# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_ph16040
_database_code_depnum_ccdc_archive 'CCDC 2067396'
loop_
_audit_author_name
_audit_author_address
'Jackson Knott'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'LInCl2 (Dipp)'
_chemical_formula_moiety         'C40 H64 Cl2 In N3 P2, C3 H3'
_chemical_formula_sum            'C43 H67 Cl2 In N3 P2'
_chemical_formula_weight         873.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H64Cl2InN3P2
_chemical_oxdiff_usercomment     'Small clear rectangle crystal'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.70160(10)
_cell_length_b                   18.35830(10)
_cell_length_c                   25.5187(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.6690(10)
_cell_angle_gamma                90
_cell_volume                     4480.44(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25491
_cell_measurement_temperature    102(3)
_cell_measurement_theta_max      79.4150
_cell_measurement_theta_min      3.4870
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.384
_exptl_absorpt_coefficient_mu    6.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1836
_exptl_crystal_preparation       'Crystal Prepared with paratone oil'
_exptl_crystal_recrystallization_method 'Evaporated from benzene'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            60033
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.827
_diffrn_reflns_theta_min         3.514
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200/300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -33.00   0.50    1.36    --  -38.50 -19.00   0.00  150
  2  ω    -50.00  25.00   0.50    1.36    --  -38.50  57.00-120.00  150
  3  ω   -105.00 -35.00   0.50    1.36    --  -38.50 -38.00  60.00  140
  4  ω   -105.00 -35.00   0.50    1.36    --  -38.50 -38.00 -60.00  140
  5  ω    -14.00  61.00   0.50    1.36    --   48.81 -57.00 -90.00  150
  6  ω    -18.00  52.00   0.50    1.36    --   48.81 -38.00 -30.00  140
  7  ω     45.00 115.00   0.50    5.43    --  111.00 -38.00-180.00  140
  8  ω    107.00 177.00   0.50    5.43    --  111.00  38.00  60.00  140
  9  ω     47.00 117.00   0.50    5.43    --  111.00 -50.00 -30.00  140
 10  ω    107.00 178.00   0.50    5.43    --  111.00  25.00 120.00  142
 11  ω     41.00 115.00   0.50    5.43    --  111.00 -25.00  60.00  148
 12  ω     45.00 115.00   0.50    5.43    --  111.00 -38.00  30.00  140
 13  ω     48.00 126.00   0.50    5.43    --  111.00 -63.00   0.00  156
 14  ω    102.00 174.00   0.50    5.43    --  111.00  54.00 -39.00  144
 15  ω     41.00 121.00   0.50    5.43    --  111.00 -12.00 150.00  160
 16  ω    105.00 175.00   0.50    5.43    --  111.00  50.00  30.00  140
 17  ω     47.00 117.00   0.50    5.43    --  111.00 -50.00-150.00  140
 18  ω     48.00 126.00   0.50    5.43    --  111.00 -63.00 150.00  156
 19  ω    107.00 177.00   0.50    5.43    --  111.00  38.00 -90.00  140
 20  ω    101.00 178.00   0.50    5.43    --  111.00  12.00  30.00  154
 21  ω    105.00 175.00   0.50    5.43    --  111.00  50.00 -60.00  140
 22  ω    105.00 175.00   0.50    5.43    --  111.00  50.00-120.00  140
 23  ω     45.00 115.00   0.50    5.43    --  111.00 -38.00 -30.00  140
 24  ω     45.00 115.00   0.50    5.43    --  111.00 -38.00 120.00  140
 25  ω     25.00 113.00   0.50    1.36    --   48.81  77.00 120.00  176
 26  ω     25.00 113.00   0.50    1.36    --   48.81  77.00-150.00  176
 27  ω     23.00 100.00   0.50    1.36    --   48.81-125.00  90.00  154
 28  ω     25.00 113.00   0.50    1.36    --   48.81  77.00  30.00  176
 29  ω     25.00 113.00   0.50    1.36    --   48.81  77.00 -60.00  176
 30  ω    107.00 135.00   0.50    5.43    --  111.00  25.00-180.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Pilatus 200/300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1489499000
_diffrn_orient_matrix_UB_12      -0.0197578000
_diffrn_orient_matrix_UB_13      0.0085662000
_diffrn_orient_matrix_UB_21      -0.0163318000
_diffrn_orient_matrix_UB_22      -0.0507349000
_diffrn_orient_matrix_UB_23      -0.0486884000
_diffrn_orient_matrix_UB_31      0.0591812000
_diffrn_orient_matrix_UB_32      -0.0638377000
_diffrn_orient_matrix_UB_33      0.0361492000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8683
_reflns_number_total             9708
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+4.6731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C39(H39), C21(H21), C27(H27), C9(H9), C36(H36), C18(H18), C6(H6), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C3(H3), C2(H2), C15(H15), C33(H33), C31(H31), C32(H32),
 C01D(H01D), C01E(H01E), C01F(H01F)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C5(H5A,H5B,H5C), C28(H28A,H28B,H28C), C25(H25A,H25B,
 H25C), C38(H38A,H38B,H38C), C35(H35A,H35B,H35C), C10(H10A,H10B,H10C), C37(H37A,
 H37B,H37C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C), C7(H7A,H7B,H7C),
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.31412(2) 0.73373(2) 0.64342(2) 0.01292(5) Uani 1 1 d . . . . .
Cl2 Cl 0.34620(6) 0.83723(3) 0.70145(2) 0.02006(11) Uani 1 1 d . . . . .
Cl1 Cl 0.52373(5) 0.73208(3) 0.60809(2) 0.02133(11) Uani 1 1 d . . . . .
P1 P 0.22954(5) 0.60639(3) 0.72530(2) 0.01459(10) Uani 1 1 d . . . . .
P2 P 0.01265(6) 0.77804(3) 0.56576(2) 0.01518(10) Uani 1 1 d . . . . .
N1 N 0.11394(17) 0.68576(10) 0.64303(7) 0.0135(3) Uani 1 1 d . . . . .
N2 N 0.36213(18) 0.63779(10) 0.70069(7) 0.0146(3) Uani 1 1 d . . . . .
N3 N 0.18118(19) 0.78075(10) 0.56844(7) 0.0150(3) Uani 1 1 d . . . . .
C29 C 0.2440(2) 0.81125(12) 0.52597(8) 0.0167(4) Uani 1 1 d . . . . .
C39 C 0.2767(2) 0.93452(12) 0.57474(9) 0.0185(4) Uani 1 1 d . . . . .
H39 H 0.229467 0.907817 0.599860 0.022 Uiso 1 1 calc R U . . .
C30 C 0.2732(2) 0.76639(12) 0.48399(9) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.0816(2) 0.63960(12) 0.68070(8) 0.0160(4) Uani 1 1 d . . . . .
C4 C -0.0077(2) 0.71304(12) 0.61582(9) 0.0167(4) Uani 1 1 d . . . . .
C21 C 0.4708(3) 0.51539(13) 0.63955(9) 0.0229(5) Uani 1 1 d . . . . .
H21 H 0.383298 0.542386 0.629214 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7007(2) 0.59202(13) 0.78835(9) 0.0214(5) Uani 1 1 d . . . . .
H13 H 0.757173 0.609786 0.818720 0.026 Uiso 1 1 calc R U . . .
C27 C -0.0640(2) 0.86472(12) 0.58289(9) 0.0194(4) Uani 1 1 d . . . . .
H27 H -0.027667 0.902963 0.562143 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2133(2) 0.64159(13) 0.79132(9) 0.0208(4) Uani 1 1 d . . . . .
H9 H 0.301992 0.632662 0.815085 0.025 Uiso 1 1 calc R U . . .
C12 C 0.5856(2) 0.63295(12) 0.76469(9) 0.0182(4) Uani 1 1 d . . . . .
C14 C 0.7326(2) 0.52563(14) 0.76768(10) 0.0237(5) Uani 1 1 d . . . . .
H14 H 0.804461 0.496976 0.785623 0.028 Uiso 1 1 calc R U . . .
C3 C -0.1205(2) 0.68399(13) 0.63653(9) 0.0222(5) Uani 1 1 d . . . . .
H3 H -0.214804 0.693900 0.625175 0.027 Uiso 1 1 calc R U . . .
C36 C 0.2473(3) 0.68452(12) 0.48079(9) 0.0224(5) Uani 1 1 d . . . . .
H36 H 0.200863 0.670331 0.510489 0.027 Uiso 1 1 calc R U . . .
C16 C 0.5396(2) 0.54103(12) 0.69454(9) 0.0187(4) Uani 1 1 d . . . . .
C2 C -0.0631(2) 0.63678(13) 0.67796(9) 0.0212(5) Uani 1 1 d . . . . .
H2 H -0.111955 0.609165 0.699294 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6561(2) 0.50256(13) 0.71994(10) 0.0228(5) Uani 1 1 d . . . . .
H15 H 0.682964 0.460254 0.704313 0.027 Uiso 1 1 calc R U . . .
C11 C 0.4970(2) 0.60412(12) 0.71972(8) 0.0165(4) Uani 1 1 d . . . . .
C18 C 0.5674(2) 0.70933(13) 0.78480(9) 0.0216(5) Uani 1 1 d . . . . .
H18 H 0.474758 0.726831 0.768330 0.026 Uiso 1 1 calc R U . . .
C40 C 0.4249(3) 0.95344(14) 0.60278(10) 0.0246(5) Uani 1 1 d . . . . .
H40A H 0.475277 0.909384 0.613397 0.037 Uiso 1 1 calc R U . . .
H40B H 0.419624 0.982600 0.633605 0.037 Uiso 1 1 calc R U . . .
H40C H 0.472629 0.980173 0.578884 0.037 Uiso 1 1 calc R U . . .
C5 C 0.0847(3) 0.47086(13) 0.71881(11) 0.0270(5) Uani 1 1 d . . . . .
H5A H 0.036796 0.483146 0.747603 0.041 Uiso 1 1 calc R U . . .
H5B H 0.094598 0.418921 0.717090 0.041 Uiso 1 1 calc R U . . .
H5C H 0.031913 0.488257 0.685996 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2844(2) 0.88538(12) 0.52751(8) 0.0181(4) Uani 1 1 d . . . . .
C28 C -0.2243(2) 0.86946(14) 0.57077(11) 0.0270(5) Uani 1 1 d . . . . .
H28A H -0.255460 0.863721 0.533263 0.040 Uiso 1 1 calc R U . . .
H28B H -0.253815 0.916045 0.581913 0.040 Uiso 1 1 calc R U . . .
H28C H -0.263723 0.831590 0.589569 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2304(2) 0.50654(12) 0.72802(9) 0.0197(4) Uani 1 1 d . . . . .
H6 H 0.274227 0.490876 0.697984 0.024 Uiso 1 1 calc R U . . .
C25 C -0.0834(3) 0.80584(15) 0.45805(10) 0.0276(5) Uani 1 1 d . . . . .
H25A H -0.148791 0.843219 0.463400 0.041 Uiso 1 1 calc R U . . .
H25B H -0.111324 0.784236 0.423647 0.041 Uiso 1 1 calc R U . . .
H25C H 0.008115 0.826730 0.460182 0.041 Uiso 1 1 calc R U . . .
C24 C -0.0803(3) 0.74697(13) 0.50126(9) 0.0223(5) Uani 1 1 d . . . . .
H24 H -0.023993 0.707049 0.490567 0.027 Uiso 1 1 calc R U . . .
C38 C 0.1956(3) 1.00492(13) 0.55936(10) 0.0268(5) Uani 1 1 d . . . . .
H38A H 0.186492 1.031701 0.590913 0.040 Uiso 1 1 calc R U . . .
H38B H 0.104345 0.993287 0.540254 0.040 Uiso 1 1 calc R U . . .
H38C H 0.244924 1.033935 0.537270 0.040 Uiso 1 1 calc R U . . .
C35 C 0.1534(3) 0.66141(14) 0.42851(10) 0.0281(5) Uani 1 1 d . . . . .
H35A H 0.203945 0.667004 0.399490 0.042 Uiso 1 1 calc R U . . .
H35B H 0.071295 0.691489 0.422519 0.042 Uiso 1 1 calc R U . . .
H35C H 0.126481 0.611377 0.431007 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1876(3) 0.72404(14) 0.78927(10) 0.0279(5) Uani 1 1 d . . . . .
H10A H 0.261696 0.747790 0.775256 0.042 Uiso 1 1 calc R U . . .
H10B H 0.184963 0.741821 0.824472 0.042 Uiso 1 1 calc R U . . .
H10C H 0.099964 0.734136 0.766808 0.042 Uiso 1 1 calc R U . . .
C37 C 0.3851(3) 0.64280(15) 0.48567(11) 0.0311(6) Uani 1 1 d . . . . .
H37A H 0.366859 0.591412 0.485852 0.047 Uiso 1 1 calc R U . . .
H37B H 0.444731 0.656241 0.518157 0.047 Uiso 1 1 calc R U . . .
H37C H 0.430408 0.654513 0.456058 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4378(3) 0.43335(14) 0.63634(11) 0.0317(6) Uani 1 1 d . . . . .
H20A H 0.523557 0.406178 0.642055 0.048 Uiso 1 1 calc R U . . .
H20B H 0.386003 0.422007 0.601860 0.048 Uiso 1 1 calc R U . . .
H20C H 0.383267 0.420704 0.663102 0.048 Uiso 1 1 calc R U . . .
C17 C 0.5771(3) 0.71423(16) 0.84521(10) 0.0288(5) Uani 1 1 d . . . . .
H17A H 0.670332 0.702342 0.862132 0.043 Uiso 1 1 calc R U . . .
H17B H 0.512287 0.680577 0.856560 0.043 Uiso 1 1 calc R U . . .
H17C H 0.554642 0.762837 0.854810 0.043 Uiso 1 1 calc R U . . .
C33 C 0.3421(3) 0.91417(14) 0.48552(10) 0.0269(5) Uani 1 1 d . . . . .
H33 H 0.365769 0.963278 0.485939 0.032 Uiso 1 1 calc R U . . .
C31 C 0.3323(3) 0.79817(15) 0.44320(10) 0.0291(5) Uani 1 1 d . . . . .
H31 H 0.350071 0.769150 0.415220 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5688(3) 0.53304(14) 0.59946(10) 0.0289(5) Uani 1 1 d . . . . .
H22A H 0.590325 0.584118 0.600923 0.043 Uiso 1 1 calc R U . . .
H22B H 0.523445 0.520486 0.564247 0.043 Uiso 1 1 calc R U . . .
H22C H 0.653652 0.505490 0.608286 0.043 Uiso 1 1 calc R U . . .
C23 C -0.2269(3) 0.71476(14) 0.50109(11) 0.0283(5) Uani 1 1 d . . . . .
H23A H -0.222712 0.679597 0.529155 0.042 Uiso 1 1 calc R U . . .
H23B H -0.258845 0.691532 0.467545 0.042 Uiso 1 1 calc R U . . .
H23C H -0.290416 0.753052 0.506458 0.042 Uiso 1 1 calc R U . . .
C8 C 0.0962(3) 0.60480(15) 0.81577(10) 0.0290(5) Uani 1 1 d . . . . .
H8A H 0.008130 0.612107 0.792863 0.044 Uiso 1 1 calc R U . . .
H8B H 0.092647 0.625801 0.849967 0.044 Uiso 1 1 calc R U . . .
H8C H 0.114810 0.553554 0.819703 0.044 Uiso 1 1 calc R U . . .
C26 C -0.0141(3) 0.88229(14) 0.64160(10) 0.0263(5) Uani 1 1 d . . . . .
H26A H -0.061760 0.851462 0.663155 0.040 Uiso 1 1 calc R U . . .
H26B H -0.034153 0.932358 0.648184 0.040 Uiso 1 1 calc R U . . .
H26C H 0.084783 0.874089 0.650316 0.040 Uiso 1 1 calc R U . . .
C32 C 0.3649(3) 0.87127(16) 0.44320(10) 0.0343(6) Uani 1 1 d . . . . .
H32 H 0.401856 0.891483 0.415142 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3249(3) 0.47651(14) 0.77772(10) 0.0288(5) Uani 1 1 d . . . . .
H7A H 0.415017 0.499348 0.781508 0.043 Uiso 1 1 calc R U . . .
H7B H 0.335211 0.424826 0.774133 0.043 Uiso 1 1 calc R U . . .
H7C H 0.283402 0.486580 0.808552 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6773(3) 0.75919(14) 0.76673(11) 0.0317(6) Uani 1 1 d . . . . .
H19A H 0.664636 0.808096 0.778365 0.048 Uiso 1 1 calc R U . . .
H19B H 0.667015 0.758217 0.728662 0.048 Uiso 1 1 calc R U . . .
H19C H 0.769164 0.742466 0.781875 0.048 Uiso 1 1 calc R U . . .
C01D C -0.0312(5) 0.53955(17) 0.54183(14) 0.0523(9) Uani 1 1 d . . . . .
H01D H -0.052093 0.566335 0.570416 0.063 Uiso 1 1 calc R U . . .
C01E C -0.1350(4) 0.52207(18) 0.50071(18) 0.0561(10) Uani 1 1 d . . . . .
H01E H -0.226409 0.537041 0.500988 0.067 Uiso 1 1 calc R U . . .
C01F C 0.1026(4) 0.51803(17) 0.54121(15) 0.0571(11) Uani 1 1 d . . . . .
H01F H 0.172757 0.530469 0.569278 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Cl2 2.3969(5) . ?
In1 Cl1 2.3590(5) . ?
In1 N1 2.1309(17) . ?
In1 N2 2.2862(17) . ?
In1 N3 2.2891(17) . ?
P1 N2 1.6287(18) . ?
P1 C1 1.783(2) . ?
P1 C9 1.836(2) . ?
P1 C6 1.834(2) . ?
P2 N3 1.6256(19) . ?
P2 C4 1.783(2) . ?
P2 C27 1.840(2) . ?
P2 C24 1.830(2) . ?
N1 C1 1.357(3) . ?
N1 C4 1.360(3) . ?
N2 C11 1.455(3) . ?
N3 C29 1.443(3) . ?
C29 C30 1.417(3) . ?
C29 C34 1.415(3) . ?
C39 H39 0.9800 . ?
C39 C40 1.534(3) . ?
C39 C34 1.517(3) . ?
C39 C38 1.530(3) . ?
C30 C36 1.524(3) . ?
C30 C31 1.397(3) . ?
C1 C2 1.395(3) . ?
C4 C3 1.399(3) . ?
C21 H21 0.9800 . ?
C21 C16 1.524(3) . ?
C21 C20 1.539(3) . ?
C21 C22 1.544(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.396(3) . ?
C13 C14 1.384(4) . ?
C27 H27 0.9800 . ?
C27 C28 1.536(3) . ?
C27 C26 1.530(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.534(3) . ?
C9 C8 1.541(3) . ?
C12 C11 1.416(3) . ?
C12 C18 1.514(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.408(3) . ?
C36 H36 0.9800 . ?
C36 C35 1.543(3) . ?
C36 C37 1.528(4) . ?
C16 C15 1.397(3) . ?
C16 C11 1.419(3) . ?
C2 H2 0.9300 . ?
C15 H15 0.9300 . ?
C18 H18 0.9800 . ?
C18 C17 1.531(3) . ?
C18 C19 1.534(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.540(3) . ?
C34 C33 1.394(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C6 H6 0.9800 . ?
C6 C7 1.537(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.541(3) . ?
C24 H24 0.9800 . ?
C24 C23 1.539(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C32 1.384(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C32 H32 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C01D H01D 0.9300 . ?
C01D C01E 1.365(5) . ?
C01D C01F 1.359(6) . ?
C01E H01E 0.9300 . ?
C01E C01F 1.378(6) 3_566 ?
C01F H01F 0.9300 . ?

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
Cl1 In1 Cl2 102.44(2) . . ?
N1 In1 Cl2 110.74(5) . . ?
N1 In1 Cl1 146.76(5) . . ?
N1 In1 N2 76.83(6) . . ?
N1 In1 N3 76.52(7) . . ?
N2 In1 Cl2 102.97(5) . . ?
N2 In1 Cl1 97.95(5) . . ?
N2 In1 N3 148.26(6) . . ?
N3 In1 Cl2 102.35(5) . . ?
N3 In1 Cl1 94.95(5) . . ?
N2 P1 C1 103.66(9) . . ?
N2 P1 C9 115.12(10) . . ?
N2 P1 C6 111.68(10) . . ?
C1 P1 C9 106.34(10) . . ?
C1 P1 C6 111.35(10) . . ?
C6 P1 C9 108.51(11) . . ?
N3 P2 C4 102.81(9) . . ?
N3 P2 C27 114.05(10) . . ?
N3 P2 C24 112.81(10) . . ?
C4 P2 C27 108.11(10) . . ?
C4 P2 C24 109.80(11) . . ?
C24 P2 C27 108.98(11) . . ?
C1 N1 In1 125.01(14) . . ?
C1 N1 C4 107.91(17) . . ?
C4 N1 In1 124.19(14) . . ?
P1 N2 In1 115.46(9) . . ?
C11 N2 In1 128.02(13) . . ?
C11 N2 P1 116.44(14) . . ?
P2 N3 In1 116.44(9) . . ?
C29 N3 In1 121.62(13) . . ?
C29 N3 P2 121.95(14) . . ?
C30 C29 N3 120.37(19) . . ?
C34 C29 N3 120.15(19) . . ?
C34 C29 C30 119.4(2) . . ?
C40 C39 H39 108.2 . . ?
C34 C39 H39 108.2 . . ?
C34 C39 C40 109.75(19) . . ?
C34 C39 C38 112.97(19) . . ?
C38 C39 H39 108.2 . . ?
C38 C39 C40 109.27(19) . . ?
C29 C30 C36 124.2(2) . . ?
C31 C30 C29 118.6(2) . . ?
C31 C30 C36 117.1(2) . . ?
N1 C1 P1 114.12(15) . . ?
N1 C1 C2 109.77(18) . . ?
C2 C1 P1 135.63(17) . . ?
N1 C4 P2 114.92(15) . . ?
N1 C4 C3 109.49(19) . . ?
C3 C4 P2 135.52(17) . . ?
C16 C21 H21 108.5 . . ?
C16 C21 C20 114.0(2) . . ?
C16 C21 C22 108.8(2) . . ?
C20 C21 H21 108.5 . . ?
C20 C21 C22 108.4(2) . . ?
C22 C21 H21 108.5 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C14 C13 C12 121.6(2) . . ?
P2 C27 H27 107.1 . . ?
C28 C27 P2 115.92(17) . . ?
C28 C27 H27 107.1 . . ?
C26 C27 P2 109.94(16) . . ?
C26 C27 H27 107.1 . . ?
C26 C27 C28 109.16(19) . . ?
P1 C9 H9 107.9 . . ?
C10 C9 P1 110.77(16) . . ?
C10 C9 H9 107.9 . . ?
C10 C9 C8 108.7(2) . . ?
C8 C9 P1 113.59(17) . . ?
C8 C9 H9 107.9 . . ?
C13 C12 C11 118.8(2) . . ?
C13 C12 C18 118.8(2) . . ?
C11 C12 C18 122.12(19) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C4 C3 H3 126.8 . . ?
C4 C3 C2 106.40(19) . . ?
C2 C3 H3 126.8 . . ?
C30 C36 H36 108.3 . . ?
C30 C36 C35 112.67(19) . . ?
C30 C36 C37 110.9(2) . . ?
C35 C36 H36 108.3 . . ?
C37 C36 H36 108.3 . . ?
C37 C36 C35 108.3(2) . . ?
C15 C16 C21 117.8(2) . . ?
C15 C16 C11 118.5(2) . . ?
C11 C16 C21 123.6(2) . . ?
C1 C2 C3 106.43(19) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 H2 126.8 . . ?
C14 C15 C16 121.8(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C12 C11 N2 120.08(19) . . ?
C12 C11 C16 119.3(2) . . ?
C16 C11 N2 120.63(19) . . ?
C12 C18 H18 108.0 . . ?
C12 C18 C17 113.9(2) . . ?
C12 C18 C19 108.9(2) . . ?
C17 C18 H18 108.0 . . ?
C17 C18 C19 109.8(2) . . ?
C19 C18 H18 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
C29 C34 C39 122.94(19) . . ?
C33 C34 C29 119.2(2) . . ?
C33 C34 C39 117.7(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P1 C6 H6 105.3 . . ?
C5 C6 P1 114.90(16) . . ?
C5 C6 H6 105.3 . . ?
C7 C6 P1 112.84(17) . . ?
C7 C6 C5 112.23(19) . . ?
C7 C6 H6 105.3 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
P2 C24 H24 105.7 . . ?
C25 C24 P2 111.86(17) . . ?
C25 C24 H24 105.7 . . ?
C23 C24 P2 115.96(18) . . ?
C23 C24 C25 111.2(2) . . ?
C23 C24 H24 105.7 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C34 C33 H33 119.3 . . ?
C32 C33 C34 121.5(2) . . ?
C32 C33 H33 119.3 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(2) . . ?
C32 C31 H31 119.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C33 C32 H32 120.4 . . ?
C31 C32 C33 119.1(2) . . ?
C31 C32 H32 120.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C01E C01D H01D 119.8 . . ?
C01F C01D H01D 119.8 . . ?
C01F C01D C01E 120.3(3) . . ?
C01D C01E H01E 120.4 . . ?
C01D C01E C01F 119.2(3) . 3_566 ?
C01F C01E H01E 120.4 3_566 . ?
C01D C01F C01E 120.5(3) . 3_566 ?
C01D C01F H01F 119.8 . . ?
C01E C01F H01F 119.8 3_566 . ?

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 N1 C1 P1 -11.9(2) . . . . ?
In1 N1 C1 C2 161.36(15) . . . . ?
In1 N1 C4 P2 16.2(2) . . . . ?
In1 N1 C4 C3 -161.36(16) . . . . ?
In1 N2 C11 C12 86.0(2) . . . . ?
In1 N2 C11 C16 -95.8(2) . . . . ?
In1 N3 C29 C30 89.4(2) . . . . ?
In1 N3 C29 C34 -87.0(2) . . . . ?
P1 N2 C11 C12 -90.6(2) . . . . ?
P1 N2 C11 C16 87.6(2) . . . . ?
P1 C1 C2 C3 171.0(2) . . . . ?
P2 N3 C29 C30 -90.8(2) . . . . ?
P2 N3 C29 C34 92.9(2) . . . . ?
P2 C4 C3 C2 -177.1(2) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
N1 C4 C3 C2 -0.3(3) . . . . ?
N2 P1 C1 N1 -5.98(18) . . . . ?
N2 P1 C1 C2 -176.9(2) . . . . ?
N2 P1 C9 C10 63.42(19) . . . . ?
N2 P1 C9 C8 -173.96(17) . . . . ?
N2 P1 C6 C5 -146.20(17) . . . . ?
N2 P1 C6 C7 83.40(18) . . . . ?
N3 P2 C4 N1 2.01(19) . . . . ?
N3 P2 C4 C3 178.7(2) . . . . ?
N3 P2 C27 C28 168.75(16) . . . . ?
N3 P2 C27 C26 -66.87(18) . . . . ?
N3 P2 C24 C25 -73.89(19) . . . . ?
N3 P2 C24 C23 157.22(17) . . . . ?
N3 C29 C30 C36 -2.4(3) . . . . ?
N3 C29 C30 C31 179.1(2) . . . . ?
N3 C29 C34 C39 5.5(3) . . . . ?
N3 C29 C34 C33 -178.6(2) . . . . ?
C29 C30 C36 C35 124.5(2) . . . . ?
C29 C30 C36 C37 -113.9(3) . . . . ?
C29 C30 C31 C32 1.1(4) . . . . ?
C29 C34 C33 C32 -2.1(4) . . . . ?
C39 C34 C33 C32 174.0(2) . . . . ?
C30 C29 C34 C39 -170.9(2) . . . . ?
C30 C29 C34 C33 5.0(3) . . . . ?
C30 C31 C32 C33 1.8(5) . . . . ?
C1 P1 N2 In1 19.15(12) . . . . ?
C1 P1 N2 C11 -163.85(16) . . . . ?
C1 P1 C9 C10 -50.73(19) . . . . ?
C1 P1 C9 C8 71.9(2) . . . . ?
C1 P1 C6 C5 -30.9(2) . . . . ?
C1 P1 C6 C7 -161.24(17) . . . . ?
C1 N1 C4 P2 177.73(15) . . . . ?
C1 N1 C4 C3 0.2(3) . . . . ?
C4 P2 N3 In1 -16.94(12) . . . . ?
C4 P2 N3 C29 163.19(17) . . . . ?
C4 P2 C27 C28 -77.59(19) . . . . ?
C4 P2 C27 C26 46.79(18) . . . . ?
C4 P2 C24 C25 172.10(17) . . . . ?
C4 P2 C24 C23 43.2(2) . . . . ?
C4 N1 C1 P1 -173.29(15) . . . . ?
C4 N1 C1 C2 0.0(3) . . . . ?
C4 C3 C2 C1 0.3(3) . . . . ?
C21 C16 C15 C14 174.2(2) . . . . ?
C21 C16 C11 N2 16.2(3) . . . . ?
C21 C16 C11 C12 -165.6(2) . . . . ?
C13 C12 C11 N2 167.60(19) . . . . ?
C13 C12 C11 C16 -10.6(3) . . . . ?
C13 C12 C18 C17 -50.6(3) . . . . ?
C13 C12 C18 C19 72.3(3) . . . . ?
C13 C14 C15 C16 -6.0(4) . . . . ?
C27 P2 N3 In1 99.83(12) . . . . ?
C27 P2 N3 C29 -80.04(19) . . . . ?
C27 P2 C4 N1 -118.92(17) . . . . ?
C27 P2 C4 C3 57.8(3) . . . . ?
C27 P2 C24 C25 53.9(2) . . . . ?
C27 P2 C24 C23 -75.0(2) . . . . ?
C9 P1 N2 In1 -96.55(12) . . . . ?
C9 P1 N2 C11 80.44(18) . . . . ?
C9 P1 C1 N1 115.78(17) . . . . ?
C9 P1 C1 C2 -55.2(3) . . . . ?
C9 P1 C6 C5 85.86(19) . . . . ?
C9 P1 C6 C7 -44.5(2) . . . . ?
C12 C13 C14 C15 5.8(3) . . . . ?
C14 C13 C12 C11 2.5(3) . . . . ?
C14 C13 C12 C18 -172.0(2) . . . . ?
C36 C30 C31 C32 -177.5(3) . . . . ?
C15 C16 C11 N2 -167.78(19) . . . . ?
C15 C16 C11 C12 10.4(3) . . . . ?
C11 C12 C18 C17 135.2(2) . . . . ?
C11 C12 C18 C19 -101.9(2) . . . . ?
C11 C16 C15 C14 -2.1(3) . . . . ?
C18 C12 C11 N2 -18.2(3) . . . . ?
C18 C12 C11 C16 163.6(2) . . . . ?
C40 C39 C34 C29 110.8(2) . . . . ?
C40 C39 C34 C33 -65.1(3) . . . . ?
C34 C29 C30 C36 174.0(2) . . . . ?
C34 C29 C30 C31 -4.5(3) . . . . ?
C34 C33 C32 C31 -1.2(4) . . . . ?
C6 P1 N2 In1 139.13(10) . . . . ?
C6 P1 N2 C11 -43.87(18) . . . . ?
C6 P1 C1 N1 -126.19(16) . . . . ?
C6 P1 C1 C2 62.8(3) . . . . ?
C6 P1 C9 C10 -170.62(17) . . . . ?
C6 P1 C9 C8 -48.0(2) . . . . ?
C24 P2 N3 In1 -135.13(11) . . . . ?
C24 P2 N3 C29 45.0(2) . . . . ?
C24 P2 C4 N1 122.30(17) . . . . ?
C24 P2 C4 C3 -61.0(3) . . . . ?
C24 P2 C27 C28 41.7(2) . . . . ?
C24 P2 C27 C26 166.08(16) . . . . ?
C38 C39 C34 C29 -127.0(2) . . . . ?
C38 C39 C34 C33 57.1(3) . . . . ?
C20 C21 C16 C15 50.4(3) . . . . ?
C20 C21 C16 C11 -133.5(2) . . . . ?
C31 C30 C36 C35 -56.9(3) . . . . ?
C31 C30 C36 C37 64.7(3) . . . . ?
C22 C21 C16 C15 -70.7(3) . . . . ?
C22 C21 C16 C11 105.4(2) . . . . ?
C01E C01D C01F C01E -0.4(6) . . . 3_566 ?
C01F C01D C01E C01F 0.4(6) . . . 3_566 ?


_olex2_exptl_crystal_mounting_method 'Mounted on a MiTeGen spoon at 100 K'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.721
_oxdiff_exptl_absorpt_empirical_full_min 0.783
####################################################################### 
# 
# 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_ph16031i
_database_code_depnum_ccdc_archive 'CCDC 2068833'
loop_
_audit_author_name
_audit_author_address
'Dylan J. Webb'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H65 N3 P2'
_chemical_formula_sum            'C40 H65 N3 P2'
_chemical_formula_weight         649.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H65N3P2
_chemical_oxdiff_usercomment     'very small clear crystal'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   18.1046(3)
_cell_length_b                   8.30160(10)
_cell_length_c                   26.1934(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3936.79(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11513
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      78.3830
_cell_measurement_theta_min      4.8190
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.72a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0560
1 -1 0 0.0167
-1 -1 0 0.0266
1 1 0 0.0414
0 0 1 0.0242
0 0 -1 0.0112
12 0 0 0.0220
-12 0 -1 0.0501

_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.035
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9985 1.0008 -0.0026 0.2010 0.0122 0.0338
0.9985 -1.0008 0.0026 -0.2010 -0.0122 -0.0338
-0.9992 -0.9997 0.0027 -0.1076 0.0206 -0.1722
0.9992 0.9997 -0.0027 0.1076 -0.0206 0.1722
0.0003 -0.0001 0.9999 -0.0053 0.0577 0.0101
-0.0003 0.0001 -0.9999 0.0053 -0.0577 -0.0101
11.7379 -0.0362 0.4945 -0.5561 -0.1641 0.8148
-11.9865 0.0067 -0.9993 0.5658 0.1392 -0.8402

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22962
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.739
_diffrn_reflns_theta_min         3.375
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  28.00   0.50   19.73    --  -38.50  38.00 -60.00  140
  2  ω    -50.00  25.00   0.50   19.73    --  -38.50  57.00 -30.00  150
  3  ω    -44.00  31.00   0.50   19.73    --  -38.50  19.00-120.00  150
  4  ω     43.00 119.00   0.50   19.73    --   49.06  19.00  60.00  152
  5  ω     45.00 115.00   0.50   78.91    --  111.00 -38.00  30.00  140
  6  ω     41.00 115.00   0.50   78.91    --  111.00 -25.00   0.00  148
  7  ω    107.00 177.00   0.50   78.91    --  111.00  38.00  30.00  140
  8  ω    100.00 178.00   0.50   78.91    --  111.00 111.00 -30.00  156
  9  ω     48.00 117.00   0.50   78.91    --  111.00 -63.00 -30.00  138
 10  ω     62.00 107.00   0.50   78.91    --  111.00 -25.00-150.00   90
 11  ω     47.00 112.00   0.50   78.91    --  111.00 -76.00 114.00  130
 12  ω    108.00 152.00   0.50   78.91    --  111.00  50.00-180.00   88
 13  ω     66.00 134.00   0.50   78.91    --  111.00 -77.00-120.00  136
 14  ω     61.00 117.00   0.50   78.91    --  111.00 -50.00  90.00  112
 15  ω     60.00 103.00   0.50   78.91    --  111.00 178.00  60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0466759000
_diffrn_orient_matrix_UB_12      0.1542915000
_diffrn_orient_matrix_UB_13      -0.0052570000
_diffrn_orient_matrix_UB_21      -0.0164254000
_diffrn_orient_matrix_UB_22      -0.0040507000
_diffrn_orient_matrix_UB_23      0.0577201000
_diffrn_orient_matrix_UB_31      0.0693051000
_diffrn_orient_matrix_UB_32      0.1029853000
_diffrn_orient_matrix_UB_33      0.0101220000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.865
_reflns_Friedel_fraction_max     0.809
_reflns_number_gt                6874
_reflns_number_total             7740
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(2)
_refine_ls_extinction_coef       0.00034(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         7740
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+0.5311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.85(2)
 0.15(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C11(H11), C14(H14), C23(H23), C26(H26), C35(H35), C38(H38)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C19(H19), C20(H20), C21(H21), C31(H31), C32(H32), C33(H33)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P1 P 0.62456(3) 0.27390(8) 0.60880(3) 0.02156(14) Uani 1 1 d . . . . .
P2 P 0.59844(3) 0.25363(9) 0.39627(3) 0.02112(14) Uani 1 1 d . . . . .
N1 N 0.60997(13) 0.2762(2) 0.50258(10) 0.0211(4) Uani 1 1 d . . . . .
H1 H 0.6153(19) 0.381(4) 0.5008(16) 0.025 Uiso 1 1 d . U . . .
N2 N 0.65332(12) 0.4496(3) 0.60536(10) 0.0268(5) Uani 1 1 d . . . . .
N3 N 0.58515(11) 0.4380(3) 0.39402(11) 0.0256(5) Uani 1 1 d . . . . .
C1 C 0.61119(15) 0.1865(3) 0.54635(11) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.59991(19) 0.0281(4) 0.53229(13) 0.0347(7) Uani 1 1 d . . . . .
H2 H 0.597831 -0.061891 0.554646 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5921(2) 0.0240(4) 0.47895(12) 0.0354(7) Uani 1 1 d . . . . .
H3 H 0.583716 -0.069319 0.458785 0.042 Uiso 1 1 calc R U . . .
C4 C 0.59863(15) 0.1790(3) 0.46110(11) 0.0246(6) Uani 1 1 d . . . . .
C5 C 0.53222(15) 0.2647(4) 0.63806(11) 0.0263(6) Uani 1 1 d . . . . .
H5 H 0.536917 0.308470 0.673483 0.032 Uiso 1 1 calc R U . . .
C6 C 0.47995(15) 0.3763(4) 0.60907(14) 0.0319(6) Uani 1 1 d . . . . .
H6A H 0.500297 0.485675 0.608753 0.048 Uiso 1 1 calc R U . . .
H6B H 0.431624 0.377074 0.625932 0.048 Uiso 1 1 calc R U . . .
H6C H 0.474353 0.337751 0.573920 0.048 Uiso 1 1 calc R U . . .
C7 C 0.49992(17) 0.0954(4) 0.64263(14) 0.0372(7) Uani 1 1 d . . . . .
H7A H 0.494322 0.048609 0.608502 0.056 Uiso 1 1 calc R U . . .
H7B H 0.451543 0.101073 0.659316 0.056 Uiso 1 1 calc R U . . .
H7C H 0.533167 0.028000 0.662993 0.056 Uiso 1 1 calc R U . . .
C8 C 0.68206(15) 0.1216(4) 0.64017(12) 0.0286(6) Uani 1 1 d . . . . .
H8 H 0.658109 0.014607 0.634454 0.034 Uiso 1 1 calc R U . . .
C9 C 0.75850(16) 0.1158(4) 0.61518(15) 0.0361(7) Uani 1 1 d . . . . .
H9A H 0.752934 0.106194 0.578090 0.054 Uiso 1 1 calc R U . . .
H9B H 0.785887 0.022637 0.628218 0.054 Uiso 1 1 calc R U . . .
H9C H 0.785585 0.214771 0.623249 0.054 Uiso 1 1 calc R U . . .
C10 C 0.68744(17) 0.1474(4) 0.69793(12) 0.0336(7) Uani 1 1 d . . . . .
H10A H 0.713707 0.248247 0.704871 0.050 Uiso 1 1 calc R U . . .
H10B H 0.714391 0.057359 0.713383 0.050 Uiso 1 1 calc R U . . .
H10C H 0.637655 0.153006 0.712516 0.050 Uiso 1 1 calc R U . . .
C11 C 0.53331(16) 0.1203(3) 0.36336(11) 0.0267(6) Uani 1 1 d . . . . .
H11 H 0.547582 0.006549 0.371171 0.032 Uiso 1 1 calc R U . . .
C12 C 0.45487(15) 0.1478(4) 0.38388(14) 0.0353(7) Uani 1 1 d . . . . .
H12A H 0.454156 0.128639 0.420795 0.053 Uiso 1 1 calc R U . . .
H12B H 0.420643 0.073390 0.367040 0.053 Uiso 1 1 calc R U . . .
H12C H 0.439749 0.259015 0.376906 0.053 Uiso 1 1 calc R U . . .
C13 C 0.53619(19) 0.1424(4) 0.30559(13) 0.0358(7) Uani 1 1 d . . . . .
H13A H 0.522494 0.253336 0.296961 0.054 Uiso 1 1 calc R U . . .
H13B H 0.501573 0.067600 0.289313 0.054 Uiso 1 1 calc R U . . .
H13C H 0.586363 0.120552 0.293370 0.054 Uiso 1 1 calc R U . . .
C14 C 0.69088(15) 0.2018(4) 0.37265(12) 0.0305(6) Uani 1 1 d . . . . .
H14 H 0.691222 0.220443 0.334937 0.037 Uiso 1 1 calc R U . . .
C15 C 0.74763(15) 0.3143(4) 0.39626(16) 0.0428(8) Uani 1 1 d . . . . .
H15A H 0.734249 0.426221 0.388715 0.064 Uiso 1 1 calc R U . . .
H15B H 0.796498 0.291028 0.381955 0.064 Uiso 1 1 calc R U . . .
H15C H 0.748745 0.298324 0.433317 0.064 Uiso 1 1 calc R U . . .
C16 C 0.71195(19) 0.0266(4) 0.38184(15) 0.0422(8) Uani 1 1 d . . . . .
H16A H 0.715721 0.006716 0.418632 0.063 Uiso 1 1 calc R U . . .
H16B H 0.759632 0.004156 0.365613 0.063 Uiso 1 1 calc R U . . .
H16C H 0.674067 -0.043963 0.367193 0.063 Uiso 1 1 calc R U . . .
C17 C 0.71606(14) 0.5312(3) 0.62416(11) 0.0251(6) Uani 1 1 d . . . . .
C18 C 0.77698(15) 0.5592(3) 0.59133(13) 0.0285(6) Uani 1 1 d . . . . .
C19 C 0.83819(15) 0.6434(3) 0.61031(15) 0.0340(6) Uani 1 1 d . . . . .
H19 H 0.879157 0.662391 0.588462 0.041 Uiso 1 1 calc R U . . .
C20 C 0.84053(17) 0.6991(4) 0.65953(16) 0.0388(8) Uani 1 1 d . . . . .
H20 H 0.883318 0.752626 0.671891 0.047 Uiso 1 1 calc R U . . .
C21 C 0.78009(17) 0.6767(4) 0.69111(14) 0.0366(7) Uani 1 1 d . . . . .
H21 H 0.781504 0.717557 0.724981 0.044 Uiso 1 1 calc R U . . .
C22 C 0.71666(16) 0.5949(4) 0.67417(13) 0.0304(6) Uani 1 1 d . . . . .
C23 C 0.77328(15) 0.5073(4) 0.53625(13) 0.0295(6) Uani 1 1 d . . . . .
H23 H 0.747130 0.401210 0.535200 0.035 Uiso 1 1 calc R U . . .
C24 C 0.72611(18) 0.6286(4) 0.50591(15) 0.0370(7) Uani 1 1 d . . . . .
H24A H 0.677351 0.638342 0.521865 0.055 Uiso 1 1 calc R U . . .
H24B H 0.720433 0.590657 0.470702 0.055 Uiso 1 1 calc R U . . .
H24C H 0.750551 0.733919 0.505885 0.055 Uiso 1 1 calc R U . . .
C25 C 0.84860(17) 0.4841(5) 0.51071(15) 0.0414(8) Uani 1 1 d . . . . .
H25A H 0.874673 0.587472 0.509477 0.062 Uiso 1 1 calc R U . . .
H25B H 0.841541 0.443501 0.475915 0.062 Uiso 1 1 calc R U . . .
H25C H 0.877801 0.406466 0.530385 0.062 Uiso 1 1 calc R U . . .
C26 C 0.64893(18) 0.5830(4) 0.70769(12) 0.0321(6) Uani 1 1 d . . . . .
H26 H 0.627075 0.473749 0.702247 0.039 Uiso 1 1 calc R U . . .
C27 C 0.59123(18) 0.7070(4) 0.69057(14) 0.0371(7) Uani 1 1 d . . . . .
H27A H 0.609029 0.815708 0.698331 0.056 Uiso 1 1 calc R U . . .
H27B H 0.544721 0.687556 0.708698 0.056 Uiso 1 1 calc R U . . .
H27C H 0.583050 0.696792 0.653722 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6638(2) 0.6010(5) 0.76498(14) 0.0472(9) Uani 1 1 d . . . . .
H28A H 0.700981 0.522095 0.775594 0.071 Uiso 1 1 calc R U . . .
H28B H 0.617906 0.582419 0.783972 0.071 Uiso 1 1 calc R U . . .
H28C H 0.681890 0.709984 0.772039 0.071 Uiso 1 1 calc R U . . .
C29 C 0.52986(15) 0.5361(3) 0.37293(11) 0.0250(5) Uani 1 1 d . . . . .
C30 C 0.53856(16) 0.5986(3) 0.32318(12) 0.0283(6) Uani 1 1 d . . . . .
C31 C 0.48437(19) 0.7006(4) 0.30330(13) 0.0343(7) Uani 1 1 d . . . . .
H31 H 0.490291 0.743218 0.269882 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4220(2) 0.7410(4) 0.33139(13) 0.0367(7) Uani 1 1 d . . . . .
H32 H 0.385069 0.808411 0.317016 0.044 Uiso 1 1 calc R U . . .
C33 C 0.41425(16) 0.6824(4) 0.38034(13) 0.0329(6) Uani 1 1 d . . . . .
H33 H 0.372049 0.712340 0.399698 0.039 Uiso 1 1 calc R U . . .
C34 C 0.46680(14) 0.5801(3) 0.40228(12) 0.0259(6) Uani 1 1 d . . . . .
C35 C 0.60821(17) 0.5589(4) 0.29298(12) 0.0319(6) Uani 1 1 d . . . . .
H35 H 0.621451 0.444428 0.300631 0.038 Uiso 1 1 calc R U . . .
C36 C 0.5994(2) 0.5736(4) 0.23534(14) 0.0398(7) Uani 1 1 d . . . . .
H36A H 0.594233 0.687440 0.226066 0.060 Uiso 1 1 calc R U . . .
H36B H 0.555329 0.514416 0.224443 0.060 Uiso 1 1 calc R U . . .
H36C H 0.643053 0.528557 0.218419 0.060 Uiso 1 1 calc R U . . .
C37 C 0.6726(2) 0.6643(5) 0.31073(14) 0.0482(9) Uani 1 1 d . . . . .
H37A H 0.718459 0.626291 0.294955 0.072 Uiso 1 1 calc R U . . .
H37B H 0.676971 0.657935 0.347964 0.072 Uiso 1 1 calc R U . . .
H37C H 0.663527 0.776254 0.300633 0.072 Uiso 1 1 calc R U . . .
C38 C 0.46086(14) 0.5244(3) 0.45706(12) 0.0258(6) Uani 1 1 d . . . . .
H38 H 0.484649 0.415854 0.459231 0.031 Uiso 1 1 calc R U . . .
C39 C 0.38151(16) 0.5069(4) 0.47673(14) 0.0352(7) Uani 1 1 d . . . . .
H39A H 0.357355 0.612504 0.476728 0.053 Uiso 1 1 calc R U . . .
H39B H 0.382327 0.463796 0.511565 0.053 Uiso 1 1 calc R U . . .
H39C H 0.354126 0.433099 0.454484 0.053 Uiso 1 1 calc R U . . .
C40 C 0.50546(17) 0.6388(4) 0.49093(12) 0.0307(6) Uani 1 1 d . . . . .
H40A H 0.556352 0.644942 0.478339 0.046 Uiso 1 1 calc R U . . .
H40B H 0.505491 0.598517 0.526093 0.046 Uiso 1 1 calc R U . . .
H40C H 0.483081 0.746264 0.490035 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N2 1.552(2) . ?
P1 C1 1.806(3) . ?
P1 C5 1.841(3) . ?
P1 C8 1.832(3) . ?
P2 N3 1.550(2) . ?
P2 C4 1.808(3) . ?
P2 C11 1.833(3) . ?
P2 C14 1.835(3) . ?
N1 H1 0.88(3) . ?
N1 C1 1.367(4) . ?
N1 C4 1.369(4) . ?
N2 C17 1.411(3) . ?
N3 C29 1.404(4) . ?
C1 C2 1.381(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.526(4) . ?
C5 C7 1.527(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.532(4) . ?
C8 C10 1.531(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.536(4) . ?
C11 C13 1.525(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.520(5) . ?
C14 C16 1.523(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.418(4) . ?
C17 C22 1.413(4) . ?
C18 C19 1.401(4) . ?
C18 C23 1.507(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.406(4) . ?
C22 C26 1.511(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.541(4) . ?
C23 C25 1.531(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.533(5) . ?
C26 C28 1.532(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.412(4) . ?
C29 C34 1.424(4) . ?
C30 C31 1.397(4) . ?
C30 C35 1.525(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(4) . ?
C34 C38 1.511(4) . ?
C35 H35 1.0000 . ?
C35 C36 1.523(5) . ?
C35 C37 1.530(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.533(4) . ?
C38 C40 1.530(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 P1 C1 111.73(14) . . ?
N2 P1 C5 111.58(13) . . ?
N2 P1 C8 118.95(13) . . ?
C1 P1 C5 103.82(13) . . ?
C1 P1 C8 101.85(14) . . ?
C8 P1 C5 107.50(13) . . ?
N3 P2 C4 111.98(14) . . ?
N3 P2 C11 118.59(13) . . ?
N3 P2 C14 111.10(14) . . ?
C4 P2 C11 103.66(13) . . ?
C4 P2 C14 103.56(14) . . ?
C11 P2 C14 106.65(14) . . ?
C1 N1 H1 126(3) . . ?
C1 N1 C4 110.3(2) . . ?
C4 N1 H1 124(3) . . ?
C17 N2 P1 134.5(2) . . ?
C29 N3 P2 134.3(2) . . ?
N1 C1 P1 122.9(2) . . ?
N1 C1 C2 107.0(3) . . ?
C2 C1 P1 130.1(2) . . ?
C1 C2 H2 126.2 . . ?
C1 C2 C3 107.6(3) . . ?
C3 C2 H2 126.2 . . ?
C2 C3 H3 126.1 . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 H3 126.1 . . ?
N1 C4 P2 122.9(2) . . ?
N1 C4 C3 107.2(3) . . ?
C3 C4 P2 129.8(2) . . ?
P1 C5 H5 107.1 . . ?
C6 C5 P1 109.3(2) . . ?
C6 C5 H5 107.1 . . ?
C6 C5 C7 111.1(2) . . ?
C7 C5 P1 114.7(2) . . ?
C7 C5 H5 107.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8 107.4 . . ?
C9 C8 P1 110.1(2) . . ?
C9 C8 H8 107.4 . . ?
C10 C8 P1 112.5(2) . . ?
C10 C8 H8 107.4 . . ?
C10 C8 C9 111.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11 107.9 . . ?
C12 C11 P2 109.9(2) . . ?
C12 C11 H11 107.9 . . ?
C13 C11 P2 111.8(2) . . ?
C13 C11 H11 107.9 . . ?
C13 C11 C12 111.2(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P2 C14 H14 107.6 . . ?
C15 C14 P2 109.6(2) . . ?
C15 C14 H14 107.6 . . ?
C15 C14 C16 110.7(3) . . ?
C16 C14 P2 113.5(2) . . ?
C16 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 119.5(3) . . ?
N2 C17 C22 120.6(3) . . ?
C22 C17 C18 119.7(3) . . ?
C17 C18 C23 120.0(2) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 C23 121.2(3) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.5(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.5(3) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C26 120.5(3) . . ?
C21 C22 C17 118.7(3) . . ?
C21 C22 C26 120.7(3) . . ?
C18 C23 H23 107.4 . . ?
C18 C23 C24 109.4(3) . . ?
C18 C23 C25 114.5(3) . . ?
C24 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
C25 C23 C24 110.5(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.3 . . ?
C22 C26 C27 109.8(3) . . ?
C22 C26 C28 114.9(3) . . ?
C27 C26 H26 107.3 . . ?
C28 C26 H26 107.3 . . ?
C28 C26 C27 109.9(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 119.8(2) . . ?
N3 C29 C34 120.5(3) . . ?
C30 C29 C34 119.6(3) . . ?
C29 C30 C35 119.4(3) . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 C35 121.3(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.3(3) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 C38 119.4(2) . . ?
C33 C34 C29 118.6(3) . . ?
C33 C34 C38 121.8(3) . . ?
C30 C35 H35 107.5 . . ?
C30 C35 C37 110.4(3) . . ?
C36 C35 C30 114.2(3) . . ?
C36 C35 H35 107.5 . . ?
C36 C35 C37 109.5(3) . . ?
C37 C35 H35 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 107.4 . . ?
C34 C38 C39 114.5(2) . . ?
C34 C38 C40 108.8(2) . . ?
C39 C38 H38 107.4 . . ?
C40 C38 H38 107.4 . . ?
C40 C38 C39 111.0(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
P1 N2 C17 C18 99.7(3) . . . . ?
P1 N2 C17 C22 -84.7(4) . . . . ?
P1 C1 C2 C3 179.5(2) . . . . ?
P2 N3 C29 C30 -93.1(3) . . . . ?
P2 N3 C29 C34 90.2(4) . . . . ?
N1 C1 C2 C3 0.2(4) . . . . ?
N2 P1 C1 N1 -14.2(3) . . . . ?
N2 P1 C1 C2 166.6(3) . . . . ?
N2 P1 C5 C6 54.2(2) . . . . ?
N2 P1 C5 C7 179.8(2) . . . . ?
N2 P1 C8 C9 -55.6(3) . . . . ?
N2 P1 C8 C10 69.7(3) . . . . ?
N2 C17 C18 C19 178.7(3) . . . . ?
N2 C17 C18 C23 2.3(4) . . . . ?
N2 C17 C22 C21 -179.4(3) . . . . ?
N2 C17 C22 C26 -2.6(4) . . . . ?
N3 P2 C4 N1 -19.8(3) . . . . ?
N3 P2 C4 C3 163.9(3) . . . . ?
N3 P2 C11 C12 -57.8(3) . . . . ?
N3 P2 C11 C13 66.2(3) . . . . ?
N3 P2 C14 C15 46.3(3) . . . . ?
N3 P2 C14 C16 170.6(2) . . . . ?
N3 C29 C30 C31 -177.8(3) . . . . ?
N3 C29 C30 C35 -0.1(4) . . . . ?
N3 C29 C34 C33 177.9(3) . . . . ?
N3 C29 C34 C38 1.8(4) . . . . ?
C1 P1 N2 C17 -122.6(3) . . . . ?
C1 P1 C5 C6 -66.3(2) . . . . ?
C1 P1 C5 C7 59.3(3) . . . . ?
C1 P1 C8 C9 67.7(3) . . . . ?
C1 P1 C8 C10 -167.1(2) . . . . ?
C1 N1 C4 P2 -176.7(2) . . . . ?
C1 N1 C4 C3 0.3(3) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 P2 176.6(2) . . . . ?
C2 C3 C4 N1 -0.2(4) . . . . ?
C4 P2 N3 C29 -117.7(3) . . . . ?
C4 P2 C11 C12 67.0(2) . . . . ?
C4 P2 C11 C13 -169.0(2) . . . . ?
C4 P2 C14 C15 -74.1(3) . . . . ?
C4 P2 C14 C16 50.3(3) . . . . ?
C4 N1 C1 P1 -179.73(19) . . . . ?
C4 N1 C1 C2 -0.3(3) . . . . ?
C5 P1 N2 C17 121.6(3) . . . . ?
C5 P1 C1 N1 106.2(2) . . . . ?
C5 P1 C1 C2 -73.1(3) . . . . ?
C5 P1 C8 C9 176.5(2) . . . . ?
C5 P1 C8 C10 -58.3(2) . . . . ?
C8 P1 N2 C17 -4.4(4) . . . . ?
C8 P1 C1 N1 -142.2(2) . . . . ?
C8 P1 C1 C2 38.5(3) . . . . ?
C8 P1 C5 C6 -173.7(2) . . . . ?
C8 P1 C5 C7 -48.1(3) . . . . ?
C11 P2 N3 C29 3.0(4) . . . . ?
C11 P2 C4 N1 -148.8(2) . . . . ?
C11 P2 C4 C3 34.9(3) . . . . ?
C11 P2 C14 C15 176.9(2) . . . . ?
C11 P2 C14 C16 -58.8(3) . . . . ?
C14 P2 N3 C29 127.0(3) . . . . ?
C14 P2 C4 N1 100.0(2) . . . . ?
C14 P2 C4 C3 -76.3(3) . . . . ?
C14 P2 C11 C12 176.0(2) . . . . ?
C14 P2 C11 C13 -60.1(2) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C17 C18 C23 C24 77.5(3) . . . . ?
C17 C18 C23 C25 -157.9(3) . . . . ?
C17 C22 C26 C27 -75.9(4) . . . . ?
C17 C22 C26 C28 159.6(3) . . . . ?
C18 C17 C22 C21 -3.8(4) . . . . ?
C18 C17 C22 C26 173.0(3) . . . . ?
C18 C19 C20 C21 -2.2(5) . . . . ?
C19 C18 C23 C24 -98.8(3) . . . . ?
C19 C18 C23 C25 25.8(4) . . . . ?
C19 C20 C21 C22 1.4(5) . . . . ?
C20 C21 C22 C17 1.6(5) . . . . ?
C20 C21 C22 C26 -175.1(3) . . . . ?
C21 C22 C26 C27 100.8(3) . . . . ?
C21 C22 C26 C28 -23.7(4) . . . . ?
C22 C17 C18 C19 3.0(4) . . . . ?
C22 C17 C18 C23 -173.4(3) . . . . ?
C23 C18 C19 C20 176.3(3) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C29 C30 C35 C36 157.1(3) . . . . ?
C29 C30 C35 C37 -79.0(4) . . . . ?
C29 C34 C38 C39 -152.8(3) . . . . ?
C29 C34 C38 C40 82.4(3) . . . . ?
C30 C29 C34 C33 1.2(4) . . . . ?
C30 C29 C34 C38 -174.9(2) . . . . ?
C30 C31 C32 C33 1.6(5) . . . . ?
C31 C30 C35 C36 -25.3(4) . . . . ?
C31 C30 C35 C37 98.7(4) . . . . ?
C31 C32 C33 C34 -1.4(5) . . . . ?
C32 C33 C34 C29 0.0(4) . . . . ?
C32 C33 C34 C38 176.0(3) . . . . ?
C33 C34 C38 C39 31.3(4) . . . . ?
C33 C34 C38 C40 -93.5(3) . . . . ?
C34 C29 C30 C31 -1.1(4) . . . . ?
C34 C29 C30 C35 176.6(3) . . . . ?
C35 C30 C31 C32 -177.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.836
_oxdiff_exptl_absorpt_empirical_full_min 0.843
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.85(2)
2 0.15(2)

####################################################################### 
# 
# 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_ph17078_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2067399'
loop_
_audit_author_name
_audit_author_address
'Desmond T. Chisholm'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-04-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'LInCl2 (Ar = Pipp)'
_chemical_formula_moiety         'C34 H52 Cl2 In N3 P2'
_chemical_formula_sum            'C34 H52 Cl2 In N3 P2'
_chemical_formula_weight         750.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H52 Cl2 In N3 P2'
_chemical_oxdiff_usercomment     'Clear long needles'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.3379(2)
_cell_length_b                   23.9920(2)
_cell_length_c                   20.6103(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.9950(10)
_cell_angle_gamma                90
_cell_volume                     7436.85(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29222
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      79.3720
_cell_measurement_theta_min      9.0270
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.151
_exptl_absorpt_coefficient_mu    7.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.72a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3120
_exptl_crystal_preparation       'crystal prepared with a paratone oil'
_exptl_crystal_recrystallization_method 
'Crystallised by slow evaporation of a concetrated solution of toluene'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49809
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.828
_diffrn_reflns_theta_min         3.468
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  28.00   0.50    2.72    --  -38.50  37.00-180.00  140
  2  ω   -108.00 -33.00   0.50    2.72    --  -38.50 -19.00-150.00  150
  3  ω   -105.00 -35.00   0.50    2.72    --  -38.50 -37.00 150.00  140
  4  ω    -18.00  53.00   0.50    2.72    --   49.06 -37.00 120.00  142
  5  ω     41.00 116.00   0.50   10.87    --  111.00-111.00 150.00  150
  6  ω     57.00 151.00   0.50   10.87    --  111.00 178.00 -60.00  188
  7  ω     41.00 121.00   0.50   10.87    --  111.00 -12.00  60.00  160
  8  ω     46.00 134.00   0.50   10.87    --  111.00 -77.00 150.00  176
  9  ω    101.00 178.00   0.50   10.87    --  111.00  12.00  90.00  154
 10  ω    105.00 175.00   0.50   10.87    --  111.00  50.00-180.00  140
 11  ω     47.00 117.00   0.50   10.87    --  111.00 -50.00-180.00  140
 12  ω    100.00 178.00   0.50   10.87    --  111.00 111.00 -60.00  156
 13  ω     26.00 114.00   0.50    2.72    --   49.06  77.00  60.00  176
 14  ω     37.00 112.00   0.50    2.72    --   49.06  57.00 -30.00  150
 15  ω     23.00 100.00   0.50    2.72    --   49.06-125.00  30.00  154
 16  ω    105.00 130.00   0.50   10.87    --  111.00  50.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0336264000
_diffrn_orient_matrix_UB_12      0.0572295000
_diffrn_orient_matrix_UB_13      0.0338249000
_diffrn_orient_matrix_UB_21      -0.0385012000
_diffrn_orient_matrix_UB_22      0.0274375000
_diffrn_orient_matrix_UB_23      -0.0733936000
_diffrn_orient_matrix_UB_31      -0.0887680000
_diffrn_orient_matrix_UB_32      0.0098157000
_diffrn_orient_matrix_UB_33      0.0079867000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13720
_reflns_number_total             15266
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         15266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1163
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C23(H23), C5(H5), C42(H42), C39(H39), C57(H57), C51(H51), C8(H8), C20(H20),
 C54(H54), C17(H17), C32(H32), C66(H66)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C3(H3), C12(H12), C2(H2), C15(H15), C46(H46), C47(H47), C30(H30),
 C16(H16), C65(H65), C64(H64), C49(H49), C36(H36), C50(H50), C13(H13), C62(H62),
  C37(H37), C28(H28), C61(H61), C27(H27)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C44(H44A,H44B,H44C), C58(H58A,H58B,H58C), C7(H7A,H7B,
 H7C), C43(H43A,H43B,H43C), C55(H55A,H55B,H55C), C21(H21A,H21B,H21C), C40(H40A,
 H40B,H40C), C6(H6A,H6B,H6C), C25(H25A,H25B,H25C), C59(H59A,H59B,H59C),
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C41(H41A,H41B,H41C),
  C56(H56A,H56B,H56C), C19(H19A,H19B,H19C), C34(H34A,H34B,H34C), C33(H33A,H33B,
 H33C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C18(H18A,H18B,H18C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
In2 In 0.62521(2) 0.69652(2) 0.29610(2) 0.01680(6) Uani 1 1 d . . . . .
In1 In 0.85733(2) 0.44109(2) 0.69596(2) 0.01763(6) Uani 1 1 d . . . . .
Cl3 Cl 0.74516(4) 0.64243(3) 0.37407(3) 0.02472(13) Uani 1 1 d . . . . .
Cl4 Cl 0.65774(4) 0.73624(3) 0.20328(3) 0.02478(13) Uani 1 1 d . . . . .
P2 P 0.89183(4) 0.55265(3) 0.61333(3) 0.01715(13) Uani 1 1 d . . . . .
Cl1 Cl 0.84583(4) 0.46741(3) 0.80349(3) 0.02589(13) Uani 1 1 d . . . . .
P1 P 1.04892(4) 0.37001(3) 0.74854(3) 0.01783(13) Uani 1 1 d . . . . .
P3 P 0.43378(4) 0.62644(3) 0.22458(3) 0.01779(13) Uani 1 1 d . . . . .
Cl2 Cl 0.73435(4) 0.39195(3) 0.61472(4) 0.02849(14) Uani 1 1 d . . . . .
P4 P 0.58576(4) 0.79436(3) 0.39514(3) 0.01817(13) Uani 1 1 d . . . . .
N4 N 0.50300(14) 0.71408(9) 0.30553(12) 0.0189(4) Uani 1 1 d . . . . .
N1 N 0.97575(13) 0.46315(9) 0.68224(12) 0.0184(4) Uani 1 1 d . . . . .
N5 N 0.53848(14) 0.62404(9) 0.23811(12) 0.0195(4) Uani 1 1 d . . . . .
N2 N 0.94519(14) 0.36484(9) 0.73648(12) 0.0203(4) Uani 1 1 d . . . . .
N3 N 0.82238(13) 0.52559(9) 0.64262(12) 0.0189(4) Uani 1 1 d . . . . .
N6 N 0.65782(13) 0.77394(9) 0.36459(12) 0.0194(4) Uani 1 1 d . . . . .
C1 C 1.05286(16) 0.43427(10) 0.70739(14) 0.0183(5) Uani 1 1 d . . . . .
C35 C 0.42682(16) 0.68422(10) 0.27605(14) 0.0188(5) Uani 1 1 d . . . . .
C4 C 0.98758(16) 0.50965(10) 0.65025(13) 0.0170(4) Uani 1 1 d . . . . .
C31 C 0.66719(17) 0.53646(12) 0.55659(15) 0.0230(5) Uani 1 1 d . . . . .
H31 H 0.679689 0.513054 0.524421 0.028 Uiso 1 1 calc R U . . .
C3 C 1.07550(16) 0.51129(11) 0.65485(14) 0.0193(5) Uani 1 1 d . . . . .
H3 H 1.101679 0.539573 0.636973 0.023 Uiso 1 1 calc R U . . .
C12 C 0.87256(17) 0.27282(12) 0.71775(16) 0.0234(5) Uani 1 1 d . . . . .
H12 H 0.862324 0.274907 0.669157 0.028 Uiso 1 1 calc R U . . .
C23 C 0.85475(17) 0.55087(11) 0.51779(14) 0.0201(5) Uani 1 1 d . . . . .
H23 H 0.797943 0.572353 0.496942 0.024 Uiso 1 1 calc R U . . .
C5 C 1.12432(17) 0.37374(12) 0.84135(15) 0.0246(5) Uani 1 1 d . . . . .
H5 H 1.117838 0.338478 0.864768 0.029 Uiso 1 1 calc R U . . .
C2 C 1.11738(16) 0.46272(11) 0.69121(14) 0.0193(5) Uani 1 1 d . . . . .
H2 H 1.177164 0.451561 0.702448 0.023 Uiso 1 1 calc R U . . .
C15 C 0.89737(18) 0.26579(12) 0.85779(15) 0.0246(5) Uani 1 1 d . . . . .
H15 H 0.905960 0.264168 0.906078 0.030 Uiso 1 1 calc R U . . .
C11 C 0.91577(16) 0.31678(11) 0.76251(15) 0.0207(5) Uani 1 1 d . . . . .
C42 C 0.38980(17) 0.56709(11) 0.25519(15) 0.0220(5) Uani 1 1 d . . . . .
H42 H 0.328957 0.577576 0.251634 0.026 Uiso 1 1 calc R U . . .
C46 C 0.62329(17) 0.53680(11) 0.25502(15) 0.0215(5) Uani 1 1 d . . . . .
H46 H 0.637568 0.539224 0.304255 0.026 Uiso 1 1 calc R U . . .
C24 C 0.92337(18) 0.57808(12) 0.49358(15) 0.0257(5) Uani 1 1 d . . . . .
H24A H 0.926361 0.618164 0.503385 0.039 Uiso 1 1 calc R U . . .
H24B H 0.905554 0.572113 0.442859 0.039 Uiso 1 1 calc R U . . .
H24C H 0.981902 0.561283 0.519098 0.039 Uiso 1 1 calc R U . . .
C48 C 0.63515(16) 0.48662(11) 0.15647(15) 0.0229(5) Uani 1 1 d . . . . .
C14 C 0.85702(17) 0.22134(11) 0.81411(16) 0.0233(5) Uani 1 1 d . . . . .
C47 C 0.65424(17) 0.49225(11) 0.22835(15) 0.0229(5) Uani 1 1 d . . . . .
H47 H 0.689573 0.464648 0.259962 0.027 Uiso 1 1 calc R U . . .
C30 C 0.58209(18) 0.55798(11) 0.53808(16) 0.0241(5) Uani 1 1 d . . . . .
H30 H 0.537630 0.549428 0.493119 0.029 Uiso 1 1 calc R U . . .
C44 C 0.4465(2) 0.55629(13) 0.33336(18) 0.0298(6) Uani 1 1 d . . . . .
H44A H 0.419457 0.526390 0.350696 0.045 Uiso 1 1 calc R U . . .
H44B H 0.449603 0.590359 0.360461 0.045 Uiso 1 1 calc R U . . .
H44C H 0.506572 0.545227 0.338850 0.045 Uiso 1 1 calc R U . . .
C16 C 0.92581(18) 0.31303(12) 0.83259(16) 0.0236(5) Uani 1 1 d . . . . .
H16 H 0.952398 0.343018 0.863835 0.028 Uiso 1 1 calc R U . . .
C26 C 0.73466(17) 0.54877(11) 0.62187(14) 0.0203(5) Uani 1 1 d . . . . .
C65 C 0.81035(18) 0.78216(12) 0.45438(16) 0.0254(5) Uani 1 1 d . . . . .
H65 H 0.797752 0.754640 0.482318 0.030 Uiso 1 1 calc R U . . .
C58 C 0.5509(2) 0.80540(14) 0.51668(17) 0.0315(6) Uani 1 1 d . . . . .
H58A H 0.546836 0.845835 0.509344 0.047 Uiso 1 1 calc R U . . .
H58B H 0.570420 0.797339 0.567105 0.047 Uiso 1 1 calc R U . . .
H58C H 0.492500 0.788497 0.491109 0.047 Uiso 1 1 calc R U . . .
C60 C 0.74433(17) 0.79837(11) 0.39023(15) 0.0207(5) Uani 1 1 d . . . . .
C64 C 0.89489(19) 0.80623(12) 0.47769(17) 0.0275(6) Uani 1 1 d . . . . .
H64 H 0.938569 0.795096 0.521893 0.033 Uiso 1 1 calc R U . . .
C38 C 0.49060(17) 0.75324(10) 0.34817(14) 0.0196(5) Uani 1 1 d . . . . .
C39 C 0.36114(17) 0.63881(12) 0.13214(15) 0.0234(5) Uani 1 1 d . . . . .
H39 H 0.369042 0.607256 0.103421 0.028 Uiso 1 1 calc R U . . .
C7 C 1.22181(18) 0.37886(14) 0.85064(18) 0.0318(6) Uani 1 1 d . . . . .
H7A H 1.238288 0.346400 0.829495 0.048 Uiso 1 1 calc R U . . .
H7B H 1.259826 0.380561 0.900978 0.048 Uiso 1 1 calc R U . . .
H7C H 1.229639 0.412880 0.827377 0.048 Uiso 1 1 calc R U . . .
C49 C 0.58427(17) 0.52826(11) 0.11228(15) 0.0232(5) Uani 1 1 d . . . . .
H49 H 0.570049 0.525697 0.063061 0.028 Uiso 1 1 calc R U . . .
C43 C 0.3798(2) 0.51517(12) 0.21013(18) 0.0306(6) Uani 1 1 d . . . . .
H43A H 0.438592 0.502677 0.213895 0.046 Uiso 1 1 calc R U . . .
H43B H 0.342967 0.523902 0.160839 0.046 Uiso 1 1 calc R U . . .
H43C H 0.351395 0.485551 0.226680 0.046 Uiso 1 1 calc R U . . .
C36 C 0.36324(18) 0.70436(12) 0.29968(16) 0.0238(5) Uani 1 1 d . . . . .
H36 H 0.304365 0.690916 0.287246 0.029 Uiso 1 1 calc R U . . .
C57 C 0.61838(18) 0.78116(12) 0.48921(14) 0.0240(5) Uani 1 1 d . . . . .
H57 H 0.677049 0.799609 0.515123 0.029 Uiso 1 1 calc R U . . .
C55 C 0.51926(18) 0.87907(12) 0.29910(15) 0.0254(5) Uani 1 1 d . . . . .
H55A H 0.489364 0.915343 0.288606 0.038 Uiso 1 1 calc R U . . .
H55B H 0.477730 0.849936 0.272364 0.038 Uiso 1 1 calc R U . . .
H55C H 0.570644 0.879644 0.285772 0.038 Uiso 1 1 calc R U . . .
C21 C 0.96574(19) 0.62593(12) 0.72313(16) 0.0276(6) Uani 1 1 d . . . . .
H21A H 0.998202 0.660953 0.739301 0.041 Uiso 1 1 calc R U . . .
H21B H 1.005798 0.594439 0.743474 0.041 Uiso 1 1 calc R U . . .
H21C H 0.915806 0.624302 0.738151 0.041 Uiso 1 1 calc R U . . .
C50 C 0.55347(18) 0.57386(11) 0.13846(15) 0.0227(5) Uani 1 1 d . . . . .
H50 H 0.520074 0.602159 0.107010 0.027 Uiso 1 1 calc R U . . .
C45 C 0.57109(16) 0.57835(11) 0.21000(15) 0.0198(5) Uani 1 1 d . . . . .
C51 C 0.67070(19) 0.43593(11) 0.13036(17) 0.0259(6) Uani 1 1 d . . . . .
H51 H 0.657392 0.402276 0.153175 0.031 Uiso 1 1 calc R U . . .
C8 C 1.09127(17) 0.31790(11) 0.70531(17) 0.0248(5) Uani 1 1 d . . . . .
H8 H 1.151004 0.330988 0.708908 0.030 Uiso 1 1 calc R U . . .
C20 C 0.93045(17) 0.62294(10) 0.64255(14) 0.0210(5) Uani 1 1 d . . . . .
H20 H 0.982199 0.630045 0.629254 0.025 Uiso 1 1 calc R U . . .
C40 C 0.3899(2) 0.69259(12) 0.10715(17) 0.0278(6) Uani 1 1 d . . . . .
H40A H 0.377961 0.724456 0.131913 0.042 Uiso 1 1 calc R U . . .
H40B H 0.356414 0.696913 0.056292 0.042 Uiso 1 1 calc R U . . .
H40C H 0.453596 0.690856 0.117215 0.042 Uiso 1 1 calc R U . . .
C13 C 0.84441(18) 0.22624(11) 0.74304(16) 0.0242(5) Uani 1 1 d . . . . .
H13 H 0.815805 0.196852 0.711410 0.029 Uiso 1 1 calc R U . . .
C6 C 1.0972(2) 0.42241(14) 0.87696(17) 0.0317(6) Uani 1 1 d . . . . .
H6A H 1.107814 0.457713 0.857621 0.048 Uiso 1 1 calc R U . . .
H6B H 1.132539 0.421373 0.927841 0.048 Uiso 1 1 calc R U . . .
H6C H 1.033960 0.419230 0.868187 0.048 Uiso 1 1 calc R U . . .
C29 C 0.56056(17) 0.59182(11) 0.58401(15) 0.0220(5) Uani 1 1 d . . . . .
C25 C 0.83613(18) 0.49048(12) 0.49211(16) 0.0268(6) Uani 1 1 d . . . . .
H25A H 0.892363 0.469992 0.506556 0.040 Uiso 1 1 calc R U . . .
H25B H 0.806321 0.489980 0.440597 0.040 Uiso 1 1 calc R U . . .
H25C H 0.797806 0.472815 0.512735 0.040 Uiso 1 1 calc R U . . .
C54 C 0.55066(17) 0.86697(11) 0.37824(15) 0.0216(5) Uani 1 1 d . . . . .
H54 H 0.497618 0.871278 0.390633 0.026 Uiso 1 1 calc R U . . .
C62 C 0.85077(19) 0.86199(14) 0.37419(16) 0.0300(6) Uani 1 1 d . . . . .
H62 H 0.863510 0.889872 0.346760 0.036 Uiso 1 1 calc R U . . .
C59 C 0.6302(2) 0.71816(12) 0.50305(16) 0.0284(6) Uani 1 1 d . . . . .
H59A H 0.572405 0.699593 0.481196 0.043 Uiso 1 1 calc R U . . .
H59B H 0.654723 0.711297 0.553966 0.043 Uiso 1 1 calc R U . . .
H59C H 0.670975 0.703408 0.482813 0.043 Uiso 1 1 calc R U . . .
C37 C 0.40432(17) 0.74893(11) 0.34596(16) 0.0239(5) Uani 1 1 d . . . . .
H37 H 0.378298 0.771488 0.370683 0.029 Uiso 1 1 calc R U . . .
C10 C 1.0318(2) 0.31445(14) 0.62695(18) 0.0338(7) Uani 1 1 d . . . . .
H10A H 1.059496 0.289992 0.603225 0.051 Uiso 1 1 calc R U . . .
H10B H 1.024184 0.351784 0.606116 0.051 Uiso 1 1 calc R U . . .
H10C H 0.973668 0.299359 0.621230 0.051 Uiso 1 1 calc R U . . .
C63 C 0.91691(18) 0.84579(13) 0.43834(16) 0.0269(6) Uani 1 1 d . . . . .
C28 C 0.62740(18) 0.60371(12) 0.64911(15) 0.0265(6) Uani 1 1 d . . . . .
H28 H 0.614498 0.626794 0.681370 0.032 Uiso 1 1 calc R U . . .
C9 C 1.1046(2) 0.26066(12) 0.7413(2) 0.0360(7) Uani 1 1 d . . . . .
H9A H 1.047525 0.246897 0.739928 0.054 Uiso 1 1 calc R U . . .
H9B H 1.146679 0.264128 0.790420 0.054 Uiso 1 1 calc R U . . .
H9C H 1.128283 0.234431 0.716504 0.054 Uiso 1 1 calc R U . . .
C61 C 0.76613(18) 0.83789(13) 0.34961(15) 0.0266(6) Uani 1 1 d . . . . .
H61 H 0.722994 0.848448 0.304899 0.032 Uiso 1 1 calc R U . . .
C22 C 0.86125(19) 0.66829(12) 0.60655(17) 0.0284(6) Uani 1 1 d . . . . .
H22A H 0.838822 0.663556 0.555300 0.043 Uiso 1 1 calc R U . . .
H22B H 0.888920 0.705094 0.619338 0.043 Uiso 1 1 calc R U . . .
H22C H 0.811834 0.665174 0.622027 0.043 Uiso 1 1 calc R U . . .
C27 C 0.71348(17) 0.58233(12) 0.66815(15) 0.0247(5) Uani 1 1 d . . . . .
H27 H 0.757874 0.590853 0.713157 0.030 Uiso 1 1 calc R U . . .
C41 C 0.26276(19) 0.64121(14) 0.12124(18) 0.0325(6) Uani 1 1 d . . . . .
H41A H 0.244802 0.605190 0.133879 0.049 Uiso 1 1 calc R U . . .
H41B H 0.226451 0.649483 0.071706 0.049 Uiso 1 1 calc R U . . .
H41C H 0.254211 0.670474 0.151166 0.049 Uiso 1 1 calc R U . . .
C17 C 0.82401(19) 0.16965(12) 0.83982(18) 0.0288(6) Uani 1 1 d . . . . .
H17 H 0.846275 0.136374 0.822428 0.035 Uiso 1 1 calc R U . . .
C32 C 0.46477(17) 0.61115(12) 0.56330(16) 0.0265(6) Uani 1 1 d . . . . .
H32 H 0.434566 0.608944 0.510799 0.032 Uiso 1 1 calc R U . . .
C56 C 0.6203(2) 0.90909(12) 0.42334(17) 0.0298(6) Uani 1 1 d . . . . .
H56A H 0.638761 0.899545 0.473282 0.045 Uiso 1 1 calc R U . . .
H56B H 0.594598 0.946624 0.415029 0.045 Uiso 1 1 calc R U . . .
H56C H 0.672088 0.908020 0.410525 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7227(2) 0.16680(13) 0.80816(19) 0.0345(7) Uani 1 1 d . . . . .
H19A H 0.698595 0.198270 0.825361 0.052 Uiso 1 1 calc R U . . .
H19B H 0.703386 0.131759 0.822123 0.052 Uiso 1 1 calc R U . . .
H19C H 0.701100 0.168534 0.756656 0.052 Uiso 1 1 calc R U . . .
C66 C 1.01050(19) 0.86991(14) 0.46447(17) 0.0314(6) Uani 1 1 d . . . . .
H66 H 1.041345 0.858927 0.515060 0.038 Uiso 1 1 calc R U . . .
C34 C 0.41503(19) 0.57323(13) 0.59437(19) 0.0321(6) Uani 1 1 d . . . . .
H34A H 0.416936 0.534857 0.578726 0.048 Uiso 1 1 calc R U . . .
H34B H 0.353039 0.585478 0.578498 0.048 Uiso 1 1 calc R U . . .
H34C H 0.443021 0.574882 0.645929 0.048 Uiso 1 1 calc R U . . .
C33 C 0.4577(2) 0.67146(13) 0.5851(2) 0.0392(8) Uani 1 1 d . . . . .
H33A H 0.486038 0.674665 0.636547 0.059 Uiso 1 1 calc R U . . .
H33B H 0.394888 0.681957 0.569168 0.059 Uiso 1 1 calc R U . . .
H33C H 0.487574 0.696314 0.563587 0.059 Uiso 1 1 calc R U . . .
C53 C 0.7717(2) 0.43897(15) 0.1541(2) 0.0394(8) Uani 1 1 d . . . . .
H53A H 0.787229 0.470836 0.131423 0.059 Uiso 1 1 calc R U . . .
H53B H 0.793342 0.404545 0.140692 0.059 Uiso 1 1 calc R U . . .
H53C H 0.799173 0.443480 0.205401 0.059 Uiso 1 1 calc R U . . .
C52 C 0.6270(2) 0.42705(14) 0.05134(18) 0.0349(7) Uani 1 1 d . . . . .
H52A H 0.562246 0.425916 0.036723 0.052 Uiso 1 1 calc R U . . .
H52B H 0.647478 0.391736 0.039080 0.052 Uiso 1 1 calc R U . . .
H52C H 0.642880 0.457763 0.027160 0.052 Uiso 1 1 calc R U . . .
C18 C 0.8582(2) 0.16501(15) 0.9193(2) 0.0405(8) Uani 1 1 d . . . . .
H18A H 0.923290 0.167077 0.939289 0.061 Uiso 1 1 calc R U . . .
H18B H 0.839417 0.129316 0.932052 0.061 Uiso 1 1 calc R U . . .
H18C H 0.834078 0.195625 0.937869 0.061 Uiso 1 1 calc R U . . .
C67 C 1.0624(2) 0.8445(2) 0.4248(2) 0.0527(11) Uani 1 1 d . . . . .
H67A H 1.065970 0.804067 0.431774 0.079 Uiso 1 1 calc R U . . .
H67B H 1.122493 0.860290 0.442613 0.079 Uiso 1 1 calc R U . . .
H67C H 1.032219 0.852869 0.374470 0.079 Uiso 1 1 calc R U . . .
C68 C 1.0109(3) 0.9327(2) 0.4616(5) 0.095(3) Uani 1 1 d . . . . .
H68A H 0.982153 0.944958 0.412512 0.143 Uiso 1 1 calc R U . . .
H68B H 1.072415 0.946162 0.481559 0.143 Uiso 1 1 calc R U . . .
H68C H 0.978484 0.947695 0.488912 0.143 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In2 Cl3 2.3763(6) . ?
In2 Cl4 2.3757(6) . ?
In2 N4 2.123(2) . ?
In2 N5 2.267(2) . ?
In2 N6 2.267(2) . ?
In1 Cl1 2.3816(7) . ?
In1 Cl2 2.3669(6) . ?
In1 N1 2.129(2) . ?
In1 N2 2.273(2) . ?
In1 N3 2.270(2) . ?
P2 N3 1.615(2) . ?
P2 C4 1.778(2) . ?
P2 C23 1.821(3) . ?
P2 C20 1.819(3) . ?
P1 N2 1.619(2) . ?
P1 C1 1.773(3) . ?
P1 C5 1.829(3) . ?
P1 C8 1.821(3) . ?
P3 N5 1.623(2) . ?
P3 C35 1.776(3) . ?
P3 C42 1.815(3) . ?
P3 C39 1.833(3) . ?
P4 N6 1.613(2) . ?
P4 C38 1.775(3) . ?
P4 C57 1.826(3) . ?
P4 C54 1.825(3) . ?
N4 C35 1.357(3) . ?
N4 C38 1.355(3) . ?
N1 C1 1.351(3) . ?
N1 C4 1.348(3) . ?
N5 C45 1.436(3) . ?
N2 C11 1.432(3) . ?
N3 C26 1.438(3) . ?
N6 C60 1.427(3) . ?
C1 C2 1.401(3) . ?
C35 C36 1.395(4) . ?
C4 C3 1.403(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.390(4) . ?
C31 C26 1.398(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.409(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.397(4) . ?
C12 C13 1.386(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.539(4) . ?
C23 C25 1.532(4) . ?
C5 H5 1.0000 . ?
C5 C7 1.533(4) . ?
C5 C6 1.534(4) . ?
C2 H2 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.385(4) . ?
C15 C16 1.400(4) . ?
C11 C16 1.392(4) . ?
C42 H42 1.0000 . ?
C42 C44 1.535(4) . ?
C42 C43 1.524(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(4) . ?
C46 C45 1.401(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C48 C47 1.396(4) . ?
C48 C49 1.388(4) . ?
C48 C51 1.533(4) . ?
C14 C13 1.402(4) . ?
C14 C17 1.527(4) . ?
C47 H47 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.392(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C16 H16 0.9500 . ?
C26 C27 1.391(4) . ?
C65 H65 0.9500 . ?
C65 C60 1.396(4) . ?
C65 C64 1.398(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C57 1.536(4) . ?
C60 C61 1.400(4) . ?
C64 H64 0.9500 . ?
C64 C63 1.384(4) . ?
C38 C37 1.396(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.529(4) . ?
C39 C41 1.535(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.398(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.415(4) . ?
C57 H57 1.0000 . ?
C57 C59 1.536(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C54 1.534(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.532(4) . ?
C50 H50 0.9500 . ?
C50 C45 1.392(4) . ?
C51 H51 1.0000 . ?
C51 C53 1.528(4) . ?
C51 C52 1.516(4) . ?
C8 H8 1.0000 . ?
C8 C10 1.527(5) . ?
C8 C9 1.535(4) . ?
C20 H20 1.0000 . ?
C20 C22 1.535(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C13 H13 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C29 C28 1.389(4) . ?
C29 C32 1.525(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C56 1.534(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.397(4) . ?
C62 C61 1.399(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C37 H37 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C63 C66 1.523(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.401(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C61 H61 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C19 1.525(4) . ?
C17 C18 1.513(5) . ?
C32 H32 1.0000 . ?
C32 C34 1.518(4) . ?
C32 C33 1.533(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C67 1.516(5) . ?
C66 C68 1.507(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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
Cl4 In2 Cl3 112.26(2) . . ?
N4 In2 Cl3 127.10(6) . . ?
N4 In2 Cl4 120.56(6) . . ?
N4 In2 N5 77.52(8) . . ?
N4 In2 N6 77.35(8) . . ?
N5 In2 Cl3 96.78(6) . . ?
N5 In2 Cl4 99.99(6) . . ?
N5 In2 N6 154.61(7) . . ?
N6 In2 Cl3 95.47(6) . . ?
N6 In2 Cl4 95.78(6) . . ?
Cl2 In1 Cl1 115.89(2) . . ?
N1 In1 Cl1 117.64(6) . . ?
N1 In1 Cl2 126.47(6) . . ?
N1 In1 N2 76.86(8) . . ?
N1 In1 N3 77.49(8) . . ?
N2 In1 Cl1 98.02(6) . . ?
N2 In1 Cl2 95.66(6) . . ?
N3 In1 Cl1 96.75(6) . . ?
N3 In1 Cl2 96.83(6) . . ?
N3 In1 N2 154.13(7) . . ?
N3 P2 C4 103.65(11) . . ?
N3 P2 C23 114.16(12) . . ?
N3 P2 C20 116.90(12) . . ?
C4 P2 C23 108.35(12) . . ?
C4 P2 C20 105.24(12) . . ?
C20 P2 C23 107.80(12) . . ?
N2 P1 C1 102.98(11) . . ?
N2 P1 C5 113.68(12) . . ?
N2 P1 C8 116.57(12) . . ?
C1 P1 C5 108.80(13) . . ?
C1 P1 C8 105.73(13) . . ?
C8 P1 C5 108.42(14) . . ?
N5 P3 C35 103.54(12) . . ?
N5 P3 C42 116.50(12) . . ?
N5 P3 C39 113.28(12) . . ?
C35 P3 C42 106.17(13) . . ?
C35 P3 C39 109.14(13) . . ?
C42 P3 C39 107.75(13) . . ?
N6 P4 C38 103.63(12) . . ?
N6 P4 C57 114.01(12) . . ?
N6 P4 C54 115.99(12) . . ?
C38 P4 C57 108.22(13) . . ?
C38 P4 C54 106.47(12) . . ?
C54 P4 C57 107.93(13) . . ?
C35 N4 In2 125.84(17) . . ?
C38 N4 In2 125.56(17) . . ?
C38 N4 C35 108.2(2) . . ?
C1 N1 In1 125.53(17) . . ?
C4 N1 In1 125.61(16) . . ?
C4 N1 C1 108.8(2) . . ?
P3 N5 In2 117.60(11) . . ?
C45 N5 In2 122.98(15) . . ?
C45 N5 P3 119.33(17) . . ?
P1 N2 In1 117.89(11) . . ?
C11 N2 In1 121.98(15) . . ?
C11 N2 P1 119.25(17) . . ?
P2 N3 In1 117.35(11) . . ?
C26 N3 In1 121.49(16) . . ?
C26 N3 P2 119.84(17) . . ?
P4 N6 In2 117.52(11) . . ?
C60 N6 In2 121.66(16) . . ?
C60 N6 P4 119.94(18) . . ?
N1 C1 P1 115.27(18) . . ?
N1 C1 C2 109.5(2) . . ?
C2 C1 P1 135.14(19) . . ?
N4 C35 P3 114.71(18) . . ?
N4 C35 C36 109.8(2) . . ?
C36 C35 P3 135.2(2) . . ?
N1 C4 P2 114.79(17) . . ?
N1 C4 C3 109.2(2) . . ?
C3 C4 P2 136.01(19) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C26 120.9(3) . . ?
C26 C31 H31 119.5 . . ?
C4 C3 H3 126.7 . . ?
C4 C3 C2 106.5(2) . . ?
C2 C3 H3 126.7 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C13 C12 C11 121.1(3) . . ?
P2 C23 H23 108.3 . . ?
C24 C23 P2 111.33(18) . . ?
C24 C23 H23 108.3 . . ?
C25 C23 P2 109.46(19) . . ?
C25 C23 H23 108.3 . . ?
C25 C23 C24 111.1(2) . . ?
P1 C5 H5 108.0 . . ?
C7 C5 P1 112.2(2) . . ?
C7 C5 H5 108.0 . . ?
C7 C5 C6 111.1(2) . . ?
C6 C5 P1 109.60(19) . . ?
C6 C5 H5 108.0 . . ?
C1 C2 C3 106.0(2) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C12 C11 N2 121.2(2) . . ?
C16 C11 N2 121.4(3) . . ?
C16 C11 C12 117.4(2) . . ?
P3 C42 H42 107.1 . . ?
C44 C42 P3 109.80(19) . . ?
C44 C42 H42 107.1 . . ?
C43 C42 P3 113.1(2) . . ?
C43 C42 H42 107.1 . . ?
C43 C42 C44 112.3(2) . . ?
C47 C46 H46 119.7 . . ?
C47 C46 C45 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C47 C48 C51 119.4(3) . . ?
C49 C48 C47 117.1(2) . . ?
C49 C48 C51 123.5(3) . . ?
C15 C14 C13 116.9(2) . . ?
C15 C14 C17 122.9(3) . . ?
C13 C14 C17 120.2(3) . . ?
C46 C47 C48 122.1(3) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C31 C30 H30 119.3 . . ?
C31 C30 C29 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C15 C16 H16 119.5 . . ?
C11 C16 C15 121.1(3) . . ?
C11 C16 H16 119.5 . . ?
C31 C26 N3 121.6(2) . . ?
C27 C26 N3 120.4(2) . . ?
C27 C26 C31 117.9(2) . . ?
C60 C65 H65 119.8 . . ?
C60 C65 C64 120.3(3) . . ?
C64 C65 H65 119.8 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
C65 C60 N6 121.5(2) . . ?
C65 C60 C61 118.2(2) . . ?
C61 C60 N6 120.2(2) . . ?
C65 C64 H64 119.0 . . ?
C63 C64 C65 122.0(3) . . ?
C63 C64 H64 119.0 . . ?
N4 C38 P4 114.71(18) . . ?
N4 C38 C37 109.4(2) . . ?
C37 C38 P4 135.8(2) . . ?
P3 C39 H39 108.2 . . ?
C40 C39 P3 109.12(19) . . ?
C40 C39 H39 108.2 . . ?
C40 C39 C41 111.1(2) . . ?
C41 C39 P3 112.0(2) . . ?
C41 C39 H39 108.2 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.6(3) . . ?
C50 C49 H49 119.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C35 C36 H36 127.0 . . ?
C35 C36 C37 106.0(2) . . ?
C37 C36 H36 127.0 . . ?
P4 C57 H57 108.2 . . ?
C58 C57 P4 111.82(19) . . ?
C58 C57 H57 108.2 . . ?
C59 C57 P4 109.3(2) . . ?
C59 C57 C58 111.1(2) . . ?
C59 C57 H57 108.2 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C49 C50 H50 119.6 . . ?
C45 C50 C49 120.9(3) . . ?
C45 C50 H50 119.6 . . ?
C46 C45 N5 120.1(2) . . ?
C50 C45 N5 122.1(2) . . ?
C50 C45 C46 117.8(2) . . ?
C48 C51 H51 107.1 . . ?
C53 C51 C48 111.1(2) . . ?
C53 C51 H51 107.1 . . ?
C52 C51 C48 113.8(2) . . ?
C52 C51 H51 107.1 . . ?
C52 C51 C53 110.3(3) . . ?
P1 C8 H8 107.1 . . ?
C10 C8 P1 110.4(2) . . ?
C10 C8 H8 107.1 . . ?
C10 C8 C9 112.0(3) . . ?
C9 C8 P1 112.8(2) . . ?
C9 C8 H8 107.1 . . ?
P2 C20 H20 106.8 . . ?
C21 C20 P2 109.71(18) . . ?
C21 C20 H20 106.8 . . ?
C21 C20 C22 112.6(2) . . ?
C22 C20 P2 113.73(19) . . ?
C22 C20 H20 106.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C30 C29 C32 119.4(2) . . ?
C28 C29 C30 117.7(2) . . ?
C28 C29 C32 122.8(2) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P4 C54 H54 106.8 . . ?
C55 C54 P4 109.46(19) . . ?
C55 C54 H54 106.8 . . ?
C56 C54 P4 114.19(19) . . ?
C56 C54 C55 112.4(2) . . ?
C56 C54 H54 106.8 . . ?
C63 C62 H62 119.4 . . ?
C63 C62 C61 121.2(3) . . ?
C61 C62 H62 119.4 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C38 C37 C36 106.5(2) . . ?
C38 C37 H37 126.7 . . ?
C36 C37 H37 126.7 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C64 C63 C62 117.6(3) . . ?
C64 C63 C66 120.5(3) . . ?
C62 C63 C66 121.8(3) . . ?
C29 C28 H28 119.4 . . ?
C29 C28 C27 121.3(3) . . ?
C27 C28 H28 119.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.7(3) . . ?
C62 C61 H61 119.7 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C14 C17 H17 107.3 . . ?
C19 C17 C14 111.1(2) . . ?
C19 C17 H17 107.3 . . ?
C18 C17 C14 113.8(3) . . ?
C18 C17 H17 107.3 . . ?
C18 C17 C19 109.9(3) . . ?
C29 C32 H32 107.8 . . ?
C29 C32 C33 113.1(2) . . ?
C34 C32 C29 111.1(2) . . ?
C34 C32 H32 107.8 . . ?
C34 C32 C33 109.1(3) . . ?
C33 C32 H32 107.8 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C63 C66 H66 107.2 . . ?
C67 C66 C63 110.6(3) . . ?
C67 C66 H66 107.2 . . ?
C68 C66 C63 112.7(3) . . ?
C68 C66 H66 107.2 . . ?
C68 C66 C67 111.6(4) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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
In2 N4 C35 P3 -1.0(3) . . . . ?
In2 N4 C35 C36 173.61(19) . . . . ?
In2 N4 C38 P4 3.5(3) . . . . ?
In2 N4 C38 C37 -173.82(18) . . . . ?
In2 N5 C45 C46 76.5(3) . . . . ?
In2 N5 C45 C50 -102.8(3) . . . . ?
In2 N6 C60 C65 -89.5(3) . . . . ?
In2 N6 C60 C61 87.8(3) . . . . ?
In1 N1 C1 P1 5.5(3) . . . . ?
In1 N1 C1 C2 -177.00(17) . . . . ?
In1 N1 C4 P2 -3.5(3) . . . . ?
In1 N1 C4 C3 176.67(17) . . . . ?
In1 N2 C11 C12 90.6(3) . . . . ?
In1 N2 C11 C16 -86.8(3) . . . . ?
In1 N3 C26 C31 -86.7(3) . . . . ?
In1 N3 C26 C27 90.3(3) . . . . ?
P2 N3 C26 C31 79.8(3) . . . . ?
P2 N3 C26 C27 -103.2(3) . . . . ?
P2 C4 C3 C2 -179.3(2) . . . . ?
P1 N2 C11 C12 -100.4(3) . . . . ?
P1 N2 C11 C16 82.2(3) . . . . ?
P1 C1 C2 C3 177.2(2) . . . . ?
P3 N5 C45 C46 -107.0(2) . . . . ?
P3 N5 C45 C50 73.7(3) . . . . ?
P3 C35 C36 C37 173.1(2) . . . . ?
P4 N6 C60 C65 79.5(3) . . . . ?
P4 N6 C60 C61 -103.2(3) . . . . ?
P4 C38 C37 C36 -176.1(2) . . . . ?
N4 C35 C36 C37 0.0(3) . . . . ?
N4 C38 C37 C36 0.4(3) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
N1 C4 C3 C2 0.4(3) . . . . ?
N5 P3 C35 N4 6.8(2) . . . . ?
N5 P3 C35 C36 -166.0(3) . . . . ?
N5 P3 C42 C44 53.5(2) . . . . ?
N5 P3 C42 C43 -72.7(2) . . . . ?
N5 P3 C39 C40 -56.2(2) . . . . ?
N5 P3 C39 C41 -179.6(2) . . . . ?
N2 P1 C1 N1 4.2(2) . . . . ?
N2 P1 C1 C2 -172.5(3) . . . . ?
N2 P1 C5 C7 -179.8(2) . . . . ?
N2 P1 C5 C6 -55.9(2) . . . . ?
N2 P1 C8 C10 51.9(2) . . . . ?
N2 P1 C8 C9 -74.2(2) . . . . ?
N2 C11 C16 C15 -179.6(2) . . . . ?
N3 P2 C4 N1 9.3(2) . . . . ?
N3 P2 C4 C3 -171.0(3) . . . . ?
N3 P2 C23 C24 179.14(17) . . . . ?
N3 P2 C23 C25 -57.6(2) . . . . ?
N3 P2 C20 C21 52.0(2) . . . . ?
N3 P2 C20 C22 -75.2(2) . . . . ?
N3 C26 C27 C28 -178.1(3) . . . . ?
N6 P4 C38 N4 5.1(2) . . . . ?
N6 P4 C38 C37 -178.5(3) . . . . ?
N6 P4 C57 C58 175.6(2) . . . . ?
N6 P4 C57 C59 -60.9(2) . . . . ?
N6 P4 C54 C55 52.9(2) . . . . ?
N6 P4 C54 C56 -74.1(2) . . . . ?
N6 C60 C61 C62 -179.9(3) . . . . ?
C1 P1 N2 In1 -11.19(16) . . . . ?
C1 P1 N2 C11 179.3(2) . . . . ?
C1 P1 C5 C7 -65.6(2) . . . . ?
C1 P1 C5 C6 58.2(2) . . . . ?
C1 P1 C8 C10 -61.8(2) . . . . ?
C1 P1 C8 C9 172.1(2) . . . . ?
C1 N1 C4 P2 179.60(18) . . . . ?
C1 N1 C4 C3 -0.2(3) . . . . ?
C35 P3 N5 In2 -9.57(16) . . . . ?
C35 P3 N5 C45 173.7(2) . . . . ?
C35 P3 C42 C44 -61.1(2) . . . . ?
C35 P3 C42 C43 172.6(2) . . . . ?
C35 P3 C39 C40 58.6(2) . . . . ?
C35 P3 C39 C41 -64.9(2) . . . . ?
C35 N4 C38 P4 176.94(18) . . . . ?
C35 N4 C38 C37 -0.4(3) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C4 P2 N3 In1 -11.21(16) . . . . ?
C4 P2 N3 C26 -178.3(2) . . . . ?
C4 P2 C23 C24 -65.9(2) . . . . ?
C4 P2 C23 C25 57.3(2) . . . . ?
C4 P2 C20 C21 -62.4(2) . . . . ?
C4 P2 C20 C22 170.5(2) . . . . ?
C4 N1 C1 P1 -177.67(18) . . . . ?
C4 N1 C1 C2 -0.1(3) . . . . ?
C4 C3 C2 C1 -0.5(3) . . . . ?
C31 C30 C29 C28 0.4(4) . . . . ?
C31 C30 C29 C32 -175.8(3) . . . . ?
C31 C26 C27 C28 -1.0(4) . . . . ?
C12 C11 C16 C15 2.9(4) . . . . ?
C23 P2 N3 In1 106.43(14) . . . . ?
C23 P2 N3 C26 -60.6(2) . . . . ?
C23 P2 C4 N1 -112.3(2) . . . . ?
C23 P2 C4 C3 67.4(3) . . . . ?
C23 P2 C20 C21 -177.86(18) . . . . ?
C23 P2 C20 C22 55.0(2) . . . . ?
C5 P1 N2 In1 106.34(15) . . . . ?
C5 P1 N2 C11 -63.1(2) . . . . ?
C5 P1 C1 N1 -116.7(2) . . . . ?
C5 P1 C1 C2 66.6(3) . . . . ?
C5 P1 C8 C10 -178.34(19) . . . . ?
C5 P1 C8 C9 55.6(2) . . . . ?
C15 C14 C13 C12 1.3(4) . . . . ?
C15 C14 C17 C19 110.9(3) . . . . ?
C15 C14 C17 C18 -13.8(4) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C42 P3 N5 In2 -125.68(14) . . . . ?
C42 P3 N5 C45 57.6(2) . . . . ?
C42 P3 C35 N4 130.0(2) . . . . ?
C42 P3 C35 C36 -42.8(3) . . . . ?
C42 P3 C39 C40 173.46(19) . . . . ?
C42 P3 C39 C41 50.0(2) . . . . ?
C48 C49 C50 C45 -1.6(4) . . . . ?
C14 C15 C16 C11 -1.0(4) . . . . ?
C47 C46 C45 N5 179.3(2) . . . . ?
C47 C46 C45 C50 -1.5(4) . . . . ?
C47 C48 C49 C50 0.0(4) . . . . ?
C47 C48 C51 C53 -69.4(3) . . . . ?
C47 C48 C51 C52 165.4(3) . . . . ?
C30 C31 C26 N3 178.2(3) . . . . ?
C30 C31 C26 C27 1.2(4) . . . . ?
C30 C29 C28 C27 -0.2(4) . . . . ?
C30 C29 C32 C34 95.6(3) . . . . ?
C30 C29 C32 C33 -141.3(3) . . . . ?
C16 C15 C14 C13 -1.2(4) . . . . ?
C16 C15 C14 C17 -179.0(2) . . . . ?
C26 C31 C30 C29 -0.9(4) . . . . ?
C65 C60 C61 C62 -2.5(4) . . . . ?
C65 C64 C63 C62 1.1(4) . . . . ?
C65 C64 C63 C66 -178.3(3) . . . . ?
C60 C65 C64 C63 -1.1(5) . . . . ?
C64 C65 C60 N6 179.1(3) . . . . ?
C64 C65 C60 C61 1.8(4) . . . . ?
C64 C63 C66 C67 103.6(4) . . . . ?
C64 C63 C66 C68 -130.7(5) . . . . ?
C38 P4 N6 In2 -10.83(16) . . . . ?
C38 P4 N6 C60 179.7(2) . . . . ?
C38 P4 C57 C58 -69.7(2) . . . . ?
C38 P4 C57 C59 53.8(2) . . . . ?
C38 P4 C54 C55 -61.8(2) . . . . ?
C38 P4 C54 C56 171.2(2) . . . . ?
C38 N4 C35 P3 -174.38(18) . . . . ?
C38 N4 C35 C36 0.2(3) . . . . ?
C39 P3 N5 In2 108.50(14) . . . . ?
C39 P3 N5 C45 -68.2(2) . . . . ?
C39 P3 C35 N4 -114.1(2) . . . . ?
C39 P3 C35 C36 73.1(3) . . . . ?
C39 P3 C42 C44 -177.93(19) . . . . ?
C39 P3 C42 C43 55.8(2) . . . . ?
C49 C48 C47 C46 0.8(4) . . . . ?
C49 C48 C51 C53 110.5(3) . . . . ?
C49 C48 C51 C52 -14.8(4) . . . . ?
C49 C50 C45 N5 -178.5(2) . . . . ?
C49 C50 C45 C46 2.3(4) . . . . ?
C57 P4 N6 In2 106.57(15) . . . . ?
C57 P4 N6 C60 -62.9(2) . . . . ?
C57 P4 C38 N4 -116.3(2) . . . . ?
C57 P4 C38 C37 60.1(3) . . . . ?
C57 P4 C54 C55 -177.83(18) . . . . ?
C57 P4 C54 C56 55.2(2) . . . . ?
C45 C46 C47 C48 -0.1(4) . . . . ?
C51 C48 C47 C46 -179.4(2) . . . . ?
C51 C48 C49 C50 -179.8(2) . . . . ?
C8 P1 N2 In1 -126.43(14) . . . . ?
C8 P1 N2 C11 64.1(2) . . . . ?
C8 P1 C1 N1 127.0(2) . . . . ?
C8 P1 C1 C2 -49.7(3) . . . . ?
C8 P1 C5 C7 48.9(2) . . . . ?
C8 P1 C5 C6 172.74(19) . . . . ?
C20 P2 N3 In1 -126.46(13) . . . . ?
C20 P2 N3 C26 66.5(2) . . . . ?
C20 P2 C4 N1 132.6(2) . . . . ?
C20 P2 C4 C3 -47.7(3) . . . . ?
C20 P2 C23 C24 47.5(2) . . . . ?
C20 P2 C23 C25 170.74(17) . . . . ?
C13 C12 C11 N2 179.8(2) . . . . ?
C13 C12 C11 C16 -2.8(4) . . . . ?
C13 C14 C17 C19 -66.9(3) . . . . ?
C13 C14 C17 C18 168.4(3) . . . . ?
C29 C28 C27 C26 0.5(5) . . . . ?
C54 P4 N6 In2 -127.11(13) . . . . ?
C54 P4 N6 C60 63.4(2) . . . . ?
C54 P4 C38 N4 127.9(2) . . . . ?
C54 P4 C38 C37 -55.7(3) . . . . ?
C54 P4 C57 C58 45.2(2) . . . . ?
C54 P4 C57 C59 168.66(18) . . . . ?
C62 C63 C66 C67 -75.7(4) . . . . ?
C62 C63 C66 C68 49.9(5) . . . . ?
C63 C62 C61 C60 2.6(5) . . . . ?
C28 C29 C32 C34 -80.4(3) . . . . ?
C28 C29 C32 C33 42.7(4) . . . . ?
C61 C62 C63 C64 -1.9(5) . . . . ?
C61 C62 C63 C66 177.5(3) . . . . ?
C17 C14 C13 C12 179.2(2) . . . . ?
C32 C29 C28 C27 175.9(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on a MiTeGen spoon at 100 K'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.475
_oxdiff_exptl_absorpt_empirical_full_min 0.527
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5559 40122 15048 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4441 40196 15048 nmt -0.9906 0.0162 0.0172 -0.0313 -0.9994 0.0099 1.0195
-0.0021 0.9917

_twin_special_details            
;
Component 2 rotated by -178.5660° 
around [0.01 0.01 1.00] (reciprocal) or [0.46 0.00 0.89] (direct)
;
####################################################################### 
# 
# 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_ph16044copy1
_database_code_depnum_ccdc_archive 'CCDC 2067660'
loop_
_audit_author_name
_audit_author_address
'Christopher Forfar'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        LMes
_chemical_formula_moiety         'C34 H53 N3 P2, C6 H6'
_chemical_formula_sum            'C40 H59 N3 P2'
_chemical_formula_weight         643.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H53N3P2
_chemical_oxdiff_usercomment     'Long clear prism crystal '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6933(2)
_cell_length_b                   22.3999(3)
_cell_length_c                   14.5398(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.5960(10)
_cell_angle_gamma                90
_cell_volume                     3774.97(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11428
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      79.2690
_cell_measurement_theta_min      3.6260
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.518
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.72a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0639
0 1 0 0.0404
0 1 -2 0.0923
0 0 -1 0.1056
-1 2 0 0.0418
1 -2 0 0.0535
0 0 1 0.4861
-1 -1 -2 0.0853
-4 -12 0 0.0544
4 12 0 0.0346
7 7 0 0.0407
-7 -7 0 0.0350
-7 2 0 0.0339
7 -2 0 0.0397
-3 -4 9 0.4505

_exptl_crystal_preparation       'Crystal prepared with paratone oil'
_exptl_crystal_recrystallization_method 
'Crystallised by evaporation of a concentrated solution of benzene'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -1.0000 -0.0000 -0.0478 -0.0176 -0.0462
0.0000 1.0000 0.0000 0.0478 0.0176 0.0462
0.0000 1.0002 -2.0000 -0.0996 0.0121 0.2011
0.0000 0.0001 -1.0000 -0.0737 -0.0028 0.0775
-1.0000 2.0002 0.0000 0.1105 -0.0923 0.1265
1.0000 -2.0002 -0.0000 -0.1105 0.0923 -0.1265
-0.0000 -0.0001 1.0000 0.0737 0.0028 -0.0775
-1.0000 -0.9997 -2.0000 -0.1802 -0.1508 0.1429
-3.9399 -12.3778 -0.2873 -0.5539 -0.7221 -0.4144
3.8715 12.4848 0.1285 0.5484 0.7148 0.4340
6.6172 6.9811 -0.0432 0.2319 0.9676 0.0995
-6.6838 -6.6292 -0.2077 -0.2326 -0.9706 -0.0616
-7.4010 1.8930 -0.4170 0.1699 -0.9124 0.3724
7.4175 -1.7944 0.3472 -0.1706 0.9160 -0.3630
-2.8497 -3.5292 8.8405 0.5252 -0.4015 -0.7504

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24117
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.733
_diffrn_reflns_theta_min         3.647
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  28.00   0.50    1.53    --  -38.50  38.00-120.00  140
  2  ω   -108.00 -33.00   0.50    1.53    --  -38.50 -19.00 -60.00  150
  3  ω    -50.00  25.00   0.50    1.53    --  -38.50  57.00  60.00  150
  4  ω   -105.00 -35.00   0.50    1.53    --  -38.50 -38.00 -90.00  140
  5  ω    105.00 175.00   0.50    6.13    --  111.00  50.00 -60.00  140
  6  ω     48.00 126.00   0.50    6.13    --  111.00 -63.00  90.00  156
  7  ω     45.00 115.00   0.50    6.13    --  111.00 -38.00 -60.00  140
  8  ω    107.00 177.00   0.50    6.13    --  111.00  38.00   0.00  140
  9  ω     47.00 117.00   0.50    6.13    --  111.00 -50.00 150.00  140
 10  ω    107.00 177.00   0.50    6.13    --  111.00  38.00 -90.00  140
 11  ω     45.00 115.00   0.50    6.13    --  111.00 -38.00 150.00  140
 12  ω     52.00 116.00   0.50    6.13    --  111.00 -50.00 -90.00  128
 13  ω     49.00 122.00   0.50    6.13    --  111.00 -77.00 -90.00  146
 14  ω    115.00 170.00   0.50    6.13    --  111.00  25.00-120.00  110
 15  ω    105.00 169.00   0.50    6.13    --  111.00  50.00 -30.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0148869000
_diffrn_orient_matrix_UB_12      0.0477816000
_diffrn_orient_matrix_UB_13      0.0736794000
_diffrn_orient_matrix_UB_21      0.1276343000
_diffrn_orient_matrix_UB_22      0.0176446000
_diffrn_orient_matrix_UB_23      0.0027727000
_diffrn_orient_matrix_UB_31      -0.0341532000
_diffrn_orient_matrix_UB_32      0.0461521000
_diffrn_orient_matrix_UB_33      -0.0774616000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6643
_reflns_number_total             8034
_reflns_odcompleteness_completeness 98.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+1.3642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1368
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00M(H00M), C00N(H00N), C00R(H00S)
2.b Aromatic/amide H refined with riding coordinates:
 N003(H003), C00B(H00B), C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J),
 C00L(H00L), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019)
2.c Idealised Me refined as rotating group:
 C00O(H00A,H00C,H00D), C00P(H00H,H00K,H00O), C00Q(H00P,H00Q,H00R), C00T(H00T,
 H00U,H00V), C00U(H00W,H00X,H00Y), C00V(H00Z,H,HA), C00W(H00,HB,HC), C00X(H1,HD,
 HE), C00Y(H2,HF,HG), C00Z(H3,HH,HI), C010(H01A,H01B,H01C), C011(H01D,H01E,
 H01F), C012(H01G,H01H,H01I), C013(H01J,H01K,H01L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P001 P 0.26271(4) 0.17844(2) 0.50194(3) 0.01812(11) Uani 1 1 d . . . . .
P002 P 0.58711(4) 0.34064(2) 0.43592(3) 0.01738(11) Uani 1 1 d . . . . .
N003 N 0.43112(12) 0.25539(6) 0.46980(9) 0.0190(3) Uani 1 1 d . . . . .
H003 H 0.392358 0.262228 0.414720 0.023 Uiso 1 1 calc R U . . .
N004 N 0.22837(13) 0.18970(6) 0.39575(10) 0.0214(3) Uani 1 1 d . . . . .
N005 N 0.49378(13) 0.35416(7) 0.35162(10) 0.0215(3) Uani 1 1 d . . . . .
C006 C 0.44516(15) 0.40664(8) 0.31168(11) 0.0194(3) Uani 1 1 d . . . . .
C007 C 0.33162(15) 0.42275(8) 0.32573(11) 0.0212(3) Uani 1 1 d . . . . .
C008 C 0.18674(16) 0.15347(7) 0.32095(11) 0.0192(3) Uani 1 1 d . . . . .
C009 C 0.39897(15) 0.21535(7) 0.53260(11) 0.0197(3) Uani 1 1 d . . . . .
C00A C 0.06754(16) 0.14311(8) 0.29780(12) 0.0214(3) Uani 1 1 d . . . . .
C00B C 0.02716(16) 0.10978(8) 0.21955(12) 0.0233(3) Uani 1 1 d . . . . .
H00B H -0.053523 0.103576 0.204557 0.028 Uiso 1 1 calc R U . . .
C00C C 0.26299(15) 0.13036(8) 0.26168(11) 0.0210(3) Uani 1 1 d . . . . .
C00D C 0.53149(15) 0.28328(8) 0.50417(11) 0.0204(3) Uani 1 1 d . . . . .
C00E C 0.48169(16) 0.21755(8) 0.61002(12) 0.0246(4) Uani 1 1 d . . . . .
H00E H 0.482368 0.194590 0.665023 0.030 Uiso 1 1 calc R U . . .
C00F C 0.62912(15) 0.40018(8) 0.51967(12) 0.0219(3) Uani 1 1 d . . . . .
H00F H 0.679418 0.382231 0.573578 0.026 Uiso 1 1 calc R U . . .
C00G C 0.28081(16) 0.47375(8) 0.28337(12) 0.0241(4) Uani 1 1 d . . . . .
H00G H 0.204445 0.483872 0.293146 0.029 Uiso 1 1 calc R U . . .
C00H C 0.10160(17) 0.08525(8) 0.16254(12) 0.0239(4) Uani 1 1 d . . . . .
C00I C 0.21933(17) 0.09587(8) 0.18563(12) 0.0227(3) Uani 1 1 d . . . . .
H00I H 0.271528 0.078951 0.148074 0.027 Uiso 1 1 calc R U . . .
C00J C 0.44853(17) 0.49338(8) 0.21172(12) 0.0249(4) Uani 1 1 d . . . . .
H00J H 0.488831 0.517540 0.172985 0.030 Uiso 1 1 calc R U . . .
C00K C 0.50223(16) 0.44210(8) 0.25102(11) 0.0220(3) Uani 1 1 d . . . . .
C00L C 0.56473(16) 0.26015(9) 0.59216(12) 0.0251(4) Uani 1 1 d . . . . .
H00L H 0.631580 0.271084 0.633112 0.030 Uiso 1 1 calc R U . . .
C00M C 0.16577(16) 0.21464(8) 0.57394(12) 0.0226(3) Uani 1 1 d . . . . .
H00M H 0.088581 0.195045 0.559948 0.027 Uiso 1 1 calc R U . . .
C00N C 0.28071(16) 0.10154(8) 0.54396(12) 0.0227(3) Uani 1 1 d . . . . .
H00N H 0.315342 0.103042 0.610595 0.027 Uiso 1 1 calc R U . . .
C00O C 0.26615(16) 0.38492(9) 0.38663(12) 0.0244(4) Uani 1 1 d . . . . .
H00A H 0.257233 0.344478 0.360988 0.037 Uiso 1 1 calc R U . . .
H00C H 0.189854 0.402452 0.389216 0.037 Uiso 1 1 calc R U . . .
H00D H 0.308757 0.383223 0.449318 0.037 Uiso 1 1 calc R U . . .
C00P C 0.52114(16) 0.42535(8) 0.55540(12) 0.0250(4) Uani 1 1 d . . . . .
H00H H 0.470582 0.443503 0.503810 0.037 Uiso 1 1 calc R U . . .
H00K H 0.543986 0.455631 0.602944 0.037 Uiso 1 1 calc R U . . .
H00O H 0.479910 0.392989 0.582279 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.36375(19) 0.06678(8) 0.49049(13) 0.0284(4) Uani 1 1 d . . . . .
H00P H 0.330605 0.063521 0.425160 0.043 Uiso 1 1 calc R U . . .
H00Q H 0.375989 0.026739 0.517130 0.043 Uiso 1 1 calc R U . . .
H00R H 0.437705 0.087875 0.495005 0.043 Uiso 1 1 calc R U . . .
C00R C 0.72020(15) 0.30925(8) 0.40217(12) 0.0232(4) Uani 1 1 d . . . . .
H00S H 0.751592 0.338799 0.360433 0.028 Uiso 1 1 calc R U . . .
C00S C 0.33850(17) 0.51049(8) 0.22700(12) 0.0261(4) Uani 1 1 d . . . . .
C00T C 0.20479(18) 0.20786(9) 0.67876(12) 0.0291(4) Uani 1 1 d . . . . .
H00T H 0.203536 0.165564 0.695808 0.044 Uiso 1 1 calc R U . . .
H00U H 0.152379 0.230232 0.713301 0.044 Uiso 1 1 calc R U . . .
H00V H 0.283315 0.223482 0.693882 0.044 Uiso 1 1 calc R U . . .
C00U C 0.61932(17) 0.42529(9) 0.22727(13) 0.0278(4) Uani 1 1 d . . . . .
H00W H 0.632662 0.445405 0.169778 0.042 Uiso 1 1 calc R U . . .
H00X H 0.623001 0.381966 0.218785 0.042 Uiso 1 1 calc R U . . .
H00Y H 0.678614 0.437557 0.277748 0.042 Uiso 1 1 calc R U . . .
C00V C 0.38953(16) 0.14580(9) 0.27829(12) 0.0256(4) Uani 1 1 d . . . . .
H00Z H 0.400204 0.187520 0.260987 0.038 Uiso 1 1 calc R U . . .
H H 0.432033 0.119736 0.240588 0.038 Uiso 1 1 calc R U . . .
HA H 0.418600 0.140189 0.344074 0.038 Uiso 1 1 calc R U . . .
C00W C 0.81432(16) 0.29748(9) 0.48402(13) 0.0289(4) Uani 1 1 d . . . . .
H00 H 0.838848 0.335407 0.513936 0.043 Uiso 1 1 calc R U . . .
HB H 0.880485 0.278181 0.461440 0.043 Uiso 1 1 calc R U . . .
HC H 0.783775 0.271316 0.528999 0.043 Uiso 1 1 calc R U . . .
C00X C 0.15086(18) 0.28023(8) 0.54602(13) 0.0284(4) Uani 1 1 d . . . . .
H1 H 0.224214 0.301286 0.562245 0.043 Uiso 1 1 calc R U . . .
HD H 0.091765 0.298435 0.578939 0.043 Uiso 1 1 calc R U . . .
HE H 0.127041 0.283029 0.478957 0.043 Uiso 1 1 calc R U . . .
C00Y C 0.69862(17) 0.44934(8) 0.47846(14) 0.0277(4) Uani 1 1 d . . . . .
H2 H 0.767685 0.431868 0.457747 0.041 Uiso 1 1 calc R U . . .
HF H 0.721548 0.479721 0.525827 0.041 Uiso 1 1 calc R U . . .
HG H 0.650959 0.467796 0.425530 0.041 Uiso 1 1 calc R U . . .
C00Z C 0.16381(18) 0.07032(9) 0.53905(14) 0.0299(4) Uani 1 1 d . . . . .
H3 H 0.114117 0.092554 0.576192 0.045 Uiso 1 1 calc R U . . .
HH H 0.174928 0.029641 0.563411 0.045 Uiso 1 1 calc R U . . .
HI H 0.127435 0.068740 0.474382 0.045 Uiso 1 1 calc R U . . .
C010 C 0.68946(19) 0.25245(10) 0.34541(14) 0.0336(4) Uani 1 1 d . . . . .
H01A H 0.668501 0.220727 0.386495 0.050 Uiso 1 1 calc R U . . .
H01B H 0.756085 0.239733 0.315916 0.050 Uiso 1 1 calc R U . . .
H01C H 0.624133 0.260574 0.297547 0.050 Uiso 1 1 calc R U . . .
C011 C -0.01644(17) 0.16991(9) 0.35645(14) 0.0288(4) Uani 1 1 d . . . . .
H01D H -0.010039 0.149134 0.416226 0.043 Uiso 1 1 calc R U . . .
H01E H -0.095159 0.165698 0.324358 0.043 Uiso 1 1 calc R U . . .
H01F H 0.001296 0.212328 0.366886 0.043 Uiso 1 1 calc R U . . .
C012 C 0.2847(2) 0.56759(9) 0.18597(15) 0.0358(5) Uani 1 1 d . . . . .
H01G H 0.200722 0.562789 0.173733 0.054 Uiso 1 1 calc R U . . .
H01H H 0.314964 0.576498 0.127786 0.054 Uiso 1 1 calc R U . . .
H01I H 0.303415 0.600480 0.229829 0.054 Uiso 1 1 calc R U . . .
C013 C 0.0552(2) 0.05156(10) 0.07589(13) 0.0335(4) Uani 1 1 d . . . . .
H01J H 0.057352 0.077321 0.021659 0.050 Uiso 1 1 calc R U . . .
H01K H -0.024516 0.039385 0.079586 0.050 Uiso 1 1 calc R U . . .
H01L H 0.102746 0.016064 0.070060 0.050 Uiso 1 1 calc R U . . .
C014 C 0.8573(2) 0.42099(11) 0.10167(17) 0.0400(5) Uani 1 1 d . . . . .
H014 H 0.826531 0.443022 0.048239 0.048 Uiso 1 1 calc R U . . .
C015 C 0.9502(2) 0.41849(13) 0.25807(18) 0.0472(6) Uani 1 1 d . . . . .
H015 H 0.983253 0.438769 0.312566 0.057 Uiso 1 1 calc R U . . .
C016 C 0.8542(2) 0.35935(11) 0.09974(16) 0.0394(5) Uani 1 1 d . . . . .
H016 H 0.820824 0.339159 0.045255 0.047 Uiso 1 1 calc R U . . .
C017 C 0.9478(2) 0.35684(13) 0.25652(17) 0.0450(6) Uani 1 1 d . . . . .
H017 H 0.979200 0.334898 0.309859 0.054 Uiso 1 1 calc R U . . .
C018 C 0.9048(2) 0.45087(11) 0.18085(19) 0.0438(5) Uani 1 1 d . . . . .
H018 H 0.906325 0.493266 0.182148 0.053 Uiso 1 1 calc R U . . .
C019 C 0.8997(2) 0.32693(11) 0.17727(17) 0.0400(5) Uani 1 1 d . . . . .
H019 H 0.897892 0.284535 0.176093 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 N004 1.5636(14) . ?
P001 C009 1.7981(18) . ?
P001 C00M 1.8309(18) . ?
P001 C00N 1.8306(17) . ?
P002 N005 1.5592(15) . ?
P002 C00D 1.7969(18) . ?
P002 C00F 1.8288(17) . ?
P002 C00R 1.8328(18) . ?
N003 H003 0.8800 . ?
N003 C009 1.367(2) . ?
N003 C00D 1.365(2) . ?
N004 C008 1.392(2) . ?
N005 C006 1.398(2) . ?
C006 C007 1.416(2) . ?
C006 C00K 1.418(2) . ?
C007 C00G 1.393(3) . ?
C007 C00O 1.506(2) . ?
C008 C00A 1.409(3) . ?
C008 C00C 1.417(2) . ?
C009 C00E 1.385(2) . ?
C00A C00B 1.390(2) . ?
C00A C011 1.508(3) . ?
C00B H00B 0.9500 . ?
C00B C00H 1.392(3) . ?
C00C C00I 1.390(2) . ?
C00C C00V 1.508(3) . ?
C00D C00L 1.387(2) . ?
C00E H00E 0.9500 . ?
C00E C00L 1.410(3) . ?
C00F H00F 1.0000 . ?
C00F C00P 1.535(2) . ?
C00F C00Y 1.537(2) . ?
C00G H00G 0.9500 . ?
C00G C00S 1.396(3) . ?
C00H C00I 1.394(3) . ?
C00H C013 1.507(2) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C00K 1.395(3) . ?
C00J C00S 1.388(3) . ?
C00K C00U 1.504(3) . ?
C00L H00L 0.9500 . ?
C00M H00M 1.0000 . ?
C00M C00T 1.539(2) . ?
C00M C00X 1.528(3) . ?
C00N H00N 1.0000 . ?
C00N C00Q 1.534(3) . ?
C00N C00Z 1.529(3) . ?
C00O H00A 0.9800 . ?
C00O H00C 0.9800 . ?
C00O H00D 0.9800 . ?
C00P H00H 0.9800 . ?
C00P H00K 0.9800 . ?
C00P H00O 0.9800 . ?
C00Q H00P 0.9800 . ?
C00Q H00Q 0.9800 . ?
C00Q H00R 0.9800 . ?
C00R H00S 1.0000 . ?
C00R C00W 1.533(2) . ?
C00R C010 1.533(3) . ?
C00S C012 1.513(3) . ?
C00T H00T 0.9800 . ?
C00T H00U 0.9800 . ?
C00T H00V 0.9800 . ?
C00U H00W 0.9800 . ?
C00U H00X 0.9800 . ?
C00U H00Y 0.9800 . ?
C00V H00Z 0.9800 . ?
C00V H 0.9800 . ?
C00V HA 0.9800 . ?
C00W H00 0.9800 . ?
C00W HB 0.9800 . ?
C00W HC 0.9800 . ?
C00X H1 0.9800 . ?
C00X HD 0.9800 . ?
C00X HE 0.9800 . ?
C00Y H2 0.9800 . ?
C00Y HF 0.9800 . ?
C00Y HG 0.9800 . ?
C00Z H3 0.9800 . ?
C00Z HH 0.9800 . ?
C00Z HI 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C012 H01I 0.9800 . ?
C013 H01J 0.9800 . ?
C013 H01K 0.9800 . ?
C013 H01L 0.9800 . ?
C014 H014 0.9500 . ?
C014 C016 1.381(3) . ?
C014 C018 1.383(3) . ?
C015 H015 0.9500 . ?
C015 C017 1.381(4) . ?
C015 C018 1.382(4) . ?
C016 H016 0.9500 . ?
C016 C019 1.387(4) . ?
C017 H017 0.9500 . ?
C017 C019 1.386(4) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N004 P001 C009 105.91(8) . . ?
N004 P001 C00M 113.31(8) . . ?
N004 P001 C00N 118.98(8) . . ?
C009 P001 C00M 104.47(8) . . ?
C009 P001 C00N 106.91(8) . . ?
C00N P001 C00M 106.16(8) . . ?
N005 P002 C00D 107.83(8) . . ?
N005 P002 C00F 118.70(8) . . ?
N005 P002 C00R 113.26(8) . . ?
C00D P002 C00F 103.81(8) . . ?
C00D P002 C00R 104.82(8) . . ?
C00F P002 C00R 107.16(8) . . ?
C009 N003 H003 124.6 . . ?
C00D N003 H003 124.6 . . ?
C00D N003 C009 110.78(14) . . ?
C008 N004 P001 134.03(12) . . ?
C006 N005 P002 133.92(13) . . ?
N005 C006 C007 119.44(15) . . ?
N005 C006 C00K 122.04(16) . . ?
C007 C006 C00K 118.31(16) . . ?
C006 C007 C00O 120.04(16) . . ?
C00G C007 C006 119.88(16) . . ?
C00G C007 C00O 120.08(16) . . ?
N004 C008 C00A 121.01(16) . . ?
N004 C008 C00C 120.31(16) . . ?
C00A C008 C00C 118.46(15) . . ?
N003 C009 P001 116.66(12) . . ?
N003 C009 C00E 107.18(15) . . ?
C00E C009 P001 135.96(13) . . ?
C008 C00A C011 119.79(16) . . ?
C00B C00A C008 120.14(16) . . ?
C00B C00A C011 120.03(17) . . ?
C00A C00B H00B 119.1 . . ?
C00A C00B C00H 121.86(17) . . ?
C00H C00B H00B 119.1 . . ?
C008 C00C C00V 120.12(16) . . ?
C00I C00C C008 119.50(17) . . ?
C00I C00C C00V 120.30(16) . . ?
N003 C00D P002 118.80(12) . . ?
N003 C00D C00L 106.81(15) . . ?
C00L C00D P002 134.31(14) . . ?
C009 C00E H00E 126.3 . . ?
C009 C00E C00L 107.37(15) . . ?
C00L C00E H00E 126.3 . . ?
P002 C00F H00F 107.9 . . ?
C00P C00F P002 109.43(12) . . ?
C00P C00F H00F 107.9 . . ?
C00P C00F C00Y 111.71(15) . . ?
C00Y C00F P002 111.87(12) . . ?
C00Y C00F H00F 107.9 . . ?
C007 C00G H00G 118.9 . . ?
C007 C00G C00S 122.13(17) . . ?
C00S C00G H00G 118.9 . . ?
C00B C00H C00I 117.70(16) . . ?
C00B C00H C013 120.76(18) . . ?
C00I C00H C013 121.44(17) . . ?
C00C C00I C00H 122.27(17) . . ?
C00C C00I H00I 118.9 . . ?
C00H C00I H00I 118.9 . . ?
C00K C00J H00J 118.7 . . ?
C00S C00J H00J 118.7 . . ?
C00S C00J C00K 122.58(17) . . ?
C006 C00K C00U 121.36(16) . . ?
C00J C00K C006 119.53(17) . . ?
C00J C00K C00U 119.10(16) . . ?
C00D C00L C00E 107.87(15) . . ?
C00D C00L H00L 126.1 . . ?
C00E C00L H00L 126.1 . . ?
P001 C00M H00M 107.4 . . ?
C00T C00M P001 113.42(13) . . ?
C00T C00M H00M 107.4 . . ?
C00X C00M P001 109.35(12) . . ?
C00X C00M H00M 107.4 . . ?
C00X C00M C00T 111.49(15) . . ?
P001 C00N H00N 107.8 . . ?
C00Q C00N P001 111.16(12) . . ?
C00Q C00N H00N 107.8 . . ?
C00Z C00N P001 110.62(13) . . ?
C00Z C00N H00N 107.8 . . ?
C00Z C00N C00Q 111.47(15) . . ?
C007 C00O H00A 109.5 . . ?
C007 C00O H00C 109.5 . . ?
C007 C00O H00D 109.5 . . ?
H00A C00O H00C 109.5 . . ?
H00A C00O H00D 109.5 . . ?
H00C C00O H00D 109.5 . . ?
C00F C00P H00H 109.5 . . ?
C00F C00P H00K 109.5 . . ?
C00F C00P H00O 109.5 . . ?
H00H C00P H00K 109.5 . . ?
H00H C00P H00O 109.5 . . ?
H00K C00P H00O 109.5 . . ?
C00N C00Q H00P 109.5 . . ?
C00N C00Q H00Q 109.5 . . ?
C00N C00Q H00R 109.5 . . ?
H00P C00Q H00Q 109.5 . . ?
H00P C00Q H00R 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
P002 C00R H00S 107.5 . . ?
C00W C00R P002 113.95(13) . . ?
C00W C00R H00S 107.5 . . ?
C010 C00R P002 108.39(13) . . ?
C010 C00R H00S 107.5 . . ?
C010 C00R C00W 111.60(16) . . ?
C00G C00S C012 121.43(19) . . ?
C00J C00S C00G 117.46(16) . . ?
C00J C00S C012 121.10(18) . . ?
C00M C00T H00T 109.5 . . ?
C00M C00T H00U 109.5 . . ?
C00M C00T H00V 109.5 . . ?
H00T C00T H00U 109.5 . . ?
H00T C00T H00V 109.5 . . ?
H00U C00T H00V 109.5 . . ?
C00K C00U H00W 109.5 . . ?
C00K C00U H00X 109.5 . . ?
C00K C00U H00Y 109.5 . . ?
H00W C00U H00X 109.5 . . ?
H00W C00U H00Y 109.5 . . ?
H00X C00U H00Y 109.5 . . ?
C00C C00V H00Z 109.5 . . ?
C00C C00V H 109.5 . . ?
C00C C00V HA 109.5 . . ?
H00Z C00V H 109.5 . . ?
H00Z C00V HA 109.5 . . ?
H C00V HA 109.5 . . ?
C00R C00W H00 109.5 . . ?
C00R C00W HB 109.5 . . ?
C00R C00W HC 109.5 . . ?
H00 C00W HB 109.5 . . ?
H00 C00W HC 109.5 . . ?
HB C00W HC 109.5 . . ?
C00M C00X H1 109.5 . . ?
C00M C00X HD 109.5 . . ?
C00M C00X HE 109.5 . . ?
H1 C00X HD 109.5 . . ?
H1 C00X HE 109.5 . . ?
HD C00X HE 109.5 . . ?
C00F C00Y H2 109.5 . . ?
C00F C00Y HF 109.5 . . ?
C00F C00Y HG 109.5 . . ?
H2 C00Y HF 109.5 . . ?
H2 C00Y HG 109.5 . . ?
HF C00Y HG 109.5 . . ?
C00N C00Z H3 109.5 . . ?
C00N C00Z HH 109.5 . . ?
C00N C00Z HI 109.5 . . ?
H3 C00Z HH 109.5 . . ?
H3 C00Z HI 109.5 . . ?
HH C00Z HI 109.5 . . ?
C00R C010 H01A 109.5 . . ?
C00R C010 H01B 109.5 . . ?
C00R C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00A C011 H01D 109.5 . . ?
C00A C011 H01E 109.5 . . ?
C00A C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00S C012 H01G 109.5 . . ?
C00S C012 H01H 109.5 . . ?
C00S C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C00H C013 H01J 109.5 . . ?
C00H C013 H01K 109.5 . . ?
C00H C013 H01L 109.5 . . ?
H01J C013 H01K 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
C016 C014 H014 119.8 . . ?
C016 C014 C018 120.5(2) . . ?
C018 C014 H014 119.8 . . ?
C017 C015 H015 119.8 . . ?
C017 C015 C018 120.4(2) . . ?
C018 C015 H015 119.8 . . ?
C014 C016 H016 120.0 . . ?
C014 C016 C019 120.0(2) . . ?
C019 C016 H016 120.0 . . ?
C015 C017 H017 119.9 . . ?
C015 C017 C019 120.1(2) . . ?
C019 C017 H017 119.9 . . ?
C014 C018 H018 120.3 . . ?
C015 C018 C014 119.4(2) . . ?
C015 C018 H018 120.3 . . ?
C016 C019 H019 120.2 . . ?
C017 C019 C016 119.5(2) . . ?
C017 C019 H019 120.2 . . ?

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
P001 N004 C008 C00A 87.0(2) . . . . ?
P001 N004 C008 C00C -98.4(2) . . . . ?
P001 C009 C00E C00L -174.37(16) . . . . ?
P002 N005 C006 C007 -105.44(19) . . . . ?
P002 N005 C006 C00K 79.8(2) . . . . ?
P002 C00D C00L C00E 176.39(15) . . . . ?
N003 C009 C00E C00L 0.1(2) . . . . ?
N003 C00D C00L C00E 0.0(2) . . . . ?
N004 P001 C009 N003 14.84(15) . . . . ?
N004 P001 C009 C00E -171.12(19) . . . . ?
N004 P001 C00M C00T -175.38(13) . . . . ?
N004 P001 C00M C00X -50.27(15) . . . . ?
N004 P001 C00N C00Q 52.51(16) . . . . ?
N004 P001 C00N C00Z -71.90(15) . . . . ?
N004 C008 C00A C00B 176.08(16) . . . . ?
N004 C008 C00A C011 -2.0(2) . . . . ?
N004 C008 C00C C00I -177.92(15) . . . . ?
N004 C008 C00C C00V -1.1(2) . . . . ?
N005 P002 C00D N003 8.55(16) . . . . ?
N005 P002 C00D C00L -167.54(19) . . . . ?
N005 P002 C00F C00P 53.96(15) . . . . ?
N005 P002 C00F C00Y -70.38(15) . . . . ?
N005 P002 C00R C00W 178.22(13) . . . . ?
N005 P002 C00R C010 -56.87(15) . . . . ?
N005 C006 C007 C00G -177.58(15) . . . . ?
N005 C006 C007 C00O 2.6(2) . . . . ?
N005 C006 C00K C00J 178.70(15) . . . . ?
N005 C006 C00K C00U -0.7(3) . . . . ?
C006 C007 C00G C00S -0.4(3) . . . . ?
C007 C006 C00K C00J 3.9(2) . . . . ?
C007 C006 C00K C00U -175.52(16) . . . . ?
C007 C00G C00S C00J 2.0(3) . . . . ?
C007 C00G C00S C012 -176.46(17) . . . . ?
C008 C00A C00B C00H 0.7(3) . . . . ?
C008 C00C C00I C00H 3.1(3) . . . . ?
C009 P001 N004 C008 133.74(18) . . . . ?
C009 P001 C00M C00T -60.57(15) . . . . ?
C009 P001 C00M C00X 64.54(14) . . . . ?
C009 P001 C00N C00Q -67.22(14) . . . . ?
C009 P001 C00N C00Z 168.37(12) . . . . ?
C009 N003 C00D P002 -177.01(12) . . . . ?
C009 N003 C00D C00L 0.1(2) . . . . ?
C009 C00E C00L C00D 0.0(2) . . . . ?
C00A C008 C00C C00I -3.2(2) . . . . ?
C00A C008 C00C C00V 173.61(15) . . . . ?
C00A C00B C00H C00I -0.9(3) . . . . ?
C00A C00B C00H C013 -177.35(17) . . . . ?
C00B C00H C00I C00C -1.0(3) . . . . ?
C00C C008 C00A C00B 1.4(2) . . . . ?
C00C C008 C00A C011 -176.66(16) . . . . ?
C00D P002 N005 C006 132.26(17) . . . . ?
C00D P002 C00F C00P -65.64(13) . . . . ?
C00D P002 C00F C00Y 170.01(13) . . . . ?
C00D P002 C00R C00W -64.50(15) . . . . ?
C00D P002 C00R C010 60.41(14) . . . . ?
C00D N003 C009 P001 175.60(12) . . . . ?
C00D N003 C009 C00E -0.1(2) . . . . ?
C00F P002 N005 C006 14.7(2) . . . . ?
C00F P002 C00D N003 135.32(14) . . . . ?
C00F P002 C00D C00L -40.8(2) . . . . ?
C00F P002 C00R C00W 45.39(16) . . . . ?
C00F P002 C00R C010 170.29(13) . . . . ?
C00K C006 C007 C00G -2.6(2) . . . . ?
C00K C006 C007 C00O 177.60(15) . . . . ?
C00K C00J C00S C00G -0.7(3) . . . . ?
C00K C00J C00S C012 177.79(17) . . . . ?
C00M P001 N004 C008 -112.32(18) . . . . ?
C00M P001 C009 N003 -105.07(14) . . . . ?
C00M P001 C009 C00E 69.0(2) . . . . ?
C00M P001 C00N C00Q -178.33(13) . . . . ?
C00M P001 C00N C00Z 57.26(14) . . . . ?
C00N P001 N004 C008 13.5(2) . . . . ?
C00N P001 C009 N003 142.66(13) . . . . ?
C00N P001 C009 C00E -43.3(2) . . . . ?
C00N P001 C00M C00T 52.23(15) . . . . ?
C00N P001 C00M C00X 177.34(13) . . . . ?
C00O C007 C00G C00S 179.43(16) . . . . ?
C00R P002 N005 C006 -112.23(18) . . . . ?
C00R P002 C00D N003 -112.39(14) . . . . ?
C00R P002 C00D C00L 71.5(2) . . . . ?
C00R P002 C00F C00P -176.22(12) . . . . ?
C00R P002 C00F C00Y 59.43(15) . . . . ?
C00S C00J C00K C006 -2.3(3) . . . . ?
C00S C00J C00K C00U 177.15(17) . . . . ?
C00V C00C C00I C00H -173.74(16) . . . . ?
C011 C00A C00B C00H 178.73(17) . . . . ?
C013 C00H C00I C00C 175.43(17) . . . . ?
C014 C016 C019 C017 0.2(4) . . . . ?
C015 C017 C019 C016 0.1(4) . . . . ?
C016 C014 C018 C015 0.5(4) . . . . ?
C017 C015 C018 C014 -0.2(4) . . . . ?
C018 C014 C016 C019 -0.5(4) . . . . ?
C018 C015 C017 C019 0.0(4) . . . . ?


_olex2_exptl_crystal_mounting_method 'Mounted on a MiTeGen spoon at 100 K'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.639
_oxdiff_exptl_absorpt_empirical_full_min 0.706
####################################################################### 
# 
# 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_ph17054_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2067658'
loop_
_audit_author_name
_audit_author_address
'Desmond T. Chisholm'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'LAlMe2 (Ar = Mes)'
_chemical_formula_moiety         'C36 H58 Al N3 P2'
_chemical_formula_sum            'C36 H58 Al N3 P2'
_chemical_formula_weight         621.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H58 Al N3 P2 '
_chemical_oxdiff_usercomment     'Clear block '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5179(4)
_cell_length_b                   14.3557(4)
_cell_length_c                   16.0481(4)
_cell_angle_alpha                66.419(2)
_cell_angle_beta                 82.147(3)
_cell_angle_gamma                77.448(3)
_cell_volume                     1752.81(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16735
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      79.0710
_cell_measurement_theta_min      3.5890
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.72a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
_exptl_crystal_preparation       'Crystal was prepared with Paratone'
_exptl_crystal_recrystallization_method 
'Crystals were grown from a concetrated solution of 1:3 Toluene:Pentane'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33604
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.719
_diffrn_reflns_theta_min         3.414
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -15.00   0.50    0.50    --  -38.50 -77.00  30.00  176
  2  ω    -44.00  31.00   0.50    0.50    --  -38.50  19.00 120.00  150
  3  ω   -103.00 -15.00   0.50    0.50    --  -38.50 -77.00 -60.00  176
  4  ω   -102.00 -27.00   0.50    0.50    --  -38.50 -57.00-180.00  150
  5  ω    -90.00  -2.00   0.50    0.50    --  -38.50 125.00-150.00  176
  6  ω    -42.00  28.00   0.50    0.50    --  -38.50  37.00-180.00  140
  7  ω     45.00 115.00   0.50    0.50    --   48.81  37.00-150.00  140
  8  ω    -14.00  61.00   0.50    0.50    --   48.81 -57.00  60.00  150
  9  ω     45.00 115.00   0.50    0.50    --   48.81  37.00  30.00  140
 10  ω     41.00 115.00   0.50    1.86    --  111.00 -25.00 -90.00  148
 11  ω     41.00 115.00   0.50    1.86    --  111.00 -25.00  90.00  148
 12  ω     44.00 114.00   0.50    1.86    --  111.00 -37.00-180.00  140
 13  ω     41.00 115.00   0.50    1.86    --  111.00 -25.00   0.00  148
 14  ω     41.00 116.00   0.50    1.86    --  111.00-111.00  30.00  150
 15  ω     41.00 116.00   0.50    1.86    --  111.00-111.00 -30.00  150
 16  ω     48.00 126.00   0.50    1.86    --  111.00 -63.00  90.00  156
 17  ω     41.00 143.00   0.50    1.86    --  111.00 -91.00  90.00  204
 18  ω     47.00 117.00   0.50    1.86    --  111.00 -50.00  60.00  140
 19  ω     41.00 115.00   0.50    1.86    --  111.00 -25.00-150.00  148
 20  ω     41.00 116.00   0.50    1.86    --  111.00-111.00-150.00  150
 21  ω     48.00 126.00   0.50    1.86    --  111.00 -63.00-120.00  156
 22  ω    101.00 178.00   0.50    1.86    --  111.00  12.00  30.00  154
 23  ω     41.00 116.00   0.50    1.86    --  111.00-111.00  90.00  150
 24  ω     48.00 126.00   0.50    1.86    --  111.00 -63.00 150.00  156
 25  ω     41.00 121.00   0.50    1.86    --  111.00 -12.00 150.00  160
 26  ω    101.00 178.00   0.50    1.86    --  111.00  12.00 -90.00  154
 27  ω     41.00 143.00   0.50    1.86    --  111.00 -91.00-120.00  204
 28  ω     41.00 143.00   0.50    1.86    --  111.00 -91.00 -90.00  204
 29  ω    107.00 178.00   0.50    1.86    --  111.00  25.00 150.00  142
 30  ω     44.00 114.00   0.50    1.86    --  111.00 -37.00 -60.00  140
 31  ω     41.00 115.00   0.50    1.86    --  111.00 -25.00 120.00  148
 32  ω     41.00 116.00   0.50    1.86    --  111.00-111.00 150.00  150
 33  ω     46.00 134.00   0.50    1.86    --  111.00 -77.00   0.00  176
 34  ω     41.00 116.00   0.50    1.86    --  111.00-111.00-120.00  150
 35  ω    107.00 178.00   0.50    1.86    --  111.00  25.00  60.00  142
 36  ω     48.00 126.00   0.50    1.86    --  111.00 -63.00 -60.00  156
 37  ω    105.00 175.00   0.50    1.86    --  111.00  50.00  60.00  140
 38  ω    101.00 178.00   0.50    1.86    --  111.00  12.00 150.00  154
 39  ω    -50.00  25.00   0.50    0.50    --  -38.50  57.00 -30.00  150
 40  ω   -103.00 -15.00   0.50    0.50    --  -38.50 -77.00 120.00  176
 41  ω     25.00 113.00   0.50    0.50    --   48.81  77.00-180.00  176
 42  ω     25.00 113.00   0.50    0.50    --   48.81  77.00 -60.00  176
 43  ω     25.00 113.00   0.50    0.50    --   48.81  77.00-120.00  176
 44  ω     25.00 113.00   0.50    0.50    --   48.81  77.00  90.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0141192000
_diffrn_orient_matrix_UB_12      -0.1050803000
_diffrn_orient_matrix_UB_13      0.0809398000
_diffrn_orient_matrix_UB_21      -0.0904706000
_diffrn_orient_matrix_UB_22      0.0538729000
_diffrn_orient_matrix_UB_23      0.0631417000
_diffrn_orient_matrix_UB_31      -0.1614149000
_diffrn_orient_matrix_UB_32      -0.0148693000
_diffrn_orient_matrix_UB_33      -0.0216108000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6205
_reflns_number_total             7267
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1162P)²+2.3985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2036
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C00B(H00B), C00I(H00I), C00L(H00L), C00V(H00)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00K(H00K), C00P(H00S), C00S(H00Z), C010(H010)
2.c Idealised Me refined as rotating group:
 C00G(H00A,H00E,H00F), C00J(H00G,H00H,H00J), C00N(H00M,H00N,H00O), C00O(H00P,
 H00Q,H00R), C00Q(H00T,H00U,H00V), C00R(H00W,H00X,H00Y), C00W(H1,H,HA), C00X(H2,
 HB,HC), C00Y(H3,HD,HE), C00Z(H4,HF,HG), C011(H01A,H01B,H01C), C012(H01D,H01E,
 H01F), C013(H01G,H01H,H01I), C014(H01J,H01K,H01L), C015(H01M,H01N,H01O),
 C016(H01P,H01Q,H01R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P001 P 0.59121(8) 0.20411(5) 0.60481(5) 0.02251(18) Uani 1 1 d . . . . .
P002 P 0.37860(8) 0.31546(5) 0.89216(5) 0.02304(18) Uani 1 1 d . . . . .
Al03 Al 0.27231(10) 0.25203(6) 0.70621(6) 0.0241(2) Uani 1 1 d . . . . .
N004 N 0.4735(3) 0.26318(18) 0.74236(15) 0.0237(5) Uani 1 1 d . . . . .
N005 N 0.3965(3) 0.22599(18) 0.60124(15) 0.0232(5) Uani 1 1 d . . . . .
N006 N 0.2181(3) 0.27924(18) 0.89028(16) 0.0261(5) Uani 1 1 d . . . . .
C007 C 0.3248(3) 0.2407(2) 0.51944(18) 0.0238(5) Uani 1 1 d . . . . .
C008 C 0.5206(3) 0.2820(2) 0.81207(18) 0.0248(5) Uani 1 1 d . . . . .
C009 C 0.6138(3) 0.2450(2) 0.69250(19) 0.0253(6) Uani 1 1 d . . . . .
C00A C 0.0987(3) 0.2566(2) 0.96228(19) 0.0261(6) Uani 1 1 d . . . . .
C00B C 0.6888(4) 0.2743(2) 0.49498(19) 0.0283(6) Uani 1 1 d . . . . .
H00B H 0.610268 0.338895 0.465102 0.034 Uiso 1 1 calc R U . . .
C00C C 0.2245(4) 0.3525(2) 0.37086(19) 0.0291(6) Uani 1 1 d . . . . .
H00C H 0.203313 0.419672 0.324474 0.035 Uiso 1 1 calc R U . . .
C00D C -0.0141(4) 0.1319(2) 1.0982(2) 0.0287(6) Uani 1 1 d . . . . .
H00D H -0.013137 0.062072 1.138536 0.034 Uiso 1 1 calc R U . . .
C00E C 0.0934(3) 0.1531(2) 1.02202(19) 0.0267(6) Uani 1 1 d . . . . .
C00F C 0.2893(3) 0.3406(2) 0.45062(19) 0.0259(6) Uani 1 1 d . . . . .
C00G C 0.2002(4) 0.0622(2) 1.0066(2) 0.0296(6) Uani 1 1 d . . . . .
H00A H 0.136250 0.028037 0.985005 0.044 Uiso 1 1 calc R U . . .
H00E H 0.247108 0.013152 1.063857 0.044 Uiso 1 1 calc R U . . .
H00F H 0.286652 0.086277 0.960853 0.044 Uiso 1 1 calc R U . . .
C00H C 0.2875(3) 0.1567(2) 0.50693(19) 0.0259(6) Uani 1 1 d . . . . .
C00I C 0.6855(3) 0.0672(2) 0.64159(19) 0.0264(6) Uani 1 1 d . . . . .
H00I H 0.659851 0.040248 0.597379 0.032 Uiso 1 1 calc R U . . .
C00J C 0.1750(3) 0.1287(2) 0.77720(19) 0.0273(6) Uani 1 1 d . . . . .
H00G H 0.258603 0.071198 0.809526 0.041 Uiso 1 1 calc R U . . .
H00H H 0.125154 0.109789 0.736001 0.041 Uiso 1 1 calc R U . . .
H00J H 0.092715 0.143675 0.821366 0.041 Uiso 1 1 calc R U . . .
C00K C 0.7469(4) 0.2503(2) 0.7301(2) 0.0300(6) Uani 1 1 d . . . . .
H00K H 0.856350 0.239720 0.708721 0.036 Uiso 1 1 calc R U . . .
C00L C 0.3674(4) 0.4565(2) 0.8557(2) 0.0302(6) Uani 1 1 d . . . . .
H00L H 0.282984 0.480159 0.896299 0.036 Uiso 1 1 calc R U . . .
C00M C -0.1229(4) 0.2094(2) 1.1173(2) 0.0302(6) Uani 1 1 d . . . . .
C00N C 0.3145(4) 0.4372(2) 0.4590(2) 0.0305(6) Uani 1 1 d . . . . .
H00M H 0.210102 0.481930 0.460104 0.046 Uiso 1 1 calc R U . . .
H00N H 0.382485 0.473909 0.406892 0.046 Uiso 1 1 calc R U . . .
H00O H 0.367340 0.418462 0.515495 0.046 Uiso 1 1 calc R U . . .
C00O C 0.7153(4) 0.2148(2) 0.4318(2) 0.0331(7) Uani 1 1 d . . . . .
H00P H 0.797599 0.152753 0.455702 0.050 Uiso 1 1 calc R U . . .
H00Q H 0.751137 0.258924 0.370749 0.050 Uiso 1 1 calc R U . . .
H00R H 0.614124 0.194699 0.428621 0.050 Uiso 1 1 calc R U . . .
C00P C 0.6874(4) 0.2746(2) 0.8060(2) 0.0296(6) Uani 1 1 d . . . . .
H00S H 0.749141 0.284181 0.846061 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.8698(4) 0.0488(2) 0.6439(2) 0.0320(6) Uani 1 1 d . . . . .
H00T H 0.916311 0.082709 0.582445 0.048 Uiso 1 1 calc R U . . .
H00U H 0.912179 -0.025535 0.666147 0.048 Uiso 1 1 calc R U . . .
H00V H 0.898247 0.077595 0.684692 0.048 Uiso 1 1 calc R U . . .
C00R C 0.8422(4) 0.3093(2) 0.5022(2) 0.0336(7) Uani 1 1 d . . . . .
H00W H 0.819362 0.347903 0.542132 0.050 Uiso 1 1 calc R U . . .
H00X H 0.879247 0.353666 0.441508 0.050 Uiso 1 1 calc R U . . .
H00Y H 0.926219 0.248626 0.527464 0.050 Uiso 1 1 calc R U . . .
C00S C 0.2211(3) 0.1727(2) 0.4265(2) 0.0273(6) Uani 1 1 d . . . . .
H00Z H 0.196174 0.115215 0.419005 0.033 Uiso 1 1 calc R U . . .
C00T C -0.0219(3) 0.3346(2) 0.9760(2) 0.0282(6) Uani 1 1 d . . . . .
C00U C 0.1901(4) 0.2700(2) 0.3568(2) 0.0306(6) Uani 1 1 d . . . . .
C00V C 0.4817(4) 0.2615(2) 0.9989(2) 0.0290(6) Uani 1 1 d . . . . .
H00 H 0.582113 0.291478 0.986363 0.035 Uiso 1 1 calc R U . . .
C00W C 0.1108(4) 0.3796(2) 0.6604(2) 0.0308(6) Uani 1 1 d . . . . .
H1 H 0.031598 0.383414 0.709843 0.046 Uiso 1 1 calc R U . . .
H H 0.056199 0.379090 0.610709 0.046 Uiso 1 1 calc R U . . .
HA H 0.164505 0.439685 0.637910 0.046 Uiso 1 1 calc R U . . .
C00X C 0.3775(4) 0.2951(3) 1.0714(2) 0.0364(7) Uani 1 1 d . . . . .
H2 H 0.354632 0.370736 1.049246 0.055 Uiso 1 1 calc R U . . .
HB H 0.435384 0.267094 1.127536 0.055 Uiso 1 1 calc R U . . .
HC H 0.276119 0.269046 1.083824 0.055 Uiso 1 1 calc R U . . .
C00Y C 0.3142(4) 0.0485(2) 0.5791(2) 0.0292(6) Uani 1 1 d . . . . .
H3 H 0.235753 0.010325 0.574153 0.044 Uiso 1 1 calc R U . . .
HD H 0.300674 0.051802 0.639495 0.044 Uiso 1 1 calc R U . . .
HE H 0.423499 0.013057 0.570293 0.044 Uiso 1 1 calc R U . . .
C00Z C -0.2301(4) 0.1850(3) 1.2034(2) 0.0356(7) Uani 1 1 d . . . . .
H4 H -0.164543 0.162947 1.255890 0.053 Uiso 1 1 calc R U . . .
HF H -0.285901 0.129316 1.209778 0.053 Uiso 1 1 calc R U . . .
HG H -0.309582 0.246676 1.200497 0.053 Uiso 1 1 calc R U . . .
C010 C -0.1284(4) 0.3103(2) 1.0532(2) 0.0300(6) Uani 1 1 d . . . . .
H010 H -0.206701 0.364120 1.062232 0.036 Uiso 1 1 calc R U . . .
C011 C -0.0404(4) 0.4449(2) 0.9089(2) 0.0340(7) Uani 1 1 d . . . . .
H01A H 0.029057 0.481208 0.924265 0.051 Uiso 1 1 calc R U . . .
H01B H -0.152919 0.478992 0.911354 0.051 Uiso 1 1 calc R U . . .
H01C H -0.009545 0.446295 0.847336 0.051 Uiso 1 1 calc R U . . .
C012 C 0.6133(4) 0.0060(2) 0.7354(2) 0.0325(6) Uani 1 1 d . . . . .
H01D H 0.649154 0.024322 0.781436 0.049 Uiso 1 1 calc R U . . .
H01E H 0.649082 -0.068114 0.749710 0.049 Uiso 1 1 calc R U . . .
H01F H 0.495516 0.022604 0.735091 0.049 Uiso 1 1 calc R U . . .
C013 C 0.5234(4) 0.4888(3) 0.8629(3) 0.0418(8) Uani 1 1 d . . . . .
H01G H 0.549977 0.460625 0.926908 0.063 Uiso 1 1 calc R U . . .
H01H H 0.508806 0.564334 0.838875 0.063 Uiso 1 1 calc R U . . .
H01I H 0.611155 0.462044 0.827651 0.063 Uiso 1 1 calc R U . . .
C014 C 0.1156(4) 0.2858(3) 0.2711(2) 0.0372(7) Uani 1 1 d . . . . .
H01J H 0.137817 0.220778 0.261638 0.056 Uiso 1 1 calc R U . . .
H01K H 0.161624 0.338734 0.219080 0.056 Uiso 1 1 calc R U . . .
H01L H -0.001129 0.308327 0.276911 0.056 Uiso 1 1 calc R U . . .
C015 C 0.5326(4) 0.1440(2) 1.0338(2) 0.0360(7) Uani 1 1 d . . . . .
H01M H 0.437664 0.111496 1.059294 0.054 Uiso 1 1 calc R U . . .
H01N H 0.609832 0.121209 1.081120 0.054 Uiso 1 1 calc R U . . .
H01O H 0.583035 0.123980 0.983319 0.054 Uiso 1 1 calc R U . . .
C016 C 0.3110(4) 0.5116(2) 0.7589(2) 0.0389(7) Uani 1 1 d . . . . .
H01P H 0.394971 0.494507 0.716437 0.058 Uiso 1 1 calc R U . . .
H01Q H 0.289350 0.586433 0.742970 0.058 Uiso 1 1 calc R U . . .
H01R H 0.212265 0.489289 0.755007 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 N005 1.624(2) . ?
P001 C009 1.773(3) . ?
P001 C00B 1.832(3) . ?
P001 C00I 1.836(3) . ?
P002 N006 1.573(2) . ?
P002 C008 1.778(3) . ?
P002 C00L 1.853(3) . ?
P002 C00V 1.833(3) . ?
Al03 N004 1.940(2) . ?
Al03 N005 1.986(2) . ?
Al03 C00J 1.972(3) . ?
Al03 C00W 1.972(3) . ?
N004 C008 1.378(4) . ?
N004 C009 1.381(3) . ?
N005 C007 1.443(3) . ?
N006 C00A 1.413(4) . ?
C007 C00F 1.415(4) . ?
C007 C00H 1.404(4) . ?
C008 C00P 1.394(4) . ?
C009 C00K 1.385(4) . ?
C00A C00E 1.416(4) . ?
C00A C00T 1.411(4) . ?
C00B H00B 1.0000 . ?
C00B C00O 1.534(4) . ?
C00B C00R 1.532(4) . ?
C00C H00C 0.9500 . ?
C00C C00F 1.396(4) . ?
C00C C00U 1.387(4) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.394(4) . ?
C00D C00M 1.392(4) . ?
C00E C00G 1.508(4) . ?
C00F C00N 1.508(4) . ?
C00G H00A 0.9800 . ?
C00G H00E 0.9800 . ?
C00G H00F 0.9800 . ?
C00H C00S 1.395(4) . ?
C00H C00Y 1.512(4) . ?
C00I H00I 1.0000 . ?
C00I C00Q 1.537(4) . ?
C00I C012 1.529(4) . ?
C00J H00G 0.9800 . ?
C00J H00H 0.9800 . ?
C00J H00J 0.9800 . ?
C00K H00K 0.9500 . ?
C00K C00P 1.399(4) . ?
C00L H00L 1.0000 . ?
C00L C013 1.532(4) . ?
C00L C016 1.526(5) . ?
C00M C00Z 1.507(4) . ?
C00M C010 1.396(4) . ?
C00N H00M 0.9800 . ?
C00N H00N 0.9800 . ?
C00N H00O 0.9800 . ?
C00O H00P 0.9800 . ?
C00O H00Q 0.9800 . ?
C00O H00R 0.9800 . ?
C00P H00S 0.9500 . ?
C00Q H00T 0.9800 . ?
C00Q H00U 0.9800 . ?
C00Q H00V 0.9800 . ?
C00R H00W 0.9800 . ?
C00R H00X 0.9800 . ?
C00R H00Y 0.9800 . ?
C00S H00Z 0.9500 . ?
C00S C00U 1.394(4) . ?
C00T C010 1.402(4) . ?
C00T C011 1.505(4) . ?
C00U C014 1.507(4) . ?
C00V H00 1.0000 . ?
C00V C00X 1.535(4) . ?
C00V C015 1.530(4) . ?
C00W H1 0.9800 . ?
C00W H 0.9800 . ?
C00W HA 0.9800 . ?
C00X H2 0.9800 . ?
C00X HB 0.9800 . ?
C00X HC 0.9800 . ?
C00Y H3 0.9800 . ?
C00Y HD 0.9800 . ?
C00Y HE 0.9800 . ?
C00Z H4 0.9800 . ?
C00Z HF 0.9800 . ?
C00Z HG 0.9800 . ?
C010 H010 0.9500 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H01J 0.9800 . ?
C014 H01K 0.9800 . ?
C014 H01L 0.9800 . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C015 H01O 0.9800 . ?
C016 H01P 0.9800 . ?
C016 H01Q 0.9800 . ?
C016 H01R 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
N005 P001 C009 101.42(13) . . ?
N005 P001 C00B 112.09(13) . . ?
N005 P001 C00I 114.60(13) . . ?
C009 P001 C00B 113.89(13) . . ?
C009 P001 C00I 106.88(13) . . ?
C00B P001 C00I 107.91(13) . . ?
N006 P002 C008 107.72(13) . . ?
N006 P002 C00L 116.24(14) . . ?
N006 P002 C00V 118.84(13) . . ?
C008 P002 C00L 104.07(14) . . ?
C008 P002 C00V 105.38(13) . . ?
C00V P002 C00L 103.18(14) . . ?
N004 Al03 N005 87.49(10) . . ?
N004 Al03 C00J 119.25(12) . . ?
N004 Al03 C00W 117.36(12) . . ?
C00J Al03 N005 106.26(12) . . ?
C00J Al03 C00W 112.95(13) . . ?
C00W Al03 N005 109.12(12) . . ?
C008 N004 Al03 136.02(19) . . ?
C008 N004 C009 105.3(2) . . ?
C009 N004 Al03 118.57(19) . . ?
P001 N005 Al03 115.70(13) . . ?
C007 N005 P001 119.95(18) . . ?
C007 N005 Al03 123.67(18) . . ?
C00A N006 P002 125.4(2) . . ?
C00F C007 N005 120.4(2) . . ?
C00H C007 N005 120.8(2) . . ?
C00H C007 C00F 118.8(3) . . ?
N004 C008 P002 121.8(2) . . ?
N004 C008 C00P 110.1(2) . . ?
C00P C008 P002 128.0(2) . . ?
N004 C009 P001 115.0(2) . . ?
N004 C009 C00K 111.3(3) . . ?
C00K C009 P001 133.1(2) . . ?
N006 C00A C00E 120.5(3) . . ?
C00T C00A N006 122.0(3) . . ?
C00T C00A C00E 117.5(3) . . ?
P001 C00B H00B 106.0 . . ?
C00O C00B P001 111.6(2) . . ?
C00O C00B H00B 106.0 . . ?
C00R C00B P001 114.3(2) . . ?
C00R C00B H00B 106.0 . . ?
C00R C00B C00O 112.2(2) . . ?
C00F C00C H00C 118.8 . . ?
C00U C00C H00C 118.8 . . ?
C00U C00C C00F 122.4(3) . . ?
C00E C00D H00D 118.8 . . ?
C00M C00D H00D 118.8 . . ?
C00M C00D C00E 122.3(3) . . ?
C00A C00E C00G 122.5(3) . . ?
C00D C00E C00A 120.2(3) . . ?
C00D C00E C00G 117.3(3) . . ?
C007 C00F C00N 123.5(3) . . ?
C00C C00F C007 119.4(3) . . ?
C00C C00F C00N 117.1(3) . . ?
C00E C00G H00A 109.5 . . ?
C00E C00G H00E 109.5 . . ?
C00E C00G H00F 109.5 . . ?
H00A C00G H00E 109.5 . . ?
H00A C00G H00F 109.5 . . ?
H00E C00G H00F 109.5 . . ?
C007 C00H C00Y 122.1(3) . . ?
C00S C00H C007 119.7(3) . . ?
C00S C00H C00Y 118.2(3) . . ?
P001 C00I H00I 107.9 . . ?
C00Q C00I P001 113.5(2) . . ?
C00Q C00I H00I 107.9 . . ?
C012 C00I P001 109.9(2) . . ?
C012 C00I H00I 107.9 . . ?
C012 C00I C00Q 109.7(2) . . ?
Al03 C00J H00G 109.5 . . ?
Al03 C00J H00H 109.5 . . ?
Al03 C00J H00J 109.5 . . ?
H00G C00J H00H 109.5 . . ?
H00G C00J H00J 109.5 . . ?
H00H C00J H00J 109.5 . . ?
C009 C00K H00K 127.0 . . ?
C009 C00K C00P 106.0(3) . . ?
C00P C00K H00K 127.0 . . ?
P002 C00L H00L 107.2 . . ?
C013 C00L P002 114.9(2) . . ?
C013 C00L H00L 107.2 . . ?
C016 C00L P002 109.5(2) . . ?
C016 C00L H00L 107.2 . . ?
C016 C00L C013 110.4(3) . . ?
C00D C00M C00Z 121.2(3) . . ?
C00D C00M C010 117.1(3) . . ?
C010 C00M C00Z 121.7(3) . . ?
C00F C00N H00M 109.5 . . ?
C00F C00N H00N 109.5 . . ?
C00F C00N H00O 109.5 . . ?
H00M C00N H00N 109.5 . . ?
H00M C00N H00O 109.5 . . ?
H00N C00N H00O 109.5 . . ?
C00B C00O H00P 109.5 . . ?
C00B C00O H00Q 109.5 . . ?
C00B C00O H00R 109.5 . . ?
H00P C00O H00Q 109.5 . . ?
H00P C00O H00R 109.5 . . ?
H00Q C00O H00R 109.5 . . ?
C008 C00P C00K 107.3(3) . . ?
C008 C00P H00S 126.4 . . ?
C00K C00P H00S 126.4 . . ?
C00I C00Q H00T 109.5 . . ?
C00I C00Q H00U 109.5 . . ?
C00I C00Q H00V 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
H00T C00Q H00V 109.5 . . ?
H00U C00Q H00V 109.5 . . ?
C00B C00R H00W 109.5 . . ?
C00B C00R H00X 109.5 . . ?
C00B C00R H00Y 109.5 . . ?
H00W C00R H00X 109.5 . . ?
H00W C00R H00Y 109.5 . . ?
H00X C00R H00Y 109.5 . . ?
C00H C00S H00Z 118.9 . . ?
C00U C00S C00H 122.2(3) . . ?
C00U C00S H00Z 118.9 . . ?
C00A C00T C011 121.5(3) . . ?
C010 C00T C00A 120.2(3) . . ?
C010 C00T C011 118.3(3) . . ?
C00C C00U C00S 117.4(3) . . ?
C00C C00U C014 121.1(3) . . ?
C00S C00U C014 121.4(3) . . ?
P002 C00V H00 107.3 . . ?
C00X C00V P002 110.5(2) . . ?
C00X C00V H00 107.3 . . ?
C015 C00V P002 112.9(2) . . ?
C015 C00V H00 107.3 . . ?
C015 C00V C00X 111.3(3) . . ?
Al03 C00W H1 109.5 . . ?
Al03 C00W H 109.5 . . ?
Al03 C00W HA 109.5 . . ?
H1 C00W H 109.5 . . ?
H1 C00W HA 109.5 . . ?
H C00W HA 109.5 . . ?
C00V C00X H2 109.5 . . ?
C00V C00X HB 109.5 . . ?
C00V C00X HC 109.5 . . ?
H2 C00X HB 109.5 . . ?
H2 C00X HC 109.5 . . ?
HB C00X HC 109.5 . . ?
C00H C00Y H3 109.5 . . ?
C00H C00Y HD 109.5 . . ?
C00H C00Y HE 109.5 . . ?
H3 C00Y HD 109.5 . . ?
H3 C00Y HE 109.5 . . ?
HD C00Y HE 109.5 . . ?
C00M C00Z H4 109.5 . . ?
C00M C00Z HF 109.5 . . ?
C00M C00Z HG 109.5 . . ?
H4 C00Z HF 109.5 . . ?
H4 C00Z HG 109.5 . . ?
HF C00Z HG 109.5 . . ?
C00M C010 C00T 122.1(3) . . ?
C00M C010 H010 119.0 . . ?
C00T C010 H010 119.0 . . ?
C00T C011 H01A 109.5 . . ?
C00T C011 H01B 109.5 . . ?
C00T C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00I C012 H01D 109.5 . . ?
C00I C012 H01E 109.5 . . ?
C00I C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00L C013 H01G 109.5 . . ?
C00L C013 H01H 109.5 . . ?
C00L C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00U C014 H01J 109.5 . . ?
C00U C014 H01K 109.5 . . ?
C00U C014 H01L 109.5 . . ?
H01J C014 H01K 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?
C00V C015 H01M 109.5 . . ?
C00V C015 H01N 109.5 . . ?
C00V C015 H01O 109.5 . . ?
H01M C015 H01N 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
C00L C016 H01P 109.5 . . ?
C00L C016 H01Q 109.5 . . ?
C00L C016 H01R 109.5 . . ?
H01P C016 H01Q 109.5 . . ?
H01P C016 H01R 109.5 . . ?
H01Q C016 H01R 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
P001 N005 C007 C00F -89.3(3) . . . . ?
P001 N005 C007 C00H 91.3(3) . . . . ?
P001 C009 C00K C00P -171.4(2) . . . . ?
P002 N006 C00A C00E -98.7(3) . . . . ?
P002 N006 C00A C00T 83.4(3) . . . . ?
P002 C008 C00P C00K -177.6(2) . . . . ?
Al03 N004 C008 P002 -5.9(4) . . . . ?
Al03 N004 C008 C00P 176.4(2) . . . . ?
Al03 N004 C009 P001 -4.3(3) . . . . ?
Al03 N004 C009 C00K -176.6(2) . . . . ?
Al03 N005 C007 C00F 80.9(3) . . . . ?
Al03 N005 C007 C00H -98.5(3) . . . . ?
N004 C008 C00P C00K 0.0(3) . . . . ?
N004 C009 C00K C00P -1.0(3) . . . . ?
N005 P001 C009 N004 11.5(2) . . . . ?
N005 P001 C009 C00K -178.3(3) . . . . ?
N005 P001 C00B C00O -84.6(2) . . . . ?
N005 P001 C00B C00R 146.7(2) . . . . ?
N005 P001 C00I C00Q 179.7(2) . . . . ?
N005 P001 C00I C012 -57.0(2) . . . . ?
N005 C007 C00F C00C 178.0(2) . . . . ?
N005 C007 C00F C00N -3.2(4) . . . . ?
N005 C007 C00H C00S -178.8(2) . . . . ?
N005 C007 C00H C00Y 2.4(4) . . . . ?
N006 P002 C008 N004 20.4(3) . . . . ?
N006 P002 C008 C00P -162.3(3) . . . . ?
N006 P002 C00L C013 177.0(2) . . . . ?
N006 P002 C00L C016 -58.1(3) . . . . ?
N006 P002 C00V C00X -65.2(3) . . . . ?
N006 P002 C00V C015 60.1(3) . . . . ?
N006 C00A C00E C00D 173.6(3) . . . . ?
N006 C00A C00E C00G -6.9(4) . . . . ?
N006 C00A C00T C010 -173.7(3) . . . . ?
N006 C00A C00T C011 6.5(4) . . . . ?
C007 C00H C00S C00U 0.2(4) . . . . ?
C008 P002 N006 C00A 155.9(2) . . . . ?
C008 P002 C00L C013 -64.7(3) . . . . ?
C008 P002 C00L C016 60.2(2) . . . . ?
C008 P002 C00V C00X 174.0(2) . . . . ?
C008 P002 C00V C015 -60.7(2) . . . . ?
C008 N004 C009 P001 173.31(19) . . . . ?
C008 N004 C009 C00K 1.0(3) . . . . ?
C009 P001 N005 Al03 -14.08(16) . . . . ?
C009 P001 N005 C007 156.8(2) . . . . ?
C009 P001 C00B C00O 161.0(2) . . . . ?
C009 P001 C00B C00R 32.3(3) . . . . ?
C009 P001 C00I C00Q -68.8(2) . . . . ?
C009 P001 C00I C012 54.5(2) . . . . ?
C009 N004 C008 P002 177.2(2) . . . . ?
C009 N004 C008 C00P -0.6(3) . . . . ?
C009 C00K C00P C008 0.5(3) . . . . ?
C00A C00T C010 C00M -1.9(4) . . . . ?
C00B P001 N005 Al03 -135.94(14) . . . . ?
C00B P001 N005 C007 34.9(2) . . . . ?
C00B P001 C009 N004 132.1(2) . . . . ?
C00B P001 C009 C00K -57.7(3) . . . . ?
C00B P001 C00I C00Q 54.1(2) . . . . ?
C00B P001 C00I C012 177.4(2) . . . . ?
C00D C00M C010 C00T -4.4(4) . . . . ?
C00E C00A C00T C010 8.3(4) . . . . ?
C00E C00A C00T C011 -171.5(3) . . . . ?
C00E C00D C00M C00Z -175.8(3) . . . . ?
C00E C00D C00M C010 4.3(4) . . . . ?
C00F C007 C00H C00S 1.8(4) . . . . ?
C00F C007 C00H C00Y -177.0(3) . . . . ?
C00F C00C C00U C00S 0.6(4) . . . . ?
C00F C00C C00U C014 178.2(3) . . . . ?
C00H C007 C00F C00C -2.6(4) . . . . ?
C00H C007 C00F C00N 176.2(3) . . . . ?
C00H C00S C00U C00C -1.4(4) . . . . ?
C00H C00S C00U C014 -178.9(3) . . . . ?
C00I P001 N005 Al03 100.64(16) . . . . ?
C00I P001 N005 C007 -88.5(2) . . . . ?
C00I P001 C009 N004 -108.8(2) . . . . ?
C00I P001 C009 C00K 61.4(3) . . . . ?
C00I P001 C00B C00O 42.5(3) . . . . ?
C00I P001 C00B C00R -86.2(2) . . . . ?
C00L P002 N006 C00A -87.9(3) . . . . ?
C00L P002 C008 N004 -103.6(2) . . . . ?
C00L P002 C008 C00P 73.7(3) . . . . ?
C00L P002 C00V C00X 65.1(2) . . . . ?
C00L P002 C00V C015 -169.6(2) . . . . ?
C00M C00D C00E C00A 2.2(4) . . . . ?
C00M C00D C00E C00G -177.4(3) . . . . ?
C00T C00A C00E C00D -8.4(4) . . . . ?
C00T C00A C00E C00G 171.1(3) . . . . ?
C00U C00C C00F C007 1.4(4) . . . . ?
C00U C00C C00F C00N -177.4(3) . . . . ?
C00V P002 N006 C00A 36.3(3) . . . . ?
C00V P002 C008 N004 148.2(2) . . . . ?
C00V P002 C008 C00P -34.5(3) . . . . ?
C00V P002 C00L C013 45.1(3) . . . . ?
C00V P002 C00L C016 170.0(2) . . . . ?
C00Y C00H C00S C00U 179.1(3) . . . . ?
C00Z C00M C010 C00T 175.7(3) . . . . ?
C011 C00T C010 C00M 177.9(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on a MiTeGen Loop at 100 K'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.253
_oxdiff_exptl_absorpt_empirical_full_min 0.790
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5082 29351 6414 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4918 30297 6414 nmt 0.9189 0.0436 0.1201 0.9557 -0.9772 0.0578 0.9471
0.0240 -0.9413

_twin_special_details            
;
Component 2 rotated by 179.8806° 
around [0.82 0.41 0.40] (reciprocal) or [1.00 0.02 0.06] (direct)
;
####################################################################### 
# 
# 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_ph17080
_database_code_depnum_ccdc_archive 'CCDC 2067398'
loop_
_audit_author_name
_audit_author_address
'Desmond T. Chisholm'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-03-23
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.03.16 svn.rd6aaa9fc for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'LInCl2 (Mes)'
_chemical_formula_moiety         'C34 H52 Cl2 In N3 P2'
_chemical_formula_sum            'C34 H52 Cl2 In N3 P2'
_chemical_formula_weight         750.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.28430(10)
_cell_length_b                   19.1068(3)
_cell_length_c                   20.8295(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.3340(10)
_cell_angle_gamma                90
_cell_volume                     3691.95(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.3780
_cell_measurement_theta_min      4.2450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1560
_exptl_crystal_preparation       'Prepared with paratone oil'
_exptl_crystal_recrystallization_method 
'Grown via slow evaporation of a solution of toluene:heptane (1:3)'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41210
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.800
_diffrn_reflns_theta_min         4.249
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200/300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  28.00   0.50    2.09    --  -38.50  37.00 -30.00  140
  2  ω   -103.00 -15.00   0.50    2.09    --  -38.50 -77.00-150.00  176
  3  ω    -50.00  25.00   0.50    2.09    --  -38.50  57.00  60.00  150
  4  ω    -42.00  28.00   0.50    2.09    --  -38.50  37.00   0.00  140
  5  ω     23.00 100.00   0.50    2.09    --   49.06-125.00 -90.00  154
  6  ω     41.00 143.00   0.50    8.37    --  111.00 -91.00  30.00  204
  7  ω     44.00 114.00   0.50    8.37    --  111.00 -37.00-120.00  140
  8  ω     96.00 174.00   0.50    8.37    --  111.00  63.00 -30.00  156
  9  ω     47.00 117.00   0.50    8.37    --  111.00 -50.00  30.00  140
 10  ω     57.00 151.00   0.50    8.37    --  111.00 178.00   0.00  188
 11  ω     47.00 117.00   0.50    8.37    --  111.00 -50.00  60.00  140
 12  ω    105.00 175.00   0.50    8.37    --  111.00  50.00-180.00  140
 13  ω     44.00 114.00   0.50    8.37    --  111.00 -37.00  60.00  140
 14  ω     41.00 115.00   0.50    8.37    --  111.00 -25.00 150.00  148
 15  ω     48.00 126.00   0.50    8.37    --  111.00 -63.00-120.00  156
 16  ω     41.00 116.00   0.50    8.37    --  111.00-111.00  30.00  150
 17  ω     41.00 115.00   0.50    8.37    --  111.00 -25.00  30.00  148
 18  ω     48.00 126.00   0.50    8.37    --  111.00 -63.00  60.00  156
 19  ω     41.00 116.00   0.50    8.37    --  111.00-111.00  90.00  150
 20  ω    101.00 178.00   0.50    8.37    --  111.00  12.00-150.00  154
 21  ω     75.00 111.00   0.50    8.37    --  111.00-111.00 120.00   72
 22  ω    115.00 165.00   0.50    8.37    --  111.00 111.00-180.00  100
 23  ω     86.00 112.00   0.50    8.37    --  111.00-111.00  60.00   52
 24  ω     52.00 104.00   0.50    8.37    --  111.00 -37.00 150.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Pilatus 200/300K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7124
_reflns_number_total             7991
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7991
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+1.7245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 P004-N3 \\sim P0-N3
 with sigma of 0.02
 P004-C4 \\sim P0-C4
 with sigma of 0.02
 P004-C21 \\sim P0-C21A
 with sigma of 0.02
 P004-C24 \\sim P0-C24A
 with sigma of 0.02
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 P004-C23 \\sim P0-C23A
 with sigma of 0.04
 P004-C20 \\sim P0-C20A
 with sigma of 0.04
 P004-C22 \\sim P0-C22A
 with sigma of 0.04
 P004-C25 \\sim P0-C25A
 with sigma of 0.04
 N3-C21 \\sim N3-C21A
 with sigma of 0.04
 N3-C24 \\sim N3-C24A
 with sigma of 0.04
 C4-C21 \\sim C4-C21A
 with sigma of 0.04
 C4-C24 \\sim C4-C24A
 with sigma of 0.04
 C21-C24 \\sim C21A-C24A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C21A \\sim C21: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
P004 \\sim P0: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
3. Rigid body (RIGU) restrains
 P0, C21A, C23A, C24A, C22A, C20A, C25A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P004, C24, C25, C21, C22, C23, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(P0)=Sof(C21A)=Sof(H21A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C20A)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C24A)=Sof(H24A)=Sof(C22A)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(P004)=Sof(C21)=Sof(H21)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C20)=
 Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C24)=Sof(H24)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C21(H21), C24(H24), C21A(H21A), C24A(H24A)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C2(H2), C28(H28), C3(H3), C15(H15), C30(H30)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C32(H32A,H32B,H32C), C19(H19A,H19B,H19C), C34(H34A,H34B,
 H34C), C8(H8A,H8B,H8C), C5(H5A,H5B,H5C), C33(H33A,H33B,H33C), C18(H18A,H18B,
 H18C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C23(H23A,H23B,H23C), C20(H20A,
 H20B,H20C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C23A(H23D,H23E,H23F),
 C20A(H20D,H20E,H20F), C22A(H22D,H22E,H22F), C25A(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.21053(2) 0.32787(2) 0.30468(2) 0.03982(7) Uani 1 1 d . . . . .
P002 P 0.15893(7) 0.31865(3) 0.46324(3) 0.04157(14) Uani 1 1 d . . . . .
Cl2 Cl 0.27121(10) 0.22385(4) 0.24936(4) 0.06273(19) Uani 1 1 d . . . . .
P004 P 0.4101(7) 0.4708(4) 0.2875(4) 0.0408(7) Uani 0.330(8) 1 d D U P A 1
Cl1 Cl -0.01925(8) 0.35505(6) 0.25622(4) 0.0717(2) Uani 1 1 d . . . . .
N1 N 0.2811(3) 0.40075(12) 0.37880(10) 0.0451(5) Uani 1 1 d . . . . .
N3 N 0.3558(2) 0.40470(12) 0.25241(10) 0.0422(4) Uani 1 1 d D . . . .
N2 N 0.1571(2) 0.27246(11) 0.39784(10) 0.0421(4) Uani 1 1 d . . . . .
C26 C 0.4434(3) 0.37880(14) 0.20243(12) 0.0418(5) Uani 1 1 d . . . . .
C12 C 0.2763(3) 0.15820(14) 0.41197(12) 0.0451(5) Uani 1 1 d . . . . .
C31 C 0.5597(3) 0.33389(14) 0.21787(14) 0.0471(6) Uani 1 1 d . . . . .
C13 C 0.2667(3) 0.08611(15) 0.42109(14) 0.0526(6) Uani 1 1 d . . . . .
H13 H 0.350755 0.060526 0.428928 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3469(3) 0.46276(15) 0.36896(12) 0.0486(6) Uani 1 1 d D . . . .
C11 C 0.1500(3) 0.19756(14) 0.40273(12) 0.0423(5) Uani 1 1 d . . . . .
C1 C 0.2548(3) 0.39561(14) 0.44236(12) 0.0453(6) Uani 1 1 d . . . . .
C27 C 0.4122(3) 0.39620(15) 0.13758(12) 0.0458(5) Uani 1 1 d . . . . .
C16 C 0.0166(3) 0.16289(15) 0.39723(14) 0.0488(6) Uani 1 1 d . . . . .
C17 C 0.4242(3) 0.19033(17) 0.40826(15) 0.0547(7) Uani 1 1 d . . . . .
H17A H 0.491485 0.164619 0.435377 0.082 Uiso 1 1 calc R U . . .
H17B H 0.421204 0.238127 0.422351 0.082 Uiso 1 1 calc R U . . .
H17C H 0.454074 0.188679 0.364700 0.082 Uiso 1 1 calc R U . . .
C2 C 0.3057(4) 0.45560(16) 0.47358(13) 0.0535(7) Uani 1 1 d . . . . .
H2 H 0.301513 0.465303 0.517214 0.064 Uiso 1 1 calc R U . . .
C28 C 0.4977(3) 0.36906(17) 0.09046(13) 0.0532(6) Uani 1 1 d . . . . .
H28 H 0.476648 0.380445 0.047695 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3644(4) 0.49858(16) 0.42697(14) 0.0554(7) Uani 1 1 d . . . . .
H3 H 0.406575 0.542292 0.433428 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1354(4) 0.05140(16) 0.41883(16) 0.0583(7) Uani 1 1 d . . . . .
C15 C 0.0130(4) 0.09037(16) 0.40559(15) 0.0569(7) Uani 1 1 d . . . . .
H15 H -0.075477 0.067558 0.402082 0.068 Uiso 1 1 calc R U . . .
C6 C -0.0194(3) 0.34821(17) 0.48678(15) 0.0552(7) Uani 1 1 d . . . . .
H6 H -0.076717 0.306588 0.496010 0.066 Uiso 1 1 calc R U . . .
C30 C 0.6423(3) 0.30877(16) 0.16848(16) 0.0533(6) Uani 1 1 d . . . . .
H30 H 0.719950 0.279556 0.178849 0.064 Uiso 1 1 calc R U . . .
C29 C 0.6139(3) 0.32535(17) 0.10538(16) 0.0558(7) Uani 1 1 d . . . . .
C32 C 0.2882(4) 0.44332(19) 0.11840(14) 0.0618(8) Uani 1 1 d . . . . .
H32A H 0.208010 0.433321 0.144600 0.093 Uiso 1 1 calc R U . . .
H32B H 0.260648 0.435474 0.074065 0.093 Uiso 1 1 calc R U . . .
H32C H 0.316703 0.491263 0.124299 0.093 Uiso 1 1 calc R U . . .
C19 C -0.1202(3) 0.2015(2) 0.37988(19) 0.0663(8) Uani 1 1 d . . . . .
H19A H -0.150469 0.227271 0.416527 0.099 Uiso 1 1 calc R U . . .
H19B H -0.193841 0.168637 0.366765 0.099 Uiso 1 1 calc R U . . .
H19C H -0.103742 0.233304 0.345259 0.099 Uiso 1 1 calc R U . . .
C9 C 0.2438(3) 0.27269(16) 0.53250(13) 0.0532(6) Uani 1 1 d . . . . .
H9 H 0.312585 0.240098 0.514217 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5967(3) 0.30975(19) 0.28542(16) 0.0599(8) Uani 1 1 d . . . . .
H34A H 0.546933 0.338339 0.315265 0.090 Uiso 1 1 calc R U . . .
H34B H 0.698763 0.313712 0.293900 0.090 Uiso 1 1 calc R U . . .
H34C H 0.567886 0.261829 0.290114 0.090 Uiso 1 1 calc R U . . .
C8 C 0.1373(4) 0.2267(2) 0.56746(18) 0.0722(9) Uani 1 1 d . . . . .
H8A H 0.067318 0.255718 0.587208 0.108 Uiso 1 1 calc R U . . .
H8B H 0.188442 0.199657 0.599893 0.108 Uiso 1 1 calc R U . . .
H8C H 0.089363 0.195707 0.537233 0.108 Uiso 1 1 calc R U . . .
C5 C -0.0958(4) 0.3871(2) 0.43151(18) 0.0699(9) Uani 1 1 d . . . . .
H5A H -0.044375 0.429496 0.422919 0.105 Uiso 1 1 calc R U . . .
H5B H -0.192255 0.398384 0.442871 0.105 Uiso 1 1 calc R U . . .
H5C H -0.098896 0.358120 0.393856 0.105 Uiso 1 1 calc R U . . .
C21 C 0.3094(15) 0.5494(6) 0.2588(8) 0.0558(12) Uani 0.330(8) 1 d D U P A 1
H21 H 0.332156 0.556956 0.213750 0.067 Uiso 0.330(8) 1 calc R U P A 1
C33 C 0.7061(4) 0.2960(3) 0.0534(2) 0.0808(11) Uani 1 1 d . . . . .
H33A H 0.678641 0.248386 0.044596 0.121 Uiso 1 1 calc R U . . .
H33B H 0.805718 0.297563 0.067555 0.121 Uiso 1 1 calc R U . . .
H33C H 0.692319 0.323405 0.014980 0.121 Uiso 1 1 calc R U . . .
C18 C 0.1283(5) -0.02733(19) 0.4280(2) 0.0869(12) Uani 1 1 d . . . . .
H18A H 0.115170 -0.049699 0.386927 0.130 Uiso 1 1 calc R U . . .
H18B H 0.048895 -0.038679 0.454215 0.130 Uiso 1 1 calc R U . . .
H18C H 0.216514 -0.043400 0.448716 0.130 Uiso 1 1 calc R U . . .
C10 C 0.3328(5) 0.3181(2) 0.57879(16) 0.0702(9) Uani 1 1 d . . . . .
H10A H 0.404729 0.342611 0.555747 0.105 Uiso 1 1 calc R U . . .
H10B H 0.378910 0.289161 0.611209 0.105 Uiso 1 1 calc R U . . .
H10C H 0.271105 0.351290 0.598703 0.105 Uiso 1 1 calc R U . . .
C7 C -0.0117(4) 0.3936(2) 0.54740(17) 0.0769(10) Uani 1 1 d . . . . .
H7A H 0.026621 0.366412 0.582926 0.115 Uiso 1 1 calc R U . . .
H7B H -0.106569 0.409671 0.556608 0.115 Uiso 1 1 calc R U . . .
H7C H 0.049839 0.433064 0.540693 0.115 Uiso 1 1 calc R U . . .
C23 C 0.604(3) 0.5471(12) 0.2224(8) 0.070(5) Uani 0.330(8) 1 d D . P A 1
H23A H 0.688874 0.575411 0.228066 0.106 Uiso 0.330(8) 1 calc R U P A 1
H23B H 0.519889 0.576095 0.225319 0.106 Uiso 0.330(8) 1 calc R U P A 1
H23C H 0.603075 0.525044 0.181015 0.106 Uiso 0.330(8) 1 calc R U P A 1
C20 C 0.1481(17) 0.5381(8) 0.2611(9) 0.063(3) Uani 0.330(8) 1 d D . P A 1
H20A H 0.122342 0.531630 0.304826 0.095 Uiso 0.330(8) 1 calc R U P A 1
H20B H 0.121352 0.497308 0.236448 0.095 Uiso 0.330(8) 1 calc R U P A 1
H20C H 0.098535 0.578212 0.243352 0.095 Uiso 0.330(8) 1 calc R U P A 1
C24 C 0.6033(10) 0.4864(6) 0.2792(4) 0.0496(19) Uani 0.330(8) 1 d D . P A 1
H24 H 0.656491 0.444039 0.268057 0.059 Uiso 0.330(8) 1 calc R U P A 1
C22 C 0.3565(19) 0.6156(7) 0.2969(9) 0.076(4) Uani 0.330(8) 1 d D . P A 1
H22A H 0.312346 0.656081 0.277193 0.114 Uiso 0.330(8) 1 calc R U P A 1
H22B H 0.459417 0.620115 0.296769 0.114 Uiso 0.330(8) 1 calc R U P A 1
H22C H 0.326801 0.611561 0.340346 0.114 Uiso 0.330(8) 1 calc R U P A 1
C25 C 0.6744(14) 0.5268(8) 0.3356(5) 0.076(4) Uani 0.330(8) 1 d D . P A 1
H25A H 0.653764 0.503774 0.375197 0.114 Uiso 0.330(8) 1 calc R U P A 1
H25B H 0.637028 0.573606 0.336092 0.114 Uiso 0.330(8) 1 calc R U P A 1
H25C H 0.776741 0.528216 0.330932 0.114 Uiso 0.330(8) 1 calc R U P A 1
P0 P 0.3795(4) 0.48240(17) 0.28729(17) 0.0408(5) Uani 0.670(8) 1 d D U P A 2
C21A C 0.2559(8) 0.5523(3) 0.2599(3) 0.0556(11) Uani 0.670(8) 1 d D U P A 2
H21A H 0.270244 0.559570 0.214074 0.067 Uiso 0.670(8) 1 calc R U P A 2
C23A C 0.6192(15) 0.5290(7) 0.2155(4) 0.095(4) Uani 0.670(8) 1 d D . P A 2
H23D H 0.557882 0.560062 0.190615 0.142 Uiso 0.670(8) 1 calc R U P A 2
H23E H 0.619405 0.483755 0.195493 0.142 Uiso 0.670(8) 1 calc R U P A 2
H23F H 0.715490 0.547342 0.217998 0.142 Uiso 0.670(8) 1 calc R U P A 2
C20A C 0.1011(8) 0.5294(5) 0.2667(6) 0.075(2) Uani 0.670(8) 1 d D . P A 2
H20D H 0.083353 0.487570 0.242061 0.112 Uiso 0.670(8) 1 calc R U P A 2
H20E H 0.037437 0.565783 0.251177 0.112 Uiso 0.670(8) 1 calc R U P A 2
H20F H 0.084304 0.520304 0.311090 0.112 Uiso 0.670(8) 1 calc R U P A 2
C24A C 0.5595(6) 0.5219(3) 0.2874(2) 0.0558(12) Uani 0.670(8) 1 d D . P A 2
H24A H 0.553461 0.568985 0.305848 0.067 Uiso 0.670(8) 1 calc R U P A 2
C22A C 0.2843(10) 0.6226(3) 0.2940(5) 0.0763(19) Uani 0.670(8) 1 d D . P A 2
H22D H 0.286904 0.615568 0.339705 0.114 Uiso 0.670(8) 1 calc R U P A 2
H22E H 0.208599 0.654861 0.282167 0.114 Uiso 0.670(8) 1 calc R U P A 2
H22F H 0.375005 0.641135 0.281515 0.114 Uiso 0.670(8) 1 calc R U P A 2
C25A C 0.6785(6) 0.4823(4) 0.3241(3) 0.0733(16) Uani 0.670(8) 1 d D . P A 2
H25D H 0.760684 0.512321 0.330814 0.110 Uiso 0.670(8) 1 calc R U P A 2
H25E H 0.705287 0.442020 0.299854 0.110 Uiso 0.670(8) 1 calc R U P A 2
H25F H 0.644588 0.467659 0.364937 0.110 Uiso 0.670(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Cl2 2.3766(7) . y
In1 Cl1 2.3801(8) . y
In1 N1 2.161(2) . y
In1 N3 2.298(2) . y
In1 N2 2.283(2) . y
P002 N2 1.623(2) . ?
P002 C1 1.782(3) . ?
P002 C6 1.835(3) . ?
P002 C9 1.839(3) . ?
P004 N3 1.534(8) . ?
P004 C4 1.824(8) . ?
P004 C21 1.856(11) . ?
P004 C24 1.834(9) . ?
N1 C4 1.353(3) . ?
N1 C1 1.359(3) . ?
N3 C26 1.435(3) . ?
N3 P0 1.663(4) . ?
N2 C11 1.436(3) . ?
C26 C31 1.406(4) . ?
C26 C27 1.410(4) . ?
C12 C13 1.394(4) . ?
C12 C11 1.400(4) . ?
C12 C17 1.509(4) . ?
C31 C30 1.393(4) . ?
C31 C34 1.507(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(5) . ?
C4 C3 1.392(4) . ?
C4 P0 1.780(4) . ?
C11 C16 1.404(4) . ?
C1 C2 1.391(4) . ?
C27 C28 1.388(4) . ?
C27 C32 1.503(4) . ?
C16 C15 1.397(4) . ?
C16 C19 1.500(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C3 1.399(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(4) . ?
C3 H3 0.9300 . ?
C14 C15 1.377(5) . ?
C14 C18 1.518(4) . ?
C15 H15 0.9300 . ?
C6 H6 0.9800 . ?
C6 C5 1.522(5) . ?
C6 C7 1.531(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.367(5) . ?
C29 C33 1.516(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C9 H9 0.9800 . ?
C9 C8 1.530(5) . ?
C9 C10 1.517(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C20 1.515(13) . ?
C21 C22 1.547(13) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C24 1.658(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C25 1.532(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
P0 C21A 1.836(6) . ?
P0 C24A 1.834(5) . ?
C21A H21A 0.9800 . ?
C21A C20A 1.515(8) . ?
C21A C22A 1.537(7) . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C23A C24A 1.623(9) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C24A H24A 0.9800 . ?
C24A C25A 1.519(8) . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?

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
Cl2 In1 Cl1 101.71(4) . . y
N1 In1 Cl2 144.53(7) . . y
N1 In1 Cl1 113.76(7) . . y
N1 In1 N3 76.12(8) . . y
N1 In1 N2 76.21(8) . . y
N3 In1 Cl2 98.58(6) . . y
N3 In1 Cl1 101.13(6) . . y
N2 In1 Cl2 95.06(6) . . y
N2 In1 Cl1 103.87(6) . . y
N2 In1 N3 148.34(8) . . y
N2 P002 C1 103.43(11) . . ?
N2 P002 C6 114.40(14) . . ?
N2 P002 C9 112.85(13) . . ?
C1 P002 C6 106.05(14) . . ?
C1 P002 C9 112.53(14) . . ?
C6 P002 C9 107.45(14) . . ?
N3 P004 C4 105.2(4) . . ?
N3 P004 C21 111.1(6) . . ?
N3 P004 C24 113.1(5) . . ?
C4 P004 C21 101.0(6) . . ?
C4 P004 C24 117.0(5) . . ?
C24 P004 C21 108.7(6) . . ?
C4 N1 In1 125.59(17) . . ?
C4 N1 C1 108.1(2) . . ?
C1 N1 In1 126.03(18) . . ?
P004 N3 In1 119.2(3) . . ?
C26 N3 In1 118.98(16) . . ?
C26 N3 P004 116.4(3) . . ?
C26 N3 P0 123.8(2) . . ?
P0 N3 In1 115.65(15) . . ?
P002 N2 In1 117.78(11) . . ?
C11 N2 In1 122.33(16) . . ?
C11 N2 P002 118.77(17) . . ?
C31 C26 N3 119.8(2) . . ?
C31 C26 C27 119.3(2) . . ?
C27 C26 N3 120.9(2) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 C17 118.2(3) . . ?
C11 C12 C17 122.3(3) . . ?
C26 C31 C34 122.9(3) . . ?
C30 C31 C26 118.8(3) . . ?
C30 C31 C34 118.2(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
N1 C4 P004 112.3(3) . . ?
N1 C4 C3 109.7(2) . . ?
N1 C4 P0 115.1(2) . . ?
C3 C4 P004 137.3(3) . . ?
C3 C4 P0 135.0(2) . . ?
C12 C11 N2 120.3(2) . . ?
C12 C11 C16 119.2(3) . . ?
C16 C11 N2 120.5(2) . . ?
N1 C1 P002 114.10(19) . . ?
N1 C1 C2 109.0(2) . . ?
C2 C1 P002 136.8(2) . . ?
C26 C27 C32 121.4(2) . . ?
C28 C27 C26 119.2(3) . . ?
C28 C27 C32 119.3(3) . . ?
C11 C16 C19 121.5(3) . . ?
C15 C16 C11 118.9(3) . . ?
C15 C16 C19 119.5(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C2 H2 126.5 . . ?
C1 C2 C3 107.1(2) . . ?
C3 C2 H2 126.5 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.8(3) . . ?
C29 C28 H28 119.1 . . ?
C4 C3 C2 106.2(2) . . ?
C4 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
C13 C14 C18 120.8(3) . . ?
C15 C14 C13 117.7(3) . . ?
C15 C14 C18 121.5(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 C16 122.5(3) . . ?
C14 C15 H15 118.8 . . ?
P002 C6 H6 107.8 . . ?
C5 C6 P002 110.2(2) . . ?
C5 C6 H6 107.8 . . ?
C5 C6 C7 110.6(3) . . ?
C7 C6 P002 112.4(2) . . ?
C7 C6 H6 107.8 . . ?
C31 C30 H30 118.7 . . ?
C29 C30 C31 122.6(3) . . ?
C29 C30 H30 118.7 . . ?
C28 C29 C33 121.2(3) . . ?
C30 C29 C28 118.2(3) . . ?
C30 C29 C33 120.6(3) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P002 C9 H9 105.3 . . ?
C8 C9 P002 112.6(2) . . ?
C8 C9 H9 105.3 . . ?
C10 C9 P002 115.5(2) . . ?
C10 C9 H9 105.3 . . ?
C10 C9 C8 111.9(3) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P004 C21 H21 107.6 . . ?
C20 C21 P004 111.1(9) . . ?
C20 C21 H21 107.6 . . ?
C20 C21 C22 111.0(11) . . ?
C22 C21 P004 111.6(10) . . ?
C22 C21 H21 107.6 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P004 C24 H24 113.1 . . ?
C23 C24 P004 102.3(11) . . ?
C23 C24 H24 113.1 . . ?
C25 C24 P004 113.7(8) . . ?
C25 C24 C23 100.4(11) . . ?
C25 C24 H24 113.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 P0 C4 101.8(2) . . ?
N3 P0 C21A 116.3(3) . . ?
N3 P0 C24A 118.2(3) . . ?
C4 P0 C21A 108.8(3) . . ?
C4 P0 C24A 106.0(3) . . ?
C24A P0 C21A 105.0(3) . . ?
P0 C21A H21A 107.4 . . ?
C20A C21A P0 110.2(5) . . ?
C20A C21A H21A 107.4 . . ?
C20A C21A C22A 110.8(6) . . ?
C22A C21A P0 113.5(5) . . ?
C22A C21A H21A 107.4 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C24A C23A H23D 109.5 . . ?
C24A C23A H23E 109.5 . . ?
C24A C23A H23F 109.5 . . ?
C21A C20A H20D 109.5 . . ?
C21A C20A H20E 109.5 . . ?
C21A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
P0 C24A H24A 108.2 . . ?
C23A C24A P0 112.2(5) . . ?
C23A C24A H24A 108.2 . . ?
C25A C24A P0 116.1(4) . . ?
C25A C24A C23A 103.7(7) . . ?
C25A C24A H24A 108.2 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 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 N1 C4 P004 -13.7(4) . . . . ?
In1 N1 C4 C3 174.4(2) . . . . ?
In1 N1 C4 P0 -1.6(4) . . . . ?
In1 N1 C1 P002 2.6(3) . . . . ?
In1 N1 C1 C2 -174.4(2) . . . . ?
In1 N3 C26 C31 -68.4(3) . . . . ?
In1 N3 C26 C27 109.8(2) . . . . ?
In1 N3 P0 C4 24.6(3) . . . . ?
In1 N3 P0 C21A -93.4(3) . . . . ?
In1 N3 P0 C24A 140.2(2) . . . . ?
In1 N2 C11 C12 81.1(3) . . . . ?
In1 N2 C11 C16 -97.8(3) . . . . ?
P002 N2 C11 C12 -86.5(3) . . . . ?
P002 N2 C11 C16 94.5(3) . . . . ?
P002 C1 C2 C3 -175.8(3) . . . . ?
P004 N3 C26 C31 85.4(4) . . . . ?
P004 N3 C26 C27 -96.4(4) . . . . ?
P004 C4 C3 C2 -169.0(4) . . . . ?
N1 C4 C3 C2 -0.1(4) . . . . ?
N1 C4 P0 N3 -15.2(3) . . . . ?
N1 C4 P0 C21A 108.1(4) . . . . ?
N1 C4 P0 C24A -139.4(3) . . . . ?
N1 C1 C2 C3 0.2(4) . . . . ?
N3 P004 C4 N1 4.7(5) . . . . ?
N3 P004 C4 C3 173.5(4) . . . . ?
N3 P004 C21 C20 51.8(11) . . . . ?
N3 P004 C21 C22 176.3(10) . . . . ?
N3 P004 C24 C23 100.5(10) . . . . ?
N3 P004 C24 C25 -152.3(10) . . . . ?
N3 C26 C31 C30 179.3(2) . . . . ?
N3 C26 C31 C34 1.2(4) . . . . ?
N3 C26 C27 C28 -178.8(3) . . . . ?
N3 C26 C27 C32 1.1(4) . . . . ?
N3 P0 C21A C20A 55.3(6) . . . . ?
N3 P0 C21A C22A -179.8(5) . . . . ?
N3 P0 C24A C23A 55.4(7) . . . . ?
N3 P0 C24A C25A -63.6(6) . . . . ?
N2 P002 C1 N1 9.0(2) . . . . ?
N2 P002 C1 C2 -175.2(3) . . . . ?
N2 P002 C6 C5 -54.1(3) . . . . ?
N2 P002 C6 C7 -178.1(2) . . . . ?
N2 P002 C9 C8 -86.8(3) . . . . ?
N2 P002 C9 C10 143.0(2) . . . . ?
N2 C11 C16 C15 -176.7(2) . . . . ?
N2 C11 C16 C19 6.0(4) . . . . ?
C26 N3 P0 C4 -140.8(2) . . . . ?
C26 N3 P0 C21A 101.2(3) . . . . ?
C26 N3 P0 C24A -25.2(4) . . . . ?
C26 C31 C30 C29 -0.8(5) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C12 C13 C14 C15 1.5(4) . . . . ?
C12 C13 C14 C18 179.1(3) . . . . ?
C12 C11 C16 C15 4.4(4) . . . . ?
C12 C11 C16 C19 -173.0(3) . . . . ?
C31 C26 C27 C28 -0.5(4) . . . . ?
C31 C26 C27 C32 179.3(3) . . . . ?
C31 C30 C29 C28 0.0(5) . . . . ?
C31 C30 C29 C33 -179.3(3) . . . . ?
C13 C12 C11 N2 175.5(2) . . . . ?
C13 C12 C11 C16 -5.5(4) . . . . ?
C13 C14 C15 C16 -2.7(5) . . . . ?
C4 P004 N3 In1 4.6(4) . . . . ?
C4 P004 N3 C26 -149.2(3) . . . . ?
C4 P004 C21 C20 -59.4(10) . . . . ?
C4 P004 C21 C22 65.1(11) . . . . ?
C4 P004 C24 C23 -137.0(9) . . . . ?
C4 P004 C24 C25 -29.7(11) . . . . ?
C4 N1 C1 P002 176.7(2) . . . . ?
C4 N1 C1 C2 -0.3(3) . . . . ?
C4 P0 C21A C20A -58.9(6) . . . . ?
C4 P0 C21A C22A 66.0(6) . . . . ?
C4 P0 C24A C23A 168.7(7) . . . . ?
C4 P0 C24A C25A 49.7(5) . . . . ?
C11 C12 C13 C14 2.6(4) . . . . ?
C11 C16 C15 C14 -0.2(5) . . . . ?
C1 P002 N2 In1 -16.19(16) . . . . ?
C1 P002 N2 C11 152.0(2) . . . . ?
C1 P002 C6 C5 59.2(3) . . . . ?
C1 P002 C6 C7 -64.8(3) . . . . ?
C1 P002 C9 C8 156.6(2) . . . . ?
C1 P002 C9 C10 26.4(3) . . . . ?
C1 N1 C4 P004 172.1(3) . . . . ?
C1 N1 C4 C3 0.2(4) . . . . ?
C1 N1 C4 P0 -175.8(2) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C27 C26 C31 C30 1.0(4) . . . . ?
C27 C26 C31 C34 -177.0(3) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C27 C28 C29 C33 179.9(3) . . . . ?
C17 C12 C13 C14 -173.6(3) . . . . ?
C17 C12 C11 N2 -8.4(4) . . . . ?
C17 C12 C11 C16 170.5(3) . . . . ?
C3 C4 P0 N3 170.1(3) . . . . ?
C3 C4 P0 C21A -66.6(5) . . . . ?
C3 C4 P0 C24A 45.9(5) . . . . ?
C6 P002 N2 In1 98.68(15) . . . . ?
C6 P002 N2 C11 -93.2(2) . . . . ?
C6 P002 C1 N1 -111.7(2) . . . . ?
C6 P002 C1 C2 64.1(4) . . . . ?
C6 P002 C9 C8 40.2(3) . . . . ?
C6 P002 C9 C10 -89.9(3) . . . . ?
C32 C27 C28 C29 179.9(3) . . . . ?
C19 C16 C15 C14 177.2(3) . . . . ?
C9 P002 N2 In1 -138.07(14) . . . . ?
C9 P002 N2 C11 30.1(2) . . . . ?
C9 P002 C1 N1 131.1(2) . . . . ?
C9 P002 C1 C2 -53.1(4) . . . . ?
C9 P002 C6 C5 179.8(3) . . . . ?
C9 P002 C6 C7 55.8(3) . . . . ?
C34 C31 C30 C29 177.4(3) . . . . ?
C21 P004 N3 In1 -104.0(6) . . . . ?
C21 P004 N3 C26 102.3(6) . . . . ?
C21 P004 C4 N1 120.5(5) . . . . ?
C21 P004 C4 C3 -70.8(7) . . . . ?
C21 P004 C24 C23 -23.4(11) . . . . ?
C21 P004 C24 C25 83.8(11) . . . . ?
C18 C14 C15 C16 179.7(3) . . . . ?
C24 P004 N3 In1 133.5(4) . . . . ?
C24 P004 N3 C26 -20.3(6) . . . . ?
C24 P004 C4 N1 -121.8(5) . . . . ?
C24 P004 C4 C3 47.0(7) . . . . ?
C24 P004 C21 C20 176.9(9) . . . . ?
C24 P004 C21 C22 -58.6(12) . . . . ?
P0 N3 C26 C31 96.5(3) . . . . ?
P0 N3 C26 C27 -85.3(3) . . . . ?
P0 C4 C3 C2 174.8(3) . . . . ?
C21A P0 C24A C23A -76.3(8) . . . . ?
C21A P0 C24A C25A 164.7(5) . . . . ?
C24A P0 C21A C20A -172.0(5) . . . . ?
C24A P0 C21A C22A -47.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_ph17042
_database_code_depnum_ccdc_archive 'CCDC 2067402'
loop_
_audit_author_name
_audit_author_address
'Christopher Forfar'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'LAlMe2 (Pipp)'
_chemical_formula_moiety         'C36 H58 Al N3 P2'
_chemical_formula_sum            'C36 H58 Al N3 P2'
_chemical_formula_weight         621.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H70 Al N3 P2'
_chemical_oxdiff_usercomment     'Medium clear crystal'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.2460(2)
_cell_length_b                   24.0391(2)
_cell_length_c                   20.6349(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.9810(10)
_cell_angle_gamma                90
_cell_volume                     7419.15(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31769
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      79.5890
_cell_measurement_theta_min      3.4740
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_preparation       'Crystal with paratone oil'
_exptl_crystal_recrystallization_method 
'crystal grown by slow evaporation from a solution of toluene:heptane (1:2)'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45166
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.936
_diffrn_reflns_theta_min         3.480
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200/300K'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  25.00   0.50    1.56    --  -38.50  57.00-120.00  150
  2  ω    -42.00  28.00   0.50    1.56    --  -38.50  37.00 120.00  140
  3  ω    -21.00  55.00   0.50    1.56    --   49.06 -19.00 -30.00  152
  4  ω    -18.00  53.00   0.50    1.56    --   49.06 -37.00 -60.00  142
  5  ω     44.00 114.00   0.50    6.25    --  111.00 -37.00 -60.00  140
  6  ω    100.00 178.00   0.50    6.25    --  111.00 111.00 -60.00  156
  7  ω     41.00 116.00   0.50    6.25    --  111.00-111.00 -60.00  150
  8  ω     41.00 116.00   0.50    6.25    --  111.00-111.00 -30.00  150
  9  ω    107.00 178.00   0.50    6.25    --  111.00  25.00-120.00  142
 10  ω    105.00 175.00   0.50    6.25    --  111.00  50.00-150.00  140
 11  ω     47.00 117.00   0.50    6.25    --  111.00 -50.00 -60.00  140
 12  ω     52.00  97.00   0.50    6.25    --  111.00 -50.00 150.00   90
 13  ω     70.00  96.00   0.50    6.25    --  111.00 -50.00-150.00   52
 14  ω    101.00 167.00   0.50    6.25    --  111.00  12.00 -30.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Pilatus 200/300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0771254000
_diffrn_orient_matrix_UB_12      -0.0101177000
_diffrn_orient_matrix_UB_13      -0.0717778000
_diffrn_orient_matrix_UB_21      0.0183097000
_diffrn_orient_matrix_UB_22      -0.0630239000
_diffrn_orient_matrix_UB_23      0.0081304000
_diffrn_orient_matrix_UB_31      -0.0657527000
_diffrn_orient_matrix_UB_32      -0.0057413000
_diffrn_orient_matrix_UB_33      0.0368596000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13705
_reflns_number_total             15306
_reflns_odcompleteness_completeness 95.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         15306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+6.2641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C00D(H00D), C013(H013), C014(H014), C01A(H01X), C01B(H01B), C01E(H01E),
 C01G(H01G), C01J(H01), C01L(H2), C01Q(H01Q), C01U(H7), C01Z(H01Z)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00I(H00I), C00L(H00L), C00M(H00M), C00O(H00O),
 C00Q(H00Q), C00T(H00T), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C015(H015), C017(H017), C01F(H01F), C01H(H01Y),
 C01K(H1), C01O(H4)
2.c Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C016(H01R,H01S,H01T), C019(H01U,H01V,H01W), C1(H1A,H1B,
 H1C), C01I(H01A,H01C,H01D), C01M(H3,H,HA), C01N(H01H,H01I,H01J), C2(H2A,H2B,
 H2C), C01R(H5,HB,HC), C01S(H01K,H01L,H01M), C01T(H6,HD,HE), C01V(H01N,H01O,
 H01P), C01W(H8,HF,HG), C01X(H9,HH,HI), C01Y(H10,HJ,HK), C020(H02A,H02B,H02C),
 C021(H02D,H02E,H02F), C022(H02G,H02H,H02I), C023(H02V,H02W,H02X), C024(H02J,
 H02K,H02L), C025(H02M,H02N,H02O), C026(H02Y,HL,HM), C027(H02P,H02Q,H02R),
 C028(H02Z,HN,HO), C029(H02,HP,HQ), C02A(H02S,H02T,H02U), C02B(H11,HR,HS),
 C02C(H12,HT,HU)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P2 P 0.22228(3) 0.44812(2) 0.61127(2) 0.01511(10) Uani 1 1 d . . . . .
P002 P 0.68835(3) 0.78859(2) 0.60422(2) 0.01664(10) Uani 1 1 d . . . . .
P003 P 0.70859(3) 0.62257(2) 0.77640(2) 0.01631(10) Uani 1 1 d . . . . .
P1 P 0.20083(3) 0.62956(2) 0.74777(3) 0.01866(11) Uani 1 1 d . . . . .
Al05 Al 0.81715(3) 0.69132(2) 0.69909(3) 0.01822(12) Uani 1 1 d . . . . .
Al1 Al 0.32973(3) 0.55833(2) 0.69049(3) 0.01899(12) Uani 1 1 d . . . . .
N007 N 0.79685(10) 0.62090(6) 0.75936(8) 0.0185(3) Uani 1 1 d . . . . .
N3 N 0.20942(10) 0.53826(6) 0.67963(8) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.31915(10) 0.47651(6) 0.64020(8) 0.0179(3) Uani 1 1 d . . . . .
N1 N 0.29103(10) 0.63394(7) 0.73399(8) 0.0191(3) Uani 1 1 d . . . . .
N00B N 0.78939(10) 0.76673(7) 0.63459(8) 0.0193(3) Uani 1 1 d . . . . .
N00C N 0.69738(10) 0.70781(6) 0.69259(8) 0.0166(3) Uani 1 1 d . . . . .
C00D C 0.16420(12) 0.44707(8) 0.51559(9) 0.0193(4) Uani 1 1 d . . . . .
H00D H 0.201495 0.426580 0.496147 0.023 Uiso 1 1 calc R U . . .
C00E C 0.38782(11) 0.45347(7) 0.62064(10) 0.0177(3) Uani 1 1 d . . . . .
C00F C 0.08148(12) 0.48927(7) 0.65413(10) 0.0180(3) Uani 1 1 d . . . . .
H00F H 0.038411 0.461561 0.637079 0.022 Uiso 1 1 calc R U . . .
C00G C 0.55933(12) 0.74563(8) 0.65929(10) 0.0210(4) Uani 1 1 d . . . . .
H00G H 0.510023 0.768395 0.637048 0.025 Uiso 1 1 calc R U . . .
C00H C 0.16376(11) 0.49167(7) 0.64751(9) 0.0163(3) Uani 1 1 d . . . . .
C00I C 0.07680(12) 0.53695(8) 0.69161(10) 0.0190(4) Uani 1 1 d . . . . .
H00I H 0.029849 0.547260 0.704180 0.023 Uiso 1 1 calc R U . . .
C00J C 0.64122(12) 0.74784(7) 0.65209(9) 0.0179(3) Uani 1 1 d . . . . .
C00K C 0.85189(12) 0.79135(8) 0.60963(10) 0.0197(4) Uani 1 1 d . . . . .
C00L C 0.86604(12) 0.53358(8) 0.74407(10) 0.0203(4) Uani 1 1 d . . . . .
H00L H 0.830501 0.534556 0.696184 0.024 Uiso 1 1 calc R U . . .
C00M C 0.56601(12) 0.70239(8) 0.70657(10) 0.0205(4) Uani 1 1 d . . . . .
H00M H 0.522060 0.690792 0.721939 0.025 Uiso 1 1 calc R U . . .
C00N C 0.65142(12) 0.68023(7) 0.72600(9) 0.0169(3) Uani 1 1 d . . . . .
C00O C 0.92463(13) 0.48953(8) 0.77126(11) 0.0218(4) Uani 1 1 d . . . . .
H00O H 0.927384 0.461548 0.741048 0.026 Uiso 1 1 calc R U . . .
C00P C 0.15647(12) 0.56587(7) 0.70632(10) 0.0184(3) Uani 1 1 d . . . . .
C00Q C 0.45834(12) 0.44160(8) 0.53711(10) 0.0203(4) Uani 1 1 d . . . . .
H00Q H 0.457622 0.448543 0.492550 0.024 Uiso 1 1 calc R U . . .
C00R C 0.34754(12) 0.68138(8) 0.76001(10) 0.0195(4) Uani 1 1 d . . . . .
C00S C 0.85954(12) 0.57681(8) 0.78783(10) 0.0196(4) Uani 1 1 d . . . . .
C00T C 0.45681(12) 0.42141(8) 0.66845(10) 0.0200(4) Uani 1 1 d . . . . .
H00T H 0.457256 0.414257 0.712883 0.024 Uiso 1 1 calc R U . . .
C00U C 0.97972(12) 0.48601(8) 0.84288(10) 0.0214(4) Uani 1 1 d . . . . .
C00V C 0.39014(12) 0.46305(8) 0.55486(10) 0.0199(4) Uani 1 1 d . . . . .
H00V H 0.345207 0.484220 0.522011 0.024 Uiso 1 1 calc R U . . .
C00W C 0.25744(14) 0.37675(8) 0.72266(10) 0.0250(4) Uani 1 1 d . . . . .
H00A H 0.320998 0.380324 0.737236 0.038 Uiso 1 1 calc R U . . .
H00B H 0.243981 0.342083 0.739462 0.038 Uiso 1 1 calc R U . . .
H00C H 0.235284 0.406933 0.741727 0.038 Uiso 1 1 calc R U . . .
C00X C 0.52754(12) 0.41000(8) 0.58463(10) 0.0203(4) Uani 1 1 d . . . . .
C00Y C 0.97477(13) 0.52935(8) 0.88583(10) 0.0236(4) Uani 1 1 d . . . . .
H00Y H 1.010826 0.528503 0.933615 0.028 Uiso 1 1 calc R U . . .
C00Z C 0.46129(13) 0.73170(8) 0.85559(11) 0.0238(4) Uani 1 1 d . . . . .
H00Z H 0.500772 0.732601 0.902534 0.029 Uiso 1 1 calc R U . . .
C010 C 0.91662(12) 0.57421(8) 0.85855(10) 0.0224(4) Uani 1 1 d . . . . .
H010 H 0.916084 0.603032 0.888447 0.027 Uiso 1 1 calc R U . . .
C011 C 0.52467(12) 0.40009(8) 0.65052(10) 0.0221(4) Uani 1 1 d . . . . .
H011 H 0.569354 0.378668 0.683209 0.027 Uiso 1 1 calc R U . . .
C012 C 0.85117(13) 0.77906(8) 0.54342(10) 0.0215(4) Uani 1 1 d . . . . .
H012 H 0.809437 0.753968 0.514407 0.026 Uiso 1 1 calc R U . . .
C013 C 0.63223(12) 0.56376(8) 0.74653(10) 0.0214(4) Uani 1 1 d . . . . .
H013 H 0.577564 0.573776 0.753159 0.026 Uiso 1 1 calc R U . . .
C014 C 0.62479(13) 0.77663(8) 0.51029(10) 0.0228(4) Uani 1 1 d . . . . .
H014 H 0.656321 0.795024 0.484297 0.027 Uiso 1 1 calc R U . . .
C015 C 0.34477(12) 0.72637(8) 0.71603(10) 0.0217(4) Uani 1 1 d . . . . .
H015 H 0.307262 0.724854 0.668596 0.026 Uiso 1 1 calc R U . . .
C016 C 0.91987(12) 0.72318(9) 0.77840(10) 0.0244(4) Uani 1 1 d . . . . .
H01R H 0.898841 0.750879 0.801781 0.037 Uiso 1 1 calc R U . . .
H01S H 0.960689 0.739916 0.760800 0.037 Uiso 1 1 calc R U . . .
H01T H 0.949905 0.694193 0.811089 0.037 Uiso 1 1 calc R U . . .
C017 C 0.39733(13) 0.77320(8) 0.74238(11) 0.0234(4) Uani 1 1 d . . . . .
H017 H 0.393003 0.802834 0.712244 0.028 Uiso 1 1 calc R U . . .
C018 C 0.45672(12) 0.77716(8) 0.81302(11) 0.0228(4) Uani 1 1 d . . . . .
C019 C 0.71982(14) 0.87337(8) 0.70040(10) 0.0242(4) Uani 1 1 d . . . . .
H01U H 0.705734 0.844886 0.727045 0.036 Uiso 1 1 calc R U . . .
H01V H 0.701071 0.908840 0.711139 0.036 Uiso 1 1 calc R U . . .
H01W H 0.783160 0.873908 0.712384 0.036 Uiso 1 1 calc R U . . .
C01A C 0.72934(12) 0.63404(8) 0.86940(10) 0.0217(4) Uani 1 1 d . . . . .
H01X H 0.768384 0.604084 0.896807 0.026 Uiso 1 1 calc R U . . .
C01B C 0.60402(13) 0.39057(8) 0.56533(11) 0.0233(4) Uani 1 1 d . . . . .
H01B H 0.583966 0.393028 0.514045 0.028 Uiso 1 1 calc R U . . .
C1 C 0.42600(13) 0.53426(9) 0.77982(10) 0.0245(4) Uani 1 1 d . . . . .
H1A H 0.453107 0.566340 0.807676 0.037 Uiso 1 1 calc R U . . .
H1B H 0.470355 0.513847 0.769667 0.037 Uiso 1 1 calc R U . . .
H1C H 0.401176 0.510920 0.805375 0.037 Uiso 1 1 calc R U . . .
C01D C 0.97643(13) 0.84117(9) 0.56165(10) 0.0241(4) Uani 1 1 d . . . . .
C01E C 0.21313(12) 0.37817(7) 0.64267(10) 0.0195(4) Uani 1 1 d . . . . .
H01E H 0.149359 0.370706 0.629660 0.023 Uiso 1 1 calc R U . . .
C01F C 0.40826(13) 0.68459(8) 0.82994(11) 0.0233(4) Uani 1 1 d . . . . .
H01F H 0.413465 0.654772 0.860011 0.028 Uiso 1 1 calc R U . . .
C01G C 0.51383(14) 0.82901(8) 0.83966(12) 0.0273(4) Uani 1 1 d . . . . .
H01G H 0.474195 0.861231 0.822837 0.033 Uiso 1 1 calc R U . . .
C01H C 0.97753(14) 0.85263(9) 0.62831(11) 0.0275(4) Uani 1 1 d . . . . .
H01Y H 1.019782 0.877357 0.657538 0.033 Uiso 1 1 calc R U . . .
C01I C 0.07311(13) 0.41796(9) 0.49124(10) 0.0244(4) Uani 1 1 d . . . . .
H01A H 0.081693 0.379295 0.503708 0.037 Uiso 1 1 calc R U . . .
H01C H 0.043010 0.421466 0.441102 0.037 Uiso 1 1 calc R U . . .
H01D H 0.037590 0.434901 0.513675 0.037 Uiso 1 1 calc R U . . .
C01J C 1.04141(14) 0.43586(9) 0.86989(11) 0.0262(4) Uani 1 1 d . . . . .
H01 H 1.005979 0.402803 0.848356 0.031 Uiso 1 1 calc R U . . .
C01K C 0.91217(13) 0.80387(9) 0.52011(10) 0.0245(4) Uani 1 1 d . . . . .
H1 H 0.909809 0.795219 0.475489 0.029 Uiso 1 1 calc R U . . .
C01L C 0.67114(13) 0.86136(8) 0.62165(10) 0.0216(4) Uani 1 1 d . . . . .
H2 H 0.607079 0.865951 0.610397 0.026 Uiso 1 1 calc R U . . .
C01M C 0.77942(14) 0.68909(9) 0.89330(11) 0.0270(4) Uani 1 1 d . . . . .
H3 H 0.830470 0.689716 0.880802 0.041 Uiso 1 1 calc R U . . .
H H 0.798813 0.692625 0.943416 0.041 Uiso 1 1 calc R U . . .
HA H 0.740376 0.719440 0.870664 0.041 Uiso 1 1 calc R U . . .
C01N C 0.15386(13) 0.50679(9) 0.48735(11) 0.0252(4) Uani 1 1 d . . . . .
H01H H 0.110914 0.526211 0.500295 0.038 Uiso 1 1 calc R U . . .
H01I H 0.133742 0.506004 0.437000 0.038 Uiso 1 1 calc R U . . .
H01J H 0.210447 0.525524 0.507092 0.038 Uiso 1 1 calc R U . . .
C01O C 0.91723(13) 0.82810(9) 0.65204(10) 0.0248(4) Uani 1 1 d . . . . .
H4 H 0.920380 0.836273 0.696997 0.030 Uiso 1 1 calc R U . . .
C2 C 0.35233(14) 0.60048(8) 0.61686(11) 0.0261(4) Uani 1 1 d . . . . .
H2A H 0.384282 0.577415 0.596581 0.039 Uiso 1 1 calc R U . . .
H2B H 0.387285 0.632909 0.637346 0.039 Uiso 1 1 calc R U . . .
H2C H 0.296386 0.611589 0.580876 0.039 Uiso 1 1 calc R U . . .
C01Q C 0.21795(14) 0.62662(9) 0.84078(11) 0.0286(4) Uani 1 1 d . . . . .
H01Q H 0.247972 0.661002 0.863327 0.034 Uiso 1 1 calc R U . . .
C01R C 0.66948(14) 0.51103(8) 0.78966(13) 0.0300(5) Uani 1 1 d . . . . .
H5 H 0.722954 0.499776 0.783960 0.045 Uiso 1 1 calc R U . . .
HB H 0.625829 0.481840 0.773579 0.045 Uiso 1 1 calc R U . . .
HC H 0.682996 0.518417 0.838470 0.045 Uiso 1 1 calc R U . . .
C01S C 0.68512(13) 0.42863(9) 0.59778(12) 0.0279(4) Uani 1 1 d . . . . .
H01K H 0.667891 0.466344 0.583647 0.042 Uiso 1 1 calc R U . . .
H01L H 0.730878 0.417462 0.581926 0.042 Uiso 1 1 calc R U . . .
H01M H 0.707563 0.426008 0.648156 0.042 Uiso 1 1 calc R U . . .
C01T C 0.83688(15) 0.64375(9) 0.62807(11) 0.0269(4) Uani 1 1 d . . . . .
H6 H 0.782480 0.624614 0.600743 0.040 Uiso 1 1 calc R U . . .
HD H 0.882936 0.617081 0.651445 0.040 Uiso 1 1 calc R U . . .
HE H 0.854799 0.666501 0.597617 0.040 Uiso 1 1 calc R U . . .
C01U C 1.04415(15) 0.86684(10) 0.53619(11) 0.0306(5) Uani 1 1 d . . . . .
H7 H 1.026474 0.855780 0.486876 0.037 Uiso 1 1 calc R U . . .
C01V C 0.24891(15) 0.33290(8) 0.60820(11) 0.0278(4) Uani 1 1 d . . . . .
H01N H 0.222102 0.337022 0.557960 0.042 Uiso 1 1 calc R U . . .
H01O H 0.234395 0.296931 0.620993 0.042 Uiso 1 1 calc R U . . .
H01P H 0.312642 0.336405 0.624060 0.042 Uiso 1 1 calc R U . . .
C01W C 0.53006(14) 0.80059(9) 0.48454(11) 0.0288(4) Uani 1 1 d . . . . .
H8 H 0.499235 0.785030 0.511626 0.043 Uiso 1 1 calc R U . . .
HF H 0.498347 0.791493 0.435758 0.043 Uiso 1 1 calc R U . . .
HG H 0.533186 0.840287 0.490089 0.043 Uiso 1 1 calc R U . . .
C01X C 0.60642(14) 0.55477(9) 0.66762(11) 0.0282(4) Uani 1 1 d . . . . .
H9 H 0.579633 0.588074 0.642583 0.042 Uiso 1 1 calc R U . . .
HH H 0.564515 0.524637 0.651719 0.042 Uiso 1 1 calc R U . . .
HI H 0.658928 0.545972 0.659040 0.042 Uiso 1 1 calc R U . . .
C01Y C 0.62220(14) 0.71402(9) 0.49514(11) 0.0279(4) Uani 1 1 d . . . . .
H10 H 0.682077 0.699659 0.512565 0.042 Uiso 1 1 calc R U . . .
HJ H 0.594165 0.707866 0.445293 0.042 Uiso 1 1 calc R U . . .
HK H 0.588746 0.695370 0.518088 0.042 Uiso 1 1 calc R U . . .
C01Z C 0.11398(13) 0.68146(8) 0.70617(13) 0.0289(5) Uani 1 1 d . . . . .
H01Z H 0.059153 0.668212 0.710238 0.035 Uiso 1 1 calc R U . . .
C020 C 0.27928(16) 0.57772(11) 0.87658(12) 0.0349(5) Uani 1 1 d . . . . .
H02A H 0.249669 0.543393 0.857275 0.052 Uiso 1 1 calc R U . . .
H02B H 0.293040 0.578663 0.926241 0.052 Uiso 1 1 calc R U . . .
H02C H 0.333583 0.580466 0.868676 0.052 Uiso 1 1 calc R U . . .
C021 C 0.55791(17) 0.83338(10) 0.91937(13) 0.0395(6) Uani 1 1 d . . . . .
H02D H 0.513484 0.829106 0.938914 0.059 Uiso 1 1 calc R U . . .
H02E H 0.585970 0.869114 0.932229 0.059 Uiso 1 1 calc R U . . .
H02F H 0.602142 0.804681 0.937312 0.059 Uiso 1 1 calc R U . . .
C022 C 0.12925(16) 0.62232(12) 0.85130(14) 0.0396(6) Uani 1 1 d . . . . .
H02G H 0.094052 0.655057 0.832787 0.059 Uiso 1 1 calc R U . . .
H02H H 0.141666 0.619128 0.900609 0.059 Uiso 1 1 calc R U . . .
H02I H 0.096830 0.590112 0.827053 0.059 Uiso 1 1 calc R U . . .
C023 C 0.69603(16) 0.90309(9) 0.57612(11) 0.0302(4) Uani 1 1 d . . . . .
H02V H 0.759100 0.901072 0.587207 0.045 Uiso 1 1 calc R U . . .
H02W H 0.680787 0.940002 0.585336 0.045 Uiso 1 1 calc R U . . .
H02X H 0.663784 0.894333 0.527296 0.045 Uiso 1 1 calc R U . . .
C024 C 0.58490(15) 0.83340(9) 0.80840(13) 0.0322(5) Uani 1 1 d . . . . .
H02J H 0.624539 0.802074 0.823290 0.048 Uiso 1 1 calc R U . . .
H02K H 0.618371 0.867125 0.824349 0.048 Uiso 1 1 calc R U . . .
H02L H 0.556375 0.833746 0.757960 0.048 Uiso 1 1 calc R U . . .
C025 C 0.09510(15) 0.68567(10) 0.62778(13) 0.0370(5) Uani 1 1 d . . . . .
H02M H 0.044151 0.709199 0.605120 0.055 Uiso 1 1 calc R U . . .
H02N H 0.083084 0.649268 0.607054 0.055 Uiso 1 1 calc R U . . .
H02O H 0.146207 0.701182 0.621913 0.055 Uiso 1 1 calc R U . . .
C026 C 0.64377(14) 0.63276(11) 0.88363(12) 0.0335(5) Uani 1 1 d . . . . .
H02Y H 0.602233 0.659682 0.854302 0.050 Uiso 1 1 calc R U . . .
HL H 0.657778 0.641445 0.932199 0.050 Uiso 1 1 calc R U . . .
HM H 0.617577 0.596353 0.873333 0.050 Uiso 1 1 calc R U . . .
C027 C 0.63249(15) 0.33022(9) 0.58672(14) 0.0346(5) Uani 1 1 d . . . . .
H02P H 0.657491 0.327298 0.637120 0.052 Uiso 1 1 calc R U . . .
H02Q H 0.676462 0.319322 0.568814 0.052 Uiso 1 1 calc R U . . .
H02R H 0.581331 0.306278 0.567615 0.052 Uiso 1 1 calc R U . . .
C028 C 1.07584(17) 0.42782(10) 0.94926(12) 0.0370(5) Uani 1 1 d . . . . .
H02Z H 1.105386 0.392483 0.961600 0.055 Uiso 1 1 calc R U . . .
HN H 1.026541 0.428933 0.963873 0.055 Uiso 1 1 calc R U . . .
HO H 1.117290 0.456988 0.972353 0.055 Uiso 1 1 calc R U . . .
C029 C 1.11881(17) 0.43781(11) 0.84548(15) 0.0426(6) Uani 1 1 d . . . . .
H02 H 1.157812 0.468151 0.868239 0.064 Uiso 1 1 calc R U . . .
HP H 1.095731 0.443020 0.795400 0.064 Uiso 1 1 calc R U . . .
HQ H 1.151537 0.403500 0.857454 0.064 Uiso 1 1 calc R U . . .
C02A C 0.13694(16) 0.73830(9) 0.74314(17) 0.0422(6) Uani 1 1 d . . . . .
H02S H 0.191706 0.751860 0.741563 0.063 Uiso 1 1 calc R U . . .
H02T H 0.143849 0.734350 0.791291 0.063 Uiso 1 1 calc R U . . .
H02U H 0.089604 0.764151 0.719657 0.063 Uiso 1 1 calc R U . . .
C02B C 1.13680(17) 0.84349(17) 0.57607(15) 0.0585(9) Uani 1 1 d . . . . .
H11 H 1.155901 0.852457 0.625108 0.088 Uiso 1 1 calc R U . . .
HR H 1.177709 0.859379 0.557941 0.088 Uiso 1 1 calc R U . . .
HS H 1.135565 0.803814 0.570450 0.088 Uiso 1 1 calc R U . . .
C02C C 1.0421(3) 0.92981(14) 0.5375(2) 0.0784(12) Uani 1 1 d . . . . .
H12 H 0.981271 0.942409 0.516026 0.118 Uiso 1 1 calc R U . . .
HT H 1.075564 0.944375 0.511913 0.118 Uiso 1 1 calc R U . . .
HU H 1.068013 0.942558 0.585337 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 N2 1.6017(15) . ?
P2 C00D 1.8260(19) . ?
P2 C00H 1.7647(18) . ?
P2 C01E 1.8288(19) . ?
P002 N00B 1.6000(16) . ?
P002 C00J 1.7641(19) . ?
P002 C014 1.8283(19) . ?
P002 C01L 1.8292(19) . ?
P003 N007 1.6048(16) . ?
P003 C00N 1.7639(18) . ?
P003 C013 1.8222(19) . ?
P003 C01A 1.8350(19) . ?
P1 N1 1.6015(16) . ?
P1 C00P 1.7645(19) . ?
P1 C01Q 1.830(2) . ?
P1 C01Z 1.827(2) . ?
Al05 N007 2.2002(17) . ?
Al05 N00B 2.1892(17) . ?
Al05 N00C 1.9384(16) . ?
Al05 C016 1.979(2) . ?
Al05 C01T 1.981(2) . ?
Al1 N3 1.9393(16) . ?
Al1 N2 2.1989(16) . ?
Al1 N1 2.2238(16) . ?
Al1 C1 1.982(2) . ?
Al1 C2 1.976(2) . ?
N007 C00S 1.428(2) . ?
N3 C00H 1.364(2) . ?
N3 C00P 1.362(2) . ?
N2 C00E 1.437(2) . ?
N1 C00R 1.431(2) . ?
N00B C00K 1.434(2) . ?
N00C C00J 1.364(2) . ?
N00C C00N 1.369(2) . ?
C00D H00D 0.9800 . ?
C00D C01I 1.533(3) . ?
C00D C01N 1.534(3) . ?
C00E C00T 1.400(3) . ?
C00E C00V 1.392(3) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.397(2) . ?
C00F C00I 1.401(3) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.396(3) . ?
C00G C00M 1.400(3) . ?
C00I H00I 0.9300 . ?
C00I C00P 1.394(2) . ?
C00K C012 1.394(3) . ?
C00K C01O 1.396(3) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.388(3) . ?
C00L C00S 1.407(3) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.391(2) . ?
C00O H00O 0.9300 . ?
C00O C00U 1.400(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.394(3) . ?
C00Q C00X 1.394(3) . ?
C00R C015 1.401(3) . ?
C00R C01F 1.396(3) . ?
C00S C010 1.392(3) . ?
C00T H00T 0.9300 . ?
C00T C011 1.391(3) . ?
C00U C00Y 1.390(3) . ?
C00U C01J 1.527(3) . ?
C00V H00V 0.9300 . ?
C00W H00A 0.9600 . ?
C00W H00B 0.9600 . ?
C00W H00C 0.9600 . ?
C00W C01E 1.522(3) . ?
C00X C011 1.399(3) . ?
C00X C01B 1.519(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.399(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C018 1.386(3) . ?
C00Z C01F 1.396(3) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C01K 1.393(3) . ?
C013 H013 0.9800 . ?
C013 C01R 1.531(3) . ?
C013 C01X 1.530(3) . ?
C014 H014 0.9800 . ?
C014 C01W 1.531(3) . ?
C014 C01Y 1.534(3) . ?
C015 H015 0.9300 . ?
C015 C017 1.389(3) . ?
C016 H01R 0.9600 . ?
C016 H01S 0.9600 . ?
C016 H01T 0.9600 . ?
C017 H017 0.9300 . ?
C017 C018 1.402(3) . ?
C018 C01G 1.523(3) . ?
C019 H01U 0.9600 . ?
C019 H01V 0.9600 . ?
C019 H01W 0.9600 . ?
C019 C01L 1.532(3) . ?
C01A H01X 0.9800 . ?
C01A C01M 1.531(3) . ?
C01A C026 1.529(3) . ?
C01B H01B 0.9800 . ?
C01B C01S 1.527(3) . ?
C01B C027 1.534(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C01D C01H 1.396(3) . ?
C01D C01K 1.389(3) . ?
C01D C01U 1.523(3) . ?
C01E H01E 0.9800 . ?
C01E C01V 1.533(3) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9800 . ?
C01G C021 1.520(3) . ?
C01G C024 1.530(3) . ?
C01H H01Y 0.9300 . ?
C01H C01O 1.386(3) . ?
C01I H01A 0.9600 . ?
C01I H01C 0.9600 . ?
C01I H01D 0.9600 . ?
C01J H01 0.9800 . ?
C01J C028 1.522(3) . ?
C01J C029 1.527(3) . ?
C01K H1 0.9300 . ?
C01L H2 0.9800 . ?
C01L C023 1.533(3) . ?
C01M H3 0.9600 . ?
C01M H 0.9600 . ?
C01M HA 0.9600 . ?
C01N H01H 0.9600 . ?
C01N H01I 0.9600 . ?
C01N H01J 0.9600 . ?
C01O H4 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C01Q H01Q 0.9800 . ?
C01Q C020 1.531(3) . ?
C01Q C022 1.542(3) . ?
C01R H5 0.9600 . ?
C01R HB 0.9600 . ?
C01R HC 0.9600 . ?
C01S H01K 0.9600 . ?
C01S H01L 0.9600 . ?
C01S H01M 0.9600 . ?
C01T H6 0.9600 . ?
C01T HD 0.9600 . ?
C01T HE 0.9600 . ?
C01U H7 0.9800 . ?
C01U C02B 1.514(4) . ?
C01U C02C 1.515(4) . ?
C01V H01N 0.9600 . ?
C01V H01O 0.9600 . ?
C01V H01P 0.9600 . ?
C01W H8 0.9600 . ?
C01W HF 0.9600 . ?
C01W HG 0.9600 . ?
C01X H9 0.9600 . ?
C01X HH 0.9600 . ?
C01X HI 0.9600 . ?
C01Y H10 0.9600 . ?
C01Y HJ 0.9600 . ?
C01Y HK 0.9600 . ?
C01Z H01Z 0.9800 . ?
C01Z C025 1.527(4) . ?
C01Z C02A 1.538(3) . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C021 H02F 0.9600 . ?
C022 H02G 0.9600 . ?
C022 H02H 0.9600 . ?
C022 H02I 0.9600 . ?
C023 H02V 0.9600 . ?
C023 H02W 0.9600 . ?
C023 H02X 0.9600 . ?
C024 H02J 0.9600 . ?
C024 H02K 0.9600 . ?
C024 H02L 0.9600 . ?
C025 H02M 0.9600 . ?
C025 H02N 0.9600 . ?
C025 H02O 0.9600 . ?
C026 H02Y 0.9600 . ?
C026 HL 0.9600 . ?
C026 HM 0.9600 . ?
C027 H02P 0.9600 . ?
C027 H02Q 0.9600 . ?
C027 H02R 0.9600 . ?
C028 H02Z 0.9600 . ?
C028 HN 0.9600 . ?
C028 HO 0.9600 . ?
C029 H02 0.9600 . ?
C029 HP 0.9600 . ?
C029 HQ 0.9600 . ?
C02A H02S 0.9600 . ?
C02A H02T 0.9600 . ?
C02A H02U 0.9600 . ?
C02B H11 0.9600 . ?
C02B HR 0.9600 . ?
C02B HS 0.9600 . ?
C02C H12 0.9600 . ?
C02C HT 0.9600 . ?
C02C HU 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 P2 C00D 115.26(8) . . ?
N2 P2 C00H 101.69(8) . . ?
N2 P2 C01E 117.62(8) . . ?
C00D P2 C01E 106.93(9) . . ?
C00H P2 C00D 109.26(8) . . ?
C00H P2 C01E 105.29(9) . . ?
N00B P002 C00J 101.62(8) . . ?
N00B P002 C014 115.60(9) . . ?
N00B P002 C01L 116.70(9) . . ?
C00J P002 C014 108.49(9) . . ?
C00J P002 C01L 106.72(9) . . ?
C014 P002 C01L 107.01(9) . . ?
N007 P003 C00N 101.55(8) . . ?
N007 P003 C013 117.07(9) . . ?
N007 P003 C01A 114.70(9) . . ?
C00N P003 C013 106.15(9) . . ?
C00N P003 C01A 109.76(9) . . ?
C013 P003 C01A 107.05(9) . . ?
N1 P1 C00P 101.53(8) . . ?
N1 P1 C01Q 114.45(9) . . ?
N1 P1 C01Z 117.64(9) . . ?
C00P P1 C01Q 109.93(9) . . ?
C00P P1 C01Z 105.69(9) . . ?
C01Z P1 C01Q 107.00(11) . . ?
N00B Al05 N007 160.05(6) . . ?
N00C Al05 N007 80.13(6) . . ?
N00C Al05 N00B 79.96(6) . . ?
N00C Al05 C016 118.53(8) . . ?
N00C Al05 C01T 120.99(8) . . ?
C016 Al05 N007 95.41(8) . . ?
C016 Al05 N00B 95.13(8) . . ?
C016 Al05 C01T 120.48(9) . . ?
C01T Al05 N007 94.43(8) . . ?
C01T Al05 N00B 94.75(8) . . ?
N3 Al1 N2 80.41(6) . . ?
N3 Al1 N1 79.57(6) . . ?
N3 Al1 C1 115.38(8) . . ?
N3 Al1 C2 121.34(8) . . ?
N2 Al1 N1 159.92(6) . . ?
C1 Al1 N2 93.76(7) . . ?
C1 Al1 N1 96.20(7) . . ?
C2 Al1 N2 95.72(8) . . ?
C2 Al1 N1 93.32(8) . . ?
C2 Al1 C1 123.28(9) . . ?
P003 N007 Al05 116.65(8) . . ?
C00S N007 P003 118.89(13) . . ?
C00S N007 Al05 124.30(12) . . ?
C00H N3 Al1 126.35(12) . . ?
C00P N3 Al1 126.83(12) . . ?
C00P N3 C00H 106.69(14) . . ?
P2 N2 Al1 116.20(8) . . ?
C00E N2 P2 119.24(12) . . ?
C00E N2 Al1 123.43(11) . . ?
P1 N1 Al1 116.13(8) . . ?
C00R N1 P1 118.90(12) . . ?
C00R N1 Al1 124.19(12) . . ?
P002 N00B Al05 116.52(9) . . ?
C00K N00B P002 119.07(13) . . ?
C00K N00B Al05 123.61(12) . . ?
C00J N00C Al05 126.85(13) . . ?
C00J N00C C00N 106.52(15) . . ?
C00N N00C Al05 126.60(12) . . ?
P2 C00D H00D 108.0 . . ?
C01I C00D P2 112.69(13) . . ?
C01I C00D H00D 108.0 . . ?
C01I C00D C01N 110.74(15) . . ?
C01N C00D P2 109.36(13) . . ?
C01N C00D H00D 108.0 . . ?
C00T C00E N2 120.65(17) . . ?
C00V C00E N2 121.98(16) . . ?
C00V C00E C00T 117.35(17) . . ?
C00H C00F H00F 126.9 . . ?
C00H C00F C00I 106.29(16) . . ?
C00I C00F H00F 126.9 . . ?
C00J C00G H00G 126.7 . . ?
C00J C00G C00M 106.54(16) . . ?
C00M C00G H00G 126.7 . . ?
N3 C00H P2 114.36(13) . . ?
N3 C00H C00F 110.24(15) . . ?
C00F C00H P2 135.34(14) . . ?
C00F C00I H00I 126.8 . . ?
C00P C00I C00F 106.39(16) . . ?
C00P C00I H00I 126.8 . . ?
N00C C00J P002 113.71(13) . . ?
N00C C00J C00G 110.18(16) . . ?
C00G C00J P002 136.11(14) . . ?
C012 C00K N00B 121.92(17) . . ?
C012 C00K C01O 117.53(17) . . ?
C01O C00K N00B 120.54(17) . . ?
C00O C00L H00L 119.5 . . ?
C00O C00L C00S 121.04(17) . . ?
C00S C00L H00L 119.5 . . ?
C00G C00M H00M 126.8 . . ?
C00N C00M C00G 106.39(16) . . ?
C00N C00M H00M 126.8 . . ?
N00C C00N P003 114.35(13) . . ?
N00C C00N C00M 110.37(16) . . ?
C00M C00N P003 135.00(14) . . ?
C00L C00O H00O 119.1 . . ?
C00L C00O C00U 121.86(18) . . ?
C00U C00O H00O 119.1 . . ?
N3 C00P P1 114.58(13) . . ?
N3 C00P C00I 110.38(16) . . ?
C00I C00P P1 134.99(14) . . ?
C00V C00Q H00Q 119.3 . . ?
C00X C00Q H00Q 119.3 . . ?
C00X C00Q C00V 121.48(18) . . ?
C015 C00R N1 121.23(17) . . ?
C01F C00R N1 121.52(17) . . ?
C01F C00R C015 117.25(17) . . ?
C00L C00S N007 120.29(17) . . ?
C010 C00S N007 122.75(17) . . ?
C010 C00S C00L 116.96(17) . . ?
C00E C00T H00T 119.5 . . ?
C011 C00T C00E 121.00(17) . . ?
C011 C00T H00T 119.5 . . ?
C00O C00U C01J 119.40(18) . . ?
C00Y C00U C00O 117.09(17) . . ?
C00Y C00U C01J 123.50(18) . . ?
C00E C00V C00Q 121.46(17) . . ?
C00E C00V H00V 119.3 . . ?
C00Q C00V H00V 119.3 . . ?
H00A C00W H00B 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
C01E C00W H00A 109.5 . . ?
C01E C00W H00B 109.5 . . ?
C01E C00W H00C 109.5 . . ?
C00Q C00X C011 116.93(17) . . ?
C00Q C00X C01B 120.06(17) . . ?
C011 C00X C01B 122.93(17) . . ?
C00U C00Y H00Y 119.4 . . ?
C00U C00Y C010 121.28(18) . . ?
C010 C00Y H00Y 119.4 . . ?
C018 C00Z H00Z 119.1 . . ?
C018 C00Z C01F 121.80(19) . . ?
C01F C00Z H00Z 119.1 . . ?
C00S C010 C00Y 121.69(18) . . ?
C00S C010 H010 119.2 . . ?
C00Y C010 H010 119.2 . . ?
C00T C011 C00X 121.78(17) . . ?
C00T C011 H011 119.1 . . ?
C00X C011 H011 119.1 . . ?
C00K C012 H012 119.6 . . ?
C01K C012 C00K 120.85(18) . . ?
C01K C012 H012 119.6 . . ?
P003 C013 H013 107.2 . . ?
C01R C013 P003 112.54(14) . . ?
C01R C013 H013 107.2 . . ?
C01X C013 P003 109.69(14) . . ?
C01X C013 H013 107.2 . . ?
C01X C013 C01R 112.56(17) . . ?
P002 C014 H014 108.0 . . ?
C01W C014 P002 112.58(14) . . ?
C01W C014 H014 108.0 . . ?
C01W C014 C01Y 110.76(17) . . ?
C01Y C014 P002 109.24(14) . . ?
C01Y C014 H014 108.0 . . ?
C00R C015 H015 119.6 . . ?
C017 C015 C00R 120.84(18) . . ?
C017 C015 H015 119.6 . . ?
Al05 C016 H01R 109.5 . . ?
Al05 C016 H01S 109.5 . . ?
Al05 C016 H01T 109.5 . . ?
H01R C016 H01S 109.5 . . ?
H01R C016 H01T 109.5 . . ?
H01S C016 H01T 109.5 . . ?
C015 C017 H017 119.0 . . ?
C015 C017 C018 122.01(19) . . ?
C018 C017 H017 119.0 . . ?
C00Z C018 C017 116.76(18) . . ?
C00Z C018 C01G 122.84(18) . . ?
C017 C018 C01G 120.38(18) . . ?
H01U C019 H01V 109.5 . . ?
H01U C019 H01W 109.5 . . ?
H01V C019 H01W 109.5 . . ?
C01L C019 H01U 109.5 . . ?
C01L C019 H01V 109.5 . . ?
C01L C019 H01W 109.5 . . ?
P003 C01A H01X 107.8 . . ?
C01M C01A P003 108.93(14) . . ?
C01M C01A H01X 107.8 . . ?
C026 C01A P003 112.84(14) . . ?
C026 C01A H01X 107.8 . . ?
C026 C01A C01M 111.35(17) . . ?
C00X C01B H01B 107.7 . . ?
C00X C01B C01S 110.78(16) . . ?
C00X C01B C027 113.64(17) . . ?
C01S C01B H01B 107.7 . . ?
C01S C01B C027 109.20(17) . . ?
C027 C01B H01B 107.7 . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01H C01D C01U 121.80(18) . . ?
C01K C01D C01H 116.93(18) . . ?
C01K C01D C01U 121.24(18) . . ?
P2 C01E H01E 107.1 . . ?
C00W C01E P2 109.60(13) . . ?
C00W C01E H01E 107.1 . . ?
C00W C01E C01V 112.50(16) . . ?
C01V C01E P2 112.97(14) . . ?
C01V C01E H01E 107.1 . . ?
C00R C01F H01F 119.4 . . ?
C00Z C01F C00R 121.27(19) . . ?
C00Z C01F H01F 119.4 . . ?
C018 C01G H01G 107.2 . . ?
C018 C01G C024 110.97(17) . . ?
C021 C01G C018 114.24(18) . . ?
C021 C01G H01G 107.2 . . ?
C021 C01G C024 109.70(19) . . ?
C024 C01G H01G 107.2 . . ?
C01D C01H H01Y 119.2 . . ?
C01O C01H C01D 121.67(19) . . ?
C01O C01H H01Y 119.2 . . ?
C00D C01I H01A 109.5 . . ?
C00D C01I H01C 109.5 . . ?
C00D C01I H01D 109.5 . . ?
H01A C01I H01C 109.5 . . ?
H01A C01I H01D 109.5 . . ?
H01C C01I H01D 109.5 . . ?
C00U C01J H01 106.8 . . ?
C028 C01J C00U 113.95(18) . . ?
C028 C01J H01 106.8 . . ?
C028 C01J C029 110.78(19) . . ?
C029 C01J C00U 111.28(17) . . ?
C029 C01J H01 106.8 . . ?
C012 C01K H1 119.1 . . ?
C01D C01K C012 121.85(18) . . ?
C01D C01K H1 119.1 . . ?
P002 C01L H2 106.9 . . ?
C019 C01L P002 109.49(13) . . ?
C019 C01L H2 106.9 . . ?
C019 C01L C023 112.11(16) . . ?
C023 C01L P002 114.09(14) . . ?
C023 C01L H2 106.9 . . ?
C01A C01M H3 109.5 . . ?
C01A C01M H 109.5 . . ?
C01A C01M HA 109.5 . . ?
H3 C01M H 109.5 . . ?
H3 C01M HA 109.5 . . ?
H C01M HA 109.5 . . ?
C00D C01N H01H 109.5 . . ?
C00D C01N H01I 109.5 . . ?
C00D C01N H01J 109.5 . . ?
H01H C01N H01I 109.5 . . ?
H01H C01N H01J 109.5 . . ?
H01I C01N H01J 109.5 . . ?
C00K C01O H4 119.4 . . ?
C01H C01O C00K 121.15(18) . . ?
C01H C01O H4 119.4 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C01Q H01Q 108.0 . . ?
C020 C01Q P1 109.84(15) . . ?
C020 C01Q H01Q 108.0 . . ?
C020 C01Q C022 110.4(2) . . ?
C022 C01Q P1 112.48(16) . . ?
C022 C01Q H01Q 108.0 . . ?
C013 C01R H5 109.5 . . ?
C013 C01R HB 109.5 . . ?
C013 C01R HC 109.5 . . ?
H5 C01R HB 109.5 . . ?
H5 C01R HC 109.5 . . ?
HB C01R HC 109.5 . . ?
C01B C01S H01K 109.5 . . ?
C01B C01S H01L 109.5 . . ?
C01B C01S H01M 109.5 . . ?
H01K C01S H01L 109.5 . . ?
H01K C01S H01M 109.5 . . ?
H01L C01S H01M 109.5 . . ?
Al05 C01T H6 109.5 . . ?
Al05 C01T HD 109.5 . . ?
Al05 C01T HE 109.5 . . ?
H6 C01T HD 109.5 . . ?
H6 C01T HE 109.5 . . ?
HD C01T HE 109.5 . . ?
C01D C01U H7 106.9 . . ?
C02B C01U C01D 111.18(19) . . ?
C02B C01U H7 106.9 . . ?
C02B C01U C02C 112.7(3) . . ?
C02C C01U C01D 112.0(2) . . ?
C02C C01U H7 106.9 . . ?
C01E C01V H01N 109.5 . . ?
C01E C01V H01O 109.5 . . ?
C01E C01V H01P 109.5 . . ?
H01N C01V H01O 109.5 . . ?
H01N C01V H01P 109.5 . . ?
H01O C01V H01P 109.5 . . ?
C014 C01W H8 109.5 . . ?
C014 C01W HF 109.5 . . ?
C014 C01W HG 109.5 . . ?
H8 C01W HF 109.5 . . ?
H8 C01W HG 109.5 . . ?
HF C01W HG 109.5 . . ?
C013 C01X H9 109.5 . . ?
C013 C01X HH 109.5 . . ?
C013 C01X HI 109.5 . . ?
H9 C01X HH 109.5 . . ?
H9 C01X HI 109.5 . . ?
HH C01X HI 109.5 . . ?
C014 C01Y H10 109.5 . . ?
C014 C01Y HJ 109.5 . . ?
C014 C01Y HK 109.5 . . ?
H10 C01Y HJ 109.5 . . ?
H10 C01Y HK 109.5 . . ?
HJ C01Y HK 109.5 . . ?
P1 C01Z H01Z 107.4 . . ?
C025 C01Z P1 109.98(15) . . ?
C025 C01Z H01Z 107.4 . . ?
C025 C01Z C02A 112.1(2) . . ?
C02A C01Z P1 112.35(16) . . ?
C02A C01Z H01Z 107.4 . . ?
C01Q C020 H02A 109.5 . . ?
C01Q C020 H02B 109.5 . . ?
C01Q C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01G C021 H02D 109.5 . . ?
C01G C021 H02E 109.5 . . ?
C01G C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01Q C022 H02G 109.5 . . ?
C01Q C022 H02H 109.5 . . ?
C01Q C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C01L C023 H02V 109.5 . . ?
C01L C023 H02W 109.5 . . ?
C01L C023 H02X 109.5 . . ?
H02V C023 H02W 109.5 . . ?
H02V C023 H02X 109.5 . . ?
H02W C023 H02X 109.5 . . ?
C01G C024 H02J 109.5 . . ?
C01G C024 H02K 109.5 . . ?
C01G C024 H02L 109.5 . . ?
H02J C024 H02K 109.5 . . ?
H02J C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?
C01Z C025 H02M 109.5 . . ?
C01Z C025 H02N 109.5 . . ?
C01Z C025 H02O 109.5 . . ?
H02M C025 H02N 109.5 . . ?
H02M C025 H02O 109.5 . . ?
H02N C025 H02O 109.5 . . ?
C01A C026 H02Y 109.5 . . ?
C01A C026 HL 109.5 . . ?
C01A C026 HM 109.5 . . ?
H02Y C026 HL 109.5 . . ?
H02Y C026 HM 109.5 . . ?
HL C026 HM 109.5 . . ?
C01B C027 H02P 109.5 . . ?
C01B C027 H02Q 109.5 . . ?
C01B C027 H02R 109.5 . . ?
H02P C027 H02Q 109.5 . . ?
H02P C027 H02R 109.5 . . ?
H02Q C027 H02R 109.5 . . ?
C01J C028 H02Z 109.5 . . ?
C01J C028 HN 109.5 . . ?
C01J C028 HO 109.5 . . ?
H02Z C028 HN 109.5 . . ?
H02Z C028 HO 109.5 . . ?
HN C028 HO 109.5 . . ?
C01J C029 H02 109.5 . . ?
C01J C029 HP 109.5 . . ?
C01J C029 HQ 109.5 . . ?
H02 C029 HP 109.5 . . ?
H02 C029 HQ 109.5 . . ?
HP C029 HQ 109.5 . . ?
C01Z C02A H02S 109.5 . . ?
C01Z C02A H02T 109.5 . . ?
C01Z C02A H02U 109.5 . . ?
H02S C02A H02T 109.5 . . ?
H02S C02A H02U 109.5 . . ?
H02T C02A H02U 109.5 . . ?
C01U C02B H11 109.5 . . ?
C01U C02B HR 109.5 . . ?
C01U C02B HS 109.5 . . ?
H11 C02B HR 109.5 . . ?
H11 C02B HS 109.5 . . ?
HR C02B HS 109.5 . . ?
C01U C02C H12 109.5 . . ?
C01U C02C HT 109.5 . . ?
C01U C02C HU 109.5 . . ?
H12 C02C HT 109.5 . . ?
H12 C02C HU 109.5 . . ?
HT C02C HU 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
P2 N2 C00E C00T -103.78(18) . . . . ?
P2 N2 C00E C00V 77.9(2) . . . . ?
P002 N00B C00K C012 -75.5(2) . . . . ?
P002 N00B C00K C01O 105.70(19) . . . . ?
P003 N007 C00S C00L 106.33(18) . . . . ?
P003 N007 C00S C010 -74.0(2) . . . . ?
P1 N1 C00R C015 -98.83(19) . . . . ?
P1 N1 C00R C01F 81.8(2) . . . . ?
Al05 N007 C00S C00L -78.3(2) . . . . ?
Al05 N007 C00S C010 101.36(19) . . . . ?
Al05 N00B C00K C012 93.94(19) . . . . ?
Al05 N00B C00K C01O -84.9(2) . . . . ?
Al05 N00C C00J P002 -2.1(2) . . . . ?
Al05 N00C C00J C00G 177.62(13) . . . . ?
Al05 N00C C00N P003 -2.7(2) . . . . ?
Al05 N00C C00N C00M -177.65(13) . . . . ?
Al1 N3 C00H P2 -1.9(2) . . . . ?
Al1 N3 C00H C00F 175.77(12) . . . . ?
Al1 N3 C00P P1 6.2(2) . . . . ?
Al1 N3 C00P C00I -175.96(13) . . . . ?
Al1 N2 C00E C00T 88.84(19) . . . . ?
Al1 N2 C00E C00V -89.48(19) . . . . ?
Al1 N1 C00R C015 91.68(19) . . . . ?
Al1 N1 C00R C01F -87.7(2) . . . . ?
N007 P003 C00N N00C -3.91(15) . . . . ?
N007 P003 C00N C00M 169.35(19) . . . . ?
N007 P003 C013 C01R 72.16(17) . . . . ?
N007 P003 C013 C01X -53.98(16) . . . . ?
N007 P003 C01A C01M 58.32(15) . . . . ?
N007 P003 C01A C026 -177.48(15) . . . . ?
N007 C00S C010 C00Y 177.20(17) . . . . ?
N2 P2 C00D C01I 178.43(13) . . . . ?
N2 P2 C00D C01N -57.95(15) . . . . ?
N2 P2 C00H N3 7.95(15) . . . . ?
N2 P2 C00H C00F -168.90(19) . . . . ?
N2 P2 C01E C00W 50.57(16) . . . . ?
N2 P2 C01E C01V -75.74(16) . . . . ?
N2 C00E C00T C011 -178.44(17) . . . . ?
N2 C00E C00V C00Q 178.40(17) . . . . ?
N1 P1 C00P N3 3.48(16) . . . . ?
N1 P1 C00P C00I -173.7(2) . . . . ?
N1 P1 C01Q C020 -56.51(17) . . . . ?
N1 P1 C01Q C022 -179.89(16) . . . . ?
N1 P1 C01Z C025 50.32(17) . . . . ?
N1 P1 C01Z C02A -75.3(2) . . . . ?
N1 C00R C015 C017 177.45(17) . . . . ?
N1 C00R C01F C00Z -178.03(17) . . . . ?
N00B P002 C00J N00C -6.56(15) . . . . ?
N00B P002 C00J C00G 173.8(2) . . . . ?
N00B P002 C014 C01W -177.82(14) . . . . ?
N00B P002 C014 C01Y 58.69(17) . . . . ?
N00B P002 C01L C019 -51.05(16) . . . . ?
N00B P002 C01L C023 75.51(16) . . . . ?
N00B C00K C012 C01K 179.48(18) . . . . ?
N00B C00K C01O C01H -179.35(19) . . . . ?
C00D P2 N2 Al1 107.68(10) . . . . ?
C00D P2 N2 C00E -60.60(16) . . . . ?
C00D P2 C00H N3 -114.33(14) . . . . ?
C00D P2 C00H C00F 68.8(2) . . . . ?
C00D P2 C01E C00W -177.92(13) . . . . ?
C00D P2 C01E C01V 55.76(16) . . . . ?
C00E C00T C011 C00X 0.5(3) . . . . ?
C00F C00I C00P P1 177.35(16) . . . . ?
C00F C00I C00P N3 0.1(2) . . . . ?
C00G C00M C00N P003 -173.64(16) . . . . ?
C00G C00M C00N N00C -0.2(2) . . . . ?
C00H P2 N2 Al1 -10.37(11) . . . . ?
C00H P2 N2 C00E -178.65(14) . . . . ?
C00H P2 C00D C01I -67.85(15) . . . . ?
C00H P2 C00D C01N 55.77(15) . . . . ?
C00H P2 C01E C00W -61.78(15) . . . . ?
C00H P2 C01E C01V 171.91(14) . . . . ?
C00H N3 C00P P1 -177.67(12) . . . . ?
C00H N3 C00P C00I 0.2(2) . . . . ?
C00H C00F C00I C00P -0.3(2) . . . . ?
C00I C00F C00H P2 177.42(16) . . . . ?
C00I C00F C00H N3 0.5(2) . . . . ?
C00J P002 N00B Al05 11.54(11) . . . . ?
C00J P002 N00B C00K -178.30(14) . . . . ?
C00J P002 C014 C01W 68.87(16) . . . . ?
C00J P002 C014 C01Y -54.62(16) . . . . ?
C00J P002 C01L C019 61.69(15) . . . . ?
C00J P002 C01L C023 -171.75(14) . . . . ?
C00J N00C C00N P003 175.25(12) . . . . ?
C00J N00C C00N C00M 0.3(2) . . . . ?
C00J C00G C00M C00N 0.0(2) . . . . ?
C00K C012 C01K C01D 0.7(3) . . . . ?
C00L C00O C00U C00Y -1.3(3) . . . . ?
C00L C00O C00U C01J 178.72(17) . . . . ?
C00L C00S C010 C00Y -3.1(3) . . . . ?
C00M C00G C00J P002 179.87(16) . . . . ?
C00M C00G C00J N00C 0.2(2) . . . . ?
C00N P003 N007 Al05 8.02(11) . . . . ?
C00N P003 N007 C00S -176.30(14) . . . . ?
C00N P003 C013 C01R -175.38(15) . . . . ?
C00N P003 C013 C01X 58.48(15) . . . . ?
C00N P003 C01A C01M -55.22(15) . . . . ?
C00N P003 C01A C026 68.98(17) . . . . ?
C00N N00C C00J P002 179.93(12) . . . . ?
C00N N00C C00J C00G -0.3(2) . . . . ?
C00O C00L C00S N007 -178.01(17) . . . . ?
C00O C00L C00S C010 2.3(3) . . . . ?
C00O C00U C00Y C010 0.5(3) . . . . ?
C00O C00U C01J C028 -162.47(19) . . . . ?
C00O C00U C01J C029 71.4(3) . . . . ?
C00P P1 N1 Al1 -9.93(11) . . . . ?
C00P P1 N1 C00R 179.75(14) . . . . ?
C00P P1 C01Q C020 56.96(16) . . . . ?
C00P P1 C01Q C022 -66.42(19) . . . . ?
C00P P1 C01Z C025 -62.10(16) . . . . ?
C00P P1 C01Z C02A 172.30(17) . . . . ?
C00P N3 C00H P2 -178.07(12) . . . . ?
C00P N3 C00H C00F -0.4(2) . . . . ?
C00Q C00X C011 C00T -1.0(3) . . . . ?
C00Q C00X C01B C01S 98.9(2) . . . . ?
C00Q C00X C01B C027 -137.7(2) . . . . ?
C00R C015 C017 C018 1.6(3) . . . . ?
C00S C00L C00O C00U -0.1(3) . . . . ?
C00T C00E C00V C00Q 0.0(3) . . . . ?
C00U C00Y C010 C00S 1.7(3) . . . . ?
C00V C00E C00T C011 0.0(3) . . . . ?
C00V C00Q C00X C011 1.0(3) . . . . ?
C00V C00Q C00X C01B -175.89(17) . . . . ?
C00X C00Q C00V C00E -0.5(3) . . . . ?
C00Y C00U C01J C028 17.6(3) . . . . ?
C00Y C00U C01J C029 -108.5(2) . . . . ?
C00Z C018 C01G C021 -14.9(3) . . . . ?
C00Z C018 C01G C024 109.7(2) . . . . ?
C011 C00X C01B C01S -77.7(2) . . . . ?
C011 C00X C01B C027 45.6(3) . . . . ?
C012 C00K C01O C01H 1.8(3) . . . . ?
C013 P003 N007 Al05 123.05(10) . . . . ?
C013 P003 N007 C00S -61.27(17) . . . . ?
C013 P003 C00N N00C -126.78(14) . . . . ?
C013 P003 C00N C00M 46.5(2) . . . . ?
C013 P003 C01A C01M -170.00(13) . . . . ?
C013 P003 C01A C026 -45.80(18) . . . . ?
C014 P002 N00B Al05 -105.70(10) . . . . ?
C014 P002 N00B C00K 64.47(17) . . . . ?
C014 P002 C00J N00C 115.71(14) . . . . ?
C014 P002 C00J C00G -63.9(2) . . . . ?
C014 P002 C01L C019 177.68(14) . . . . ?
C014 P002 C01L C023 -55.76(16) . . . . ?
C015 C00R C01F C00Z 2.6(3) . . . . ?
C015 C017 C018 C00Z 0.6(3) . . . . ?
C015 C017 C018 C01G 179.41(18) . . . . ?
C017 C018 C01G C021 166.33(19) . . . . ?
C017 C018 C01G C024 -69.0(2) . . . . ?
C018 C00Z C01F C00R -0.4(3) . . . . ?
C01A P003 N007 Al05 -110.26(10) . . . . ?
C01A P003 N007 C00S 65.42(16) . . . . ?
C01A P003 C00N N00C 117.87(14) . . . . ?
C01A P003 C00N C00M -68.9(2) . . . . ?
C01A P003 C013 C01R -58.19(17) . . . . ?
C01A P003 C013 C01X 175.67(13) . . . . ?
C01B C00X C011 C00T 175.77(18) . . . . ?
C01D C01H C01O C00K -0.9(3) . . . . ?
C01E P2 N2 Al1 -124.71(9) . . . . ?
C01E P2 N2 C00E 67.01(16) . . . . ?
C01E P2 C00D C01I 45.62(16) . . . . ?
C01E P2 C00D C01N 169.24(13) . . . . ?
C01E P2 C00H N3 131.14(13) . . . . ?
C01E P2 C00H C00F -45.7(2) . . . . ?
C01F C00R C015 C017 -3.2(3) . . . . ?
C01F C00Z C018 C017 -1.2(3) . . . . ?
C01F C00Z C018 C01G -179.97(18) . . . . ?
C01H C01D C01K C012 0.3(3) . . . . ?
C01H C01D C01U C02B 69.3(3) . . . . ?
C01H C01D C01U C02C -57.8(3) . . . . ?
C01J C00U C00Y C010 -179.53(18) . . . . ?
C01K C01D C01H C01O -0.2(3) . . . . ?
C01K C01D C01U C02B -108.8(3) . . . . ?
C01K C01D C01U C02C 124.2(3) . . . . ?
C01L P002 N00B Al05 127.15(10) . . . . ?
C01L P002 N00B C00K -62.68(17) . . . . ?
C01L P002 C00J N00C -129.29(13) . . . . ?
C01L P002 C00J C00G 51.1(2) . . . . ?
C01L P002 C014 C01W -45.94(17) . . . . ?
C01L P002 C014 C01Y -169.43(14) . . . . ?
C01O C00K C012 C01K -1.7(3) . . . . ?
C01Q P1 N1 Al1 108.42(11) . . . . ?
C01Q P1 N1 C00R -61.90(17) . . . . ?
C01Q P1 C00P N3 -118.07(15) . . . . ?
C01Q P1 C00P C00I 64.7(2) . . . . ?
C01Q P1 C01Z C025 -179.24(14) . . . . ?
C01Q P1 C01Z C02A 55.16(19) . . . . ?
C01U C01D C01H C01O -178.3(2) . . . . ?
C01U C01D C01K C012 178.4(2) . . . . ?
C01Z P1 N1 Al1 -124.66(10) . . . . ?
C01Z P1 N1 C00R 65.01(17) . . . . ?
C01Z P1 C00P N3 126.78(15) . . . . ?
C01Z P1 C00P C00I -50.4(2) . . . . ?
C01Z P1 C01Q C020 171.27(14) . . . . ?
C01Z P1 C01Q C022 47.89(19) . . . . ?


_olex2_exptl_crystal_mounting_method 'Mounted on a MiTeGen spoon at 100 K'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.394
_oxdiff_exptl_absorpt_empirical_full_min 0.867
####################################################################### 
# 
# 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_ph16061
_database_code_depnum_ccdc_archive 'CCDC 2067397'
loop_
_audit_author_name
_audit_author_address
'Christopher Forfar'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'LGaCl2 (Dipp)'
_chemical_formula_moiety         'C40 H64 Cl2 Ga N3 P2, C3 H3'
_chemical_formula_sum            'C43 H67 Cl2 Ga N3 P2'
_chemical_formula_weight         828.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H64 Cl2 Ga N3 P2'
_chemical_oxdiff_usercomment     'Large clear block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.50090(10)
_cell_length_b                   18.34940(10)
_cell_length_c                   25.5029(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.4290(10)
_cell_angle_gamma                90
_cell_volume                     4386.00(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42634
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      79.4720
_cell_measurement_theta_min      4.2490
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.457
_exptl_absorpt_coefficient_mu    2.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1764
_exptl_crystal_preparation       'Prepared using paratone oil'
_exptl_crystal_recrystallization_method 'crystallised from benzene'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            59393
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.813
_diffrn_reflns_theta_min         3.514
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200/300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  28.00   0.50    0.50    --  -38.50  38.00-180.00  140
  2  ω   -105.00 -35.00   0.50    0.50    --  -38.50 -38.00 150.00  140
  3  ω    -42.00  28.00   0.50    0.50    --  -38.50  36.00 110.00  140
  4  ω   -102.00 -27.00   0.50    0.50    --  -38.50 -57.00 -60.00  150
  5  ω    -50.00  25.00   0.50    0.50    --  -38.50  57.00-120.00  150
  6  ω    105.00 175.00   0.50    0.58    --  111.00  50.00-150.00  140
  7  ω     88.00 176.00   0.50    0.58    --  111.00  77.00-120.00  176
  8  ω     41.00 141.00   0.50    0.58    --  111.00 -89.00 128.00  200
  9  ω     48.00 126.00   0.50    0.58    --  111.00 -63.00 120.00  156
 10  ω    107.00 178.00   0.50    0.58    --  111.00  25.00-180.00  142
 11  ω    107.00 177.00   0.50    0.58    --  111.00  38.00   0.00  140
 12  ω     45.00 115.00   0.50    0.58    --  111.00 -38.00  90.00  140
 13  ω     41.00 121.00   0.50    0.58    --  111.00 -12.00-120.00  160
 14  ω    107.00 177.00   0.50    0.58    --  111.00  38.00  30.00  140
 15  ω    100.00 178.00   0.50    0.58    --  111.00 111.00-180.00  156
 16  ω     47.00 117.00   0.50    0.58    --  111.00 -50.00-180.00  140
 17  ω    100.00 178.00   0.50    0.58    --  111.00 111.00-150.00  156
 18  ω    -16.00  73.00   0.50    0.50    --   49.06 -77.00 -30.00  178
 19  ω     26.00 114.00   0.50    0.50    --   49.06  77.00-150.00  176
 20  ω     26.00 114.00   0.50    0.50    --   49.06  77.00  90.00  176
 21  ω     37.00 112.00   0.50    0.50    --   49.06  57.00   0.00  150
 22  ω    107.00 178.00   0.50    0.58    --  111.00  25.00  90.00  142
 23  ω     41.00 116.00   0.50    0.58    --  111.00-111.00   0.00  150
 24  ω    107.00 178.00   0.50    0.58    --  111.00  25.00 -60.00  142
 25  ω    107.00 178.00   0.50    0.58    --  111.00  25.00 -30.00  142
 26  ω     41.00 116.00   0.50    0.58    --  111.00-111.00  60.00  150
 27  ω     88.00 126.00   0.50    0.58    --  111.00  77.00  60.00   76
 28  ω     88.00 176.00   0.50    0.58    --  111.00  77.00 120.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Pilatus 200/300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0412839000
_diffrn_orient_matrix_UB_12      -0.0755109000
_diffrn_orient_matrix_UB_13      0.0240107000
_diffrn_orient_matrix_UB_21      -0.1498840000
_diffrn_orient_matrix_UB_22      -0.0080407000
_diffrn_orient_matrix_UB_23      0.0150219000
_diffrn_orient_matrix_UB_31      -0.0534218000
_diffrn_orient_matrix_UB_32      -0.0357611000
_diffrn_orient_matrix_UB_33      -0.0542890000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8755
_reflns_number_total             9471
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+3.0417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0776
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C21(H21), C9(H9), C27(H27), C39(H39), C6(H6), C36(H36), C18(H18), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C3(H3), C2(H2), C32(H32), C13(H13), C31(H31), C15(H15), C14(H14),
 C01D(H01D), C01E(H01E), C01F(H01F)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C19(H19A,H19B,
 H19C), C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C22(H22A,H22B,H22C), C38(H38A,
 H38B,H38C), C5(H5A,H5B,H5C), C23(H23A,H23B,H23C), C37(H37A,H37B,H37C),
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C17(H17A,H17B,H17C), C35(H35A,H35B,
 H35C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.20126(2) 0.26748(2) 0.35642(2) 0.01133(5) Uani 1 1 d . . . . .
Cl2 Cl 0.00113(4) 0.27495(2) 0.38847(2) 0.01795(8) Uani 1 1 d . . . . .
Cl1 Cl 0.17071(4) 0.16984(2) 0.30424(2) 0.01785(8) Uani 1 1 d . . . . .
P2 P 0.27357(4) 0.38586(2) 0.27282(2) 0.01265(8) Uani 1 1 d . . . . .
P1 P 0.48793(4) 0.21922(2) 0.43376(2) 0.01237(8) Uani 1 1 d . . . . .
N1 N 0.38989(12) 0.30842(6) 0.35522(5) 0.0125(2) Uani 1 1 d . . . . .
N3 N 0.14218(12) 0.35401(7) 0.30014(5) 0.0129(2) Uani 1 1 d . . . . .
N2 N 0.31514(12) 0.22006(6) 0.42863(5) 0.0121(2) Uani 1 1 d . . . . .
C29 C 0.00500(15) 0.38756(8) 0.28081(6) 0.0136(3) Uani 1 1 d . . . . .
C1 C 0.51354(15) 0.28154(8) 0.38302(6) 0.0141(3) Uani 1 1 d . . . . .
C11 C 0.24706(15) 0.19131(8) 0.47085(6) 0.0130(3) Uani 1 1 d . . . . .
C21 C 0.21879(16) 0.06626(8) 0.42449(6) 0.0152(3) Uani 1 1 d . . . . .
H21 H 0.271069 0.091854 0.399958 0.018 Uiso 1 1 calc R U . . .
C33 C -0.19631(16) 0.40127(9) 0.20950(6) 0.0188(3) Uani 1 1 d . . . . .
H33 H -0.251507 0.383728 0.178578 0.023 Uiso 1 1 calc R U . . .
C34 C -0.08294(15) 0.35913(8) 0.23518(6) 0.0159(3) Uani 1 1 d . . . . .
C9 C 0.56884(16) 0.13197(8) 0.41927(7) 0.0180(3) Uani 1 1 d . . . . .
H9 H 0.531924 0.094457 0.440771 0.022 Uiso 1 1 calc R U . . .
C30 C -0.03965(16) 0.45136(8) 0.30492(6) 0.0166(3) Uani 1 1 d . . . . .
C27 C 0.28701(16) 0.35150(9) 0.20604(6) 0.0185(3) Uani 1 1 d . . . . .
H27 H 0.195573 0.360578 0.183006 0.022 Uiso 1 1 calc R U . . .
C12 C 0.21561(16) 0.23720(8) 0.51224(6) 0.0165(3) Uani 1 1 d . . . . .
C16 C 0.20680(16) 0.11706(8) 0.47052(6) 0.0150(3) Uani 1 1 d . . . . .
C3 C 0.57203(16) 0.35451(8) 0.31948(6) 0.0183(3) Uani 1 1 d . . . . .
H3 H 0.623121 0.380697 0.297662 0.022 Uiso 1 1 calc R U . . .
C4 C 0.42457(15) 0.35281(8) 0.31646(6) 0.0143(3) Uani 1 1 d . . . . .
C39 C -0.06548(16) 0.28194(8) 0.21616(6) 0.0175(3) Uani 1 1 d . . . . .
H39 H 0.029778 0.264896 0.232007 0.021 Uiso 1 1 calc R U . . .
C2 C 0.62864(16) 0.30888(8) 0.36198(6) 0.0181(3) Uani 1 1 d . . . . .
H2 H 0.724594 0.298915 0.373735 0.022 Uiso 1 1 calc R U . . .
C6 C 0.57826(16) 0.25164(9) 0.49855(6) 0.0183(3) Uani 1 1 d . . . . .
H6 H 0.519336 0.291751 0.508176 0.022 Uiso 1 1 calc R U . . .
C36 C 0.02389(17) 0.47723(9) 0.36047(7) 0.0203(3) Uani 1 1 d . . . . .
H36 H 0.109321 0.448256 0.373193 0.024 Uiso 1 1 calc R U . . .
C20 C 0.07015(17) 0.04779(9) 0.39446(6) 0.0202(3) Uani 1 1 d . . . . .
H20A H 0.017589 0.021750 0.417576 0.030 Uiso 1 1 calc R U . . .
H20B H 0.078964 0.018053 0.364201 0.030 Uiso 1 1 calc R U . . .
H20C H 0.020649 0.091981 0.382778 0.030 Uiso 1 1 calc R U . . .
C18 C 0.24416(17) 0.31909(8) 0.51512(6) 0.0184(3) Uani 1 1 d . . . . .
H18 H 0.291488 0.332844 0.485202 0.022 Uiso 1 1 calc R U . . .
C7 C 0.57778(18) 0.19382(10) 0.54217(7) 0.0241(3) Uani 1 1 d . . . . .
H7A H 0.484026 0.173179 0.539494 0.036 Uiso 1 1 calc R U . . .
H7B H 0.604134 0.216097 0.576432 0.036 Uiso 1 1 calc R U . . .
H7C H 0.644891 0.156076 0.537819 0.036 Uiso 1 1 calc R U . . .
C10 C 0.52310(18) 0.11116(9) 0.36079(7) 0.0234(3) Uani 1 1 d . . . . .
H10A H 0.422315 0.118818 0.350803 0.035 Uiso 1 1 calc R U . . .
H10B H 0.544876 0.060773 0.355915 0.035 Uiso 1 1 calc R U . . .
H10C H 0.573448 0.140858 0.339000 0.035 Uiso 1 1 calc R U . . .
C24 C 0.27309(16) 0.48577(8) 0.27072(6) 0.0185(3) Uani 1 1 d . . . . .
H24 H 0.229208 0.500875 0.301187 0.022 Uiso 1 1 calc R U . . .
C32 C -0.22795(16) 0.46839(9) 0.22910(7) 0.0209(3) Uani 1 1 d . . . . .
H32 H -0.297763 0.497860 0.209941 0.025 Uiso 1 1 calc R U . . .
C13 C 0.15236(19) 0.20690(9) 0.55268(7) 0.0241(3) Uani 1 1 d . . . . .
H13 H 0.131973 0.236854 0.579885 0.029 Uiso 1 1 calc R U . . .
C19 C 0.34080(19) 0.34207(9) 0.56734(7) 0.0232(3) Uani 1 1 d . . . . .
H19A H 0.287779 0.339094 0.596241 0.035 Uiso 1 1 calc R U . . .
H19B H 0.372793 0.391241 0.564083 0.035 Uiso 1 1 calc R U . . .
H19C H 0.421780 0.310138 0.574099 0.035 Uiso 1 1 calc R U . . .
C31 C -0.15430(16) 0.49115(9) 0.27766(7) 0.0201(3) Uani 1 1 d . . . . .
H31 H -0.181778 0.534059 0.292561 0.024 Uiso 1 1 calc R U . . .
C8 C 0.73258(17) 0.12970(9) 0.43259(7) 0.0248(3) Uani 1 1 d . . . . .
H8A H 0.772016 0.167831 0.413679 0.037 Uiso 1 1 calc R U . . .
H8B H 0.766191 0.083361 0.422285 0.037 Uiso 1 1 calc R U . . .
H8C H 0.761776 0.136504 0.470119 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3144(2) 0.26923(9) 0.20683(7) 0.0249(4) Uani 1 1 d . . . . .
H28A H 0.405772 0.259154 0.227813 0.037 Uiso 1 1 calc R U . . .
H28B H 0.313374 0.252181 0.171180 0.037 Uiso 1 1 calc R U . . .
H28C H 0.241296 0.244772 0.221994 0.037 Uiso 1 1 calc R U . . .
C15 C 0.14533(18) 0.08942(9) 0.51249(7) 0.0222(3) Uani 1 1 d . . . . .
H15 H 0.121682 0.040256 0.512734 0.027 Uiso 1 1 calc R U . . .
C22 C 0.29915(18) -0.00437(9) 0.44189(7) 0.0232(3) Uani 1 1 d . . . . .
H22A H 0.389609 0.007183 0.462989 0.035 Uiso 1 1 calc R U . . .
H22B H 0.314212 -0.031379 0.411048 0.035 Uiso 1 1 calc R U . . .
H22C H 0.243972 -0.033166 0.462534 0.035 Uiso 1 1 calc R U . . .
C38 C -0.07931(19) 0.27467(10) 0.15587(7) 0.0252(4) Uani 1 1 d . . . . .
H38A H -0.053561 0.226133 0.147069 0.038 Uiso 1 1 calc R U . . .
H38B H -0.016989 0.309025 0.142902 0.038 Uiso 1 1 calc R U . . .
H38C H -0.176088 0.284290 0.139760 0.038 Uiso 1 1 calc R U . . .
C5 C 0.72796(18) 0.28411(9) 0.49996(7) 0.0250(4) Uani 1 1 d . . . . .
H5A H 0.794582 0.245645 0.496828 0.037 Uiso 1 1 calc R U . . .
H5B H 0.756340 0.309341 0.532974 0.037 Uiso 1 1 calc R U . . .
H5C H 0.726474 0.317607 0.470962 0.037 Uiso 1 1 calc R U . . .
C23 C 0.42086(18) 0.52167(9) 0.27964(7) 0.0246(3) Uani 1 1 d . . . . .
H23A H 0.475581 0.503675 0.312043 0.037 Uiso 1 1 calc R U . . .
H23B H 0.410382 0.573543 0.282038 0.037 Uiso 1 1 calc R U . . .
H23C H 0.469118 0.510270 0.250408 0.037 Uiso 1 1 calc R U . . .
C37 C -0.08554(19) 0.46455(9) 0.39790(7) 0.0250(3) Uani 1 1 d . . . . .
H37A H -0.043711 0.477351 0.433554 0.038 Uiso 1 1 calc R U . . .
H37B H -0.112930 0.414141 0.396724 0.038 Uiso 1 1 calc R U . . .
H37C H -0.168210 0.494251 0.386747 0.038 Uiso 1 1 calc R U . . .
C26 C 0.40421(19) 0.38965(10) 0.18130(7) 0.0273(4) Uani 1 1 d . . . . .
H26A H 0.384410 0.440916 0.178311 0.041 Uiso 1 1 calc R U . . .
H26B H 0.406602 0.369762 0.146634 0.041 Uiso 1 1 calc R U . . .
H26C H 0.494891 0.382101 0.203471 0.041 Uiso 1 1 calc R U . . .
C25 C 0.17542(18) 0.51673(9) 0.22193(7) 0.0255(4) Uani 1 1 d . . . . .
H25A H 0.218931 0.509612 0.190892 0.038 Uiso 1 1 calc R U . . .
H25B H 0.161100 0.567880 0.226977 0.038 Uiso 1 1 calc R U . . .
H25C H 0.085108 0.492085 0.217377 0.038 Uiso 1 1 calc R U . . .
C17 C 0.10455(19) 0.36221(9) 0.51105(7) 0.0258(4) Uani 1 1 d . . . . .
H17A H 0.042771 0.349522 0.478678 0.039 Uiso 1 1 calc R U . . .
H17B H 0.124928 0.413452 0.511099 0.039 Uiso 1 1 calc R U . . .
H17C H 0.058553 0.350644 0.540832 0.039 Uiso 1 1 calc R U . . .
C35 C 0.0648(2) 0.55858(9) 0.36372(8) 0.0292(4) Uani 1 1 d . . . . .
H35A H -0.019662 0.587739 0.354959 0.044 Uiso 1 1 calc R U . . .
H35B H 0.128625 0.568716 0.339082 0.044 Uiso 1 1 calc R U . . .
H35C H 0.110973 0.569954 0.399126 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1189(2) 0.13357(10) 0.55367(7) 0.0269(4) Uani 1 1 d . . . . .
H14 H 0.079149 0.114293 0.581645 0.032 Uiso 1 1 calc R U . . .
C40 C -0.1757(2) 0.23296(10) 0.23659(8) 0.0290(4) Uani 1 1 d . . . . .
H40A H -0.270105 0.249637 0.222459 0.044 Uiso 1 1 calc R U . . .
H40B H -0.161813 0.234912 0.274702 0.044 Uiso 1 1 calc R U . . .
H40C H -0.164242 0.183677 0.225372 0.044 Uiso 1 1 calc R U . . .
C01D C 0.4623(2) 0.54207(10) 0.54055(8) 0.0354(4) Uani 1 1 d . . . . .
H01D H 0.436976 0.570182 0.567888 0.042 Uiso 1 1 calc R U . . .
C01E C 0.6382(2) 0.47538(10) 0.50296(9) 0.0370(5) Uani 1 1 d . . . . .
H01E H 0.731372 0.458697 0.505150 0.044 Uiso 1 1 calc R U . . .
C01F C 0.6007(2) 0.51761(10) 0.54334(9) 0.0373(5) Uani 1 1 d . . . . .
H01F H 0.668986 0.529607 0.572513 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl2 2.1935(4) . ?
Ga1 Cl1 2.2223(4) . ?
Ga1 N1 1.9481(12) . ?
Ga1 N3 2.1521(12) . ?
Ga1 N2 2.1601(12) . ?
P2 N3 1.6342(12) . ?
P2 C27 1.8399(16) . ?
P2 C4 1.7725(15) . ?
P2 C24 1.8340(16) . ?
P1 N2 1.6255(12) . ?
P1 C1 1.7732(15) . ?
P1 C9 1.8396(15) . ?
P1 C6 1.8318(16) . ?
N1 C1 1.3614(18) . ?
N1 C4 1.3623(18) . ?
N3 C29 1.4528(18) . ?
N2 C11 1.4436(18) . ?
C29 C34 1.416(2) . ?
C29 C30 1.419(2) . ?
C1 C2 1.388(2) . ?
C11 C12 1.420(2) . ?
C11 C16 1.415(2) . ?
C21 H21 0.9800 . ?
C21 C16 1.518(2) . ?
C21 C20 1.530(2) . ?
C21 C22 1.533(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.398(2) . ?
C33 C32 1.381(2) . ?
C34 C39 1.515(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.532(2) . ?
C9 C8 1.538(2) . ?
C30 C36 1.522(2) . ?
C30 C31 1.398(2) . ?
C27 H27 0.9800 . ?
C27 C28 1.532(2) . ?
C27 C26 1.536(2) . ?
C12 C18 1.526(2) . ?
C12 C13 1.392(2) . ?
C16 C15 1.396(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(2) . ?
C3 C2 1.405(2) . ?
C39 H39 0.9800 . ?
C39 C38 1.527(2) . ?
C39 C40 1.535(2) . ?
C2 H2 0.9300 . ?
C6 H6 0.9800 . ?
C6 C7 1.538(2) . ?
C6 C5 1.537(2) . ?
C36 H36 0.9800 . ?
C36 C37 1.540(2) . ?
C36 C35 1.541(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.547(2) . ?
C18 C17 1.533(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C23 1.534(2) . ?
C24 C25 1.534(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.383(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C31 H31 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.382(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C14 H14 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C01D H01D 0.9300 . ?
C01D C01E 1.377(3) 3_666 ?
C01D C01F 1.380(3) . ?
C01E H01E 0.9300 . ?
C01E C01F 1.381(3) . ?
C01F H01F 0.9300 . ?

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
Cl2 Ga1 Cl1 103.731(15) . . ?
N1 Ga1 Cl2 146.89(4) . . ?
N1 Ga1 Cl1 109.37(4) . . ?
N1 Ga1 N3 81.09(5) . . ?
N1 Ga1 N2 80.51(5) . . ?
N3 Ga1 Cl2 93.16(3) . . ?
N3 Ga1 Cl1 101.61(3) . . ?
N3 Ga1 N2 154.85(5) . . ?
N2 Ga1 Cl2 92.94(3) . . ?
N2 Ga1 Cl1 100.59(3) . . ?
N3 P2 C27 116.48(7) . . ?
N3 P2 C4 101.89(6) . . ?
N3 P2 C24 111.81(7) . . ?
C4 P2 C27 106.99(7) . . ?
C4 P2 C24 110.99(7) . . ?
C24 P2 C27 108.41(7) . . ?
N2 P1 C1 101.11(6) . . ?
N2 P1 C9 116.22(7) . . ?
N2 P1 C6 112.79(7) . . ?
C1 P1 C9 107.63(7) . . ?
C1 P1 C6 110.41(7) . . ?
C6 P1 C9 108.33(7) . . ?
C1 N1 Ga1 124.73(10) . . ?
C1 N1 C4 107.69(12) . . ?
C4 N1 Ga1 125.06(10) . . ?
P2 N3 Ga1 114.47(6) . . ?
C29 N3 Ga1 131.34(9) . . ?
C29 N3 P2 114.15(9) . . ?
P1 N2 Ga1 115.51(6) . . ?
C11 N2 Ga1 124.05(9) . . ?
C11 N2 P1 120.43(10) . . ?
C34 C29 N3 119.90(13) . . ?
C34 C29 C30 118.81(13) . . ?
C30 C29 N3 121.18(13) . . ?
N1 C1 P1 113.82(10) . . ?
N1 C1 C2 109.57(13) . . ?
C2 C1 P1 136.55(12) . . ?
C12 C11 N2 120.82(13) . . ?
C16 C11 N2 120.08(13) . . ?
C16 C11 C12 119.07(13) . . ?
C16 C21 H21 108.0 . . ?
C16 C21 C20 110.06(12) . . ?
C16 C21 C22 113.10(13) . . ?
C20 C21 H21 108.0 . . ?
C20 C21 C22 109.44(13) . . ?
C22 C21 H21 108.0 . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.35(15) . . ?
C29 C34 C39 121.77(13) . . ?
C33 C34 C29 119.11(14) . . ?
C33 C34 C39 118.91(14) . . ?
P1 C9 H9 107.4 . . ?
C10 C9 P1 110.57(11) . . ?
C10 C9 H9 107.4 . . ?
C10 C9 C8 108.89(13) . . ?
C8 C9 P1 114.84(11) . . ?
C8 C9 H9 107.4 . . ?
C29 C30 C36 124.02(13) . . ?
C31 C30 C29 118.62(14) . . ?
C31 C30 C36 117.26(14) . . ?
P2 C27 H27 107.9 . . ?
C28 C27 P2 111.29(11) . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C26 108.75(14) . . ?
C26 C27 P2 112.90(11) . . ?
C26 C27 H27 107.9 . . ?
C11 C12 C18 124.21(13) . . ?
C13 C12 C11 118.88(14) . . ?
C13 C12 C18 116.90(14) . . ?
C11 C16 C21 122.79(13) . . ?
C15 C16 C11 119.47(14) . . ?
C15 C16 C21 117.63(13) . . ?
C4 C3 H3 126.7 . . ?
C4 C3 C2 106.51(13) . . ?
C2 C3 H3 126.7 . . ?
N1 C4 P2 113.15(10) . . ?
N1 C4 C3 109.54(13) . . ?
C3 C4 P2 137.01(12) . . ?
C34 C39 H39 108.0 . . ?
C34 C39 C38 114.08(13) . . ?
C34 C39 C40 108.80(13) . . ?
C38 C39 H39 108.0 . . ?
C38 C39 C40 109.85(14) . . ?
C40 C39 H39 108.0 . . ?
C1 C2 C3 106.69(13) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 H2 126.7 . . ?
P1 C6 H6 105.5 . . ?
C7 C6 P1 111.84(11) . . ?
C7 C6 H6 105.5 . . ?
C5 C6 P1 116.23(12) . . ?
C5 C6 H6 105.5 . . ?
C5 C6 C7 111.27(13) . . ?
C30 C36 H36 108.6 . . ?
C30 C36 C37 108.95(13) . . ?
C30 C36 C35 114.21(14) . . ?
C37 C36 H36 108.6 . . ?
C37 C36 C35 107.64(13) . . ?
C35 C36 H36 108.6 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C18 H18 108.5 . . ?
C12 C18 C19 112.67(13) . . ?
C12 C18 C17 111.09(13) . . ?
C19 C18 H18 108.5 . . ?
C17 C18 H18 108.5 . . ?
C17 C18 C19 107.60(13) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C24 H24 105.0 . . ?
C23 C24 P2 115.29(11) . . ?
C23 C24 H24 105.0 . . ?
C23 C24 C25 112.24(13) . . ?
C25 C24 P2 113.09(11) . . ?
C25 C24 H24 105.0 . . ?
C33 C32 H32 120.5 . . ?
C33 C32 C31 119.03(14) . . ?
C31 C32 H32 120.5 . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.03(15) . . ?
C14 C13 H13 119.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.74(15) . . ?
C32 C31 H31 119.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.39(15) . . ?
C14 C15 H15 119.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.04(15) . . ?
C15 C14 H14 120.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C01E C01D H01D 120.2 3_666 . ?
C01E C01D C01F 119.6(2) 3_666 . ?
C01F C01D H01D 120.2 . . ?
C01D C01E H01E 119.9 3_666 . ?
C01D C01E C01F 120.12(19) 3_666 . ?
C01F C01E H01E 119.9 . . ?
C01D C01F C01E 120.25(19) . . ?
C01D C01F H01F 119.9 . . ?
C01E C01F H01F 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 N1 C1 P1 -14.84(16) . . . . ?
Ga1 N1 C1 C2 162.72(11) . . . . ?
Ga1 N1 C4 P2 12.04(16) . . . . ?
Ga1 N1 C4 C3 -162.72(11) . . . . ?
Ga1 N3 C29 C34 -90.11(16) . . . . ?
Ga1 N3 C29 C30 93.69(16) . . . . ?
Ga1 N2 C11 C12 -87.67(15) . . . . ?
Ga1 N2 C11 C16 90.40(15) . . . . ?
P2 N3 C29 C34 87.57(14) . . . . ?
P2 N3 C29 C30 -88.63(15) . . . . ?
P1 N2 C11 C12 91.47(15) . . . . ?
P1 N2 C11 C16 -90.46(15) . . . . ?
P1 C1 C2 C3 176.81(14) . . . . ?
N1 C1 C2 C3 0.07(18) . . . . ?
N3 P2 C27 C28 -62.90(13) . . . . ?
N3 P2 C27 C26 174.47(11) . . . . ?
N3 P2 C4 N1 4.68(12) . . . . ?
N3 P2 C4 C3 177.43(17) . . . . ?
N3 P2 C24 C23 143.68(12) . . . . ?
N3 P2 C24 C25 -85.29(13) . . . . ?
N3 C29 C34 C33 -164.57(13) . . . . ?
N3 C29 C34 C39 20.7(2) . . . . ?
N3 C29 C30 C36 -19.0(2) . . . . ?
N3 C29 C30 C31 164.79(13) . . . . ?
N2 P1 C1 N1 -1.89(12) . . . . ?
N2 P1 C1 C2 -178.54(17) . . . . ?
N2 P1 C9 C10 65.15(13) . . . . ?
N2 P1 C9 C8 -171.16(11) . . . . ?
N2 P1 C6 C7 76.35(12) . . . . ?
N2 P1 C6 C5 -154.36(11) . . . . ?
N2 C11 C12 C18 2.4(2) . . . . ?
N2 C11 C12 C13 -178.80(14) . . . . ?
N2 C11 C16 C21 -6.1(2) . . . . ?
N2 C11 C16 C15 177.91(14) . . . . ?
C29 C34 C39 C38 -139.06(15) . . . . ?
C29 C34 C39 C40 97.91(17) . . . . ?
C29 C30 C36 C37 -108.01(16) . . . . ?
C29 C30 C36 C35 131.61(16) . . . . ?
C29 C30 C31 C32 2.5(2) . . . . ?
C1 P1 N2 Ga1 15.01(8) . . . . ?
C1 P1 N2 C11 -164.20(11) . . . . ?
C1 P1 C9 C10 -47.29(12) . . . . ?
C1 P1 C9 C8 76.40(13) . . . . ?
C1 P1 C6 C7 -171.35(11) . . . . ?
C1 P1 C6 C5 -42.07(14) . . . . ?
C1 N1 C4 P2 174.67(10) . . . . ?
C1 N1 C4 C3 -0.08(17) . . . . ?
C11 C12 C18 C19 -123.16(16) . . . . ?
C11 C12 C18 C17 116.02(17) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C11 C16 C15 C14 2.0(3) . . . . ?
C21 C16 C15 C14 -174.26(16) . . . . ?
C33 C34 C39 C38 46.21(19) . . . . ?
C33 C34 C39 C40 -76.81(18) . . . . ?
C33 C32 C31 C30 6.3(2) . . . . ?
C34 C29 C30 C36 164.75(14) . . . . ?
C34 C29 C30 C31 -11.5(2) . . . . ?
C34 C33 C32 C31 -6.0(2) . . . . ?
C9 P1 N2 Ga1 -101.14(8) . . . . ?
C9 P1 N2 C11 79.65(13) . . . . ?
C9 P1 C1 N1 120.44(11) . . . . ?
C9 P1 C1 C2 -56.21(19) . . . . ?
C9 P1 C6 C7 -53.73(13) . . . . ?
C9 P1 C6 C5 75.55(13) . . . . ?
C30 C29 C34 C33 11.7(2) . . . . ?
C30 C29 C34 C39 -162.99(13) . . . . ?
C27 P2 N3 Ga1 99.16(8) . . . . ?
C27 P2 N3 C29 -78.92(12) . . . . ?
C27 P2 C4 N1 -118.05(11) . . . . ?
C27 P2 C4 C3 54.70(19) . . . . ?
C27 P2 C24 C23 -86.58(13) . . . . ?
C27 P2 C24 C25 44.44(13) . . . . ?
C12 C11 C16 C21 172.04(13) . . . . ?
C12 C11 C16 C15 -4.0(2) . . . . ?
C12 C13 C14 C15 -1.9(3) . . . . ?
C16 C11 C12 C18 -175.69(14) . . . . ?
C16 C11 C12 C13 3.1(2) . . . . ?
C16 C15 C14 C13 0.9(3) . . . . ?
C4 P2 N3 Ga1 -16.85(8) . . . . ?
C4 P2 N3 C29 165.07(10) . . . . ?
C4 P2 C27 C28 50.23(13) . . . . ?
C4 P2 C27 C26 -72.39(13) . . . . ?
C4 P2 C24 C23 30.65(14) . . . . ?
C4 P2 C24 C25 161.67(11) . . . . ?
C4 N1 C1 P1 -177.55(10) . . . . ?
C4 N1 C1 C2 0.01(17) . . . . ?
C4 C3 C2 C1 -0.11(18) . . . . ?
C2 C3 C4 P2 -172.80(14) . . . . ?
C2 C3 C4 N1 0.12(18) . . . . ?
C6 P1 N2 Ga1 132.91(7) . . . . ?
C6 P1 N2 C11 -46.30(13) . . . . ?
C6 P1 C1 N1 -121.51(11) . . . . ?
C6 P1 C1 C2 61.84(19) . . . . ?
C6 P1 C9 C10 -166.68(11) . . . . ?
C6 P1 C9 C8 -43.00(14) . . . . ?
C36 C30 C31 C32 -173.94(14) . . . . ?
C20 C21 C16 C11 -108.99(16) . . . . ?
C20 C21 C16 C15 67.11(18) . . . . ?
C18 C12 C13 C14 178.69(16) . . . . ?
C24 P2 N3 Ga1 -135.44(7) . . . . ?
C24 P2 N3 C29 46.48(12) . . . . ?
C24 P2 C27 C28 170.00(11) . . . . ?
C24 P2 C27 C26 47.37(14) . . . . ?
C24 P2 C4 N1 123.86(11) . . . . ?
C24 P2 C4 C3 -63.40(19) . . . . ?
C32 C33 C34 C29 -3.0(2) . . . . ?
C32 C33 C34 C39 171.88(14) . . . . ?
C13 C12 C18 C19 58.01(19) . . . . ?
C13 C12 C18 C17 -62.81(19) . . . . ?
C31 C30 C36 C37 68.24(17) . . . . ?
C31 C30 C36 C35 -52.14(19) . . . . ?
C22 C21 C16 C11 128.26(15) . . . . ?
C22 C21 C16 C15 -55.63(19) . . . . ?
C01D C01E C01F C01D 0.5(3) 3_666 . . . ?
C01E C01D C01F C01E -0.5(3) 3_666 . . . ?


_olex2_exptl_crystal_mounting_method 'Mounted on a MiTeGen spoon at 100 K'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.462
_oxdiff_exptl_absorpt_empirical_full_min 0.733
