# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1873432'
loop_
_audit_author_name
_audit_author_address
'Liu Leo Liu'
;University of Toronto
Canada
;
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H49 Cl1.50 N2 P1.50'
_chemical_formula_weight         633.42

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'
Cl Cl 0.1484 0.1585 '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'

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

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

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

_cell_length_a                   12.6101(10)
_cell_length_b                   13.7075(11)
_cell_length_c                   22.0421(17)
_cell_angle_alpha                91.588(2)
_cell_angle_beta                 97.707(2)
_cell_angle_gamma                116.651(2)
_cell_volume                     3357.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.66

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.255
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7054
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52209
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.632
_diffrn_reflns_theta_max         25.766
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12770
_reflns_number_gt                9092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep 3'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+2.4144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12770
_refine_ls_number_parameters     787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.67911(5) 0.30419(5) 0.32431(3) 0.01488(14) Uani 1 1 d . . . . .
P1 P 0.66359(6) 0.43812(5) 0.26868(3) 0.01679(15) Uani 1 1 d . . . . .
P3 P 0.77474(6) 0.53196(5) 0.35321(3) 0.02061(16) Uani 1 1 d . . . . .
Cl3 Cl 0.83701(10) -0.08985(9) 0.03842(5) 0.0708(3) Uani 1 1 d . . . . .
Cl1 Cl 1.02935(11) 0.11257(10) 0.09732(5) 0.0830(4) Uani 1 1 d . . . . .
Cl2 Cl 0.83729(12) -0.01428(13) 0.16207(5) 0.0891(4) Uani 1 1 d . . . . .
N4 N 0.67153(18) 0.08844(16) 0.32059(9) 0.0174(4) Uani 1 1 d . . . . .
N3 N 0.48634(18) -0.01592(16) 0.26722(9) 0.0194(5) Uani 1 1 d . . . . .
N1 N 0.67092(19) 0.53611(17) 0.09967(9) 0.0234(5) Uani 1 1 d . . . . .
N2 N 0.63258(19) 0.59240(17) 0.18731(10) 0.0223(5) Uani 1 1 d . . . . .
C50 C 0.9180(2) 0.1887(2) 0.45405(11) 0.0213(6) Uani 1 1 d . . . . .
H50 H 1.0027 0.2333 0.4616 0.026 Uiso 1 1 calc R U . . .
C51 C 0.8556(2) 0.17262(19) 0.39469(11) 0.0187(5) Uani 1 1 d . . . . .
C46 C 0.7307(2) 0.10784(19) 0.38336(11) 0.0165(5) Uani 1 1 d . . . . .
C42 C 0.4016(2) 0.0057(2) 0.16414(11) 0.0198(5) Uani 1 1 d . . . . .
C37 C 0.3875(2) -0.04816(19) 0.21770(11) 0.0183(5) Uani 1 1 d . . . . .
C49 C 0.8597(2) 0.1410(2) 0.50280(12) 0.0223(6) Uani 1 1 d . . . . .
C34 C 0.5596(2) 0.08661(19) 0.30130(11) 0.0168(5) Uani 1 1 d . . . . .
C48 C 0.7368(2) 0.0741(2) 0.48974(11) 0.0207(5) Uani 1 1 d . . . . .
H48 H 0.6961 0.0394 0.5223 0.025 Uiso 1 1 calc R U . . .
C9 C 0.8286(2) 0.8056(2) 0.31628(12) 0.0247(6) Uani 1 1 d . . . . .
H9 H 0.9097 0.8602 0.3274 0.030 Uiso 1 1 calc R U . . .
C66 C 0.7223(2) 0.40934(19) 0.45581(11) 0.0171(5) Uani 1 1 d . . . . .
C67 C 0.6973(2) 0.29696(19) 0.47737(11) 0.0182(5) Uani 1 1 d . . . . .
H67A H 0.7547 0.2737 0.4636 0.022 Uiso 1 1 calc R U . . .
H67B H 0.6150 0.2422 0.4586 0.022 Uiso 1 1 calc R U . . .
C72 C 0.6479(2) 0.4510(2) 0.54987(12) 0.0235(6) Uani 1 1 d . . . . .
H72 H 0.5901 0.4744 0.5642 0.028 Uiso 1 1 calc R U . . .
C2 C 0.6842(2) 0.5309(2) 0.16382(11) 0.0195(5) Uani 1 1 d . . . . .
C10 C 0.7954(2) 0.7400(2) 0.26093(12) 0.0220(6) Uani 1 1 d . . . . .
C70 C 0.8646(2) 0.4961(2) 0.55715(11) 0.0219(6) Uani 1 1 d . . . . .
H70 H 0.9488 0.5497 0.5756 0.026 Uiso 1 1 calc R U . . .
C47 C 0.6702(2) 0.05539(19) 0.43123(11) 0.0184(5) Uani 1 1 d . . . . .
C55 C 0.4122(2) 0.17087(19) 0.31302(11) 0.0168(5) Uani 1 1 d . . . . .
C38 C 0.2812(2) -0.1426(2) 0.22136(12) 0.0233(6) Uani 1 1 d . . . . .
C73 C 0.6207(2) 0.3367(2) 0.56920(12) 0.0253(6) Uani 1 1 d . . . . .
H73A H 0.6274 0.3383 0.6145 0.030 Uiso 1 1 calc R U . . .
H73B H 0.5375 0.2836 0.5508 0.030 Uiso 1 1 calc R U . . .
C33 C 0.5376(2) 0.17486(19) 0.31508(10) 0.0155(5) Uani 1 1 d . . . . .
C75 C 0.8377(2) 0.3826(2) 0.57700(12) 0.0242(6) Uani 1 1 d . . . . .
H75A H 0.8460 0.3849 0.6224 0.029 Uiso 1 1 calc R U . . .
H75B H 0.8955 0.3594 0.5636 0.029 Uiso 1 1 calc R U . . .
C71 C 0.7771(2) 0.5324(2) 0.57915(12) 0.0245(6) Uani 1 1 d . . . . .
H71A H 0.7956 0.6068 0.5673 0.029 Uiso 1 1 calc R U . . .
H71B H 0.7852 0.5349 0.6245 0.029 Uiso 1 1 calc R U . . .
C23 C 0.8326(2) 0.4473(2) 0.18235(11) 0.0187(5) Uani 1 1 d . . . . .
C27 C 1.0234(2) 0.4335(2) 0.22331(12) 0.0269(6) Uani 1 1 d . . . . .
H27 H 1.0820 0.4442 0.2614 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6755(2) 0.6608(2) 0.24454(12) 0.0205(5) Uani 1 1 d . . . . .
C68 C 0.6360(2) 0.4482(2) 0.47957(12) 0.0206(5) Uani 1 1 d . . . . .
H68A H 0.6550 0.5224 0.4672 0.025 Uiso 1 1 calc R U . . .
H68B H 0.5521 0.3979 0.4607 0.025 Uiso 1 1 calc R U . . .
C26 C 0.9275(2) 0.4650(2) 0.23972(12) 0.0229(6) Uani 1 1 d . . . . .
H26A H 0.9666 0.5430 0.2567 0.027 Uiso 1 1 calc R U . . .
H26B H 0.8870 0.4199 0.2718 0.027 Uiso 1 1 calc R U . . .
C61 C 0.1951(2) 0.0583(2) 0.32835(13) 0.0263(6) Uani 1 1 d . . . . .
H61 H 0.1356 -0.0159 0.3372 0.032 Uiso 1 1 calc R U . . .
C32 C 1.0909(2) 0.5050(2) 0.17578(13) 0.0292(6) Uani 1 1 d . . . . .
H32A H 1.1520 0.4837 0.1652 0.035 Uiso 1 1 calc R U . . .
H32B H 1.1325 0.5831 0.1927 0.035 Uiso 1 1 calc R U . . .
C69 C 0.8514(2) 0.4914(2) 0.48694(11) 0.0194(5) Uani 1 1 d . . . . .
H69A H 0.9095 0.4692 0.4731 0.023 Uiso 1 1 calc R U . . .
H69B H 0.8706 0.5654 0.4741 0.023 Uiso 1 1 calc R U . . .
C57 C 0.3638(2) 0.1963(2) 0.25086(11) 0.0208(5) Uani 1 1 d . . . . .
H57A H 0.4225 0.2691 0.2412 0.025 Uiso 1 1 calc R U . . .
H57B H 0.3545 0.1409 0.2181 0.025 Uiso 1 1 calc R U . . .
C41 C 0.3043(2) -0.0332(2) 0.11604(12) 0.0252(6) Uani 1 1 d . . . . .
H41 H 0.3118 0.0047 0.0801 0.030 Uiso 1 1 calc R U . . .
C1 C 0.7356(2) 0.47719(19) 0.19977(11) 0.0178(5) Uani 1 1 d . . . . .
C74 C 0.7092(2) 0.3008(2) 0.54781(11) 0.0229(6) Uani 1 1 d . . . . .
H74 H 0.6910 0.2262 0.5607 0.027 Uiso 1 1 calc R U . . .
C24 C 0.9023(2) 0.5188(2) 0.13477(12) 0.0230(6) Uani 1 1 d . . . . .
H24A H 0.8451 0.5098 0.0970 0.028 Uiso 1 1 calc R U . . .
H24B H 0.9409 0.5968 0.1515 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6295(2) 0.4417(2) 0.05572(11) 0.0244(6) Uani 1 1 d . . . . .
C29 C 0.8748(2) 0.2965(2) 0.13897(12) 0.0271(6) Uani 1 1 d . . . . .
H29 H 0.8361 0.2180 0.1216 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5312(2) 0.3423(2) 0.06175(12) 0.0253(6) Uani 1 1 d . . . . .
C40 C 0.1969(2) -0.1254(2) 0.11895(13) 0.0281(6) Uani 1 1 d . . . . .
C6 C 0.5906(2) 0.6518(2) 0.28201(13) 0.0248(6) Uani 1 1 d . . . . .
C58 C 0.4214(2) 0.2573(2) 0.36232(12) 0.0229(6) Uani 1 1 d . . . . .
H58A H 0.4515 0.2428 0.4032 0.027 Uiso 1 1 calc R U . . .
H58B H 0.4802 0.3309 0.3538 0.027 Uiso 1 1 calc R U . . .
C63 C 0.2420(2) 0.1960(2) 0.25194(13) 0.0259(6) Uani 1 1 d . . . . .
H63 H 0.2131 0.2127 0.2110 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7479(3) 0.7942(2) 0.35575(13) 0.0288(6) Uani 1 1 d . . . . .
C65 C 0.7158(2) 0.41028(19) 0.38620(11) 0.0166(5) Uani 1 1 d . . . . .
C60 C 0.2074(2) 0.1443(2) 0.37826(13) 0.0291(6) Uani 1 1 d . . . . .
H60A H 0.2344 0.1277 0.4192 0.035 Uiso 1 1 calc R U . . .
H60B H 0.1289 0.1441 0.3786 0.035 Uiso 1 1 calc R U . . .
C59 C 0.2999(2) 0.2566(2) 0.36390(13) 0.0277(6) Uani 1 1 d . . . . .
H59 H 0.3103 0.3139 0.3964 0.033 Uiso 1 1 calc R U . . .
C52 C 0.9223(2) 0.2235(2) 0.34317(12) 0.0239(6) Uani 1 1 d . . . . .
H52A H 1.0059 0.2749 0.3601 0.036 Uiso 1 1 calc R U . . .
H52B H 0.8838 0.2628 0.3205 0.036 Uiso 1 1 calc R U . . .
H52C H 0.9208 0.1658 0.3152 0.036 Uiso 1 1 calc R U . . .
C39 C 0.1881(2) -0.1783(2) 0.17157(13) 0.0274(6) Uani 1 1 d . . . . .
H39 H 0.1153 -0.2419 0.1740 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6291(3) 0.7177(2) 0.33724(13) 0.0290(6) Uani 1 1 d . . . . .
H7 H 0.5721 0.7101 0.3632 0.035 Uiso 1 1 calc R U . . .
C56 C 0.3175(2) 0.0597(2) 0.32903(12) 0.0217(6) Uani 1 1 d . . . . .
H56A H 0.3086 0.0005 0.2989 0.026 Uiso 1 1 calc R U . . .
H56B H 0.3456 0.0453 0.3703 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6808(2) 0.0042(2) 0.28220(12) 0.0244(6) Uani 1 1 d . . . . .
H35A H 0.7317 -0.0248 0.3052 0.029 Uiso 1 1 calc R U . . .
H35B H 0.7140 0.0332 0.2446 0.029 Uiso 1 1 calc R U . . .
C44 C 0.2672(3) -0.2065(2) 0.27724(13) 0.0328(7) Uani 1 1 d . . . . .
H44A H 0.3004 -0.2583 0.2731 0.049 Uiso 1 1 calc R U . . .
H44B H 0.1818 -0.2469 0.2804 0.049 Uiso 1 1 calc R U . . .
H44C H 0.3105 -0.1556 0.3143 0.049 Uiso 1 1 calc R U . . .
C30 C 0.9391(2) 0.3693(2) 0.09102(12) 0.0284(6) Uani 1 1 d . . . . .
H30A H 1.0005 0.3493 0.0794 0.034 Uiso 1 1 calc R U . . .
H30B H 0.8805 0.3587 0.0536 0.034 Uiso 1 1 calc R U . . .
C43 C 0.5195(2) 0.0993(2) 0.15699(12) 0.0247(6) Uani 1 1 d . . . . .
H43A H 0.5371 0.1621 0.1861 0.037 Uiso 1 1 calc R U . . .
H43B H 0.5151 0.1201 0.1149 0.037 Uiso 1 1 calc R U . . .
H43C H 0.5833 0.0770 0.1653 0.037 Uiso 1 1 calc R U . . .
C28 C 0.9662(3) 0.3133(2) 0.19633(13) 0.0293(6) Uani 1 1 d . . . . .
H28A H 1.0291 0.2948 0.1854 0.035 Uiso 1 1 calc R U . . .
H28B H 0.9257 0.2646 0.2271 0.035 Uiso 1 1 calc R U . . .
C53 C 0.5382(2) -0.0219(2) 0.42165(13) 0.0281(6) Uani 1 1 d . . . . .
H53A H 0.4924 0.0196 0.4138 0.042 Uiso 1 1 calc R U . . .
H53B H 0.5181 -0.0601 0.4586 0.042 Uiso 1 1 calc R U . . .
H53C H 0.5180 -0.0756 0.3863 0.042 Uiso 1 1 calc R U . . .
C25 C 0.7779(2) 0.3257(2) 0.15659(12) 0.0224(6) Uani 1 1 d . . . . .
H25A H 0.7377 0.2783 0.1879 0.027 Uiso 1 1 calc R U . . .
H25B H 0.7165 0.3113 0.1199 0.027 Uiso 1 1 calc R U . . .
C36 C 0.5517(2) -0.0821(2) 0.26680(13) 0.0265(6) Uani 1 1 d . . . . .
H36A H 0.5352 -0.1222 0.2259 0.032 Uiso 1 1 calc R U . . .
H36B H 0.5305 -0.1351 0.2982 0.032 Uiso 1 1 calc R U . . .
C54 C 0.9280(3) 0.1595(2) 0.56682(12) 0.0318(7) Uani 1 1 d . . . . .
H54A H 0.9474 0.0987 0.5742 0.048 Uiso 1 1 calc R U . . .
H54B H 0.8786 0.1633 0.5966 0.048 Uiso 1 1 calc R U . . .
H54C H 1.0025 0.2285 0.5713 0.048 Uiso 1 1 calc R U . . .
C31 C 0.9991(2) 0.4889(2) 0.11804(12) 0.0267(6) Uani 1 1 d . . . . .
H31 H 1.0413 0.5370 0.0868 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4995(3) 0.2539(3) 0.01850(13) 0.0375(7) Uani 1 1 d . . . . .
H16 H 0.4343 0.1853 0.0230 0.045 Uiso 1 1 calc R U . . .
C62 C 0.1513(2) 0.0827(2) 0.26530(13) 0.0288(6) Uani 1 1 d . . . . .
H62A H 0.1427 0.0265 0.2332 0.035 Uiso 1 1 calc R U . . .
H62B H 0.0718 0.0807 0.2649 0.035 Uiso 1 1 calc R U . . .
C64 C 0.2551(2) 0.2821(2) 0.30161(14) 0.0313(7) Uani 1 1 d . . . . .
H64A H 0.3129 0.3559 0.2927 0.038 Uiso 1 1 calc R U . . .
H64B H 0.1765 0.2816 0.3022 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4564(3) 0.3275(2) 0.11128(13) 0.0322(7) Uani 1 1 d . . . . .
H21A H 0.5042 0.3325 0.1512 0.048 Uiso 1 1 calc R U . . .
H21B H 0.3857 0.2554 0.1034 0.048 Uiso 1 1 calc R U . . .
H21C H 0.4304 0.3850 0.1117 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5665(3) 0.6219(2) 0.13765(13) 0.0322(7) Uani 1 1 d . . . . .
H4A H 0.5747 0.6963 0.1470 0.039 Uiso 1 1 calc R U . . .
H4B H 0.4801 0.5684 0.1296 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4599(3) 0.5707(2) 0.26319(16) 0.0399(8) Uani 1 1 d . . . . .
H12A H 0.4214 0.6005 0.2327 0.060 Uiso 1 1 calc R U . . .
H12B H 0.4196 0.5571 0.2994 0.060 Uiso 1 1 calc R U . . .
H12C H 0.4536 0.5017 0.2453 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8897(2) 0.7564(2) 0.22153(13) 0.0312(7) Uani 1 1 d . . . . .
H11A H 0.9558 0.8309 0.2313 0.047 Uiso 1 1 calc R U . . .
H11B H 0.8541 0.7458 0.1780 0.047 Uiso 1 1 calc R U . . .
H11C H 0.9206 0.7031 0.2296 0.047 Uiso 1 1 calc R U . . .
C19 C 0.6864(3) 0.4553(3) 0.00397(13) 0.0364(7) Uani 1 1 d . . . . .
C3 C 0.6283(3) 0.6177(2) 0.08394(13) 0.0335(7) Uani 1 1 d . . . . .
H3A H 0.5713 0.5937 0.0447 0.040 Uiso 1 1 calc R U . . .
H3B H 0.6963 0.6901 0.0808 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7874(3) 0.8616(3) 0.41738(14) 0.0439(8) Uani 1 1 d . . . . .
H13A H 0.8190 0.8265 0.4479 0.066 Uiso 1 1 calc R U . . .
H13B H 0.7185 0.8666 0.4304 0.066 Uiso 1 1 calc R U . . .
H13C H 0.8503 0.9354 0.4138 0.066 Uiso 1 1 calc R U . . .
C17 C 0.5597(3) 0.2620(3) -0.03095(14) 0.0468(9) Uani 1 1 d . . . . .
C45 C 0.0950(3) -0.1700(3) 0.06473(15) 0.0450(8) Uani 1 1 d . . . . .
H45A H 0.0883 -0.1088 0.0456 0.067 Uiso 1 1 calc R U . . .
H45B H 0.0195 -0.2168 0.0790 0.067 Uiso 1 1 calc R U . . .
H45C H 0.1115 -0.2130 0.0345 0.067 Uiso 1 1 calc R U . . .
C18 C 0.6508(3) 0.3625(3) -0.03793(14) 0.0468(9) Uani 1 1 d . . . . .
H18 H 0.6911 0.3699 -0.0722 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7807(3) 0.5648(3) -0.00820(15) 0.0575(11) Uani 1 1 d . . . . .
H20A H 0.7436 0.5988 -0.0365 0.086 Uiso 1 1 calc R U . . .
H20B H 0.8423 0.5551 -0.0266 0.086 Uiso 1 1 calc R U . . .
H20C H 0.8179 0.6121 0.0306 0.086 Uiso 1 1 calc R U . . .
C22 C 0.5210(5) 0.1616(4) -0.07555(18) 0.0785(15) Uani 1 1 d . . . . .
H22A H 0.5242 0.1022 -0.0530 0.118 Uiso 1 1 calc R U . . .
H22B H 0.5752 0.1794 -0.1060 0.118 Uiso 1 1 calc R U . . .
H22C H 0.4386 0.1384 -0.0965 0.118 Uiso 1 1 calc R U . . .
C02E C 0.9272(4) -0.0139(4) 0.10912(19) 0.0755(13) Uani 1 1 d . . . . .
H02E H 0.9731 -0.0533 0.1261 0.091 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 C65 1.819(2) . ?
P2 C33 1.848(2) . ?
P2 P1 2.3010(9) . ?
P1 C1 1.843(2) . ?
P1 P3 2.1540(9) . ?
P3 C65 1.721(2) . ?
Cl3 C02E 1.783(5) . ?
Cl1 C02E 1.686(5) . ?
Cl2 C02E 1.731(4) . ?
N4 C34 1.407(3) . ?
N4 C46 1.437(3) . ?
N4 C35 1.468(3) . ?
N3 C34 1.408(3) . ?
N3 C37 1.433(3) . ?
N3 C36 1.475(3) . ?
N1 C2 1.409(3) . ?
N1 C14 1.440(3) . ?
N1 C3 1.473(4) . ?
N2 C2 1.400(3) . ?
N2 C5 1.435(3) . ?
N2 C4 1.462(3) . ?
C50 C51 1.390(3) . ?
C50 C49 1.394(4) . ?
C51 C46 1.400(3) . ?
C51 C52 1.502(3) . ?
C46 C47 1.406(3) . ?
C42 C41 1.395(4) . ?
C42 C37 1.399(3) . ?
C42 C43 1.498(3) . ?
C37 C38 1.399(3) . ?
C49 C48 1.384(4) . ?
C49 C54 1.502(4) . ?
C34 C33 1.392(3) . ?
C48 C47 1.390(3) . ?
C9 C8 1.386(4) . ?
C9 C10 1.392(4) . ?
C66 C65 1.526(3) . ?
C66 C67 1.531(3) . ?
C66 C68 1.550(3) . ?
C66 C69 1.550(3) . ?
C67 C74 1.537(3) . ?
C72 C73 1.531(4) . ?
C72 C68 1.534(4) . ?
C72 C71 1.537(4) . ?
C2 C1 1.383(3) . ?
C10 C5 1.398(4) . ?
C10 C11 1.505(4) . ?
C70 C71 1.524(4) . ?
C70 C75 1.527(4) . ?
C70 C69 1.530(3) . ?
C47 C53 1.499(3) . ?
C55 C57 1.538(3) . ?
C55 C58 1.540(3) . ?
C55 C56 1.544(3) . ?
C55 C33 1.552(3) . ?
C38 C39 1.390(4) . ?
C38 C44 1.515(4) . ?
C73 C74 1.527(4) . ?
C75 C74 1.532(4) . ?
C23 C24 1.537(3) . ?
C23 C1 1.542(3) . ?
C23 C25 1.546(3) . ?
C23 C26 1.551(3) . ?
C27 C32 1.527(4) . ?
C27 C28 1.533(4) . ?
C27 C26 1.537(4) . ?
C5 C6 1.402(4) . ?
C61 C62 1.528(4) . ?
C61 C60 1.531(4) . ?
C61 C56 1.532(3) . ?
C32 C31 1.539(4) . ?
C57 C63 1.537(3) . ?
C41 C40 1.389(4) . ?
C24 C31 1.534(4) . ?
C14 C15 1.397(4) . ?
C14 C19 1.401(4) . ?
C29 C30 1.527(4) . ?
C29 C28 1.528(4) . ?
C29 C25 1.536(4) . ?
C15 C16 1.392(4) . ?
C15 C21 1.496(4) . ?
C40 C39 1.376(4) . ?
C40 C45 1.515(4) . ?
C6 C7 1.386(4) . ?
C6 C12 1.508(4) . ?
C58 C59 1.532(3) . ?
C63 C64 1.525(4) . ?
C63 C62 1.525(4) . ?
C8 C7 1.383(4) . ?
C8 C13 1.511(4) . ?
C60 C59 1.531(4) . ?
C59 C64 1.524(4) . ?
C35 C36 1.505(4) . ?
C30 C31 1.526(4) . ?
C16 C17 1.389(5) . ?
C4 C3 1.516(4) . ?
C19 C18 1.408(5) . ?
C19 C20 1.498(5) . ?
C17 C18 1.371(5) . ?
C17 C22 1.514(5) . ?

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
C65 P2 C33 121.09(11) . . ?
C65 P2 P1 79.75(8) . . ?
C33 P2 P1 113.43(8) . . ?
C1 P1 P3 114.47(8) . . ?
C1 P1 P2 120.82(8) . . ?
P3 P1 P2 78.24(3) . . ?
C65 P3 P1 86.21(8) . . ?
C34 N4 C46 125.08(19) . . ?
C34 N4 C35 109.03(19) . . ?
C46 N4 C35 115.38(19) . . ?
C34 N3 C37 130.5(2) . . ?
C34 N3 C36 110.47(19) . . ?
C37 N3 C36 114.28(19) . . ?
C2 N1 C14 123.3(2) . . ?
C2 N1 C3 109.6(2) . . ?
C14 N1 C3 116.8(2) . . ?
C2 N2 C5 126.3(2) . . ?
C2 N2 C4 110.9(2) . . ?
C5 N2 C4 117.4(2) . . ?
C51 C50 C49 121.7(2) . . ?
C50 C51 C46 119.5(2) . . ?
C50 C51 C52 120.0(2) . . ?
C46 C51 C52 120.5(2) . . ?
C51 C46 C47 120.0(2) . . ?
C51 C46 N4 117.2(2) . . ?
C47 C46 N4 122.5(2) . . ?
C41 C42 C37 118.3(2) . . ?
C41 C42 C43 120.4(2) . . ?
C37 C42 C43 121.3(2) . . ?
C38 C37 C42 120.7(2) . . ?
C38 C37 N3 118.1(2) . . ?
C42 C37 N3 120.7(2) . . ?
C48 C49 C50 117.5(2) . . ?
C48 C49 C54 121.3(2) . . ?
C50 C49 C54 121.3(2) . . ?
C33 C34 N4 122.5(2) . . ?
C33 C34 N3 131.5(2) . . ?
N4 C34 N3 106.0(2) . . ?
C49 C48 C47 123.1(2) . . ?
C8 C9 C10 122.5(3) . . ?
C65 C66 C67 112.75(19) . . ?
C65 C66 C68 111.8(2) . . ?
C67 C66 C68 109.66(19) . . ?
C65 C66 C69 108.47(19) . . ?
C67 C66 C69 107.1(2) . . ?
C68 C66 C69 106.78(19) . . ?
C66 C67 C74 111.0(2) . . ?
C73 C72 C68 109.7(2) . . ?
C73 C72 C71 108.9(2) . . ?
C68 C72 C71 109.4(2) . . ?
C1 C2 N2 123.8(2) . . ?
C1 C2 N1 129.8(2) . . ?
N2 C2 N1 106.5(2) . . ?
C9 C10 C5 118.3(2) . . ?
C9 C10 C11 118.9(2) . . ?
C5 C10 C11 122.8(2) . . ?
C71 C70 C75 109.6(2) . . ?
C71 C70 C69 109.8(2) . . ?
C75 C70 C69 109.3(2) . . ?
C48 C47 C46 118.3(2) . . ?
C48 C47 C53 118.7(2) . . ?
C46 C47 C53 123.0(2) . . ?
C57 C55 C58 107.1(2) . . ?
C57 C55 C56 108.91(19) . . ?
C58 C55 C56 105.7(2) . . ?
C57 C55 C33 113.30(19) . . ?
C58 C55 C33 109.05(19) . . ?
C56 C55 C33 112.37(19) . . ?
C39 C38 C37 118.3(2) . . ?
C39 C38 C44 120.2(2) . . ?
C37 C38 C44 121.6(2) . . ?
C74 C73 C72 109.9(2) . . ?
C34 C33 C55 126.2(2) . . ?
C34 C33 P2 109.92(17) . . ?
C55 C33 P2 123.22(16) . . ?
C70 C75 C74 109.0(2) . . ?
C70 C71 C72 109.3(2) . . ?
C24 C23 C1 112.8(2) . . ?
C24 C23 C25 108.3(2) . . ?
C1 C23 C25 111.65(19) . . ?
C24 C23 C26 106.2(2) . . ?
C1 C23 C26 110.48(19) . . ?
C25 C23 C26 107.1(2) . . ?
C32 C27 C28 108.1(2) . . ?
C32 C27 C26 110.6(2) . . ?
C28 C27 C26 111.0(2) . . ?
C10 C5 C6 120.3(2) . . ?
C10 C5 N2 122.0(2) . . ?
C6 C5 N2 117.6(2) . . ?
C72 C68 C66 110.8(2) . . ?
C27 C26 C23 111.1(2) . . ?
C62 C61 C60 110.1(2) . . ?
C62 C61 C56 110.1(2) . . ?
C60 C61 C56 109.1(2) . . ?
C27 C32 C31 108.3(2) . . ?
C70 C69 C66 111.6(2) . . ?
C63 C57 C55 111.3(2) . . ?
C40 C41 C42 122.1(2) . . ?
C2 C1 C23 124.8(2) . . ?
C2 C1 P1 110.02(18) . . ?
C23 C1 P1 125.04(18) . . ?
C73 C74 C75 109.4(2) . . ?
C73 C74 C67 109.5(2) . . ?
C75 C74 C67 109.6(2) . . ?
C31 C24 C23 112.4(2) . . ?
C15 C14 C19 120.7(3) . . ?
C15 C14 N1 121.8(2) . . ?
C19 C14 N1 117.3(2) . . ?
C30 C29 C28 109.4(2) . . ?
C30 C29 C25 110.3(2) . . ?
C28 C29 C25 109.3(2) . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 C21 118.7(3) . . ?
C14 C15 C21 123.1(2) . . ?
C39 C40 C41 117.8(2) . . ?
C39 C40 C45 120.9(3) . . ?
C41 C40 C45 121.2(3) . . ?
C7 C6 C5 118.9(2) . . ?
C7 C6 C12 120.3(2) . . ?
C5 C6 C12 120.7(2) . . ?
C59 C58 C55 112.0(2) . . ?
C64 C63 C62 109.6(2) . . ?
C64 C63 C57 110.1(2) . . ?
C62 C63 C57 109.1(2) . . ?
C7 C8 C9 117.7(2) . . ?
C7 C8 C13 120.6(3) . . ?
C9 C8 C13 121.6(3) . . ?
C66 C65 P3 120.91(17) . . ?
C66 C65 P2 132.92(18) . . ?
P3 C65 P2 105.22(12) . . ?
C61 C60 C59 107.9(2) . . ?
C64 C59 C60 109.3(2) . . ?
C64 C59 C58 109.3(2) . . ?
C60 C59 C58 110.5(2) . . ?
C40 C39 C38 122.7(2) . . ?
C8 C7 C6 122.1(3) . . ?
C61 C56 C55 111.6(2) . . ?
N4 C35 C36 102.1(2) . . ?
C31 C30 C29 109.0(2) . . ?
C29 C28 C27 109.0(2) . . ?
C29 C25 C23 111.5(2) . . ?
N3 C36 C35 102.1(2) . . ?
C30 C31 C24 109.0(2) . . ?
C30 C31 C32 109.5(2) . . ?
C24 C31 C32 110.1(2) . . ?
C17 C16 C15 122.5(3) . . ?
C63 C62 C61 109.1(2) . . ?
C59 C64 C63 109.1(2) . . ?
N2 C4 C3 101.8(2) . . ?
C14 C19 C18 118.0(3) . . ?
C14 C19 C20 122.0(3) . . ?
C18 C19 C20 120.0(3) . . ?
N1 C3 C4 102.7(2) . . ?
C18 C17 C16 117.9(3) . . ?
C18 C17 C22 122.7(4) . . ?
C16 C17 C22 119.3(4) . . ?
C17 C18 C19 122.3(3) . . ?
Cl1 C02E Cl2 114.0(3) . . ?
Cl1 C02E Cl3 111.1(2) . . ?
Cl2 C02E Cl3 110.5(3) . . ?

_refine_diff_density_max         0.774
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1919816'
loop_
_audit_author_name
_audit_author_address
'Liu Leo Liu'
;University of Toronto
Canada
;
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H51 N2 P3'
_chemical_formula_weight         604.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.690(8)
_cell_length_b                   12.143(7)
_cell_length_c                   19.672(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.572(12)
_cell_angle_gamma                90
_cell_volume                     3493(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.21

_exptl_crystal_description       block
_exptl_crystal_colour            organge
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.196
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52295
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.389
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_full        25.093
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6197
_reflns_number_gt                4267
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep 3'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+4.3760P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6197
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1415
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.28626(6) 0.90108(7) 0.33589(4) 0.0297(2) Uani 1 1 d . . . . .
P2 P 0.41913(6) 0.95011(8) 0.32773(4) 0.0331(2) Uani 1 1 d . . . . .
P3 P 0.34545(6) 0.78344(8) 0.22181(4) 0.0345(2) Uani 1 1 d . . . . .
N1 N 0.27751(18) 0.8427(2) 0.48344(13) 0.0284(6) Uani 1 1 d . . . . .
N2 N 0.27257(19) 1.0129(2) 0.52113(13) 0.0318(6) Uani 1 1 d . . . . .
C1 C 0.2551(2) 0.9505(3) 0.46185(15) 0.0257(7) Uani 1 1 d . . . . .
C2 C 0.3091(2) 0.9455(3) 0.57479(17) 0.0380(8) Uani 1 1 d . . . . .
H2A H 0.3281 0.9692 0.6200 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3128(2) 0.8434(3) 0.55218(16) 0.0354(8) Uani 1 1 d . . . . .
H3A H 0.3353 0.7814 0.5780 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2758(2) 1.1299(3) 0.53361(16) 0.0326(8) Uani 1 1 d . . . . .
C5 C 0.3519(2) 1.1898(3) 0.51850(17) 0.0355(8) Uani 1 1 d . . . . .
C6 C 0.3562(3) 1.3005(3) 0.53617(19) 0.0430(9) Uani 1 1 d . . . . .
H6A H 0.4062 1.3433 0.5238 0.052 Uiso 1 1 calc R U . . .
C7 C 0.2902(3) 1.3504(3) 0.57110(19) 0.0476(10) Uani 1 1 d . . . . .
C8 C 0.2188(3) 1.2873(3) 0.58820(19) 0.0461(10) Uani 1 1 d . . . . .
H8A H 0.1734 1.3208 0.6126 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2098(2) 1.1767(3) 0.57144(17) 0.0391(9) Uani 1 1 d . . . . .
C10 C 0.4284(2) 1.1347(3) 0.48659(19) 0.0421(9) Uani 1 1 d . . . . .
H10A H 0.4129 1.0571 0.4778 0.063 Uiso 1 1 calc R U . . .
H10B H 0.4376 1.1713 0.4434 0.063 Uiso 1 1 calc R U . . .
H10C H 0.4846 1.1395 0.5176 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2994(4) 1.4702(3) 0.5930(3) 0.0708(14) Uani 1 1 d . . . . .
H11A H 0.3543 1.5019 0.5762 0.106 Uiso 1 1 calc R U . . .
H11B H 0.2454 1.5113 0.5739 0.106 Uiso 1 1 calc R U . . .
H11C H 0.3043 1.4748 0.6429 0.106 Uiso 1 1 calc R U . . .
C12 C 0.1343(3) 1.1086(4) 0.5962(2) 0.0514(10) Uani 1 1 d . . . . .
H12A H 0.1387 1.0329 0.5794 0.077 Uiso 1 1 calc R U . . .
H12B H 0.1400 1.1084 0.6462 0.077 Uiso 1 1 calc R U . . .
H12C H 0.0750 1.1400 0.5790 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2327(2) 0.7426(3) 0.45928(16) 0.0308(7) Uani 1 1 d . . . . .
C14 C 0.2837(2) 0.6576(3) 0.43350(17) 0.0347(8) Uani 1 1 d . . . . .
C15 C 0.2392(3) 0.5587(3) 0.41846(19) 0.0445(9) Uani 1 1 d . . . . .
H15A H 0.2724 0.5003 0.4003 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1489(3) 0.5412(3) 0.4287(2) 0.0466(10) Uani 1 1 d . . . . .
C17 C 0.1022(3) 0.6259(3) 0.45627(19) 0.0436(9) Uani 1 1 d . . . . .
H17A H 0.0404 0.6145 0.4649 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1425(2) 0.7274(3) 0.47192(17) 0.0337(8) Uani 1 1 d . . . . .
C19 C 0.3826(3) 0.6699(3) 0.4245(2) 0.0470(10) Uani 1 1 d . . . . .
H19A H 0.4026 0.7447 0.4375 0.070 Uiso 1 1 calc R U . . .
H19B H 0.4180 0.6165 0.4535 0.070 Uiso 1 1 calc R U . . .
H19C H 0.3924 0.6568 0.3766 0.070 Uiso 1 1 calc R U . . .
C20 C 0.1040(4) 0.4316(4) 0.4122(3) 0.0742(15) Uani 1 1 d . . . . .
H20A H 0.1478 0.3822 0.3931 0.111 Uiso 1 1 calc R U . . .
H20B H 0.0843 0.3991 0.4540 0.111 Uiso 1 1 calc R U . . .
H20C H 0.0507 0.4421 0.3788 0.111 Uiso 1 1 calc R U . . .
C21 C 0.0899(3) 0.8170(3) 0.5033(2) 0.0438(9) Uani 1 1 d . . . . .
H21A H 0.0277 0.7914 0.5083 0.066 Uiso 1 1 calc R U . . .
H21B H 0.1205 0.8361 0.5482 0.066 Uiso 1 1 calc R U . . .
H21C H 0.0874 0.8822 0.4737 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2273(2) 0.9780(3) 0.39359(15) 0.0278(7) Uani 1 1 d . . . . .
C23 C 0.1771(2) 1.0834(3) 0.36627(16) 0.0319(8) Uani 1 1 d . . . . .
C24 C 0.1000(2) 1.1132(3) 0.40919(19) 0.0413(9) Uani 1 1 d . . . . .
H24A H 0.0591 1.0499 0.4116 0.062 Uiso 1 1 calc R U . . .
H24B H 0.1257 1.1334 0.4554 0.062 Uiso 1 1 calc R U . . .
H24C H 0.0655 1.1756 0.3882 0.062 Uiso 1 1 calc R U . . .
C25 C 0.2418(3) 1.1811(3) 0.36168(19) 0.0429(9) Uani 1 1 d . . . . .
H25A H 0.2911 1.1606 0.3339 0.064 Uiso 1 1 calc R U . . .
H25B H 0.2079 1.2437 0.3405 0.064 Uiso 1 1 calc R U . . .
H25C H 0.2681 1.2016 0.4077 0.064 Uiso 1 1 calc R U . . .
C26 C 0.1320(3) 1.0650(3) 0.29300(18) 0.0494(10) Uani 1 1 d . . . . .
H26A H 0.1790 1.0455 0.2630 0.074 Uiso 1 1 calc R U . . .
H26B H 0.0872 1.0052 0.2931 0.074 Uiso 1 1 calc R U . . .
H26C H 0.1010 1.1327 0.2764 0.074 Uiso 1 1 calc R U . . .
C27 C 0.4338(2) 0.8650(3) 0.25864(15) 0.0317(8) Uani 1 1 d . . . . .
C28 C 0.5281(2) 0.8597(3) 0.23218(17) 0.0389(9) Uani 1 1 d . . . . .
C29 C 0.5912(3) 0.7894(4) 0.2801(2) 0.0628(13) Uani 1 1 d . . . . .
H29A H 0.5659 0.7149 0.2821 0.094 Uiso 1 1 calc R U . . .
H29B H 0.6517 0.7859 0.2632 0.094 Uiso 1 1 calc R U . . .
H29C H 0.5966 0.8221 0.3259 0.094 Uiso 1 1 calc R U . . .
C30 C 0.5677(3) 0.9755(4) 0.2292(2) 0.0648(13) Uani 1 1 d . . . . .
H30A H 0.5272 1.0211 0.1983 0.097 Uiso 1 1 calc R U . . .
H30B H 0.5732 1.0079 0.2750 0.097 Uiso 1 1 calc R U . . .
H30C H 0.6283 0.9718 0.2124 0.097 Uiso 1 1 calc R U . . .
C31 C 0.5229(3) 0.8117(4) 0.16021(19) 0.0534(11) Uani 1 1 d . . . . .
H31A H 0.4822 0.8571 0.1293 0.080 Uiso 1 1 calc R U . . .
H31B H 0.5842 0.8108 0.1444 0.080 Uiso 1 1 calc R U . . .
H31C H 0.4991 0.7364 0.1607 0.080 Uiso 1 1 calc R U . . .
C32 C 0.2544(2) 0.8137(3) 0.26918(15) 0.0313(8) Uani 1 1 d . . . . .
C33 C 0.1612(2) 0.7618(3) 0.24596(17) 0.0371(8) Uani 1 1 d . . . . .
C34 C 0.0940(3) 0.7688(3) 0.29966(19) 0.0448(9) Uani 1 1 d . . . . .
H34A H 0.0849 0.8461 0.3116 0.067 Uiso 1 1 calc R U . . .
H34B H 0.0354 0.7366 0.2816 0.067 Uiso 1 1 calc R U . . .
H34C H 0.1182 0.7281 0.3405 0.067 Uiso 1 1 calc R U . . .
C35 C 0.1727(3) 0.6398(3) 0.2294(2) 0.0519(11) Uani 1 1 d . . . . .
H35A H 0.2158 0.6321 0.1947 0.078 Uiso 1 1 calc R U . . .
H35B H 0.1962 0.6003 0.2709 0.078 Uiso 1 1 calc R U . . .
H35C H 0.1133 0.6088 0.2120 0.078 Uiso 1 1 calc R U . . .
C36 C 0.1215(3) 0.8199(4) 0.17978(18) 0.0502(10) Uani 1 1 d . . . . .
H36A H 0.1654 0.8150 0.1455 0.075 Uiso 1 1 calc R U . . .
H36B H 0.0641 0.7842 0.1624 0.075 Uiso 1 1 calc R U . . .
H36C H 0.1099 0.8975 0.1895 0.075 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C32 1.717(3) . ?
P1 C22 1.761(3) . ?
P1 P2 2.0618(16) . ?
P2 C27 1.737(3) . ?
P3 C27 1.734(4) . ?
P3 C32 1.742(3) . ?
N1 C3 1.400(4) . ?
N1 C1 1.405(4) . ?
N1 C13 1.441(4) . ?
N2 C1 1.394(4) . ?
N2 C2 1.402(4) . ?
N2 C4 1.441(4) . ?
C1 C22 1.405(4) . ?
C2 C3 1.319(5) . ?
C4 C5 1.389(5) . ?
C4 C9 1.399(5) . ?
C5 C6 1.388(5) . ?
C5 C10 1.497(5) . ?
C6 C7 1.382(6) . ?
C7 C8 1.367(6) . ?
C7 C11 1.520(5) . ?
C8 C9 1.387(5) . ?
C9 C12 1.501(5) . ?
C13 C18 1.385(5) . ?
C13 C14 1.399(5) . ?
C14 C15 1.386(5) . ?
C14 C19 1.488(5) . ?
C15 C16 1.377(5) . ?
C16 C17 1.376(5) . ?
C16 C20 1.507(6) . ?
C17 C18 1.389(5) . ?
C18 C21 1.501(5) . ?
C22 C23 1.548(5) . ?
C23 C24 1.521(5) . ?
C23 C25 1.528(5) . ?
C23 C26 1.543(5) . ?
C27 C28 1.527(5) . ?
C28 C29 1.519(5) . ?
C28 C30 1.524(6) . ?
C28 C31 1.526(5) . ?
C32 C33 1.536(5) . ?
C33 C34 1.517(5) . ?
C33 C35 1.530(5) . ?
C33 C36 1.544(5) . ?

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
C32 P1 C22 134.88(16) . . ?
C32 P1 P2 108.00(12) . . ?
C22 P1 P2 115.19(12) . . ?
C27 P2 P1 94.56(12) . . ?
C27 P3 C32 103.82(16) . . ?
C3 N1 C1 109.9(3) . . ?
C3 N1 C13 116.0(3) . . ?
C1 N1 C13 126.9(3) . . ?
C1 N2 C2 109.8(3) . . ?
C1 N2 C4 132.8(3) . . ?
C2 N2 C4 116.4(3) . . ?
N2 C1 C22 133.1(3) . . ?
N2 C1 N1 103.6(2) . . ?
C22 C1 N1 123.2(3) . . ?
C3 C2 N2 108.7(3) . . ?
C2 C3 N1 108.0(3) . . ?
C5 C4 C9 121.0(3) . . ?
C5 C4 N2 119.5(3) . . ?
C9 C4 N2 118.5(3) . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 C10 121.3(3) . . ?
C4 C5 C10 120.5(3) . . ?
C7 C6 C5 122.1(4) . . ?
C8 C7 C6 118.0(4) . . ?
C8 C7 C11 121.0(4) . . ?
C6 C7 C11 120.9(4) . . ?
C7 C8 C9 122.8(4) . . ?
C8 C9 C4 117.7(4) . . ?
C8 C9 C12 120.9(3) . . ?
C4 C9 C12 121.4(3) . . ?
C18 C13 C14 121.5(3) . . ?
C18 C13 N1 117.9(3) . . ?
C14 C13 N1 119.9(3) . . ?
C15 C14 C13 117.2(3) . . ?
C15 C14 C19 120.5(3) . . ?
C13 C14 C19 122.2(3) . . ?
C16 C15 C14 122.9(3) . . ?
C17 C16 C15 117.8(3) . . ?
C17 C16 C20 121.4(4) . . ?
C15 C16 C20 120.8(4) . . ?
C16 C17 C18 122.2(3) . . ?
C13 C18 C17 118.2(3) . . ?
C13 C18 C21 121.1(3) . . ?
C17 C18 C21 120.7(3) . . ?
C1 C22 C23 127.8(3) . . ?
C1 C22 P1 112.0(2) . . ?
C23 C22 P1 117.5(2) . . ?
C24 C23 C25 110.5(3) . . ?
C24 C23 C26 106.1(3) . . ?
C25 C23 C26 105.7(3) . . ?
C24 C23 C22 111.1(3) . . ?
C25 C23 C22 112.6(3) . . ?
C26 C23 C22 110.6(3) . . ?
C28 C27 P3 120.0(2) . . ?
C28 C27 P2 118.5(2) . . ?
P3 C27 P2 121.5(2) . . ?
C29 C28 C30 109.2(4) . . ?
C29 C28 C31 109.5(3) . . ?
C30 C28 C31 107.5(3) . . ?
C29 C28 C27 109.3(3) . . ?
C30 C28 C27 109.7(3) . . ?
C31 C28 C27 111.5(3) . . ?
C33 C32 P1 130.5(2) . . ?
C33 C32 P3 117.6(2) . . ?
P1 C32 P3 111.85(19) . . ?
C34 C33 C35 107.2(3) . . ?
C34 C33 C32 113.1(3) . . ?
C35 C33 C32 110.3(3) . . ?
C34 C33 C36 110.1(3) . . ?
C35 C33 C36 107.7(3) . . ?
C32 C33 C36 108.4(3) . . ?

_refine_diff_density_max         0.709
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1919815'
loop_
_audit_author_name
_audit_author_address
'Liu Leo Liu'
;University of Toronto
Canada
;
_audit_update_record             
;
2019-07-31 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94.71 H147.50 N4 P6'
_chemical_formula_weight         1528.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.20(4)
_cell_length_b                   13.55(5)
_cell_length_c                   17.59(6)
_cell_angle_alpha                104.73(8)
_cell_angle_beta                 106.61(9)
_cell_angle_gamma                102.84(10)
_cell_volume                     2554(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5024
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      20.42

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_F_000             834
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.146
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50094
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.535
_diffrn_reflns_theta_max         24.598
_diffrn_reflns_theta_full        24.598
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             8436
_reflns_number_gt                4432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep 3'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1150P)²+3.0963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8436
_refine_ls_number_parameters     542
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2549
_refine_ls_wR_factor_gt          0.2001
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.26593(12) -0.52778(11) -0.18059(8) 0.0341(4) Uani 1 1 d . . . . .
P2 P -0.08628(12) -0.39176(12) -0.09899(9) 0.0393(4) Uani 1 1 d . . . . .
P3 P -0.03776(19) -0.44347(16) 0.01569(11) 0.0730(6) Uani 1 1 d . . . . .
N1 N -0.2303(3) -0.7172(3) -0.3790(2) 0.0347(10) Uani 1 1 d . . . . .
N2 N -0.3477(3) -0.7565(3) -0.3070(2) 0.0345(10) Uani 1 1 d . . . . .
C1 C -0.2813(4) -0.5589(4) -0.2920(3) 0.0317(11) Uani 1 1 d . . . . .
C2 C -0.2851(4) -0.6676(4) -0.3249(3) 0.0340(12) Uani 1 1 d . . . . .
C3 C -0.2556(5) -0.8289(4) -0.3891(3) 0.0430(13) Uani 1 1 d . . . . .
H3A H -0.2275 -0.8784 -0.4210 0.052 Uiso 1 1 calc R U . . .
C4 C -0.3259(5) -0.8514(4) -0.3454(3) 0.0421(13) Uani 1 1 d . . . . .
H4A H -0.3561 -0.9198 -0.3410 0.051 Uiso 1 1 calc R U . . .
C5 C -0.1375(5) -0.6737(4) -0.4115(3) 0.0367(12) Uani 1 1 d . . . . .
C6 C -0.1733(5) -0.7010(4) -0.5019(3) 0.0416(13) Uani 1 1 d . . . . .
C7 C -0.0803(5) -0.6689(5) -0.5329(4) 0.0504(15) Uani 1 1 d . . . . .
H7A H -0.1000 -0.6856 -0.5920 0.060 Uiso 1 1 calc R U . . .
C8 C 0.0398(6) -0.6129(5) -0.4782(4) 0.0533(16) Uani 1 1 d . . . . .
H8A H 0.0995 -0.5915 -0.5008 0.064 Uiso 1 1 calc R U . . .
C9 C 0.0727(5) -0.5883(5) -0.3906(4) 0.0525(15) Uani 1 1 d . . . . .
H9A H 0.1544 -0.5507 -0.3547 0.063 Uiso 1 1 calc R U . . .
C10 C -0.0151(5) -0.6189(4) -0.3550(3) 0.0412(13) Uani 1 1 d . . . . .
C11 C -0.3047(5) -0.7676(5) -0.5653(3) 0.0511(15) Uani 1 1 d . . . . .
H11A H -0.3589 -0.7721 -0.5322 0.061 Uiso 1 1 calc R U . . .
C12 C -0.3132(6) -0.8846(5) -0.6133(4) 0.0722(19) Uani 1 1 d . . . . .
H12A H -0.3963 -0.9243 -0.6524 0.108 Uiso 1 1 calc R U . . .
H12B H -0.2590 -0.8822 -0.6450 0.108 Uiso 1 1 calc R U . . .
H12C H -0.2897 -0.9210 -0.5727 0.108 Uiso 1 1 calc R U . . .
C13 C -0.3530(6) -0.7134(6) -0.6319(4) 0.075(2) Uani 1 1 d . . . . .
H13A H -0.3480 -0.6398 -0.6023 0.113 Uiso 1 1 calc R U . . .
H13B H -0.3037 -0.7116 -0.6671 0.113 Uiso 1 1 calc R U . . .
H13C H -0.4371 -0.7552 -0.6675 0.113 Uiso 1 1 calc R U . . .
C14 C 0.0241(5) -0.5969(5) -0.2584(3) 0.0469(14) Uani 1 1 d . . . . .
H14A H -0.0465 -0.5898 -0.2420 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0549(7) -0.6957(6) -0.2387(4) 0.077(2) Uani 1 1 d . . . . .
H15A H 0.0796 -0.6819 -0.1778 0.115 Uiso 1 1 calc R U . . .
H15B H -0.0164 -0.7600 -0.2686 0.115 Uiso 1 1 calc R U . . .
H15C H 0.1209 -0.7074 -0.2572 0.115 Uiso 1 1 calc R U . . .
C16 C 0.1323(5) -0.4908(5) -0.2038(4) 0.0639(18) Uani 1 1 d . . . . .
H16A H 0.1521 -0.4821 -0.1439 0.096 Uiso 1 1 calc R U . . .
H16B H 0.2027 -0.4951 -0.2191 0.096 Uiso 1 1 calc R U . . .
H16C H 0.1098 -0.4291 -0.2141 0.096 Uiso 1 1 calc R U . . .
C17 C -0.4565(4) -0.7693(4) -0.2849(3) 0.0344(12) Uani 1 1 d . . . . .
C18 C -0.5688(4) -0.7792(4) -0.3475(3) 0.0390(13) Uani 1 1 d . . . . .
C19 C -0.6756(5) -0.8048(4) -0.3287(4) 0.0476(14) Uani 1 1 d . . . . .
H19A H -0.7507 -0.8111 -0.3684 0.057 Uiso 1 1 calc R U . . .
C20 C -0.6710(5) -0.8209(5) -0.2517(4) 0.0525(15) Uani 1 1 d . . . . .
H20A H -0.7428 -0.8376 -0.2398 0.063 Uiso 1 1 calc R U . . .
C21 C -0.5601(5) -0.8123(4) -0.1923(4) 0.0478(14) Uani 1 1 d . . . . .
H21A H -0.5586 -0.8239 -0.1411 0.057 Uiso 1 1 calc R U . . .
C22 C -0.4507(4) -0.7867(4) -0.2074(3) 0.0383(12) Uani 1 1 d . . . . .
C23 C -0.5781(5) -0.7697(4) -0.4345(3) 0.0455(14) Uani 1 1 d . . . . .
H23A H -0.4962 -0.7278 -0.4293 0.055 Uiso 1 1 calc R U . . .
C24 C -0.6152(6) -0.8825(5) -0.5024(4) 0.0696(19) Uani 1 1 d . . . . .
H24A H -0.6204 -0.8741 -0.5570 0.104 Uiso 1 1 calc R U . . .
H24B H -0.5546 -0.9176 -0.4860 0.104 Uiso 1 1 calc R U . . .
H24C H -0.6938 -0.9266 -0.5071 0.104 Uiso 1 1 calc R U . . .
C25 C -0.6676(5) -0.7093(5) -0.4660(4) 0.0611(17) Uani 1 1 d . . . . .
H25A H -0.6692 -0.7061 -0.5213 0.092 Uiso 1 1 calc R U . . .
H25B H -0.7487 -0.7479 -0.4707 0.092 Uiso 1 1 calc R U . . .
H25C H -0.6410 -0.6360 -0.4257 0.092 Uiso 1 1 calc R U . . .
C26 C -0.3315(5) -0.7847(5) -0.1419(3) 0.0457(14) Uani 1 1 d . . . . .
H26A H -0.2626 -0.7505 -0.1566 0.055 Uiso 1 1 calc R U . . .
C27 C -0.3313(5) -0.9019(5) -0.1477(4) 0.0618(17) Uani 1 1 d . . . . .
H27A H -0.3446 -0.9436 -0.2057 0.093 Uiso 1 1 calc R U . . .
H27B H -0.2533 -0.8993 -0.1098 0.093 Uiso 1 1 calc R U . . .
H27C H -0.3959 -0.9362 -0.1310 0.093 Uiso 1 1 calc R U . . .
C28 C -0.3106(5) -0.7172(5) -0.0503(4) 0.0582(16) Uani 1 1 d . . . . .
H28A H -0.2353 -0.7182 -0.0116 0.087 Uiso 1 1 calc R U . . .
H28B H -0.3053 -0.6428 -0.0467 0.087 Uiso 1 1 calc R U . . .
H28C H -0.3780 -0.7480 -0.0347 0.087 Uiso 1 1 calc R U . . .
C29 C -0.2646(5) -0.4737(4) -0.3391(3) 0.0389(13) Uani 1 1 d . . . . .
C30 C -0.3380(5) -0.5287(4) -0.4359(3) 0.0477(14) Uani 1 1 d . . . . .
H30A H -0.4218 -0.5660 -0.4452 0.072 Uiso 1 1 calc R U . . .
H30B H -0.3359 -0.4739 -0.4631 0.072 Uiso 1 1 calc R U . . .
H30C H -0.3022 -0.5808 -0.4602 0.072 Uiso 1 1 calc R U . . .
C31 C -0.1295(5) -0.4134(5) -0.3234(4) 0.0526(15) Uani 1 1 d . . . . .
H31A H -0.0841 -0.3792 -0.2626 0.079 Uiso 1 1 calc R U . . .
H31B H -0.0934 -0.4653 -0.3475 0.079 Uiso 1 1 calc R U . . .
H31C H -0.1271 -0.3584 -0.3504 0.079 Uiso 1 1 calc R U . . .
C32 C -0.3206(6) -0.3829(5) -0.3100(4) 0.0639(18) Uani 1 1 d . . . . .
H32A H -0.2789 -0.3443 -0.2493 0.096 Uiso 1 1 calc R U . . .
H32B H -0.3110 -0.3323 -0.3406 0.096 Uiso 1 1 calc R U . . .
H32C H -0.4066 -0.4157 -0.3221 0.096 Uiso 1 1 calc R U . . .
C33 C -0.3142(4) -0.4087(4) -0.1353(3) 0.0353(12) Uani 1 1 d . . . . .
C34 C -0.4516(5) -0.4228(4) -0.1505(3) 0.0418(13) Uani 1 1 d . . . . .
C35 C -0.5349(5) -0.5170(5) -0.2324(4) 0.0593(17) Uani 1 1 d . . . . .
H35A H -0.5209 -0.5014 -0.2809 0.089 Uiso 1 1 calc R U . . .
H35B H -0.5173 -0.5834 -0.2296 0.089 Uiso 1 1 calc R U . . .
H35C H -0.6194 -0.5260 -0.2387 0.089 Uiso 1 1 calc R U . . .
C36 C -0.4892(5) -0.3202(5) -0.1573(4) 0.0525(15) Uani 1 1 d . . . . .
H36A H -0.4383 -0.2582 -0.1064 0.079 Uiso 1 1 calc R U . . .
H36B H -0.4786 -0.3050 -0.2068 0.079 Uiso 1 1 calc R U . . .
H36C H -0.5739 -0.3336 -0.1630 0.079 Uiso 1 1 calc R U . . .
C37 C -0.4773(5) -0.4516(5) -0.0755(4) 0.0589(17) Uani 1 1 d . . . . .
H37A H -0.4257 -0.3933 -0.0224 0.088 Uiso 1 1 calc R U . . .
H37B H -0.5622 -0.4611 -0.0830 0.088 Uiso 1 1 calc R U . . .
H37C H -0.4602 -0.5185 -0.0739 0.088 Uiso 1 1 calc R U . . .
C38 C -0.2058(5) -0.3310(4) -0.0779(3) 0.0368(12) Uani 1 1 d . . . . .
C39 C -0.1666(5) -0.2147(4) -0.0130(3) 0.0454(14) Uani 1 1 d . . . . .
C40 C -0.2370(6) -0.2054(5) 0.0484(4) 0.0627(17) Uani 1 1 d . . . . .
H40A H -0.2084 -0.1311 0.0872 0.094 Uiso 1 1 calc R U . . .
H40B H -0.3234 -0.2257 0.0159 0.094 Uiso 1 1 calc R U . . .
H40C H -0.2234 -0.2537 0.0807 0.094 Uiso 1 1 calc R U . . .
C41 C -0.1862(6) -0.1362(5) -0.0652(4) 0.0673(18) Uani 1 1 d . . . . .
H41A H -0.1416 -0.1428 -0.1035 0.101 Uiso 1 1 calc R U . . .
H41B H -0.2724 -0.1555 -0.0980 0.101 Uiso 1 1 calc R U . . .
H41C H -0.1569 -0.0618 -0.0263 0.101 Uiso 1 1 calc R U . . .
C42 C -0.0286(5) -0.1739(5) 0.0412(4) 0.0608(17) Uani 1 1 d . . . . .
H42A H 0.0176 -0.1790 0.0038 0.091 Uiso 1 1 calc R U . . .
H42B H -0.0053 -0.0988 0.0774 0.091 Uiso 1 1 calc R U . . .
H42C H -0.0116 -0.2184 0.0764 0.091 Uiso 1 1 calc R U . . .
C7A C -1.095(2) -1.0709(19) -0.2661(15) 0.164(7) Uani 0.542(12) 1 d . U P A 2
H7AA H -1.1277 -1.0501 -0.3152 0.246 Uiso 0.542(12) 1 calc R U P A 2
H7AB H -1.1532 -1.1367 -0.2699 0.246 Uiso 0.542(12) 1 calc R U P A 2
H7AC H -1.0808 -1.0129 -0.2144 0.246 Uiso 0.542(12) 1 calc R U P A 2
C8A C -1.022(2) -1.084(2) -0.2650(17) 0.175(7) Uani 0.542(12) 1 d . U P A 2
H8AA H -0.9662 -1.0172 -0.2634 0.210 Uiso 0.542(12) 1 calc R U P A 2
H8AB H -1.0383 -1.1405 -0.3186 0.210 Uiso 0.542(12) 1 calc R U P A 2
C9A C -0.956(2) -1.118(2) -0.1906(16) 0.171(6) Uani 0.542(12) 1 d . U P A 2
H9AA H -0.9503 -1.0633 -0.1389 0.205 Uiso 0.542(12) 1 calc R U P A 2
H9AB H -1.0142 -1.1857 -0.1961 0.205 Uiso 0.542(12) 1 calc R U P A 2
C10A C -0.843(3) -1.136(2) -0.1707(18) 0.178(7) Uani 0.542(12) 1 d . U P A 2
H10A H -0.8510 -1.1706 -0.2296 0.214 Uiso 0.542(12) 1 calc R U P A 2
H10B H -0.8670 -1.1975 -0.1519 0.214 Uiso 0.542(12) 1 calc R U P A 2
C11A C -0.692(2) -1.110(2) -0.1271(17) 0.178(8) Uani 0.542(12) 1 d . U P A 2
H11B H -0.6724 -1.1763 -0.1451 0.267 Uiso 0.542(12) 1 calc R U P A 2
H11C H -0.6502 -1.0555 -0.1455 0.267 Uiso 0.542(12) 1 calc R U P A 2
H11D H -0.6666 -1.0833 -0.0655 0.267 Uiso 0.542(12) 1 calc R U P A 2
C7B C -0.901(4) -1.111(3) -0.223(3) 0.100(8) Uani 0.229(6) 1 d D U P A -3
H7BA H -0.8963 -1.0755 -0.2644 0.150 Uiso 0.229(6) 1 calc R U P A -3
H7BB H -0.9627 -1.1819 -0.2506 0.150 Uiso 0.229(6) 1 calc R U P A -3
H7BC H -0.9211 -1.0669 -0.1788 0.150 Uiso 0.229(6) 1 calc R U P A -3
C8B C -0.803(3) -1.122(3) -0.191(2) 0.090(6) Uani 0.229(6) 1 d D U P A -3
H8BA H -0.7459 -1.0480 -0.1695 0.108 Uiso 0.229(6) 1 calc R U P A -3
H8BB H -0.7869 -1.1610 -0.2402 0.108 Uiso 0.229(6) 1 calc R U P A -3
C9B C -0.764(3) -1.160(3) -0.138(2) 0.091(6) Uani 0.229(6) 1 d D U P A -3
H9BA H -0.7769 -1.2381 -0.1629 0.110 Uiso 0.229(6) 1 calc R U P A -3
H9BB H -0.7998 -1.1490 -0.0937 0.110 Uiso 0.229(6) 1 calc R U P A -3
C10B C -0.619(3) -1.089(3) -0.100(3) 0.088(6) Uani 0.229(6) 1 d . U P A -3
H10C H -0.5731 -1.1396 -0.0909 0.106 Uiso 0.229(6) 1 calc R U P A -3
H10D H -0.6024 -1.0646 -0.1450 0.106 Uiso 0.229(6) 1 calc R U P A -3
C11B C -0.576(3) -1.011(2) -0.035(2) 0.073(7) Uani 0.229(6) 1 d . U P A -3
H11E H -0.4900 -0.9790 -0.0225 0.110 Uiso 0.229(6) 1 calc R U P A -3
H11F H -0.6172 -0.9573 -0.0428 0.110 Uiso 0.229(6) 1 calc R U P A -3
H11G H -0.5877 -1.0328 0.0117 0.110 Uiso 0.229(6) 1 calc R U P A -3
C3S C -0.9900(8) -1.0205(10) -0.5757(7) 0.043(3) Uani 0.5 1 d . U P . .
H3SA H -0.9784 -1.0380 -0.6280 0.052 Uiso 0.5 1 calc R U P . .
C1S C -0.9959(9) -1.0566(11) -0.4513(10) 0.067(4) Uani 0.5 1 d . . P . .
H1SA H -0.9870 -1.1001 -0.4167 0.081 Uiso 0.5 1 calc R U P . .
C2S C -0.9899(9) -1.0953(11) -0.5277(11) 0.075(4) Uani 0.5 1 d . . P . .
H2SA H -0.9860 -1.1657 -0.5493 0.090 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.840(8) . ?
P1 C33 1.903(7) . ?
P1 P2 2.307(7) . ?
P2 C38 1.905(7) . ?
P2 P3 2.265(7) . ?
P3 P3 1.997(6) 2_545 ?
N1 C3 1.428(8) . ?
N1 C2 1.431(7) . ?
N1 C5 1.483(7) . ?
N2 C4 1.411(7) . ?
N2 C2 1.432(7) . ?
N2 C17 1.474(7) . ?
C1 C2 1.424(8) . ?
C1 C29 1.593(8) . ?
C3 C4 1.341(7) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C5 C10 1.432(8) . ?
C5 C6 1.444(9) . ?
C6 C7 1.424(8) . ?
C6 C11 1.565(9) . ?
C7 C8 1.406(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.404(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.424(8) . ?
C9 H9A 0.9500 . ?
C10 C14 1.555(9) . ?
C11 C12 1.561(10) . ?
C11 C13 1.579(9) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.562(9) . ?
C14 C16 1.569(9) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.427(8) . ?
C17 C18 1.446(8) . ?
C18 C19 1.425(8) . ?
C18 C23 1.541(9) . ?
C19 C20 1.414(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.413(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.419(8) . ?
C21 H21A 0.9500 . ?
C22 C26 1.566(8) . ?
C23 C24 1.556(9) . ?
C23 C25 1.567(8) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.552(9) . ?
C26 C27 1.566(10) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.563(9) . ?
C29 C31 1.576(9) . ?
C29 C32 1.580(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.398(8) . ?
C33 C34 1.579(9) . ?
C34 C35 1.546(9) . ?
C34 C37 1.561(9) . ?
C34 C36 1.579(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.566(9) . ?
C39 C40 1.558(9) . ?
C39 C42 1.566(9) . ?
C39 C41 1.586(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C7A C8A 0.94(3) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.57(3) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.41(3) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.70(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11A H11D 0.9800 . ?
C7B C8B 1.22(3) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B C9B 1.22(3) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.65(5) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.23(5) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C11B H11G 0.9800 . ?
C3S C1S 1.104(16) 2_334 ?
C3S C2S 1.475(19) . ?
C3S H3SA 0.9500 . ?
C1S C3S 1.104(16) 2_334 ?
C1S C2S 1.343(19) . ?
C1S H1SA 0.9500 . ?
C2S H2SA 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C33 115.6(2) . . ?
C1 P1 P2 108.4(2) . . ?
C33 P1 P2 76.0(3) . . ?
C38 P2 P3 98.1(2) . . ?
C38 P2 P1 76.1(3) . . ?
P3 P2 P1 98.9(2) . . ?
P3 P3 P2 104.1(2) 2_545 . ?
C3 N1 C2 110.4(4) . . ?
C3 N1 C5 115.3(4) . . ?
C2 N1 C5 133.1(4) . . ?
C4 N2 C2 110.6(4) . . ?
C4 N2 C17 117.2(4) . . ?
C2 N2 C17 127.9(4) . . ?
C2 C1 C29 124.0(5) . . ?
C2 C1 P1 108.8(3) . . ?
C29 C1 P1 126.0(4) . . ?
C1 C2 N1 132.1(4) . . ?
C1 C2 N2 125.5(5) . . ?
N1 C2 N2 102.4(5) . . ?
C4 C3 N1 107.9(4) . . ?
C4 C3 H3A 126.1 . . ?
N1 C3 H3A 126.1 . . ?
C3 C4 N2 108.7(5) . . ?
C3 C4 H4A 125.7 . . ?
N2 C4 H4A 125.7 . . ?
C10 C5 C6 122.7(5) . . ?
C10 C5 N1 119.9(5) . . ?
C6 C5 N1 117.0(5) . . ?
C7 C6 C5 116.5(5) . . ?
C7 C6 C11 119.9(5) . . ?
C5 C6 C11 123.6(5) . . ?
C8 C7 C6 121.6(6) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 120.8(6) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C9 C10 C5 117.6(5) . . ?
C9 C10 C14 120.1(5) . . ?
C5 C10 C14 122.2(4) . . ?
C12 C11 C6 111.3(5) . . ?
C12 C11 C13 108.8(5) . . ?
C6 C11 C13 112.5(5) . . ?
C12 C11 H11A 108.0 . . ?
C6 C11 H11A 108.0 . . ?
C13 C11 H11A 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C15 109.5(5) . . ?
C10 C14 C16 113.9(5) . . ?
C15 C14 C16 110.4(6) . . ?
C10 C14 H14A 107.6 . . ?
C15 C14 H14A 107.6 . . ?
C16 C14 H14A 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 122.2(5) . . ?
C22 C17 N2 118.5(4) . . ?
C18 C17 N2 118.6(5) . . ?
C19 C18 C17 117.7(5) . . ?
C19 C18 C23 119.4(5) . . ?
C17 C18 C23 122.8(5) . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 121.6(5) . . ?
C20 C21 H21A 119.2 . . ?
C22 C21 H21A 119.2 . . ?
C21 C22 C17 117.5(5) . . ?
C21 C22 C26 119.5(5) . . ?
C17 C22 C26 122.9(4) . . ?
C18 C23 C24 111.2(5) . . ?
C18 C23 C25 113.7(4) . . ?
C24 C23 C25 109.0(5) . . ?
C18 C23 H23A 107.6 . . ?
C24 C23 H23A 107.6 . . ?
C25 C23 H23A 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C22 112.3(5) . . ?
C28 C26 C27 110.4(5) . . ?
C22 C26 C27 110.6(5) . . ?
C28 C26 H26A 107.8 . . ?
C22 C26 H26A 107.8 . . ?
C27 C26 H26A 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 109.9(4) . . ?
C30 C29 C32 104.5(4) . . ?
C31 C29 C32 106.0(5) . . ?
C30 C29 C1 110.3(5) . . ?
C31 C29 C1 114.8(4) . . ?
C32 C29 C1 110.8(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 134.0(5) . . ?
C38 C33 P1 103.7(4) . . ?
C34 C33 P1 120.6(4) . . ?
C35 C34 C37 107.4(5) . . ?
C35 C34 C33 111.4(4) . . ?
C37 C34 C33 107.4(4) . . ?
C35 C34 C36 106.8(5) . . ?
C37 C34 C36 109.3(4) . . ?
C33 C34 C36 114.4(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 C39 136.5(4) . . ?
C33 C38 P2 103.4(4) . . ?
C39 C38 P2 119.8(4) . . ?
C40 C39 C38 113.5(5) . . ?
C40 C39 C42 108.0(5) . . ?
C38 C39 C42 111.4(4) . . ?
C40 C39 C41 110.3(5) . . ?
C38 C39 C41 107.5(5) . . ?
C42 C39 C41 105.9(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C8A C7A H7AA 109.5 . . ?
C8A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C8A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C7A C8A C9A 117(3) . . ?
C7A C8A H8AA 108.0 . . ?
C9A C8A H8AA 108.0 . . ?
C7A C8A H8AB 108.0 . . ?
C9A C8A H8AB 108.0 . . ?
H8AA C8A H8AB 107.3 . . ?
C10A C9A C8A 129(2) . . ?
C10A C9A H9AA 105.0 . . ?
C8A C9A H9AA 105.0 . . ?
C10A C9A H9AB 105.0 . . ?
C8A C9A H9AB 105.0 . . ?
H9AA C9A H9AB 105.9 . . ?
C9A C10A C11A 160(3) . . ?
C9A C10A H10A 96.3 . . ?
C11A C10A H10A 96.3 . . ?
C9A C10A H10B 96.3 . . ?
C11A C10A H10B 96.3 . . ?
H10A C10A H10B 103.4 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C11A H11D 109.5 . . ?
H11B C11A H11D 109.5 . . ?
H11C C11A H11D 109.5 . . ?
C8B C7B H7BA 109.5 . . ?
C8B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C8B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C7B C8B C9B 134(4) . . ?
C7B C8B H8BA 103.6 . . ?
C9B C8B H8BA 103.6 . . ?
C7B C8B H8BB 103.6 . . ?
C9B C8B H8BB 103.6 . . ?
H8BA C8B H8BB 105.3 . . ?
C8B C9B C10B 101(3) . . ?
C8B C9B H9BA 111.7 . . ?
C10B C9B H9BA 111.7 . . ?
C8B C9B H9BB 111.7 . . ?
C10B C9B H9BB 111.7 . . ?
H9BA C9B H9BB 109.4 . . ?
C11B C10B C9B 121(3) . . ?
C11B C10B H10C 107.1 . . ?
C9B C10B H10C 107.1 . . ?
C11B C10B H10D 107.1 . . ?
C9B C10B H10D 107.1 . . ?
H10C C10B H10D 106.8 . . ?
C10B C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C11B H11G 109.5 . . ?
H11E C11B H11G 109.5 . . ?
H11F C11B H11G 109.5 . . ?
C1S C3S C2S 117.7(14) 2_334 . ?
C1S C3S H3SA 121.2 2_334 . ?
C2S C3S H3SA 121.2 . . ?
C3S C1S C2S 126.9(16) 2_334 . ?
C3S C1S H1SA 116.5 2_334 . ?
C2S C1S H1SA 116.5 . . ?
C1S C2S C3S 115.0(13) . . ?
C1S C2S H2SA 122.5 . . ?
C3S C2S H2SA 122.5 . . ?

_refine_diff_density_max         0.748
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.074

