177.8(7) . . . . ?
C37 C36 C41 C40 -57.5(10) . . . . ?
C24 C25 C26 C27 -57.0(11) . . . . ?
C36 C41 C40 C39 56.4(11) . . . . ?
C33 C32 C31 C30 54.2(10) . . . . ?
C34 C35 C30 C31 55.3(10) . . . . ?
C34 C35 C30 C21 -177.0(7) . . . . ?
C32 C31 C30 C35 -54.8(10) . . . . ?
C32 C31 C30 C21 178.2(7) . . . . ?
C22 C21 C30 C35 -68.1(9) . . . . ?
C20 C21 C30 C35 105.0(8) . . . . ?
C22 C21 C30 C31 58.4(10) . . . . ?
C20 C21 C30 C31 -128.5(7) . . . . ?
C1 N1 C14 C15 -179.4(8) . . . . ?
Mg1 N1 C14 C15 -1.5(11) . . . . ?
C1 N1 C14 C13 -0.8(11) . . . . ?
Mg1 N1 C14 C13 177.1(6) . . . . ?
C16 C15 C14 N1 10.0(16) . . . . ?
C16 C15 C14 C13 -168.7(9) . . . . ?
C20 C21 C22 C23 1.6(11) . . . . ?
C30 C21 C22 C23 174.6(7) . . . . ?
C18 C23 C22 C21 -3.5(11) . . . . ?
C36 C23 C22 C21 -178.2(6) . . . . ?
C6 C1 C2 C3 -3.6(15) . . . . ?
N1 C1 C2 C3 178.1(9) . . . . ?
C6 C1 C2 C7 176.9(10) . . . . ?
N1 C1 C2 C7 -1.5(16) . . . . ?
C24 C29 C28 C27 55.3(12) . . . . ?
C31 C32 C33 C34 -53.5(12) . . . . ?
C32 C33 C34 C35 51.7(12) . . . . ?
C30 C35 C34 C33 -53.4(11) . . . . ?
C41 C40 C39 C38 -54.2(12) . . . . ?
C37 C38 C39 C40 54.2(12) . . . . ?
C29 C28 C27 C26 -55.7(12) . . . . ?
C25 C26 C27 C28 57.3(11) . . . . ?
C3 C4 C5 C6 -1.0(18) . . . . ?
C1 C6 C5 C4 -0.5(16) . . . . ?
C10 C6 C5 C4 -178.2(10) . . . . ?
C1 C2 C3 C4 2.1(15) . . . . ?
C7 C2 C3 C4 -178.3(10) . . . . ?
C5 C4 C3 C2 0.2(15) . . . . ?
C3 C2 C7 C9 132.1(13) . . . . ?
C1 C2 C7 C9 -48.3(19) . . . . ?
C3 C2 C7 C8 -90.9(15) . . . . ?
C1 C2 C7 C8 88.7(17) . . . . ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.041




# start Validation Reply Form

_vrf_TYPE047_cj1700              
;
PROBLEM: _exptl_absorpt_correction_T_min is not of type numb.
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_TYPE048_cj1700              
;
PROBLEM: _exptl_absorpt_correction_T_max is not of type numb.
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT058_cj1700              
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT059_cj1700              
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT245_cj1700              
;
PROBLEM: U(iso) H7 Smaller than U(eq) C9 by 0.161 Ang**2
RESPONSE: These atoms are not bonded together. This alert likely arises due to
their close proximity as a consequence of complex disorder which could not be 
adequately modelled using the dataset thus obtained. 
;
_vrf_PLAT351_cj1700              
;
PROBLEM: Long C-H (X0.96,N1.08A) C9 - H7 . 1.35 Ang.
RESPONSE: These atoms are not bonded together. This alert likely arises due to
their close proximity as a consequence of complex disorder which could not be 
adequately modelled using the dataset thus obtained. 
;
_vrf_PLAT770_cj1700              
;
PROBLEM: Suspect C-H Bond in CIF: C9 --H7 . 1.35 Ang.
RESPONSE: These atoms are not bonded together. This alert likely arises due to
their close proximity as a consequence of complex disorder which could not be 
adequately modelled using the dataset thus obtained. 
;
_vrf_PLAT020_cj1700              
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.211 Report
RESPONSE: This is due to the nature of the sample which has poor order in the 
solid-state and is weakly diffracting. We have made several attempts to obtain 
a cleaner crystalline specimen over the past four years but have been unsuccessful 
thus far. This dataset provides unambigious proof for the connectivity of atoms 
within the molecule.  
;
_vrf_PLAT026_cj1700              
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 32% Check
RESPONSE: This is due to the nature of the sample which has poor order in the 
solid-state and is weakly diffracting. We have made several attempts to obtain 
a cleaner crystalline specimen over the past four years but have been unsuccessful 
thus far. This dataset provides unambigious proof for the connectivity of atoms 
within the molecule.  
;
_vrf_PLAT230_cj1700              
;
PROBLEM: Hirshfeld Test Diff for N1 --C1 . 7.6 s.u.
RESPONSE: This arises due to a major component of disorder which could not be 
adequately modelled using the dataset thus obtained. 
;
_vrf_PLAT340_cj1700              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01384 Ang.
RESPONSE: This is due to the nature of the sample which has poor order in the 
solid-state and is weakly diffracting. We have made several attempts to obtain 
a cleaner crystalline specimen over the past four years but have been unsuccessful 
thus far. This dataset provides unambigious proof for the connectivity of atoms 
within the molecule.  
;
_vrf_PLAT084_cj1700              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.30 Report
RESPONSE: We acknowledge the high wR2 value (~0.30) and have tried our best
to provide an adequate model for the dataset obtained. Attempts at obtaining
a cleaner crystalline specimen were not possible in our hands.
;
_vrf_PLAT911_cj1700              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        384 Report
RESPONSE: A number of reflections that contributed poorly to the dataset were
omitted from the final refinement to achieve a more stable model.
;
_vrf_RINTA01_cj1700              
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This is due to the nature of the sample which has poor order in the 
solid-state and is weakly diffracting. We have made several attempts to obtain 
a cleaner crystalline specimen over the past four years but have been unsuccessful 
thus far. This dataset provides unambigious proof for the connectivity of atoms 
within the molecule.  
;
_vrf_STRVA01_cj1700              
;
PROBLEM: Flack test results are meaningless.
RESPONSE: This is due to the nature of the sample which has poor order in the 
solid-state and is weakly diffracting. We have made several attempts to obtain 
a cleaner crystalline specimen over the past four years but have been unsuccessful 
thus far. This dataset provides unambigious proof for the connectivity of atoms 
within the molecule.  
;
_vrf_PLAT412_cj1700              
;
PROBLEM: Short Intra XH3 .. XHn H7 ..H8C . 1.73 Ang.
RESPONSE: This alert likely arises due to their close proximity as a consequence 
of complex disorder which could not be adequately modelled using the dataset thus 
obtained. 
;

# end Validation Reply Form

####################################################################### 
# 
# 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_cj1699
_database_code_depnum_ccdc_archive 'CCDC 2378884'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H82 Mg N2 O'
_chemical_formula_weight         775.50

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

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

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

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

_cell_length_a                   9.7784(2)
_cell_length_b                   10.7675(2)
_cell_length_c                   24.1613(3)
_cell_angle_alpha                82.9490(10)
_cell_angle_beta                 86.0100(10)
_cell_angle_gamma                69.430(2)
_cell_volume                     2362.76(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    20951
_cell_measurement_theta_min      3.6430
_cell_measurement_theta_max      78.3260

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.592
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            48670
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.688
_diffrn_reflns_theta_max         80.421
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10091
_reflns_number_gt                8679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1319P)²+2.2833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_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         10091
_refine_ls_number_parameters     513
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2447
_refine_ls_wR_factor_gt          0.2355
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.119
_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 0.61067(9) 0.49417(8) 0.82142(3) 0.0333(2) Uani 1 1 d . . . . .
O1 O 0.7623(2) 0.57724(18) 0.84136(8) 0.0454(5) Uani 1 1 d . . . . .
N1 N 0.7059(2) 0.2992(2) 0.85568(8) 0.0360(5) Uani 1 1 d . . . . .
N2 N 0.67452(19) 0.45366(17) 0.74018(7) 0.0232(4) Uani 1 1 d . . . . .
C1 C 0.6593(3) 0.2533(3) 0.91001(11) 0.0420(6) Uani 1 1 d . . . . .
C2 C 0.5357(3) 0.2127(2) 0.91352(11) 0.0385(6) Uani 1 1 d . . . . .
C3 C 0.4913(4) 0.1670(3) 0.96585(12) 0.0471(7) Uani 1 1 d . . . . .
H3 H 0.409420 0.138247 0.968724 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5637(4) 0.1628(3) 1.01352(12) 0.0539(8) Uani 1 1 d . . . . .
H4 H 0.534005 0.128171 1.048519 0.065 Uiso 1 1 calc R U . . .
C5 C 0.6777(5) 0.2085(4) 1.01018(12) 0.0626(9) Uani 1 1 d . . . . .
H5 H 0.724004 0.209482 1.043321 0.075 Uiso 1 1 calc R U . . .
C6 C 0.7279(5) 0.2541(4) 0.95856(13) 0.0629(9) Uani 1 1 d . . . . .
C7 C 0.4540(3) 0.2144(3) 0.86228(11) 0.0397(6) Uani 1 1 d . . . . .
H7 H 0.470083 0.282931 0.833277 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5168(4) 0.0792(3) 0.83891(15) 0.0615(9) Uani 1 1 d . . . . .
H8A H 0.622921 0.054634 0.833690 0.092 Uiso 1 1 calc R U . . .
H8B H 0.473027 0.084990 0.802975 0.092 Uiso 1 1 calc R U . . .
H8C H 0.494549 0.011328 0.865104 0.092 Uiso 1 1 calc R U . . .
C9 C 0.2903(4) 0.2527(5) 0.87384(17) 0.0730(11) Uani 1 1 d . . . . .
H9A H 0.271166 0.185050 0.901073 0.109 Uiso 1 1 calc R U . . .
H9B H 0.241374 0.258509 0.839092 0.109 Uiso 1 1 calc R U . . .
H9C H 0.252975 0.339426 0.888821 0.109 Uiso 1 1 calc R U . . .
C10 C 0.8513(6) 0.3097(6) 0.95920(16) 0.0896(13) Uani 1 1 d . U . . .
H10 H 0.873756 0.339090 0.919802 0.107 Uiso 1 1 calc R U . . .
C11 C 0.9913(6) 0.2043(8) 0.9832(2) 0.1170(19) Uani 1 1 d . U . . .
H11A H 0.973033 0.176430 1.022372 0.176 Uiso 1 1 calc R U . . .
H11B H 1.069401 0.242216 0.980806 0.176 Uiso 1 1 calc R U . . .
H11C H 1.020893 0.126842 0.961881 0.176 Uiso 1 1 calc R U . . .
C12 C 0.8002(8) 0.4331(6) 0.9919(2) 0.1092(17) Uani 1 1 d . U . . .
H12A H 0.710245 0.498165 0.976066 0.164 Uiso 1 1 calc R U . . .
H12B H 0.876350 0.473416 0.989426 0.164 Uiso 1 1 calc R U . . .
H12C H 0.781686 0.406080 1.031149 0.164 Uiso 1 1 calc R U . . .
C13 C 0.8980(4) 0.0755(3) 0.85597(13) 0.0523(7) Uani 1 1 d . . . . .
H13A H 0.982656 0.078838 0.874354 0.078 Uiso 1 1 calc R U . . .
H13B H 0.931317 0.012759 0.827609 0.078 Uiso 1 1 calc R U . . .
H13C H 0.834770 0.046024 0.883721 0.078 Uiso 1 1 calc R U . . .
C14 C 0.8124(3) 0.2142(2) 0.82824(10) 0.0358(5) Uani 1 1 d . . . . .
C15 C 0.8557(3) 0.2404(2) 0.77239(10) 0.0314(5) Uani 1 1 d . . . . .
C16 C 0.7870(2) 0.3443(2) 0.73090(9) 0.0251(4) Uani 1 1 d . . . . .
C17 C 0.8483(2) 0.3229(2) 0.67228(10) 0.0311(5) Uani 1 1 d . . . . .
H17A H 0.774284 0.313569 0.649348 0.047 Uiso 1 1 calc R U . . .
H17B H 0.934927 0.241677 0.673207 0.047 Uiso 1 1 calc R U . . .
H17C H 0.875258 0.399480 0.656253 0.047 Uiso 1 1 calc R U . . .
C18 C 0.5979(2) 0.5400(2) 0.69316(8) 0.0226(4) Uani 1 1 d . . . . .
C19 C 0.6253(2) 0.6581(2) 0.67306(9) 0.0234(4) Uani 1 1 d . . . . .
C20 C 0.5393(2) 0.7449(2) 0.63093(9) 0.0255(4) Uani 1 1 d . . . . .
H20 H 0.559661 0.823227 0.617124 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4249(2) 0.7210(2) 0.60841(9) 0.0248(4) Uani 1 1 d . . . . .
C22 C 0.4018(2) 0.6033(2) 0.62822(9) 0.0255(4) Uani 1 1 d . . . . .
H22 H 0.325391 0.584214 0.612921 0.031 Uiso 1 1 calc R U . . .
C23 C 0.4854(2) 0.5118(2) 0.66950(9) 0.0239(4) Uani 1 1 d . . . . .
C24 C 0.7448(2) 0.6980(2) 0.69511(9) 0.0251(4) Uani 1 1 d . . . . .
H24 H 0.791748 0.631025 0.726878 0.030 Uiso 1 1 calc R U . . .
C25 C 0.8626(3) 0.6983(2) 0.64967(11) 0.0335(5) Uani 1 1 d . . . . .
H25A H 0.913691 0.605839 0.640421 0.040 Uiso 1 1 calc R U . . .
H25B H 0.814737 0.752218 0.615574 0.040 Uiso 1 1 calc R U . . .
C26 C 0.9754(3) 0.7542(3) 0.66694(13) 0.0429(6) Uani 1 1 d . . . . .
H26A H 1.032032 0.694431 0.698196 0.051 Uiso 1 1 calc R U . . .
H26B H 1.044286 0.757174 0.635210 0.051 Uiso 1 1 calc R U . . .
C27 C 0.9025(3) 0.8930(3) 0.68471(12) 0.0397(6) Uani 1 1 d . . . . .
H27A H 0.977420 0.925898 0.696539 0.048 Uiso 1 1 calc R U . . .
H27B H 0.851103 0.954561 0.652807 0.048 Uiso 1 1 calc R U . . .
C28 C 0.7944(3) 0.8909(3) 0.73244(11) 0.0383(5) Uani 1 1 d . . . . .
H28A H 0.745252 0.982516 0.742904 0.046 Uiso 1 1 calc R U . . .
H28B H 0.847434 0.834875 0.765239 0.046 Uiso 1 1 calc R U . . .
C29 C 0.6796(3) 0.8358(2) 0.71673(11) 0.0339(5) Uani 1 1 d . . . . .
H29A H 0.617586 0.899421 0.687619 0.041 Uiso 1 1 calc R U . . .
H29B H 0.615925 0.829673 0.749890 0.041 Uiso 1 1 calc R U . . .
C30 C 0.3233(2) 0.8217(2) 0.56665(9) 0.0258(4) Uani 1 1 d . . . . .
H30 H 0.255042 0.780031 0.554670 0.031 Uiso 1 1 calc R U . . .
C31 C 0.2304(2) 0.9471(2) 0.59404(9) 0.0289(5) Uani 1 1 d . . . . .
H31A H 0.177682 0.921025 0.627312 0.035 Uiso 1 1 calc R U . . .
H31B H 0.295471 0.990214 0.606590 0.035 Uiso 1 1 calc R U . . .
C32 C 0.1204(3) 1.0467(2) 0.55406(10) 0.0338(5) Uani 1 1 d . . . . .
H32A H 0.066382 1.127714 0.572597 0.041 Uiso 1 1 calc R U . . .
H32B H 0.048817 1.007020 0.544589 0.041 Uiso 1 1 calc R U . . .
C33 C 0.1954(3) 1.0852(3) 0.50070(11) 0.0379(5) Uani 1 1 d . . . . .
H33A H 0.256148 1.136450 0.509468 0.045 Uiso 1 1 calc R U . . .
H33B H 0.120444 1.143053 0.474239 0.045 Uiso 1 1 calc R U . . .
C34 C 0.2915(3) 0.9617(3) 0.47344(10) 0.0356(5) Uani 1 1 d . . . . .
H34A H 0.345087 0.989379 0.440799 0.043 Uiso 1 1 calc R U . . .
H34B H 0.228731 0.917575 0.459907 0.043 Uiso 1 1 calc R U . . .
C35 C 0.4015(2) 0.8619(2) 0.51406(10) 0.0310(5) Uani 1 1 d . . . . .
H35A H 0.457761 0.781488 0.495492 0.037 Uiso 1 1 calc R U . . .
H35B H 0.471107 0.902512 0.524611 0.037 Uiso 1 1 calc R U . . .
C36 C 0.4482(2) 0.3860(2) 0.68645(9) 0.0267(4) Uani 1 1 d . . . . .
H36 H 0.514042 0.331077 0.716979 0.032 Uiso 1 1 calc R U . . .
C37 C 0.4738(3) 0.3035(2) 0.63636(11) 0.0326(5) Uani 1 1 d . . . . .
H37A H 0.423100 0.362319 0.603732 0.039 Uiso 1 1 calc R U . . .
H37B H 0.579683 0.269611 0.626761 0.039 Uiso 1 1 calc R U . . .
C38 C 0.4198(3) 0.1862(2) 0.64776(13) 0.0402(6) Uani 1 1 d . . . . .
H38A H 0.478079 0.121586 0.677495 0.048 Uiso 1 1 calc R U . . .
H38B H 0.433572 0.140331 0.613620 0.048 Uiso 1 1 calc R U . . .
C39 C 0.2590(3) 0.2325(3) 0.66571(12) 0.0386(6) Uani 1 1 d . . . . .
H39A H 0.226090 0.154803 0.673017 0.046 Uiso 1 1 calc R U . . .
H39B H 0.199893 0.294311 0.635466 0.046 Uiso 1 1 calc R U . . .
C40 C 0.2372(3) 0.3029(2) 0.71830(11) 0.0345(5) Uani 1 1 d . . . . .
H40A H 0.292638 0.239519 0.748955 0.041 Uiso 1 1 calc R U . . .
H40B H 0.132372 0.333497 0.729691 0.041 Uiso 1 1 calc R U . . .
C41 C 0.2888(3) 0.4222(2) 0.70833(10) 0.0310(5) Uani 1 1 d . . . . .
H41A H 0.278892 0.462425 0.743757 0.037 Uiso 1 1 calc R U . . .
H41B H 0.224507 0.490069 0.681051 0.037 Uiso 1 1 calc R U . . .
C42 C 0.9193(3) 0.5260(3) 0.83308(14) 0.0507(7) Uani 1 1 d . . . . .
H42A H 0.947864 0.553193 0.794661 0.061 Uiso 1 1 calc R U . . .
H42B H 0.957566 0.427463 0.839854 0.061 Uiso 1 1 calc R U . . .
C43 C 0.9751(6) 0.5866(7) 0.8748(3) 0.1056(17) Uani 1 1 d . U . . .
H43A H 1.003507 0.523426 0.908906 0.127 Uiso 1 1 calc R U . . .
H43B H 1.062243 0.606673 0.859194 0.127 Uiso 1 1 calc R U . . .
C44 C 0.8633(6) 0.7054(4) 0.88799(18) 0.0763(11) Uani 1 1 d . U . . .
H44A H 0.879528 0.784221 0.867068 0.092 Uiso 1 1 calc R U . . .
H44B H 0.860645 0.713903 0.928419 0.092 Uiso 1 1 calc R U . . .
C45 C 0.7221(5) 0.6942(3) 0.87125(15) 0.0644(10) Uani 1 1 d . . . . .
H45A H 0.660735 0.684446 0.904710 0.077 Uiso 1 1 calc R U . . .
H45B H 0.666382 0.774880 0.847051 0.077 Uiso 1 1 calc R U . . .
C46 C 0.4008(4) 0.6012(4) 0.85344(17) 0.0735(11) Uani 1 1 d . . . . .
H46A H 0.335194 0.554254 0.844974 0.088 Uiso 1 1 calc R U . . .
H46B H 0.407755 0.590537 0.894550 0.088 Uiso 1 1 calc R U . . .
C47 C 0.3235(5) 0.7458(5) 0.83674(19) 0.0876(14) Uani 1 1 d . U . . .
H47A H 0.382393 0.796314 0.848035 0.105 Uiso 1 1 calc R U . . .
H47B H 0.228922 0.774390 0.857727 0.105 Uiso 1 1 calc R U . . .
C48 C 0.2948(4) 0.7827(4) 0.77607(16) 0.0650(9) Uani 1 1 d . . . . .
H48A H 0.217346 0.750143 0.766582 0.078 Uiso 1 1 calc R U . . .
H48B H 0.384537 0.736343 0.754631 0.078 Uiso 1 1 calc R U . . .
C49 C 0.2489(4) 0.9293(4) 0.75793(17) 0.0657(9) Uani 1 1 d . . . . .
H49A H 0.210316 0.947475 0.720285 0.098 Uiso 1 1 calc R U . . .
H49B H 0.333435 0.958277 0.757809 0.098 Uiso 1 1 calc R U . . .
H49C H 0.173048 0.978105 0.783834 0.098 Uiso 1 1 calc R U . . .
C50 C 0.2936(3) 0.5649(4) 0.47838(13) 0.0514(7) Uani 1 1 d . . . . .
H50A H 0.333644 0.500751 0.450812 0.077 Uiso 1 1 calc R U . . .
H50B H 0.372143 0.563013 0.501916 0.077 Uiso 1 1 calc R U . . .
H50C H 0.250135 0.654659 0.459102 0.077 Uiso 1 1 calc R U . . .
C51 C 0.1785(4) 0.5284(4) 0.51415(14) 0.0577(8) Uani 1 1 d . . . . .
H51A H 0.225502 0.441031 0.535861 0.069 Uiso 1 1 calc R U . . .
H51B H 0.137041 0.595376 0.541059 0.069 Uiso 1 1 calc R U . . .
C52 C 0.0569(3) 0.5203(3) 0.48277(12) 0.0483(7) Uani 1 1 d . . . . .
H52A H 0.099101 0.455855 0.454907 0.058 Uiso 1 1 calc R U . . .
H52B H 0.008228 0.608654 0.462047 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
Mg1 N1 2.065(2) . ?
Mg1 N2 2.0693(19) . ?
Mg1 O1 2.090(2) . ?
Mg1 C46 2.115(3) . ?
O1 C42 1.445(4) . ?
O1 C45 1.449(3) . ?
N1 C14 1.321(3) . ?
N1 C1 1.446(3) . ?
N2 C16 1.329(3) . ?
N2 C18 1.444(3) . ?
C1 C6 1.394(4) . ?
C1 C2 1.417(4) . ?
C2 C3 1.396(4) . ?
C2 C7 1.514(4) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.526(5) . ?
C7 C9 1.521(4) . ?
C7 C8 1.530(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.535(8) . ?
C10 C12 1.541(8) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.528(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.411(3) . ?
C15 C16 1.414(3) . ?
C16 C17 1.511(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.412(3) . ?
C18 C19 1.412(3) . ?
C19 C20 1.397(3) . ?
C19 C24 1.526(3) . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 C30 1.515(3) . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C36 1.524(3) . ?
C24 C25 1.535(3) . ?
C24 C29 1.537(3) . ?
C24 H24 1.0000 . ?
C25 C26 1.532(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.514(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.513(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.529(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.533(3) . ?
C30 C31 1.537(3) . ?
C30 H30 1.0000 . ?
C31 C32 1.523(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.524(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.529(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.533(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C41 1.540(3) . ?
C36 C37 1.544(3) . ?
C36 H36 1.0000 . ?
C37 C38 1.521(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.522(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.523(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.525(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.492(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.415(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.513(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.490(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.491(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.498(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.504(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.486(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C52 1.499(6) 2_566 ?
C52 H52A 0.9900 . ?
C52 H52B 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 N2 94.84(8) . . ?
N1 Mg1 O1 100.89(9) . . ?
N2 Mg1 O1 101.52(8) . . ?
N1 Mg1 C46 116.50(14) . . ?
N2 Mg1 C46 128.77(13) . . ?
O1 Mg1 C46 110.12(16) . . ?
C42 O1 C45 109.1(3) . . ?
C42 O1 Mg1 127.95(17) . . ?
C45 O1 Mg1 122.8(2) . . ?
C14 N1 C1 118.7(2) . . ?
C14 N1 Mg1 120.13(16) . . ?
C1 N1 Mg1 121.15(18) . . ?
C16 N2 C18 119.04(17) . . ?
C16 N2 Mg1 119.38(14) . . ?
C18 N2 Mg1 121.57(13) . . ?
C6 C1 C2 119.8(2) . . ?
C6 C1 N1 121.9(3) . . ?
C2 C1 N1 118.2(2) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 119.7(3) . . ?
C1 C2 C7 121.9(2) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 C10 123.2(3) . . ?
C5 C6 C10 117.4(3) . . ?
C2 C7 C9 112.3(2) . . ?
C2 C7 C8 110.0(2) . . ?
C9 C7 C8 111.1(3) . . ?
C2 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 112.0(4) . . ?
C6 C10 C12 109.6(4) . . ?
C11 C10 C12 111.2(4) . . ?
C6 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 124.5(2) . . ?
N1 C14 C13 120.8(2) . . ?
C15 C14 C13 114.6(2) . . ?
C14 C15 C16 130.6(2) . . ?
N2 C16 C15 124.8(2) . . ?
N2 C16 C17 120.00(19) . . ?
C15 C16 C17 115.14(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 119.03(18) . . ?
C23 C18 N2 119.57(17) . . ?
C19 C18 N2 121.21(18) . . ?
C20 C19 C18 119.26(18) . . ?
C20 C19 C24 117.19(17) . . ?
C18 C19 C24 123.55(18) . . ?
C21 C20 C19 122.51(19) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C22 C21 C20 117.06(19) . . ?
C22 C21 C30 120.71(18) . . ?
C20 C21 C30 122.12(18) . . ?
C21 C22 C23 123.07(19) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C22 C23 C18 119.01(18) . . ?
C22 C23 C36 117.05(18) . . ?
C18 C23 C36 123.94(18) . . ?
C19 C24 C25 110.83(18) . . ?
C19 C24 C29 110.63(17) . . ?
C25 C24 C29 110.15(18) . . ?
C19 C24 H24 108.4 . . ?
C25 C24 H24 108.4 . . ?
C29 C24 H24 108.4 . . ?
C26 C25 C24 113.2(2) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 111.3(2) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 110.1(2) . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 C29 111.5(2) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C24 113.70(19) . . ?
C28 C29 H29A 108.8 . . ?
C24 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C24 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C21 C30 C35 113.98(18) . . ?
C21 C30 C31 110.66(18) . . ?
C35 C30 C31 109.48(17) . . ?
C21 C30 H30 107.5 . . ?
C35 C30 H30 107.5 . . ?
C31 C30 H30 107.5 . . ?
C32 C31 C30 111.86(19) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 111.43(19) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 111.1(2) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 112.0(2) . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C30 C35 C34 110.90(18) . . ?
C30 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?
C23 C36 C41 110.50(17) . . ?
C23 C36 C37 110.04(18) . . ?
C41 C36 C37 110.44(18) . . ?
C23 C36 H36 108.6 . . ?
C41 C36 H36 108.6 . . ?
C37 C36 H36 108.6 . . ?
C38 C37 C36 113.0(2) . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 C39 111.0(2) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 109.7(2) . . ?
C38 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C39 C40 C41 110.8(2) . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 C36 113.40(19) . . ?
C40 C41 H41A 108.9 . . ?
C36 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C36 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
O1 C42 C43 104.5(3) . . ?
O1 C42 H42A 110.9 . . ?
C43 C42 H42A 110.9 . . ?
O1 C42 H42B 110.9 . . ?
C43 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C44 C43 C42 108.6(4) . . ?
C44 C43 H43A 110.0 . . ?
C42 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
C42 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
C43 C44 C45 105.9(3) . . ?
C43 C44 H44A 110.6 . . ?
C45 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
C45 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
O1 C45 C44 106.6(3) . . ?
O1 C45 H45A 110.4 . . ?
C44 C45 H45A 110.4 . . ?
O1 C45 H45B 110.4 . . ?
C44 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C47 C46 Mg1 122.9(3) . . ?
C47 C46 H46A 106.6 . . ?
Mg1 C46 H46A 106.6 . . ?
C47 C46 H46B 106.6 . . ?
Mg1 C46 H46B 106.6 . . ?
H46A C46 H46B 106.6 . . ?
C46 C47 C48 115.3(4) . . ?
C46 C47 H47A 108.5 . . ?
C48 C47 H47A 108.5 . . ?
C46 C47 H47B 108.5 . . ?
C48 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 C49 114.5(4) . . ?
C47 C48 H48A 108.6 . . ?
C49 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
C49 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C50 114.6(3) . . ?
C52 C51 H51A 108.6 . . ?
C50 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
C50 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
C51 C52 C52 115.8(3) . 2_566 ?
C51 C52 H52A 108.3 . . ?
C52 C52 H52A 108.3 2_566 . ?
C51 C52 H52B 108.3 . . ?
C52 C52 H52B 108.3 2_566 . ?
H52A C52 H52B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N1 C1 C6 86.2(4) . . . . ?
Mg1 N1 C1 C6 -93.1(3) . . . . ?
C14 N1 C1 C2 -96.9(3) . . . . ?
Mg1 N1 C1 C2 83.9(3) . . . . ?
C6 C1 C2 C3 -3.6(4) . . . . ?
N1 C1 C2 C3 179.4(2) . . . . ?
C6 C1 C2 C7 177.9(3) . . . . ?
N1 C1 C2 C7 0.9(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C7 C2 C3 C4 179.4(3) . . . . ?
C2 C3 C4 C5 2.4(5) . . . . ?
C3 C4 C5 C6 -3.1(6) . . . . ?
C2 C1 C6 C5 3.0(6) . . . . ?
N1 C1 C6 C5 179.9(3) . . . . ?
C2 C1 C6 C10 -173.5(4) . . . . ?
N1 C1 C6 C10 3.4(6) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C4 C5 C6 C10 177.1(4) . . . . ?
C3 C2 C7 C9 37.4(4) . . . . ?
C1 C2 C7 C9 -144.2(3) . . . . ?
C3 C2 C7 C8 -86.9(3) . . . . ?
C1 C2 C7 C8 91.5(3) . . . . ?
C1 C6 C10 C11 -121.4(5) . . . . ?
C5 C6 C10 C11 62.1(6) . . . . ?
C1 C6 C10 C12 114.7(5) . . . . ?
C5 C6 C10 C12 -61.8(6) . . . . ?
C1 N1 C14 C15 171.5(2) . . . . ?
Mg1 N1 C14 C15 -9.3(3) . . . . ?
C1 N1 C14 C13 -7.6(4) . . . . ?
Mg1 N1 C14 C13 171.7(2) . . . . ?
N1 C14 C15 C16 -12.3(4) . . . . ?
C13 C14 C15 C16 166.8(3) . . . . ?
C18 N2 C16 C15 -168.8(2) . . . . ?
Mg1 N2 C16 C15 10.0(3) . . . . ?
C18 N2 C16 C17 9.7(3) . . . . ?
Mg1 N2 C16 C17 -171.53(15) . . . . ?
C14 C15 C16 N2 11.8(4) . . . . ?
C14 C15 C16 C17 -166.8(2) . . . . ?
C16 N2 C18 C23 84.9(2) . . . . ?
Mg1 N2 C18 C23 -93.8(2) . . . . ?
C16 N2 C18 C19 -100.1(2) . . . . ?
Mg1 N2 C18 C19 81.2(2) . . . . ?
C23 C18 C19 C20 0.9(3) . . . . ?
N2 C18 C19 C20 -174.08(19) . . . . ?
C23 C18 C19 C24 -179.41(19) . . . . ?
N2 C18 C19 C24 5.6(3) . . . . ?
C18 C19 C20 C21 1.2(3) . . . . ?
C24 C19 C20 C21 -178.5(2) . . . . ?
C19 C20 C21 C22 -2.2(3) . . . . ?
C19 C20 C21 C30 174.1(2) . . . . ?
C20 C21 C22 C23 1.1(3) . . . . ?
C30 C21 C22 C23 -175.3(2) . . . . ?
C21 C22 C23 C18 0.9(3) . . . . ?
C21 C22 C23 C36 -179.2(2) . . . . ?
C19 C18 C23 C22 -2.0(3) . . . . ?
N2 C18 C23 C22 173.14(19) . . . . ?
C19 C18 C23 C36 178.19(19) . . . . ?
N2 C18 C23 C36 -6.7(3) . . . . ?
C20 C19 C24 C25 -65.7(3) . . . . ?
C18 C19 C24 C25 114.7(2) . . . . ?
C20 C19 C24 C29 56.8(3) . . . . ?
C18 C19 C24 C29 -122.9(2) . . . . ?
C19 C24 C25 C26 172.8(2) . . . . ?
C29 C24 C25 C26 50.0(3) . . . . ?
C24 C25 C26 C27 -55.5(3) . . . . ?
C25 C26 C27 C28 57.9(3) . . . . ?
C26 C27 C28 C29 -57.2(3) . . . . ?
C27 C28 C29 C24 54.3(3) . . . . ?
C19 C24 C29 C28 -172.42(19) . . . . ?
C25 C24 C29 C28 -49.5(3) . . . . ?
C22 C21 C30 C35 -126.6(2) . . . . ?
C20 C21 C30 C35 57.2(3) . . . . ?
C22 C21 C30 C31 109.5(2) . . . . ?
C20 C21 C30 C31 -66.7(3) . . . . ?
C21 C30 C31 C32 -176.41(17) . . . . ?
C35 C30 C31 C32 57.1(2) . . . . ?
C30 C31 C32 C33 -56.2(3) . . . . ?
C31 C32 C33 C34 53.8(3) . . . . ?
C32 C33 C34 C35 -54.1(3) . . . . ?
C21 C30 C35 C34 178.89(19) . . . . ?
C31 C30 C35 C34 -56.6(2) . . . . ?
C33 C34 C35 C30 56.1(3) . . . . ?
C22 C23 C36 C41 -59.2(3) . . . . ?
C18 C23 C36 C41 120.6(2) . . . . ?
C22 C23 C36 C37 63.0(2) . . . . ?
C18 C23 C36 C37 -117.2(2) . . . . ?
C23 C36 C37 C38 -172.2(2) . . . . ?
C41 C36 C37 C38 -50.0(3) . . . . ?
C36 C37 C38 C39 55.7(3) . . . . ?
C37 C38 C39 C40 -59.2(3) . . . . ?
C38 C39 C40 C41 58.7(3) . . . . ?
C39 C40 C41 C36 -55.2(3) . . . . ?
C23 C36 C41 C40 171.81(19) . . . . ?
C37 C36 C41 C40 49.8(3) . . . . ?
C45 O1 C42 C43 18.5(4) . . . . ?
Mg1 O1 C42 C43 -156.4(3) . . . . ?
O1 C42 C43 C44 -24.2(5) . . . . ?
C42 C43 C44 C45 20.1(6) . . . . ?
C42 O1 C45 C44 -6.8(4) . . . . ?
Mg1 O1 C45 C44 168.4(2) . . . . ?
C43 C44 C45 O1 -8.4(5) . . . . ?
Mg1 C46 C47 C48 59.7(6) . . . . ?
C46 C47 C48 C49 -166.7(4) . . . . ?
C50 C51 C52 C52 178.0(4) . . . 2_566 ?

_refine_diff_density_max         0.857
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_cj1702
_database_code_depnum_ccdc_archive 'CCDC 2378883'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H85 N3 O Si2 Sr'
_chemical_formula_weight         900.01

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'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.680(3)
_cell_length_b                   18.660(4)
_cell_length_c                   22.470(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.56(3)
_cell_angle_gamma                90
_cell_volume                     5281.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10105
_cell_measurement_theta_min      1.422
_cell_measurement_theta_max      26.020

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   'Value not reported by XDS'
_exptl_transmission_factor_max   'Value not reported by XDS'
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    1.102
_shelx_estimated_absorpt_T_min   'Value not reported by XDS'
_shelx_estimated_absorpt_T_max   'Value not reported by XDS'
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  MX2
_diffrn_measurement_method       'Dectris Eiger 16M'
_diffrn_detector_area_resol_mean 13.3
_diffrn_reflns_number            83908
_diffrn_reflns_av_unetI/netI     0.2244
_diffrn_reflns_av_R_equivalents  0.4503
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.422
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             10105
_reflns_number_gt                7238
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)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         10105
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_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 0.27850(2) 0.63804(2) 0.70231(2) 0.02468(6) Uani 1 1 d . . . . .
Si1 Si 0.55167(4) 0.59750(3) 0.69182(2) 0.03108(12) Uani 1 1 d . . . . .
O1 O 0.20492(11) 0.74585(8) 0.75117(6) 0.0355(3) Uani 1 1 d . . . . .
N1 N 0.10682(11) 0.57239(8) 0.70942(6) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.12286(13) 0.52166(10) 0.75688(7) 0.0247(3) Uani 1 1 d . . . . .
Si2 Si 0.48786(4) 0.60841(3) 0.81667(2) 0.02734(11) Uani 1 1 d . . . . .
N2 N 0.17415(11) 0.65991(9) 0.60074(6) 0.0255(3) Uani 1 1 d . . . . .
C2 C 0.08611(13) 0.53248(10) 0.81324(7) 0.0256(3) Uani 1 1 d . . . . .
N3 N 0.46225(12) 0.60765(9) 0.74113(7) 0.0298(3) Uani 1 1 d . . . . .
C3 C 0.11928(14) 0.48490(11) 0.85973(7) 0.0288(4) Uani 1 1 d . . . . .
H3 H 0.093892 0.491953 0.897474 0.035 Uiso 1 1 calc R U . . .
C4 C 0.18743(14) 0.42791(11) 0.85346(8) 0.0299(4) Uani 1 1 d . . . . .
C5 C 0.22144(14) 0.41713(11) 0.79718(7) 0.0284(4) Uani 1 1 d . . . . .
H5 H 0.266929 0.377873 0.791505 0.034 Uiso 1 1 calc R U . . .
C6 C 0.19030(14) 0.46254(10) 0.74913(7) 0.0262(3) Uani 1 1 d . . . . .
C7 C 0.01662(14) 0.59483(10) 0.82726(7) 0.0275(3) Uani 1 1 d . . . . .
H7 H -0.005424 0.620808 0.788930 0.033 Uiso 1 1 calc R U . . .
C8 C -0.08555(14) 0.56961(11) 0.85304(8) 0.0325(4) Uani 1 1 d . . . . .
H8A H -0.128962 0.540631 0.822500 0.039 Uiso 1 1 calc R U . . .
H8B H -0.065673 0.538687 0.888337 0.039 Uiso 1 1 calc R U . . .
C9 C -0.15182(16) 0.63276(13) 0.87148(10) 0.0399(5) Uani 1 1 d . . . . .
H9A H -0.178527 0.660715 0.835441 0.048 Uiso 1 1 calc R U . . .
H9B H -0.213891 0.614283 0.889735 0.048 Uiso 1 1 calc R U . . .
C10 C -0.08738(17) 0.68127(13) 0.91576(9) 0.0403(5) Uani 1 1 d . . . . .
H10A H -0.064497 0.654308 0.952943 0.048 Uiso 1 1 calc R U . . .
H10B H -0.131851 0.721995 0.926159 0.048 Uiso 1 1 calc R U . . .
C11 C 0.00980(16) 0.70954(12) 0.88915(9) 0.0372(4) Uani 1 1 d . . . . .
H11A H 0.052466 0.739715 0.919121 0.045 Uiso 1 1 calc R U . . .
H11B H -0.013266 0.739746 0.853829 0.045 Uiso 1 1 calc R U . . .
C12 C 0.07823(15) 0.64760(11) 0.87038(8) 0.0312(4) Uani 1 1 d . . . . .
H12A H 0.138089 0.667532 0.850981 0.037 Uiso 1 1 calc R U . . .
H12B H 0.108423 0.621347 0.906671 0.037 Uiso 1 1 calc R U . . .
C13 C 0.22927(16) 0.38215(11) 0.90698(8) 0.0320(4) Uani 1 1 d . . . . .
H13 H 0.184770 0.392476 0.939955 0.038 Uiso 1 1 calc R U . . .
C14 C 0.34371(18) 0.40397(13) 0.92903(9) 0.0423(5) Uani 1 1 d . . . . .
H14A H 0.345290 0.455263 0.940369 0.051 Uiso 1 1 calc R U . . .
H14B H 0.388542 0.397802 0.896103 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3894(2) 0.35901(15) 0.98306(10) 0.0455(5) Uani 1 1 d . . . . .
H15A H 0.464611 0.372316 0.994453 0.055 Uiso 1 1 calc R U . . .
H15B H 0.349706 0.369283 1.017542 0.055 Uiso 1 1 calc R U . . .
C16 C 0.38213(16) 0.27915(14) 0.96845(9) 0.0413(5) Uani 1 1 d . . . . .
H16A H 0.427195 0.268124 0.936444 0.050 Uiso 1 1 calc R U . . .
H16B H 0.409022 0.251137 1.004430 0.050 Uiso 1 1 calc R U . . .
C17 C 0.26894(16) 0.25767(12) 0.94817(8) 0.0370(4) Uani 1 1 d . . . . .
H17A H 0.225338 0.264314 0.981606 0.044 Uiso 1 1 calc R U . . .
H17B H 0.266707 0.206291 0.937129 0.044 Uiso 1 1 calc R U . . .
C18 C 0.22206(17) 0.30246(12) 0.89421(8) 0.0358(4) Uani 1 1 d . . . . .
H18A H 0.260625 0.291428 0.859418 0.043 Uiso 1 1 calc R U . . .
H18B H 0.146709 0.289070 0.883596 0.043 Uiso 1 1 calc R U . . .
C19 C 0.22374(13) 0.44567(10) 0.68738(7) 0.0261(3) Uani 1 1 d . . . . .
H19 H 0.224895 0.491972 0.665056 0.031 Uiso 1 1 calc R U . . .
C20 C 0.33395(15) 0.41222(12) 0.68895(8) 0.0315(4) Uani 1 1 d . . . . .
H20A H 0.335636 0.366136 0.710874 0.038 Uiso 1 1 calc R U . . .
H20B H 0.387257 0.444514 0.710513 0.038 Uiso 1 1 calc R U . . .
C21 C 0.36199(16) 0.39934(13) 0.62531(8) 0.0365(4) Uani 1 1 d . . . . .
H21A H 0.366139 0.445915 0.604610 0.044 Uiso 1 1 calc R U . . .
H21B H 0.432522 0.376142 0.627294 0.044 Uiso 1 1 calc R U . . .
C22 C 0.27969(18) 0.35202(12) 0.58960(8) 0.0369(4) Uani 1 1 d . . . . .
H22A H 0.281619 0.303486 0.607484 0.044 Uiso 1 1 calc R U . . .
H22B H 0.297168 0.347588 0.547930 0.044 Uiso 1 1 calc R U . . .
C23 C 0.16830(16) 0.38338(11) 0.58918(8) 0.0336(4) Uani 1 1 d . . . . .
H23A H 0.163683 0.428783 0.566242 0.040 Uiso 1 1 calc R U . . .
H23B H 0.115851 0.349562 0.568828 0.040 Uiso 1 1 calc R U . . .
C24 C 0.14109(16) 0.39762(11) 0.65255(8) 0.0324(4) Uani 1 1 d . . . . .
H24A H 0.070561 0.420828 0.650460 0.039 Uiso 1 1 calc R U . . .
H24B H 0.137210 0.351490 0.673959 0.039 Uiso 1 1 calc R U . . .
C25 C -0.08274(14) 0.54021(11) 0.68964(8) 0.0302(4) Uani 1 1 d . . . . .
H25A H -0.061697 0.499445 0.715826 0.045 Uiso 1 1 calc R U . . .
H25B H -0.120103 0.522718 0.651841 0.045 Uiso 1 1 calc R U . . .
H25C H -0.129791 0.571804 0.709366 0.045 Uiso 1 1 calc R U . . .
C26 C 0.01507(13) 0.58138(10) 0.67710(7) 0.0247(3) Uani 1 1 d . . . . .
C27 C -0.00193(14) 0.62951(10) 0.62761(7) 0.0262(4) Uani 1 1 d . . . . .
H27 H -0.074520 0.640481 0.615987 0.031 Uiso 1 1 calc R U . . .
C28 C 0.06817(14) 0.66366(10) 0.59290(7) 0.0258(4) Uani 1 1 d . . . . .
C29 C 0.01499(15) 0.70897(12) 0.54221(8) 0.0338(4) Uani 1 1 d . . . . .
H29A H 0.025443 0.759820 0.552086 0.051 Uiso 1 1 calc R U . . .
H29B H -0.061158 0.698258 0.536425 0.051 Uiso 1 1 calc R U . . .
H29C H 0.046244 0.698173 0.505305 0.051 Uiso 1 1 calc R U . . .
C30 C 0.23069(14) 0.68778(11) 0.55358(7) 0.0279(4) Uani 1 1 d . . . . .
C31 C 0.25651(15) 0.64087(12) 0.50814(8) 0.0301(4) Uani 1 1 d . . . . .
C32 C 0.31427(16) 0.66743(13) 0.46352(8) 0.0371(4) Uani 1 1 d . . . . .
H32 H 0.332225 0.636212 0.432834 0.044 Uiso 1 1 calc R U . . .
C33 C 0.34589(16) 0.73881(13) 0.46331(8) 0.0390(5) Uani 1 1 d . . . . .
H33 H 0.383736 0.756531 0.432268 0.047 Uiso 1 1 calc R U . . .
C34 C 0.32178(17) 0.78335(13) 0.50849(9) 0.0407(5) Uani 1 1 d . . . . .
H34 H 0.344689 0.831831 0.508642 0.049 Uiso 1 1 calc R U . . .
C35 C 0.26473(16) 0.75956(12) 0.55409(8) 0.0350(4) Uani 1 1 d . . . . .
C36 C 0.22302(16) 0.56279(12) 0.50703(8) 0.0347(4) Uani 1 1 d . . . . .
H36 H 0.218679 0.547817 0.549413 0.042 Uiso 1 1 calc R U . . .
C37 C 0.3020(2) 0.51261(14) 0.48128(9) 0.0475(5) Uani 1 1 d . . . . .
H37A H 0.281774 0.462724 0.487568 0.071 Uiso 1 1 calc R U . . .
H37B H 0.373450 0.521301 0.501510 0.071 Uiso 1 1 calc R U . . .
H37C H 0.301202 0.521703 0.438274 0.071 Uiso 1 1 calc R U . . .
C38 C 0.11317(19) 0.55278(14) 0.47293(10) 0.0475(5) Uani 1 1 d . . . . .
H38A H 0.060000 0.575426 0.495191 0.071 Uiso 1 1 calc R U . . .
H38B H 0.097690 0.501496 0.468351 0.071 Uiso 1 1 calc R U . . .
H38C H 0.111128 0.574987 0.433287 0.071 Uiso 1 1 calc R U . . .
C39 C 0.24506(19) 0.81154(13) 0.60346(10) 0.0447(5) Uani 1 1 d . . . . .
H39 H 0.195030 0.788054 0.628760 0.054 Uiso 1 1 calc R U . . .
C40 C 0.1933(3) 0.88188(15) 0.57908(15) 0.0673(8) Uani 1 1 d . . . . .
H40A H 0.178309 0.912354 0.612619 0.101 Uiso 1 1 calc R U . . .
H40B H 0.126964 0.871110 0.553896 0.101 Uiso 1 1 calc R U . . .
H40C H 0.241861 0.906959 0.555208 0.101 Uiso 1 1 calc R U . . .
C41 C 0.3482(2) 0.82689(16) 0.64345(12) 0.0587(7) Uani 1 1 d . . . . .
H41A H 0.376071 0.782183 0.661943 0.088 Uiso 1 1 calc R U . . .
H41B H 0.334300 0.860978 0.674817 0.088 Uiso 1 1 calc R U . . .
H41C H 0.400291 0.847378 0.619268 0.088 Uiso 1 1 calc R U . . .
C42 C 0.48200(19) 0.60899(15) 0.61359(9) 0.0458(5) Uani 1 1 d . . . . .
H42A H 0.423405 0.574618 0.606958 0.069 Uiso 1 1 calc R U . . .
H42B H 0.532432 0.600464 0.584389 0.069 Uiso 1 1 calc R U . . .
H42C H 0.454002 0.657856 0.608790 0.069 Uiso 1 1 calc R U . . .
C43 C 0.61795(16) 0.50681(13) 0.69335(10) 0.0407(5) Uani 1 1 d . . . . .
H43A H 0.657913 0.498980 0.732771 0.061 Uiso 1 1 calc R U . . .
H43B H 0.666512 0.504951 0.662441 0.061 Uiso 1 1 calc R U . . .
H43C H 0.563817 0.469439 0.685625 0.061 Uiso 1 1 calc R U . . .
C44 C 0.66252(17) 0.66459(13) 0.70074(11) 0.0451(5) Uani 1 1 d . . . . .
H44A H 0.633065 0.713100 0.696283 0.068 Uiso 1 1 calc R U . . .
H44B H 0.710173 0.656237 0.670043 0.068 Uiso 1 1 calc R U . . .
H44C H 0.702236 0.659479 0.740562 0.068 Uiso 1 1 calc R U . . .
C45 C 0.56901(18) 0.53096(13) 0.84949(9) 0.0415(5) Uani 1 1 d . . . . .
H45A H 0.533948 0.485919 0.836436 0.062 Uiso 1 1 calc R U . . .
H45B H 0.575791 0.533888 0.893310 0.062 Uiso 1 1 calc R U . . .
H45C H 0.639695 0.532613 0.835882 0.062 Uiso 1 1 calc R U . . .
C46 C 0.55397(15) 0.69369(11) 0.84612(8) 0.0338(4) Uani 1 1 d . . . . .
H46A H 0.623836 0.697804 0.831746 0.051 Uiso 1 1 calc R U . . .
H46B H 0.562451 0.692850 0.890010 0.051 Uiso 1 1 calc R U . . .
H46C H 0.510010 0.734803 0.831911 0.051 Uiso 1 1 calc R U . . .
C47 C 0.35864(16) 0.60365(12) 0.85025(9) 0.0362(4) Uani 1 1 d . . . . .
H47A H 0.313570 0.644185 0.835906 0.054 Uiso 1 1 calc R U . . .
H47B H 0.372706 0.605643 0.894020 0.054 Uiso 1 1 calc R U . . .
H47C H 0.322362 0.558657 0.838304 0.054 Uiso 1 1 calc R U . . .
C48 C 0.25272(19) 0.79687(13) 0.79489(9) 0.0425(5) Uani 1 1 d . . . . .
H48A H 0.315635 0.819531 0.780416 0.051 Uiso 1 1 calc R U . . .
H48B H 0.275339 0.772555 0.833392 0.051 Uiso 1 1 calc R U . . .
C49 C 0.1696(2) 0.85230(14) 0.80289(11) 0.0458(5) Uani 1 1 d . . . . .
H49A H 0.201151 0.900818 0.807055 0.055 Uiso 1 1 calc R U . . .
H49B H 0.133159 0.841776 0.838600 0.055 Uiso 1 1 calc R U . . .
C50 C 0.09294(18) 0.84622(13) 0.74548(10) 0.0417(5) Uani 1 1 d . . . . .
H50A H 0.020871 0.862922 0.751637 0.050 Uiso 1 1 calc R U . . .
H50B H 0.118589 0.873571 0.712228 0.050 Uiso 1 1 calc R U . . .
C51 C 0.09488(15) 0.76692(12) 0.73417(8) 0.0349(4) Uani 1 1 d . . . . .
H51A H 0.046884 0.741461 0.758831 0.042 Uiso 1 1 calc R U . . .
H51B H 0.072879 0.756204 0.691403 0.042 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 N3 2.4590(16) . ?
Sr1 N1 2.5188(15) . ?
Sr1 O1 2.5214(15) . ?
Sr1 N2 2.5370(16) . ?
Sr1 C1 3.2660(18) . ?
Sr1 Si2 3.5212(12) . ?
Sr1 Si1 3.5794(9) . ?
Si1 N3 1.6841(17) . ?
Si1 C44 1.876(2) . ?
Si1 C42 1.887(2) . ?
Si1 C43 1.888(2) . ?
O1 C48 1.450(2) . ?
O1 C51 1.458(2) . ?
N1 C26 1.310(2) . ?
N1 C1 1.423(2) . ?
C1 C2 1.413(2) . ?
C1 C6 1.419(2) . ?
Si2 N3 1.6916(16) . ?
Si2 C45 1.876(2) . ?
Si2 C47 1.883(2) . ?
Si2 C46 1.883(2) . ?
N2 C28 1.337(2) . ?
N2 C30 1.442(2) . ?
C2 C3 1.399(3) . ?
C2 C7 1.514(2) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(2) . ?
C4 C13 1.520(2) . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 C19 1.529(2) . ?
C7 C12 1.532(3) . ?
C7 C8 1.551(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.532(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.514(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.524(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.515(3) . ?
C13 C14 1.534(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.534(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.526(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.510(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.535(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.526(3) . ?
C19 C20 1.527(2) . ?
C19 H19 1.0000 . ?
C20 C21 1.531(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.523(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.528(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.512(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.426(2) . ?
C27 C28 1.401(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.514(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.407(3) . ?
C30 C31 1.411(3) . ?
C31 C32 1.398(3) . ?
C31 C36 1.517(3) . ?
C32 C33 1.391(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(3) . ?
C34 H34 0.9500 . ?
C35 C39 1.515(3) . ?
C36 C38 1.523(3) . ?
C36 C37 1.532(3) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.527(4) . ?
C39 C40 1.540(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.502(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.528(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.502(3) . ?
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
N3 Sr1 N1 131.00(5) . . ?
N3 Sr1 O1 114.35(5) . . ?
N1 Sr1 O1 89.71(5) . . ?
N3 Sr1 N2 137.05(5) . . ?
N1 Sr1 N2 76.68(5) . . ?
O1 Sr1 N2 94.73(5) . . ?
N3 Sr1 C1 107.59(5) . . ?
N1 Sr1 C1 24.37(4) . . ?
O1 Sr1 C1 95.60(5) . . ?
N2 Sr1 C1 99.74(5) . . ?
N3 Sr1 Si2 25.85(4) . . ?
N1 Sr1 Si2 117.54(4) . . ?
O1 Sr1 Si2 95.34(3) . . ?
N2 Sr1 Si2 162.57(3) . . ?
C1 Sr1 Si2 93.39(3) . . ?
N3 Sr1 Si1 24.47(4) . . ?
N1 Sr1 Si1 138.70(4) . . ?
O1 Sr1 Si1 127.32(4) . . ?
N2 Sr1 Si1 112.58(4) . . ?
C1 Sr1 Si1 121.00(4) . . ?
Si2 Sr1 Si1 50.23(2) . . ?
N3 Si1 C44 114.03(10) . . ?
N3 Si1 C42 108.74(9) . . ?
C44 Si1 C42 106.80(12) . . ?
N3 Si1 C43 114.87(9) . . ?
C44 Si1 C43 105.64(10) . . ?
C42 Si1 C43 106.19(11) . . ?
N3 Si1 Sr1 37.21(5) . . ?
C44 Si1 Sr1 124.81(8) . . ?
C42 Si1 Sr1 71.57(8) . . ?
C43 Si1 Sr1 128.34(7) . . ?
C48 O1 C51 108.30(15) . . ?
C48 O1 Sr1 132.22(12) . . ?
C51 O1 Sr1 119.45(11) . . ?
C26 N1 C1 122.85(15) . . ?
C26 N1 Sr1 128.45(12) . . ?
C1 N1 Sr1 108.69(10) . . ?
C2 C1 C6 119.09(16) . . ?
C2 C1 N1 122.89(16) . . ?
C6 C1 N1 117.52(15) . . ?
C2 C1 Sr1 121.11(12) . . ?
C6 C1 Sr1 94.16(10) . . ?
N1 C1 Sr1 46.93(8) . . ?
N3 Si2 C45 114.96(9) . . ?
N3 Si2 C47 109.00(9) . . ?
C45 Si2 C47 105.65(10) . . ?
N3 Si2 C46 112.73(9) . . ?
C45 Si2 C46 108.11(10) . . ?
C47 Si2 C46 105.78(9) . . ?
N3 Si2 Sr1 39.34(6) . . ?
C45 Si2 Sr1 137.90(8) . . ?
C47 Si2 Sr1 71.44(7) . . ?
C46 Si2 Sr1 113.07(7) . . ?
C28 N2 C30 117.43(14) . . ?
C28 N2 Sr1 122.69(10) . . ?
C30 N2 Sr1 117.84(10) . . ?
C3 C2 C1 118.48(16) . . ?
C3 C2 C7 117.70(15) . . ?
C1 C2 C7 123.75(16) . . ?
Si1 N3 Si2 126.49(10) . . ?
Si1 N3 Sr1 118.32(8) . . ?
Si2 N3 Sr1 114.81(8) . . ?
C4 C3 C2 123.26(16) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 117.55(16) . . ?
C3 C4 C13 121.02(15) . . ?
C5 C4 C13 121.30(17) . . ?
C6 C5 C4 121.64(17) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 119.95(15) . . ?
C5 C6 C19 119.63(16) . . ?
C1 C6 C19 120.32(15) . . ?
C2 C7 C12 111.02(15) . . ?
C2 C7 C8 112.04(16) . . ?
C12 C7 C8 110.25(14) . . ?
C2 C7 H7 107.8 . . ?
C12 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
C9 C8 C7 112.03(17) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 111.48(17) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 110.43(16) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 110.82(18) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C7 C12 C11 113.26(16) . . ?
C7 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C7 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C18 C13 C4 113.17(16) . . ?
C18 C13 C14 110.86(17) . . ?
C4 C13 C14 109.77(16) . . ?
C18 C13 H13 107.6 . . ?
C4 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C13 C14 C15 111.63(18) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 110.84(18) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 110.88(19) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 111.28(17) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C13 C18 C17 112.03(17) . . ?
C13 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C24 C19 C20 110.16(16) . . ?
C24 C19 C6 109.94(14) . . ?
C20 C19 C6 114.27(14) . . ?
C24 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C6 C19 H19 107.4 . . ?
C19 C20 C21 110.61(15) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 111.39(17) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 111.01(17) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 111.60(15) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C23 111.46(16) . . ?
C19 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C19 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 123.94(16) . . ?
N1 C26 C25 121.79(16) . . ?
C27 C26 C25 114.26(15) . . ?
C28 C27 C26 132.18(16) . . ?
C28 C27 H27 113.9 . . ?
C26 C27 H27 113.9 . . ?
N2 C28 C27 126.50(15) . . ?
N2 C28 C29 118.88(15) . . ?
C27 C28 C29 114.62(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 120.00(17) . . ?
C35 C30 N2 120.99(17) . . ?
C31 C30 N2 118.93(18) . . ?
C32 C31 C30 118.9(2) . . ?
C32 C31 C36 119.82(18) . . ?
C30 C31 C36 121.32(17) . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.23(18) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 122.0(2) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C30 118.82(19) . . ?
C34 C35 C39 118.5(2) . . ?
C30 C35 C39 122.63(18) . . ?
C31 C36 C38 111.37(18) . . ?
C31 C36 C37 113.55(18) . . ?
C38 C36 C37 109.55(17) . . ?
C31 C36 H36 107.4 . . ?
C38 C36 H36 107.4 . . ?
C37 C36 H36 107.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 C41 110.5(2) . . ?
C35 C39 C40 112.6(2) . . ?
C41 C39 C40 110.5(2) . . ?
C35 C39 H39 107.7 . . ?
C41 C39 H39 107.7 . . ?
C40 C39 H39 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O1 C48 C49 106.76(18) . . ?
O1 C48 H48A 110.4 . . ?
C49 C48 H48A 110.4 . . ?
O1 C48 H48B 110.4 . . ?
C49 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C48 C49 C50 103.60(18) . . ?
C48 C49 H49A 111.0 . . ?
C50 C49 H49A 111.0 . . ?
C48 C49 H49B 111.0 . . ?
C50 C49 H49B 111.0 . . ?
H49A C49 H49B 109.0 . . ?
C51 C50 C49 101.24(18) . . ?
C51 C50 H50A 111.5 . . ?
C49 C50 H50A 111.5 . . ?
C51 C50 H50B 111.5 . . ?
C49 C50 H50B 111.5 . . ?
H50A C50 H50B 109.3 . . ?
O1 C51 C50 104.77(16) . . ?
O1 C51 H51A 110.8 . . ?
C50 C51 H51A 110.8 . . ?
O1 C51 H51B 110.8 . . ?
C50 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 N1 C1 C2 -75.3(2) . . . . ?
Sr1 N1 C1 C2 103.76(16) . . . . ?
C26 N1 C1 C6 112.95(19) . . . . ?
Sr1 N1 C1 C6 -67.97(16) . . . . ?
C26 N1 C1 Sr1 -179.1(2) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
N1 C1 C2 C3 -170.55(16) . . . . ?
Sr1 C1 C2 C3 -114.58(16) . . . . ?
C6 C1 C2 C7 178.11(16) . . . . ?
N1 C1 C2 C7 6.5(3) . . . . ?
Sr1 C1 C2 C7 62.5(2) . . . . ?
C44 Si1 N3 Si2 -55.99(17) . . . . ?
C42 Si1 N3 Si2 -175.04(14) . . . . ?
C43 Si1 N3 Si2 66.15(16) . . . . ?
Sr1 Si1 N3 Si2 -172.5(2) . . . . ?
C44 Si1 N3 Sr1 116.51(11) . . . . ?
C42 Si1 N3 Sr1 -2.54(14) . . . . ?
C43 Si1 N3 Sr1 -121.34(10) . . . . ?
C45 Si2 N3 Si1 -50.95(17) . . . . ?
C47 Si2 N3 Si1 -169.30(12) . . . . ?
C46 Si2 N3 Si1 73.57(15) . . . . ?
Sr1 Si2 N3 Si1 172.73(19) . . . . ?
C45 Si2 N3 Sr1 136.32(10) . . . . ?
C47 Si2 N3 Sr1 17.97(12) . . . . ?
C46 Si2 N3 Sr1 -99.16(10) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C7 C2 C3 C4 -176.57(17) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C2 C3 C4 C13 174.09(17) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C13 C4 C5 C6 -174.61(18) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C19 -176.02(17) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
N1 C1 C6 C5 170.51(16) . . . . ?
Sr1 C1 C6 C5 127.75(15) . . . . ?
C2 C1 C6 C19 174.79(16) . . . . ?
N1 C1 C6 C19 -13.2(2) . . . . ?
Sr1 C1 C6 C19 -55.92(16) . . . . ?
C3 C2 C7 C12 67.3(2) . . . . ?
C1 C2 C7 C12 -109.81(19) . . . . ?
C3 C2 C7 C8 -56.5(2) . . . . ?
C1 C2 C7 C8 126.43(18) . . . . ?
C2 C7 C8 C9 175.83(15) . . . . ?
C12 C7 C8 C9 51.6(2) . . . . ?
C7 C8 C9 C10 -55.8(2) . . . . ?
C8 C9 C10 C11 58.1(2) . . . . ?
C9 C10 C11 C12 -57.1(2) . . . . ?
C2 C7 C12 C11 -176.51(15) . . . . ?
C8 C7 C12 C11 -51.7(2) . . . . ?
C10 C11 C12 C7 55.1(2) . . . . ?
C3 C4 C13 C18 133.65(19) . . . . ?
C5 C4 C13 C18 -50.6(3) . . . . ?
C3 C4 C13 C14 -101.9(2) . . . . ?
C5 C4 C13 C14 73.9(2) . . . . ?
C18 C13 C14 C15 -54.1(2) . . . . ?
C4 C13 C14 C15 -179.88(18) . . . . ?
C13 C14 C15 C16 55.5(3) . . . . ?
C14 C15 C16 C17 -56.6(3) . . . . ?
C15 C16 C17 C18 56.4(2) . . . . ?
C4 C13 C18 C17 177.69(16) . . . . ?
C14 C13 C18 C17 53.9(2) . . . . ?
C16 C17 C18 C13 -55.6(2) . . . . ?
C5 C6 C19 C24 89.2(2) . . . . ?
C1 C6 C19 C24 -87.1(2) . . . . ?
C5 C6 C19 C20 -35.2(2) . . . . ?
C1 C6 C19 C20 148.41(17) . . . . ?
C24 C19 C20 C21 57.4(2) . . . . ?
C6 C19 C20 C21 -178.27(16) . . . . ?
C19 C20 C21 C22 -57.1(2) . . . . ?
C20 C21 C22 C23 55.0(2) . . . . ?
C21 C22 C23 C24 -54.0(2) . . . . ?
C20 C19 C24 C23 -56.7(2) . . . . ?
C6 C19 C24 C23 176.49(16) . . . . ?
C22 C23 C24 C19 55.3(2) . . . . ?
C1 N1 C26 C27 -177.06(16) . . . . ?
Sr1 N1 C26 C27 4.1(3) . . . . ?
C1 N1 C26 C25 2.6(3) . . . . ?
Sr1 N1 C26 C25 -176.27(12) . . . . ?
N1 C26 C27 C28 17.1(3) . . . . ?
C25 C26 C27 C28 -162.60(19) . . . . ?
C30 N2 C28 C27 168.46(17) . . . . ?
Sr1 N2 C28 C27 -28.2(2) . . . . ?
C30 N2 C28 C29 -11.9(2) . . . . ?
Sr1 N2 C28 C29 151.50(13) . . . . ?
C26 C27 C28 N2 -2.6(3) . . . . ?
C26 C27 C28 C29 177.70(19) . . . . ?
C28 N2 C30 C35 91.3(2) . . . . ?
Sr1 N2 C30 C35 -72.92(19) . . . . ?
C28 N2 C30 C31 -92.0(2) . . . . ?
Sr1 N2 C30 C31 103.82(16) . . . . ?
C35 C30 C31 C32 -1.2(3) . . . . ?
N2 C30 C31 C32 -177.98(16) . . . . ?
C35 C30 C31 C36 178.71(17) . . . . ?
N2 C30 C31 C36 1.9(3) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C36 C31 C32 C33 179.88(18) . . . . ?
C31 C32 C33 C34 1.4(3) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
C33 C34 C35 C30 -0.2(3) . . . . ?
C33 C34 C35 C39 177.8(2) . . . . ?
C31 C30 C35 C34 1.4(3) . . . . ?
N2 C30 C35 C34 178.11(17) . . . . ?
C31 C30 C35 C39 -176.48(19) . . . . ?
N2 C30 C35 C39 0.2(3) . . . . ?
C32 C31 C36 C38 -91.8(2) . . . . ?
C30 C31 C36 C38 88.3(2) . . . . ?
C32 C31 C36 C37 32.4(2) . . . . ?
C30 C31 C36 C37 -147.47(18) . . . . ?
C34 C35 C39 C41 -70.5(3) . . . . ?
C30 C35 C39 C41 107.4(2) . . . . ?
C34 C35 C39 C40 53.6(3) . . . . ?
C30 C35 C39 C40 -128.5(2) . . . . ?
C51 O1 C48 C49 -2.1(2) . . . . ?
Sr1 O1 C48 C49 175.97(14) . . . . ?
O1 C48 C49 C50 -21.7(2) . . . . ?
C48 C49 C50 C51 36.2(2) . . . . ?
C48 O1 C51 C50 25.6(2) . . . . ?
Sr1 O1 C51 C50 -152.73(12) . . . . ?
C49 C50 C51 O1 -37.9(2) . . . . ?

_refine_diff_density_max         1.050
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.100



# start Validation Reply Form
_vrf_RINTA01_cj1702              
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: While we acknowledge that the Rint is unusually 
high, the model provided adequately matches the dataset 
thus obtained. Attempts to collect a 'cleaner' dataset using
alternative crystalline specimens were unsuccessful. 
;
_vrf_TYPE047_cj1702              
;
PROBLEM: _exptl_absorpt_correction_T_min is not of type numb.
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_TYPE048_cj1702              
;
PROBLEM: _exptl_absorpt_correction_T_max is not of type numb.
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT058_cj1702              
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT059_cj1702              
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cj1696
_database_code_depnum_ccdc_archive 'CCDC 2378886'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H138 Ba2 N4'
_chemical_formula_weight         1670.82

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'
Ba Ba -0.3244 2.2819 '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'

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

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

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

_cell_length_a                   12.440(3)
_cell_length_b                   14.610(3)
_cell_length_c                   14.740(3)
_cell_angle_alpha                105.02(3)
_cell_angle_beta                 113.64(3)
_cell_angle_gamma                102.69(3)
_cell_volume                     2206.3(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8895
_cell_measurement_theta_min      1.550
_cell_measurement_theta_max      26.372

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             878
_exptl_transmission_factor_min   'Value not reported by XDS'
_exptl_transmission_factor_max   'Value not reported by XDS'
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.003
_exptl_absorpt_coefficient_mu    0.934
_shelx_estimated_absorpt_T_min   'Value not reported by XDS'
_shelx_estimated_absorpt_T_max   'Value not reported by XDS'
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  MX2
_diffrn_measurement_method       'Dectris Eiger 16M'
_diffrn_detector_area_resol_mean 13.3
_diffrn_reflns_number            54985
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_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         1.550
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8895
_reflns_number_gt                8584
_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       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0990P)²+3.3662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8895
_refine_ls_number_parameters     542
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1748
_refine_ls_wR_factor_gt          0.1737
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.35398(3) 0.38706(2) 0.88982(2) 0.06195(13) Uani 1 1 d . . . . .
N2 N 0.4696(3) 0.3989(2) 0.7671(3) 0.0462(7) Uani 1 1 d . . . . .
N1 N 0.2342(3) 0.2377(2) 0.6979(3) 0.0470(7) Uani 1 1 d . . . . .
C2 C 0.1455(4) 0.1083(3) 0.7519(3) 0.0499(9) Uani 1 1 d . . . . .
C3 C 0.0554(4) 0.0670(3) 0.7778(4) 0.0530(9) Uani 1 1 d . . . . .
H3 H 0.063433 0.015756 0.805939 0.064 Uiso 1 1 calc R U . . .
C30 C 0.5780(4) 0.4895(3) 0.8370(3) 0.0476(8) Uani 1 1 d . . . . .
C28 C 0.4487(4) 0.3437(3) 0.6708(3) 0.0500(9) Uani 1 1 d . . . . .
C4 C -0.0460(4) 0.0980(3) 0.7638(3) 0.0503(9) Uani 1 1 d D . . . .
C32 C 0.7965(4) 0.5776(4) 0.9764(3) 0.0548(10) Uani 1 1 d . . . . .
H32 H 0.875665 0.576032 1.021198 0.066 Uiso 1 1 calc R U . . .
C6 C 0.0314(4) 0.2162(3) 0.6944(3) 0.0482(8) Uani 1 1 d D . . . .
C33 C 0.7831(4) 0.6699(3) 0.9852(4) 0.0569(10) Uani 1 1 d . . . . .
H33 H 0.852915 0.731326 1.034837 0.068 Uiso 1 1 calc R U . . .
C25 C 0.1391(4) 0.1107(3) 0.5143(4) 0.0583(11) Uani 1 1 d . . . . .
H25A H 0.159804 0.050889 0.520646 0.087 Uiso 1 1 calc R U . . .
H25B H 0.133583 0.116413 0.447907 0.087 Uiso 1 1 calc R U . . .
H25C H 0.057992 0.103438 0.512531 0.087 Uiso 1 1 calc R U . . .
C26 C 0.2413(4) 0.2058(3) 0.6102(3) 0.0460(8) Uani 1 1 d . . . . .
C5 C -0.0552(4) 0.1735(3) 0.7220(3) 0.0528(9) Uani 1 1 d . . . . .
H5 H -0.123486 0.196105 0.712379 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6958(4) 0.4855(3) 0.9025(3) 0.0531(9) Uani 1 1 d . . . . .
C7 C 0.2550(4) 0.0710(4) 0.7656(4) 0.0566(10) Uani 1 1 d . . . . .
H7 H 0.284024 0.087992 0.715684 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5404(5) 0.3722(4) 0.6300(4) 0.0639(11) Uani 1 1 d . . . . .
H29A H 0.598272 0.442938 0.674505 0.096 Uiso 1 1 calc R U . . .
H29B H 0.493398 0.364841 0.555272 0.096 Uiso 1 1 calc R U . . .
H29C H 0.588577 0.327186 0.633779 0.096 Uiso 1 1 calc R U . . .
C1 C 0.1354(4) 0.1843(3) 0.7104(3) 0.0456(8) Uani 1 1 d . . . . .
C35 C 0.5626(4) 0.5838(3) 0.8475(4) 0.0604(11) Uani 1 1 d . . . . .
C34 C 0.6671(4) 0.6734(3) 0.9214(4) 0.0595(11) Uani 1 1 d . . . . .
H34 H 0.658634 0.737502 0.927911 0.071 Uiso 1 1 calc R U . . .
C27 C 0.3412(4) 0.2551(3) 0.5969(3) 0.0514(9) Uani 1 1 d . . . . .
H27 H 0.335564 0.224698 0.529035 0.062 Uiso 1 1 calc R U . . .
C39 C 0.4397(5) 0.5893(4) 0.7708(4) 0.0671(13) Uani 1 1 d . . . . .
H39 H 0.368898 0.528426 0.754550 0.081 Uiso 1 1 calc R U . . .
C8 C 0.3675(5) 0.1264(4) 0.8775(5) 0.0719(14) Uani 1 1 d . . . . .
H8A H 0.341474 0.115225 0.930228 0.086 Uiso 1 1 calc R U . . .
H8B H 0.395956 0.200334 0.893839 0.086 Uiso 1 1 calc R U . . .
C36 C 0.7190(5) 0.3863(4) 0.8902(4) 0.0691(13) Uani 1 1 d . . . . .
H36 H 0.637325 0.328901 0.836282 0.083 Uiso 1 1 calc R U . . .
C41 C 0.4157(6) 0.6836(5) 0.8181(6) 0.0811(16) Uani 1 1 d . . . . .
H41A H 0.433164 0.693857 0.891704 0.122 Uiso 1 1 calc R U . . .
H41B H 0.327561 0.674302 0.774213 0.122 Uiso 1 1 calc R U . . .
H41C H 0.471099 0.743155 0.818650 0.122 Uiso 1 1 calc R U . . .
C10 C 0.4366(5) -0.0229(4) 0.8551(5) 0.0720(13) Uani 1 1 d . . . . .
H10A H 0.508180 -0.043793 0.858597 0.086 Uiso 1 1 calc R U . . .
H10B H 0.411600 -0.043415 0.904864 0.086 Uiso 1 1 calc R U . . .
C9 C 0.4775(5) 0.0909(5) 0.8900(6) 0.0819(17) Uani 1 1 d . . . . .
H9A H 0.513114 0.112251 0.846330 0.098 Uiso 1 1 calc R U . . .
H9B H 0.544567 0.123718 0.966168 0.098 Uiso 1 1 calc R U . . .
C11 C 0.3286(6) -0.0755(5) 0.7436(5) 0.0778(15) Uani 1 1 d . . . . .
H11A H 0.301703 -0.149995 0.723797 0.093 Uiso 1 1 calc R U . . .
H11B H 0.356021 -0.059688 0.693093 0.093 Uiso 1 1 calc R U . . .
C51 C 0.8180(6) 0.6449(5) 0.7521(5) 0.0755(14) Uani 1 1 d . . . . .
H51 H 0.762127 0.615254 0.774387 0.091 Uiso 1 1 calc R U . . .
C12 C 0.2176(5) -0.0426(4) 0.7330(5) 0.0783(16) Uani 1 1 d . . . . .
H12A H 0.148649 -0.077226 0.657626 0.094 Uiso 1 1 calc R U . . .
H12B H 0.185632 -0.063507 0.778990 0.094 Uiso 1 1 calc R U . . .
C55 C 0.8527(9) 0.6830(6) 0.6182(6) 0.097(2) Uani 1 1 d . U . . .
H55 H 0.821461 0.680588 0.546989 0.117 Uiso 1 1 calc R U . . .
C54 C 0.9742(9) 0.7281(6) 0.6865(7) 0.104(2) Uani 1 1 d . U . . .
H54 H 1.029285 0.756283 0.662804 0.125 Uiso 1 1 calc R U . . .
C56 C 0.7719(8) 0.6402(6) 0.6484(6) 0.095(2) Uani 1 1 d . . . . .
H56 H 0.684283 0.607204 0.598645 0.114 Uiso 1 1 calc R U . . .
C40 C 0.4371(7) 0.5831(5) 0.6652(5) 0.0857(17) Uani 1 1 d . . . . .
H40A H 0.510330 0.638304 0.679368 0.129 Uiso 1 1 calc R U . . .
H40B H 0.359585 0.589753 0.618027 0.129 Uiso 1 1 calc R U . . .
H40C H 0.439730 0.517407 0.630150 0.129 Uiso 1 1 calc R U . . .
C38 C 0.7687(7) 0.3696(5) 0.9951(6) 0.0918(19) Uani 1 1 d . . . . .
H38A H 0.708087 0.369345 1.021753 0.138 Uiso 1 1 calc R U . . .
H38B H 0.849648 0.424535 1.048535 0.138 Uiso 1 1 calc R U . . .
H38C H 0.780282 0.304101 0.982295 0.138 Uiso 1 1 calc R U . . .
C52 C 0.9443(6) 0.6921(5) 0.8231(5) 0.0797(15) Uani 1 1 d . . . . .
H52 H 0.976232 0.694462 0.894356 0.096 Uiso 1 1 calc R U . . .
C49 C 0.4748(7) 0.0636(6) 0.5674(6) 0.0873(18) Uani 1 1 d . . . . .
H49 H 0.456283 0.108400 0.613376 0.105 Uiso 1 1 calc R U . . .
C53 C 1.0240(8) 0.7357(6) 0.7918(8) 0.107(2) Uani 1 1 d . . . . .
H53 H 1.111631 0.770379 0.840790 0.128 Uiso 1 1 calc R U . . .
C50 C 0.5830(7) 0.0957(6) 0.5663(7) 0.102(2) Uani 1 1 d . . . . .
H50 H 0.643132 0.162247 0.613574 0.122 Uiso 1 1 calc R U . . .
C48 C 0.3923(7) -0.0316(6) 0.5042(7) 0.099(2) Uani 1 1 d . . . . .
H48 H 0.316950 -0.055203 0.507454 0.119 Uiso 1 1 calc R U . . .
C37 C 0.8137(7) 0.3843(6) 0.8476(7) 0.102(2) Uani 1 1 d . . . . .
H37A H 0.892507 0.442927 0.896967 0.153 Uiso 1 1 calc R U . . .
H37B H 0.778098 0.387314 0.776353 0.153 Uiso 1 1 calc R U . . .
H37C H 0.830757 0.321248 0.842371 0.153 Uiso 1 1 calc R U . . .
C20 C -0.1413(17) 0.2557(14) 0.5644(19) 0.064(5) Uani 0.29(2) 1 d D U P A 1
H20A H -0.176854 0.267255 0.613698 0.077 Uiso 0.29(2) 1 calc R U P A 1
H20B H -0.184314 0.183358 0.514031 0.077 Uiso 0.29(2) 1 calc R U P A 1
C19 C 0.0002(19) 0.2800(14) 0.6285(17) 0.058(6) Uani 0.29(2) 1 d D U P A 1
H19 H 0.034700 0.268460 0.577628 0.069 Uiso 0.29(2) 1 calc R U P A 1
C24 C 0.0677(18) 0.3919(14) 0.7081(17) 0.057(5) Uani 0.29(2) 1 d D U P A 1
H24A H 0.159110 0.406776 0.749778 0.068 Uiso 0.29(2) 1 calc R U P A 1
H24B H 0.034427 0.404417 0.759018 0.068 Uiso 0.29(2) 1 calc R U P A 1
C23 C 0.0461(18) 0.4618(17) 0.646(2) 0.070(5) Uani 0.29(2) 1 d D U P A 1
H23A H 0.087708 0.533865 0.696561 0.084 Uiso 0.29(2) 1 calc R U P A 1
H23B H 0.083613 0.451945 0.597594 0.084 Uiso 0.29(2) 1 calc R U P A 1
C22 C -0.096(2) 0.4370(16) 0.579(3) 0.071(10) Uani 0.29(2) 1 d D U P A 1
H22A H -0.132046 0.451046 0.627082 0.085 Uiso 0.29(2) 1 calc R U P A 1
H22B H -0.109121 0.480994 0.537355 0.085 Uiso 0.29(2) 1 calc R U P A 1
C21 C -0.162(3) 0.3251(16) 0.5013(17) 0.078(7) Uani 0.29(2) 1 d D U P A 1
H21A H -0.128699 0.311819 0.450580 0.093 Uiso 0.29(2) 1 calc R U P A 1
H21B H -0.253603 0.310005 0.459084 0.093 Uiso 0.29(2) 1 calc R U P A 1
C47 C -0.0988(13) 0.2622(6) 0.5430(6) 0.072(3) Uani 0.71(2) 1 d D U P A 2
H47A H -0.172658 0.239483 0.553257 0.086 Uiso 0.71(2) 1 calc R U P A 2
H47B H -0.100133 0.202516 0.491394 0.086 Uiso 0.71(2) 1 calc R U P A 2
C43 C 0.0299(13) 0.3969(7) 0.7230(7) 0.070(3) Uani 0.71(2) 1 d D U P A 2
H43A H 0.111230 0.424430 0.790385 0.084 Uiso 0.71(2) 1 calc R U P A 2
H43B H -0.038342 0.382138 0.741718 0.084 Uiso 0.71(2) 1 calc R U P A 2
C44 C 0.0210(12) 0.4782(6) 0.6760(8) 0.081(3) Uani 0.71(2) 1 d D U P A 2
H44A H 0.025748 0.539499 0.728226 0.098 Uiso 0.71(2) 1 calc R U P A 2
H44B H 0.092966 0.497903 0.662685 0.098 Uiso 0.71(2) 1 calc R U P A 2
C45 C -0.1016(13) 0.4390(8) 0.5717(10) 0.077(4) Uani 0.71(2) 1 d D U P A 2
H45A H -0.173696 0.425023 0.585739 0.093 Uiso 0.71(2) 1 calc R U P A 2
H45B H -0.103987 0.491097 0.540072 0.093 Uiso 0.71(2) 1 calc R U P A 2
C46 C -0.1114(15) 0.3430(8) 0.4946(8) 0.080(3) Uani 0.71(2) 1 d D U P A 2
H46A H -0.044350 0.359155 0.474826 0.096 Uiso 0.71(2) 1 calc R U P A 2
H46B H -0.193802 0.315189 0.428186 0.096 Uiso 0.71(2) 1 calc R U P A 2
C42 C 0.0203(10) 0.2994(7) 0.6497(8) 0.052(2) Uani 0.71(2) 1 d D . P A 2
H42 H 0.092436 0.316828 0.635001 0.062 Uiso 0.71(2) 1 calc R U P A 2
C13 C -0.1453(4) 0.0527(3) 0.7915(4) 0.0577(10) Uani 1 1 d D U . . .
H13 H -0.208219 0.086416 0.772008 0.069 Uiso 1 1 calc R U . . .
C14 C -0.0908(5) 0.0787(5) 0.9108(4) 0.0806(16) Uani 1 1 d D U . . .
H14A H -0.054286 0.153586 0.949531 0.097 Uiso 1 1 calc R U . . .
H14B H -0.022047 0.052227 0.935353 0.097 Uiso 1 1 calc R U . . .
C15 C -0.1916(6) 0.0330(6) 0.9382(5) 0.0913(19) Uani 1 1 d D U . . .
H15A H -0.151372 0.045644 1.015651 0.110 Uiso 1 1 calc R U . . .
H15B H -0.253849 0.066825 0.923560 0.110 Uiso 1 1 calc R U . . .
C16 C -0.2579(6) -0.0796(5) 0.8731(7) 0.101(2) Uani 1 1 d D U . . .
H16A H -0.324850 -0.106218 0.889960 0.121 Uiso 1 1 calc R U . . .
H16B H -0.196966 -0.113935 0.893425 0.121 Uiso 1 1 calc R U . . .
C17 C -0.3163(7) -0.1044(5) 0.7532(7) 0.106(2) Uani 1 1 d D U . . .
H17A H -0.383678 -0.076209 0.731156 0.127 Uiso 1 1 calc R U . . .
H17B H -0.354813 -0.179151 0.713434 0.127 Uiso 1 1 calc R U . . .
C18 C -0.2167(7) -0.0596(4) 0.7247(7) 0.094(2) Uani 1 1 d D U . . .
H18A H -0.156618 -0.095595 0.736289 0.113 Uiso 1 1 calc R U . . .
H18B H -0.258271 -0.070639 0.647646 0.113 Uiso 1 1 calc R U . . .
H H 0.567(8) 0.428(6) 1.029(7) 0.113 Uiso 1 1 d . 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
Ba1 N1 2.642(4) . ?
Ba1 N2 2.741(4) . ?
Ba1 C33 3.112(5) 2_667 ?
Ba1 C1 3.130(4) . ?
Ba1 C34 3.218(5) 2_667 ?
Ba1 C32 3.244(5) 2_667 ?
Ba1 C30 3.336(4) . ?
Ba1 Ba1 3.789(3) 2_667 ?
Ba1 H 2.43(8) . ?
N2 C28 1.324(6) . ?
N2 C30 1.424(5) . ?
N1 C26 1.301(5) . ?
N1 C1 1.411(5) . ?
C2 C3 1.390(6) . ?
C2 C1 1.405(6) . ?
C2 C7 1.535(6) . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C30 C35 1.410(6) . ?
C30 C31 1.419(6) . ?
C28 C27 1.411(6) . ?
C28 C29 1.518(6) . ?
C4 C5 1.399(6) . ?
C4 C13 1.522(5) . ?
C32 C33 1.375(7) . ?
C32 C31 1.404(6) . ?
C32 H32 0.9500 . ?
C6 C5 1.380(6) . ?
C6 C1 1.422(6) . ?
C6 C19 1.513(10) . ?
C6 C42 1.532(6) . ?
C33 C34 1.392(7) . ?
C33 H33 0.9500 . ?
C25 C26 1.520(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.406(6) . ?
C5 H5 0.9500 . ?
C31 C36 1.519(7) . ?
C7 C12 1.507(7) . ?
C7 C8 1.515(7) . ?
C7 H7 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C35 C34 1.403(6) . ?
C35 C39 1.529(7) . ?
C34 H34 0.9500 . ?
C27 H27 0.9500 . ?
C39 C41 1.522(8) . ?
C39 C40 1.523(9) . ?
C39 H39 1.0000 . ?
C8 C9 1.528(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C36 C38 1.526(9) . ?
C36 C37 1.544(10) . ?
C36 H36 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C10 C11 1.490(8) . ?
C10 C9 1.503(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.524(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C51 C52 1.367(9) . ?
C51 C56 1.377(9) . ?
C51 H51 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C55 C54 1.315(12) . ?
C55 C56 1.352(12) . ?
C55 H55 0.9500 . ?
C54 C53 1.384(13) . ?
C54 H54 0.9500 . ?
C56 H56 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C52 C53 1.359(10) . ?
C52 H52 0.9500 . ?
C49 C50 1.333(11) . ?
C49 C48 1.337(11) . ?
C49 H49 0.9500 . ?
C53 H53 0.9500 . ?
C50 C48 1.389(11) 2_656 ?
C50 H50 0.9500 . ?
C48 H48 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C20 C19 1.528(13) . ?
C20 C21 1.541(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C19 C24 1.538(12) . ?
C19 H19 1.0000 . ?
C24 C23 1.541(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 C22 1.534(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22 C21 1.530(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C47 C42 1.516(11) . ?
C47 C46 1.535(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C43 C42 1.495(13) . ?
C43 C44 1.526(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.516(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.504(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C42 H42 1.0000 . ?
C13 C18 1.508(6) . ?
C13 C14 1.510(6) . ?
C13 H13 1.0000 . ?
C14 C15 1.536(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.502(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.519(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.531(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 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 Ba1 N2 65.53(10) . . ?
N1 Ba1 C33 106.59(11) . 2_667 ?
N2 Ba1 C33 169.04(11) . 2_667 ?
N1 Ba1 C1 26.62(11) . . ?
N2 Ba1 C1 92.13(10) . . ?
C33 Ba1 C1 80.13(11) 2_667 . ?
N1 Ba1 C34 115.65(11) . 2_667 ?
N2 Ba1 C34 149.66(12) . 2_667 ?
C33 Ba1 C34 25.33(13) 2_667 2_667 ?
C1 Ba1 C34 92.50(11) . 2_667 ?
N1 Ba1 C32 118.58(11) . 2_667 ?
N2 Ba1 C32 165.50(12) . 2_667 ?
C33 Ba1 C32 24.87(13) 2_667 2_667 ?
C1 Ba1 C32 92.99(11) . 2_667 ?
C34 Ba1 C32 43.52(13) 2_667 2_667 ?
N1 Ba1 C30 90.23(11) . . ?
N2 Ba1 C30 24.70(9) . . ?
C33 Ba1 C30 161.37(11) 2_667 . ?
C1 Ba1 C30 116.83(11) . . ?
C34 Ba1 C30 138.54(11) 2_667 . ?
C32 Ba1 C30 147.57(11) 2_667 . ?
N1 Ba1 Ba1 149.97(8) . 2_667 ?
N2 Ba1 Ba1 85.01(7) . 2_667 ?
C33 Ba1 Ba1 101.72(8) 2_667 2_667 ?
C1 Ba1 Ba1 172.64(8) . 2_667 ?
C34 Ba1 Ba1 86.62(8) 2_667 2_667 ?
C32 Ba1 Ba1 91.41(8) 2_667 2_667 ?
C30 Ba1 Ba1 60.46(7) . 2_667 ?
N1 Ba1 H 126(2) . . ?
N2 Ba1 H 82.7(19) . . ?
C33 Ba1 H 97.1(19) 2_667 . ?
C1 Ba1 H 134(2) . . ?
C34 Ba1 H 72.7(19) 2_667 . ?
C32 Ba1 H 103.2(19) 2_667 . ?
C30 Ba1 H 66(2) . . ?
Ba1 Ba1 H 39(2) 2_667 . ?
C28 N2 C30 121.7(4) . . ?
C28 N2 Ba1 136.6(3) . . ?
C30 N2 Ba1 101.7(2) . . ?
C26 N1 C1 122.2(3) . . ?
C26 N1 Ba1 141.4(3) . . ?
C1 N1 Ba1 96.4(2) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C7 121.2(4) . . ?
C1 C2 C7 119.1(4) . . ?
C2 C3 C4 122.2(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C35 C30 C31 120.5(4) . . ?
C35 C30 N2 118.1(4) . . ?
C31 C30 N2 121.1(4) . . ?
C35 C30 Ba1 97.4(3) . . ?
C31 C30 Ba1 112.2(3) . . ?
N2 C30 Ba1 53.6(2) . . ?
N2 C28 C27 124.1(4) . . ?
N2 C28 C29 121.9(4) . . ?
C27 C28 C29 114.0(4) . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 C13 122.5(4) . . ?
C5 C4 C13 120.1(4) . . ?
C33 C32 C31 121.4(4) . . ?
C33 C32 Ba1 72.2(3) . 2_667 ?
C31 C32 Ba1 88.7(3) . 2_667 ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
Ba1 C32 H32 109.6 2_667 . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C19 118.7(10) . . ?
C1 C6 C19 120.9(10) . . ?
C5 C6 C42 121.6(5) . . ?
C1 C6 C42 119.1(5) . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 Ba1 82.9(3) . 2_667 ?
C34 C33 Ba1 81.6(3) . 2_667 ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
Ba1 C33 H33 105.6 2_667 . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 123.5(3) . . ?
N1 C26 C25 120.8(4) . . ?
C27 C26 C25 115.7(4) . . ?
C6 C5 C4 122.4(4) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C32 C31 C30 118.4(4) . . ?
C32 C31 C36 119.0(4) . . ?
C30 C31 C36 122.4(4) . . ?
C12 C7 C8 110.7(4) . . ?
C12 C7 C2 113.8(4) . . ?
C8 C7 C2 112.8(4) . . ?
C12 C7 H7 106.3 . . ?
C8 C7 H7 106.3 . . ?
C2 C7 H7 106.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C1 N1 120.8(4) . . ?
C2 C1 C6 118.9(4) . . ?
N1 C1 C6 119.8(4) . . ?
C2 C1 Ba1 106.6(2) . . ?
N1 C1 Ba1 57.02(18) . . ?
C6 C1 Ba1 99.2(2) . . ?
C34 C35 C30 118.6(4) . . ?
C34 C35 C39 120.2(4) . . ?
C30 C35 C39 120.8(4) . . ?
C33 C34 C35 121.1(4) . . ?
C33 C34 Ba1 73.1(3) . 2_667 ?
C35 C34 Ba1 87.8(3) . 2_667 ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
Ba1 C34 H34 109.5 2_667 . ?
C26 C27 C28 128.8(4) . . ?
C26 C27 H27 115.6 . . ?
C28 C27 H27 115.6 . . ?
C41 C39 C40 110.2(5) . . ?
C41 C39 C35 113.5(4) . . ?
C40 C39 C35 110.3(5) . . ?
C41 C39 H39 107.5 . . ?
C40 C39 H39 107.5 . . ?
C35 C39 H39 107.5 . . ?
C7 C8 C9 112.6(5) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C31 C36 C38 112.9(5) . . ?
C31 C36 C37 109.8(5) . . ?
C38 C36 C37 109.1(5) . . ?
C31 C36 H36 108.3 . . ?
C38 C36 H36 108.3 . . ?
C37 C36 H36 108.3 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C11 C10 C9 111.1(5) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C9 C8 111.5(5) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C10 C11 C12 111.4(5) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C52 C51 C56 120.0(7) . . ?
C52 C51 H51 120.0 . . ?
C56 C51 H51 120.0 . . ?
C7 C12 C11 111.3(5) . . ?
C7 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C54 C55 C56 120.7(7) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C54 C53 121.8(7) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C55 C56 C51 119.2(8) . . ?
C55 C56 H56 120.4 . . ?
C51 C56 H56 120.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C53 C52 C51 120.0(7) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C50 C49 C48 120.2(7) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C52 C53 C54 118.2(8) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 H53 120.9 . . ?
C49 C50 C48 119.9(7) . 2_656 ?
C49 C50 H50 120.1 . . ?
C48 C50 H50 120.1 2_656 . ?
C49 C48 C50 119.8(7) . 2_656 ?
C49 C48 H48 120.1 . . ?
C50 C48 H48 120.1 2_656 . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C19 C20 C21 108.7(13) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C6 C19 C20 113.1(14) . . ?
C6 C19 C24 106.6(13) . . ?
C20 C19 C24 110.3(14) . . ?
C6 C19 H19 108.9 . . ?
C20 C19 H19 108.9 . . ?
C24 C19 H19 108.9 . . ?
C19 C24 C23 109.4(12) . . ?
C19 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C19 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C22 C23 C24 109.9(14) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C21 C22 C23 110.4(15) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C22 C21 C20 110.2(15) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C42 C47 C46 113.7(7) . . ?
C42 C47 H47A 108.8 . . ?
C46 C47 H47A 108.8 . . ?
C42 C47 H47B 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C42 C43 C44 114.2(7) . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C45 C44 C43 110.7(8) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 109.4(9) . . ?
C46 C45 H45A 109.8 . . ?
C44 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
C45 C46 C47 111.9(8) . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C43 C42 C47 108.6(7) . . ?
C43 C42 C6 116.1(7) . . ?
C47 C42 C6 112.3(6) . . ?
C43 C42 H42 106.4 . . ?
C47 C42 H42 106.4 . . ?
C6 C42 H42 106.4 . . ?
C18 C13 C14 113.3(5) . . ?
C18 C13 C4 112.2(4) . . ?
C14 C13 C4 111.8(4) . . ?
C18 C13 H13 106.3 . . ?
C14 C13 H13 106.3 . . ?
C4 C13 H13 106.3 . . ?
C13 C14 C15 111.5(5) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.0(5) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 112.0(5) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 110.8(6) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C13 C18 C17 111.8(5) . . ?
C13 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.2(6) . . . . ?
C7 C2 C3 C4 -178.5(4) . . . . ?
C28 N2 C30 C35 103.6(5) . . . . ?
Ba1 N2 C30 C35 -77.8(4) . . . . ?
C28 N2 C30 C31 -82.7(5) . . . . ?
Ba1 N2 C30 C31 96.0(4) . . . . ?
C28 N2 C30 Ba1 -178.7(5) . . . . ?
C30 N2 C28 C27 -178.0(4) . . . . ?
Ba1 N2 C28 C27 3.9(7) . . . . ?
C30 N2 C28 C29 1.4(7) . . . . ?
Ba1 N2 C28 C29 -176.7(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C2 C3 C4 C13 179.8(4) . . . . ?
C31 C32 C33 C34 1.1(7) . . . . ?
Ba1 C32 C33 C34 -76.0(4) 2_667 . . . ?
C31 C32 C33 Ba1 77.1(4) . . . 2_667 ?
C1 N1 C26 C27 -177.4(4) . . . . ?
Ba1 N1 C26 C27 2.4(7) . . . . ?
C1 N1 C26 C25 2.6(6) . . . . ?
Ba1 N1 C26 C25 -177.6(3) . . . . ?
C1 C6 C5 C4 -1.2(6) . . . . ?
C19 C6 C5 C4 167.1(11) . . . . ?
C42 C6 C5 C4 -179.5(6) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C13 C4 C5 C6 -179.2(4) . . . . ?
C33 C32 C31 C30 -0.6(7) . . . . ?
Ba1 C32 C31 C30 67.6(4) 2_667 . . . ?
C33 C32 C31 C36 175.2(5) . . . . ?
Ba1 C32 C31 C36 -116.6(4) 2_667 . . . ?
C35 C30 C31 C32 -1.1(7) . . . . ?
N2 C30 C31 C32 -174.7(4) . . . . ?
Ba1 C30 C31 C32 -114.9(4) . . . . ?
C35 C30 C31 C36 -176.8(5) . . . . ?
N2 C30 C31 C36 9.7(7) . . . . ?
Ba1 C30 C31 C36 69.5(5) . . . . ?
C3 C2 C7 C12 40.0(6) . . . . ?
C1 C2 C7 C12 -138.7(5) . . . . ?
C3 C2 C7 C8 -87.1(5) . . . . ?
C1 C2 C7 C8 94.2(5) . . . . ?
C3 C2 C1 N1 171.0(4) . . . . ?
C7 C2 C1 N1 -10.3(6) . . . . ?
C3 C2 C1 C6 -0.9(6) . . . . ?
C7 C2 C1 C6 177.8(4) . . . . ?
C3 C2 C1 Ba1 109.9(4) . . . . ?
C7 C2 C1 Ba1 -71.4(4) . . . . ?
C26 N1 C1 C2 89.3(5) . . . . ?
Ba1 N1 C1 C2 -90.6(4) . . . . ?
C26 N1 C1 C6 -98.9(5) . . . . ?
Ba1 N1 C1 C6 81.2(3) . . . . ?
C26 N1 C1 Ba1 179.9(4) . . . . ?
C5 C6 C1 C2 1.4(6) . . . . ?
C19 C6 C1 C2 -166.7(10) . . . . ?
C42 C6 C1 C2 179.7(5) . . . . ?
C5 C6 C1 N1 -170.5(4) . . . . ?
C19 C6 C1 N1 21.4(11) . . . . ?
C42 C6 C1 N1 7.8(7) . . . . ?
C5 C6 C1 Ba1 -113.4(3) . . . . ?
C19 C6 C1 Ba1 78.5(10) . . . . ?
C42 C6 C1 Ba1 64.9(6) . . . . ?
C31 C30 C35 C34 2.2(7) . . . . ?
N2 C30 C35 C34 176.0(4) . . . . ?
Ba1 C30 C35 C34 123.5(5) . . . . ?
C31 C30 C35 C39 174.7(5) . . . . ?
N2 C30 C35 C39 -11.5(7) . . . . ?
Ba1 C30 C35 C39 -64.0(5) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
Ba1 C33 C34 C35 -76.7(5) 2_667 . . . ?
C32 C33 C34 Ba1 76.8(4) . . . 2_667 ?
C30 C35 C34 C33 -1.7(8) . . . . ?
C39 C35 C34 C33 -174.2(5) . . . . ?
C30 C35 C34 Ba1 -70.4(5) . . . 2_667 ?
C39 C35 C34 Ba1 117.0(5) . . . 2_667 ?
N1 C26 C27 C28 0.3(8) . . . . ?
C25 C26 C27 C28 -179.7(5) . . . . ?
N2 C28 C27 C26 -3.3(8) . . . . ?
C29 C28 C27 C26 177.3(5) . . . . ?
C34 C35 C39 C41 -32.0(8) . . . . ?
C30 C35 C39 C41 155.6(5) . . . . ?
C34 C35 C39 C40 92.2(6) . . . . ?
C30 C35 C39 C40 -80.2(6) . . . . ?
C12 C7 C8 C9 52.7(7) . . . . ?
C2 C7 C8 C9 -178.6(5) . . . . ?
C32 C31 C36 C38 58.5(7) . . . . ?
C30 C31 C36 C38 -125.8(6) . . . . ?
C32 C31 C36 C37 -63.4(6) . . . . ?
C30 C31 C36 C37 112.2(5) . . . . ?
C11 C10 C9 C8 54.5(8) . . . . ?
C7 C8 C9 C10 -52.9(8) . . . . ?
C9 C10 C11 C12 -56.9(8) . . . . ?
C8 C7 C12 C11 -54.4(7) . . . . ?
C2 C7 C12 C11 177.4(5) . . . . ?
C10 C11 C12 C7 57.3(8) . . . . ?
C56 C55 C54 C53 -1.4(14) . . . . ?
C54 C55 C56 C51 0.5(12) . . . . ?
C52 C51 C56 C55 -0.2(11) . . . . ?
C56 C51 C52 C53 0.9(11) . . . . ?
C51 C52 C53 C54 -1.8(12) . . . . ?
C55 C54 C53 C52 2.1(14) . . . . ?
C48 C49 C50 C48 2.8(14) . . . 2_656 ?
C50 C49 C48 C50 -2.8(14) . . . 2_656 ?
C5 C6 C19 C20 -23(2) . . . . ?
C1 C6 C19 C20 145.4(16) . . . . ?
C5 C6 C19 C24 98.6(17) . . . . ?
C1 C6 C19 C24 -93.2(17) . . . . ?
C21 C20 C19 C6 179.6(17) . . . . ?
C21 C20 C19 C24 60(2) . . . . ?
C6 C19 C24 C23 176.8(16) . . . . ?
C20 C19 C24 C23 -60(2) . . . . ?
C19 C24 C23 C22 58(2) . . . . ?
C24 C23 C22 C21 -58(3) . . . . ?
C23 C22 C21 C20 59(3) . . . . ?
C19 C20 C21 C22 -59(3) . . . . ?
C42 C43 C44 C45 57.7(14) . . . . ?
C43 C44 C45 C46 -56.4(15) . . . . ?
C44 C45 C46 C47 55.5(14) . . . . ?
C42 C47 C46 C45 -54.8(14) . . . . ?
C44 C43 C42 C47 -53.5(12) . . . . ?
C44 C43 C42 C6 178.8(8) . . . . ?
C46 C47 C42 C43 51.6(12) . . . . ?
C46 C47 C42 C6 -178.6(8) . . . . ?
C5 C6 C42 C43 62.7(12) . . . . ?
C1 C6 C42 C43 -115.5(10) . . . . ?
C5 C6 C42 C47 -63.1(12) . . . . ?
C1 C6 C42 C47 118.7(9) . . . . ?
C3 C4 C13 C18 -62.5(6) . . . . ?
C5 C4 C13 C18 117.2(6) . . . . ?
C3 C4 C13 C14 66.0(6) . . . . ?
C5 C4 C13 C14 -114.3(5) . . . . ?
C18 C13 C14 C15 -52.2(8) . . . . ?
C4 C13 C14 C15 179.8(5) . . . . ?
C13 C14 C15 C16 53.7(8) . . . . ?
C14 C15 C16 C17 -56.3(8) . . . . ?
C15 C16 C17 C18 56.0(8) . . . . ?
C14 C13 C18 C17 52.3(8) . . . . ?
C4 C13 C18 C17 -180.0(6) . . . . ?
C16 C17 C18 C13 -53.2(9) . . . . ?

_refine_diff_density_max         3.007
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.118



# start Validation Reply Form
_vrf_TYPE047_cj1696              
;
PROBLEM: _exptl_absorpt_correction_T_min is not of type numb.
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_TYPE048_cj1696              
;
PROBLEM: _exptl_absorpt_correction_T_max is not of type numb.
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT058_cj1696              
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT059_cj1696              
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT331_cj1696              
;
PROBLEM: Small Aver Phenyl C-C Dist C48      --C50_b    .       1.35 Ang.  
RESPONSE: This arises due to a minor component of disorder present for 
a benzene solvate lying on a special position. 
;
_vrf_PLAT971_cj1696              
;
PROBLEM: Check Calcd Resid. Dens.  0.93Ang From Ba1             3.09 eA-3  
RESPONSE: We acknowledge that a large max peak is present near the Ba 
atom, a consequence of the electron rich/heavy atom. As you may note, 
the sample provided was only suitable for synchrotron radiation and an
alternative radiation source could not be used. We find that this model
adequately fits the dataset thus obtained. 
;

# end Validation Reply Form
