# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_compound3
_database_code_depnum_ccdc_archive 'CCDC 1818069'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT049_compound3           
;
PROBLEM: Calculated Density less than 1.0 gcm-3 .........     0.9917 Check 
RESPONSE: Almost only very light atoms in this compound
;
# end Validation Reply Form
_audit_creation_date             2017-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H45 B3 N2 P2'
_chemical_formula_sum            'C16 H45 B3 N2 P2'
_chemical_formula_weight         359.91
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   26.4536(11)
_cell_length_b                   8.4495(3)
_cell_length_c                   24.1754(10)
_cell_angle_alpha                90
_cell_angle_beta                 116.8530(10)
_cell_angle_gamma                90
_cell_volume                     4821.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9356
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0929 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.9682.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            165029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_min         2.405
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10062
_reflns_number_total             12019
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         12019
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.133
_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)+(0.0285P)²+3.4485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-H2 = N1-H1 = N4-H4 = N3-H3
 0.87 with sigma of 0.02
3.a Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C32(H32A,H32B,H32C), C14(H14A,H14B,H14C), C28(H28A,H28B,
 H28C), C26(H26A,H26B,H26C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C27(H27A,
 H27B,H27C), C30(H30A,H30B,H30C), C16(H16A,H16B,H16C), C7(H7A,H7B,H7C),
 C22(H22A,H22B,H22C), C11(H11A,H11B,H11C), C6(H6D,H6E,H6F), C31(H31A,H31B,H31C),
  C4(H4D,H4E,H4F), C2(H2B,H2C,H2D), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C),
 C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C3(H3A,H3B,H3C), C20(H20A,H20B,H20C),
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_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
P3 P 0.43056(2) 0.20603(4) 0.58546(2) 0.01161(8) Uani 1 1 d . . . . .
P002 P 0.64249(2) 0.17716(4) 0.67631(2) 0.01220(8) Uani 1 1 d . . . . .
P2 P 0.14380(2) 0.85180(5) 0.46605(2) 0.01289(8) Uani 1 1 d . . . . .
P1 P -0.06437(2) 0.73005(5) 0.35919(2) 0.01542(9) Uani 1 1 d . . . . .
N3 N 0.50108(5) 0.18675(15) 0.61461(5) 0.0126(2) Uani 1 1 d D . . . .
N4 N 0.59036(5) 0.13811(16) 0.60509(6) 0.0152(3) Uani 1 1 d D . . . .
N2 N 0.09198(5) 0.87727(16) 0.48732(6) 0.0162(3) Uani 1 1 d D . . . .
N1 N 0.00488(5) 0.77386(17) 0.39775(6) 0.0183(3) Uani 1 1 d D . . . .
C29 C 0.69165(6) 0.30535(18) 0.66045(7) 0.0168(3) Uani 1 1 d . . . . .
C13 C 0.20314(6) 0.77268(18) 0.53792(7) 0.0168(3) Uani 1 1 d . . . . .
C10 C 0.18679(7) 1.1650(2) 0.50042(8) 0.0260(4) Uani 1 1 d . . . . .
H10A H 0.1638 1.1713 0.5227 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.1901 1.2706 0.4855 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.2246 1.1252 0.5284 0.039 Uiso 1 1 calc GR . . . .
C21 C 0.41553(6) 0.12784(19) 0.64843(7) 0.0171(3) Uani 1 1 d . . . . .
C9 C 0.15855(7) 1.05274(19) 0.44522(7) 0.0199(3) Uani 1 1 d . . . . .
C25 C 0.67343(6) -0.01902(18) 0.70968(7) 0.0178(3) Uani 1 1 d . . . . .
C32 C 0.70094(7) 0.2482(2) 0.60556(7) 0.0230(3) Uani 1 1 d . . . . .
H32A H 0.7175 0.1419 0.6143 0.034 Uiso 1 1 calc GR . . . .
H32B H 0.7267 0.3210 0.5992 0.034 Uiso 1 1 calc GR . . . .
H32C H 0.6645 0.2453 0.5681 0.034 Uiso 1 1 calc GR . . . .
C14 C 0.20873(7) 0.8539(2) 0.59735(7) 0.0231(3) Uani 1 1 d . . . . .
H14A H 0.2119 0.9686 0.5937 0.035 Uiso 1 1 calc GR . . . .
H14B H 0.2427 0.8145 0.6330 0.035 Uiso 1 1 calc GR . . . .
H14C H 0.1752 0.8305 0.6032 0.035 Uiso 1 1 calc GR . . . .
C1 C -0.08833(7) 0.8410(2) 0.28498(7) 0.0223(3) Uani 1 1 d . . . . .
C5 C -0.06639(6) 0.51124(19) 0.34883(7) 0.0192(3) Uani 1 1 d . . . . .
C28 C 0.70752(7) -0.0957(2) 0.67971(8) 0.0227(3) Uani 1 1 d . . . . .
H28A H 0.6840 -0.1018 0.6347 0.034 Uiso 1 1 calc GR . . . .
H28B H 0.7191 -0.2025 0.6965 0.034 Uiso 1 1 calc GR . . . .
H28C H 0.7413 -0.0317 0.6887 0.034 Uiso 1 1 calc GR . . . .
C26 C 0.62299(7) -0.1276(2) 0.69891(8) 0.0283(4) Uani 1 1 d . . . . .
H26A H 0.5991 -0.0763 0.7150 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.6372 -0.2284 0.7205 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.6006 -0.1472 0.6544 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.25965(7) 0.7844(2) 0.53455(8) 0.0250(4) Uani 1 1 d . . . . .
H15A H 0.2556 0.7364 0.4958 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.2891 0.7283 0.5699 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.2703 0.8959 0.5358 0.038 Uiso 1 1 calc GR . . . .
C24 C 0.35504(7) 0.1697(2) 0.63683(8) 0.0240(4) Uani 1 1 d . . . . .
H24A H 0.3529 0.2830 0.6441 0.036 Uiso 1 1 calc GR . . . .
H24B H 0.3452 0.1086 0.6651 0.036 Uiso 1 1 calc GR . . . .
H24C H 0.3284 0.1442 0.5939 0.036 Uiso 1 1 calc GR . . . .
C27 C 0.71084(7) -0.0028(2) 0.78009(7) 0.0261(4) Uani 1 1 d . . . . .
H27A H 0.7421 0.0701 0.7879 0.039 Uiso 1 1 calc GR . . . .
H27B H 0.7261 -0.1068 0.7977 0.039 Uiso 1 1 calc GR . . . .
H27C H 0.6880 0.0384 0.7995 0.039 Uiso 1 1 calc GR . . . .
C30 C 0.74923(7) 0.3213(2) 0.71827(8) 0.0285(4) Uani 1 1 d . . . . .
H30A H 0.7432 0.3534 0.7538 0.043 Uiso 1 1 calc GR . . . .
H30B H 0.7722 0.4013 0.7107 0.043 Uiso 1 1 calc GR . . . .
H30C H 0.7690 0.2193 0.7272 0.043 Uiso 1 1 calc GR . . . .
C16 C 0.18985(9) 0.5978(2) 0.54108(9) 0.0317(4) Uani 1 1 d . . . . .
H16A H 0.1525 0.5878 0.5399 0.048 Uiso 1 1 calc GR . . . .
H16B H 0.2187 0.5518 0.5797 0.048 Uiso 1 1 calc GR . . . .
H16C H 0.1899 0.5416 0.5056 0.048 Uiso 1 1 calc GR . . . .
C7 C -0.04201(8) 0.4573(2) 0.30526(9) 0.0302(4) Uani 1 1 d . . . . .
H7A H -0.0675 0.4898 0.2627 0.045 Uiso 1 1 calc GR . . . .
H7B H -0.0382 0.3418 0.3070 0.045 Uiso 1 1 calc GR . . . .
H7C H -0.0047 0.5057 0.3181 0.045 Uiso 1 1 calc GR . . . .
B5 B 0.53028(7) 0.1432(2) 0.58004(7) 0.0145(3) Uani 1 1 d . . . . .
C22 C 0.45760(7) 0.1829(3) 0.71352(7) 0.0294(4) Uani 1 1 d . . . . .
H22A H 0.4959 0.1488 0.7223 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.4472 0.1366 0.7442 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.4566 0.2986 0.7157 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.19584(8) 1.0386(2) 0.41145(8) 0.0284(4) Uani 1 1 d . . . . .
H11A H 0.2331 0.9963 0.4401 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.2005 1.1434 0.3970 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.1776 0.9673 0.3759 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.41651(8) 0.4218(2) 0.57219(8) 0.0273(4) Uani 1 1 d . . . . .
C6 C -0.12750(7) 0.4510(2) 0.32498(9) 0.0275(4) Uani 1 1 d . . . . .
H6D H -0.1429 0.4871 0.3528 0.041 Uiso 1 1 calc GR . . . .
H6E H -0.1277 0.3351 0.3237 0.041 Uiso 1 1 calc GR . . . .
H6F H -0.1508 0.4925 0.2832 0.041 Uiso 1 1 calc GR . . . .
C31 C 0.66340(8) 0.4687(2) 0.64398(9) 0.0294(4) Uani 1 1 d . . . . .
H31A H 0.6251 0.4580 0.6099 0.044 Uiso 1 1 calc GR . . . .
H31B H 0.6858 0.5388 0.6312 0.044 Uiso 1 1 calc GR . . . .
H31C H 0.6613 0.5136 0.6803 0.044 Uiso 1 1 calc GR . . . .
C4 C -0.14680(7) 0.7846(2) 0.23670(8) 0.0283(4) Uani 1 1 d . . . . .
H4D H -0.1436 0.6778 0.2228 0.042 Uiso 1 1 calc GR . . . .
H4E H -0.1612 0.8569 0.2012 0.042 Uiso 1 1 calc GR . . . .
H4F H -0.1730 0.7832 0.2553 0.042 Uiso 1 1 calc GR . . . .
B2 B 0.03285(7) 0.8424(2) 0.45749(8) 0.0160(3) Uani 1 1 d . . . . .
C2 C -0.04649(8) 0.8354(3) 0.25767(8) 0.0338(4) Uani 1 1 d . . . . .
H2B H -0.0099 0.8776 0.2879 0.051 Uiso 1 1 calc GR . . . .
H2C H -0.0610 0.8993 0.2198 0.051 Uiso 1 1 calc GR . . . .
H2D H -0.0417 0.7256 0.2478 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.10084(8) 1.1231(2) 0.39995(9) 0.0338(4) Uani 1 1 d . . . . .
H12A H 0.0815 1.0503 0.3651 0.051 Uiso 1 1 calc GR . . . .
H12B H 0.1067 1.2250 0.3844 0.051 Uiso 1 1 calc GR . . . .
H12C H 0.0775 1.1386 0.4215 0.051 Uiso 1 1 calc GR . . . .
C23 C 0.42032(8) -0.0530(2) 0.64561(10) 0.0335(4) Uani 1 1 d . . . . .
H23A H 0.3912 -0.0920 0.6057 0.050 Uiso 1 1 calc GR . . . .
H23B H 0.4150 -0.1016 0.6794 0.050 Uiso 1 1 calc GR . . . .
H23C H 0.4579 -0.0808 0.6499 0.050 Uiso 1 1 calc GR . . . .
C8 C -0.03036(8) 0.4395(2) 0.41328(9) 0.0343(4) Uani 1 1 d . . . . .
H8A H 0.0095 0.4669 0.4272 0.051 Uiso 1 1 calc GR . . . .
H8B H -0.0346 0.3241 0.4110 0.051 Uiso 1 1 calc GR . . . .
H8C H -0.0430 0.4817 0.4427 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.44859(9) 0.4772(3) 0.53582(11) 0.0422(5) Uani 1 1 d . . . . .
H18A H 0.4895 0.4720 0.5628 0.063 Uiso 1 1 calc GR . . . .
H18B H 0.4378 0.5865 0.5219 0.063 Uiso 1 1 calc GR . . . .
H18C H 0.4388 0.4084 0.4998 0.063 Uiso 1 1 calc GR . . . .
C3 C -0.09407(9) 1.0155(2) 0.30080(10) 0.0390(5) Uani 1 1 d . . . . .
H3A H -0.1245 1.0243 0.3132 0.059 Uiso 1 1 calc GR . . . .
H3B H -0.1030 1.0819 0.2643 0.059 Uiso 1 1 calc GR . . . .
H3C H -0.0583 1.0508 0.3350 0.059 Uiso 1 1 calc GR . . . .
B6 B 0.61750(8) 0.2841(3) 0.72993(9) 0.0234(4) Uani 1 1 d . . . . .
B3 B 0.12395(8) 0.7062(3) 0.39730(9) 0.0243(4) Uani 1 1 d . . . . .
C20 C 0.35310(9) 0.4507(3) 0.53201(10) 0.0459(6) Uani 1 1 d . . . . .
H20A H 0.3403 0.3924 0.4929 0.069 Uiso 1 1 calc GR . . . .
H20B H 0.3463 0.5641 0.5233 0.069 Uiso 1 1 calc GR . . . .
H20C H 0.3320 0.4140 0.5541 0.069 Uiso 1 1 calc GR . . . .
B1 B -0.10689(8) 0.7906(3) 0.40270(10) 0.0295(5) Uani 1 1 d . . . . .
C19 C 0.43785(10) 0.5176(2) 0.63222(11) 0.0448(5) Uani 1 1 d . . . . .
H19A H 0.4147 0.4934 0.6533 0.067 Uiso 1 1 calc GR . . . .
H19B H 0.4351 0.6309 0.6225 0.067 Uiso 1 1 calc GR . . . .
H19C H 0.4774 0.4901 0.6593 0.067 Uiso 1 1 calc GR . . . .
B4 B 0.38964(8) 0.0893(3) 0.50967(9) 0.0306(5) Uani 1 1 d . . . . .
H2A H 0.0076(7) 0.875(2) 0.4806(8) 0.017(4) Uiso 1 1 d . . . . .
H3D H 0.1641(8) 0.679(2) 0.3974(9) 0.028(5) Uiso 1 1 d . . . . .
H3E H 0.0960(9) 0.772(3) 0.3556(10) 0.037(6) Uiso 1 1 d . . . . .
H3F H 0.1042(9) 0.596(3) 0.4079(10) 0.041(6) Uiso 1 1 d . . . . .
H1A H -0.0973(9) 0.918(3) 0.4125(10) 0.042(6) Uiso 1 1 d . . . . .
H1B H -0.1511(10) 0.772(3) 0.3687(11) 0.052(7) Uiso 1 1 d . . . . .
H1C H -0.0929(9) 0.712(3) 0.4448(10) 0.045(6) Uiso 1 1 d . . . . .
H5 H 0.5061(7) 0.109(2) 0.5326(8) 0.015(4) Uiso 1 1 d . . . . .
H4A H 0.4101(8) -0.034(2) 0.5162(9) 0.030(5) Uiso 1 1 d . . . . .
H4B H 0.3934(8) 0.160(2) 0.4737(10) 0.035(6) Uiso 1 1 d . . . . .
H4C H 0.3458(10) 0.085(3) 0.5029(10) 0.047(6) Uiso 1 1 d . . . . .
H3 H 0.5206(8) 0.225(2) 0.6501(7) 0.029(5) Uiso 1 1 d D . . . .
H2 H 0.1012(8) 0.929(2) 0.5196(7) 0.022(5) Uiso 1 1 d D . . . .
H4 H 0.6027(8) 0.101(2) 0.5813(8) 0.025(5) Uiso 1 1 d D . . . .
H1 H 0.0240(8) 0.743(2) 0.3804(9) 0.032(6) Uiso 1 1 d D . . . .
H6A H 0.5885(9) 0.382(3) 0.7031(9) 0.037(6) Uiso 1 1 d . . . . .
H6B H 0.5959(9) 0.193(3) 0.7448(9) 0.039(6) Uiso 1 1 d . . . . .
H6C H 0.6572(9) 0.327(3) 0.7705(10) 0.039(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P3 N3 1.6780(12) . ?
P3 C21 1.8600(15) . ?
P3 C17 1.8592(17) . ?
P3 B4 1.9262(19) . ?
P002 N4 1.6823(12) . ?
P002 C29 1.8605(15) . ?
P002 C25 1.8633(16) . ?
P002 B6 1.9258(18) . ?
P2 N2 1.6813(13) . ?
P2 C13 1.8616(15) . ?
P2 C9 1.8617(17) . ?
P2 B3 1.9398(18) . ?
P1 N1 1.6791(13) . ?
P1 C1 1.8633(17) . ?
P1 C5 1.8632(17) . ?
P1 B1 1.9241(19) . ?
N3 B5 1.419(2) . ?
N3 H3 0.841(15) . ?
N4 B5 1.423(2) . ?
N4 H4 0.839(14) . ?
N2 B2 1.426(2) . ?
N2 H2 0.828(14) . ?
N1 B2 1.415(2) . ?
N1 H1 0.833(15) . ?
C29 C32 1.533(2) . ?
C29 C30 1.539(2) . ?
C29 C31 1.534(2) . ?
C13 C14 1.538(2) . ?
C13 C15 1.537(2) . ?
C13 C16 1.529(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.529(2) . ?
C21 C24 1.536(2) . ?
C21 C22 1.533(2) . ?
C21 C23 1.537(2) . ?
C9 C11 1.543(2) . ?
C9 C12 1.540(2) . ?
C25 C28 1.532(2) . ?
C25 C26 1.542(2) . ?
C25 C27 1.541(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C1 C4 1.533(2) . ?
C1 C2 1.524(2) . ?
C1 C3 1.548(2) . ?
C5 C7 1.532(2) . ?
C5 C6 1.537(2) . ?
C5 C8 1.537(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
B5 H5 1.069(16) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 C18 1.545(3) . ?
C17 C20 1.531(3) . ?
C17 C19 1.530(3) . ?
C6 H6D 0.9800 . ?
C6 H6E 0.9800 . ?
C6 H6F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9800 . ?
B2 H2A 1.082(17) . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
B6 H6A 1.11(2) . ?
B6 H6B 1.11(2) . ?
B6 H6C 1.12(2) . ?
B3 H3D 1.086(19) . ?
B3 H3E 1.09(2) . ?
B3 H3F 1.15(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
B1 H1A 1.11(2) . ?
B1 H1B 1.09(2) . ?
B1 H1C 1.13(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
B4 H4A 1.15(2) . ?
B4 H4B 1.10(2) . ?
B4 H4C 1.09(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 P3 C21 103.29(6) . . ?
N3 P3 C17 105.39(7) . . ?
N3 P3 B4 112.98(7) . . ?
C21 P3 B4 111.13(9) . . ?
C17 P3 C21 112.92(7) . . ?
C17 P3 B4 110.83(10) . . ?
N4 P002 C29 103.26(7) . . ?
N4 P002 C25 105.39(7) . . ?
N4 P002 B6 114.15(7) . . ?
C29 P002 C25 113.32(7) . . ?
C29 P002 B6 110.47(8) . . ?
C25 P002 B6 110.08(8) . . ?
N2 P2 C13 102.77(7) . . ?
N2 P2 C9 105.40(7) . . ?
N2 P2 B3 113.62(7) . . ?
C13 P2 B3 111.08(8) . . ?
C9 P2 C13 112.87(7) . . ?
C9 P2 B3 110.80(9) . . ?
N1 P1 C1 103.59(7) . . ?
N1 P1 C5 104.54(7) . . ?
N1 P1 B1 113.48(8) . . ?
C1 P1 B1 111.35(9) . . ?
C5 P1 C1 113.15(7) . . ?
C5 P1 B1 110.42(9) . . ?
P3 N3 H3 116.4(13) . . ?
B5 N3 P3 125.12(10) . . ?
B5 N3 H3 117.0(13) . . ?
P002 N4 H4 112.4(13) . . ?
B5 N4 P002 132.16(11) . . ?
B5 N4 H4 115.1(13) . . ?
P2 N2 H2 114.9(13) . . ?
B2 N2 P2 132.72(11) . . ?
B2 N2 H2 112.0(13) . . ?
P1 N1 H1 114.2(14) . . ?
B2 N1 P1 126.39(11) . . ?
B2 N1 H1 119.1(14) . . ?
C32 C29 P002 113.30(11) . . ?
C32 C29 C30 109.50(13) . . ?
C32 C29 C31 107.96(13) . . ?
C30 C29 P002 111.16(11) . . ?
C31 C29 P002 105.87(11) . . ?
C31 C29 C30 108.86(14) . . ?
C14 C13 P2 113.34(11) . . ?
C15 C13 P2 110.97(11) . . ?
C15 C13 C14 109.60(13) . . ?
C16 C13 P2 106.12(11) . . ?
C16 C13 C14 108.18(14) . . ?
C16 C13 C15 108.43(14) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C24 C21 P3 111.04(11) . . ?
C24 C21 C23 108.71(14) . . ?
C22 C21 P3 114.07(11) . . ?
C22 C21 C24 109.34(13) . . ?
C22 C21 C23 108.13(15) . . ?
C23 C21 P3 105.32(11) . . ?
C10 C9 P2 114.15(11) . . ?
C10 C9 C11 109.42(14) . . ?
C10 C9 C12 108.51(14) . . ?
C11 C9 P2 109.56(11) . . ?
C12 C9 P2 106.41(12) . . ?
C12 C9 C11 108.63(14) . . ?
C28 C25 P002 114.11(11) . . ?
C28 C25 C26 108.54(14) . . ?
C28 C25 C27 109.79(13) . . ?
C26 C25 P002 106.20(11) . . ?
C27 C25 P002 109.67(11) . . ?
C27 C25 C26 108.33(13) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C1 P1 111.36(12) . . ?
C4 C1 C3 107.83(15) . . ?
C2 C1 P1 113.81(12) . . ?
C2 C1 C4 109.93(14) . . ?
C2 C1 C3 107.94(16) . . ?
C3 C1 P1 105.66(12) . . ?
C7 C5 P1 113.11(12) . . ?
C7 C5 C6 109.97(14) . . ?
C7 C5 C8 108.59(15) . . ?
C6 C5 P1 109.89(11) . . ?
C8 C5 P1 106.75(11) . . ?
C8 C5 C6 108.38(14) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 . . ?
N3 B5 N4 123.88(13) . . ?
N3 B5 H5 118.6(9) . . ?
N4 B5 H5 117.5(9) . . ?
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 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C17 P3 106.09(12) . . ?
C20 C17 P3 110.00(14) . . ?
C20 C17 C18 108.45(15) . . ?
C19 C17 P3 113.33(13) . . ?
C19 C17 C18 108.49(17) . . ?
C19 C17 C20 110.27(17) . . ?
C5 C6 H6D 109.5 . . ?
C5 C6 H6E 109.5 . . ?
C5 C6 H6F 109.5 . . ?
H6D C6 H6E 109.5 . . ?
H6D C6 H6F 109.5 . . ?
H6E C6 H6F 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C4 H4D 109.5 . . ?
C1 C4 H4E 109.5 . . ?
C1 C4 H4F 109.5 . . ?
H4D C4 H4E 109.5 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
N2 B2 H2A 118.5(9) . . ?
N1 B2 N2 123.30(14) . . ?
N1 B2 H2A 118.1(9) . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P002 B6 H6A 108.1(11) . . ?
P002 B6 H6B 106.0(11) . . ?
P002 B6 H6C 105.6(11) . . ?
H6A B6 H6B 112.5(15) . . ?
H6A B6 H6C 113.4(16) . . ?
H6B B6 H6C 110.7(15) . . ?
P2 B3 H3D 104.4(10) . . ?
P2 B3 H3E 106.2(11) . . ?
P2 B3 H3F 107.3(11) . . ?
H3D B3 H3E 111.3(15) . . ?
H3D B3 H3F 111.5(15) . . ?
H3E B3 H3F 115.4(15) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 B1 H1A 104.0(11) . . ?
P1 B1 H1B 104.0(12) . . ?
P1 B1 H1C 107.6(11) . . ?
H1A B1 H1B 111.1(17) . . ?
H1A B1 H1C 115.5(16) . . ?
H1B B1 H1C 113.4(17) . . ?
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 . . ?
P3 B4 H4A 107.8(10) . . ?
P3 B4 H4B 105.3(11) . . ?
P3 B4 H4C 105.1(12) . . ?
H4A B4 H4B 113.4(14) . . ?
H4A B4 H4C 113.1(16) . . ?
H4B B4 H4C 111.5(16) . . ?

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
P3 N3 B5 N4 175.56(12) . . . . ?
P002 N4 B5 N3 0.1(3) . . . . ?
P2 N2 B2 N1 -0.7(3) . . . . ?
P1 N1 B2 N2 -179.63(12) . . . . ?
N3 P3 C21 C24 167.12(11) . . . . ?
N3 P3 C21 C22 43.03(13) . . . . ?
N3 P3 C21 C23 -75.37(12) . . . . ?
N3 P3 C17 C18 49.86(15) . . . . ?
N3 P3 C17 C20 166.96(12) . . . . ?
N3 P3 C17 C19 -69.08(15) . . . . ?
N4 P002 C29 C32 -42.34(13) . . . . ?
N4 P002 C29 C30 -166.15(12) . . . . ?
N4 P002 C29 C31 75.78(11) . . . . ?
N4 P002 C25 C28 70.77(12) . . . . ?
N4 P002 C25 C26 -48.75(12) . . . . ?
N4 P002 C25 C27 -165.60(11) . . . . ?
N2 P2 C13 C14 -40.32(13) . . . . ?
N2 P2 C13 C15 -164.15(11) . . . . ?
N2 P2 C13 C16 78.26(12) . . . . ?
N2 P2 C9 C10 69.34(12) . . . . ?
N2 P2 C9 C11 -167.57(11) . . . . ?
N2 P2 C9 C12 -50.31(13) . . . . ?
N1 P1 C1 C4 165.93(12) . . . . ?
N1 P1 C1 C2 41.00(14) . . . . ?
N1 P1 C1 C3 -77.25(13) . . . . ?
N1 P1 C5 C7 -67.29(13) . . . . ?
N1 P1 C5 C6 169.40(11) . . . . ?
N1 P1 C5 C8 52.07(13) . . . . ?
C29 P002 N4 B5 -132.90(15) . . . . ?
C29 P002 C25 C28 -41.42(13) . . . . ?
C29 P002 C25 C26 -160.94(11) . . . . ?
C29 P002 C25 C27 82.21(12) . . . . ?
C13 P2 N2 B2 -136.27(16) . . . . ?
C13 P2 C9 C10 -42.07(13) . . . . ?
C13 P2 C9 C11 81.03(13) . . . . ?
C13 P2 C9 C12 -161.71(11) . . . . ?
C21 P3 N3 B5 142.57(13) . . . . ?
C21 P3 C17 C18 161.90(13) . . . . ?
C21 P3 C17 C20 -81.00(14) . . . . ?
C21 P3 C17 C19 42.96(16) . . . . ?
C9 P2 N2 B2 105.33(16) . . . . ?
C9 P2 C13 C14 72.70(13) . . . . ?
C9 P2 C13 C15 -51.13(13) . . . . ?
C9 P2 C13 C16 -168.72(11) . . . . ?
C25 P002 N4 B5 107.97(16) . . . . ?
C25 P002 C29 C32 71.14(13) . . . . ?
C25 P002 C29 C30 -52.67(13) . . . . ?
C25 P002 C29 C31 -170.73(10) . . . . ?
C1 P1 N1 B2 123.40(15) . . . . ?
C1 P1 C5 C7 44.73(14) . . . . ?
C1 P1 C5 C6 -78.58(13) . . . . ?
C1 P1 C5 C8 164.09(11) . . . . ?
C5 P1 N1 B2 -117.88(15) . . . . ?
C5 P1 C1 C4 53.33(14) . . . . ?
C5 P1 C1 C2 -71.60(14) . . . . ?
C5 P1 C1 C3 170.14(11) . . . . ?
C17 P3 N3 B5 -98.74(14) . . . . ?
C17 P3 C21 C24 53.80(14) . . . . ?
C17 P3 C21 C22 -70.29(14) . . . . ?
C17 P3 C21 C23 171.30(12) . . . . ?
B6 P002 N4 B5 -12.94(19) . . . . ?
B6 P002 C29 C32 -164.80(12) . . . . ?
B6 P002 C29 C30 71.39(14) . . . . ?
B6 P002 C29 C31 -46.67(13) . . . . ?
B6 P002 C25 C28 -165.70(11) . . . . ?
B6 P002 C25 C26 74.78(12) . . . . ?
B6 P002 C25 C27 -42.07(13) . . . . ?
B3 P2 N2 B2 -16.16(19) . . . . ?
B3 P2 C13 C14 -162.17(12) . . . . ?
B3 P2 C13 C15 74.01(13) . . . . ?
B3 P2 C13 C16 -43.59(14) . . . . ?
B3 P2 C9 C10 -167.36(12) . . . . ?
B3 P2 C9 C11 -44.26(14) . . . . ?
B3 P2 C9 C12 73.00(13) . . . . ?
B1 P1 N1 B2 2.51(19) . . . . ?
B1 P1 C1 C4 -71.74(14) . . . . ?
B1 P1 C1 C2 163.32(13) . . . . ?
B1 P1 C1 C3 45.07(14) . . . . ?
B1 P1 C5 C7 170.30(12) . . . . ?
B1 P1 C5 C6 47.00(14) . . . . ?
B1 P1 C5 C8 -70.33(14) . . . . ?
B4 P3 N3 B5 22.40(17) . . . . ?
B4 P3 C21 C24 -71.46(14) . . . . ?
B4 P3 C21 C22 164.45(13) . . . . ?
B4 P3 C21 C23 46.05(14) . . . . ?
B4 P3 C17 C18 -72.68(15) . . . . ?
B4 P3 C17 C20 44.42(15) . . . . ?
B4 P3 C17 C19 168.38(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1818070'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT415_compound2           
;
PROBLEM: Short Inter D-H..H-X       H00V   ..  H00B    ..       2.09 Ang.  
RESPONSE: Weak interaction between a B-H group and a N-H group of 
the next molecule
;
# end Validation Reply Form
_audit_creation_date             2017-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H23 B N P'
_chemical_formula_sum            'C8 H23 B N P'
_chemical_formula_weight         175.05
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   6.3544(5)
_cell_length_b                   8.4271(7)
_cell_length_c                   11.7497(9)
_cell_angle_alpha                99.059(7)
_cell_angle_beta                 95.591(6)
_cell_angle_gamma                109.064(6)
_cell_volume                     579.74(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7066
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.195
_cell_measurement_theta_min      1.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9527
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'X-Shape 1.06, STOE & Cie GmbH, Darmstadt, 1999.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.105
_diffrn_reflns_theta_min         1.778
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1938
_reflns_number_total             2789
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+0.0137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H00B-N002
 0.89 with sigma of 0.02
 N002-H00A
 0.89 with sigma of 0.02
3.a Idealised Me refined as rotating group:
 C005(H00C,H00D,H00E), C006(H00F,H00G,H00H), C007(H00I,H00J,H00K), C008(H00L,
 H00M,H00N), C009(H00O,H00P,H00Q), C00A(H00R,H00S,H00T)
;
_atom_sites_solution_hydrogens   mixed
_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
P001 P 0.59622(9) 0.26438(7) 0.69000(5) 0.01870(15) Uani 1 1 d . . . . .
N002 N 0.3755(3) 0.2217(2) 0.58822(15) 0.0227(4) Uani 1 1 d D . . . .
C003 C 0.5019(3) 0.1611(3) 0.81461(17) 0.0225(4) Uani 1 1 d . . . . .
C004 C 0.7058(3) 0.5016(3) 0.73120(18) 0.0235(4) Uani 1 1 d . . . . .
C005 C 0.7058(4) 0.1499(3) 0.8900(2) 0.0304(5) Uani 1 1 d . . . . .
H00C H 0.7805 0.0861 0.8417 0.046 Uiso 1 1 calc GR . . . .
H00D H 0.6550 0.0908 0.9531 0.046 Uiso 1 1 calc GR . . . .
H00E H 0.8121 0.2657 0.9235 0.046 Uiso 1 1 calc GR . . . .
C006 C 0.8833(4) 0.5669(3) 0.84217(19) 0.0276(5) Uani 1 1 d . . . . .
H00F H 0.8118 0.5323 0.9089 0.041 Uiso 1 1 calc GR . . . .
H00G H 0.9491 0.6922 0.8562 0.041 Uiso 1 1 calc GR . . . .
H00H H 1.0022 0.5180 0.8323 0.041 Uiso 1 1 calc GR . . . .
C007 C 0.3739(4) 0.2487(3) 0.8913(2) 0.0311(5) Uani 1 1 d . . . . .
H00I H 0.4770 0.3616 0.9335 0.047 Uiso 1 1 calc GR . . . .
H00J H 0.3129 0.1783 0.9474 0.047 Uiso 1 1 calc GR . . . .
H00K H 0.2499 0.2625 0.8421 0.047 Uiso 1 1 calc GR . . . .
C008 C 0.3407(4) -0.0219(3) 0.7592(2) 0.0317(5) Uani 1 1 d . . . . .
H00L H 0.2016 -0.0168 0.7186 0.048 Uiso 1 1 calc GR . . . .
H00M H 0.3046 -0.0885 0.8205 0.048 Uiso 1 1 calc GR . . . .
H00N H 0.4133 -0.0769 0.7034 0.048 Uiso 1 1 calc GR . . . .
C009 C 0.5174(4) 0.5761(3) 0.7462(2) 0.0331(5) Uani 1 1 d . . . . .
H00O H 0.4083 0.5380 0.6738 0.050 Uiso 1 1 calc GR . . . .
H00P H 0.5825 0.7016 0.7639 0.050 Uiso 1 1 calc GR . . . .
H00Q H 0.4412 0.5364 0.8103 0.050 Uiso 1 1 calc GR . . . .
C00A C 0.8199(4) 0.5652(3) 0.6290(2) 0.0347(5) Uani 1 1 d . . . . .
H00R H 0.9495 0.5276 0.6221 0.052 Uiso 1 1 calc GR . . . .
H00S H 0.8711 0.6907 0.6435 0.052 Uiso 1 1 calc GR . . . .
H00T H 0.7115 0.5179 0.5564 0.052 Uiso 1 1 calc GR . . . .
B00B B 0.8150(4) 0.1788(4) 0.6277(2) 0.0282(5) Uani 1 1 d . . . . .
H00U H 0.811(5) 0.201(4) 0.538(3) 0.044(8) Uiso 1 1 d . . . . .
H00V H 0.977(4) 0.255(3) 0.685(2) 0.031(7) Uiso 1 1 d . . . . .
H00W H 0.763(5) 0.041(4) 0.632(3) 0.047(8) Uiso 1 1 d . . . . .
H00A H 0.357(5) 0.130(3) 0.536(2) 0.035(7) Uiso 1 1 d D . . . .
H00B H 0.252(4) 0.235(4) 0.608(3) 0.046(8) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 N002 1.6536(18) . ?
P001 C003 1.869(2) . ?
P001 C004 1.853(2) . ?
P001 B00B 1.917(2) . ?
N002 H00A 0.871(17) . ?
N002 H00B 0.876(17) . ?
C003 C005 1.535(3) . ?
C003 C007 1.531(3) . ?
C003 C008 1.540(3) . ?
C004 C006 1.535(3) . ?
C004 C009 1.535(3) . ?
C004 C00A 1.541(3) . ?
C005 H00C 0.9800 . ?
C005 H00D 0.9800 . ?
C005 H00E 0.9800 . ?
C006 H00F 0.9800 . ?
C006 H00G 0.9800 . ?
C006 H00H 0.9800 . ?
C007 H00I 0.9800 . ?
C007 H00J 0.9800 . ?
C007 H00K 0.9800 . ?
C008 H00L 0.9800 . ?
C008 H00M 0.9800 . ?
C008 H00N 0.9800 . ?
C009 H00O 0.9800 . ?
C009 H00P 0.9800 . ?
C009 H00Q 0.9800 . ?
C00A H00R 0.9800 . ?
C00A H00S 0.9800 . ?
C00A H00T 0.9800 . ?
B00B H00U 1.10(3) . ?
B00B H00V 1.11(3) . ?
B00B H00W 1.11(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N002 P001 C003 109.21(10) . . ?
N002 P001 C004 103.71(10) . . ?
N002 P001 B00B 110.24(10) . . ?
C003 P001 B00B 109.55(11) . . ?
C004 P001 C003 112.49(10) . . ?
C004 P001 B00B 111.49(11) . . ?
P001 N002 H00A 111.8(18) . . ?
P001 N002 H00B 119(2) . . ?
H00A N002 H00B 116(3) . . ?
C005 C003 P001 109.61(14) . . ?
C005 C003 C008 108.79(18) . . ?
C007 C003 P001 114.76(15) . . ?
C007 C003 C005 109.79(17) . . ?
C007 C003 C008 107.84(18) . . ?
C008 C003 P001 105.82(14) . . ?
C006 C004 P001 111.92(15) . . ?
C006 C004 C00A 108.41(18) . . ?
C009 C004 P001 112.47(15) . . ?
C009 C004 C006 109.90(18) . . ?
C009 C004 C00A 107.96(19) . . ?
C00A C004 P001 105.95(15) . . ?
C003 C005 H00C 109.5 . . ?
C003 C005 H00D 109.5 . . ?
C003 C005 H00E 109.5 . . ?
H00C C005 H00D 109.5 . . ?
H00C C005 H00E 109.5 . . ?
H00D C005 H00E 109.5 . . ?
C004 C006 H00F 109.5 . . ?
C004 C006 H00G 109.5 . . ?
C004 C006 H00H 109.5 . . ?
H00F C006 H00G 109.5 . . ?
H00F C006 H00H 109.5 . . ?
H00G C006 H00H 109.5 . . ?
C003 C007 H00I 109.5 . . ?
C003 C007 H00J 109.5 . . ?
C003 C007 H00K 109.5 . . ?
H00I C007 H00J 109.5 . . ?
H00I C007 H00K 109.5 . . ?
H00J C007 H00K 109.5 . . ?
C003 C008 H00L 109.5 . . ?
C003 C008 H00M 109.5 . . ?
C003 C008 H00N 109.5 . . ?
H00L C008 H00M 109.5 . . ?
H00L C008 H00N 109.5 . . ?
H00M C008 H00N 109.5 . . ?
C004 C009 H00O 109.5 . . ?
C004 C009 H00P 109.5 . . ?
C004 C009 H00Q 109.5 . . ?
H00O C009 H00P 109.5 . . ?
H00O C009 H00Q 109.5 . . ?
H00P C009 H00Q 109.5 . . ?
C004 C00A H00R 109.5 . . ?
C004 C00A H00S 109.5 . . ?
C004 C00A H00T 109.5 . . ?
H00R C00A H00S 109.5 . . ?
H00R C00A H00T 109.5 . . ?
H00S C00A H00T 109.5 . . ?
P001 B00B H00U 105.2(15) . . ?
P001 B00B H00V 105.1(13) . . ?
P001 B00B H00W 107.2(16) . . ?
H00U B00B H00V 113(2) . . ?
H00U B00B H00W 113(2) . . ?
H00V B00B H00W 112(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
N002 P001 C003 C005 162.17(15) . . . . ?
N002 P001 C003 C007 -73.76(17) . . . . ?
N002 P001 C003 C008 45.02(17) . . . . ?
N002 P001 C004 C006 168.55(15) . . . . ?
N002 P001 C004 C009 44.25(18) . . . . ?
N002 P001 C004 C00A -73.48(16) . . . . ?
C003 P001 C004 C006 50.68(18) . . . . ?
C003 P001 C004 C009 -73.63(17) . . . . ?
C003 P001 C004 C00A 168.65(14) . . . . ?
C004 P001 C003 C005 -83.25(17) . . . . ?
C004 P001 C003 C007 40.82(18) . . . . ?
C004 P001 C003 C008 159.60(14) . . . . ?
B00B P001 C003 C005 41.35(18) . . . . ?
B00B P001 C003 C007 165.41(16) . . . . ?
B00B P001 C003 C008 -75.81(17) . . . . ?
B00B P001 C004 C006 -72.85(18) . . . . ?
B00B P001 C004 C009 162.85(16) . . . . ?
B00B P001 C004 C00A 45.12(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1818071'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2017-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H57 Al N2 P2'
_chemical_formula_sum            'C24 H57 Al N2 P2'
_chemical_formula_weight         462.63
_chemical_absolute_configuration syn
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# start Validation Reply Form
_vrf_PLAT111_compound4           
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE: ...
;
_vrf_PLAT113_compound4           
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P21/n Check 
RESPONSE:Centre of Symmetry is not fulfilled due to the H atom
 at one of the Phosphorus atoms and due to the different Al-N
 and N-P bonds of the two different groups
 (tBu2P-NH- and tBu2(H)P-NH-) bond to the Al atom.
;
# end Validation Reply Form


_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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   16.5685(6)
_cell_length_b                   11.5095(4)
_cell_length_c                   17.2952(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.2010(10)
_cell_angle_gamma                90
_cell_volume                     2984.19(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      25.256
_cell_measurement_theta_min      2.603
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1362 before and 0.0560 after correction. The Ratio of minimum to maximum transmission is 0.9687. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.127
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50020
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.300
_diffrn_reflns_theta_min         2.197
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9538
_reflns_number_total             10696
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 4067 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         10696
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+1.9154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0979
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53(12)
 0.47(12)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N4-H4
 0.9 with sigma of 0.02
 N3-H3
 0.9 with sigma of 0.02
 N1-H1
 0.9 with sigma of 0.02
 N2-H2
 0.9 with sigma of 0.02
4.a Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C2(H2A,H2B,H2C),
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_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
C8 C 0.3162(4) 0.8520(4) 0.5316(4) 0.0310(12) Uani 1 1 d . . . . .
H8A H 0.296748 0.922000 0.548634 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.311247 0.860834 0.474541 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.377259 0.836831 0.569928 0.046 Uiso 1 1 calc GR . . . .
C26 C 0.9018(4) -0.1291(5) 0.5049(4) 0.0390(14) Uani 1 1 d . . . . .
H26A H 0.845032 -0.162439 0.494580 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.948480 -0.182270 0.537963 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.904353 -0.114311 0.451351 0.058 Uiso 1 1 calc GR . . . .
C28 C 1.0063(3) 0.0377(5) 0.5767(4) 0.0367(13) Uani 1 1 d . . . . .
H28A H 1.016795 0.042119 0.526313 0.055 Uiso 1 1 calc GR . . . .
H28B H 1.051215 -0.010162 0.618554 0.055 Uiso 1 1 calc GR . . . .
H28C H 1.008700 0.114256 0.599577 0.055 Uiso 1 1 calc GR . . . .
H1 H 0.215(2) 0.479(4) 0.511(2) 0.010(11) Uiso 1 1 d D . . . .
H4 H 0.715(2) -0.008(4) 0.670(2) 0.022(13) Uiso 1 1 d D . . . .
H3 H 0.711(6) -0.007(5) 0.454(5) 0.09(3) Uiso 1 1 d D . . . .
H1A H 0.389(3) 0.617(3) 0.601(2) 0.012(10) Uiso 1 1 d . . . . .
H3D H 0.852(3) 0.188(4) 0.541(3) 0.024(11) Uiso 1 1 d . . . . .
C1 C 0.3341(3) 0.5769(4) 0.4423(3) 0.0181(10) Uani 1 1 d . . . . .
C2 C 0.2495(4) 0.5316(5) 0.3682(3) 0.0295(12) Uani 1 1 d . . . . .
H2A H 0.227611 0.465067 0.386841 0.044 Uiso 1 1 calc GR . . . .
H2B H 0.263168 0.509986 0.321517 0.044 Uiso 1 1 calc GR . . . .
H2C H 0.204878 0.591386 0.349977 0.044 Uiso 1 1 calc GR . . . .
C3 C 0.3698(4) 0.6840(4) 0.4131(4) 0.0297(12) Uani 1 1 d . . . . .
H3A H 0.392433 0.660310 0.372856 0.045 Uiso 1 1 calc GR . . . .
H3B H 0.416902 0.719282 0.461742 0.045 Uiso 1 1 calc GR . . . .
H3C H 0.322446 0.739052 0.386615 0.045 Uiso 1 1 calc GR . . . .
C4 C 0.4047(4) 0.4820(5) 0.4700(4) 0.0281(12) Uani 1 1 d . . . . .
H4A H 0.459355 0.511770 0.513522 0.042 Uiso 1 1 calc GR . . . .
H4B H 0.414699 0.457238 0.421816 0.042 Uiso 1 1 calc GR . . . .
H4C H 0.384787 0.417283 0.492300 0.042 Uiso 1 1 calc GR . . . .
C5 C 0.2578(3) 0.7501(4) 0.5343(3) 0.0169(10) Uani 1 1 d . . . . .
C6 C 0.1648(4) 0.7566(4) 0.4599(4) 0.0279(12) Uani 1 1 d . . . . .
H6A H 0.170427 0.764147 0.407161 0.042 Uiso 1 1 calc GR . . . .
H6B H 0.133546 0.822714 0.467449 0.042 Uiso 1 1 calc GR . . . .
H6C H 0.132252 0.687092 0.458608 0.042 Uiso 1 1 calc GR . . . .
C7 C 0.2488(4) 0.7543(4) 0.6192(3) 0.0271(12) Uani 1 1 d . . . . .
H7A H 0.218940 0.824652 0.621829 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.307005 0.752255 0.665987 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.214786 0.688607 0.622692 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.3972(3) 0.4112(4) 0.7431(3) 0.0169(10) Uani 1 1 d . . . . .
C10 C 0.4123(3) 0.5299(4) 0.7875(3) 0.0271(11) Uani 1 1 d . . . . .
H10A H 0.469187 0.530238 0.836229 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.366019 0.544129 0.805701 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.411301 0.589518 0.748258 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.4727(3) 0.3929(5) 0.7148(4) 0.0293(12) Uani 1 1 d . . . . .
H11A H 0.466357 0.317856 0.688597 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.529252 0.397449 0.763632 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.469391 0.452006 0.674364 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.4088(3) 0.3195(5) 0.8113(3) 0.0280(12) Uani 1 1 d . . . . .
H12A H 0.467246 0.326239 0.857318 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.401560 0.243416 0.786519 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.364681 0.331463 0.832803 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.2366(3) 0.2436(3) 0.5847(3) 0.0155(9) Uani 1 1 d . . . . .
C14 C 0.1432(4) 0.2532(4) 0.5111(3) 0.0222(11) Uani 1 1 d . . . . .
H14A H 0.100524 0.269250 0.533631 0.033 Uiso 1 1 calc GR . . . .
H14B H 0.128161 0.181335 0.479948 0.033 Uiso 1 1 calc GR . . . .
H14C H 0.142479 0.314989 0.473498 0.033 Uiso 1 1 calc GR . . . .
C15 C 0.3000(4) 0.2073(4) 0.5452(4) 0.0261(12) Uani 1 1 d . . . . .
H15A H 0.278979 0.136558 0.513605 0.039 Uiso 1 1 calc GR . . . .
H15B H 0.358718 0.195341 0.589816 0.039 Uiso 1 1 calc GR . . . .
H15C H 0.301937 0.267405 0.507547 0.039 Uiso 1 1 calc GR . . . .
C16 C 0.2342(3) 0.1441(4) 0.6423(3) 0.0233(11) Uani 1 1 d . . . . .
H16A H 0.293117 0.131139 0.686281 0.035 Uiso 1 1 calc GR . . . .
H16B H 0.213293 0.074713 0.608792 0.035 Uiso 1 1 calc GR . . . .
H16C H 0.194741 0.163854 0.667845 0.035 Uiso 1 1 calc GR . . . .
C17 C 0.0151(3) 0.5146(4) 0.6374(3) 0.0169(9) Uani 1 1 d . . . . .
C18 C -0.0797(3) 0.4744(5) 0.6170(4) 0.0373(14) Uani 1 1 d . . . . .
H18A H -0.121664 0.529554 0.579532 0.056 Uiso 1 1 calc GR . . . .
H18B H -0.087157 0.468646 0.668963 0.056 Uiso 1 1 calc GR . . . .
H18C H -0.089973 0.399822 0.589633 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.0355(4) 0.6254(5) 0.6917(4) 0.0339(13) Uani 1 1 d . . . . .
H19A H 0.027855 0.610424 0.742802 0.051 Uiso 1 1 calc GR . . . .
H19B H -0.004546 0.686066 0.659633 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.095845 0.649049 0.706644 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.0190(4) 0.5425(4) 0.5524(3) 0.0252(11) Uani 1 1 d . . . . .
H20A H -0.027889 0.595830 0.520290 0.038 Uiso 1 1 calc GR . . . .
H20B H 0.011786 0.472198 0.520218 0.038 Uiso 1 1 calc GR . . . .
H20C H 0.075665 0.576928 0.563383 0.038 Uiso 1 1 calc GR . . . .
C21 C 0.1175(3) 0.3708(4) 0.8006(3) 0.0182(9) Uani 1 1 d . . . . .
C22 C 0.0298(4) 0.3596(5) 0.8105(4) 0.0297(12) Uani 1 1 d . . . . .
H22A H 0.000767 0.433918 0.800854 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.042463 0.333383 0.867193 0.045 Uiso 1 1 calc GR . . . .
H22C H -0.008592 0.304672 0.769605 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.1646(4) 0.2523(4) 0.8247(4) 0.0254(11) Uani 1 1 d . . . . .
H23A H 0.180607 0.236703 0.883973 0.038 Uiso 1 1 calc GR . . . .
H23B H 0.217401 0.253607 0.814885 0.038 Uiso 1 1 calc GR . . . .
H23C H 0.125116 0.192645 0.790325 0.038 Uiso 1 1 calc GR . . . .
C24 C 0.1770(4) 0.4604(4) 0.8625(3) 0.0284(12) Uani 1 1 d . . . . .
H24A H 0.233022 0.463433 0.858509 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.187040 0.439536 0.919593 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.148715 0.535133 0.848595 0.043 Uiso 1 1 calc GR . . . .
C25 C 0.9140(3) -0.0154(4) 0.5539(3) 0.0174(10) Uani 1 1 d . . . . .
C27 C 0.9052(4) -0.0374(5) 0.6377(3) 0.0282(12) Uani 1 1 d . . . . .
H27A H 0.946985 -0.096226 0.670184 0.042 Uiso 1 1 calc GR . . . .
H27B H 0.845706 -0.062838 0.624937 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.917512 0.033170 0.670350 0.042 Uiso 1 1 calc GR . . . .
C29 C 0.8147(3) 0.1276(4) 0.3865(3) 0.0171(9) Uani 1 1 d . . . . .
C30 C 0.7651(4) 0.2445(4) 0.3654(4) 0.0332(13) Uani 1 1 d . . . . .
H30A H 0.757155 0.269684 0.309703 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.799344 0.301341 0.407130 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.707910 0.235463 0.366267 0.050 Uiso 1 1 calc GR . . . .
C31 C 0.7572(5) 0.0374(5) 0.3206(4) 0.0427(16) Uani 1 1 d . . . . .
H31A H 0.786397 -0.036810 0.333922 0.064 Uiso 1 1 calc GR . . . .
H31B H 0.749118 0.060988 0.264529 0.064 Uiso 1 1 calc GR . . . .
H31C H 0.700112 0.031588 0.322185 0.064 Uiso 1 1 calc GR . . . .
C32 C 0.9044(4) 0.1435(6) 0.3834(4) 0.0473(17) Uani 1 1 d . . . . .
H32A H 0.895536 0.177864 0.329835 0.071 Uiso 1 1 calc GR . . . .
H32B H 0.932813 0.069275 0.389198 0.071 Uiso 1 1 calc GR . . . .
H32C H 0.941428 0.193355 0.429346 0.071 Uiso 1 1 calc GR . . . .
C33 C 0.6909(3) 0.2509(3) 0.5999(3) 0.0164(10) Uani 1 1 d . . . . .
C34 C 0.6256(4) 0.2881(4) 0.6370(4) 0.0318(13) Uani 1 1 d . . . . .
H34A H 0.644721 0.360635 0.666614 0.048 Uiso 1 1 calc GR . . . .
H34B H 0.624107 0.229839 0.676108 0.048 Uiso 1 1 calc GR . . . .
H34C H 0.566989 0.297073 0.591467 0.048 Uiso 1 1 calc GR . . . .
C35 C 0.7830(4) 0.2427(4) 0.6750(3) 0.0243(11) Uani 1 1 d . . . . .
H35A H 0.798980 0.316895 0.702812 0.036 Uiso 1 1 calc GR . . . .
H35B H 0.826232 0.220477 0.654422 0.036 Uiso 1 1 calc GR . . . .
H35C H 0.781708 0.185685 0.714940 0.036 Uiso 1 1 calc GR . . . .
C36 C 0.6937(3) 0.3500(4) 0.5411(3) 0.0231(11) Uani 1 1 d . . . . .
H36A H 0.735184 0.330631 0.517797 0.035 Uiso 1 1 calc GR . . . .
H36B H 0.712200 0.420552 0.573523 0.035 Uiso 1 1 calc GR . . . .
H36C H 0.635379 0.360438 0.495479 0.035 Uiso 1 1 calc GR . . . .
C37 C 0.5286(3) 0.0842(4) 0.4411(3) 0.0177(10) Uani 1 1 d . . . . .
C38 C 0.5152(3) -0.0348(4) 0.3974(3) 0.0275(11) Uani 1 1 d . . . . .
H38A H 0.456335 -0.039041 0.351792 0.041 Uiso 1 1 calc GR . . . .
H38B H 0.522491 -0.094833 0.438353 0.041 Uiso 1 1 calc GR . . . .
H38C H 0.558549 -0.044861 0.374746 0.041 Uiso 1 1 calc GR . . . .
C39 C 0.4521(3) 0.1014(5) 0.4678(4) 0.0298(12) Uani 1 1 d . . . . .
H39A H 0.455392 0.042692 0.508526 0.045 Uiso 1 1 calc GR . . . .
H39B H 0.395976 0.095419 0.418470 0.045 Uiso 1 1 calc GR . . . .
H39C H 0.457033 0.176752 0.493231 0.045 Uiso 1 1 calc GR . . . .
C40 C 0.5178(4) 0.1766(5) 0.3731(3) 0.0306(12) Uani 1 1 d . . . . .
H40A H 0.462984 0.163481 0.323340 0.046 Uiso 1 1 calc GR . . . .
H40B H 0.566958 0.171628 0.357745 0.046 Uiso 1 1 calc GR . . . .
H40C H 0.516630 0.252485 0.395677 0.046 Uiso 1 1 calc GR . . . .
C41 C 0.6711(3) -0.2526(4) 0.6559(3) 0.0171(10) Uani 1 1 d . . . . .
C42 C 0.6863(4) -0.2631(4) 0.5741(4) 0.0284(12) Uani 1 1 d . . . . .
H42A H 0.719884 -0.332241 0.577097 0.043 Uiso 1 1 calc GR . . . .
H42B H 0.718700 -0.196492 0.569260 0.043 Uiso 1 1 calc GR . . . .
H42C H 0.629728 -0.267096 0.525172 0.043 Uiso 1 1 calc GR . . . .
C43 C 0.6181(4) -0.3599(4) 0.6587(4) 0.0277(11) Uani 1 1 d . . . . .
H43A H 0.614813 -0.363116 0.712748 0.042 Uiso 1 1 calc GR . . . .
H43B H 0.647181 -0.428438 0.651525 0.042 Uiso 1 1 calc GR . . . .
H43C H 0.558910 -0.355473 0.613512 0.042 Uiso 1 1 calc GR . . . .
C44 C 0.7609(3) -0.2504(4) 0.7328(3) 0.0256(11) Uani 1 1 d . . . . .
H44A H 0.795257 -0.316781 0.731042 0.038 Uiso 1 1 calc GR . . . .
H44B H 0.752260 -0.252547 0.784212 0.038 Uiso 1 1 calc GR . . . .
H44C H 0.792215 -0.180664 0.731748 0.038 Uiso 1 1 calc GR . . . .
C45 C 0.5939(3) -0.0783(4) 0.7409(3) 0.0176(10) Uani 1 1 d . . . . .
C46 C 0.5209(3) 0.0175(4) 0.7146(3) 0.0244(11) Uani 1 1 d . . . . .
H46A H 0.517227 0.047639 0.764803 0.037 Uiso 1 1 calc GR . . . .
H46B H 0.464404 -0.015084 0.677095 0.037 Uiso 1 1 calc GR . . . .
H46C H 0.536065 0.079214 0.685839 0.037 Uiso 1 1 calc GR . . . .
C47 C 0.5623(4) -0.1807(4) 0.7767(3) 0.0275(11) Uani 1 1 d . . . . .
H47A H 0.544298 -0.153472 0.819402 0.041 Uiso 1 1 calc GR . . . .
H47B H 0.610038 -0.235653 0.801743 0.041 Uiso 1 1 calc GR . . . .
H47C H 0.512620 -0.217525 0.731347 0.041 Uiso 1 1 calc GR . . . .
C48 C 0.6796(3) -0.0276(5) 0.8106(3) 0.0271(11) Uani 1 1 d . . . . .
H48A H 0.726764 -0.083758 0.826079 0.041 Uiso 1 1 calc GR . . . .
H48B H 0.669689 -0.008472 0.859879 0.041 Uiso 1 1 calc GR . . . .
H48C H 0.696121 0.041326 0.789465 0.041 Uiso 1 1 calc GR . . . .
N1 N 0.2606(3) 0.5015(3) 0.5566(3) 0.0151(8) Uani 1 1 d D . . . .
N2 N 0.1937(3) 0.4422(3) 0.6919(2) 0.0162(8) Uani 1 1 d D . . . .
N3 N 0.7288(2) 0.0512(3) 0.4892(2) 0.0169(8) Uani 1 1 d D . . . .
N4 N 0.6642(3) -0.0112(3) 0.6265(2) 0.0130(8) Uani 1 1 d D . . . .
Al1 Al 0.27314(8) 0.39579(10) 0.64818(8) 0.0106(3) Uani 1 1 d . . . . .
Al2 Al 0.64934(8) 0.09563(10) 0.54125(8) 0.0107(3) Uani 1 1 d . . . . .
P1 P 0.31010(7) 0.60838(9) 0.53495(7) 0.0118(2) Uani 1 1 d . . . . .
P2 P 0.09615(7) 0.38966(9) 0.68435(7) 0.0141(2) Uani 1 1 d . . . . .
P3 P 0.82346(7) 0.08669(9) 0.49308(7) 0.0140(2) Uani 1 1 d . . . . .
P4 P 0.59953(7) -0.11707(9) 0.63667(7) 0.0119(2) Uani 1 1 d . . . . .
H2 H 0.215(4) 0.502(4) 0.726(3) 0.031(15) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C8 C5 1.534(6) . ?
C26 C25 1.525(7) . ?
C28 C25 1.534(7) . ?
C1 C2 1.532(7) . ?
C1 C3 1.542(6) . ?
C1 C4 1.522(7) . ?
C1 P1 1.843(5) . ?
C5 C6 1.531(7) . ?
C5 C7 1.538(7) . ?
C5 P1 1.845(4) . ?
C9 C10 1.534(7) . ?
C9 C11 1.539(7) . ?
C9 C12 1.533(7) . ?
C9 Al1 2.020(5) . ?
C13 C14 1.533(7) . ?
C13 C15 1.535(7) . ?
C13 C16 1.529(6) . ?
C13 Al1 2.018(4) . ?
C17 C18 1.528(7) . ?
C17 C19 1.533(7) . ?
C17 C20 1.534(7) . ?
C17 P2 1.898(4) . ?
C21 C22 1.540(7) . ?
C21 C23 1.537(7) . ?
C21 C24 1.511(7) . ?
C21 P2 1.900(5) . ?
C25 C27 1.539(7) . ?
C25 P3 1.842(4) . ?
C29 C30 1.537(7) . ?
C29 C31 1.536(8) . ?
C29 C32 1.520(7) . ?
C29 P3 1.848(5) . ?
C33 C34 1.537(7) . ?
C33 C35 1.529(7) . ?
C33 C36 1.541(6) . ?
C33 Al2 2.025(4) . ?
C37 C38 1.533(7) . ?
C37 C39 1.536(7) . ?
C37 C40 1.539(7) . ?
C37 Al2 2.018(5) . ?
C41 C42 1.544(7) . ?
C41 C43 1.528(6) . ?
C41 C44 1.516(7) . ?
C41 P4 1.901(4) . ?
C45 C46 1.555(7) . ?
C45 C47 1.524(6) . ?
C45 C48 1.534(7) . ?
C45 P4 1.897(5) . ?
N1 Al1 1.937(4) . ?
N1 P1 1.608(4) . ?
N2 Al1 1.853(4) . ?
N2 P2 1.679(4) . ?
N3 Al2 1.953(4) . ?
N3 P3 1.595(4) . ?
N4 Al2 1.854(4) . ?
N4 P4 1.681(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 109.9(4) . . ?
C2 C1 P1 109.6(3) . . ?
C3 C1 P1 112.5(3) . . ?
C4 C1 C2 109.0(4) . . ?
C4 C1 C3 109.0(4) . . ?
C4 C1 P1 106.8(3) . . ?
C8 C5 C7 108.9(4) . . ?
C8 C5 P1 112.0(3) . . ?
C6 C5 C8 111.0(4) . . ?
C6 C5 C7 109.2(4) . . ?
C6 C5 P1 110.5(3) . . ?
C7 C5 P1 105.0(3) . . ?
C10 C9 C11 107.4(4) . . ?
C10 C9 Al1 112.2(3) . . ?
C11 C9 Al1 114.4(3) . . ?
C12 C9 C10 106.7(4) . . ?
C12 C9 C11 107.4(4) . . ?
C12 C9 Al1 108.4(3) . . ?
C14 C13 C15 106.8(4) . . ?
C14 C13 Al1 110.7(3) . . ?
C15 C13 Al1 112.0(3) . . ?
C16 C13 C14 107.4(4) . . ?
C16 C13 C15 107.3(4) . . ?
C16 C13 Al1 112.4(3) . . ?
C18 C17 C19 109.3(4) . . ?
C18 C17 C20 107.5(4) . . ?
C18 C17 P2 109.9(3) . . ?
C19 C17 C20 109.0(4) . . ?
C19 C17 P2 115.9(3) . . ?
C20 C17 P2 104.9(3) . . ?
C22 C21 P2 111.6(3) . . ?
C23 C21 C22 106.8(4) . . ?
C23 C21 P2 103.5(3) . . ?
C24 C21 C22 109.9(4) . . ?
C24 C21 C23 108.1(4) . . ?
C24 C21 P2 116.3(3) . . ?
C26 C25 C28 111.5(5) . . ?
C26 C25 C27 109.8(4) . . ?
C26 C25 P3 110.3(3) . . ?
C28 C25 C27 107.9(4) . . ?
C28 C25 P3 111.9(3) . . ?
C27 C25 P3 105.2(3) . . ?
C30 C29 P3 105.5(3) . . ?
C31 C29 C30 108.4(4) . . ?
C31 C29 P3 109.1(3) . . ?
C32 C29 C30 108.6(4) . . ?
C32 C29 C31 111.2(5) . . ?
C32 C29 P3 113.7(4) . . ?
C34 C33 C36 107.1(4) . . ?
C34 C33 Al2 107.8(3) . . ?
C35 C33 C34 106.7(4) . . ?
C35 C33 C36 107.9(4) . . ?
C35 C33 Al2 112.0(3) . . ?
C36 C33 Al2 115.0(3) . . ?
C38 C37 C39 107.4(4) . . ?
C38 C37 C40 107.2(4) . . ?
C38 C37 Al2 111.3(3) . . ?
C39 C37 C40 107.4(4) . . ?
C39 C37 Al2 112.1(3) . . ?
C40 C37 Al2 111.2(3) . . ?
C42 C41 P4 103.7(3) . . ?
C43 C41 C42 106.6(4) . . ?
C43 C41 P4 110.2(3) . . ?
C44 C41 C42 108.8(4) . . ?
C44 C41 C43 110.4(4) . . ?
C44 C41 P4 116.5(3) . . ?
C46 C45 P4 103.7(3) . . ?
C47 C45 C46 107.9(4) . . ?
C47 C45 C48 109.8(4) . . ?
C47 C45 P4 111.6(3) . . ?
C48 C45 C46 107.7(4) . . ?
C48 C45 P4 115.6(3) . . ?
P1 N1 Al1 141.5(2) . . ?
P2 N2 Al1 133.8(2) . . ?
P3 N3 Al2 139.3(2) . . ?
P4 N4 Al2 133.6(2) . . ?
C13 Al1 C9 118.97(19) . . ?
N1 Al1 C9 109.10(18) . . ?
N1 Al1 C13 101.38(18) . . ?
N2 Al1 C9 107.26(19) . . ?
N2 Al1 C13 111.79(19) . . ?
N2 Al1 N1 107.77(17) . . ?
C37 Al2 C33 119.28(19) . . ?
N3 Al2 C33 108.03(19) . . ?
N3 Al2 C37 101.75(19) . . ?
N4 Al2 C33 106.58(18) . . ?
N4 Al2 C37 112.78(19) . . ?
N4 Al2 N3 107.79(17) . . ?
C1 P1 C5 116.3(2) . . ?
N1 P1 C1 111.8(2) . . ?
N1 P1 C5 113.1(2) . . ?
C17 P2 C21 108.6(2) . . ?
N2 P2 C17 104.1(2) . . ?
N2 P2 C21 102.7(2) . . ?
C25 P3 C29 115.5(2) . . ?
N3 P3 C25 114.1(2) . . ?
N3 P3 C29 111.4(2) . . ?
C45 P4 C41 107.8(2) . . ?
N4 P4 C41 103.59(19) . . ?
N4 P4 C45 102.7(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(12)
2 0.47(12)

####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1818072'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H47 Ga N P, 0.5(C6 H6)'
_chemical_formula_sum            'C23 H50 Ga N P'
_chemical_formula_weight         441.33
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   8.7135(5)
_cell_length_b                   11.0101(6)
_cell_length_c                   15.2569(8)
_cell_angle_alpha                71.092(2)
_cell_angle_beta                 85.633(3)
_cell_angle_gamma                70.883(2)
_cell_volume                     1307.61(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.421
_cell_measurement_theta_min      2.667
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1150 before and 0.0377 after correction. The Ratio of minimum to maximum transmission is 0.8390. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.485
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50635
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_min         2.475
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5201
_reflns_number_total             5365
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0174
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+0.4480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0450
_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. Others
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=1-FVAR(2)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(3)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(3)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(4)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(4)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(5)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(5)
3.a Aromatic/amide H refined with riding coordinates:
 C80(H80), C82(H82), C81(H81)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C5(H5A,
 H5B,H5C), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C),
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C25(H25A,
 H25B,H25C), C23(H23A,H23B,H23C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C),
 C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C31(H31A,H31B,H31C)
;
_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
Ga1 Ga 0.65320(2) 0.64293(2) 0.22248(2) 0.01007(4) Uani 1 1 d . . . . .
P1 P 0.66942(3) 0.31048(3) 0.26032(2) 0.01229(6) Uani 1 1 d . . . . .
N1 N 0.62329(11) 0.47050(9) 0.21016(7) 0.01560(18) Uani 1 1 d . . . . .
C1 C 0.77104(14) 0.70786(11) 0.10322(7) 0.0183(2) Uani 1 1 d . . . . .
C8 C 0.78271(13) 0.58757(10) 0.34337(7) 0.0131(2) Uani 1 1 d . . . . .
C15 C 0.41602(13) 0.76550(11) 0.21992(8) 0.0189(2) Uani 1 1 d . . . . .
C22 C 0.80338(13) 0.20976(11) 0.19149(8) 0.0172(2) Uani 1 1 d . . . . .
C29 C 0.49162(13) 0.25683(12) 0.30784(8) 0.0201(2) Uani 1 1 d . . . . .
C80 C 1.07434(16) 0.09875(12) 0.47020(9) 0.0264(3) Uani 1 1 d . . . . .
H80 H 1.1260 0.1664 0.4498 0.032 Uiso 1 1 calc R . . . .
C82 C 0.86414(17) 0.01898(15) 0.55234(10) 0.0351(3) Uani 1 1 d . . . . .
H82 H 0.7704 0.0323 0.5887 0.042 Uiso 1 1 calc R . . . .
C81 C 0.93868(16) 0.11829(13) 0.52208(10) 0.0322(3) Uani 1 1 d . . . . .
H81 H 0.8956 0.1998 0.5374 0.039 Uiso 1 1 calc R . . . .
C6 C 0.6480(3) 0.7661(3) 0.01949(15) 0.0223(7) Uani 0.516(4) 1 d . . P A 1
H6A H 0.7022 0.7987 -0.0378 0.033 Uiso 0.516(4) 1 calc GR . P A 1
H6B H 0.5567 0.8414 0.0281 0.033 Uiso 0.516(4) 1 calc GR . P A 1
H6C H 0.6075 0.6948 0.0154 0.033 Uiso 0.516(4) 1 calc GR . P A 1
C2 C 0.9124(3) 0.6068(3) 0.08795(19) 0.0212(6) Uani 0.516(4) 1 d . . P A 1
H2A H 0.8812 0.5330 0.0802 0.032 Uiso 0.516(4) 1 calc GR . P A 1
H2B H 0.9886 0.5710 0.1413 0.032 Uiso 0.516(4) 1 calc GR . P A 1
H2C H 0.9645 0.6469 0.0319 0.032 Uiso 0.516(4) 1 calc GR . P A 1
C4 C 0.8147(4) 0.8337(3) 0.1086(2) 0.0227(6) Uani 0.516(4) 1 d . . P A 1
H4A H 0.8956 0.8038 0.1589 0.034 Uiso 0.516(4) 1 calc GR . P A 1
H4B H 0.7165 0.9007 0.1205 0.034 Uiso 0.516(4) 1 calc GR . P A 1
H4C H 0.8593 0.8746 0.0497 0.034 Uiso 0.516(4) 1 calc GR . P A 1
C7 C 0.7225(3) 0.6677(3) 0.02169(15) 0.0201(7) Uani 0.484(4) 1 d . . P A 2
H7A H 0.6050 0.7082 0.0090 0.030 Uiso 0.484(4) 1 calc GR . P A 2
H7B H 0.7526 0.5688 0.0394 0.030 Uiso 0.484(4) 1 calc GR . P A 2
H7C H 0.7799 0.7010 -0.0340 0.030 Uiso 0.484(4) 1 calc GR . P A 2
C5 C 0.7510(4) 0.8535(3) 0.0711(2) 0.0232(6) Uani 0.484(4) 1 d . . P A 2
H5A H 0.8160 0.8742 0.0163 0.035 Uiso 0.484(4) 1 calc GR . P A 2
H5B H 0.7875 0.8776 0.1204 0.035 Uiso 0.484(4) 1 calc GR . P A 2
H5C H 0.6362 0.9057 0.0551 0.035 Uiso 0.484(4) 1 calc GR . P A 2
C3 C 0.9662(3) 0.6305(3) 0.11398(19) 0.0193(6) Uani 0.484(4) 1 d . . P A 2
H3A H 1.0159 0.6582 0.0541 0.029 Uiso 0.484(4) 1 calc GR . P A 2
H3B H 0.9873 0.5322 0.1343 0.029 Uiso 0.484(4) 1 calc GR . P A 2
H3C H 1.0128 0.6544 0.1600 0.029 Uiso 0.484(4) 1 calc GR . P A 2
C10 C 0.9449(10) 0.4717(7) 0.3507(6) 0.0139(10) Uani 0.465(12) 1 d . . P B 1
H10A H 1.0015 0.4501 0.4096 0.021 Uiso 0.465(12) 1 calc GR . P B 1
H10B H 1.0131 0.5003 0.2992 0.021 Uiso 0.465(12) 1 calc GR . P B 1
H10C H 0.9230 0.3912 0.3479 0.021 Uiso 0.465(12) 1 calc GR . P B 1
C12 C 0.6849(6) 0.5483(8) 0.4266(4) 0.0176(10) Uani 0.465(12) 1 d . . P B 1
H12A H 0.6493 0.4736 0.4244 0.026 Uiso 0.465(12) 1 calc GR . P B 1
H12B H 0.5897 0.6263 0.4268 0.026 Uiso 0.465(12) 1 calc GR . P B 1
H12C H 0.7519 0.5193 0.4831 0.026 Uiso 0.465(12) 1 calc GR . P B 1
C14 C 0.8309(8) 0.7117(5) 0.3455(4) 0.0189(10) Uani 0.465(12) 1 d . . P B 1
H14A H 0.7324 0.7887 0.3422 0.028 Uiso 0.465(12) 1 calc GR . P B 1
H14B H 0.8980 0.7365 0.2924 0.028 Uiso 0.465(12) 1 calc GR . P B 1
H14C H 0.8926 0.6876 0.4031 0.028 Uiso 0.465(12) 1 calc GR . P B 1
C13 C 0.7768(8) 0.7139(5) 0.3661(4) 0.0221(9) Uani 0.535(12) 1 d . . P B 2
H13A H 0.8446 0.6875 0.4219 0.033 Uiso 0.535(12) 1 calc GR . P B 2
H13B H 0.6644 0.7619 0.3771 0.033 Uiso 0.535(12) 1 calc GR . P B 2
H13C H 0.8176 0.7734 0.3141 0.033 Uiso 0.535(12) 1 calc GR . P B 2
C11 C 0.7142(7) 0.4976(6) 0.4293(3) 0.0185(8) Uani 0.535(12) 1 d . . P B 2
H11A H 0.7237 0.4117 0.4197 0.028 Uiso 0.535(12) 1 calc GR . P B 2
H11B H 0.5997 0.5457 0.4361 0.028 Uiso 0.535(12) 1 calc GR . P B 2
H11C H 0.7766 0.4795 0.4855 0.028 Uiso 0.535(12) 1 calc GR . P B 2
C9 C 0.9588(9) 0.5067(7) 0.3368(5) 0.0204(11) Uani 0.535(12) 1 d . . P B 2
H9A H 1.0110 0.5634 0.2896 0.031 Uiso 0.535(12) 1 calc GR . P B 2
H9B H 0.9640 0.4270 0.3198 0.031 Uiso 0.535(12) 1 calc GR . P B 2
H9C H 1.0153 0.4775 0.3969 0.031 Uiso 0.535(12) 1 calc GR . P B 2
C16 C 0.3408(3) 0.8122(3) 0.11754(19) 0.0235(8) Uani 0.493(4) 1 d . . P C 1
H16A H 0.3456 0.7322 0.1010 0.035 Uiso 0.493(4) 1 calc GR . P C 1
H16B H 0.4032 0.8632 0.0737 0.035 Uiso 0.493(4) 1 calc GR . P C 1
H16C H 0.2274 0.8699 0.1151 0.035 Uiso 0.493(4) 1 calc GR . P C 1
C20 C 0.4175(5) 0.8987(5) 0.2339(3) 0.0247(8) Uani 0.493(4) 1 d . . P C 1
H20A H 0.3073 0.9639 0.2236 0.037 Uiso 0.493(4) 1 calc GR . P C 1
H20B H 0.4903 0.9370 0.1897 0.037 Uiso 0.493(4) 1 calc GR . P C 1
H20C H 0.4559 0.8792 0.2973 0.037 Uiso 0.493(4) 1 calc GR . P C 1
C18 C 0.3125(3) 0.7039(3) 0.2834(2) 0.0218(7) Uani 0.493(4) 1 d . . P C 1
H18A H 0.3569 0.6740 0.3468 0.033 Uiso 0.493(4) 1 calc GR . P C 1
H18B H 0.3064 0.6256 0.2683 0.033 Uiso 0.493(4) 1 calc GR . P C 1
H18C H 0.2034 0.7699 0.2786 0.033 Uiso 0.493(4) 1 calc GR . P C 1
C17 C 0.3016(3) 0.7452(3) 0.1591(2) 0.0233(7) Uani 0.507(4) 1 d . . P C 2
H17A H 0.1923 0.8091 0.1584 0.035 Uiso 0.507(4) 1 calc GR . P C 2
H17B H 0.2979 0.6522 0.1840 0.035 Uiso 0.507(4) 1 calc GR . P C 2
H17C H 0.3410 0.7611 0.0958 0.035 Uiso 0.507(4) 1 calc GR . P C 2
C19 C 0.3379(3) 0.7297(3) 0.3223(2) 0.0226(7) Uani 0.507(4) 1 d . . P C 2
H19A H 0.3987 0.7468 0.3659 0.034 Uiso 0.507(4) 1 calc GR . P C 2
H19B H 0.3442 0.6341 0.3439 0.034 Uiso 0.507(4) 1 calc GR . P C 2
H19C H 0.2239 0.7868 0.3184 0.034 Uiso 0.507(4) 1 calc GR . P C 2
C21 C 0.4016(6) 0.9110(4) 0.1956(3) 0.0243(8) Uani 0.507(4) 1 d . . P C 2
H21A H 0.4319 0.9440 0.1311 0.036 Uiso 0.507(4) 1 calc GR . P C 2
H21B H 0.4742 0.9214 0.2367 0.036 Uiso 0.507(4) 1 calc GR . P C 2
H21C H 0.2892 0.9635 0.2029 0.036 Uiso 0.507(4) 1 calc GR . P C 2
C27 C 0.7081(6) 0.2290(6) 0.1080(4) 0.0247(11) Uani 0.461(11) 1 d . . P D 1
H27A H 0.6593 0.3261 0.0755 0.037 Uiso 0.461(11) 1 calc GR . P D 1
H27B H 0.6220 0.1876 0.1272 0.037 Uiso 0.461(11) 1 calc GR . P D 1
H27C H 0.7803 0.1859 0.0665 0.037 Uiso 0.461(11) 1 calc GR . P D 1
C25 C 0.8617(8) 0.0578(6) 0.2525(4) 0.0231(11) Uani 0.461(11) 1 d . . P D 1
H25A H 0.9512 0.0065 0.2226 0.035 Uiso 0.461(11) 1 calc GR . P D 1
H25B H 0.7714 0.0211 0.2597 0.035 Uiso 0.461(11) 1 calc GR . P D 1
H25C H 0.8990 0.0501 0.3136 0.035 Uiso 0.461(11) 1 calc GR . P D 1
C23 C 0.9406(10) 0.2634(8) 0.1724(6) 0.0218(13) Uani 0.461(11) 1 d . . P D 1
H23A H 1.0215 0.2135 0.1375 0.033 Uiso 0.461(11) 1 calc GR . P D 1
H23B H 0.9903 0.2528 0.2310 0.033 Uiso 0.461(11) 1 calc GR . P D 1
H23C H 0.9014 0.3597 0.1358 0.033 Uiso 0.461(11) 1 calc GR . P D 1
C28 C 0.7452(5) 0.2702(6) 0.0853(3) 0.0260(9) Uani 0.539(11) 1 d . . P D 2
H28A H 0.8232 0.2197 0.0496 0.039 Uiso 0.539(11) 1 calc GR . P D 2
H28B H 0.7384 0.3659 0.0616 0.039 Uiso 0.539(11) 1 calc GR . P D 2
H28C H 0.6380 0.2622 0.0793 0.039 Uiso 0.539(11) 1 calc GR . P D 2
C26 C 0.8308(7) 0.0587(6) 0.2239(5) 0.0269(10) Uani 0.539(11) 1 d . . P D 2
H26A H 0.7303 0.0424 0.2142 0.040 Uiso 0.539(11) 1 calc GR . P D 2
H26B H 0.8624 0.0208 0.2899 0.040 Uiso 0.539(11) 1 calc GR . P D 2
H26C H 0.9173 0.0152 0.1884 0.040 Uiso 0.539(11) 1 calc GR . P D 2
C24 C 0.9757(8) 0.2293(7) 0.1918(4) 0.0158(9) Uani 0.539(11) 1 d . . P D 2
H24A H 1.0258 0.1845 0.2543 0.024 Uiso 0.539(11) 1 calc GR . P D 2
H24B H 0.9622 0.3263 0.1732 0.024 Uiso 0.539(11) 1 calc GR . P D 2
H24C H 1.0455 0.1892 0.1482 0.024 Uiso 0.539(11) 1 calc GR . P D 2
C30 C 0.5196(12) 0.1075(11) 0.3535(7) 0.0307(17) Uani 0.476(10) 1 d . . P E 1
H30A H 0.6179 0.0676 0.3936 0.046 Uiso 0.476(10) 1 calc GR . P E 1
H30B H 0.5331 0.0632 0.3058 0.046 Uiso 0.476(10) 1 calc GR . P E 1
H30C H 0.4261 0.0945 0.3907 0.046 Uiso 0.476(10) 1 calc GR . P E 1
C34 C 0.4035(6) 0.3533(5) 0.3533(5) 0.0249(10) Uani 0.476(10) 1 d . . P E 1
H34A H 0.3075 0.3305 0.3815 0.037 Uiso 0.476(10) 1 calc GR . P E 1
H34B H 0.3691 0.4444 0.3078 0.037 Uiso 0.476(10) 1 calc GR . P E 1
H34C H 0.4735 0.3510 0.4015 0.037 Uiso 0.476(10) 1 calc GR . P E 1
C32 C 0.3903(5) 0.2660(5) 0.2226(3) 0.0229(10) Uani 0.476(10) 1 d . . P E 1
H32A H 0.2887 0.2480 0.2444 0.034 Uiso 0.476(10) 1 calc GR . P E 1
H32B H 0.4539 0.1986 0.1935 0.034 Uiso 0.476(10) 1 calc GR . P E 1
H32C H 0.3655 0.3569 0.1773 0.034 Uiso 0.476(10) 1 calc GR . P E 1
C33 C 0.3491(5) 0.3189(6) 0.2392(3) 0.0322(10) Uani 0.524(10) 1 d . . P E 2
H33A H 0.3770 0.2836 0.1868 0.048 Uiso 0.524(10) 1 calc GR . P E 2
H33B H 0.3233 0.4177 0.2168 0.048 Uiso 0.524(10) 1 calc GR . P E 2
H33C H 0.2546 0.2958 0.2696 0.048 Uiso 0.524(10) 1 calc GR . P E 2
C35 C 0.4329(5) 0.3206(5) 0.3925(4) 0.0212(8) Uani 0.524(10) 1 d . . P E 2
H35A H 0.4154 0.4183 0.3695 0.032 Uiso 0.524(10) 1 calc GR . P E 2
H35B H 0.5168 0.2771 0.4423 0.032 Uiso 0.524(10) 1 calc GR . P E 2
H35C H 0.3313 0.3044 0.4164 0.032 Uiso 0.524(10) 1 calc GR . P E 2
C31 C 0.5512(11) 0.1076(10) 0.3706(6) 0.0251(13) Uani 0.524(10) 1 d . . P E 2
H31A H 0.4608 0.0848 0.4067 0.038 Uiso 0.524(10) 1 calc GR . P E 2
H31B H 0.6387 0.0947 0.4128 0.038 Uiso 0.524(10) 1 calc GR . P E 2
H31C H 0.5920 0.0484 0.3320 0.038 Uiso 0.524(10) 1 calc GR . P E 2
H1 H 0.7575(15) 0.2786(13) 0.3334(9) 0.017(3) Uiso 1 1 d . . . . .
H1A H 0.571(2) 0.4937(17) 0.1647(12) 0.040(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 2.0664(9) . ?
Ga1 C1 2.0566(11) . ?
Ga1 C8 2.0456(10) . ?
Ga1 C15 2.0604(11) . ?
P1 N1 1.6001(9) . ?
P1 C22 1.8480(11) . ?
P1 C29 1.8509(11) . ?
P1 H1 1.287(13) . ?
N1 H1A 0.780(17) . ?
C1 C6 1.556(2) . ?
C1 C2 1.427(3) . ?
C1 C4 1.579(3) . ?
C1 C7 1.575(2) . ?
C1 C5 1.470(3) . ?
C1 C3 1.627(3) . ?
C8 C10 1.546(8) . ?
C8 C12 1.499(5) . ?
C8 C14 1.566(5) . ?
C8 C13 1.523(5) . ?
C8 C11 1.575(5) . ?
C8 C9 1.515(8) . ?
C15 C16 1.596(3) . ?
C15 C20 1.553(4) . ?
C15 C18 1.433(3) . ?
C15 C17 1.526(3) . ?
C15 C19 1.635(3) . ?
C15 C21 1.487(5) . ?
C22 C27 1.493(4) . ?
C22 C25 1.559(6) . ?
C22 C23 1.470(9) . ?
C22 C28 1.590(4) . ?
C22 C26 1.514(6) . ?
C22 C24 1.586(7) . ?
C29 C30 1.507(11) . ?
C29 C34 1.435(4) . ?
C29 C32 1.585(4) . ?
C29 C33 1.511(3) . ?
C29 C35 1.635(4) . ?
C29 C31 1.544(10) . ?
C80 H80 0.9500 . ?
C80 C82 1.3753(19) 2_756 ?
C80 C81 1.3679(19) . ?
C82 C80 1.3753(19) 2_756 ?
C82 H82 0.9500 . ?
C82 C81 1.3867(19) . ?
C81 H81 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ga1 N1 102.02(4) . . ?
C1 Ga1 C15 112.74(5) . . ?
C8 Ga1 N1 107.68(4) . . ?
C8 Ga1 C1 115.32(4) . . ?
C8 Ga1 C15 115.20(4) . . ?
C15 Ga1 N1 101.85(4) . . ?
N1 P1 C22 113.10(5) . . ?
N1 P1 C29 113.07(5) . . ?
N1 P1 H1 108.3(6) . . ?
C22 P1 C29 115.06(5) . . ?
C22 P1 H1 103.2(6) . . ?
C29 P1 H1 102.8(6) . . ?
Ga1 N1 H1A 106.4(12) . . ?
P1 N1 Ga1 142.18(6) . . ?
P1 N1 H1A 111.5(12) . . ?
C6 C1 Ga1 108.60(10) . . ?
C6 C1 C4 104.88(17) . . ?
C2 C1 Ga1 114.58(11) . . ?
C2 C1 C6 110.45(17) . . ?
C2 C1 C4 110.91(18) . . ?
C4 C1 Ga1 106.90(12) . . ?
C7 C1 Ga1 111.73(10) . . ?
C7 C1 C3 101.71(16) . . ?
C5 C1 Ga1 115.14(13) . . ?
C5 C1 C7 109.32(18) . . ?
C5 C1 C3 105.69(17) . . ?
C3 C1 Ga1 112.26(10) . . ?
C10 C8 Ga1 113.3(3) . . ?
C10 C8 C14 105.5(3) . . ?
C12 C8 Ga1 111.7(2) . . ?
C12 C8 C10 109.3(3) . . ?
C12 C8 C14 108.7(2) . . ?
C14 C8 Ga1 108.1(2) . . ?
C13 C8 Ga1 109.57(18) . . ?
C13 C8 C11 106.7(2) . . ?
C11 C8 Ga1 113.37(18) . . ?
C9 C8 Ga1 111.8(3) . . ?
C9 C8 C13 108.7(3) . . ?
C9 C8 C11 106.5(2) . . ?
C16 C15 Ga1 108.25(11) . . ?
C20 C15 Ga1 108.17(18) . . ?
C20 C15 C16 104.48(19) . . ?
C18 C15 Ga1 115.11(12) . . ?
C18 C15 C16 108.16(18) . . ?
C18 C15 C20 112.1(2) . . ?
C17 C15 Ga1 113.47(11) . . ?
C17 C15 C19 103.17(17) . . ?
C19 C15 Ga1 111.31(11) . . ?
C21 C15 Ga1 112.51(19) . . ?
C21 C15 C17 111.2(2) . . ?
C21 C15 C19 104.39(19) . . ?
C27 C22 P1 108.06(17) . . ?
C27 C22 C25 110.7(2) . . ?
C25 C22 P1 108.7(2) . . ?
C23 C22 P1 103.2(3) . . ?
C23 C22 C27 115.2(3) . . ?
C23 C22 C25 110.4(3) . . ?
C28 C22 P1 111.17(14) . . ?
C26 C22 P1 117.6(2) . . ?
C26 C22 C28 108.6(2) . . ?
C26 C22 C24 107.2(3) . . ?
C24 C22 P1 106.9(3) . . ?
C24 C22 C28 104.5(3) . . ?
C30 C29 P1 117.7(4) . . ?
C30 C29 C32 93.8(4) . . ?
C34 C29 P1 104.54(17) . . ?
C34 C29 C30 120.9(5) . . ?
C34 C29 C32 111.8(2) . . ?
C32 C29 P1 107.11(15) . . ?
C33 C29 P1 112.49(14) . . ?
C33 C29 C35 105.7(2) . . ?
C33 C29 C31 125.3(4) . . ?
C35 C29 P1 105.23(14) . . ?
C31 C29 P1 109.2(3) . . ?
C31 C29 C35 95.6(4) . . ?
C82 C80 H80 120.0 2_756 . ?
C81 C80 H80 120.0 . . ?
C81 C80 C82 119.92(12) . 2_756 ?
C80 C82 H82 119.9 2_756 . ?
C80 C82 C81 120.15(12) 2_756 . ?
C81 C82 H82 119.9 . . ?
C80 C81 C82 119.94(12) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
