# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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#######################################################################

data_janssenm200819_0m
_database_code_depnum_ccdc_archive 'CCDC 2105254'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-14
_audit_creation_method           
;
FinalCif V96 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C49 H50 Ga O P'
_chemical_formula_moiety         'C49 H50 Ga O P'
_chemical_formula_weight         755.58
_exptl_crystal_colour_primary    yellow
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C44(H44), C32(H32), C43(H43), C52(H52), C24(H24), C22(H22),
 C62(H62), C12(H12), C42(H42), C54(H54), C13(H13), C64(H64), C14(H14)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C26(H26A,H26B,H26C), C66(H66A,H66B,H66C), C58(H58A,H58B,
 H58C), C56(H56A,H56B,H56C), C27(H27A,H27B,H27C), C68(H68A,H68B,H68C), C57(H57A,
 H57B,H57C), C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), C67(H67A,H67B,H67C),
 C37(H37A,H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.4559(7)
_cell_length_b                   11.2875(7)
_cell_length_c                   16.7900(10)
_cell_angle_alpha                88.711(2)
_cell_angle_beta                 81.094(3)
_cell_angle_gamma                82.517(3)
_cell_volume                     1941.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.99
_cell_measurement_reflns_used    9835
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      36.38
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0907 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.9201.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.858
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      99.99
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            51824
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9335
_reflns_number_gt                7836
_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    'XS  (Sheldrick, 2008)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0575P)²+4.0052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9335
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.709
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Ga Ga 0.2307 1.6083 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Ga1 Ga 0.68150(3) 0.33155(2) 0.22457(2) 0.00982(9) Uani 1 1 d . . . . .
P2 P 0.78797(9) 0.33741(8) 0.08999(6) 0.0326(2) Uani 1 1 d . . . . .
C10 C 0.7805(2) 0.4014(2) 0.30112(15) 0.0107(5) Uani 1 1 d . . . . .
C21 C 0.6626(3) 0.2311(2) 0.46469(16) 0.0134(5) Uani 1 1 d . . . . .
C40 C 0.5171(2) 0.2596(2) 0.22129(15) 0.0104(5) Uani 1 1 d . . . . .
C45 C 0.3903(2) 0.3236(2) 0.23311(15) 0.0115(5) Uani 1 1 d . . . . .
C20 C 0.7763(2) 0.2299(2) 0.40819(15) 0.0119(5) Uani 1 1 d . . . . .
C60 C 0.3590(2) 0.4541(2) 0.25265(16) 0.0111(5) Uani 1 1 d . . . . .
C41 C 0.5294(2) 0.1385(2) 0.19754(16) 0.0118(5) Uani 1 1 d . . . . .
C11 C 0.8152(2) 0.3455(2) 0.37226(16) 0.0120(5) Uani 1 1 d . . . . .
C35 C 0.8921(3) 0.5827(2) 0.13677(17) 0.0156(5) Uani 1 1 d . . . . .
C38 C 1.0284(3) 0.5190(3) 0.13397(19) 0.0223(6) Uani 1 1 d . . . . .
H38A H 1.075061 0.520382 0.078706 0.033 Uiso 1 1 calc R U . . .
H38B H 1.024379 0.436014 0.151528 0.033 Uiso 1 1 calc R U . . .
H38C H 1.074542 0.559157 0.169864 0.033 Uiso 1 1 calc R U . . .
C25 C 0.8674(3) 0.1263(2) 0.39746(17) 0.0155(5) Uani 1 1 d . . . . .
C34 C 0.8567(3) 0.6457(3) 0.06976(18) 0.0204(6) Uani 1 1 d . . . . .
H34 H 0.918525 0.645079 0.021854 0.024 Uiso 1 1 calc R U . . .
C44 C 0.2818(2) 0.2668(2) 0.22547(17) 0.0141(5) Uani 1 1 d . . . . .
H44 H 0.197134 0.310933 0.234694 0.017 Uiso 1 1 calc R U . . .
C65 C 0.3673(3) 0.5404(2) 0.19051(16) 0.0140(5) Uani 1 1 d . . . . .
C26 C 0.5683(3) 0.3443(3) 0.48107(18) 0.0193(6) Uani 1 1 d . . . . .
H26A H 0.606549 0.399985 0.511577 0.029 Uiso 1 1 calc R U . . .
H26B H 0.486479 0.325102 0.512427 0.029 Uiso 1 1 calc R U . . .
H26C H 0.550857 0.381241 0.429814 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7301(3) 0.0248(3) 0.50051(18) 0.0185(6) Uani 1 1 d . . . . .
C61 C 0.3004(2) 0.4887(2) 0.33079(16) 0.0128(5) Uani 1 1 d . . . . .
C32 C 0.6466(3) 0.7152(2) 0.1429(2) 0.0212(6) Uani 1 1 d . . . . .
H32 H 0.564020 0.762477 0.145396 0.025 Uiso 1 1 calc R U . . .
C66 C 0.2782(3) 0.3969(2) 0.39660(17) 0.0173(5) Uani 1 1 d . . . . .
H66A H 0.200466 0.359792 0.390785 0.026 Uiso 1 1 calc R U . . .
H66B H 0.265422 0.435886 0.449309 0.026 Uiso 1 1 calc R U . . .
H66C H 0.354283 0.335430 0.392413 0.026 Uiso 1 1 calc R U . . .
C43 C 0.2956(3) 0.1471(2) 0.20467(17) 0.0161(5) Uani 1 1 d . . . . .
H43 H 0.221015 0.108865 0.200757 0.019 Uiso 1 1 calc R U . . .
C30 C 0.7986(3) 0.5813(2) 0.20659(16) 0.0123(5) Uani 1 1 d . . . . .
C51 C 0.7218(3) 0.0500(3) 0.09845(17) 0.0178(6) Uani 1 1 d . . . . .
C53 C 0.9021(3) -0.0770(2) 0.14439(18) 0.0177(6) Uani 1 1 d . . . . .
C31 C 0.6782(3) 0.6531(2) 0.21135(18) 0.0158(5) Uani 1 1 d . . . . .
C52 C 0.8435(3) -0.0186(3) 0.08326(18) 0.0200(6) Uani 1 1 d . . . . .
H52 H 0.887836 -0.025611 0.029406 0.024 Uiso 1 1 calc R U . . .
C24 C 0.8425(3) 0.0265(2) 0.44438(19) 0.0195(6) Uani 1 1 d . . . . .
H24 H 0.904639 -0.043269 0.437837 0.023 Uiso 1 1 calc R U . . .
C50 C 0.6590(2) 0.0632(2) 0.17846(16) 0.0122(5) Uani 1 1 d . . . . .
C22 C 0.6405(3) 0.1281(3) 0.50936(17) 0.0165(5) Uani 1 1 d . . . . .
H22 H 0.562373 0.128436 0.546785 0.020 Uiso 1 1 calc R U . . .
C62 C 0.2554(3) 0.6090(2) 0.34683(17) 0.0147(5) Uani 1 1 d . . . . .
H62 H 0.219194 0.632621 0.400399 0.018 Uiso 1 1 calc R U . . .
C12 C 0.8947(3) 0.3974(3) 0.41734(17) 0.0165(5) Uani 1 1 d . . . . .
H12 H 0.917150 0.358251 0.464862 0.020 Uiso 1 1 calc R U . . .
C58 C 0.6306(3) -0.0104(3) 0.32191(18) 0.0201(6) Uani 1 1 d . . . . .
H58A H 0.617775 0.068221 0.347600 0.030 Uiso 1 1 calc R U . . .
H58B H 0.675905 -0.069198 0.355175 0.030 Uiso 1 1 calc R U . . .
H58C H 0.545533 -0.034272 0.316387 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8304(2) 0.5105(2) 0.27866(16) 0.0119(5) Uani 1 1 d . . . . .
C42 C 0.4194(3) 0.0842(2) 0.18971(17) 0.0148(5) Uani 1 1 d . . . . .
H42 H 0.429872 0.002764 0.173877 0.018 Uiso 1 1 calc R U . . .
C55 C 0.7109(3) -0.0043(2) 0.24003(17) 0.0139(5) Uani 1 1 d . . . . .
C56 C 0.6556(3) 0.1033(3) 0.02984(19) 0.0268(7) Uani 1 1 d . . . . .
H56A H 0.719960 0.103037 -0.019270 0.040 Uiso 1 1 calc R U . . .
H56B H 0.616960 0.185621 0.043180 0.040 Uiso 1 1 calc R U . . .
H56C H 0.586924 0.055904 0.021039 0.040 Uiso 1 1 calc R U . . .
C63 C 0.2623(3) 0.6951(2) 0.28623(18) 0.0151(5) Uani 1 1 d . . . . .
C54 C 0.8330(3) -0.0720(2) 0.22203(18) 0.0165(5) Uani 1 1 d . . . . .
H54 H 0.869699 -0.115621 0.263859 0.020 Uiso 1 1 calc R U . . .
C27 C 0.7044(3) -0.0857(3) 0.5492(2) 0.0282(7) Uani 1 1 d . . . . .
H27A H 0.772905 -0.151435 0.531129 0.042 Uiso 1 1 calc R U . . .
H27B H 0.619376 -0.107713 0.541857 0.042 Uiso 1 1 calc R U . . .
H27C H 0.704195 -0.069800 0.606395 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7333(3) 0.7095(3) 0.07097(19) 0.0232(6) Uani 1 1 d . . . . .
C68 C 0.4226(3) 0.5070(3) 0.10415(17) 0.0206(6) Uani 1 1 d . . . . .
H68A H 0.486271 0.435048 0.103281 0.031 Uiso 1 1 calc R U . . .
H68B H 0.465462 0.572856 0.077776 0.031 Uiso 1 1 calc R U . . .
H68C H 0.351703 0.491469 0.075423 0.031 Uiso 1 1 calc R U . . .
C13 C 0.9418(3) 0.5043(3) 0.39487(18) 0.0186(6) Uani 1 1 d . . . . .
H13 H 0.995222 0.538555 0.426576 0.022 Uiso 1 1 calc R U . . .
C64 C 0.3177(3) 0.6591(2) 0.20867(17) 0.0153(5) Uani 1 1 d . . . . .
H64 H 0.321956 0.716968 0.166708 0.018 Uiso 1 1 calc R U . . .
O2 O 1.0060(3) 0.1976(3) 0.1342(2) 0.0596(9) Uani 1 1 d . . . . .
C57 C 1.0377(3) -0.1451(3) 0.1266(2) 0.0244(7) Uani 1 1 d . . . . .
H57A H 1.052742 -0.175851 0.071385 0.037 Uiso 1 1 calc R U . . .
H57B H 1.045907 -0.212016 0.164516 0.037 Uiso 1 1 calc R U . . .
H57C H 1.102371 -0.091668 0.132469 0.037 Uiso 1 1 calc R U . . .
C28 C 0.9910(3) 0.1234(3) 0.3379(2) 0.0240(6) Uani 1 1 d . . . . .
H28A H 0.969353 0.132503 0.283148 0.036 Uiso 1 1 calc R U . . .
H28B H 1.045748 0.046924 0.342355 0.036 Uiso 1 1 calc R U . . .
H28C H 1.038396 0.188891 0.349334 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9094(3) 0.5599(2) 0.32549(18) 0.0176(6) Uani 1 1 d . . . . .
H14 H 0.941410 0.633107 0.309208 0.021 Uiso 1 1 calc R U . . .
C36 C 0.5881(3) 0.6693(3) 0.29079(19) 0.0226(6) Uani 1 1 d . . . . .
H36A H 0.519643 0.736293 0.286544 0.034 Uiso 1 1 calc R U . . .
H36B H 0.637993 0.686109 0.333127 0.034 Uiso 1 1 calc R U . . .
H36C H 0.548017 0.596206 0.304290 0.034 Uiso 1 1 calc R U . . .
C67 C 0.2130(3) 0.8244(3) 0.3053(2) 0.0240(6) Uani 1 1 d . . . . .
H67A H 0.125294 0.843760 0.290905 0.036 Uiso 1 1 calc R U . . .
H67B H 0.271941 0.875315 0.274311 0.036 Uiso 1 1 calc R U . . .
H67C H 0.209642 0.838217 0.363029 0.036 Uiso 1 1 calc R U . . .
C37 C 0.6959(4) 0.7721(3) -0.0040(2) 0.0373(9) Uani 1 1 d . . . . .
H37A H 0.773562 0.798156 -0.036388 0.056 Uiso 1 1 calc R U . . .
H37B H 0.631111 0.841794 0.011377 0.056 Uiso 1 1 calc R U . . .
H37C H 0.658738 0.717008 -0.035528 0.056 Uiso 1 1 calc R U . . .
C1 C 0.9084(4) 0.2580(4) 0.1179(2) 0.0408(9) Uani 1 1 d . . . . .


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
Ga1 P2 2.3629(10) . ?
Ga1 C10 2.004(3) . ?
Ga1 C40 2.003(2) . ?
P2 C1 1.575(5) . ?
C10 C11 1.413(4) . ?
C10 C15 1.420(3) . ?
C21 C20 1.400(4) . ?
C21 C26 1.511(4) . ?
C21 C22 1.394(4) . ?
C40 C45 1.413(3) . ?
C40 C41 1.416(3) . ?
C45 C60 1.500(3) . ?
C45 C44 1.397(4) . ?
C20 C11 1.503(4) . ?
C20 C25 1.405(4) . ?
C60 C65 1.411(4) . ?
C60 C61 1.400(4) . ?
C41 C50 1.496(3) . ?
C41 C42 1.397(4) . ?
C11 C12 1.396(4) . ?
C35 C38 1.505(4) . ?
C35 C34 1.390(4) . ?
C35 C30 1.407(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C25 C24 1.390(4) . ?
C25 C28 1.504(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.391(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.387(4) . ?
C65 C68 1.512(4) . ?
C65 C64 1.395(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 C24 1.390(4) . ?
C23 C22 1.393(4) . ?
C23 C27 1.507(4) . ?
C61 C66 1.510(4) . ?
C61 C62 1.396(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.394(4) . ?
C32 C33 1.390(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C42 1.383(4) . ?
C30 C31 1.397(4) . ?
C30 C15 1.492(4) . ?
C51 C52 1.391(4) . ?
C51 C50 1.403(4) . ?
C51 C56 1.508(4) . ?
C53 C52 1.387(4) . ?
C53 C54 1.388(4) . ?
C53 C57 1.512(4) . ?
C31 C36 1.509(4) . ?
C52 H52 0.9500 . ?
C24 H24 0.9500 . ?
C50 C55 1.405(4) . ?
C22 H22 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.391(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C55 1.501(4) . ?
C15 C14 1.398(4) . ?
C42 H42 0.9500 . ?
C55 C54 1.393(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C63 C64 1.388(4) . ?
C63 C67 1.508(4) . ?
C54 H54 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C33 C37 1.508(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C64 H64 0.9500 . ?
O2 C1 1.215(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C14 H14 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
C10 Ga1 P2 111.76(8) . . ?
C40 Ga1 P2 106.47(8) . . ?
C40 Ga1 C10 141.74(10) . . ?
C1 P2 Ga1 87.69(16) . . ?
C11 C10 Ga1 125.22(18) . . ?
C11 C10 C15 116.9(2) . . ?
C15 C10 Ga1 117.59(18) . . ?
C20 C21 C26 120.7(2) . . ?
C22 C21 C20 119.2(2) . . ?
C22 C21 C26 119.9(2) . . ?
C45 C40 Ga1 124.79(18) . . ?
C45 C40 C41 117.2(2) . . ?
C41 C40 Ga1 117.68(18) . . ?
C40 C45 C60 124.9(2) . . ?
C44 C45 C40 120.7(2) . . ?
C44 C45 C60 114.4(2) . . ?
C21 C20 C11 119.7(2) . . ?
C21 C20 C25 120.2(2) . . ?
C25 C20 C11 118.9(2) . . ?
C65 C60 C45 120.3(2) . . ?
C61 C60 C45 119.1(2) . . ?
C61 C60 C65 119.7(2) . . ?
C40 C41 C50 122.4(2) . . ?
C42 C41 C40 120.9(2) . . ?
C42 C41 C50 116.7(2) . . ?
C10 C11 C20 127.1(2) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 C20 112.5(2) . . ?
C34 C35 C38 120.0(3) . . ?
C34 C35 C30 118.6(3) . . ?
C30 C35 C38 121.4(2) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C20 C25 C28 121.1(3) . . ?
C24 C25 C20 118.6(3) . . ?
C24 C25 C28 120.2(3) . . ?
C35 C34 H34 119.1 . . ?
C35 C34 C33 121.8(3) . . ?
C33 C34 H34 119.1 . . ?
C45 C44 H44 119.4 . . ?
C43 C44 C45 121.2(2) . . ?
C43 C44 H44 119.4 . . ?
C60 C65 C68 121.9(2) . . ?
C64 C65 C60 119.0(2) . . ?
C64 C65 C68 119.0(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C23 C22 117.8(3) . . ?
C24 C23 C27 121.3(3) . . ?
C22 C23 C27 120.9(3) . . ?
C60 C61 C66 120.9(2) . . ?
C62 C61 C60 119.4(2) . . ?
C62 C61 C66 119.6(2) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C33 C32 C31 121.5(3) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C44 C43 H43 120.5 . . ?
C42 C43 C44 119.0(2) . . ?
C42 C43 H43 120.5 . . ?
C35 C30 C15 120.4(2) . . ?
C31 C30 C35 120.3(2) . . ?
C31 C30 C15 119.1(2) . . ?
C52 C51 C50 118.7(3) . . ?
C52 C51 C56 120.5(3) . . ?
C50 C51 C56 120.7(2) . . ?
C52 C53 C54 118.4(3) . . ?
C52 C53 C57 120.7(3) . . ?
C54 C53 C57 120.9(3) . . ?
C32 C31 C30 118.9(3) . . ?
C32 C31 C36 120.6(3) . . ?
C30 C31 C36 120.3(3) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 C51 122.0(3) . . ?
C53 C52 H52 119.0 . . ?
C25 C24 C23 122.5(3) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C51 C50 C41 120.3(2) . . ?
C51 C50 C55 119.9(2) . . ?
C55 C50 C41 119.4(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.6(3) . . ?
C63 C62 H62 119.2 . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
C10 C15 C30 122.9(2) . . ?
C14 C15 C10 121.1(2) . . ?
C14 C15 C30 116.0(2) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(2) . . ?
C43 C42 H42 119.5 . . ?
C50 C55 C58 119.9(2) . . ?
C54 C55 C50 119.0(3) . . ?
C54 C55 C58 120.9(3) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C63 C67 120.4(3) . . ?
C64 C63 C62 118.3(2) . . ?
C64 C63 C67 121.2(3) . . ?
C53 C54 C55 121.5(3) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C33 C37 120.4(3) . . ?
C32 C33 C34 118.4(3) . . ?
C32 C33 C37 121.2(3) . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 H13 120.7 . . ?
C65 C64 H64 119.0 . . ?
C63 C64 C65 121.9(3) . . ?
C63 C64 H64 119.0 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C1 P2 175.5(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
Ga1 C10 C11 C20 -5.5(4) . . . . ?
Ga1 C10 C11 C12 174.1(2) . . . . ?
Ga1 C10 C15 C30 7.6(3) . . . . ?
Ga1 C10 C15 C14 -174.7(2) . . . . ?
Ga1 C40 C45 C60 -2.2(4) . . . . ?
Ga1 C40 C45 C44 176.6(2) . . . . ?
Ga1 C40 C41 C50 2.5(3) . . . . ?
Ga1 C40 C41 C42 -176.6(2) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C10 C15 C14 C13 0.1(4) . . . . ?
C21 C20 C11 C10 -90.9(3) . . . . ?
C21 C20 C11 C12 89.5(3) . . . . ?
C21 C20 C25 C24 -0.5(4) . . . . ?
C21 C20 C25 C28 -179.2(3) . . . . ?
C40 C45 C60 C65 83.9(3) . . . . ?
C40 C45 C60 C61 -107.0(3) . . . . ?
C40 C45 C44 C43 -1.2(4) . . . . ?
C40 C41 C50 C51 -95.6(3) . . . . ?
C40 C41 C50 C55 91.1(3) . . . . ?
C40 C41 C42 C43 0.2(4) . . . . ?
C45 C40 C41 C50 176.4(2) . . . . ?
C45 C40 C41 C42 -2.7(4) . . . . ?
C45 C60 C65 C68 -7.4(4) . . . . ?
C45 C60 C65 C64 169.6(2) . . . . ?
C45 C60 C61 C66 4.8(4) . . . . ?
C45 C60 C61 C62 -171.6(2) . . . . ?
C45 C44 C43 C42 -1.3(4) . . . . ?
C20 C21 C22 C23 1.4(4) . . . . ?
C20 C11 C12 C13 179.9(3) . . . . ?
C20 C25 C24 C23 1.0(4) . . . . ?
C60 C45 C44 C43 177.7(2) . . . . ?
C60 C65 C64 C63 1.0(4) . . . . ?
C60 C61 C62 C63 2.8(4) . . . . ?
C41 C40 C45 C60 -175.6(2) . . . . ?
C41 C40 C45 C44 3.2(4) . . . . ?
C41 C50 C55 C58 6.3(4) . . . . ?
C41 C50 C55 C54 -178.5(2) . . . . ?
C11 C10 C15 C30 -178.0(2) . . . . ?
C11 C10 C15 C14 -0.4(4) . . . . ?
C11 C20 C25 C24 166.3(2) . . . . ?
C11 C20 C25 C28 -12.4(4) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C35 C34 C33 C32 3.6(4) . . . . ?
C35 C34 C33 C37 -177.1(3) . . . . ?
C35 C30 C31 C32 7.2(4) . . . . ?
C35 C30 C31 C36 -168.7(2) . . . . ?
C35 C30 C15 C10 -105.9(3) . . . . ?
C35 C30 C15 C14 76.4(3) . . . . ?
C38 C35 C34 C33 -177.5(3) . . . . ?
C38 C35 C30 C31 172.0(3) . . . . ?
C38 C35 C30 C15 -3.4(4) . . . . ?
C25 C20 C11 C10 102.2(3) . . . . ?
C25 C20 C11 C12 -77.4(3) . . . . ?
C34 C35 C30 C31 -7.4(4) . . . . ?
C34 C35 C30 C15 177.3(2) . . . . ?
C44 C45 C60 C65 -95.0(3) . . . . ?
C44 C45 C60 C61 74.1(3) . . . . ?
C44 C43 C42 C41 1.8(4) . . . . ?
C65 C60 C61 C66 174.0(2) . . . . ?
C65 C60 C61 C62 -2.5(4) . . . . ?
C26 C21 C20 C11 8.9(4) . . . . ?
C26 C21 C20 C25 175.7(3) . . . . ?
C26 C21 C22 C23 -174.9(3) . . . . ?
C61 C60 C65 C68 -176.4(2) . . . . ?
C61 C60 C65 C64 0.6(4) . . . . ?
C61 C62 C63 C64 -1.2(4) . . . . ?
C61 C62 C63 C67 -180.0(3) . . . . ?
C66 C61 C62 C63 -173.7(2) . . . . ?
C30 C35 C34 C33 1.9(4) . . . . ?
C30 C15 C14 C13 177.9(3) . . . . ?
C51 C50 C55 C58 -167.0(3) . . . . ?
C51 C50 C55 C54 8.1(4) . . . . ?
C31 C32 C33 C34 -3.8(4) . . . . ?
C31 C32 C33 C37 176.9(3) . . . . ?
C31 C30 C15 C10 78.7(3) . . . . ?
C31 C30 C15 C14 -99.1(3) . . . . ?
C52 C51 C50 C41 178.6(2) . . . . ?
C52 C51 C50 C55 -8.2(4) . . . . ?
C52 C53 C54 C55 -3.9(4) . . . . ?
C24 C23 C22 C21 -1.0(4) . . . . ?
C50 C41 C42 C43 -178.9(3) . . . . ?
C50 C51 C52 C53 2.1(4) . . . . ?
C50 C55 C54 C53 -2.1(4) . . . . ?
C22 C21 C20 C11 -167.4(2) . . . . ?
C22 C21 C20 C25 -0.6(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C62 C63 C64 C65 -0.7(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C58 C55 C54 C53 173.0(3) . . . . ?
C15 C10 C11 C20 -179.4(2) . . . . ?
C15 C10 C11 C12 0.2(4) . . . . ?
C15 C30 C31 C32 -177.4(2) . . . . ?
C15 C30 C31 C36 6.8(4) . . . . ?
C42 C41 C50 C51 83.5(3) . . . . ?
C42 C41 C50 C55 -89.9(3) . . . . ?
C56 C51 C52 C53 -174.5(3) . . . . ?
C56 C51 C50 C41 -4.7(4) . . . . ?
C56 C51 C50 C55 168.5(3) . . . . ?
C54 C53 C52 C51 3.8(4) . . . . ?
C27 C23 C24 C25 178.6(3) . . . . ?
C27 C23 C22 C21 -179.9(3) . . . . ?
C33 C32 C31 C30 -1.6(4) . . . . ?
C33 C32 C31 C36 174.3(3) . . . . ?
C68 C65 C64 C63 178.1(3) . . . . ?
C57 C53 C52 C51 -176.5(3) . . . . ?
C57 C53 C54 C55 176.5(3) . . . . ?
C28 C25 C24 C23 179.7(3) . . . . ?
C67 C63 C64 C65 178.0(3) . . . . ?

####################################################################### 
# 
# 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_janssenm201214_0m
_database_code_depnum_ccdc_archive 'CCDC 2105256'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;
_smtbx_masks_special_details     ?
_audit_creation_date             2022-01-14
_audit_creation_method           
;
FinalCif V96 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C56 H62 Ga N2 O P'
_chemical_formula_moiety         'C56 H62 Ga N2 O P'
_chemical_formula_weight         879.76
_exptl_crystal_colour_primary    yellow
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37') \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C63) = Uanis(C33)
Uanis(C65) = Uanis(C31)
Uanis(C60) = Uanis(C30)
Uanis(C64) = Uanis(C32)
Uanis(C61) = Uanis(C35)
Uanis(C62) = Uanis(C34)
Uanis(C67) = Uanis(C37')
3. Others
 Fixed Sof: Ga1(0.92) P1(0.92) Ga1'(0.08) P1'(0.08)
4.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C52(H52), C54(H54), C32(H32), C14(H14), C64(H64),
 C44(H44), C13(H13), C62(H62), C34(H34), C22(H22), C12(H12), C24(H24)
4.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C68(H68A,H68B,H68C), C38(H38A,H38B,H38C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C57(H57A,H57B,H57C), C5(H5A,H5B,H5C), C8(H8A,
 H8B,H8C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C27(H27A,H27B,H27C), C37'(H37A,
 H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_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                   11.0545(12)
_cell_length_b                   19.948(2)
_cell_length_c                   22.110(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.272(3)
_cell_angle_gamma                90
_cell_volume                     4824.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    8030
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.84
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0737 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.8495.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            27261
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8489
_reflns_number_gt                6300
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0185P)²+22.3005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8489
_refine_ls_number_parameters     542
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Ga Ga 0.2307 1.6083 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Ga1 Ga 0.51681(6) 0.65991(4) 0.70040(4) 0.01645(17) Uani 0.92 1 d . . P A 1
P1 P 0.48373(12) 0.58925(7) 0.61135(7) 0.0216(3) Uani 0.92 1 d . . P A 1
O1 O 0.5489(3) 0.71614(17) 0.62953(16) 0.0258(8) Uani 1 1 d . . . A 1
N2 N 0.5698(4) 0.6485(2) 0.48100(19) 0.0278(10) Uani 1 1 d . . . . .
C42 C 0.1470(4) 0.7321(3) 0.6900(2) 0.0244(11) Uani 1 1 d . . . . .
H42 H 0.069624 0.716484 0.670955 0.029 Uiso 1 1 calc R U . . .
C43 C 0.1565(4) 0.7953(3) 0.7160(2) 0.0280(12) Uani 1 1 d . . . . .
H43 H 0.086736 0.823399 0.714380 0.034 Uiso 1 1 calc R U . . .
C41 C 0.2490(4) 0.6911(2) 0.6912(2) 0.0200(11) Uani 1 1 d . . . . .
C50 C 0.2202(4) 0.6238(2) 0.6631(2) 0.0177(11) Uani 1 1 d . . . . .
C52 C 0.1630(4) 0.5089(3) 0.6760(3) 0.0316(13) Uani 1 1 d . . . . .
H52 H 0.152113 0.472441 0.702235 0.038 Uiso 1 1 calc R U . . .
C31 C 0.8258(4) 0.6707(3) 0.6176(2) 0.0322(10) Uani 1 1 d . . . . .
C51 C 0.2030(4) 0.5701(3) 0.7010(2) 0.0246(12) Uani 1 1 d . . . . .
C40 C 0.3669(4) 0.7116(2) 0.7188(2) 0.0206(11) Uani 1 1 d . . . . .
N1 N 0.5324(4) 0.7503(2) 0.5042(2) 0.0358(11) Uani 1 1 d . . . . .
C45 C 0.3730(4) 0.7752(2) 0.7461(2) 0.0213(11) Uani 1 1 d . . . . .
C30 C 0.8071(4) 0.6920(3) 0.6760(2) 0.0247(8) Uani 1 1 d . . . . .
C1 C 0.5270(4) 0.6667(3) 0.5895(2) 0.0273(12) Uani 1 1 d . . . A 1
C54 C 0.1543(5) 0.5539(3) 0.5761(3) 0.0350(14) Uani 1 1 d . . . . .
H54 H 0.138049 0.548177 0.533054 0.042 Uiso 1 1 calc R U . . .
C53 C 0.1389(5) 0.5002(3) 0.6136(3) 0.0376(15) Uani 1 1 d . . . . .
C10 C 0.6789(4) 0.6282(3) 0.7467(2) 0.0225(11) Uani 1 1 d . . . . .
C32 C 0.8442(5) 0.7190(3) 0.5746(3) 0.0393(11) Uani 1 1 d . . . . .
H32 H 0.853431 0.705021 0.534439 0.047 Uiso 1 1 calc R U . . .
C55 C 0.1931(4) 0.6167(3) 0.5997(2) 0.0271(12) Uani 1 1 d . . . . .
C61 C 0.5176(4) 0.7857(3) 0.8432(2) 0.0295(9) Uani 1 1 d . . . . .
C14 C 0.8993(5) 0.6090(3) 0.7482(3) 0.0330(13) Uani 1 1 d . . . . .
H14 H 0.972817 0.619828 0.732752 0.040 Uiso 1 1 calc R U . . .
C36 C 0.8329(5) 0.5975(4) 0.6031(3) 0.0533(19) Uani 1 1 d . . . . .
H36A H 0.911523 0.579463 0.622461 0.080 Uiso 1 1 calc R U . . .
H36B H 0.825592 0.591495 0.558716 0.080 Uiso 1 1 calc R U . . .
H36C H 0.766236 0.573578 0.618597 0.080 Uiso 1 1 calc R U . . .
C63 C 0.6740(5) 0.8726(3) 0.8565(3) 0.0426(11) Uani 1 1 d . . . . .
C56 C 0.2222(4) 0.5792(3) 0.7694(2) 0.0335(14) Uani 1 1 d . . . . .
H56A H 0.308343 0.589441 0.783418 0.050 Uiso 1 1 calc R U . . .
H56B H 0.199613 0.537840 0.788920 0.050 Uiso 1 1 calc R U . . .
H56C H 0.171080 0.616181 0.780225 0.050 Uiso 1 1 calc R U . . .
C64 C 0.6373(5) 0.8925(3) 0.7967(2) 0.0393(11) Uani 1 1 d . . . . .
H64 H 0.675758 0.930118 0.781272 0.047 Uiso 1 1 calc R U . . .
C60 C 0.4852(4) 0.8051(3) 0.7822(2) 0.0247(8) Uani 1 1 d . . . . .
C35 C 0.8184(4) 0.7593(3) 0.6916(2) 0.0295(9) Uani 1 1 d . . . . .
C25 C 0.5726(5) 0.5772(3) 0.8835(3) 0.0315(13) Uani 1 1 d . . . . .
C2 C 0.5421(4) 0.6878(3) 0.5264(2) 0.0258(12) Uani 1 1 d . . . . .
C44 C 0.2691(4) 0.8165(3) 0.7442(2) 0.0258(12) Uani 1 1 d . . . . .
H44 H 0.276872 0.859590 0.762650 0.031 Uiso 1 1 calc R U . . .
C13 C 0.9027(5) 0.5617(3) 0.7935(3) 0.0400(15) Uani 1 1 d . . . . .
H13 H 0.976844 0.539794 0.809236 0.048 Uiso 1 1 calc R U . . .
C65 C 0.5457(4) 0.8591(3) 0.7585(2) 0.0322(10) Uani 1 1 d . . . . .
C33 C 0.8492(5) 0.7848(3) 0.5877(3) 0.0426(11) Uani 1 1 d . . . . .
C62 C 0.6143(5) 0.8179(3) 0.8785(3) 0.0394(11) Uani 1 1 d . . . . .
H62 H 0.640744 0.802278 0.918875 0.047 Uiso 1 1 calc R U . . .
C58 C 0.2032(5) 0.6752(3) 0.5581(2) 0.0396(15) Uani 1 1 d . . . . .
H58A H 0.127906 0.701806 0.554531 0.059 Uiso 1 1 calc R U . . .
H58B H 0.215462 0.658909 0.517649 0.059 Uiso 1 1 calc R U . . .
H58C H 0.272749 0.703247 0.575019 0.059 Uiso 1 1 calc R U . . .
C34 C 0.8376(5) 0.8058(3) 0.6467(3) 0.0394(11) Uani 1 1 d . . . . .
H34 H 0.842748 0.852178 0.656456 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5776(4) 0.6883(3) 0.4293(2) 0.0343(14) Uani 1 1 d . . . . .
C21 C 0.5071(4) 0.5022(3) 0.8000(3) 0.0297(13) Uani 1 1 d . . . . .
C20 C 0.5813(4) 0.5552(3) 0.8245(2) 0.0258(12) Uani 1 1 d . . . . .
C26 C 0.5165(5) 0.4730(3) 0.7387(3) 0.0397(15) Uani 1 1 d . . . . .
H26A H 0.455734 0.494128 0.707885 0.060 Uiso 1 1 calc R U . . .
H26B H 0.501415 0.424644 0.739426 0.060 Uiso 1 1 calc R U . . .
H26C H 0.598612 0.481187 0.728419 0.060 Uiso 1 1 calc R U . . .
C11 C 0.6859(4) 0.5792(3) 0.7931(2) 0.0248(12) Uani 1 1 d . . . . .
C15 C 0.7914(4) 0.6419(3) 0.7239(2) 0.0252(12) Uani 1 1 d . . . . .
C28 C 0.6613(5) 0.6283(3) 0.9142(3) 0.0421(15) Uani 1 1 d . . . . .
H28A H 0.740530 0.606854 0.927297 0.063 Uiso 1 1 calc R U . . .
H28B H 0.629714 0.646767 0.949922 0.063 Uiso 1 1 calc R U . . .
H28C H 0.671373 0.664503 0.885404 0.063 Uiso 1 1 calc R U . . .
C68 C 0.5144(5) 0.8789(3) 0.6928(3) 0.0408(15) Uani 1 1 d . . . B 1
H68A H 0.437147 0.903757 0.687171 0.061 Uiso 1 1 calc R U . B 1
H68B H 0.506102 0.838606 0.667231 0.061 Uiso 1 1 calc R U . B 1
H68C H 0.579543 0.907329 0.681140 0.061 Uiso 1 1 calc R U . B 1
C22 C 0.4226(5) 0.4748(3) 0.8354(3) 0.0380(15) Uani 1 1 d . . . . .
H22 H 0.372894 0.438286 0.819271 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7956(5) 0.5471(3) 0.8152(3) 0.0335(13) Uani 1 1 d . . . . .
H12 H 0.796044 0.514235 0.846322 0.040 Uiso 1 1 calc R U . . .
C38 C 0.8206(5) 0.7802(3) 0.7565(3) 0.0437(16) Uani 1 1 d . . . . .
H38A H 0.743312 0.767694 0.770309 0.066 Uiso 1 1 calc R U . . .
H38B H 0.831465 0.828934 0.759800 0.066 Uiso 1 1 calc R U . . .
H38C H 0.888473 0.757866 0.782131 0.066 Uiso 1 1 calc R U . . .
C66 C 0.4421(5) 0.7350(3) 0.8713(3) 0.0361(14) Uani 1 1 d . . . . .
H66A H 0.358755 0.752125 0.870346 0.054 Uiso 1 1 calc R U . . .
H66B H 0.478453 0.726927 0.913809 0.054 Uiso 1 1 calc R U . . .
H66C H 0.439970 0.693004 0.848272 0.054 Uiso 1 1 calc R U . . .
C3 C 0.5552(5) 0.7513(3) 0.4445(3) 0.0394(15) Uani 1 1 d . . . . .
C23 C 0.4097(5) 0.4989(3) 0.8921(3) 0.0380(15) Uani 1 1 d . . . . .
C67 C 0.7765(6) 0.9082(4) 0.8968(3) 0.0647(15) Uani 1 1 d . . . . .
H67A H 0.824303 0.934560 0.871331 0.097 Uiso 1 1 calc R U . . .
H67B H 0.829565 0.874978 0.920111 0.097 Uiso 1 1 calc R U . . .
H67C H 0.741911 0.937969 0.925135 0.097 Uiso 1 1 calc R U . . .
C24 C 0.4865(5) 0.5501(3) 0.9154(3) 0.0403(15) Uani 1 1 d . . . . .
H24 H 0.479601 0.567136 0.954910 0.048 Uiso 1 1 calc R U . . .
C57 C 0.0885(6) 0.4343(3) 0.5857(3) 0.0561(19) Uani 1 1 d . . . . .
H57A H 0.110093 0.397834 0.614987 0.084 Uiso 1 1 calc R U . . .
H57B H 0.123571 0.425301 0.548277 0.084 Uiso 1 1 calc R U . . .
H57C H -0.000682 0.437343 0.575965 0.084 Uiso 1 1 calc R U . . .
C5 C 0.4973(7) 0.8096(3) 0.5372(3) 0.058(2) Uani 1 1 d . . . C 1
H5A H 0.432534 0.797367 0.561077 0.087 Uiso 1 1 calc R U . C 1
H5B H 0.467524 0.844715 0.507785 0.087 Uiso 1 1 calc R U . C 1
H5C H 0.568516 0.826139 0.564661 0.087 Uiso 1 1 calc R U . C 1
C8 C 0.5871(5) 0.5767(3) 0.4813(3) 0.0399(15) Uani 1 1 d . . . . .
H8A H 0.616442 0.561678 0.523028 0.060 Uiso 1 1 calc R U . . .
H8B H 0.647315 0.565049 0.454562 0.060 Uiso 1 1 calc R U . . .
H8C H 0.509154 0.554705 0.466508 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5497(7) 0.8137(4) 0.4073(3) 0.063(2) Uani 1 1 d . . . . .
H6A H 0.465687 0.830734 0.400726 0.095 Uiso 1 1 calc R U . . .
H6B H 0.576020 0.803964 0.367729 0.095 Uiso 1 1 calc R U . . .
H6C H 0.603889 0.847567 0.428906 0.095 Uiso 1 1 calc R U . . .
C7 C 0.6061(5) 0.6597(4) 0.3714(3) 0.0529(18) Uani 1 1 d . . . . .
H7A H 0.686894 0.638513 0.378352 0.079 Uiso 1 1 calc R U . . .
H7B H 0.606003 0.695503 0.341014 0.079 Uiso 1 1 calc R U . . .
H7C H 0.544342 0.626113 0.356301 0.079 Uiso 1 1 calc R U . . .
C27 C 0.3134(6) 0.4693(4) 0.9263(3) 0.069(2) Uani 1 1 d . . . . .
H27A H 0.235246 0.492076 0.913771 0.103 Uiso 1 1 calc R U . . .
H27B H 0.338166 0.475207 0.970310 0.103 Uiso 1 1 calc R U . . .
H27C H 0.304272 0.421371 0.916895 0.103 Uiso 1 1 calc R U . . .
C37' C 0.8737(6) 0.8351(4) 0.5401(3) 0.0647(15) Uani 1 1 d . U . D -1
H37A H 0.822774 0.824704 0.501201 0.097 Uiso 1 1 calc R U . D -1
H37B H 0.960161 0.833114 0.534763 0.097 Uiso 1 1 calc R U . D -1
H37C H 0.854250 0.880234 0.553331 0.097 Uiso 1 1 calc R U . D -1
Ga1' Ga 0.5301(9) 0.6946(5) 0.6987(5) 0.023(2) Uani 0.08 1 d . . P A 2
P1' P 0.5556(18) 0.7764(11) 0.6245(9) 0.039(5) Uani 0.08 1 d . . P A 2


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
Ga1 P1 2.4063(17) . ?
Ga1 O1 2.000(3) . ?
Ga1 C40 2.042(5) . ?
Ga1 C1 2.475(5) . ?
Ga1 C10 2.032(5) . ?
P1 C1 1.708(6) . ?
O1 C1 1.324(6) . ?
N2 C2 1.344(6) . ?
N2 C4 1.404(7) . ?
N2 C8 1.445(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(7) . ?
C42 C41 1.389(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(7) . ?
C41 C50 1.494(7) . ?
C41 C40 1.417(6) . ?
C50 C51 1.390(7) . ?
C50 C55 1.398(7) . ?
C52 H52 0.9500 . ?
C52 C51 1.386(7) . ?
C52 C53 1.378(8) . ?
C31 C30 1.402(7) . ?
C31 C32 1.389(8) . ?
C31 C36 1.501(9) . ?
C51 C56 1.506(7) . ?
C40 C45 1.403(7) . ?
C40 Ga1' 1.948(11) . ?
N1 C2 1.339(7) . ?
N1 C3 1.378(7) . ?
N1 C5 1.470(8) . ?
C45 C60 1.499(7) . ?
C45 C44 1.409(7) . ?
C30 C35 1.387(7) . ?
C30 C15 1.484(7) . ?
C1 C2 1.489(7) . ?
C54 H54 0.9500 . ?
C54 C53 1.380(8) . ?
C54 C55 1.400(8) . ?
C53 C57 1.523(8) . ?
C10 C11 1.409(7) . ?
C10 C15 1.435(7) . ?
C10 Ga1' 2.255(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.343(9) . ?
C55 C58 1.500(8) . ?
C61 C60 1.398(7) . ?
C61 C62 1.388(7) . ?
C61 C66 1.502(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.373(8) . ?
C14 C15 1.398(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C63 C64 1.385(8) . ?
C63 C62 1.398(8) . ?
C63 C67 1.514(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C65 1.392(7) . ?
C60 C65 1.407(7) . ?
C35 C34 1.397(8) . ?
C35 C38 1.492(8) . ?
C25 C20 1.392(7) . ?
C25 C28 1.507(8) . ?
C25 C24 1.375(8) . ?
C44 H44 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.372(7) . ?
C65 C68 1.497(7) . ?
C33 C34 1.393(8) . ?
C33 C37' 1.508(9) . ?
C62 H62 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C34 H34 0.9500 . ?
C4 C3 1.334(8) . ?
C4 C7 1.477(8) . ?
C21 C20 1.399(7) . ?
C21 C26 1.493(8) . ?
C21 C22 1.411(8) . ?
C20 C11 1.511(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 C12 1.396(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.369(8) . ?
C12 H12 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C3 C6 1.489(9) . ?
C23 C24 1.379(9) . ?
C23 C27 1.512(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C24 H24 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C37' H37A 0.9800 . ?
C37' H37B 0.9800 . ?
C37' H37C 0.9800 . ?
Ga1' P1' 2.36(2) . ?

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
P1 Ga1 C1 40.94(13) . . ?
O1 Ga1 P1 73.18(11) . . ?
O1 Ga1 C40 96.52(17) . . ?
O1 Ga1 C1 32.25(16) . . ?
O1 Ga1 C10 109.07(17) . . ?
C40 Ga1 P1 115.25(14) . . ?
C40 Ga1 C1 108.89(18) . . ?
C10 Ga1 P1 104.42(14) . . ?
C10 Ga1 C40 137.62(19) . . ?
C10 Ga1 C1 110.73(18) . . ?
C1 P1 Ga1 71.69(18) . . ?
C1 O1 Ga1 94.0(3) . . ?
C2 N2 C4 109.0(5) . . ?
C2 N2 C8 128.3(5) . . ?
C4 N2 C8 122.7(5) . . ?
C43 C42 H42 119.5 . . ?
C43 C42 C41 121.1(5) . . ?
C41 C42 H42 119.5 . . ?
C42 C43 H43 120.7 . . ?
C44 C43 C42 118.6(5) . . ?
C44 C43 H43 120.7 . . ?
C42 C41 C50 113.4(4) . . ?
C42 C41 C40 122.1(5) . . ?
C40 C41 C50 124.5(4) . . ?
C51 C50 C41 118.7(4) . . ?
C51 C50 C55 119.9(5) . . ?
C55 C50 C41 120.7(4) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C53 C52 C51 121.1(5) . . ?
C30 C31 C36 120.7(5) . . ?
C32 C31 C30 118.5(6) . . ?
C32 C31 C36 120.7(5) . . ?
C50 C51 C56 120.1(5) . . ?
C52 C51 C50 120.0(5) . . ?
C52 C51 C56 119.9(5) . . ?
C41 C40 Ga1 119.4(4) . . ?
C41 C40 Ga1' 132.6(5) . . ?
C45 C40 Ga1 123.5(3) . . ?
C45 C40 C41 115.5(4) . . ?
C45 C40 Ga1' 105.4(4) . . ?
C2 N1 C3 110.4(5) . . ?
C2 N1 C5 125.4(5) . . ?
C3 N1 C5 124.1(5) . . ?
C40 C45 C60 125.0(4) . . ?
C40 C45 C44 121.8(4) . . ?
C44 C45 C60 113.1(4) . . ?
C31 C30 C15 120.1(5) . . ?
C35 C30 C31 120.0(5) . . ?
C35 C30 C15 119.4(5) . . ?
P1 C1 Ga1 67.37(18) . . ?
O1 C1 Ga1 53.7(2) . . ?
O1 C1 P1 121.1(4) . . ?
O1 C1 C2 112.4(5) . . ?
C2 C1 Ga1 166.1(4) . . ?
C2 C1 P1 126.5(4) . . ?
C53 C54 H54 119.0 . . ?
C53 C54 C55 121.9(5) . . ?
C55 C54 H54 119.0 . . ?
C52 C53 C54 118.6(5) . . ?
C52 C53 C57 121.4(6) . . ?
C54 C53 C57 119.8(6) . . ?
C11 C10 Ga1 122.3(3) . . ?
C11 C10 C15 115.3(4) . . ?
C11 C10 Ga1' 135.2(4) . . ?
C15 C10 Ga1 120.6(4) . . ?
C15 C10 Ga1' 109.5(4) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.3(6) . . ?
C33 C32 H32 118.8 . . ?
C50 C55 C54 118.3(5) . . ?
C50 C55 C58 120.8(5) . . ?
C54 C55 C58 120.9(5) . . ?
C60 C61 C66 120.4(5) . . ?
C62 C61 C60 119.0(5) . . ?
C62 C61 C66 120.4(5) . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.3(5) . . ?
C15 C14 H14 118.9 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C64 C63 C62 117.9(6) . . ?
C64 C63 C67 121.3(6) . . ?
C62 C63 C67 120.8(5) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C63 C64 H64 119.0 . . ?
C63 C64 C65 122.0(6) . . ?
C65 C64 H64 119.0 . . ?
C61 C60 C45 118.7(4) . . ?
C61 C60 C65 120.0(5) . . ?
C65 C60 C45 120.5(4) . . ?
C30 C35 C34 119.0(5) . . ?
C30 C35 C38 119.8(5) . . ?
C34 C35 C38 121.0(5) . . ?
C20 C25 C28 120.5(5) . . ?
C24 C25 C20 120.2(5) . . ?
C24 C25 C28 119.2(5) . . ?
N2 C2 C1 127.1(5) . . ?
N1 C2 N2 106.5(5) . . ?
N1 C2 C1 126.4(5) . . ?
C43 C44 C45 120.9(5) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C14 C13 H13 121.1 . . ?
C12 C13 C14 117.9(5) . . ?
C12 C13 H13 121.1 . . ?
C64 C65 C60 118.9(5) . . ?
C64 C65 C68 120.6(5) . . ?
C60 C65 C68 120.5(5) . . ?
C32 C33 C34 119.3(6) . . ?
C32 C33 C37' 120.3(6) . . ?
C34 C33 C37' 120.3(6) . . ?
C61 C62 C63 121.9(5) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.6(6) . . ?
C33 C34 H34 119.7 . . ?
N2 C4 C7 122.3(6) . . ?
C3 C4 N2 107.0(5) . . ?
C3 C4 C7 130.7(6) . . ?
C20 C21 C26 122.2(5) . . ?
C20 C21 C22 118.4(5) . . ?
C22 C21 C26 119.4(5) . . ?
C25 C20 C21 119.0(5) . . ?
C25 C20 C11 119.5(5) . . ?
C21 C20 C11 120.4(5) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C11 C20 126.0(4) . . ?
C12 C11 C10 121.8(5) . . ?
C12 C11 C20 112.1(5) . . ?
C10 C15 C30 125.1(4) . . ?
C14 C15 C30 114.1(4) . . ?
C14 C15 C10 120.7(5) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.4(5) . . ?
C23 C22 H22 118.8 . . ?
C13 C12 C11 122.0(5) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1 C3 C6 122.8(6) . . ?
C4 C3 N1 107.1(5) . . ?
C4 C3 C6 130.1(6) . . ?
C22 C23 C24 117.6(5) . . ?
C22 C23 C27 119.6(6) . . ?
C24 C23 C27 122.8(6) . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C25 C24 C23 122.2(6) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C37' H37A 109.5 . . ?
C33 C37' H37B 109.5 . . ?
C33 C37' H37C 109.5 . . ?
H37A C37' H37B 109.5 . . ?
H37A C37' H37C 109.5 . . ?
H37B C37' H37C 109.5 . . ?
C40 Ga1' C10 129.2(6) . . ?
C40 Ga1' P1' 104.2(6) . . ?
C10 Ga1' P1' 125.5(7) . . ?

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
Ga1 P1 C1 O1 -1.4(3) . . . . ?
Ga1 P1 C1 C2 -180.0(4) . . . . ?
Ga1 O1 C1 P1 1.6(4) . . . . ?
Ga1 O1 C1 C2 -179.7(3) . . . . ?
Ga1 C40 C45 C60 -19.5(7) . . . . ?
Ga1 C40 C45 C44 163.6(4) . . . . ?
Ga1 C1 C2 N2 153.3(12) . . . . ?
Ga1 C1 C2 N1 -25.6(17) . . . . ?
Ga1 C10 C11 C20 -14.5(7) . . . . ?
Ga1 C10 C11 C12 165.7(4) . . . . ?
Ga1 C10 C15 C30 15.7(7) . . . . ?
Ga1 C10 C15 C14 -166.8(4) . . . . ?
P1 C1 C2 N2 -26.9(7) . . . . ?
P1 C1 C2 N1 154.2(4) . . . . ?
O1 C1 C2 N2 154.4(5) . . . . ?
O1 C1 C2 N1 -24.5(7) . . . . ?
N2 C4 C3 N1 -0.8(6) . . . . ?
N2 C4 C3 C6 -179.0(6) . . . . ?
C42 C43 C44 C45 0.7(8) . . . . ?
C42 C41 C50 C51 -96.7(5) . . . . ?
C42 C41 C50 C55 73.9(6) . . . . ?
C42 C41 C40 Ga1 -164.6(4) . . . . ?
C42 C41 C40 C45 1.7(7) . . . . ?
C42 C41 C40 Ga1' -145.3(6) . . . . ?
C43 C42 C41 C50 177.7(5) . . . . ?
C43 C42 C41 C40 -0.1(8) . . . . ?
C41 C42 C43 C44 -1.1(8) . . . . ?
C41 C50 C51 C52 172.9(4) . . . . ?
C41 C50 C51 C56 -4.3(6) . . . . ?
C41 C50 C55 C54 -173.4(4) . . . . ?
C41 C50 C55 C58 5.5(7) . . . . ?
C41 C40 C45 C60 174.9(4) . . . . ?
C41 C40 C45 C44 -2.1(7) . . . . ?
C50 C41 C40 Ga1 17.8(6) . . . . ?
C50 C41 C40 C45 -176.0(4) . . . . ?
C50 C41 C40 Ga1' 37.1(8) . . . . ?
C31 C30 C35 C34 5.7(7) . . . . ?
C31 C30 C35 C38 -169.1(5) . . . . ?
C31 C30 C15 C10 -108.8(6) . . . . ?
C31 C30 C15 C14 73.5(6) . . . . ?
C31 C32 C33 C34 1.0(8) . . . . ?
C31 C32 C33 C37' 177.8(5) . . . . ?
C51 C50 C55 C54 -2.9(7) . . . . ?
C51 C50 C55 C58 176.0(4) . . . . ?
C51 C52 C53 C54 -0.5(8) . . . . ?
C51 C52 C53 C57 -176.7(5) . . . . ?
C40 C41 C50 C51 81.1(6) . . . . ?
C40 C41 C50 C55 -108.3(5) . . . . ?
C40 C45 C60 C61 -80.2(6) . . . . ?
C40 C45 C60 C65 109.6(6) . . . . ?
C40 C45 C44 C43 1.0(8) . . . . ?
C45 C60 C65 C64 169.9(5) . . . . ?
C45 C60 C65 C68 -11.8(8) . . . . ?
C30 C31 C32 C33 2.6(8) . . . . ?
C30 C35 C34 C33 -2.1(8) . . . . ?
C53 C52 C51 C50 -0.5(7) . . . . ?
C53 C52 C51 C56 176.7(5) . . . . ?
C53 C54 C55 C50 1.9(7) . . . . ?
C53 C54 C55 C58 -177.0(5) . . . . ?
C10 C11 C12 C13 0.4(9) . . . . ?
C32 C31 C30 C35 -6.0(7) . . . . ?
C32 C31 C30 C15 -177.9(4) . . . . ?
C32 C33 C34 C35 -1.3(8) . . . . ?
C55 C50 C51 C52 2.2(7) . . . . ?
C55 C50 C51 C56 -175.0(4) . . . . ?
C55 C54 C53 C52 -0.2(8) . . . . ?
C55 C54 C53 C57 176.0(5) . . . . ?
C61 C60 C65 C64 -0.2(8) . . . . ?
C61 C60 C65 C68 178.1(5) . . . . ?
C14 C13 C12 C11 -0.6(9) . . . . ?
C36 C31 C30 C35 170.6(5) . . . . ?
C36 C31 C30 C15 -1.2(7) . . . . ?
C36 C31 C32 C33 -174.0(5) . . . . ?
C63 C64 C65 C60 2.7(9) . . . . ?
C63 C64 C65 C68 -175.6(6) . . . . ?
C64 C63 C62 C61 -2.7(9) . . . . ?
C60 C45 C44 C43 -176.3(5) . . . . ?
C60 C61 C62 C63 5.1(9) . . . . ?
C35 C30 C15 C10 79.3(6) . . . . ?
C35 C30 C15 C14 -98.4(6) . . . . ?
C25 C20 C11 C10 -104.0(6) . . . . ?
C25 C20 C11 C12 75.8(6) . . . . ?
C2 N2 C4 C3 0.4(6) . . . . ?
C2 N2 C4 C7 -179.6(5) . . . . ?
C2 N1 C3 C4 0.9(6) . . . . ?
C2 N1 C3 C6 179.3(6) . . . . ?
C44 C45 C60 C61 96.9(6) . . . . ?
C44 C45 C60 C65 -73.3(6) . . . . ?
C13 C14 C15 C30 179.1(5) . . . . ?
C13 C14 C15 C10 1.3(8) . . . . ?
C62 C61 C60 C45 -173.9(5) . . . . ?
C62 C61 C60 C65 -3.6(8) . . . . ?
C62 C63 C64 C65 -1.3(9) . . . . ?
C4 N2 C2 N1 0.1(5) . . . . ?
C4 N2 C2 C1 -178.9(4) . . . . ?
C21 C20 C11 C10 88.1(7) . . . . ?
C21 C20 C11 C12 -92.1(6) . . . . ?
C21 C22 C23 C24 -2.6(8) . . . . ?
C21 C22 C23 C27 177.2(5) . . . . ?
C20 C25 C24 C23 2.9(8) . . . . ?
C20 C21 C22 C23 0.9(8) . . . . ?
C20 C11 C12 C13 -179.4(5) . . . . ?
C26 C21 C20 C25 -176.1(5) . . . . ?
C26 C21 C20 C11 -8.2(8) . . . . ?
C26 C21 C22 C23 179.7(5) . . . . ?
C11 C10 C15 C30 -178.9(5) . . . . ?
C11 C10 C15 C14 -1.4(7) . . . . ?
C15 C30 C35 C34 177.7(4) . . . . ?
C15 C30 C35 C38 2.8(7) . . . . ?
C15 C10 C11 C20 -179.6(5) . . . . ?
C15 C10 C11 C12 0.6(7) . . . . ?
C15 C14 C13 C12 -0.3(9) . . . . ?
C28 C25 C20 C21 172.5(5) . . . . ?
C28 C25 C20 C11 4.5(7) . . . . ?
C28 C25 C24 C23 -174.2(5) . . . . ?
C22 C21 C20 C25 2.6(7) . . . . ?
C22 C21 C20 C11 170.6(5) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
C38 C35 C34 C33 172.7(5) . . . . ?
C66 C61 C60 C45 1.0(8) . . . . ?
C66 C61 C60 C65 171.2(5) . . . . ?
C66 C61 C62 C63 -169.7(6) . . . . ?
C3 N1 C2 N2 -0.6(6) . . . . ?
C3 N1 C2 C1 178.5(5) . . . . ?
C67 C63 C64 C65 178.1(6) . . . . ?
C67 C63 C62 C61 177.9(6) . . . . ?
C24 C25 C20 C21 -4.5(8) . . . . ?
C24 C25 C20 C11 -172.5(5) . . . . ?
C5 N1 C2 N2 176.9(5) . . . . ?
C5 N1 C2 C1 -4.0(9) . . . . ?
C5 N1 C3 C4 -176.7(6) . . . . ?
C5 N1 C3 C6 1.7(9) . . . . ?
C8 N2 C2 N1 -178.4(5) . . . . ?
C8 N2 C2 C1 2.6(8) . . . . ?
C8 N2 C4 C3 179.0(5) . . . . ?
C8 N2 C4 C7 -1.0(7) . . . . ?
C7 C4 C3 N1 179.3(5) . . . . ?
C7 C4 C3 C6 1.1(11) . . . . ?
C27 C23 C24 C25 -179.1(6) . . . . ?
C37' C33 C34 C35 -178.1(5) . . . . ?
Ga1' C40 C45 C60 -29.8(6) . . . . ?
Ga1' C40 C45 C44 153.3(5) . . . . ?
Ga1' C10 C11 C20 2.0(9) . . . . ?
Ga1' C10 C11 C12 -177.8(5) . . . . ?
Ga1' C10 C15 C30 -0.1(7) . . . . ?
Ga1' C10 C15 C14 177.4(5) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 104.4 33.6 ?
2 0.500 0.000 0.500 104.4 33.6 ?

####################################################################### 
# 
# 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_duvinaged190507_0m
_database_code_depnum_ccdc_archive 'CCDC 2105255'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-14
_audit_creation_method           
;
FinalCif V96 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C49 H50 In O P'
_chemical_formula_moiety         'C49 H50 In O P'
_chemical_formula_weight         800.68
_exptl_crystal_colour_primary    yellow
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C32(H32), C54(H54), C14(H14), C42(H42), C52(H52), C13(H13),
 C44(H44), C64(H64), C43(H43), C12(H12), C24(H24), C62(H62), C34(H34)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C58(H58A,H58B,H58C), C56(H56A,H56B,H56C), C36(H36A,H36B,
 H36C), C38(H38A,H38B,H38C), C27(H27A,H27B,H27C), C68(H68A,H68B,H68C), C28(H28A,
 H28B,H28C), C66(H66A,H66B,H66C), C37(H37A,H37B,H37C), C57(H57A,H57B,H57C),
 C67(H67A,H67B,H67C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.6724(3)
_cell_length_b                   11.2002(4)
_cell_length_c                   16.8476(5)
_cell_angle_alpha                88.6950(10)
_cell_angle_beta                 80.3120(10)
_cell_angle_gamma                81.7330(10)
_cell_volume                     1964.49(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9673
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      33.12
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6976
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1031 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.9345.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.954
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            122750
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         33.281
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15094
_reflns_number_gt                13210
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0246P)²+1.5501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15094
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
In In -0.7276 1.3100 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
In1 In 0.31784(2) 0.66940(2) 0.77618(2) 0.00999(2) Uani 1 1 d . . . . .
P1 P 0.19911(4) 0.66474(3) 0.92216(2) 0.01781(7) Uani 1 1 d . . . . .
O1 O -0.01050(12) 0.80702(12) 0.87005(9) 0.0341(3) Uani 1 1 d . . . . .
C55 C 0.32153(12) 0.35264(12) 0.78444(8) 0.0143(2) Uani 1 1 d . . . . .
C21 C 0.29591(13) 1.00018(12) 0.76147(8) 0.0142(2) Uani 1 1 d . . . . .
C50 C 0.19812(12) 0.41802(11) 0.78891(8) 0.0116(2) Uani 1 1 d . . . . .
C30 C 0.64762(12) 0.54694(11) 0.75029(8) 0.0118(2) Uani 1 1 d . . . . .
C22 C 0.17276(13) 1.06545(12) 0.77749(8) 0.0160(2) Uani 1 1 d . . . . .
H22 H 0.136101 1.104529 0.734436 0.019 Uiso 1 1 calc R U . . .
C51 C 0.10698(12) 0.41504(11) 0.85928(8) 0.0129(2) Uani 1 1 d . . . . .
C26 C 0.37547(14) 1.00206(14) 0.67873(9) 0.0205(3) Uani 1 1 d . . . . .
H26A H 0.388392 0.921481 0.654635 0.031 Uiso 1 1 calc R U . . .
H26B H 0.458950 1.025913 0.682892 0.031 Uiso 1 1 calc R U . . .
H26C H 0.330807 1.060027 0.644835 0.031 Uiso 1 1 calc R U . . .
C32 C 0.74329(13) 0.39084(12) 0.65315(8) 0.0152(2) Uani 1 1 d . . . . .
H32 H 0.777048 0.367462 0.599041 0.018 Uiso 1 1 calc R U . . .
C31 C 0.70144(12) 0.51228(12) 0.67077(8) 0.0132(2) Uani 1 1 d . . . . .
C58 C 0.41282(14) 0.33853(14) 0.70509(9) 0.0203(3) Uani 1 1 d . . . . .
H58A H 0.364787 0.327765 0.661666 0.030 Uiso 1 1 calc R U . . .
H58B H 0.477859 0.267842 0.707530 0.030 Uiso 1 1 calc R U . . .
H58C H 0.454937 0.410831 0.694655 0.030 Uiso 1 1 calc R U . . .
C45 C 0.16336(12) 0.48636(11) 0.71691(8) 0.0123(2) Uani 1 1 d . . . . .
C56 C -0.02929(13) 0.47668(13) 0.86362(9) 0.0181(3) Uani 1 1 d . . . . .
H56A H -0.028789 0.561140 0.847209 0.027 Uiso 1 1 calc R U . . .
H56B H -0.075129 0.473186 0.918963 0.027 Uiso 1 1 calc R U . . .
H56C H -0.072502 0.435766 0.827526 0.027 Uiso 1 1 calc R U . . .
C54 C 0.35556(13) 0.29365(13) 0.85303(9) 0.0179(3) Uani 1 1 d . . . . .
H54 H 0.439519 0.250459 0.850586 0.021 Uiso 1 1 calc R U . . .
C14 C 0.72328(12) 0.73564(12) 0.77922(8) 0.0145(2) Uani 1 1 d . . . . .
H14 H 0.807097 0.691017 0.769706 0.017 Uiso 1 1 calc R U . . .
C23 C 0.10263(12) 1.07456(12) 0.85488(8) 0.0152(2) Uani 1 1 d . . . . .
C25 C 0.28290(12) 0.95523(12) 0.90421(8) 0.0133(2) Uani 1 1 d . . . . .
C40 C 0.20987(11) 0.59613(11) 0.69375(7) 0.0108(2) Uani 1 1 d . . . . .
C42 C 0.09626(13) 0.60197(12) 0.58001(8) 0.0156(2) Uani 1 1 d . . . . .
H42 H 0.072825 0.641783 0.533171 0.019 Uiso 1 1 calc R U . . .
C10 C 0.49352(12) 0.74416(11) 0.78366(7) 0.0112(2) Uani 1 1 d . . . . .
C11 C 0.47819(12) 0.86601(11) 0.80760(8) 0.0121(2) Uani 1 1 d . . . . .
C41 C 0.17555(12) 0.65342(11) 0.62369(8) 0.0117(2) Uani 1 1 d . . . . .
C60 C 0.21560(12) 0.76905(11) 0.58904(7) 0.0119(2) Uani 1 1 d . . . . .
C20 C 0.34857(12) 0.94009(11) 0.82466(8) 0.0121(2) Uani 1 1 d . . . . .
C52 C 0.14493(14) 0.35512(12) 0.92638(8) 0.0161(2) Uani 1 1 d . . . . .
H52 H 0.084157 0.354141 0.974497 0.019 Uiso 1 1 calc R U . . .
C35 C 0.63826(12) 0.45871(12) 0.81108(8) 0.0139(2) Uani 1 1 d . . . . .
C13 C 0.70770(13) 0.85639(12) 0.80093(9) 0.0161(2) Uani 1 1 d . . . . .
H13 H 0.780175 0.894429 0.805564 0.019 Uiso 1 1 calc R U . . .
C15 C 0.61789(12) 0.67843(11) 0.77110(8) 0.0117(2) Uani 1 1 d . . . . .
C44 C 0.08531(13) 0.43688(12) 0.67174(8) 0.0161(2) Uani 1 1 d . . . . .
H44 H 0.055291 0.362829 0.688065 0.019 Uiso 1 1 calc R U . . .
C64 C 0.35668(13) 0.87139(13) 0.49212(8) 0.0162(2) Uani 1 1 d . . . . .
H64 H 0.435618 0.870504 0.456186 0.019 Uiso 1 1 calc R U . . .
C65 C 0.33148(12) 0.76702(12) 0.53477(8) 0.0131(2) Uani 1 1 d . . . . .
C53 C 0.26941(14) 0.29656(13) 0.92502(9) 0.0181(3) Uani 1 1 d . . . . .
C43 C 0.05114(14) 0.49454(13) 0.60337(8) 0.0177(3) Uani 1 1 d . . . . .
H43 H -0.002490 0.460865 0.572925 0.021 Uiso 1 1 calc R U . . .
C33 C 0.73698(13) 0.30273(12) 0.71274(9) 0.0158(2) Uani 1 1 d . . . . .
C12 C 0.58514(13) 0.92071(12) 0.81573(8) 0.0152(2) Uani 1 1 d . . . . .
H12 H 0.573636 1.002941 0.831599 0.018 Uiso 1 1 calc R U . . .
C24 C 0.16018(13) 1.02139(12) 0.91773(8) 0.0153(2) Uani 1 1 d . . . . .
H24 H 0.114629 1.030410 0.971269 0.018 Uiso 1 1 calc R U . . .
C61 C 0.12701(13) 0.87521(12) 0.59982(8) 0.0153(2) Uani 1 1 d . . . . .
C36 C 0.71935(14) 0.60589(13) 0.60557(8) 0.0178(3) Uani 1 1 d . . . . .
H36A H 0.642944 0.667124 0.611248 0.027 Uiso 1 1 calc R U . . .
H36B H 0.732064 0.567081 0.552707 0.027 Uiso 1 1 calc R U . . .
H36C H 0.794673 0.644251 0.610395 0.027 Uiso 1 1 calc R U . . .
C38 C 0.58527(15) 0.49119(13) 0.89784(8) 0.0203(3) Uani 1 1 d . . . . .
H38A H 0.655195 0.506972 0.925317 0.030 Uiso 1 1 calc R U . . .
H38B H 0.545105 0.424159 0.924405 0.030 Uiso 1 1 calc R U . . .
H38C H 0.521077 0.563552 0.900162 0.030 Uiso 1 1 calc R U . . .
C27 C -0.03297(13) 1.13891(14) 0.87043(10) 0.0215(3) Uani 1 1 d . . . . .
H27A H -0.042734 1.204168 0.831230 0.032 Uiso 1 1 calc R U . . .
H27B H -0.051952 1.172714 0.924985 0.032 Uiso 1 1 calc R U . . .
H27C H -0.092564 1.081767 0.865187 0.032 Uiso 1 1 calc R U . . .
C63 C 0.26900(14) 0.97686(13) 0.50089(8) 0.0179(3) Uani 1 1 d . . . . .
C1 C 0.07963(14) 0.74799(14) 0.88925(9) 0.0216(3) Uani 1 1 d . . . . .
C68 C 0.42536(13) 0.65224(13) 0.52017(9) 0.0187(3) Uani 1 1 d . . . . .
H68A H 0.442058 0.617392 0.571895 0.028 Uiso 1 1 calc R U . . .
H68B H 0.505949 0.670272 0.488141 0.028 Uiso 1 1 calc R U . . .
H68C H 0.389033 0.594541 0.490986 0.028 Uiso 1 1 calc R U . . .
C28 C 0.34526(14) 0.90420(14) 0.97377(9) 0.0189(3) Uani 1 1 d . . . . .
H28A H 0.379783 0.819089 0.963305 0.028 Uiso 1 1 calc R U . . .
H28B H 0.281404 0.911063 1.023185 0.028 Uiso 1 1 calc R U . . .
H28C H 0.415193 0.949241 0.980103 0.028 Uiso 1 1 calc R U . . .
C62 C 0.15551(14) 0.97731(12) 0.55485(9) 0.0183(3) Uani 1 1 d . . . . .
H62 H 0.095300 1.049051 0.561487 0.022 Uiso 1 1 calc R U . . .
C34 C 0.68457(13) 0.33865(12) 0.79118(8) 0.0153(2) Uani 1 1 d . . . . .
H34 H 0.680212 0.279473 0.832481 0.018 Uiso 1 1 calc R U . . .
C66 C 0.00285(14) 0.88004(14) 0.65789(10) 0.0230(3) Uani 1 1 d . . . . .
H66A H -0.041499 0.812990 0.646892 0.034 Uiso 1 1 calc R U . . .
H66B H -0.051659 0.956697 0.651498 0.034 Uiso 1 1 calc R U . . .
H66C H 0.020803 0.873585 0.713107 0.034 Uiso 1 1 calc R U . . .
C37 C 0.78444(17) 0.17231(13) 0.69204(10) 0.0258(3) Uani 1 1 d . . . . .
H37A H 0.714648 0.124272 0.708540 0.039 Uiso 1 1 calc R U . . .
H37B H 0.856117 0.143488 0.720293 0.039 Uiso 1 1 calc R U . . .
H37C H 0.813488 0.164219 0.633812 0.039 Uiso 1 1 calc R U . . .
C57 C 0.30822(17) 0.23651(15) 0.99968(10) 0.0270(3) Uani 1 1 d . . . . .
H57A H 0.386587 0.178880 0.984823 0.040 Uiso 1 1 calc R U . . .
H57B H 0.239145 0.193805 1.026911 0.040 Uiso 1 1 calc R U . . .
H57C H 0.324230 0.297731 1.035939 0.040 Uiso 1 1 calc R U . . .
C67 C 0.29781(17) 1.08872(15) 0.45395(10) 0.0267(3) Uani 1 1 d . . . . .
H67A H 0.382360 1.106784 0.461143 0.040 Uiso 1 1 calc R U . . .
H67B H 0.232168 1.156771 0.473493 0.040 Uiso 1 1 calc R U . . .
H67C H 0.297617 1.075302 0.396691 0.040 Uiso 1 1 calc R U . . .


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
In1 P1 2.5732(4) . ?
In1 C40 2.1892(12) . ?
In1 C10 2.1836(12) . ?
P1 C1 1.6356(17) . ?
O1 C1 1.174(2) . ?
C55 C50 1.4031(18) . ?
C55 C58 1.5128(19) . ?
C55 C54 1.3932(19) . ?
C21 C22 1.3958(19) . ?
C21 C26 1.5067(19) . ?
C21 C20 1.4007(18) . ?
C50 C51 1.4043(18) . ?
C50 C45 1.4908(18) . ?
C30 C31 1.4058(18) . ?
C30 C35 1.4083(18) . ?
C30 C15 1.4980(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(2) . ?
C51 C56 1.5083(19) . ?
C51 C52 1.3907(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C31 1.3917(18) . ?
C32 C33 1.3920(19) . ?
C31 C36 1.5089(19) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C45 C40 1.4137(17) . ?
C45 C44 1.3948(18) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C53 1.391(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.3884(19) . ?
C14 C15 1.3991(18) . ?
C23 C24 1.3922(19) . ?
C23 C27 1.5045(19) . ?
C25 C20 1.4057(18) . ?
C25 C24 1.3945(18) . ?
C25 C28 1.5052(19) . ?
C40 C41 1.4080(17) . ?
C42 H42 0.9500 . ?
C42 C41 1.3995(18) . ?
C42 C43 1.3842(19) . ?
C10 C11 1.4108(17) . ?
C10 C15 1.4072(17) . ?
C11 C20 1.4939(17) . ?
C11 C12 1.3980(18) . ?
C41 C60 1.4972(17) . ?
C60 C65 1.4066(18) . ?
C60 C61 1.4033(18) . ?
C52 H52 0.9500 . ?
C52 C53 1.391(2) . ?
C35 C38 1.5085(19) . ?
C35 C34 1.3924(19) . ?
C13 H13 0.9500 . ?
C13 C12 1.3855(19) . ?
C44 H44 0.9500 . ?
C44 C43 1.3846(19) . ?
C64 H64 0.9500 . ?
C64 C65 1.3936(18) . ?
C64 C63 1.392(2) . ?
C65 C68 1.5093(19) . ?
C53 C57 1.504(2) . ?
C43 H43 0.9500 . ?
C33 C34 1.390(2) . ?
C33 C37 1.5042(19) . ?
C12 H12 0.9500 . ?
C24 H24 0.9500 . ?
C61 C62 1.3990(19) . ?
C61 C66 1.5037(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C63 C62 1.386(2) . ?
C63 C67 1.508(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C62 H62 0.9500 . ?
C34 H34 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 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
C40 In1 P1 110.57(3) . . ?
C10 In1 P1 105.28(3) . . ?
C10 In1 C40 144.14(5) . . ?
C1 P1 In1 85.73(5) . . ?
C50 C55 C58 120.61(12) . . ?
C54 C55 C50 118.92(12) . . ?
C54 C55 C58 120.31(12) . . ?
C22 C21 C26 120.51(12) . . ?
C22 C21 C20 119.19(12) . . ?
C20 C21 C26 120.13(12) . . ?
C55 C50 C51 120.31(12) . . ?
C55 C50 C45 119.16(11) . . ?
C51 C50 C45 120.48(11) . . ?
C31 C30 C35 119.65(12) . . ?
C31 C30 C15 119.19(11) . . ?
C35 C30 C15 120.62(11) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.50(12) . . ?
C23 C22 H22 119.3 . . ?
C50 C51 C56 121.45(12) . . ?
C52 C51 C50 118.69(12) . . ?
C52 C51 C56 119.85(12) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.72(12) . . ?
C33 C32 H32 119.1 . . ?
C30 C31 C36 120.57(12) . . ?
C32 C31 C30 119.38(12) . . ?
C32 C31 C36 120.00(12) . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C40 C45 C50 121.51(11) . . ?
C44 C45 C50 117.66(11) . . ?
C44 C45 C40 120.81(12) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C54 H54 119.2 . . ?
C53 C54 C55 121.51(13) . . ?
C53 C54 H54 119.2 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.26(12) . . ?
C15 C14 H14 119.4 . . ?
C22 C23 C24 118.41(12) . . ?
C22 C23 C27 120.85(13) . . ?
C24 C23 C27 120.73(13) . . ?
C20 C25 C28 120.70(12) . . ?
C24 C25 C20 118.77(12) . . ?
C24 C25 C28 120.50(12) . . ?
C45 C40 In1 116.34(9) . . ?
C41 C40 In1 125.45(9) . . ?
C41 C40 C45 118.03(11) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C43 C42 C41 121.64(12) . . ?
C11 C10 In1 116.41(9) . . ?
C15 C10 In1 124.99(9) . . ?
C15 C10 C11 118.49(11) . . ?
C10 C11 C20 121.41(11) . . ?
C12 C11 C10 120.39(11) . . ?
C12 C11 C20 118.20(11) . . ?
C40 C41 C60 126.11(11) . . ?
C42 C41 C40 119.80(12) . . ?
C42 C41 C60 114.09(11) . . ?
C65 C60 C41 119.84(11) . . ?
C61 C60 C41 119.11(11) . . ?
C61 C60 C65 120.09(12) . . ?
C21 C20 C25 120.02(12) . . ?
C21 C20 C11 119.61(11) . . ?
C25 C20 C11 120.27(11) . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.83(13) . . ?
C53 C52 H52 119.1 . . ?
C30 C35 C38 121.90(12) . . ?
C34 C35 C30 119.05(12) . . ?
C34 C35 C38 118.98(12) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.17(12) . . ?
C12 C13 H13 120.4 . . ?
C14 C15 C30 115.81(11) . . ?
C14 C15 C10 119.87(11) . . ?
C10 C15 C30 124.31(11) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.69(12) . . ?
C43 C44 H44 119.7 . . ?
C65 C64 H64 119.2 . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.59(13) . . ?
C60 C65 C68 120.67(12) . . ?
C64 C65 C60 119.16(12) . . ?
C64 C65 C68 120.12(12) . . ?
C54 C53 C52 118.43(12) . . ?
C54 C53 C57 121.26(14) . . ?
C52 C53 C57 120.31(14) . . ?
C42 C43 C44 119.02(12) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C32 C33 C37 120.52(13) . . ?
C34 C33 C32 118.16(12) . . ?
C34 C33 C37 121.32(13) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.77(12) . . ?
C13 C12 H12 119.6 . . ?
C23 C24 C25 121.76(12) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C60 C61 C66 121.15(12) . . ?
C62 C61 C60 118.77(12) . . ?
C62 C61 C66 120.07(12) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C64 C63 C67 120.80(14) . . ?
C62 C63 C64 118.43(12) . . ?
C62 C63 C67 120.76(14) . . ?
O1 C1 P1 176.01(15) . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C61 C62 H62 119.0 . . ?
C63 C62 C61 121.94(13) . . ?
C63 C62 H62 119.0 . . ?
C35 C34 H34 119.0 . . ?
C33 C34 C35 122.01(12) . . ?
C33 C34 H34 119.0 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 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
In1 C40 C41 C42 -174.16(10) . . . . ?
In1 C40 C41 C60 5.52(18) . . . . ?
In1 C10 C11 C20 -1.58(16) . . . . ?
In1 C10 C11 C12 178.61(10) . . . . ?
In1 C10 C15 C30 0.30(18) . . . . ?
In1 C10 C15 C14 -178.63(10) . . . . ?
C55 C50 C51 C56 -175.31(12) . . . . ?
C55 C50 C51 C52 5.63(19) . . . . ?
C55 C50 C45 C40 -75.08(16) . . . . ?
C55 C50 C45 C44 103.49(15) . . . . ?
C55 C54 C53 C52 3.2(2) . . . . ?
C55 C54 C53 C57 -177.74(13) . . . . ?
C21 C22 C23 C24 2.9(2) . . . . ?
C21 C22 C23 C27 -176.28(13) . . . . ?
C50 C55 C54 C53 1.1(2) . . . . ?
C50 C51 C52 C53 -1.2(2) . . . . ?
C50 C45 C40 In1 -6.36(16) . . . . ?
C50 C45 C40 C41 178.23(11) . . . . ?
C50 C45 C44 C43 -178.89(13) . . . . ?
C30 C35 C34 C33 -1.6(2) . . . . ?
C22 C21 C20 C25 -6.07(19) . . . . ?
C22 C21 C20 C11 177.60(12) . . . . ?
C22 C23 C24 C25 -3.0(2) . . . . ?
C51 C50 C45 C40 107.48(14) . . . . ?
C51 C50 C45 C44 -73.96(16) . . . . ?
C51 C52 C53 C54 -3.1(2) . . . . ?
C51 C52 C53 C57 177.78(13) . . . . ?
C26 C21 C22 C23 -173.67(13) . . . . ?
C26 C21 C20 C25 169.22(12) . . . . ?
C26 C21 C20 C11 -7.11(18) . . . . ?
C32 C33 C34 C35 0.4(2) . . . . ?
C31 C30 C35 C38 178.02(12) . . . . ?
C31 C30 C35 C34 0.97(19) . . . . ?
C31 C30 C15 C14 -76.51(16) . . . . ?
C31 C30 C15 C10 104.52(15) . . . . ?
C31 C32 C33 C34 1.4(2) . . . . ?
C31 C32 C33 C37 -179.25(13) . . . . ?
C58 C55 C50 C51 169.91(12) . . . . ?
C58 C55 C50 C45 -7.55(18) . . . . ?
C58 C55 C54 C53 -174.38(13) . . . . ?
C45 C50 C51 C56 2.11(19) . . . . ?
C45 C50 C51 C52 -176.96(12) . . . . ?
C45 C40 C41 C42 0.79(18) . . . . ?
C45 C40 C41 C60 -179.53(12) . . . . ?
C45 C44 C43 C42 0.4(2) . . . . ?
C56 C51 C52 C53 179.70(13) . . . . ?
C54 C55 C50 C51 -5.58(19) . . . . ?
C54 C55 C50 C45 176.97(12) . . . . ?
C14 C13 C12 C11 -1.2(2) . . . . ?
C40 C45 C44 C43 -0.3(2) . . . . ?
C40 C41 C60 C65 87.69(16) . . . . ?
C40 C41 C60 C61 -103.50(15) . . . . ?
C42 C41 C60 C65 -92.61(15) . . . . ?
C42 C41 C60 C61 76.19(16) . . . . ?
C10 C11 C20 C21 -86.49(16) . . . . ?
C10 C11 C20 C25 97.19(15) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C11 C10 C15 C30 176.32(12) . . . . ?
C11 C10 C15 C14 -2.61(19) . . . . ?
C41 C42 C43 C44 0.1(2) . . . . ?
C41 C60 C65 C64 168.64(12) . . . . ?
C41 C60 C65 C68 -8.94(18) . . . . ?
C41 C60 C61 C62 -167.79(12) . . . . ?
C41 C60 C61 C66 11.7(2) . . . . ?
C60 C61 C62 C63 -0.8(2) . . . . ?
C20 C21 C22 C23 1.6(2) . . . . ?
C20 C25 C24 C23 -1.4(2) . . . . ?
C20 C11 C12 C13 179.83(13) . . . . ?
C35 C30 C31 C32 0.79(19) . . . . ?
C35 C30 C31 C36 -176.51(12) . . . . ?
C35 C30 C15 C14 95.04(15) . . . . ?
C35 C30 C15 C10 -83.93(16) . . . . ?
C13 C14 C15 C30 -177.90(12) . . . . ?
C13 C14 C15 C10 1.1(2) . . . . ?
C15 C30 C31 C32 172.42(12) . . . . ?
C15 C30 C31 C36 -4.89(18) . . . . ?
C15 C30 C35 C38 6.51(19) . . . . ?
C15 C30 C35 C34 -170.54(12) . . . . ?
C15 C14 C13 C12 0.8(2) . . . . ?
C15 C10 C11 C20 -177.94(12) . . . . ?
C15 C10 C11 C12 2.25(19) . . . . ?
C44 C45 C40 In1 175.13(10) . . . . ?
C44 C45 C40 C41 -0.29(19) . . . . ?
C64 C63 C62 C61 -0.4(2) . . . . ?
C65 C60 C61 C62 1.0(2) . . . . ?
C65 C60 C61 C66 -179.57(13) . . . . ?
C65 C64 C63 C62 1.4(2) . . . . ?
C65 C64 C63 C67 -179.75(13) . . . . ?
C43 C42 C41 C40 -0.7(2) . . . . ?
C43 C42 C41 C60 179.56(13) . . . . ?
C33 C32 C31 C30 -2.0(2) . . . . ?
C33 C32 C31 C36 175.29(13) . . . . ?
C12 C11 C20 C21 93.32(15) . . . . ?
C12 C11 C20 C25 -82.99(16) . . . . ?
C24 C25 C20 C21 5.94(19) . . . . ?
C24 C25 C20 C11 -177.75(12) . . . . ?
C61 C60 C65 C64 -0.06(19) . . . . ?
C61 C60 C65 C68 -177.64(12) . . . . ?
C38 C35 C34 C33 -178.72(13) . . . . ?
C27 C23 C24 C25 176.16(13) . . . . ?
C63 C64 C65 C60 -1.1(2) . . . . ?
C63 C64 C65 C68 176.45(13) . . . . ?
C28 C25 C20 C21 -172.26(12) . . . . ?
C28 C25 C20 C11 4.05(19) . . . . ?
C28 C25 C24 C23 176.84(13) . . . . ?
C66 C61 C62 C63 179.78(14) . . . . ?
C37 C33 C34 C35 -178.91(13) . . . . ?
C67 C63 C62 C61 -179.28(14) . . . . ?

####################################################################### 
# 
# 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_janssenm210208_0m
_database_code_depnum_ccdc_archive 'CCDC 2105259'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;
_exptl_crystal_preparation       ?
_smtbx_masks_special_details     
;
A solvent mask was calculated and 190 electrons were 
found in a volume of 898Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
FinalCif V96 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C63 H70 In N2 O P Te'
_chemical_formula_moiety         'C56 H62 In N2 O P Te'
_chemical_formula_weight         1144.60
_exptl_crystal_colour_primary    red
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C42(H42), C43(H43), C44(H44), C34(H34), C22(H22), C62(H62),
 C24(H24), C14(H14), C52(H52), C12(H12), C64(H64), C13(H13), C54(H54)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C26(H26A,H26B,H26C), C5(H5A,H5B,
 H5C), C36(H36A,H36B,H36C), C56(H56A,H56B,H56C), C68(H68A,H68B,H68C), C8(H8A,
 H8B,H8C), C7(H7A,H7B,H7C), C37(H37A,H37B,H37C), C6(H6A,H6B,H6C), C27(H27A,H27B,
 H27C), C67(H67A,H67B,H67C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C57(H57A,
 H57B,H57C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_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                   11.4267(10)
_cell_length_b                   28.438(3)
_cell_length_c                   17.4895(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.738(3)
_cell_angle_gamma                90
_cell_volume                     5496.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9738
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      31.79
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_vrf_PLAT220_janssenm210208_0m   
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.9 Ratio 
RESPONSE: Due to a slight disorder the ellipsoids of the C-atoms are unequal
;
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0752 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.9106.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            95732
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_theta_min         1.977
_diffrn_reflns_theta_max         33.263
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             21074
_reflns_number_gt                14438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0301P)²+2.9074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         21074
_refine_ls_number_parameters     575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
In In -0.7276 1.3100 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Te1 Te 0.37771(2) 0.66992(2) 0.03370(2) 0.01356(4) Uani 1 1 d . . . . .
In1 In 0.40335(2) 0.64778(2) 0.19506(2) 0.00898(4) Uani 1 1 d . . . . .
P1 P 0.39572(6) 0.75359(2) 0.06758(4) 0.01630(13) Uani 1 1 d . . . . .
O1 O 0.37255(14) 0.72169(5) 0.21296(9) 0.0125(3) Uani 1 1 d . . . . .
C10 C 0.23445(19) 0.60886(8) 0.18984(13) 0.0114(4) Uani 1 1 d . . . . .
N1 N 0.49263(17) 0.81418(7) 0.26375(11) 0.0139(4) Uani 1 1 d . . . . .
C32 C 0.4494(2) 0.48415(8) 0.09513(14) 0.0175(5) Uani 1 1 d . . . . .
H32 H 0.468487 0.475301 0.047315 0.021 Uiso 1 1 calc R U . . .
N2 N 0.32544(17) 0.83877(7) 0.18669(11) 0.0135(4) Uani 1 1 d . . . . .
C31 C 0.3594(2) 0.51782(8) 0.09252(14) 0.0149(5) Uani 1 1 d . . . . .
C1 C 0.38573(19) 0.75458(8) 0.16384(13) 0.0118(4) Uani 1 1 d . . . . .
C28 C 0.1463(2) 0.64038(9) 0.36293(15) 0.0247(6) Uani 1 1 d . . . . .
H28A H 0.158083 0.650066 0.418149 0.037 Uiso 1 1 calc R U . . .
H28B H 0.218502 0.623733 0.356903 0.037 Uiso 1 1 calc R U . . .
H28C H 0.075971 0.619485 0.347859 0.037 Uiso 1 1 calc R U . . .
C38 C 0.3588(2) 0.52181(9) 0.31063(14) 0.0190(5) Uani 1 1 d . . . . .
H38A H 0.375146 0.555084 0.323663 0.029 Uiso 1 1 calc R U . . .
H38B H 0.406264 0.502281 0.353623 0.029 Uiso 1 1 calc R U . . .
H38C H 0.272467 0.515441 0.303674 0.029 Uiso 1 1 calc R U . . .
C26 C 0.0653(2) 0.71342(9) 0.09155(14) 0.0206(5) Uani 1 1 d . . . . .
H26A H 0.003878 0.689496 0.070262 0.031 Uiso 1 1 calc R U . . .
H26B H 0.142197 0.704286 0.080757 0.031 Uiso 1 1 calc R U . . .
H26C H 0.039070 0.743756 0.066409 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1253(2) 0.68313(9) 0.31058(13) 0.0151(5) Uani 1 1 d . . . . .
C35 C 0.3938(2) 0.51041(8) 0.23470(13) 0.0146(5) Uani 1 1 d . . . . .
C30 C 0.33269(19) 0.53142(8) 0.16333(13) 0.0127(4) Uani 1 1 d . . . . .
C42 C 0.7178(2) 0.68375(9) 0.39520(13) 0.0165(5) Uani 1 1 d . . . . .
H42 H 0.727739 0.689755 0.449915 0.020 Uiso 1 1 calc R U . . .
C11 C 0.1258(2) 0.63091(8) 0.19520(13) 0.0130(4) Uani 1 1 d . . . . .
C5 C 0.2140(2) 0.84178(9) 0.12316(14) 0.0202(5) Uani 1 1 d . . . . .
H5A H 0.148484 0.853925 0.144443 0.030 Uiso 1 1 calc R U . . .
H5B H 0.192352 0.810434 0.100707 0.030 Uiso 1 1 calc R U . . .
H5C H 0.226617 0.862976 0.081806 0.030 Uiso 1 1 calc R U . . .
C43 C 0.8100(2) 0.69530(9) 0.36051(14) 0.0164(5) Uani 1 1 d . . . . .
H43 H 0.881481 0.710131 0.390548 0.020 Uiso 1 1 calc R U . . .
C51 C 0.4580(2) 0.67852(10) 0.43255(14) 0.0235(6) Uani 1 1 d . . . . .
C36 C 0.2884(2) 0.53754(9) 0.01432(14) 0.0217(5) Uani 1 1 d . . . . .
H36A H 0.330748 0.530513 -0.026525 0.033 Uiso 1 1 calc R U . . .
H36B H 0.280572 0.571675 0.018874 0.033 Uiso 1 1 calc R U . . .
H36C H 0.207737 0.523223 -0.000161 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4742(2) 0.85960(8) 0.28830(14) 0.0166(5) Uani 1 1 d . . . . .
C15 C 0.22630(19) 0.56177(8) 0.16321(13) 0.0132(4) Uani 1 1 d . . . . .
C44 C 0.7969(2) 0.68498(8) 0.28164(13) 0.0146(5) Uani 1 1 d . . . . .
H44 H 0.861903 0.690950 0.258258 0.018 Uiso 1 1 calc R U . . .
C65 C 0.71732(19) 0.68763(8) 0.10103(13) 0.0139(5) Uani 1 1 d . . . . .
C21 C 0.0816(2) 0.71758(8) 0.17961(14) 0.0149(5) Uani 1 1 d . . . . .
C34 C 0.4834(2) 0.47695(8) 0.23446(14) 0.0170(5) Uani 1 1 d . . . . .
H34 H 0.526051 0.463200 0.283085 0.020 Uiso 1 1 calc R U . . .
C40 C 0.59105(19) 0.65550(8) 0.26910(13) 0.0107(4) Uani 1 1 d . . . . .
C3 C 0.3693(2) 0.87473(8) 0.23981(13) 0.0159(5) Uani 1 1 d . . . . .
C56 C 0.4421(2) 0.72886(10) 0.40580(15) 0.0260(6) Uani 1 1 d . . . . .
H56A H 0.519636 0.745378 0.422808 0.039 Uiso 1 1 calc R U . . .
H56B H 0.382398 0.744082 0.429134 0.039 Uiso 1 1 calc R U . . .
H56C H 0.413781 0.729959 0.348024 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4019(2) 0.80198(8) 0.20171(13) 0.0131(4) Uani 1 1 d . . . . .
C22 C 0.0565(2) 0.75990(9) 0.21199(15) 0.0198(5) Uani 1 1 d . . . . .
H22 H 0.032075 0.786121 0.178027 0.024 Uiso 1 1 calc R U . . .
C33 C 0.5117(2) 0.46329(8) 0.16517(15) 0.0171(5) Uani 1 1 d . . . . .
C68 C 0.7220(2) 0.73945(8) 0.12039(14) 0.0177(5) Uani 1 1 d . . . . .
H68A H 0.665773 0.746314 0.152904 0.027 Uiso 1 1 calc R U . . .
H68B H 0.698935 0.757674 0.071281 0.027 Uiso 1 1 calc R U . . .
H68C H 0.804361 0.748002 0.149534 0.027 Uiso 1 1 calc R U . . .
C62 C 0.7132(2) 0.59363(9) 0.05797(14) 0.0173(5) Uani 1 1 d . . . . .
H62 H 0.709993 0.561478 0.042853 0.021 Uiso 1 1 calc R U . . .
C41 C 0.6101(2) 0.66340(8) 0.35129(13) 0.0147(5) Uani 1 1 d . . . . .
C8 C 0.6036(2) 0.78694(9) 0.29370(14) 0.0180(5) Uani 1 1 d . . . . .
H8A H 0.667096 0.798845 0.270269 0.027 Uiso 1 1 calc R U . . .
H8B H 0.587978 0.753772 0.279530 0.027 Uiso 1 1 calc R U . . .
H8C H 0.629980 0.789963 0.351359 0.027 Uiso 1 1 calc R U . . .
C23 C 0.0660(2) 0.76515(9) 0.29234(16) 0.0215(5) Uani 1 1 d . . . . .
C24 C 0.1027(2) 0.72648(9) 0.34057(15) 0.0201(5) Uani 1 1 d . . . . .
H24 H 0.112729 0.729686 0.395929 0.024 Uiso 1 1 calc R U . . .
C50 C 0.5295(2) 0.64694(9) 0.40179(13) 0.0184(5) Uani 1 1 d . . . . .
C7 C 0.5604(2) 0.88282(9) 0.35563(15) 0.0248(6) Uani 1 1 d . . . . .
H7A H 0.561914 0.865769 0.404565 0.037 Uiso 1 1 calc R U . . .
H7B H 0.534693 0.915340 0.360289 0.037 Uiso 1 1 calc R U . . .
H7C H 0.641527 0.882683 0.346482 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1135(2) 0.53911(8) 0.13887(14) 0.0176(5) Uani 1 1 d . . . . .
H14 H 0.109796 0.507660 0.120103 0.021 Uiso 1 1 calc R U . . .
C37 C 0.6071(2) 0.42638(9) 0.16574(16) 0.0234(6) Uani 1 1 d . . . . .
H37A H 0.579491 0.405496 0.120126 0.035 Uiso 1 1 calc R U . . .
H37B H 0.620978 0.407969 0.214597 0.035 Uiso 1 1 calc R U . . .
H37C H 0.682638 0.441725 0.162860 0.035 Uiso 1 1 calc R U . . .
C61 C 0.69197(19) 0.60559(8) 0.13077(13) 0.0141(5) Uani 1 1 d . . . . .
C53 C 0.4161(3) 0.61684(14) 0.51782(15) 0.0413(9) Uani 1 1 d . . . . .
C20 C 0.11720(19) 0.67880(8) 0.22946(14) 0.0128(4) Uani 1 1 d . . . . .
C6 C 0.3049(3) 0.92060(9) 0.23507(16) 0.0246(6) Uani 1 1 d . . . . .
H6A H 0.293552 0.933822 0.181933 0.037 Uiso 1 1 calc R U . . .
H6B H 0.353029 0.942386 0.274078 0.037 Uiso 1 1 calc R U . . .
H6C H 0.225879 0.915783 0.246077 0.037 Uiso 1 1 calc R U . . .
C52 C 0.4035(2) 0.66271(12) 0.49057(15) 0.0339(8) Uani 1 1 d . . . . .
H52 H 0.356242 0.684029 0.512008 0.041 Uiso 1 1 calc R U . . .
C12 C 0.0148(2) 0.60726(9) 0.17099(14) 0.0184(5) Uani 1 1 d . . . . .
H12 H -0.057318 0.622698 0.174681 0.022 Uiso 1 1 calc R U . . .
C60 C 0.69389(19) 0.65307(8) 0.15288(13) 0.0112(4) Uani 1 1 d . . . . .
C55 C 0.5452(2) 0.60060(10) 0.43007(14) 0.0255(6) Uani 1 1 d . . . . .
C64 C 0.7397(2) 0.67389(9) 0.02951(14) 0.0182(5) Uani 1 1 d . . . . .
H64 H 0.755917 0.697376 -0.005020 0.022 Uiso 1 1 calc R U . . .
C13 C 0.0084(2) 0.56188(9) 0.14186(15) 0.0205(5) Uani 1 1 d . . . . .
H13 H -0.067617 0.546578 0.124111 0.025 Uiso 1 1 calc R U . . .
C45 C 0.6885(2) 0.66575(8) 0.23553(13) 0.0115(4) Uani 1 1 d . . . . .
C27 C 0.0275(3) 0.81030(11) 0.32390(19) 0.0371(7) Uani 1 1 d . . . . .
H27A H 0.060935 0.837071 0.301217 0.056 Uiso 1 1 calc R U . . .
H27B H 0.057482 0.810881 0.381602 0.056 Uiso 1 1 calc R U . . .
H27C H -0.061062 0.812308 0.309391 0.056 Uiso 1 1 calc R U . . .
C67 C 0.7726(3) 0.61250(11) -0.06747(15) 0.0321(7) Uani 1 1 d . . . . .
H67A H 0.846444 0.593436 -0.053687 0.048 Uiso 1 1 calc R U . . .
H67B H 0.786642 0.640539 -0.096472 0.048 Uiso 1 1 calc R U . . .
H67C H 0.706583 0.593983 -0.100650 0.048 Uiso 1 1 calc R U . . .
C54 C 0.4865(3) 0.58618(12) 0.48717(15) 0.0349(8) Uani 1 1 d . . . . .
H54 H 0.495225 0.554580 0.505343 0.042 Uiso 1 1 calc R U . . .
C58 C 0.6267(2) 0.56705(10) 0.40169(17) 0.0312(7) Uani 1 1 d . . . . .
H58A H 0.595485 0.561993 0.344705 0.047 Uiso 1 1 calc R U . . .
H58B H 0.629306 0.536992 0.429468 0.047 Uiso 1 1 calc R U . . .
H58C H 0.708420 0.580309 0.412403 0.047 Uiso 1 1 calc R U . . .
C63 C 0.7389(2) 0.62720(10) 0.00716(14) 0.0201(5) Uani 1 1 d . . . . .
C66 C 0.6775(2) 0.56676(8) 0.18636(15) 0.0192(5) Uani 1 1 d . . . . .
H66A H 0.592764 0.565103 0.188671 0.029 Uiso 1 1 calc R U . . .
H66B H 0.729067 0.573210 0.239287 0.029 Uiso 1 1 calc R U . . .
H66C H 0.701132 0.536719 0.167260 0.029 Uiso 1 1 calc R U . . .
C57 C 0.3513(3) 0.60067(18) 0.5792(2) 0.0739(15) Uani 1 1 d . . . . .
H57A H 0.391992 0.613839 0.630887 0.111 Uiso 1 1 calc R U . . .
H57B H 0.353038 0.566255 0.582217 0.111 Uiso 1 1 calc R U . . .
H57C H 0.267136 0.611493 0.563934 0.111 Uiso 1 1 calc R U . . .


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
Te1 In1 2.8330(3) . ?
Te1 P1 2.4479(7) . ?
In1 O1 2.1667(16) . ?
In1 C10 2.206(2) . ?
In1 C40 2.216(2) . ?
P1 C1 1.716(2) . ?
O1 C1 1.304(3) . ?
C10 C11 1.415(3) . ?
C10 C15 1.413(3) . ?
N1 C4 1.394(3) . ?
N1 C2 1.342(3) . ?
N1 C8 1.464(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.398(3) . ?
C32 C33 1.384(3) . ?
N2 C5 1.464(3) . ?
N2 C3 1.387(3) . ?
N2 C2 1.345(3) . ?
C31 C30 1.403(3) . ?
C31 C36 1.510(3) . ?
C1 C2 1.493(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C25 1.504(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C35 1.516(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C21 1.508(3) . ?
C25 C24 1.389(3) . ?
C25 C20 1.404(3) . ?
C35 C30 1.400(3) . ?
C35 C34 1.399(3) . ?
C30 C15 1.490(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(3) . ?
C42 C41 1.399(3) . ?
C11 C20 1.501(3) . ?
C11 C12 1.403(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.381(3) . ?
C51 C56 1.503(4) . ?
C51 C50 1.410(4) . ?
C51 C52 1.394(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C4 C3 1.350(3) . ?
C4 C7 1.484(3) . ?
C15 C14 1.406(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.405(3) . ?
C65 C68 1.510(3) . ?
C65 C60 1.408(3) . ?
C65 C64 1.395(3) . ?
C21 C22 1.391(3) . ?
C21 C20 1.401(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.387(3) . ?
C40 C41 1.416(3) . ?
C40 C45 1.415(3) . ?
C3 C6 1.489(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.390(4) . ?
C33 C37 1.511(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C61 1.398(3) . ?
C62 C63 1.385(4) . ?
C41 C50 1.503(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C23 C24 1.385(4) . ?
C23 C27 1.507(4) . ?
C24 H24 0.9500 . ?
C50 C55 1.403(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.377(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C61 C60 1.403(3) . ?
C61 C66 1.508(3) . ?
C53 C52 1.384(5) . ?
C53 C54 1.383(5) . ?
C53 C57 1.522(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C52 H52 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C60 C45 1.506(3) . ?
C55 C54 1.398(4) . ?
C55 C58 1.503(4) . ?
C64 H64 0.9500 . ?
C64 C63 1.384(4) . ?
C13 H13 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C63 1.511(3) . ?
C54 H54 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
P1 Te1 In1 89.649(15) . . ?
O1 In1 Te1 87.07(4) . . ?
O1 In1 C10 108.67(7) . . ?
O1 In1 C40 89.32(7) . . ?
C10 In1 Te1 101.69(6) . . ?
C10 In1 C40 141.27(8) . . ?
C40 In1 Te1 113.54(6) . . ?
C1 P1 Te1 103.35(8) . . ?
C1 O1 In1 123.38(13) . . ?
C11 C10 In1 123.21(16) . . ?
C15 C10 In1 118.21(15) . . ?
C15 C10 C11 117.2(2) . . ?
C4 N1 C8 124.42(19) . . ?
C2 N1 C4 110.01(19) . . ?
C2 N1 C8 124.97(19) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C33 C32 C31 122.1(2) . . ?
C3 N2 C5 124.17(19) . . ?
C2 N2 C5 126.1(2) . . ?
C2 N2 C3 109.68(19) . . ?
C32 C31 C30 118.9(2) . . ?
C32 C31 C36 120.4(2) . . ?
C30 C31 C36 120.6(2) . . ?
O1 C1 P1 132.99(17) . . ?
O1 C1 C2 112.17(19) . . ?
C2 C1 P1 114.75(16) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
C24 C25 C28 120.2(2) . . ?
C24 C25 C20 119.3(2) . . ?
C20 C25 C28 120.2(2) . . ?
C30 C35 C38 120.5(2) . . ?
C34 C35 C38 120.3(2) . . ?
C34 C35 C30 119.2(2) . . ?
C31 C30 C15 121.3(2) . . ?
C35 C30 C31 119.9(2) . . ?
C35 C30 C15 118.0(2) . . ?
C43 C42 H42 119.4 . . ?
C43 C42 C41 121.3(2) . . ?
C41 C42 H42 119.4 . . ?
C10 C11 C20 125.18(19) . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 C20 114.16(19) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.1(2) . . ?
C44 C43 H43 120.4 . . ?
C50 C51 C56 121.6(2) . . ?
C52 C51 C56 119.5(3) . . ?
C52 C51 C50 118.8(3) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C4 C7 122.3(2) . . ?
C3 C4 N1 106.4(2) . . ?
C3 C4 C7 131.3(2) . . ?
C10 C15 C30 124.3(2) . . ?
C14 C15 C10 120.8(2) . . ?
C14 C15 C30 114.8(2) . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(2) . . ?
C45 C44 H44 119.6 . . ?
C60 C65 C68 122.6(2) . . ?
C64 C65 C68 118.1(2) . . ?
C64 C65 C60 119.4(2) . . ?
C22 C21 C26 119.9(2) . . ?
C22 C21 C20 119.0(2) . . ?
C20 C21 C26 121.0(2) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 C35 121.8(2) . . ?
C33 C34 H34 119.1 . . ?
C41 C40 In1 119.00(15) . . ?
C45 C40 In1 121.66(15) . . ?
C45 C40 C41 117.02(19) . . ?
N2 C3 C6 121.3(2) . . ?
C4 C3 N2 107.3(2) . . ?
C4 C3 C6 131.4(2) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C2 N2 106.65(19) . . ?
N1 C2 C1 125.1(2) . . ?
N2 C2 C1 128.0(2) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.3(2) . . ?
C23 C22 H22 118.9 . . ?
C32 C33 C34 118.1(2) . . ?
C32 C33 C37 120.7(2) . . ?
C34 C33 C37 121.1(2) . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C63 C62 C61 122.1(2) . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 C50 113.01(19) . . ?
C40 C41 C50 126.0(2) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C22 C23 C27 120.5(2) . . ?
C24 C23 C22 117.7(2) . . ?
C24 C23 C27 121.7(2) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 C25 122.1(2) . . ?
C23 C24 H24 119.0 . . ?
C51 C50 C41 121.8(2) . . ?
C55 C50 C51 119.9(2) . . ?
C55 C50 C41 117.2(2) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C14 H14 119.5 . . ?
C13 C14 C15 120.9(2) . . ?
C13 C14 H14 119.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C62 C61 C60 119.4(2) . . ?
C62 C61 C66 118.8(2) . . ?
C60 C61 C66 121.6(2) . . ?
C52 C53 C57 120.1(3) . . ?
C54 C53 C52 118.7(3) . . ?
C54 C53 C57 121.2(3) . . ?
C25 C20 C11 119.3(2) . . ?
C21 C20 C25 119.6(2) . . ?
C21 C20 C11 120.3(2) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.9(3) . . ?
C53 C52 H52 119.1 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(2) . . ?
C13 C12 H12 119.4 . . ?
C65 C60 C45 120.8(2) . . ?
C61 C60 C65 119.1(2) . . ?
C61 C60 C45 119.6(2) . . ?
C50 C55 C58 120.9(2) . . ?
C54 C55 C50 119.1(3) . . ?
C54 C55 C58 120.0(3) . . ?
C65 C64 H64 118.9 . . ?
C63 C64 C65 122.2(2) . . ?
C63 C64 H64 118.9 . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C44 C45 C40 120.9(2) . . ?
C44 C45 C60 113.52(19) . . ?
C40 C45 C60 125.25(19) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
C53 C54 C55 121.6(3) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 C63 C67 120.4(2) . . ?
C64 C63 C62 117.8(2) . . ?
C64 C63 C67 121.7(2) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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
Te1 P1 C1 O1 0.4(2) . . . . ?
Te1 P1 C1 C2 176.39(14) . . . . ?
In1 O1 C1 P1 16.2(3) . . . . ?
In1 O1 C1 C2 -159.91(14) . . . . ?
In1 C10 C11 C20 -20.2(3) . . . . ?
In1 C10 C11 C12 162.97(17) . . . . ?
In1 C10 C15 C30 21.0(3) . . . . ?
In1 C10 C15 C14 -163.24(17) . . . . ?
In1 C40 C41 C42 -158.41(18) . . . . ?
In1 C40 C41 C50 29.0(3) . . . . ?
In1 C40 C45 C44 159.65(17) . . . . ?
In1 C40 C45 C60 -27.3(3) . . . . ?
P1 C1 C2 N1 -116.0(2) . . . . ?
P1 C1 C2 N2 70.9(3) . . . . ?
O1 C1 C2 N1 60.8(3) . . . . ?
O1 C1 C2 N2 -112.2(3) . . . . ?
C10 C11 C20 C25 -89.3(3) . . . . ?
C10 C11 C20 C21 101.3(3) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C10 C15 C14 C13 -1.3(4) . . . . ?
N1 C4 C3 N2 -0.1(3) . . . . ?
N1 C4 C3 C6 -177.7(2) . . . . ?
C32 C31 C30 C35 -1.6(3) . . . . ?
C32 C31 C30 C15 -171.1(2) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C31 C32 C33 C37 178.9(2) . . . . ?
C31 C30 C15 C10 -110.6(3) . . . . ?
C31 C30 C15 C14 73.3(3) . . . . ?
C28 C25 C24 C23 -170.6(2) . . . . ?
C28 C25 C20 C11 1.9(3) . . . . ?
C28 C25 C20 C21 171.5(2) . . . . ?
C38 C35 C30 C31 -175.0(2) . . . . ?
C38 C35 C30 C15 -5.2(3) . . . . ?
C38 C35 C34 C33 175.4(2) . . . . ?
C26 C21 C22 C23 177.7(2) . . . . ?
C26 C21 C20 C25 -176.5(2) . . . . ?
C26 C21 C20 C11 -7.1(3) . . . . ?
C35 C30 C15 C10 79.7(3) . . . . ?
C35 C30 C15 C14 -96.3(3) . . . . ?
C35 C34 C33 C32 0.7(3) . . . . ?
C35 C34 C33 C37 -178.8(2) . . . . ?
C30 C35 C34 C33 -1.3(3) . . . . ?
C30 C15 C14 C13 174.8(2) . . . . ?
C42 C43 C44 C45 4.0(4) . . . . ?
C42 C41 C50 C51 77.9(3) . . . . ?
C42 C41 C50 C55 -90.1(3) . . . . ?
C11 C10 C15 C30 -172.2(2) . . . . ?
C11 C10 C15 C14 3.6(3) . . . . ?
C11 C12 C13 C14 2.0(4) . . . . ?
C5 N2 C3 C4 -178.8(2) . . . . ?
C5 N2 C3 C6 -0.9(3) . . . . ?
C5 N2 C2 N1 179.0(2) . . . . ?
C5 N2 C2 C1 -7.0(4) . . . . ?
C43 C42 C41 C40 -2.1(4) . . . . ?
C43 C42 C41 C50 171.4(2) . . . . ?
C43 C44 C45 C40 -1.4(3) . . . . ?
C43 C44 C45 C60 -175.2(2) . . . . ?
C51 C50 C55 C54 1.6(3) . . . . ?
C51 C50 C55 C58 -176.4(2) . . . . ?
C36 C31 C30 C35 175.6(2) . . . . ?
C36 C31 C30 C15 6.2(3) . . . . ?
C4 N1 C2 N2 -0.4(3) . . . . ?
C4 N1 C2 C1 -174.7(2) . . . . ?
C15 C10 C11 C20 173.7(2) . . . . ?
C15 C10 C11 C12 -3.2(3) . . . . ?
C15 C14 C13 C12 -1.5(4) . . . . ?
C65 C60 C45 C44 -60.3(3) . . . . ?
C65 C60 C45 C40 126.2(2) . . . . ?
C65 C64 C63 C62 0.9(3) . . . . ?
C65 C64 C63 C67 -175.2(2) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C21 C22 C23 C27 -174.6(2) . . . . ?
C34 C35 C30 C31 1.8(3) . . . . ?
C34 C35 C30 C15 171.6(2) . . . . ?
C40 C41 C50 C51 -109.1(3) . . . . ?
C40 C41 C50 C55 83.0(3) . . . . ?
C3 N2 C2 N1 0.4(2) . . . . ?
C3 N2 C2 C1 174.5(2) . . . . ?
C56 C51 C50 C41 10.4(3) . . . . ?
C56 C51 C50 C55 178.1(2) . . . . ?
C56 C51 C52 C53 -179.4(2) . . . . ?
C2 N1 C4 C3 0.3(3) . . . . ?
C2 N1 C4 C7 -179.6(2) . . . . ?
C2 N2 C3 C4 -0.2(3) . . . . ?
C2 N2 C3 C6 177.7(2) . . . . ?
C22 C21 C20 C25 0.9(3) . . . . ?
C22 C21 C20 C11 170.3(2) . . . . ?
C22 C23 C24 C25 -2.4(4) . . . . ?
C33 C32 C31 C30 1.0(3) . . . . ?
C33 C32 C31 C36 -176.3(2) . . . . ?
C68 C65 C60 C61 -179.5(2) . . . . ?
C68 C65 C60 C45 -8.2(3) . . . . ?
C68 C65 C64 C63 179.1(2) . . . . ?
C62 C61 C60 C65 0.0(3) . . . . ?
C62 C61 C60 C45 -171.4(2) . . . . ?
C41 C42 C43 C44 -2.3(4) . . . . ?
C41 C40 C45 C44 -2.9(3) . . . . ?
C41 C40 C45 C60 170.2(2) . . . . ?
C41 C50 C55 C54 169.8(2) . . . . ?
C41 C50 C55 C58 -8.3(3) . . . . ?
C8 N1 C4 C3 171.8(2) . . . . ?
C8 N1 C4 C7 -8.1(4) . . . . ?
C8 N1 C2 N2 -171.8(2) . . . . ?
C8 N1 C2 C1 13.9(4) . . . . ?
C24 C25 C20 C11 -172.2(2) . . . . ?
C24 C25 C20 C21 -2.7(3) . . . . ?
C50 C51 C52 C53 -1.0(4) . . . . ?
C50 C55 C54 C53 -1.7(4) . . . . ?
C7 C4 C3 N2 179.8(2) . . . . ?
C7 C4 C3 C6 2.2(5) . . . . ?
C61 C62 C63 C64 -1.8(3) . . . . ?
C61 C62 C63 C67 174.4(2) . . . . ?
C61 C60 C45 C44 111.0(2) . . . . ?
C61 C60 C45 C40 -62.6(3) . . . . ?
C20 C25 C24 C23 3.5(3) . . . . ?
C20 C11 C12 C13 -176.8(2) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C52 C51 C50 C41 -168.0(2) . . . . ?
C52 C51 C50 C55 -0.4(3) . . . . ?
C52 C53 C54 C55 0.4(4) . . . . ?
C12 C11 C20 C25 87.8(3) . . . . ?
C12 C11 C20 C21 -81.7(3) . . . . ?
C60 C65 C64 C63 0.4(3) . . . . ?
C64 C65 C60 C61 -0.9(3) . . . . ?
C64 C65 C60 C45 170.5(2) . . . . ?
C45 C40 C41 C42 4.6(3) . . . . ?
C45 C40 C41 C50 -168.0(2) . . . . ?
C27 C23 C24 C25 172.6(2) . . . . ?
C54 C53 C52 C51 0.9(4) . . . . ?
C58 C55 C54 C53 176.4(2) . . . . ?
C63 C62 C61 C60 1.4(3) . . . . ?
C63 C62 C61 C66 -173.7(2) . . . . ?
C66 C61 C60 C65 175.0(2) . . . . ?
C66 C61 C60 C45 3.6(3) . . . . ?
C57 C53 C52 C51 -177.8(3) . . . . ?
C57 C53 C54 C55 179.2(3) . . . . ?

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 0.500 448.6 95.4 '2 C7H8'
2 0.500 0.000 0.000 448.6 95.4 '2 C7H8'

####################################################################### 
# 
# 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_janssenm201105_0m
_database_code_depnum_ccdc_archive 'CCDC 2105257'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;
_smtbx_masks_special_details     
;
A solvent mask was calculated and 96 electrons were 
found in a volume of 450Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C7H8] per Asymmetric Unit 
which account for 100 electrons 
per unit cell.
;
_audit_creation_date             2022-01-18
_audit_creation_method           
;
FinalCif V96 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C56 H62 In N2 O P'
_chemical_formula_moiety         'C56 H62 In N2 O P'
_chemical_formula_weight         924.86
_exptl_crystal_colour_primary    yellow
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O2')
Uanis(C13) = Uanis(C43)
3. Others
 Sof(P1')=Sof(O2')=Sof(In1')=1-FVAR(1)
 Sof(In1)=Sof(P1)=Sof(O1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C22(H22), C12(H12), C14(H14), C13(H13), C34(H34), C44(H44),
 C24(H24), C54(H54), C42(H42), C43(H43), C64(H64), C62(H62), C52(H52)
4.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C28(H28A,H28B,
 H28C), C37(H37A,H37B,H37C), C66(H66A,H66B,H66C), C58(H58A,H58B,H58C), C56(H56A,
 H56B,H56C), C27(H27A,H27B,H27C), C68(H68A,H68B,H68C), C6(H6A,H6B,H6C), C5(H5A,
 H5B,H5C), C67(H67A,H67B,H67C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C57(H57A,H57B,
 H57C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_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                   11.2294(5)
_cell_length_b                   20.1471(12)
_cell_length_c                   22.3970(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.753(2)
_cell_angle_gamma                90
_cell_volume                     4978.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      29.99
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_vrf_PLAT220_janssenm201105_0m   
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.4 Ratio 
RESPONSE: Due to the slight disorder the ellipsoids of the C-atoms are unequal.
;
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0841 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.8992.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            91075
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9791
_reflns_number_gt                8776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0001P)²+25.8785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9791
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_restrained_S_all      1.294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.674
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
In In -0.7276 1.3100 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
In1 In 0.5149(4) 0.64226(18) 0.6973(2) 0.0137(5) Uani 0.718(8) 1 d . . P A 1
P1 P 0.47803(16) 0.58275(9) 0.59432(13) 0.0211(8) Uani 0.718(8) 1 d . . P A 1
C31 C 0.1768(4) 0.5970(2) 0.5998(2) 0.0156(9) Uani 1 1 d . . . . .
C10 C 0.3549(4) 0.6962(2) 0.71707(19) 0.0135(9) Uani 1 1 d . . . . .
O1 O 0.5402(5) 0.7093(3) 0.6209(3) 0.0206(11) Uani 0.718(8) 1 d . . P A 1
C32 C 0.1401(4) 0.5354(2) 0.5775(2) 0.0197(10) Uani 1 1 d . . . . .
H32 H 0.118938 0.529434 0.534784 0.024 Uiso 1 1 calc R U . . .
N1 N 0.5652(4) 0.6563(2) 0.47444(19) 0.0262(9) Uani 1 1 d . . . . .
C11 C 0.3616(4) 0.7584(2) 0.7455(2) 0.0155(9) Uani 1 1 d . . . . .
N2 N 0.4795(4) 0.7465(2) 0.4954(2) 0.0313(10) Uani 1 1 d . . . . .
C20 C 0.4765(4) 0.7860(2) 0.7820(2) 0.0145(9) Uani 1 1 d . . . . .
C35 C 0.2069(4) 0.5526(2) 0.7023(2) 0.0157(9) Uani 1 1 d . . . . .
C21 C 0.5323(4) 0.8416(2) 0.7616(2) 0.0173(9) Uani 1 1 d . . . . .
C33 C 0.1327(4) 0.4815(2) 0.6154(2) 0.0201(10) Uani 1 1 d . . . . .
C55 C 0.8237(4) 0.6424(3) 0.6188(2) 0.0300(12) Uani 1 1 d . . . . .
C41 C 0.8033(4) 0.6278(2) 0.7271(2) 0.0155(9) Uani 1 1 d . . . . .
C40 C 0.6952(4) 0.6106(2) 0.7471(2) 0.0158(9) Uani 1 1 d . . . . .
C26 C 0.4913(5) 0.8685(3) 0.6982(2) 0.0323(13) Uani 1 1 d . . . . .
H26A H 0.493092 0.832880 0.668532 0.048 Uiso 1 1 calc R U . . .
H26B H 0.545739 0.904351 0.690767 0.048 Uiso 1 1 calc R U . . .
H26C H 0.408575 0.885690 0.694027 0.048 Uiso 1 1 calc R U . . .
C50 C 0.8093(4) 0.6718(2) 0.6740(2) 0.0189(10) Uani 1 1 d . . . . .
C30 C 0.2114(4) 0.6057(2) 0.6629(2) 0.0125(9) Uani 1 1 d . . . . .
C22 C 0.6285(4) 0.8723(2) 0.8003(2) 0.0189(10) Uani 1 1 d . . . . .
H22 H 0.664145 0.910897 0.786714 0.023 Uiso 1 1 calc R U . . .
C15 C 0.2384(4) 0.6737(2) 0.6893(2) 0.0143(9) Uani 1 1 d . . . . .
C36 C 0.1767(4) 0.6551(2) 0.5570(2) 0.0226(10) Uani 1 1 d . . . . .
H36A H 0.165362 0.638872 0.515064 0.034 Uiso 1 1 calc R U . . .
H36B H 0.254149 0.678713 0.567055 0.034 Uiso 1 1 calc R U . . .
H36C H 0.110411 0.685426 0.561101 0.034 Uiso 1 1 calc R U . . .
C38 C 0.2376(4) 0.5614(3) 0.7701(2) 0.0223(10) Uani 1 1 d . . . . .
H38A H 0.325282 0.567670 0.782648 0.033 Uiso 1 1 calc R U . . .
H38B H 0.212479 0.521913 0.790097 0.033 Uiso 1 1 calc R U . . .
H38C H 0.195160 0.600430 0.781828 0.033 Uiso 1 1 calc R U . . .
C60 C 0.6036(4) 0.5338(2) 0.8192(2) 0.0215(10) Uani 1 1 d . . . . .
C12 C 0.2587(4) 0.7969(2) 0.7447(2) 0.0222(10) Uani 1 1 d . . . . .
H12 H 0.265764 0.838833 0.764421 0.027 Uiso 1 1 calc R U . . .
C14 C 0.1363(4) 0.7136(2) 0.6883(2) 0.0185(10) Uani 1 1 d . . . . .
H14 H 0.059164 0.698048 0.668477 0.022 Uiso 1 1 calc R U . . .
C13 C 0.1454(4) 0.7748(3) 0.7155(2) 0.0250(8) Uani 1 1 d . . . . .
H13 H 0.075466 0.801641 0.714441 0.030 Uiso 1 1 calc R U . . .
C28 C 0.4508(5) 0.7069(3) 0.8660(2) 0.0279(11) Uani 1 1 d . . . . .
H28A H 0.365212 0.719144 0.862094 0.042 Uiso 1 1 calc R U . . .
H28B H 0.485937 0.699812 0.908981 0.042 Uiso 1 1 calc R U . . .
H28C H 0.457414 0.665995 0.843203 0.042 Uiso 1 1 calc R U . . .
C37 C 0.0805(5) 0.4168(3) 0.5902(3) 0.0312(12) Uani 1 1 d . . . . .
H37A H -0.007957 0.420298 0.579955 0.047 Uiso 1 1 calc R U . . .
H37B H 0.102943 0.381799 0.620695 0.047 Uiso 1 1 calc R U . . .
H37C H 0.112507 0.405755 0.553627 0.047 Uiso 1 1 calc R U . . .
C25 C 0.5183(4) 0.7621(2) 0.8410(2) 0.0187(10) Uani 1 1 d . . . . .
C34 C 0.1675(4) 0.4916(2) 0.6776(2) 0.0196(10) Uani 1 1 d . . . . .
H34 H 0.164144 0.455193 0.704271 0.024 Uiso 1 1 calc R U . . .
C23 C 0.6730(4) 0.8479(3) 0.8577(2) 0.0225(10) Uani 1 1 d . . . . .
C51 C 0.8152(4) 0.7403(3) 0.6807(2) 0.0272(12) Uani 1 1 d . . . . .
C44 C 0.8199(4) 0.5368(3) 0.8202(2) 0.0274(12) Uani 1 1 d . . . . .
H44 H 0.825230 0.504891 0.851807 0.033 Uiso 1 1 calc R U . . .
C61 C 0.5913(4) 0.5485(3) 0.8787(2) 0.0286(12) Uani 1 1 d . . . . .
C45 C 0.7062(4) 0.5632(2) 0.7942(2) 0.0203(10) Uani 1 1 d . . . . .
C24 C 0.6184(4) 0.7930(3) 0.8773(2) 0.0231(11) Uani 1 1 d . . . . .
H24 H 0.649301 0.775446 0.916480 0.028 Uiso 1 1 calc R U . . .
C66 C 0.6723(5) 0.5990(3) 0.9162(2) 0.0359(13) Uani 1 1 d . . . . .
H66A H 0.751460 0.578928 0.931829 0.054 Uiso 1 1 calc R U . . .
H66B H 0.635117 0.613386 0.950281 0.054 Uiso 1 1 calc R U . . .
H66C H 0.682759 0.637351 0.890784 0.054 Uiso 1 1 calc R U . . .
C54 C 0.8385(5) 0.6836(4) 0.5711(3) 0.0429(17) Uani 1 1 d . . . . .
H54 H 0.846589 0.664051 0.533471 0.051 Uiso 1 1 calc R U . . .
C65 C 0.5320(4) 0.4836(2) 0.7868(3) 0.0268(12) Uani 1 1 d . . . . .
C58 C 0.8281(5) 0.5689(3) 0.6120(3) 0.0437(16) Uani 1 1 d . . . . .
H58A H 0.900140 0.551437 0.638971 0.066 Uiso 1 1 calc R U . . .
H58B H 0.831899 0.557809 0.569796 0.066 Uiso 1 1 calc R U . . .
H58C H 0.755240 0.549126 0.622780 0.066 Uiso 1 1 calc R U . . .
C53 C 0.8421(5) 0.7511(4) 0.5762(3) 0.051(2) Uani 1 1 d . . . . .
C42 C 0.9155(4) 0.6010(2) 0.7541(2) 0.0229(11) Uani 1 1 d . . . . .
H42 H 0.986731 0.613969 0.739983 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5152(5) 0.6861(3) 0.5167(2) 0.0269(11) Uani 1 1 d . . . . .
C43 C 0.9231(4) 0.5562(3) 0.8007(2) 0.0250(8) Uani 1 1 d . . . . .
H43 H 0.999605 0.538745 0.819422 0.030 Uiso 1 1 calc R U . . .
C64 C 0.4507(5) 0.4494(3) 0.8154(3) 0.0344(13) Uani 1 1 d . . . . .
H64 H 0.402332 0.415429 0.793640 0.041 Uiso 1 1 calc R U . . .
C3 C 0.5653(4) 0.6997(3) 0.4262(2) 0.0281(12) Uani 1 1 d . . . . .
C56 C 0.8112(5) 0.7712(3) 0.7413(3) 0.0348(13) Uani 1 1 d . . . . .
H56A H 0.738937 0.755593 0.755741 0.052 Uiso 1 1 calc R U . . .
H56B H 0.808166 0.819589 0.737144 0.052 Uiso 1 1 calc R U . . .
H56C H 0.883885 0.758435 0.770460 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7783(4) 0.8819(3) 0.8984(2) 0.0297(12) Uani 1 1 d . . . . .
H27A H 0.843038 0.890261 0.875494 0.045 Uiso 1 1 calc R U . . .
H27B H 0.808933 0.853357 0.933306 0.045 Uiso 1 1 calc R U . . .
H27C H 0.750831 0.924189 0.912816 0.045 Uiso 1 1 calc R U . . .
C62 C 0.5070(5) 0.5140(3) 0.9047(3) 0.0395(15) Uani 1 1 d . . . . .
H62 H 0.496034 0.525328 0.944502 0.047 Uiso 1 1 calc R U . . .
C63 C 0.4380(5) 0.4629(3) 0.8732(3) 0.0454(17) Uani 1 1 d . . . . .
C68 C 0.5459(5) 0.4628(3) 0.7240(3) 0.0371(14) Uani 1 1 d . . . . .
H68A H 0.472013 0.474062 0.695010 0.056 Uiso 1 1 calc R U . . .
H68B H 0.559637 0.414836 0.723313 0.056 Uiso 1 1 calc R U . . .
H68C H 0.615114 0.486121 0.712787 0.056 Uiso 1 1 calc R U . . .
C52 C 0.8314(5) 0.7791(3) 0.6312(3) 0.0391(15) Uani 1 1 d . . . . .
H52 H 0.835289 0.826051 0.635523 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5089(5) 0.7552(3) 0.4389(2) 0.0310(12) Uani 1 1 d . . . . .
C6 C 0.6197(6) 0.6825(4) 0.3724(3) 0.0482(17) Uani 1 1 d . . . . .
H6A H 0.708145 0.680511 0.384519 0.072 Uiso 1 1 calc R U . . .
H6B H 0.597789 0.716478 0.340971 0.072 Uiso 1 1 calc R U . . .
H6C H 0.589050 0.639275 0.356401 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6067(6) 0.5876(3) 0.4755(3) 0.0436(15) Uani 1 1 d . . . . .
H5A H 0.620682 0.570993 0.517380 0.065 Uiso 1 1 calc R U . . .
H5B H 0.682333 0.585339 0.459769 0.065 Uiso 1 1 calc R U . . .
H5C H 0.544826 0.560298 0.450144 0.065 Uiso 1 1 calc R U . . .
C67 C 0.3473(7) 0.4251(5) 0.9029(3) 0.073(3) Uani 1 1 d . . . . .
H67A H 0.265141 0.433124 0.880272 0.109 Uiso 1 1 calc R U . . .
H67B H 0.353172 0.440316 0.944929 0.109 Uiso 1 1 calc R U . . .
H67C H 0.365228 0.377501 0.902728 0.109 Uiso 1 1 calc R U . . .
C1 C 0.5164(6) 0.6633(3) 0.5787(3) 0.0487(17) Uani 1 1 d . . . . .
C8 C 0.4078(7) 0.7928(3) 0.5251(3) 0.0473(17) Uani 1 1 d . . . . .
H8A H 0.326063 0.796639 0.500692 0.071 Uiso 1 1 calc R U . . .
H8B H 0.446880 0.836500 0.528673 0.071 Uiso 1 1 calc R U . . .
H8C H 0.402817 0.776156 0.565636 0.071 Uiso 1 1 calc R U . . .
C7 C 0.4811(7) 0.8179(3) 0.4028(3) 0.0476(17) Uani 1 1 d . . . . .
H7A H 0.395033 0.818572 0.383989 0.071 Uiso 1 1 calc R U . . .
H7B H 0.530469 0.819728 0.371087 0.071 Uiso 1 1 calc R U . . .
H7C H 0.499676 0.856287 0.429801 0.071 Uiso 1 1 calc R U . . .
C57 C 0.8627(8) 0.7938(5) 0.5233(4) 0.092(3) Uani 1 1 d . . . . .
H57A H 0.933184 0.777241 0.507851 0.138 Uiso 1 1 calc R U . . .
H57B H 0.877392 0.839802 0.537030 0.138 Uiso 1 1 calc R U . . .
H57C H 0.790869 0.792080 0.490905 0.138 Uiso 1 1 calc R U . . .
P1' P 0.5463(11) 0.7370(6) 0.6424(6) 0.077(3) Uani 0.282(8) 1 d . . P A -1
O2' O 0.4772(11) 0.5914(7) 0.6261(9) 0.0206(11) Uani 0.282(8) 1 d . . P A -1
In1' In 0.5240(10) 0.6557(5) 0.6948(6) 0.0129(11) Uani 0.282(8) 1 d . . P A -1


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
In1 P1 2.564(6) . ?
In1 C10 2.214(7) . ?
In1 O1 2.239(7) . ?
In1 C40 2.215(6) . ?
In1 C1 2.693(9) . ?
In1 P1' 2.333(12) . ?
In1 O2' 1.877(19) . ?
P1 C1 1.730(7) . ?
P1 O2' 0.734(17) . ?
P1 In1' 2.656(12) . ?
C31 C32 1.372(7) . ?
C31 C30 1.406(6) . ?
C31 C36 1.513(6) . ?
C10 C11 1.401(6) . ?
C10 C15 1.414(6) . ?
C10 In1' 2.208(13) . ?
O1 C1 1.316(9) . ?
O1 P1' 0.731(10) . ?
O1 In1' 2.011(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(7) . ?
N1 C2 1.330(6) . ?
N1 C3 1.389(7) . ?
N1 C5 1.459(7) . ?
C11 C20 1.499(6) . ?
C11 C12 1.389(7) . ?
N2 C2 1.342(7) . ?
N2 C4 1.378(7) . ?
N2 C8 1.469(7) . ?
C20 C21 1.401(6) . ?
C20 C25 1.403(6) . ?
C35 C30 1.394(6) . ?
C35 C38 1.504(6) . ?
C35 C34 1.386(6) . ?
C21 C26 1.509(7) . ?
C21 C22 1.396(6) . ?
C33 C37 1.497(7) . ?
C33 C34 1.391(7) . ?
C55 C50 1.406(7) . ?
C55 C54 1.387(8) . ?
C55 C58 1.491(9) . ?
C41 C40 1.414(6) . ?
C41 C50 1.495(6) . ?
C41 C42 1.399(6) . ?
C40 C45 1.412(6) . ?
C40 In1' 2.248(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C50 C51 1.389(7) . ?
C30 C15 1.500(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(7) . ?
C15 C14 1.398(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C60 C61 1.397(7) . ?
C60 C45 1.494(7) . ?
C60 C65 1.407(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.370(7) . ?
C13 H13 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C25 1.510(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C25 C24 1.403(7) . ?
C34 H34 0.9500 . ?
C23 C24 1.378(7) . ?
C23 C27 1.515(6) . ?
C51 C56 1.501(8) . ?
C51 C52 1.395(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.405(6) . ?
C44 C43 1.370(7) . ?
C61 C66 1.510(8) . ?
C61 C62 1.387(8) . ?
C24 H24 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C53 1.364(10) . ?
C65 C64 1.390(7) . ?
C65 C68 1.503(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C53 C52 1.381(10) . ?
C53 C57 1.517(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.371(7) . ?
C2 C1 1.461(8) . ?
C43 H43 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.356(9) . ?
C3 C4 1.342(8) . ?
C3 C6 1.490(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C63 1.399(9) . ?
C63 C67 1.522(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C52 H52 0.9500 . ?
C4 C7 1.500(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C1 P1' 2.043(15) . ?
C1 O2' 1.893(16) . ?
C1 In1' 2.589(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
P1' In1' 2.056(15) . ?
O2' In1' 2.005(19) . ?

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
P1 In1 C1 38.34(17) . . ?
C10 In1 P1 114.1(2) . . ?
C10 In1 O1 94.6(2) . . ?
C10 In1 C40 137.8(3) . . ?
C10 In1 C1 105.9(2) . . ?
C10 In1 P1' 84.9(3) . . ?
O1 In1 P1 67.5(2) . . ?
O1 In1 C1 29.1(2) . . ?
O1 In1 P1' 18.3(3) . . ?
C40 In1 P1 107.3(2) . . ?
C40 In1 O1 108.9(3) . . ?
C40 In1 C1 111.6(3) . . ?
C40 In1 P1' 106.7(4) . . ?
P1' In1 P1 85.6(4) . . ?
P1' In1 C1 47.3(4) . . ?
O2' In1 P1 6.7(5) . . ?
O2' In1 C10 112.0(5) . . ?
O2' In1 O1 73.7(6) . . ?
O2' In1 C40 108.1(4) . . ?
O2' In1 C1 44.7(5) . . ?
O2' In1 P1' 91.7(7) . . ?
In1 P1 In1' 6.3(3) . . ?
C1 P1 In1 74.9(3) . . ?
C1 P1 In1' 68.6(3) . . ?
O2' P1 In1 17.4(10) . . ?
O2' P1 C1 91.2(11) . . ?
O2' P1 In1' 23.5(11) . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 C36 120.3(4) . . ?
C30 C31 C36 120.6(4) . . ?
C11 C10 In1 123.6(3) . . ?
C11 C10 C15 117.0(4) . . ?
C11 C10 In1' 117.3(4) . . ?
C15 C10 In1 118.2(3) . . ?
C15 C10 In1' 123.1(4) . . ?
In1' C10 In1 7.8(3) . . ?
C1 O1 In1 94.9(5) . . ?
C1 O1 In1' 100.1(5) . . ?
P1' O1 In1 88.1(12) . . ?
P1' O1 C1 172.7(14) . . ?
P1' O1 In1' 83.1(12) . . ?
In1' O1 In1 5.2(4) . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.2(4) . . ?
C33 C32 H32 118.9 . . ?
C2 N1 C3 109.3(4) . . ?
C2 N1 C5 126.3(5) . . ?
C3 N1 C5 124.3(5) . . ?
C10 C11 C20 123.2(4) . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 C20 115.4(4) . . ?
C2 N2 C4 109.6(5) . . ?
C2 N2 C8 124.6(5) . . ?
C4 N2 C8 125.5(5) . . ?
C21 C20 C11 120.7(4) . . ?
C21 C20 C25 119.4(4) . . ?
C25 C20 C11 119.2(4) . . ?
C30 C35 C38 121.3(4) . . ?
C34 C35 C30 118.4(4) . . ?
C34 C35 C38 120.2(4) . . ?
C20 C21 C26 121.2(4) . . ?
C22 C21 C20 119.5(4) . . ?
C22 C21 C26 119.3(4) . . ?
C32 C33 C37 121.0(5) . . ?
C32 C33 C34 117.4(4) . . ?
C34 C33 C37 121.4(5) . . ?
C50 C55 C58 121.3(5) . . ?
C54 C55 C50 118.4(6) . . ?
C54 C55 C58 120.3(5) . . ?
C40 C41 C50 124.5(4) . . ?
C42 C41 C40 121.7(4) . . ?
C42 C41 C50 113.7(4) . . ?
In1 C40 In1' 7.6(3) . . ?
C41 C40 In1 121.9(3) . . ?
C41 C40 In1' 115.9(4) . . ?
C45 C40 In1 121.1(3) . . ?
C45 C40 C41 116.3(4) . . ?
C45 C40 In1' 127.6(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C55 C50 C41 118.7(5) . . ?
C51 C50 C55 120.1(5) . . ?
C51 C50 C41 120.8(4) . . ?
C31 C30 C15 120.5(4) . . ?
C35 C30 C31 120.3(4) . . ?
C35 C30 C15 118.7(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 H22 119.2 . . ?
C10 C15 C30 124.7(4) . . ?
C14 C15 C10 120.8(4) . . ?
C14 C15 C30 114.4(4) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C61 C60 C45 119.5(4) . . ?
C61 C60 C65 119.7(5) . . ?
C65 C60 C45 120.0(5) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.9(4) . . ?
C14 C13 H13 120.6 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C25 C28 120.0(4) . . ?
C20 C25 C24 118.9(4) . . ?
C24 C25 C28 121.0(4) . . ?
C35 C34 C33 122.5(4) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C22 C23 C27 120.5(5) . . ?
C24 C23 C22 118.5(4) . . ?
C24 C23 C27 121.0(5) . . ?
C50 C51 C56 120.0(5) . . ?
C50 C51 C52 118.9(5) . . ?
C52 C51 C56 121.1(5) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(5) . . ?
C60 C61 C66 121.1(5) . . ?
C62 C61 C60 119.4(5) . . ?
C62 C61 C66 119.4(5) . . ?
C40 C45 C60 125.6(4) . . ?
C44 C45 C40 120.8(4) . . ?
C44 C45 C60 113.6(4) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 C25 121.9(5) . . ?
C23 C24 H24 119.0 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C55 C54 H54 118.7 . . ?
C53 C54 C55 122.5(6) . . ?
C53 C54 H54 118.7 . . ?
C60 C65 C68 122.2(5) . . ?
C64 C65 C60 118.7(5) . . ?
C64 C65 C68 119.0(5) . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C53 C52 118.5(6) . . ?
C54 C53 C57 120.5(7) . . ?
C52 C53 C57 121.0(8) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.8 . . ?
N1 C2 N2 107.1(4) . . ?
N1 C2 C1 127.2(5) . . ?
N2 C2 C1 125.0(5) . . ?
C44 C43 C42 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C65 C64 H64 118.8 . . ?
C63 C64 C65 122.3(5) . . ?
C63 C64 H64 118.8 . . ?
N1 C3 C6 122.9(5) . . ?
C4 C3 N1 107.0(5) . . ?
C4 C3 C6 130.2(5) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C63 120.9(6) . . ?
C63 C62 H62 119.5 . . ?
C64 C63 C62 118.9(5) . . ?
C64 C63 C67 121.0(6) . . ?
C62 C63 C67 120.0(7) . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.6(6) . . ?
C53 C52 H52 119.2 . . ?
N2 C4 C7 122.7(5) . . ?
C3 C4 N2 106.9(5) . . ?
C3 C4 C7 130.3(5) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
P1 C1 In1 66.8(2) . . ?
P1 C1 P1' 123.7(5) . . ?
P1 C1 O2' 22.8(5) . . ?
P1 C1 In1' 72.9(3) . . ?
O1 C1 In1 56.0(4) . . ?
O1 C1 P1 122.7(5) . . ?
O1 C1 C2 115.2(6) . . ?
O1 C1 P1' 2.6(5) . . ?
O1 C1 O2' 100.0(7) . . ?
O1 C1 In1' 49.9(4) . . ?
C2 C1 In1 170.7(5) . . ?
C2 C1 P1 121.9(5) . . ?
C2 C1 P1' 114.0(6) . . ?
C2 C1 O2' 144.2(7) . . ?
C2 C1 In1' 165.0(5) . . ?
P1' C1 In1 57.1(4) . . ?
P1' C1 In1' 51.1(4) . . ?
O2' C1 In1 44.2(6) . . ?
O2' C1 P1' 101.0(7) . . ?
O2' C1 In1' 50.3(5) . . ?
In1' C1 In1 6.1(3) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O1 P1' In1 73.6(11) . . ?
O1 P1' C1 4.7(9) . . ?
O1 P1' In1' 76.2(12) . . ?
C1 P1' In1 75.6(5) . . ?
C1 P1' In1' 78.3(6) . . ?
In1' P1' In1 3.0(4) . . ?
In1 O2' C1 91.2(6) . . ?
In1 O2' In1' 8.0(4) . . ?
P1 O2' In1 155.8(15) . . ?
P1 O2' C1 66.0(11) . . ?
P1 O2' In1' 148.1(15) . . ?
C1 O2' In1' 83.2(6) . . ?
C10 In1' P1 110.9(5) . . ?
C10 In1' C40 136.0(6) . . ?
C10 In1' C1 109.7(5) . . ?
O1 In1' P1 68.5(4) . . ?
O1 In1' C10 101.6(5) . . ?
O1 In1' C40 116.5(6) . . ?
O1 In1' C1 30.0(3) . . ?
O1 In1' P1' 20.7(3) . . ?
C40 In1' P1 103.3(5) . . ?
C40 In1' C1 114.3(5) . . ?
C1 In1' P1 38.5(2) . . ?
P1' In1' P1 89.0(6) . . ?
P1' In1' C10 92.1(5) . . ?
P1' In1' C40 115.9(6) . . ?
P1' In1' C1 50.6(5) . . ?
O2' In1' P1 8.4(5) . . ?
O2' In1' C10 107.4(6) . . ?
O2' In1' O1 76.5(7) . . ?
O2' In1' C40 102.4(6) . . ?
O2' In1' C1 46.6(5) . . ?
O2' In1' P1' 96.8(8) . . ?

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
In1 P1 C1 O1 -1.1(5) . . . . ?
In1 P1 C1 C2 -176.1(6) . . . . ?
In1 P1 C1 P1' -4.0(5) . . . . ?
In1 P1 C1 O2' -6.2(10) . . . . ?
In1 P1 C1 In1' 0.7(4) . . . . ?
In1 P1 O2' C1 20(3) . . . . ?
In1 P1 O2' In1' 4.2(14) . . . . ?
In1 C10 C11 C20 -18.9(6) . . . . ?
In1 C10 C11 C12 165.3(4) . . . . ?
In1 C10 C15 C30 19.3(6) . . . . ?
In1 C10 C15 C14 -165.1(4) . . . . ?
In1 O1 C1 P1 1.2(6) . . . . ?
In1 O1 C1 C2 176.5(5) . . . . ?
In1 O1 C1 P1' 114(11) . . . . ?
In1 O1 C1 O2' 3.2(5) . . . . ?
In1 O1 C1 In1' -1.0(5) . . . . ?
In1 O1 P1' C1 -115(11) . . . . ?
In1 O1 P1' In1' 1.6(5) . . . . ?
In1 C40 C45 C60 -5.2(7) . . . . ?
In1 C40 C45 C44 171.5(4) . . . . ?
In1 C1 O2' P1 -171.8(13) . . . . ?
In1 C1 O2' In1' -0.4(5) . . . . ?
P1 In1 O2' C1 -19(3) . . . . ?
P1 In1 O2' In1' -16(5) . . . . ?
P1 C1 O2' In1 171.8(13) . . . . ?
P1 C1 O2' In1' 171.4(13) . . . . ?
C31 C32 C33 C37 173.8(4) . . . . ?
C31 C32 C33 C34 -1.8(7) . . . . ?
C31 C30 C15 C10 -110.9(5) . . . . ?
C31 C30 C15 C14 73.3(5) . . . . ?
C10 In1 O2' P1 109(3) . . . . ?
C10 In1 O2' C1 90.7(5) . . . . ?
C10 In1 O2' In1' 93(4) . . . . ?
C10 C11 C20 C21 112.4(5) . . . . ?
C10 C11 C20 C25 -76.8(6) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C10 C15 C14 C13 -1.7(7) . . . . ?
O1 In1 O2' P1 21(3) . . . . ?
O1 In1 O2' C1 2.3(4) . . . . ?
O1 In1 O2' In1' 5(3) . . . . ?
O1 C1 O2' In1 -3.8(6) . . . . ?
O1 C1 O2' P1 -175.6(10) . . . . ?
O1 C1 O2' In1' -4.2(6) . . . . ?
C32 C31 C30 C35 -0.8(6) . . . . ?
C32 C31 C30 C15 -173.0(4) . . . . ?
C32 C33 C34 C35 0.8(7) . . . . ?
N1 C2 C1 P1 -49.0(8) . . . . ?
N1 C2 C1 O1 135.7(6) . . . . ?
N1 C2 C1 P1' 138.2(6) . . . . ?
N1 C2 C1 O2' -55.7(13) . . . . ?
N1 C2 C1 In1' 143.0(17) . . . . ?
N1 C3 C4 N2 2.4(6) . . . . ?
N1 C3 C4 C7 -178.9(6) . . . . ?
C11 C10 C15 C30 -172.8(4) . . . . ?
C11 C10 C15 C14 2.9(6) . . . . ?
C11 C20 C21 C26 -10.1(7) . . . . ?
C11 C20 C21 C22 170.5(4) . . . . ?
C11 C20 C25 C28 2.7(6) . . . . ?
C11 C20 C25 C24 -173.3(4) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
N2 C2 C1 P1 142.3(5) . . . . ?
N2 C2 C1 O1 -33.0(9) . . . . ?
N2 C2 C1 P1' -30.5(8) . . . . ?
N2 C2 C1 O2' 135.7(10) . . . . ?
N2 C2 C1 In1' -26(2) . . . . ?
C20 C11 C12 C13 -176.2(4) . . . . ?
C20 C21 C22 C23 2.3(7) . . . . ?
C20 C25 C24 C23 3.1(7) . . . . ?
C35 C30 C15 C10 76.8(6) . . . . ?
C35 C30 C15 C14 -99.1(5) . . . . ?
C21 C20 C25 C28 173.5(4) . . . . ?
C21 C20 C25 C24 -2.4(7) . . . . ?
C21 C22 C23 C24 -1.7(7) . . . . ?
C21 C22 C23 C27 179.4(4) . . . . ?
C55 C50 C51 C56 -174.4(4) . . . . ?
C55 C50 C51 C52 2.2(7) . . . . ?
C55 C54 C53 C52 0.6(9) . . . . ?
C55 C54 C53 C57 178.0(6) . . . . ?
C41 C40 C45 C60 -175.0(4) . . . . ?
C41 C40 C45 C44 1.6(7) . . . . ?
C41 C50 C51 C56 -2.2(7) . . . . ?
C41 C50 C51 C52 174.4(4) . . . . ?
C41 C42 C43 C44 1.2(8) . . . . ?
C40 In1 O2' P1 -84(3) . . . . ?
C40 In1 O2' C1 -102.7(5) . . . . ?
C40 In1 O2' In1' -100(4) . . . . ?
C40 C41 C50 C55 -101.9(5) . . . . ?
C40 C41 C50 C51 85.8(6) . . . . ?
C40 C41 C42 C43 0.7(7) . . . . ?
C26 C21 C22 C23 -177.1(5) . . . . ?
C50 C55 C54 C53 1.3(8) . . . . ?
C50 C41 C40 In1 4.0(6) . . . . ?
C50 C41 C40 C45 173.8(4) . . . . ?
C50 C41 C40 In1' -1.4(7) . . . . ?
C50 C41 C42 C43 -175.6(5) . . . . ?
C50 C51 C52 C53 -0.2(8) . . . . ?
C30 C31 C32 C33 1.7(7) . . . . ?
C30 C35 C34 C33 0.1(7) . . . . ?
C30 C15 C14 C13 174.3(4) . . . . ?
C22 C23 C24 C25 -1.0(7) . . . . ?
C15 C10 C11 C20 173.9(4) . . . . ?
C15 C10 C11 C12 -2.0(6) . . . . ?
C15 C14 C13 C12 -0.3(7) . . . . ?
C36 C31 C32 C33 -176.5(4) . . . . ?
C36 C31 C30 C35 177.5(4) . . . . ?
C36 C31 C30 C15 5.3(6) . . . . ?
C38 C35 C30 C31 -177.0(4) . . . . ?
C38 C35 C30 C15 -4.6(6) . . . . ?
C38 C35 C34 C33 177.0(4) . . . . ?
C60 C61 C62 C63 2.8(8) . . . . ?
C60 C65 C64 C63 0.1(8) . . . . ?
C12 C11 C20 C21 -71.5(6) . . . . ?
C12 C11 C20 C25 99.2(5) . . . . ?
C28 C25 C24 C23 -172.8(5) . . . . ?
C37 C33 C34 C35 -174.7(4) . . . . ?
C25 C20 C21 C26 179.2(4) . . . . ?
C25 C20 C21 C22 -0.2(6) . . . . ?
C34 C35 C30 C31 -0.1(6) . . . . ?
C34 C35 C30 C15 172.3(4) . . . . ?
C61 C60 C45 C40 -112.7(6) . . . . ?
C61 C60 C45 C44 70.4(6) . . . . ?
C61 C60 C65 C64 -0.4(7) . . . . ?
C61 C60 C65 C68 -176.5(5) . . . . ?
C61 C62 C63 C64 -3.0(9) . . . . ?
C61 C62 C63 C67 179.1(6) . . . . ?
C45 C60 C61 C66 6.2(7) . . . . ?
C45 C60 C61 C62 -170.8(5) . . . . ?
C45 C60 C65 C64 169.4(4) . . . . ?
C45 C60 C65 C68 -6.8(7) . . . . ?
C45 C44 C43 C42 -1.6(8) . . . . ?
C66 C61 C62 C63 -174.3(5) . . . . ?
C54 C55 C50 C41 -175.1(4) . . . . ?
C54 C55 C50 C51 -2.7(7) . . . . ?
C54 C53 C52 C51 -1.2(9) . . . . ?
C65 C60 C61 C66 176.0(5) . . . . ?
C65 C60 C61 C62 -1.0(7) . . . . ?
C65 C60 C45 C40 77.5(6) . . . . ?
C65 C60 C45 C44 -99.3(5) . . . . ?
C65 C64 C63 C62 1.6(9) . . . . ?
C65 C64 C63 C67 179.4(6) . . . . ?
C58 C55 C50 C41 2.4(7) . . . . ?
C58 C55 C50 C51 174.8(5) . . . . ?
C58 C55 C54 C53 -176.2(5) . . . . ?
C42 C41 C40 In1 -171.9(4) . . . . ?
C42 C41 C40 C45 -2.1(7) . . . . ?
C42 C41 C40 In1' -177.3(5) . . . . ?
C42 C41 C50 C55 74.3(5) . . . . ?
C42 C41 C50 C51 -98.0(5) . . . . ?
C2 N1 C3 C4 -2.9(6) . . . . ?
C2 N1 C3 C6 177.4(5) . . . . ?
C2 N2 C4 C3 -1.1(6) . . . . ?
C2 N2 C4 C7 -180.0(5) . . . . ?
C2 C1 O2' In1 -173.5(8) . . . . ?
C2 C1 O2' P1 14.7(16) . . . . ?
C2 C1 O2' In1' -173.8(9) . . . . ?
C43 C44 C45 C40 0.2(8) . . . . ?
C43 C44 C45 C60 177.2(5) . . . . ?
C3 N1 C2 N2 2.2(6) . . . . ?
C3 N1 C2 C1 -168.1(5) . . . . ?
C56 C51 C52 C53 176.3(5) . . . . ?
C27 C23 C24 C25 177.9(4) . . . . ?
C68 C65 C64 C63 176.4(5) . . . . ?
C4 N2 C2 N1 -0.7(6) . . . . ?
C4 N2 C2 C1 169.9(5) . . . . ?
C6 C3 C4 N2 -178.0(5) . . . . ?
C6 C3 C4 C7 0.7(10) . . . . ?
C5 N1 C2 N2 -173.9(5) . . . . ?
C5 N1 C2 C1 15.7(9) . . . . ?
C5 N1 C3 C4 173.3(5) . . . . ?
C5 N1 C3 C6 -6.3(8) . . . . ?
C1 In1 O2' P1 19(3) . . . . ?
C1 In1 O2' In1' 3(4) . . . . ?
C1 P1 O2' In1 -20(3) . . . . ?
C1 P1 O2' In1' -16(2) . . . . ?
C8 N2 C2 N1 172.9(5) . . . . ?
C8 N2 C2 C1 -16.5(9) . . . . ?
C8 N2 C4 C3 -174.7(5) . . . . ?
C8 N2 C4 C7 6.5(9) . . . . ?
C57 C53 C52 C51 -178.5(6) . . . . ?
P1' In1 O2' P1 24(3) . . . . ?
P1' In1 O2' C1 5.4(5) . . . . ?
P1' In1 O2' In1' 8(3) . . . . ?
P1' C1 O2' In1 -6.3(6) . . . . ?
P1' C1 O2' P1 -178.1(9) . . . . ?
P1' C1 O2' In1' -6.7(7) . . . . ?
O2' P1 C1 In1 6.2(10) . . . . ?
O2' P1 C1 O1 5.1(11) . . . . ?
O2' P1 C1 C2 -169.9(11) . . . . ?
O2' P1 C1 P1' 2.2(11) . . . . ?
O2' P1 C1 In1' 6.9(10) . . . . ?
In1' P1 C1 In1 -0.7(4) . . . . ?
In1' P1 C1 O1 -1.8(6) . . . . ?
In1' P1 C1 C2 -176.8(6) . . . . ?
In1' P1 C1 P1' -4.7(6) . . . . ?
In1' P1 C1 O2' -6.9(10) . . . . ?
In1' P1 O2' In1 -4.2(14) . . . . ?
In1' P1 O2' C1 16(2) . . . . ?
In1' C10 C11 C20 -24.1(6) . . . . ?
In1' C10 C11 C12 160.1(5) . . . . ?
In1' C10 C15 C30 26.3(7) . . . . ?
In1' C10 C15 C14 -158.1(5) . . . . ?
In1' O1 C1 In1 1.0(5) . . . . ?
In1' O1 C1 P1 2.2(7) . . . . ?
In1' O1 C1 C2 177.5(6) . . . . ?
In1' O1 C1 P1' 115(11) . . . . ?
In1' O1 C1 O2' 4.2(6) . . . . ?
In1' O1 P1' In1 -1.6(5) . . . . ?
In1' O1 P1' C1 -116(11) . . . . ?
In1' C40 C45 C60 -0.5(8) . . . . ?
In1' C40 C45 C44 176.2(5) . . . . ?
In1' C1 O2' In1 0.4(5) . . . . ?
In1' C1 O2' P1 -171.4(13) . . . . ?

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 1.000 225.2 47.8 '1 C7H8'
2 0.500 0.000 0.500 225.2 47.8 '1 C7H8'

####################################################################### 
# 
# 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_janssenm210310_0m
_database_code_depnum_ccdc_archive 'CCDC 2105258'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;
_smtbx_masks_special_details     ?
_audit_creation_date             2022-01-17
_audit_creation_method           
;
FinalCif V96 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C56 H62 Ga N2 O P Te'
_chemical_formula_moiety         'C56 H62 Ga N2 O P Te'
_chemical_formula_weight         1007.36
_exptl_crystal_colour_primary    red
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C52(H52), C44(H44), C12(H12), C54(H54), C24(H24),
 C14(H14), C13(H13), C62(H62), C22(H22), C32(H32), C64(H64), C34(H34)
2.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C58(H58A,H58B,H58C), C67(H67A,H67B,H67C), C28(H28A,H28B,
 H28C), C56(H56A,H56B,H56C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C),
 C7(H7A,H7B,H7C), C36(H36A,H36B,H36C), C57(H57A,H57B,H57C), C26(H26A,H26B,H26C),
  C27(H27A,H27B,H27C), C38(H38A,H38B,H38C), C68(H68A,H68B,H68C), C37(H37A,H37B,
 H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_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                   11.6850(8)
_cell_length_b                   33.106(2)
_cell_length_c                   13.6771(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.903(2)
_cell_angle_gamma                90
_cell_volume                     4942.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01
_cell_measurement_reflns_used    9192
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      33.06
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.8986.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.601
_shelx_estimated_absorpt_T_max   0.879
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.01
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            113392
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_theta_min         2.327
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12243
_reflns_number_gt                10846
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0149P)²+26.6578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12243
_refine_ls_number_parameters     575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Ga Ga 0.2307 1.6083 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Te1 Te 0.67246(3) 0.32020(2) 0.37721(2) 0.02031(7) Uani 1 1 d . . . . .
Ga1 Ga 0.70671(4) 0.37084(2) 0.24207(3) 0.01250(9) Uani 1 1 d . . . . .
P1 P 0.78372(10) 0.26970(3) 0.32088(8) 0.0211(2) Uani 1 1 d . . . . .
O1 O 0.8018(2) 0.33303(8) 0.1970(2) 0.0177(5) Uani 1 1 d . . . . .
N1 N 0.9709(3) 0.29072(10) 0.1304(2) 0.0169(6) Uani 1 1 d . . . . .
N2 N 0.9169(3) 0.23294(10) 0.1741(2) 0.0169(6) Uani 1 1 d . . . . .
C42 C 0.3534(3) 0.41946(12) 0.0560(3) 0.0190(7) Uani 1 1 d . . . . .
H42 H 0.296167 0.437396 0.067842 0.023 Uiso 1 1 calc R U . . .
C43 C 0.3364(4) 0.40721(13) -0.0450(3) 0.0240(8) Uani 1 1 d . . . . .
H43 H 0.271585 0.418087 -0.102838 0.029 Uiso 1 1 calc R U . . .
C50 C 0.4430(3) 0.41504(11) 0.2461(3) 0.0145(7) Uani 1 1 d . . . . .
C51 C 0.4642(3) 0.45367(12) 0.2911(3) 0.0169(7) Uani 1 1 d . . . . .
C3 C 1.0349(3) 0.26112(12) 0.0985(3) 0.0171(7) Uani 1 1 d . . . . .
C55 C 0.3847(3) 0.38586(12) 0.2870(3) 0.0174(7) Uani 1 1 d . . . . .
C41 C 0.4540(3) 0.40570(11) 0.1412(3) 0.0143(7) Uani 1 1 d . . . . .
C52 C 0.4286(3) 0.46186(12) 0.3764(3) 0.0182(7) Uani 1 1 d . . . . .
H52 H 0.440478 0.488309 0.405250 0.022 Uiso 1 1 calc R U . . .
C2 C 0.8997(3) 0.27346(11) 0.1781(3) 0.0157(7) Uani 1 1 d . . . . .
C4 C 1.0012(3) 0.22515(12) 0.1267(3) 0.0180(7) Uani 1 1 d . . . . .
C44 C 0.4152(4) 0.37898(13) -0.0602(3) 0.0232(8) Uani 1 1 d . . . . .
H44 H 0.400511 0.369052 -0.128804 0.028 Uiso 1 1 calc R U . . .
C63 C 0.6787(3) 0.26190(13) -0.0745(3) 0.0215(8) Uani 1 1 d . . . . .
C66 C 0.4664(4) 0.28215(12) 0.0747(3) 0.0225(8) Uani 1 1 d . . . . .
H66A H 0.443645 0.253509 0.068462 0.034 Uiso 1 1 calc R U . . .
H66B H 0.392583 0.298678 0.044160 0.034 Uiso 1 1 calc R U . . .
H66C H 0.506529 0.289124 0.148790 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8548(3) 0.49143(12) 0.2813(3) 0.0170(7) Uani 1 1 d . . . . .
H12 H 0.865032 0.512273 0.237340 0.020 Uiso 1 1 calc R U . . .
C54 C 0.3565(4) 0.39483(13) 0.3748(3) 0.0213(8) Uani 1 1 d . . . . .
H54 H 0.322374 0.374289 0.404541 0.026 Uiso 1 1 calc R U . . .
C58 C 0.3423(4) 0.34617(12) 0.2311(3) 0.0239(8) Uani 1 1 d . . . . .
H58A H 0.291538 0.351395 0.157858 0.036 Uiso 1 1 calc R U . . .
H58B H 0.294123 0.331382 0.265135 0.036 Uiso 1 1 calc R U . . .
H58C H 0.413685 0.330019 0.233947 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8376(3) 0.42975(12) 0.4125(3) 0.0170(7) Uani 1 1 d . . . . .
C53 C 0.3764(4) 0.43263(14) 0.4204(3) 0.0230(8) Uani 1 1 d . . . . .
C24 C 0.9847(4) 0.43956(12) 0.0442(3) 0.0205(8) Uani 1 1 d . . . . .
H24 H 1.061970 0.430641 0.044098 0.025 Uiso 1 1 calc R U . . .
C14 C 0.8623(3) 0.46933(13) 0.4485(3) 0.0216(8) Uani 1 1 d . . . . .
H14 H 0.876981 0.474897 0.520096 0.026 Uiso 1 1 calc R U . . .
C1 C 0.8240(3) 0.29498(11) 0.2274(3) 0.0155(7) Uani 1 1 d . . . . .
C10 C 0.8082(3) 0.42060(11) 0.3040(3) 0.0139(7) Uani 1 1 d . . . . .
C40 C 0.5439(3) 0.38025(11) 0.1257(3) 0.0141(7) Uani 1 1 d . . . . .
C45 C 0.5163(3) 0.36464(11) 0.0230(3) 0.0162(7) Uani 1 1 d . . . . .
C23 C 0.8992(4) 0.45496(12) -0.0480(3) 0.0201(8) Uani 1 1 d . . . . .
C13 C 0.8659(3) 0.50064(12) 0.3833(3) 0.0201(8) Uani 1 1 d . . . . .
H13 H 0.875712 0.527777 0.407469 0.024 Uiso 1 1 calc R U . . .
C25 C 0.9598(3) 0.43694(11) 0.1360(3) 0.0174(7) Uani 1 1 d . . . . .
C62 C 0.6023(4) 0.25719(12) -0.0180(3) 0.0214(8) Uani 1 1 d . . . . .
H62 H 0.582728 0.230639 -0.002851 0.026 Uiso 1 1 calc R U . . .
C67 C 0.7279(4) 0.22586(14) -0.1140(3) 0.0282(9) Uani 1 1 d . . . . .
H67A H 0.788027 0.211783 -0.054810 0.042 Uiso 1 1 calc R U . . .
H67B H 0.767336 0.234898 -0.162545 0.042 Uiso 1 1 calc R U . . .
H67C H 0.660442 0.207463 -0.150380 0.042 Uiso 1 1 calc R U . . .
C61 C 0.5528(3) 0.29002(12) 0.0176(3) 0.0188(7) Uani 1 1 d . . . . .
C28 C 1.0634(4) 0.42573(14) 0.2354(3) 0.0267(9) Uani 1 1 d . . . . .
H28A H 1.137344 0.420185 0.219593 0.040 Uiso 1 1 calc R U . . .
H28B H 1.040885 0.401583 0.265932 0.040 Uiso 1 1 calc R U . . .
H28C H 1.079272 0.448127 0.285369 0.040 Uiso 1 1 calc R U . . .
C56 C 0.5239(4) 0.48653(12) 0.2502(3) 0.0192(7) Uani 1 1 d . . . . .
H56A H 0.612941 0.482714 0.277723 0.029 Uiso 1 1 calc R U . . .
H56B H 0.503919 0.512877 0.272581 0.029 Uiso 1 1 calc R U . . .
H56C H 0.493790 0.485413 0.173545 0.029 Uiso 1 1 calc R U . . .
C60 C 0.5819(3) 0.32946(12) -0.0044(3) 0.0184(7) Uani 1 1 d . . . . .
C11 C 0.8291(3) 0.45231(11) 0.2419(3) 0.0149(7) Uani 1 1 d . . . . .
C31 C 0.9616(4) 0.37213(14) 0.5187(3) 0.0235(8) Uani 1 1 d . . . . .
C8 C 0.8558(5) 0.20092(13) 0.2107(4) 0.0302(10) Uani 1 1 d . . . . .
H8A H 0.898150 0.196887 0.286008 0.045 Uiso 1 1 calc R U . . .
H8B H 0.857743 0.175781 0.173488 0.045 Uiso 1 1 calc R U . . .
H8C H 0.770520 0.208647 0.197060 0.045 Uiso 1 1 calc R U . . .
C6 C 1.1232(4) 0.27065(13) 0.0462(4) 0.0277(9) Uani 1 1 d . . . . .
H6A H 1.080895 0.285162 -0.019194 0.042 Uiso 1 1 calc R U . . .
H6B H 1.157837 0.245519 0.030947 0.042 Uiso 1 1 calc R U . . .
H6C H 1.189198 0.287579 0.092464 0.042 Uiso 1 1 calc R U . . .
C30 C 0.8614(3) 0.39862(12) 0.4979(3) 0.0178(7) Uani 1 1 d . . . . .
C5 C 0.9840(4) 0.33378(13) 0.1116(4) 0.0294(9) Uani 1 1 d . . . . .
H5A H 1.068400 0.339285 0.116860 0.044 Uiso 1 1 calc R U . . .
H5B H 0.964631 0.349827 0.163846 0.044 Uiso 1 1 calc R U . . .
H5C H 0.927689 0.341001 0.041387 0.044 Uiso 1 1 calc R U . . .
C7 C 1.0417(4) 0.18340(13) 0.1134(3) 0.0258(9) Uani 1 1 d . . . . .
H7A H 1.065142 0.168969 0.180222 0.039 Uiso 1 1 calc R U . . .
H7B H 1.112058 0.184815 0.090515 0.039 Uiso 1 1 calc R U . . .
H7C H 0.974339 0.169020 0.060681 0.039 Uiso 1 1 calc R U . . .
C36 C 1.0370(4) 0.37039(14) 0.4502(3) 0.0269(9) Uani 1 1 d . . . . .
H36A H 0.989637 0.357267 0.383795 0.040 Uiso 1 1 calc R U . . .
H36B H 1.111874 0.354908 0.485402 0.040 Uiso 1 1 calc R U . . .
H36C H 1.058615 0.397870 0.436460 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8448(3) 0.44809(11) 0.1377(3) 0.0154(7) Uani 1 1 d . . . . .
C21 C 0.7576(3) 0.46356(11) 0.0452(3) 0.0168(7) Uani 1 1 d . . . . .
C22 C 0.7873(4) 0.46697(12) -0.0453(3) 0.0202(8) Uani 1 1 d . . . . .
H22 H 0.728262 0.477930 -0.106850 0.024 Uiso 1 1 calc R U . . .
C32 C 0.9924(4) 0.34642(15) 0.6055(3) 0.0305(10) Uani 1 1 d . . . . .
H32 H 1.059913 0.328566 0.618576 0.037 Uiso 1 1 calc R U . . .
C57 C 0.3422(4) 0.44185(17) 0.5140(4) 0.0359(11) Uani 1 1 d . . . . .
H57A H 0.408664 0.433374 0.577820 0.054 Uiso 1 1 calc R U . . .
H57B H 0.267076 0.427247 0.508182 0.054 Uiso 1 1 calc R U . . .
H57C H 0.328471 0.470955 0.517052 0.054 Uiso 1 1 calc R U . . .
C64 C 0.7047(4) 0.30095(13) -0.0962(3) 0.0239(9) Uani 1 1 d . . . . .
H64 H 0.756896 0.304869 -0.135104 0.029 Uiso 1 1 calc R U . . .
C33 C 0.9278(4) 0.34613(16) 0.6730(3) 0.0322(10) Uani 1 1 d . . . . .
C65 C 0.6572(4) 0.33472(13) -0.0633(3) 0.0220(8) Uani 1 1 d . . . . .
C26 C 0.6329(4) 0.47638(14) 0.0415(3) 0.0252(9) Uani 1 1 d . . . . .
H26A H 0.598698 0.455509 0.073967 0.038 Uiso 1 1 calc R U . . .
H26B H 0.579027 0.480151 -0.031461 0.038 Uiso 1 1 calc R U . . .
H26C H 0.639612 0.501845 0.079718 0.038 Uiso 1 1 calc R U . . .
C27 C 0.9310(4) 0.45877(14) -0.1452(3) 0.0286(9) Uani 1 1 d . . . . .
H27A H 1.002974 0.476175 -0.130610 0.043 Uiso 1 1 calc R U . . .
H27B H 0.861591 0.470633 -0.201599 0.043 Uiso 1 1 calc R U . . .
H27C H 0.948927 0.431964 -0.166531 0.043 Uiso 1 1 calc R U . . .
C35 C 0.7962(4) 0.39875(13) 0.5665(3) 0.0217(8) Uani 1 1 d . . . . .
C38 C 0.6861(4) 0.42521(16) 0.5486(3) 0.0312(10) Uani 1 1 d . . . . .
H38A H 0.712880 0.452448 0.574974 0.047 Uiso 1 1 calc R U . . .
H38B H 0.635497 0.413926 0.585769 0.047 Uiso 1 1 calc R U . . .
H38C H 0.637967 0.426508 0.473565 0.047 Uiso 1 1 calc R U . . .
C68 C 0.6898(5) 0.37604(14) -0.0894(4) 0.0336(11) Uani 1 1 d . . . . .
H68A H 0.614995 0.390441 -0.131104 0.050 Uiso 1 1 calc R U . . .
H68B H 0.744127 0.373724 -0.129580 0.050 Uiso 1 1 calc R U . . .
H68C H 0.731545 0.391016 -0.024612 0.050 Uiso 1 1 calc R U . . .
C34 C 0.8306(4) 0.37257(15) 0.6518(3) 0.0270(9) Uani 1 1 d . . . . .
H34 H 0.785296 0.372932 0.697302 0.032 Uiso 1 1 calc R U . . .
C37 C 0.9639(6) 0.3177(2) 0.7651(4) 0.0547(17) Uani 1 1 d . . . . .
H37A H 0.899781 0.297276 0.754286 0.082 Uiso 1 1 calc R U . . .
H37B H 0.974107 0.332935 0.829113 0.082 Uiso 1 1 calc R U . . .
H37C H 1.041227 0.304365 0.771865 0.082 Uiso 1 1 calc R U . . .


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
Te1 Ga1 2.6296(5) . ?
Te1 P1 2.4070(11) . ?
Ga1 O1 1.916(3) . ?
Ga1 C10 2.030(4) . ?
Ga1 C40 2.022(4) . ?
P1 C1 1.729(4) . ?
O1 C1 1.322(4) . ?
N1 C3 1.394(5) . ?
N1 C2 1.354(5) . ?
N1 C5 1.466(5) . ?
N2 C2 1.360(5) . ?
N2 C4 1.383(5) . ?
N2 C8 1.462(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(5) . ?
C42 C41 1.403(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(6) . ?
C50 C51 1.402(5) . ?
C50 C55 1.408(5) . ?
C50 C41 1.518(5) . ?
C51 C52 1.398(5) . ?
C51 C56 1.504(5) . ?
C3 C4 1.353(5) . ?
C3 C6 1.484(6) . ?
C55 C54 1.385(5) . ?
C55 C58 1.512(5) . ?
C41 C40 1.420(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.391(6) . ?
C2 C1 1.473(5) . ?
C4 C7 1.493(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(5) . ?
C63 C62 1.381(6) . ?
C63 C67 1.506(5) . ?
C63 C64 1.385(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C61 1.505(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(5) . ?
C12 C11 1.394(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.381(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C15 C14 1.393(6) . ?
C15 C10 1.431(5) . ?
C15 C30 1.507(5) . ?
C53 C57 1.502(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.396(6) . ?
C24 C25 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.378(6) . ?
C10 C11 1.426(5) . ?
C40 C45 1.422(5) . ?
C45 C60 1.513(5) . ?
C23 C22 1.380(6) . ?
C23 C27 1.508(5) . ?
C13 H13 0.9500 . ?
C25 C28 1.510(5) . ?
C25 C20 1.403(5) . ?
C62 H62 0.9500 . ?
C62 C61 1.398(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C61 C60 1.408(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C60 C65 1.399(5) . ?
C11 C20 1.506(5) . ?
C31 C30 1.409(6) . ?
C31 C36 1.499(6) . ?
C31 C32 1.399(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C30 C35 1.403(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C20 C21 1.407(5) . ?
C21 C22 1.404(5) . ?
C21 C26 1.501(5) . ?
C22 H22 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.386(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C65 1.393(5) . ?
C33 C34 1.380(6) . ?
C33 C37 1.508(6) . ?
C65 C68 1.497(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C35 C38 1.503(6) . ?
C35 C34 1.393(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C34 H34 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
P1 Te1 Ga1 89.02(3) . . ?
O1 Ga1 Te1 93.48(8) . . ?
O1 Ga1 C10 110.17(13) . . ?
O1 Ga1 C40 109.79(13) . . ?
C10 Ga1 Te1 115.89(10) . . ?
C40 Ga1 Te1 108.35(10) . . ?
C40 Ga1 C10 116.69(14) . . ?
C1 P1 Te1 102.79(13) . . ?
C1 O1 Ga1 126.3(2) . . ?
C3 N1 C5 121.8(3) . . ?
C2 N1 C3 110.2(3) . . ?
C2 N1 C5 128.0(3) . . ?
C2 N2 C4 110.1(3) . . ?
C2 N2 C8 127.1(3) . . ?
C4 N2 C8 122.8(3) . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 118.9(4) . . ?
C44 C43 H43 120.5 . . ?
C51 C50 C55 119.1(3) . . ?
C51 C50 C41 122.6(3) . . ?
C55 C50 C41 116.9(3) . . ?
C50 C51 C56 121.9(3) . . ?
C52 C51 C50 119.0(4) . . ?
C52 C51 C56 119.1(3) . . ?
N1 C3 C6 123.0(3) . . ?
C4 C3 N1 106.6(3) . . ?
C4 C3 C6 130.4(4) . . ?
C50 C55 C58 120.8(3) . . ?
C54 C55 C50 119.7(4) . . ?
C54 C55 C58 119.2(4) . . ?
C42 C41 C50 113.0(3) . . ?
C42 C41 C40 120.9(3) . . ?
C40 C41 C50 125.3(3) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 C51 122.3(4) . . ?
C53 C52 H52 118.9 . . ?
N1 C2 N2 105.8(3) . . ?
N1 C2 C1 126.1(3) . . ?
N2 C2 C1 128.1(3) . . ?
N2 C4 C7 122.6(4) . . ?
C3 C4 N2 107.3(3) . . ?
C3 C4 C7 130.0(4) . . ?
C43 C44 H44 119.2 . . ?
C43 C44 C45 121.5(4) . . ?
C45 C44 H44 119.2 . . ?
C62 C63 C67 121.1(4) . . ?
C62 C63 C64 117.4(4) . . ?
C64 C63 C67 121.4(4) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C11 121.5(4) . . ?
C11 C12 H12 119.3 . . ?
C55 C54 H54 118.9 . . ?
C53 C54 C55 122.2(4) . . ?
C53 C54 H54 118.9 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C14 C15 C10 120.6(3) . . ?
C14 C15 C30 114.3(3) . . ?
C10 C15 C30 124.6(3) . . ?
C52 C53 C57 121.3(4) . . ?
C54 C53 C52 117.6(4) . . ?
C54 C53 C57 121.1(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C25 C24 C23 121.7(4) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 C15 121.9(4) . . ?
C13 C14 H14 119.0 . . ?
O1 C1 P1 128.2(3) . . ?
O1 C1 C2 113.6(3) . . ?
C2 C1 P1 118.1(3) . . ?
C15 C10 Ga1 119.5(3) . . ?
C11 C10 Ga1 123.2(3) . . ?
C11 C10 C15 115.7(3) . . ?
C41 C40 Ga1 120.8(3) . . ?
C41 C40 C45 116.4(3) . . ?
C45 C40 Ga1 122.6(3) . . ?
C44 C45 C40 120.6(3) . . ?
C44 C45 C60 114.6(3) . . ?
C40 C45 C60 124.6(3) . . ?
C24 C23 C27 120.3(4) . . ?
C22 C23 C24 117.5(4) . . ?
C22 C23 C27 122.2(4) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 H13 120.9 . . ?
C24 C25 C28 118.1(3) . . ?
C24 C25 C20 120.7(4) . . ?
C20 C25 C28 121.0(3) . . ?
C63 C62 H62 118.8 . . ?
C63 C62 C61 122.5(4) . . ?
C61 C62 H62 118.8 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C61 C66 119.0(4) . . ?
C62 C61 C60 119.0(4) . . ?
C60 C61 C66 121.9(3) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C61 C60 C45 118.6(3) . . ?
C65 C60 C45 121.6(4) . . ?
C65 C60 C61 119.1(4) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 C20 111.7(3) . . ?
C10 C11 C20 126.9(3) . . ?
C30 C31 C36 122.0(4) . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 C36 118.5(4) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C31 C30 C15 119.5(3) . . ?
C35 C30 C15 121.5(4) . . ?
C35 C30 C31 118.5(4) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C20 C11 118.8(3) . . ?
C25 C20 C21 118.1(3) . . ?
C21 C20 C11 121.5(3) . . ?
C20 C21 C26 121.0(3) . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 C26 119.3(3) . . ?
C23 C22 C21 122.3(4) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.2(4) . . ?
C33 C32 H32 118.9 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C64 H64 118.8 . . ?
C63 C64 C65 122.4(4) . . ?
C65 C64 H64 118.8 . . ?
C32 C33 C37 120.3(4) . . ?
C34 C33 C32 117.3(4) . . ?
C34 C33 C37 122.4(4) . . ?
C60 C65 C68 121.1(4) . . ?
C64 C65 C60 119.5(4) . . ?
C64 C65 C68 119.4(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C35 C38 122.0(4) . . ?
C34 C35 C30 119.7(4) . . ?
C34 C35 C38 118.2(4) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C33 C34 C35 122.7(4) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
Te1 P1 C1 O1 1.7(4) . . . . ?
Te1 P1 C1 C2 177.2(2) . . . . ?
Ga1 O1 C1 P1 -4.7(5) . . . . ?
Ga1 O1 C1 C2 179.6(2) . . . . ?
Ga1 C10 C11 C12 154.4(3) . . . . ?
Ga1 C10 C11 C20 -35.0(5) . . . . ?
Ga1 C40 C45 C44 -165.7(3) . . . . ?
Ga1 C40 C45 C60 20.8(5) . . . . ?
N1 C3 C4 N2 0.5(4) . . . . ?
N1 C3 C4 C7 -179.2(4) . . . . ?
N1 C2 C1 P1 -157.9(3) . . . . ?
N1 C2 C1 O1 18.2(5) . . . . ?
N2 C2 C1 P1 19.4(5) . . . . ?
N2 C2 C1 O1 -164.5(3) . . . . ?
C42 C43 C44 C45 -4.5(7) . . . . ?
C42 C41 C40 Ga1 165.8(3) . . . . ?
C42 C41 C40 C45 -9.6(5) . . . . ?
C43 C42 C41 C50 -167.9(4) . . . . ?
C43 C42 C41 C40 2.7(6) . . . . ?
C43 C44 C45 C40 -2.8(6) . . . . ?
C43 C44 C45 C60 171.3(4) . . . . ?
C50 C51 C52 C53 2.1(6) . . . . ?
C50 C55 C54 C53 4.3(6) . . . . ?
C50 C41 C40 Ga1 -24.8(5) . . . . ?
C50 C41 C40 C45 159.8(3) . . . . ?
C51 C50 C55 C54 -4.2(5) . . . . ?
C51 C50 C55 C58 170.4(3) . . . . ?
C51 C50 C41 C42 -76.7(4) . . . . ?
C51 C50 C41 C40 113.2(4) . . . . ?
C51 C52 C53 C54 -2.1(6) . . . . ?
C51 C52 C53 C57 178.2(4) . . . . ?
C3 N1 C2 N2 -1.4(4) . . . . ?
C3 N1 C2 C1 176.4(3) . . . . ?
C55 C50 C51 C52 1.0(5) . . . . ?
C55 C50 C51 C56 -178.9(3) . . . . ?
C55 C50 C41 C42 89.7(4) . . . . ?
C55 C50 C41 C40 -80.4(5) . . . . ?
C55 C54 C53 C52 -1.2(6) . . . . ?
C55 C54 C53 C57 178.5(4) . . . . ?
C41 C42 C43 C44 4.5(6) . . . . ?
C41 C50 C51 C52 167.2(3) . . . . ?
C41 C50 C51 C56 -12.7(5) . . . . ?
C41 C50 C55 C54 -171.1(3) . . . . ?
C41 C50 C55 C58 3.5(5) . . . . ?
C41 C40 C45 C44 9.6(5) . . . . ?
C41 C40 C45 C60 -163.9(3) . . . . ?
C2 N1 C3 C4 0.5(4) . . . . ?
C2 N1 C3 C6 -178.3(4) . . . . ?
C2 N2 C4 C3 -1.4(4) . . . . ?
C2 N2 C4 C7 178.3(3) . . . . ?
C4 N2 C2 N1 1.7(4) . . . . ?
C4 N2 C2 C1 -176.0(3) . . . . ?
C44 C45 C60 C61 -96.6(4) . . . . ?
C44 C45 C60 C65 74.5(5) . . . . ?
C63 C62 C61 C66 177.5(4) . . . . ?
C63 C62 C61 C60 -0.2(6) . . . . ?
C63 C64 C65 C60 1.1(6) . . . . ?
C63 C64 C65 C68 179.8(4) . . . . ?
C66 C61 C60 C45 -4.9(5) . . . . ?
C66 C61 C60 C65 -176.2(4) . . . . ?
C12 C11 C20 C25 89.8(4) . . . . ?
C12 C11 C20 C21 -75.6(4) . . . . ?
C58 C55 C54 C53 -170.3(4) . . . . ?
C15 C14 C13 C12 -5.5(6) . . . . ?
C15 C10 C11 C12 -11.1(5) . . . . ?
C15 C10 C11 C20 159.4(3) . . . . ?
C15 C30 C35 C38 10.2(6) . . . . ?
C15 C30 C35 C34 -172.4(4) . . . . ?
C24 C23 C22 C21 -1.0(6) . . . . ?
C24 C25 C20 C11 -168.6(3) . . . . ?
C24 C25 C20 C21 -2.7(5) . . . . ?
C14 C15 C10 Ga1 -154.5(3) . . . . ?
C14 C15 C10 C11 11.6(5) . . . . ?
C14 C15 C30 C31 -109.1(4) . . . . ?
C14 C15 C30 C35 62.3(5) . . . . ?
C10 C15 C14 C13 -3.5(6) . . . . ?
C10 C15 C30 C31 62.8(5) . . . . ?
C10 C15 C30 C35 -125.8(4) . . . . ?
C10 C11 C20 C25 -81.5(5) . . . . ?
C10 C11 C20 C21 113.1(4) . . . . ?
C40 C45 C60 C61 77.3(5) . . . . ?
C40 C45 C60 C65 -111.6(4) . . . . ?
C45 C60 C65 C64 -172.9(4) . . . . ?
C45 C60 C65 C68 8.4(6) . . . . ?
C23 C24 C25 C28 -171.2(4) . . . . ?
C23 C24 C25 C20 2.9(6) . . . . ?
C13 C12 C11 C10 2.6(5) . . . . ?
C13 C12 C11 C20 -169.3(3) . . . . ?
C25 C24 C23 C22 -1.1(6) . . . . ?
C25 C24 C23 C27 177.8(4) . . . . ?
C25 C20 C21 C22 0.7(5) . . . . ?
C25 C20 C21 C26 -179.6(4) . . . . ?
C62 C63 C64 C65 0.1(6) . . . . ?
C62 C61 C60 C45 172.8(3) . . . . ?
C62 C61 C60 C65 1.4(5) . . . . ?
C67 C63 C62 C61 -178.5(4) . . . . ?
C67 C63 C64 C65 178.0(4) . . . . ?
C61 C60 C65 C64 -1.9(6) . . . . ?
C61 C60 C65 C68 179.5(4) . . . . ?
C28 C25 C20 C11 5.4(5) . . . . ?
C28 C25 C20 C21 171.3(4) . . . . ?
C56 C51 C52 C53 -178.0(4) . . . . ?
C11 C12 C13 C14 6.0(5) . . . . ?
C11 C20 C21 C22 166.2(3) . . . . ?
C11 C20 C21 C26 -14.1(6) . . . . ?
C31 C30 C35 C38 -178.3(4) . . . . ?
C31 C30 C35 C34 -0.9(6) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C31 C32 C33 C37 179.6(5) . . . . ?
C8 N2 C2 N1 -176.8(4) . . . . ?
C8 N2 C2 C1 5.4(6) . . . . ?
C8 N2 C4 C3 177.2(4) . . . . ?
C8 N2 C4 C7 -3.1(6) . . . . ?
C6 C3 C4 N2 179.3(4) . . . . ?
C6 C3 C4 C7 -0.5(7) . . . . ?
C30 C15 C14 C13 168.7(3) . . . . ?
C30 C15 C10 Ga1 34.1(5) . . . . ?
C30 C15 C10 C11 -159.8(3) . . . . ?
C30 C31 C32 C33 -0.4(7) . . . . ?
C30 C35 C34 C33 0.3(7) . . . . ?
C5 N1 C3 C4 -179.4(4) . . . . ?
C5 N1 C3 C6 1.7(6) . . . . ?
C5 N1 C2 N2 178.6(4) . . . . ?
C5 N1 C2 C1 -3.6(6) . . . . ?
C36 C31 C30 C15 -7.7(6) . . . . ?
C36 C31 C30 C35 -179.3(4) . . . . ?
C36 C31 C32 C33 179.9(5) . . . . ?
C20 C21 C22 C23 1.2(6) . . . . ?
C32 C31 C30 C15 172.6(4) . . . . ?
C32 C31 C30 C35 0.9(6) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C64 C63 C62 C61 -0.6(6) . . . . ?
C26 C21 C22 C23 -178.6(4) . . . . ?
C27 C23 C22 C21 -179.8(4) . . . . ?
C38 C35 C34 C33 177.8(4) . . . . ?
C37 C33 C34 C35 -179.6(5) . . . . ?

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 -0.241 0.090 0.215 51.3 1.8 ?
2 0.124 0.364 0.975 13.1 0.0 ?
3 0.259 0.410 0.715 51.3 2.2 ?
4 -0.259 0.590 0.285 51.3 1.8 ?
5 -0.124 0.636 0.025 13.1 0.3 ?
6 0.241 0.910 0.785 51.3 2.2 ?
7 0.376 0.864 0.525 13.1 0.3 ?
8 0.624 0.136 0.475 13.1 0.0 ?

