# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_compound_1a
_database_code_depnum_ccdc_archive 'CCDC 2314786'
loop_
_audit_author_name
_audit_author_address
'Curtis Ho'
;University of Tasmania
Australia
;
_audit_update_record             
;
2023-12-16 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H58 Cu N2 P2, F6 P, C2 H3 N'
_chemical_formula_sum            'C43 H58 Cu F6 N3 P3'
_chemical_formula_weight         887.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H55 Cu1 F6 N1 P3'
_chemical_oxdiff_usercomment     'M616 NTL acb_AO-7-133A'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7292(5)
_cell_length_b                   14.5532(5)
_cell_length_c                   23.7256(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.071(3)
_cell_angle_gamma                90
_cell_volume                     4351.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.9140
_cell_measurement_theta_min      4.6430
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.581
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1860
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0405
-5 0 3 0.0576
3 5 0 0.1158
0 -5 -3 0.0906
1 -1 -1 0.0592
8 1 -4 0.0843
-3 5 -11 0.0866
4 -4 -13 0.0458
-1 2 -15 0.0514
3 6 -11 0.0816
-8 3 -2 0.0711

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -0.0000 1.0000 -0.0437 0.0454 -0.0184
-5.0000 -0.0002 2.9992 -0.3066 -0.3107 -0.4333
3.0000 5.0002 0.0010 0.4435 0.4458 -0.1392
0.0000 -5.0000 -3.0006 -0.2071 -0.3138 0.4212
1.0000 -1.0000 -1.0000 0.0111 0.0085 0.1672
8.1171 1.2772 -4.1127 0.5510 0.5841 0.5960
-3.0000 4.9999 -11.0000 0.7136 -0.5895 -0.3904
4.0001 -3.9998 -12.9999 0.4378 -0.3745 0.8345
-0.9999 2.0000 -15.0000 0.7556 -0.6989 0.0540
3.0001 6.0002 -10.9989 0.9918 -0.0178 -0.0099
-8.0000 2.9997 -2.0009 0.0096 -0.6991 -0.7877

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16859
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         72.588
_diffrn_reflns_theta_min         3.573
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -130.00  46.00   1.00    2.50    --  -41.92   0.00 -90.00  176
  2  ω     17.00  74.00   1.00    2.50    --   41.92 -99.00  30.00   57
  3  ω     41.00  96.00   1.00   10.00    --  104.32 -95.00 120.00   55
  4  ω    116.00 146.00   1.00   10.00    --  104.32  77.00-180.00   30
  5  ω     82.00 177.00   1.00   10.00    --  104.32  61.00 120.00   95
  6  ω    107.00 178.00   1.00   10.00    --  104.32  77.00 -30.00   71
  7  ω     34.00 129.00   1.00   10.00    --  104.32 -45.00 -30.00   95
  8  ω     44.00  80.00   1.00   10.00    --  104.32 -45.00-180.00   36
  9  ω     80.00 124.00   1.00   10.00    --  104.32  61.00 150.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0350990000
_diffrn_orient_matrix_UB_12      0.0676490000
_diffrn_orient_matrix_UB_13      -0.0436945000
_diffrn_orient_matrix_UB_21      0.0893569000
_diffrn_orient_matrix_UB_22      0.0355288000
_diffrn_orient_matrix_UB_23      0.0453737000
_diffrn_orient_matrix_UB_31      0.0756219000
_diffrn_orient_matrix_UB_32      -0.0732023000
_diffrn_orient_matrix_UB_33      -0.0184030000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5997
_reflns_number_total             8376
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0812
_refine_ls_restrained_S_all      1.051
_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)+(0.1921P)²+0.1150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2382
_refine_ls_wR_factor_ref         0.2603
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C27(H27), C41(H41), C47(H47)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B), C49(H49A,
 H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
2.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.06445(5) 0.75317(5) 0.50779(3) 0.0439(2) Uani 1 1 d . . . . .
P1 P 0.08285(9) 0.69504(8) 0.42242(5) 0.0452(3) Uani 1 1 d . . . . .
P2 P -0.05884(8) 0.79113(8) 0.56144(4) 0.0396(3) Uani 1 1 d . . . . .
P3 P 0.14296(11) 0.84942(10) 0.18605(6) 0.0559(3) Uani 1 1 d . . . . .
F1 F 0.0763(4) 0.7626(3) 0.1991(2) 0.1009(14) Uani 1 1 d . . . . .
F2 F 0.2238(4) 0.9282(3) 0.17384(17) 0.1066(16) Uani 1 1 d . . . . .
F3 F 0.1346(3) 0.8200(3) 0.12110(15) 0.0838(11) Uani 1 1 d . . . . .
F4 F 0.1524(3) 0.8787(3) 0.25098(13) 0.0723(9) Uani 1 1 d . . . . .
F5 F 0.0420(5) 0.9085(5) 0.17137(19) 0.161(3) Uani 1 1 d . . . . .
F6 F 0.2493(3) 0.7868(3) 0.20282(17) 0.0832(11) Uani 1 1 d . . . . .
N1 N 0.1004(3) 0.6016(2) 0.55648(15) 0.0405(7) Uani 1 1 d . . . . .
N2 N 0.2138(3) 0.7838(3) 0.54670(16) 0.0448(8) Uani 1 1 d . . . . .
N91 N -0.0192(8) 0.5312(6) 0.1588(4) 0.120(3) Uani 1 1 d . . . . .
C1 C 0.1832(4) 0.5428(3) 0.47831(19) 0.0447(9) Uani 1 1 d . . . . .
C2 C 0.2693(4) 0.5007(3) 0.4607(2) 0.0500(10) Uani 1 1 d . . . . .
H2 H 0.267250 0.487497 0.421387 0.060 Uiso 1 1 calc R U . . .
C3 C 0.3609(4) 0.4759(3) 0.4985(2) 0.0514(10) Uani 1 1 d . . . . .
H3 H 0.419028 0.447515 0.484214 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3661(4) 0.4925(3) 0.5552(2) 0.0509(10) Uani 1 1 d . . . . .
H4 H 0.427941 0.476558 0.580554 0.061 Uiso 1 1 calc R U . . .
C5 C 0.2773(3) 0.5484(3) 0.6345(2) 0.0467(10) Uani 1 1 d . . . . .
H5 H 0.338744 0.534027 0.660600 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1817(4) 0.5907(3) 0.71365(19) 0.0494(10) Uani 1 1 d . . . . .
H6 H 0.241053 0.574513 0.740688 0.059 Uiso 1 1 calc R U . . .
C7 C 0.0912(4) 0.6207(3) 0.73181(19) 0.0501(10) Uani 1 1 d . . . . .
H7 H 0.086456 0.623379 0.771382 0.060 Uiso 1 1 calc R U . . .
C8 C 0.0042(4) 0.6478(3) 0.69182(19) 0.0465(10) Uani 1 1 d . . . . .
H8 H -0.058229 0.668869 0.705415 0.056 Uiso 1 1 calc R U . . .
C9 C 0.0057(3) 0.6452(3) 0.63428(18) 0.0407(9) Uani 1 1 d . . . . .
C10 C 0.0991(3) 0.6104(3) 0.61371(17) 0.0404(9) Uani 1 1 d . . . . .
C11 C 0.1883(3) 0.5834(3) 0.65466(19) 0.0436(9) Uani 1 1 d . . . . .
C12 C 0.2778(3) 0.5341(3) 0.5762(2) 0.0461(9) Uani 1 1 d . . . . .
C13 C 0.1852(3) 0.5612(3) 0.53800(18) 0.0416(9) Uani 1 1 d . . . . .
C14 C 0.0907(4) 0.5698(3) 0.43557(19) 0.0464(10) Uani 1 1 d . . . . .
H14A H 0.024532 0.549204 0.449138 0.056 Uiso 1 1 calc R U . . .
H14B H 0.095953 0.537853 0.399230 0.056 Uiso 1 1 calc R U . . .
C15 C -0.0879(3) 0.6800(3) 0.59441(19) 0.0432(9) Uani 1 1 d . . . . .
H15A H -0.148966 0.687901 0.615597 0.052 Uiso 1 1 calc R U . . .
H15B H -0.107880 0.633941 0.564080 0.052 Uiso 1 1 calc R U . . .
C21 C 0.2128(4) 0.7244(3) 0.40228(19) 0.0480(10) Uani 1 1 d . . . . .
H21 H 0.265541 0.703347 0.434967 0.058 Uiso 1 1 calc R U . . .
C22 C 0.2474(4) 0.6791(4) 0.3502(2) 0.0539(11) Uani 1 1 d . . . . .
H22A H 0.203729 0.702490 0.315306 0.065 Uiso 1 1 calc R U . . .
H22B H 0.236701 0.611797 0.351948 0.065 Uiso 1 1 calc R U . . .
C23 C 0.3660(4) 0.6999(4) 0.3477(2) 0.0619(13) Uani 1 1 d . . . . .
H23A H 0.409928 0.672274 0.381098 0.074 Uiso 1 1 calc R U . . .
H23B H 0.387277 0.672074 0.312924 0.074 Uiso 1 1 calc R U . . .
C24 C 0.3854(4) 0.8038(4) 0.3471(2) 0.0575(12) Uani 1 1 d . . . . .
H24A H 0.349225 0.829914 0.311020 0.069 Uiso 1 1 calc R U . . .
H24B H 0.462379 0.815534 0.348947 0.069 Uiso 1 1 calc R U . . .
C25 C 0.3444(4) 0.8517(4) 0.3974(2) 0.0535(11) Uani 1 1 d . . . . .
H25A H 0.387568 0.832156 0.433375 0.064 Uiso 1 1 calc R U . . .
H25B H 0.352472 0.919033 0.393737 0.064 Uiso 1 1 calc R U . . .
C26 C 0.2282(4) 0.8291(3) 0.3998(2) 0.0477(10) Uani 1 1 d . . . . .
H26A H 0.183777 0.854217 0.365645 0.057 Uiso 1 1 calc R U . . .
H26B H 0.205366 0.858024 0.433827 0.057 Uiso 1 1 calc R U . . .
C27 C -0.0213(4) 0.7109(4) 0.3599(2) 0.0569(12) Uani 1 1 d . . . . .
H27 H -0.009179 0.772575 0.343452 0.068 Uiso 1 1 calc R U . . .
C28 C -0.0241(5) 0.6408(6) 0.3112(3) 0.081(2) Uani 1 1 d . . . . .
H28A H -0.038548 0.578553 0.325196 0.097 Uiso 1 1 calc R U . . .
H28B H 0.045270 0.639548 0.296926 0.097 Uiso 1 1 calc R U . . .
C29 C -0.1128(6) 0.6690(7) 0.2627(3) 0.094(2) Uani 1 1 d . . . . .
H29A H -0.096056 0.730235 0.248043 0.113 Uiso 1 1 calc R U . . .
H29B H -0.114966 0.624452 0.231036 0.113 Uiso 1 1 calc R U . . .
C30 C -0.2189(5) 0.6724(4) 0.2824(2) 0.0659(14) Uani 1 1 d . . . . .
H30A H -0.238466 0.609985 0.293905 0.079 Uiso 1 1 calc R U . . .
H30B H -0.272699 0.692551 0.250599 0.079 Uiso 1 1 calc R U . . .
C31 C -0.2198(6) 0.7378(5) 0.3324(3) 0.088(2) Uani 1 1 d . . . . .
H31A H -0.288546 0.732954 0.347241 0.105 Uiso 1 1 calc R U . . .
H31B H -0.211671 0.801778 0.319609 0.105 Uiso 1 1 calc R U . . .
C32 C -0.1288(5) 0.7141(5) 0.3800(3) 0.0752(17) Uani 1 1 d . . . . .
H32A H -0.126957 0.760437 0.410663 0.090 Uiso 1 1 calc R U . . .
H32B H -0.143351 0.653583 0.396370 0.090 Uiso 1 1 calc R U . . .
C41 C -0.1929(3) 0.8357(3) 0.5351(2) 0.0496(10) Uani 1 1 d . . . . .
H41 H -0.225337 0.856050 0.568979 0.060 Uiso 1 1 calc R U . . .
C42 C -0.2640(5) 0.7636(4) 0.5052(3) 0.0695(15) Uani 1 1 d . . . . .
H42A H -0.271288 0.712066 0.531597 0.083 Uiso 1 1 calc R U . . .
H42B H -0.232289 0.739299 0.472431 0.083 Uiso 1 1 calc R U . . .
C43 C -0.3751(5) 0.8045(5) 0.4839(3) 0.0782(18) Uani 1 1 d . . . . .
H43A H -0.419913 0.757188 0.462277 0.094 Uiso 1 1 calc R U . . .
H43B H -0.409793 0.823093 0.516907 0.094 Uiso 1 1 calc R U . . .
C44 C -0.3649(5) 0.8885(5) 0.4454(3) 0.0765(17) Uani 1 1 d . . . . .
H44A H -0.335553 0.868811 0.410862 0.092 Uiso 1 1 calc R U . . .
H44B H -0.436034 0.915193 0.433338 0.092 Uiso 1 1 calc R U . . .
C45 C -0.2955(5) 0.9584(4) 0.4755(4) 0.087(2) Uani 1 1 d . . . . .
H45A H -0.328516 0.982004 0.508032 0.104 Uiso 1 1 calc R U . . .
H45B H -0.288397 1.010424 0.449465 0.104 Uiso 1 1 calc R U . . .
C46 C -0.1849(4) 0.9204(4) 0.4976(3) 0.0642(14) Uani 1 1 d . . . . .
H46A H -0.148042 0.903765 0.464982 0.077 Uiso 1 1 calc R U . . .
H46B H -0.142502 0.968473 0.519969 0.077 Uiso 1 1 calc R U . . .
C47 C -0.0036(3) 0.8631(3) 0.62267(18) 0.0428(9) Uani 1 1 d . . . . .
H47 H 0.054263 0.825400 0.644262 0.051 Uiso 1 1 calc R U . . .
C48 C -0.0780(4) 0.8875(3) 0.6659(2) 0.0474(10) Uani 1 1 d . . . . .
H48A H -0.134912 0.928611 0.647874 0.057 Uiso 1 1 calc R U . . .
H48B H -0.111485 0.830813 0.678089 0.057 Uiso 1 1 calc R U . . .
C49 C -0.0169(4) 0.9350(4) 0.7178(2) 0.0540(11) Uani 1 1 d . . . . .
H49A H 0.036081 0.892021 0.737739 0.065 Uiso 1 1 calc R U . . .
H49B H -0.066587 0.952552 0.744532 0.065 Uiso 1 1 calc R U . . .
C50 C 0.0398(4) 1.0213(4) 0.6997(2) 0.0529(11) Uani 1 1 d . . . . .
H50A H -0.013792 1.066606 0.683043 0.064 Uiso 1 1 calc R U . . .
H50B H 0.081470 1.049615 0.733677 0.064 Uiso 1 1 calc R U . . .
C51 C 0.1133(4) 0.9981(4) 0.6564(2) 0.0544(11) Uani 1 1 d . . . . .
H51A H 0.170951 0.957428 0.674140 0.065 Uiso 1 1 calc R U . . .
H51B H 0.145800 1.055166 0.644106 0.065 Uiso 1 1 calc R U . . .
C52 C 0.0513(4) 0.9499(3) 0.6043(2) 0.0494(10) Uani 1 1 d . . . . .
H52A H -0.002571 0.992405 0.584713 0.059 Uiso 1 1 calc R U . . .
H52B H 0.100554 0.932942 0.577212 0.059 Uiso 1 1 calc R U . . .
C61 C 0.2982(4) 0.7826(4) 0.5672(2) 0.0530(11) Uani 1 1 d . . . . .
C62 C 0.4074(5) 0.7776(7) 0.5940(4) 0.097(2) Uani 1 1 d . . . . .
H62A H 0.449322 0.743378 0.569434 0.146 Uiso 1 1 calc R U . . .
H62B H 0.410732 0.746076 0.630767 0.146 Uiso 1 1 calc R U . . .
H62C H 0.436161 0.839807 0.600100 0.146 Uiso 1 1 calc R U . . .
C91 C 0.0671(7) 0.5383(6) 0.1835(3) 0.089(2) Uani 1 1 d . . . . .
C92 C 0.1694(6) 0.5467(5) 0.2148(3) 0.0867(19) Uani 1 1 d . . . . .
H92A H 0.166284 0.532117 0.254880 0.130 Uiso 1 1 calc R U . . .
H92B H 0.194947 0.609749 0.211759 0.130 Uiso 1 1 calc R U . . .
H92C H 0.217891 0.503990 0.199602 0.130 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
Cu1 P1 2.2373(13) . ?
Cu1 P2 2.2248(12) . ?
Cu1 N2 2.043(4) . ?
P1 C14 1.849(5) . ?
P1 C21 1.836(5) . ?
P1 C27 1.859(5) . ?
P2 C15 1.856(5) . ?
P2 C41 1.850(4) . ?
P2 C47 1.847(4) . ?
P3 F1 1.576(4) . ?
P3 F2 1.594(4) . ?
P3 F3 1.588(4) . ?
P3 F4 1.587(3) . ?
P3 F5 1.544(4) . ?
P3 F6 1.633(4) . ?
N1 C10 1.367(5) . ?
N1 C13 1.354(6) . ?
N2 C61 1.115(6) . ?
N91 C91 1.175(11) . ?
C1 C2 1.371(7) . ?
C1 C13 1.438(6) . ?
C1 C14 1.494(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.415(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.358(7) . ?
C4 H4 0.9500 . ?
C4 C12 1.427(6) . ?
C5 H5 0.9500 . ?
C5 C11 1.387(6) . ?
C5 C12 1.400(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.357(7) . ?
C6 C11 1.418(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.409(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(6) . ?
C9 C10 1.438(6) . ?
C9 C15 1.502(6) . ?
C10 C11 1.442(6) . ?
C12 C13 1.438(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C21 H21 1.0000 . ?
C21 C22 1.521(7) . ?
C21 C26 1.539(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.548(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.532(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.535(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.524(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 C28 1.538(8) . ?
C27 C32 1.512(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.551(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.492(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.522(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.539(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C41 H41 1.0000 . ?
C41 C42 1.498(8) . ?
C41 C46 1.531(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.551(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.542(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.465(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.535(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47 1.0000 . ?
C47 C48 1.532(6) . ?
C47 C52 1.536(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.526(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.539(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.522(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.539(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C61 C62 1.448(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C91 C92 1.411(11) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 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
P2 Cu1 P1 141.61(5) . . ?
N2 Cu1 P1 106.42(11) . . ?
N2 Cu1 P2 111.94(11) . . ?
C14 P1 Cu1 103.30(15) . . ?
C14 P1 C27 105.8(2) . . ?
C21 P1 Cu1 111.12(16) . . ?
C21 P1 C14 104.1(2) . . ?
C21 P1 C27 109.3(2) . . ?
C27 P1 Cu1 121.4(2) . . ?
C15 P2 Cu1 102.88(14) . . ?
C41 P2 Cu1 125.76(17) . . ?
C41 P2 C15 102.7(2) . . ?
C47 P2 Cu1 111.69(14) . . ?
C47 P2 C15 103.8(2) . . ?
C47 P2 C41 107.4(2) . . ?
F1 P3 F2 172.3(3) . . ?
F1 P3 F3 90.6(2) . . ?
F1 P3 F4 89.7(2) . . ?
F1 P3 F6 87.5(3) . . ?
F2 P3 F6 84.9(3) . . ?
F3 P3 F2 88.5(2) . . ?
F3 P3 F6 91.5(2) . . ?
F4 P3 F2 91.2(2) . . ?
F4 P3 F3 179.5(2) . . ?
F4 P3 F6 88.06(19) . . ?
F5 P3 F1 92.1(4) . . ?
F5 P3 F2 95.5(4) . . ?
F5 P3 F3 89.5(2) . . ?
F5 P3 F4 91.0(2) . . ?
F5 P3 F6 178.9(3) . . ?
C13 N1 C10 119.0(4) . . ?
C61 N2 Cu1 166.4(4) . . ?
C2 C1 C13 118.6(4) . . ?
C2 C1 C14 119.9(4) . . ?
C13 C1 C14 121.5(4) . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 123.0(4) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C12 119.4(5) . . ?
C12 C4 H4 120.3 . . ?
C11 C5 H5 119.6 . . ?
C11 C5 C12 120.8(4) . . ?
C12 C5 H5 119.6 . . ?
C7 C6 H6 119.7 . . ?
C7 C6 C11 120.6(4) . . ?
C11 C6 H6 119.7 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 123.0(4) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C10 118.4(4) . . ?
C8 C9 C15 119.9(4) . . ?
C10 C9 C15 121.7(4) . . ?
N1 C10 C9 119.8(4) . . ?
N1 C10 C11 121.7(4) . . ?
C9 C10 C11 118.5(4) . . ?
C5 C11 C6 122.2(4) . . ?
C5 C11 C10 118.2(4) . . ?
C6 C11 C10 119.6(4) . . ?
C4 C12 C13 120.9(4) . . ?
C5 C12 C4 121.5(4) . . ?
C5 C12 C13 117.7(4) . . ?
N1 C13 C1 119.7(4) . . ?
N1 C13 C12 122.4(4) . . ?
C1 C13 C12 117.9(4) . . ?
P1 C14 H14A 109.0 . . ?
P1 C14 H14B 109.0 . . ?
C1 C14 P1 113.1(3) . . ?
C1 C14 H14A 109.0 . . ?
C1 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
P2 C15 H15A 109.3 . . ?
P2 C15 H15B 109.3 . . ?
C9 C15 P2 111.8(3) . . ?
C9 C15 H15A 109.3 . . ?
C9 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
P1 C21 H21 105.0 . . ?
C22 C21 P1 119.0(3) . . ?
C22 C21 H21 105.0 . . ?
C22 C21 C26 110.2(4) . . ?
C26 C21 P1 111.4(3) . . ?
C26 C21 H21 105.0 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C21 C22 C23 109.9(4) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.7(5) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C25 111.7(4) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.6(4) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C21 C26 H26A 109.6 . . ?
C21 C26 H26B 109.6 . . ?
C25 C26 C21 110.2(4) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
P1 C27 H27 106.9 . . ?
C28 C27 P1 117.1(4) . . ?
C28 C27 H27 106.9 . . ?
C32 C27 P1 109.1(4) . . ?
C32 C27 H27 106.9 . . ?
C32 C27 C28 109.3(5) . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
C27 C28 C29 108.7(6) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 111.9(5) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.8(6) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C30 C31 C32 110.1(5) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C27 C32 C31 113.4(6) . . ?
C27 C32 H32A 108.9 . . ?
C27 C32 H32B 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
P2 C41 H41 107.3 . . ?
C42 C41 P2 112.5(4) . . ?
C42 C41 H41 107.3 . . ?
C42 C41 C46 112.0(4) . . ?
C46 C41 P2 110.2(3) . . ?
C46 C41 H41 107.3 . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C41 C42 C43 110.4(5) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C42 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 C42 110.4(5) . . ?
C44 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C43 110.9(6) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C44 C45 C46 112.2(6) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C41 C46 C45 110.8(5) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
P2 C47 H47 105.3 . . ?
C48 C47 P2 117.1(3) . . ?
C48 C47 H47 105.3 . . ?
C48 C47 C52 110.3(4) . . ?
C52 C47 P2 112.4(3) . . ?
C52 C47 H47 105.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 C47 110.7(4) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 C50 110.5(4) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 C49 111.3(4) . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
C50 C51 C52 110.4(4) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C47 C52 C51 110.5(4) . . ?
C47 C52 H52A 109.6 . . ?
C47 C52 H52B 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
N2 C61 C62 178.0(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N91 C91 C92 178.0(10) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C14 C1 -61.1(3) . . . . ?
Cu1 P1 C21 C22 170.6(3) . . . . ?
Cu1 P1 C21 C26 -59.5(3) . . . . ?
Cu1 P1 C27 C28 -156.9(4) . . . . ?
Cu1 P1 C27 C32 -32.1(5) . . . . ?
Cu1 P2 C15 C9 66.0(3) . . . . ?
Cu1 P2 C41 C42 71.4(4) . . . . ?
Cu1 P2 C41 C46 -54.4(4) . . . . ?
Cu1 P2 C47 C48 -175.0(3) . . . . ?
Cu1 P2 C47 C52 55.7(3) . . . . ?
P1 C21 C22 C23 -169.7(4) . . . . ?
P1 C21 C26 C25 166.2(3) . . . . ?
P1 C27 C28 C29 -177.5(4) . . . . ?
P1 C27 C32 C31 173.6(5) . . . . ?
P2 C41 C42 C43 -179.9(4) . . . . ?
P2 C41 C46 C45 -179.8(5) . . . . ?
P2 C47 C48 C49 171.9(3) . . . . ?
P2 C47 C52 C51 -169.6(3) . . . . ?
N1 C10 C11 C5 0.6(6) . . . . ?
N1 C10 C11 C6 -177.7(4) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C2 C1 C13 N1 -179.0(4) . . . . ?
C2 C1 C13 C12 -0.1(6) . . . . ?
C2 C1 C14 P1 -106.1(4) . . . . ?
C2 C3 C4 C12 0.8(7) . . . . ?
C3 C4 C12 C5 176.8(4) . . . . ?
C3 C4 C12 C13 -2.0(7) . . . . ?
C4 C12 C13 N1 -179.4(4) . . . . ?
C4 C12 C13 C1 1.7(6) . . . . ?
C5 C12 C13 N1 1.7(6) . . . . ?
C5 C12 C13 C1 -177.2(4) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C7 C6 C11 C5 -176.5(5) . . . . ?
C7 C6 C11 C10 1.7(7) . . . . ?
C7 C8 C9 C10 2.0(7) . . . . ?
C7 C8 C9 C15 -176.7(4) . . . . ?
C8 C9 C10 N1 175.9(4) . . . . ?
C8 C9 C10 C11 -2.4(6) . . . . ?
C8 C9 C15 P2 107.5(4) . . . . ?
C9 C10 C11 C5 178.9(4) . . . . ?
C9 C10 C11 C6 0.6(6) . . . . ?
C10 N1 C13 C1 173.6(4) . . . . ?
C10 N1 C13 C12 -5.2(6) . . . . ?
C10 C9 C15 P2 -71.2(5) . . . . ?
C11 C5 C12 C4 -175.7(4) . . . . ?
C11 C5 C12 C13 3.1(7) . . . . ?
C11 C6 C7 C8 -2.2(7) . . . . ?
C12 C5 C11 C6 174.0(4) . . . . ?
C12 C5 C11 C10 -4.2(7) . . . . ?
C13 N1 C10 C9 -174.2(4) . . . . ?
C13 N1 C10 C11 4.0(6) . . . . ?
C13 C1 C2 C3 -1.2(7) . . . . ?
C13 C1 C14 P1 73.0(5) . . . . ?
C14 P1 C21 C22 60.0(4) . . . . ?
C14 P1 C21 C26 -170.1(3) . . . . ?
C14 P1 C27 C28 -40.0(5) . . . . ?
C14 P1 C27 C32 84.8(5) . . . . ?
C14 C1 C2 C3 177.9(4) . . . . ?
C14 C1 C13 N1 1.9(6) . . . . ?
C14 C1 C13 C12 -179.2(4) . . . . ?
C15 P2 C41 C42 -45.0(4) . . . . ?
C15 P2 C41 C46 -170.7(4) . . . . ?
C15 P2 C47 C48 -64.9(4) . . . . ?
C15 P2 C47 C52 165.8(3) . . . . ?
C15 C9 C10 N1 -5.4(6) . . . . ?
C15 C9 C10 C11 176.3(4) . . . . ?
C21 P1 C14 C1 55.1(4) . . . . ?
C21 P1 C27 C28 71.6(5) . . . . ?
C21 P1 C27 C32 -163.6(4) . . . . ?
C21 C22 C23 C24 -57.2(6) . . . . ?
C22 C21 C26 C25 -59.4(5) . . . . ?
C22 C23 C24 C25 54.0(6) . . . . ?
C23 C24 C25 C26 -54.0(6) . . . . ?
C24 C25 C26 C21 56.0(5) . . . . ?
C26 C21 C22 C23 59.8(5) . . . . ?
C27 P1 C14 C1 170.3(3) . . . . ?
C27 P1 C21 C22 -52.7(5) . . . . ?
C27 P1 C21 C26 77.3(4) . . . . ?
C27 C28 C29 C30 -59.2(8) . . . . ?
C28 C27 C32 C31 -57.2(8) . . . . ?
C28 C29 C30 C31 57.2(9) . . . . ?
C29 C30 C31 C32 -52.8(9) . . . . ?
C30 C31 C32 C27 53.9(9) . . . . ?
C32 C27 C28 C29 57.8(7) . . . . ?
C41 P2 C15 C9 -162.2(3) . . . . ?
C41 P2 C47 C48 43.4(4) . . . . ?
C41 P2 C47 C52 -85.9(4) . . . . ?
C41 C42 C43 C44 55.9(8) . . . . ?
C42 C41 C46 C45 54.1(7) . . . . ?
C42 C43 C44 C45 -57.1(9) . . . . ?
C43 C44 C45 C46 56.8(9) . . . . ?
C44 C45 C46 C41 -55.1(9) . . . . ?
C46 C41 C42 C43 -55.2(7) . . . . ?
C47 P2 C15 C9 -50.5(3) . . . . ?
C47 P2 C41 C42 -154.0(4) . . . . ?
C47 P2 C41 C46 80.2(4) . . . . ?
C47 C48 C49 C50 56.9(5) . . . . ?
C48 C47 C52 C51 57.6(5) . . . . ?
C48 C49 C50 C51 -56.5(5) . . . . ?
C49 C50 C51 C52 56.4(6) . . . . ?
C50 C51 C52 C47 -57.0(6) . . . . ?
C52 C47 C48 C49 -57.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.397
_oxdiff_exptl_absorpt_empirical_full_min 0.748

####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2314788'
loop_
_audit_author_name
_audit_author_address
'Curtis Ho'
;University of Tasmania
Australia
;
_audit_update_record             
;
2023-12-16 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-01-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H71 N P2'
_chemical_formula_sum            'C55 H71 N P2'
_chemical_formula_weight         808.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H71 N1 P2'
_chemical_oxdiff_usercomment     'M642 NTL acb_AO-7-80-2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3304(2)
_cell_length_b                   15.2927(2)
_cell_length_c                   21.3111(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.8840(10)
_cell_angle_gamma                90
_cell_volume                     4338.93(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15370
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.5240
_cell_measurement_theta_min      3.9680
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 1 0.0402
0 -2 -1 0.0382
0 1 -1 0.0435
0 -1 1 0.0405
7 6 0 0.1021
-8 -4 2 0.0883

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 2.0009 0.9994 0.1671 -0.0375 -0.1288
-0.0003 -2.0009 -0.9994 -0.1671 0.0375 0.1288
-0.0002 0.9989 -0.9999 0.0509 0.0843 -0.0753
0.0002 -0.9989 0.9999 -0.0509 -0.0843 0.0753
7.0022 5.8280 -0.1645 -0.0730 -0.1598 -0.9844
-7.6680 -4.4968 2.0070 0.2566 0.0789 0.9633

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32905
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         72.646
_diffrn_reflns_theta_min         3.559
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  32.00   1.00    1.50    --  -42.04  38.00 -30.00   86
  2  ω    -65.00  30.00   1.00    1.50    --  -42.04  38.00  90.00   95
  3  ω   -108.00 -27.00   1.00    1.50    --  -42.04 -38.00 150.00   81
  4  ω     67.00 130.00   1.00    1.50    --   42.04 178.00-120.00   63
  5  ω     88.00 130.00   1.00    1.50    --   42.04 178.00  30.00   42
  6  ω    107.00 164.00   1.00    6.00    --  104.32 125.00  90.00   57
  7  ω     92.00 170.00   1.00    6.00    --  104.32  30.00-120.00   78
  8  ω    111.00 176.00   1.00    6.00    --  104.32  61.00 150.00   65
  9  ω     80.00 107.00   1.00    6.00    --  104.32  45.00-150.00   27
 10  ω     89.00 116.00   1.00    6.00    --  104.32 -45.00  60.00   27
 11  ω     80.00 106.00   1.00    6.00    --  104.32  61.00-180.00   26
 12  ω    133.00 159.00   1.00    6.00    --  104.32  61.00-180.00   26
 13  ω     48.00 109.00   1.00    6.00    --  104.32-125.00  30.00   61
 14  ω     44.00 122.00   1.00    6.00    --  104.32 -45.00-180.00   78
 15  ω     33.00 122.00   1.00    6.00    --  104.32 -77.00  30.00   89
 16  ω    137.00 174.00   1.00    6.00    --  104.32  61.00-150.00   37
 17  ω     79.00 110.00   1.00    6.00    --  104.32  61.00-150.00   31
 18  ω     31.00  73.00   1.00    6.00    --  104.32 -45.00  60.00   42
 19  ω     84.00 110.00   1.00    6.00    --  104.32  45.00-180.00   26
 20  ω    103.00 177.00   1.00    6.00    --  104.32  77.00 -30.00   74
 21  ω     98.00 157.00   1.00    6.00    --  104.32 -15.00 150.00   59
 22  ω    105.00 132.00   1.00    6.00    --  104.32  77.00   0.00   27
 23  ω     77.00 104.00   1.00    6.00    --  104.32  61.00 150.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0704070000
_diffrn_orient_matrix_UB_12      0.0726731000
_diffrn_orient_matrix_UB_13      0.0216914000
_diffrn_orient_matrix_UB_21      -0.0374044000
_diffrn_orient_matrix_UB_22      0.0155877000
_diffrn_orient_matrix_UB_23      -0.0686799000
_diffrn_orient_matrix_UB_31      -0.0838082000
_diffrn_orient_matrix_UB_32      -0.0680162000
_diffrn_orient_matrix_UB_33      0.0073715000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7448
_reflns_number_total             8526
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.039
_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)+(0.0640P)²+1.4302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C25(H25), C27(H27), C33(H33), C35(H35), C37(H37), C43(H43),
 C45(H45), C47(H47), C53(H53), C55(H55), C57(H57)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,
 H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,H32B),
 C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
  C42(H42A,H42B), C44(H44A,H44B), C46(H46A,H46B), C48(H48A,H48B), C49(H49A,
 H49B), C50(H50A,H50B), C52(H52A,H52B), C54(H54A,H54B), C56(H56A,H56B),
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.41253(2) 0.21016(2) 0.47491(2) 0.01814(10) Uani 1 1 d . . . . .
P2 P 0.19882(3) 0.52967(2) 0.69779(2) 0.01897(10) Uani 1 1 d . . . . .
N1 N 0.46213(9) 0.34264(7) 0.66257(6) 0.0196(2) Uani 1 1 d . . . . .
C1 C 0.53579(10) 0.25202(9) 0.58594(7) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.60875(11) 0.19319(10) 0.57199(7) 0.0239(3) Uani 1 1 d . . . . .
H2 H 0.607084 0.167275 0.531440 0.029 Uiso 1 1 calc R U . . .
C3 C 0.68724(11) 0.16980(10) 0.61683(8) 0.0270(3) Uani 1 1 d . . . . .
H3 H 0.736572 0.128552 0.605672 0.032 Uiso 1 1 calc R U . . .
C4 C 0.69251(11) 0.20560(10) 0.67522(8) 0.0258(3) Uani 1 1 d . . . . .
H4 H 0.746041 0.190264 0.704250 0.031 Uiso 1 1 calc R U . . .
C5 C 0.61840(11) 0.30681(10) 0.75169(7) 0.0235(3) Uani 1 1 d . . . . .
H5 H 0.671096 0.294276 0.782030 0.028 Uiso 1 1 calc R U . . .
C6 C 0.54172(11) 0.41076(10) 0.82490(7) 0.0251(3) Uani 1 1 d . . . . .
H6 H 0.593780 0.401552 0.856301 0.030 Uiso 1 1 calc R U . . .
C7 C 0.46593(12) 0.46714(10) 0.83560(7) 0.0258(3) Uani 1 1 d . . . . .
H7 H 0.465932 0.498001 0.874285 0.031 Uiso 1 1 calc R U . . .
C8 C 0.38605(11) 0.48068(10) 0.78932(7) 0.0238(3) Uani 1 1 d . . . . .
H8 H 0.333603 0.520148 0.798230 0.029 Uiso 1 1 calc R U . . .
C9 C 0.38280(10) 0.43883(9) 0.73296(7) 0.0205(3) Uani 1 1 d . . . . .
C10 C 0.46346(10) 0.38010(9) 0.71962(7) 0.0201(3) Uani 1 1 d . . . . .
C11 C 0.54330(11) 0.36527(9) 0.76652(7) 0.0220(3) Uani 1 1 d . . . . .
C12 C 0.61772(10) 0.26622(9) 0.69299(7) 0.0223(3) Uani 1 1 d . . . . .
C13 C 0.53714(10) 0.28830(9) 0.64840(7) 0.0195(3) Uani 1 1 d . . . . .
C14 C 0.45783(10) 0.28626(9) 0.53829(7) 0.0204(3) Uani 1 1 d . . . . .
H14A H 0.485900 0.338635 0.518241 0.024 Uiso 1 1 calc R U . . .
H14B H 0.398962 0.305666 0.561169 0.024 Uiso 1 1 calc R U . . .
C15 C 0.30177(10) 0.45211(10) 0.68117(7) 0.0211(3) Uani 1 1 d . . . . .
H15A H 0.271273 0.394504 0.670927 0.025 Uiso 1 1 calc R U . . .
H15B H 0.334447 0.472829 0.643210 0.025 Uiso 1 1 calc R U . . .
C21 C 0.37352(10) 0.29315(9) 0.41270(6) 0.0182(3) Uani 1 1 d . . . . .
C22 C 0.47341(10) 0.32214(10) 0.38474(7) 0.0223(3) Uani 1 1 d . . . . .
H22A H 0.516340 0.351132 0.417810 0.027 Uiso 1 1 calc R U . . .
H22B H 0.509666 0.269972 0.370278 0.027 Uiso 1 1 calc R U . . .
C23 C 0.45456(11) 0.38543(10) 0.32930(7) 0.0244(3) Uani 1 1 d . . . . .
H23 H 0.520235 0.403195 0.312493 0.029 Uiso 1 1 calc R U . . .
C24 C 0.39013(11) 0.33999(10) 0.27742(7) 0.0251(3) Uani 1 1 d . . . . .
H24A H 0.377216 0.380596 0.241747 0.030 Uiso 1 1 calc R U . . .
H24B H 0.426114 0.288287 0.261943 0.030 Uiso 1 1 calc R U . . .
C25 C 0.29054(11) 0.31158(10) 0.30377(7) 0.0234(3) Uani 1 1 d . . . . .
H25 H 0.248477 0.281541 0.270092 0.028 Uiso 1 1 calc R U . . .
C26 C 0.23473(11) 0.39230(10) 0.32640(7) 0.0250(3) Uani 1 1 d . . . . .
H26A H 0.169915 0.374465 0.343188 0.030 Uiso 1 1 calc R U . . .
H26B H 0.220564 0.432701 0.290754 0.030 Uiso 1 1 calc R U . . .
C27 C 0.29938(11) 0.43869(9) 0.37783(7) 0.0241(3) Uani 1 1 d . . . . .
H27 H 0.263042 0.491692 0.392174 0.029 Uiso 1 1 calc R U . . .
C28 C 0.31856(11) 0.37637(9) 0.43375(7) 0.0219(3) Uani 1 1 d . . . . .
H28A H 0.253785 0.359917 0.451232 0.026 Uiso 1 1 calc R U . . .
H28B H 0.359855 0.406328 0.467144 0.026 Uiso 1 1 calc R U . . .
C29 C 0.30969(11) 0.24863(9) 0.35966(7) 0.0215(3) Uani 1 1 d . . . . .
H29A H 0.244681 0.230023 0.375788 0.026 Uiso 1 1 calc R U . . .
H29B H 0.344955 0.195846 0.345349 0.026 Uiso 1 1 calc R U . . .
C30 C 0.39936(12) 0.46656(10) 0.35155(7) 0.0263(3) Uani 1 1 d . . . . .
H30A H 0.386852 0.507402 0.315970 0.032 Uiso 1 1 calc R U . . .
H30B H 0.441087 0.497002 0.384503 0.032 Uiso 1 1 calc R U . . .
C31 C 0.29910(10) 0.16045(9) 0.51058(6) 0.0201(3) Uani 1 1 d . . . . .
C32 C 0.26032(11) 0.08374(9) 0.46848(7) 0.0240(3) Uani 1 1 d . . . . .
H32A H 0.234485 0.106804 0.427372 0.029 Uiso 1 1 calc R U . . .
H32B H 0.316479 0.043358 0.460903 0.029 Uiso 1 1 calc R U . . .
C33 C 0.17634(12) 0.03369(10) 0.49983(8) 0.0270(3) Uani 1 1 d . . . . .
H33 H 0.151630 -0.014805 0.471618 0.032 Uiso 1 1 calc R U . . .
C34 C 0.21726(12) -0.00461(10) 0.56266(8) 0.0292(3) Uani 1 1 d . . . . .
H34A H 0.163530 -0.037344 0.582875 0.035 Uiso 1 1 calc R U . . .
H34B H 0.272925 -0.045599 0.555287 0.035 Uiso 1 1 calc R U . . .
C35 C 0.25515(11) 0.07001(10) 0.60577(7) 0.0261(3) Uani 1 1 d . . . . .
H35 H 0.282328 0.045305 0.646620 0.031 Uiso 1 1 calc R U . . .
C36 C 0.16831(12) 0.13276(10) 0.61779(7) 0.0277(3) Uani 1 1 d . . . . .
H36A H 0.114447 0.101026 0.638624 0.033 Uiso 1 1 calc R U . . .
H36B H 0.192478 0.180683 0.645890 0.033 Uiso 1 1 calc R U . . .
C37 C 0.12686(11) 0.17073(10) 0.55513(8) 0.0262(3) Uani 1 1 d . . . . .
H37 H 0.069935 0.211226 0.562963 0.031 Uiso 1 1 calc R U . . .
C38 C 0.20980(11) 0.22120(9) 0.52295(7) 0.0226(3) Uani 1 1 d . . . . .
H38A H 0.233223 0.270435 0.550061 0.027 Uiso 1 1 calc R U . . .
H38B H 0.182358 0.245698 0.482649 0.027 Uiso 1 1 calc R U . . .
C39 C 0.33817(11) 0.12080(9) 0.57431(7) 0.0230(3) Uani 1 1 d . . . . .
H39A H 0.395125 0.081076 0.567206 0.028 Uiso 1 1 calc R U . . .
H39B H 0.362918 0.168354 0.602561 0.028 Uiso 1 1 calc R U . . .
C40 C 0.08914(11) 0.09611(10) 0.51199(8) 0.0290(3) Uani 1 1 d . . . . .
H40A H 0.061514 0.120359 0.471659 0.035 Uiso 1 1 calc R U . . .
H40B H 0.034872 0.063793 0.531983 0.035 Uiso 1 1 calc R U . . .
C41 C 0.09372(10) 0.45308(9) 0.71729(6) 0.0197(3) Uani 1 1 d . . . . .
C42 C 0.13716(11) 0.39311(10) 0.77080(7) 0.0228(3) Uani 1 1 d . . . . .
H42A H 0.192959 0.357826 0.755180 0.027 Uiso 1 1 calc R U . . .
H42B H 0.164322 0.429574 0.806085 0.027 Uiso 1 1 calc R U . . .
C43 C 0.05543(11) 0.33186(10) 0.79427(7) 0.0245(3) Uani 1 1 d . . . . .
H43 H 0.085114 0.293660 0.828472 0.029 Uiso 1 1 calc R U . . .
C44 C 0.01451(11) 0.27466(10) 0.73975(7) 0.0257(3) Uani 1 1 d . . . . .
H44A H -0.037264 0.234340 0.754689 0.031 Uiso 1 1 calc R U . . .
H44B H 0.069519 0.239202 0.723326 0.031 Uiso 1 1 calc R U . . .
C45 C -0.03143(11) 0.33338(10) 0.68740(7) 0.0235(3) Uani 1 1 d . . . . .
H45 H -0.058879 0.296221 0.651934 0.028 Uiso 1 1 calc R U . . .
C46 C -0.11610(11) 0.38855(10) 0.71302(7) 0.0243(3) Uani 1 1 d . . . . .
H46A H -0.169416 0.349731 0.727856 0.029 Uiso 1 1 calc R U . . .
H46B H -0.145959 0.426188 0.679210 0.029 Uiso 1 1 calc R U . . .
C47 C -0.07446(11) 0.44562(10) 0.76755(7) 0.0239(3) Uani 1 1 d . . . . .
H47 H -0.129997 0.481430 0.784187 0.029 Uiso 1 1 calc R U . . .
C48 C 0.00786(11) 0.50665(9) 0.74437(7) 0.0216(3) Uani 1 1 d . . . . .
H48A H 0.034926 0.543014 0.779737 0.026 Uiso 1 1 calc R U . . .
H48B H -0.021462 0.546203 0.711556 0.026 Uiso 1 1 calc R U . . .
C49 C 0.04958(10) 0.39511(9) 0.66349(7) 0.0209(3) Uani 1 1 d . . . . .
H49A H 0.019740 0.432604 0.629593 0.025 Uiso 1 1 calc R U . . .
H49B H 0.103947 0.360156 0.645830 0.025 Uiso 1 1 calc R U . . .
C50 C -0.02955(11) 0.38647(10) 0.81989(7) 0.0254(3) Uani 1 1 d . . . . .
H50A H -0.003233 0.422659 0.855552 0.030 Uiso 1 1 calc R U . . .
H50B H -0.082223 0.347415 0.835251 0.030 Uiso 1 1 calc R U . . .
C51 C 0.17579(10) 0.57888(9) 0.61713(6) 0.0188(3) Uani 1 1 d . . . . .
C52 C 0.16966(11) 0.51686(9) 0.55993(7) 0.0211(3) Uani 1 1 d . . . . .
H52A H 0.231944 0.481698 0.559238 0.025 Uiso 1 1 calc R U . . .
H52B H 0.112413 0.476238 0.563551 0.025 Uiso 1 1 calc R U . . .
C53 C 0.15594(11) 0.56934(9) 0.49851(7) 0.0231(3) Uani 1 1 d . . . . .
H53 H 0.149968 0.528055 0.462125 0.028 Uiso 1 1 calc R U . . .
C54 C 0.06040(12) 0.62527(10) 0.49979(7) 0.0266(3) Uani 1 1 d . . . . .
H54A H 0.051160 0.658302 0.459969 0.032 Uiso 1 1 calc R U . . .
H54B H 0.001250 0.586922 0.503851 0.032 Uiso 1 1 calc R U . . .
C55 C 0.06857(12) 0.68899(10) 0.55508(7) 0.0264(3) Uani 1 1 d . . . . .
H55 H 0.006312 0.725424 0.555465 0.032 Uiso 1 1 calc R U . . .
C56 C 0.16002(13) 0.74842(10) 0.54786(7) 0.0301(3) Uani 1 1 d . . . . .
H56A H 0.151875 0.781966 0.508206 0.036 Uiso 1 1 calc R U . . .
H56B H 0.165655 0.790471 0.583183 0.036 Uiso 1 1 calc R U . . .
C57 C 0.25465(12) 0.69255(10) 0.54730(7) 0.0262(3) Uani 1 1 d . . . . .
H57 H 0.314367 0.731377 0.543373 0.031 Uiso 1 1 calc R U . . .
C58 C 0.26624(11) 0.64088(10) 0.60923(7) 0.0250(3) Uani 1 1 d . . . . .
H58A H 0.271424 0.682244 0.644976 0.030 Uiso 1 1 calc R U . . .
H58B H 0.328943 0.606151 0.609673 0.030 Uiso 1 1 calc R U . . .
C59 C 0.08009(11) 0.63570(9) 0.61645(7) 0.0225(3) Uani 1 1 d . . . . .
H59A H 0.020582 0.597695 0.620274 0.027 Uiso 1 1 calc R U . . .
H59B H 0.083850 0.676020 0.652833 0.027 Uiso 1 1 calc R U . . .
C60 C 0.24728(12) 0.62908(10) 0.49142(7) 0.0262(3) Uani 1 1 d . . . . .
H60A H 0.309240 0.593506 0.490528 0.031 Uiso 1 1 calc R U . . .
H60B H 0.239654 0.662235 0.451566 0.031 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 C14 1.8606(14) . ?
P1 C21 1.8894(14) . ?
P1 C31 1.8862(14) . ?
P2 C15 1.8613(14) . ?
P2 C41 1.8884(14) . ?
P2 C51 1.8875(14) . ?
N1 C10 1.3432(19) . ?
N1 C13 1.3461(19) . ?
C1 C2 1.368(2) . ?
C1 C13 1.441(2) . ?
C1 C14 1.5097(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.358(2) . ?
C4 H4 0.9500 . ?
C4 C12 1.426(2) . ?
C5 H5 0.9500 . ?
C5 C11 1.390(2) . ?
C5 C12 1.396(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.356(2) . ?
C6 C11 1.426(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.429(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.360(2) . ?
C9 C10 1.440(2) . ?
C9 C15 1.5186(19) . ?
C10 C11 1.4409(19) . ?
C12 C13 1.4381(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C21 C22 1.5507(19) . ?
C21 C28 1.5461(19) . ?
C21 C29 1.5388(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5381(19) . ?
C23 H23 1.0000 . ?
C23 C24 1.532(2) . ?
C23 C30 1.530(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.530(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.532(2) . ?
C25 C29 1.5428(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.534(2) . ?
C27 H27 1.0000 . ?
C27 C28 1.5372(19) . ?
C27 C30 1.532(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5498(19) . ?
C31 C38 1.5431(19) . ?
C31 C39 1.5532(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.537(2) . ?
C33 H33 1.0000 . ?
C33 C34 1.536(2) . ?
C33 C40 1.536(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.535(2) . ?
C35 H35 1.0000 . ?
C35 C36 1.535(2) . ?
C35 C39 1.534(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.534(2) . ?
C37 H37 1.0000 . ?
C37 C38 1.538(2) . ?
C37 C40 1.534(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.5525(19) . ?
C41 C48 1.5429(19) . ?
C41 C49 1.5424(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.539(2) . ?
C43 H43 1.0000 . ?
C43 C44 1.533(2) . ?
C43 C50 1.530(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.535(2) . ?
C45 H45 1.0000 . ?
C45 C46 1.532(2) . ?
C45 C49 1.5402(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.535(2) . ?
C47 H47 1.0000 . ?
C47 C48 1.541(2) . ?
C47 C50 1.534(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.5433(19) . ?
C51 C58 1.5497(19) . ?
C51 C59 1.5430(19) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.5385(19) . ?
C53 H53 1.0000 . ?
C53 C54 1.535(2) . ?
C53 C60 1.536(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.528(2) . ?
C55 H55 1.0000 . ?
C55 C56 1.534(2) . ?
C55 C59 1.542(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.524(2) . ?
C57 H57 1.0000 . ?
C57 C58 1.539(2) . ?
C57 C60 1.536(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 P1 C21 99.04(6) . . ?
C14 P1 C31 101.36(6) . . ?
C31 P1 C21 110.83(6) . . ?
C15 P2 C41 102.06(6) . . ?
C15 P2 C51 99.70(6) . . ?
C51 P2 C41 111.05(6) . . ?
C10 N1 C13 119.35(12) . . ?
C2 C1 C13 118.53(13) . . ?
C2 C1 C14 123.69(13) . . ?
C13 C1 C14 117.63(12) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.65(14) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.00(14) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C12 120.04(13) . . ?
C12 C4 H4 120.0 . . ?
C11 C5 H5 119.4 . . ?
C11 C5 C12 121.15(13) . . ?
C12 C5 H5 119.4 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C11 120.03(13) . . ?
C11 C6 H6 120.0 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.76(14) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.05(14) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 118.49(13) . . ?
C8 C9 C15 124.68(13) . . ?
C10 C9 C15 116.79(12) . . ?
N1 C10 C9 117.95(12) . . ?
N1 C10 C11 122.44(13) . . ?
C9 C10 C11 119.59(13) . . ?
C5 C11 C6 123.65(13) . . ?
C5 C11 C10 117.30(13) . . ?
C6 C11 C10 119.05(13) . . ?
C4 C12 C13 119.08(14) . . ?
C5 C12 C4 123.62(13) . . ?
C5 C12 C13 117.30(13) . . ?
N1 C13 C1 118.03(12) . . ?
N1 C13 C12 122.36(13) . . ?
C12 C13 C1 119.61(13) . . ?
P1 C14 H14A 108.0 . . ?
P1 C14 H14B 108.0 . . ?
C1 C14 P1 117.30(10) . . ?
C1 C14 H14A 108.0 . . ?
C1 C14 H14B 108.0 . . ?
H14A C14 H14B 107.2 . . ?
P2 C15 H15A 108.1 . . ?
P2 C15 H15B 108.1 . . ?
C9 C15 P2 116.82(10) . . ?
C9 C15 H15A 108.1 . . ?
C9 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C22 C21 P1 104.50(9) . . ?
C28 C21 P1 117.84(9) . . ?
C28 C21 C22 107.75(11) . . ?
C29 C21 P1 109.92(9) . . ?
C29 C21 C22 107.34(11) . . ?
C29 C21 C28 108.95(11) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.39(11) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23 109.5 . . ?
C24 C23 C22 109.45(12) . . ?
C24 C23 H23 109.5 . . ?
C30 C23 C22 109.55(12) . . ?
C30 C23 H23 109.5 . . ?
C30 C23 C24 109.30(12) . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 C23 109.23(12) . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C24 C25 H25 109.4 . . ?
C24 C25 C26 109.31(12) . . ?
C24 C25 C29 110.33(12) . . ?
C26 C25 H25 109.4 . . ?
C26 C25 C29 108.90(12) . . ?
C29 C25 H25 109.4 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C25 C26 C27 109.48(12) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C26 C27 H27 109.3 . . ?
C26 C27 C28 109.44(12) . . ?
C28 C27 H27 109.3 . . ?
C30 C27 C26 109.58(12) . . ?
C30 C27 H27 109.3 . . ?
C30 C27 C28 110.01(12) . . ?
C21 C28 H28A 109.6 . . ?
C21 C28 H28B 109.6 . . ?
C27 C28 C21 110.37(11) . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C21 C29 C25 110.79(11) . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C23 C30 C27 109.18(12) . . ?
C23 C30 H30A 109.8 . . ?
C23 C30 H30B 109.8 . . ?
C27 C30 H30A 109.8 . . ?
C27 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 P1 108.82(10) . . ?
C32 C31 C39 107.35(11) . . ?
C38 C31 P1 117.85(10) . . ?
C38 C31 C32 108.47(11) . . ?
C38 C31 C39 108.26(11) . . ?
C39 C31 P1 105.63(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C31 110.76(12) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C32 C33 H33 109.5 . . ?
C34 C33 C32 109.54(12) . . ?
C34 C33 H33 109.5 . . ?
C40 C33 C32 109.74(12) . . ?
C40 C33 H33 109.5 . . ?
C40 C33 C34 109.17(13) . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 C33 109.28(12) . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C34 C35 H35 109.5 . . ?
C34 C35 C36 109.66(13) . . ?
C36 C35 H35 109.5 . . ?
C39 C35 C34 109.75(13) . . ?
C39 C35 H35 109.5 . . ?
C39 C35 C36 108.85(12) . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 C35 109.46(12) . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C36 C37 H37 109.4 . . ?
C36 C37 C38 110.04(12) . . ?
C36 C37 C40 109.45(13) . . ?
C38 C37 H37 109.4 . . ?
C40 C37 H37 109.4 . . ?
C40 C37 C38 109.11(13) . . ?
C31 C38 H38A 109.5 . . ?
C31 C38 H38B 109.5 . . ?
C37 C38 C31 110.62(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C31 C39 H39A 109.4 . . ?
C31 C39 H39B 109.4 . . ?
C35 C39 C31 111.25(12) . . ?
C35 C39 H39A 109.4 . . ?
C35 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C33 C40 H40A 109.8 . . ?
C33 C40 H40B 109.8 . . ?
C37 C40 C33 109.59(12) . . ?
C37 C40 H40A 109.8 . . ?
C37 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 P2 105.94(9) . . ?
C48 C41 P2 108.99(9) . . ?
C48 C41 C42 107.17(11) . . ?
C49 C41 P2 116.90(9) . . ?
C49 C41 C42 108.70(11) . . ?
C49 C41 C48 108.71(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 C41 110.74(11) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C42 C43 H43 109.4 . . ?
C44 C43 C42 109.37(12) . . ?
C44 C43 H43 109.4 . . ?
C50 C43 C42 109.43(12) . . ?
C50 C43 H43 109.4 . . ?
C50 C43 C44 109.90(12) . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
C43 C44 C45 109.32(12) . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
C44 C45 H45 109.5 . . ?
C44 C45 C49 109.76(12) . . ?
C46 C45 C44 109.71(12) . . ?
C46 C45 H45 109.5 . . ?
C46 C45 C49 108.77(12) . . ?
C49 C45 H45 109.5 . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C45 C46 C47 109.78(12) . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C46 C47 H47 109.5 . . ?
C46 C47 C48 109.75(12) . . ?
C48 C47 H47 109.5 . . ?
C50 C47 C46 109.16(12) . . ?
C50 C47 H47 109.5 . . ?
C50 C47 C48 109.39(12) . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
C47 C48 C41 110.61(11) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C41 C49 H49A 109.5 . . ?
C41 C49 H49B 109.5 . . ?
C45 C49 C41 110.74(11) . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C43 C50 C47 109.35(12) . . ?
C43 C50 H50A 109.8 . . ?
C43 C50 H50B 109.8 . . ?
C47 C50 H50A 109.8 . . ?
C47 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
C52 C51 P2 118.30(9) . . ?
C52 C51 C58 107.50(11) . . ?
C58 C51 P2 104.54(9) . . ?
C59 C51 P2 109.25(9) . . ?
C59 C51 C52 109.13(11) . . ?
C59 C51 C58 107.57(11) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 C51 110.53(11) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C52 C53 H53 109.4 . . ?
C54 C53 C52 109.79(12) . . ?
C54 C53 H53 109.4 . . ?
C54 C53 C60 109.44(12) . . ?
C60 C53 C52 109.46(12) . . ?
C60 C53 H53 109.4 . . ?
C53 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 C53 109.99(12) . . ?
C55 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C54 C55 H55 109.6 . . ?
C54 C55 C56 109.06(13) . . ?
C54 C55 C59 108.48(12) . . ?
C56 C55 H55 109.6 . . ?
C56 C55 C59 110.63(13) . . ?
C59 C55 H55 109.6 . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 C55 109.32(12) . . ?
C57 C56 H56A 109.8 . . ?
C57 C56 H56B 109.8 . . ?
C56 C57 H57 109.3 . . ?
C56 C57 C58 109.17(13) . . ?
C56 C57 C60 109.86(13) . . ?
C58 C57 H57 109.3 . . ?
C60 C57 H57 109.3 . . ?
C60 C57 C58 109.88(12) . . ?
C51 C58 H58A 109.4 . . ?
C51 C58 H58B 109.4 . . ?
C57 C58 C51 111.23(12) . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C51 C59 H59A 109.5 . . ?
C51 C59 H59B 109.5 . . ?
C55 C59 C51 110.64(12) . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C53 C60 H60A 110.0 . . ?
C53 C60 H60B 110.0 . . ?
C57 C60 C53 108.65(12) . . ?
C57 C60 H60A 110.0 . . ?
C57 C60 H60B 110.0 . . ?
H60A C60 H60B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C21 C22 C23 175.72(10) . . . . ?
P1 C21 C28 C27 176.13(10) . . . . ?
P1 C21 C29 C25 -171.39(10) . . . . ?
P1 C31 C32 C33 172.78(10) . . . . ?
P1 C31 C38 C37 -177.05(10) . . . . ?
P1 C31 C39 C35 -174.46(10) . . . . ?
P2 C41 C42 C43 175.76(10) . . . . ?
P2 C41 C48 C47 -173.87(9) . . . . ?
P2 C41 C49 C45 177.23(9) . . . . ?
P2 C51 C52 C53 -177.16(9) . . . . ?
P2 C51 C58 C57 -175.36(10) . . . . ?
P2 C51 C59 C55 170.59(10) . . . . ?
N1 C10 C11 C5 -2.8(2) . . . . ?
N1 C10 C11 C6 177.02(13) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C2 C1 C13 N1 -176.66(12) . . . . ?
C2 C1 C13 C12 3.76(19) . . . . ?
C2 C1 C14 P1 33.72(18) . . . . ?
C2 C3 C4 C12 1.3(2) . . . . ?
C3 C4 C12 C5 -179.09(14) . . . . ?
C3 C4 C12 C13 0.2(2) . . . . ?
C4 C12 C13 N1 177.69(12) . . . . ?
C4 C12 C13 C1 -2.7(2) . . . . ?
C5 C12 C13 N1 -3.0(2) . . . . ?
C5 C12 C13 C1 176.60(12) . . . . ?
C6 C7 C8 C9 -0.6(2) . . . . ?
C7 C6 C11 C5 179.64(14) . . . . ?
C7 C6 C11 C10 -0.1(2) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C7 C8 C9 C15 -178.26(13) . . . . ?
C8 C9 C10 N1 -176.62(13) . . . . ?
C8 C9 C10 C11 1.8(2) . . . . ?
C8 C9 C15 P2 -1.41(19) . . . . ?
C9 C10 C11 C5 178.90(12) . . . . ?
C9 C10 C11 C6 -1.3(2) . . . . ?
C10 N1 C13 C1 -177.43(12) . . . . ?
C10 N1 C13 C12 2.14(19) . . . . ?
C10 C9 C15 P2 -178.84(10) . . . . ?
C11 C5 C12 C4 -179.83(13) . . . . ?
C11 C5 C12 C13 0.9(2) . . . . ?
C11 C6 C7 C8 1.1(2) . . . . ?
C12 C5 C11 C6 -177.95(13) . . . . ?
C12 C5 C11 C10 1.8(2) . . . . ?
C13 N1 C10 C9 179.16(12) . . . . ?
C13 N1 C10 C11 0.8(2) . . . . ?
C13 C1 C2 C3 -2.3(2) . . . . ?
C13 C1 C14 P1 -150.77(10) . . . . ?
C14 P1 C21 C22 78.36(10) . . . . ?
C14 P1 C21 C28 -41.15(11) . . . . ?
C14 P1 C21 C29 -166.73(10) . . . . ?
C14 P1 C31 C32 -171.13(9) . . . . ?
C14 P1 C31 C38 64.91(11) . . . . ?
C14 P1 C31 C39 -56.14(10) . . . . ?
C14 C1 C2 C3 173.18(13) . . . . ?
C14 C1 C13 N1 7.59(18) . . . . ?
C14 C1 C13 C12 -171.99(12) . . . . ?
C15 P2 C41 C42 54.55(10) . . . . ?
C15 P2 C41 C48 169.58(9) . . . . ?
C15 P2 C41 C49 -66.71(11) . . . . ?
C15 P2 C51 C52 45.21(11) . . . . ?
C15 P2 C51 C58 -74.30(10) . . . . ?
C15 P2 C51 C59 170.81(10) . . . . ?
C15 C9 C10 N1 0.97(18) . . . . ?
C15 C9 C10 C11 179.40(12) . . . . ?
C21 P1 C14 C1 -154.01(11) . . . . ?
C21 P1 C31 C32 84.52(10) . . . . ?
C21 P1 C31 C38 -39.44(12) . . . . ?
C21 P1 C31 C39 -160.49(9) . . . . ?
C21 C22 C23 C24 -60.30(15) . . . . ?
C21 C22 C23 C30 59.52(15) . . . . ?
C22 C21 C28 C27 58.34(15) . . . . ?
C22 C21 C29 C25 -58.31(14) . . . . ?
C22 C23 C24 C25 58.97(15) . . . . ?
C22 C23 C30 C27 -59.30(15) . . . . ?
C23 C24 C25 C26 60.55(15) . . . . ?
C23 C24 C25 C29 -59.18(15) . . . . ?
C24 C23 C30 C27 60.62(15) . . . . ?
C24 C25 C26 C27 -59.91(15) . . . . ?
C24 C25 C29 C21 60.08(15) . . . . ?
C25 C26 C27 C28 -60.99(15) . . . . ?
C25 C26 C27 C30 59.71(15) . . . . ?
C26 C25 C29 C21 -59.91(15) . . . . ?
C26 C27 C28 C21 59.66(15) . . . . ?
C26 C27 C30 C23 -59.99(15) . . . . ?
C28 C21 C22 C23 -58.18(15) . . . . ?
C28 C21 C29 C25 58.10(15) . . . . ?
C28 C27 C30 C23 60.37(15) . . . . ?
C29 C21 C22 C23 59.02(15) . . . . ?
C29 C21 C28 C27 -57.81(15) . . . . ?
C29 C25 C26 C27 60.70(15) . . . . ?
C30 C23 C24 C25 -61.01(15) . . . . ?
C30 C27 C28 C21 -60.79(15) . . . . ?
C31 P1 C14 C1 92.46(11) . . . . ?
C31 P1 C21 C22 -175.74(9) . . . . ?
C31 P1 C21 C28 64.75(12) . . . . ?
C31 P1 C21 C29 -60.83(11) . . . . ?
C31 C32 C33 C34 -60.94(16) . . . . ?
C31 C32 C33 C40 58.90(16) . . . . ?
C32 C31 C38 C37 58.81(15) . . . . ?
C32 C31 C39 C35 -58.46(15) . . . . ?
C32 C33 C34 C35 59.94(16) . . . . ?
C32 C33 C40 C37 -59.71(17) . . . . ?
C33 C34 C35 C36 60.21(16) . . . . ?
C33 C34 C35 C39 -59.32(16) . . . . ?
C34 C33 C40 C37 60.36(16) . . . . ?
C34 C35 C36 C37 -59.91(16) . . . . ?
C34 C35 C39 C31 59.78(16) . . . . ?
C35 C36 C37 C38 -60.22(16) . . . . ?
C35 C36 C37 C40 59.69(16) . . . . ?
C36 C35 C39 C31 -60.24(16) . . . . ?
C36 C37 C38 C31 59.43(16) . . . . ?
C36 C37 C40 C33 -60.11(16) . . . . ?
C38 C31 C32 C33 -57.85(15) . . . . ?
C38 C31 C39 C35 58.45(15) . . . . ?
C38 C37 C40 C33 60.36(16) . . . . ?
C39 C31 C32 C33 58.91(15) . . . . ?
C39 C31 C38 C37 -57.37(15) . . . . ?
C39 C35 C36 C37 60.17(16) . . . . ?
C40 C33 C34 C35 -60.25(16) . . . . ?
C40 C37 C38 C31 -60.68(16) . . . . ?
C41 P2 C15 C9 -101.32(11) . . . . ?
C41 P2 C51 C52 -61.83(12) . . . . ?
C41 P2 C51 C58 178.67(9) . . . . ?
C41 P2 C51 C59 63.78(11) . . . . ?
C41 C42 C43 C44 59.89(15) . . . . ?
C41 C42 C43 C50 -60.54(15) . . . . ?
C42 C41 C48 C47 -59.65(14) . . . . ?
C42 C41 C49 C45 57.44(15) . . . . ?
C42 C43 C44 C45 -60.47(15) . . . . ?
C42 C43 C50 C47 59.73(15) . . . . ?
C43 C44 C45 C46 -59.14(15) . . . . ?
C43 C44 C45 C49 60.33(15) . . . . ?
C44 C43 C50 C47 -60.38(15) . . . . ?
C44 C45 C46 C47 59.65(15) . . . . ?
C44 C45 C49 C41 -59.47(15) . . . . ?
C45 C46 C47 C48 59.87(15) . . . . ?
C45 C46 C47 C50 -60.01(15) . . . . ?
C46 C45 C49 C41 60.56(15) . . . . ?
C46 C47 C48 C41 -58.73(15) . . . . ?
C46 C47 C50 C43 60.18(15) . . . . ?
C48 C41 C42 C43 59.50(15) . . . . ?
C48 C41 C49 C45 -58.91(14) . . . . ?
C48 C47 C50 C43 -59.93(15) . . . . ?
C49 C41 C42 C43 -57.83(15) . . . . ?
C49 C41 C48 C47 57.68(14) . . . . ?
C49 C45 C46 C47 -60.41(15) . . . . ?
C50 C43 C44 C45 59.68(15) . . . . ?
C50 C47 C48 C41 61.02(15) . . . . ?
C51 P2 C15 C9 144.52(11) . . . . ?
C51 P2 C41 C42 160.03(9) . . . . ?
C51 P2 C41 C48 -84.94(10) . . . . ?
C51 P2 C41 C49 38.77(12) . . . . ?
C51 C52 C53 C54 -58.21(15) . . . . ?
C51 C52 C53 C60 61.93(15) . . . . ?
C52 C51 C58 C57 58.11(15) . . . . ?
C52 C51 C59 C55 -58.67(15) . . . . ?
C52 C53 C54 C55 60.17(15) . . . . ?
C52 C53 C60 C57 -60.73(15) . . . . ?
C53 C54 C55 C56 59.77(15) . . . . ?
C53 C54 C55 C59 -60.79(16) . . . . ?
C54 C53 C60 C57 59.64(15) . . . . ?
C54 C55 C56 C57 -60.10(16) . . . . ?
C54 C55 C59 C51 60.52(16) . . . . ?
C55 C56 C57 C58 -59.49(16) . . . . ?
C55 C56 C57 C60 61.08(16) . . . . ?
C56 C55 C59 C51 -59.06(16) . . . . ?
C56 C57 C58 C51 61.09(16) . . . . ?
C56 C57 C60 C53 -60.66(15) . . . . ?
C58 C51 C52 C53 -59.20(14) . . . . ?
C58 C51 C59 C55 57.67(15) . . . . ?
C58 C57 C60 C53 59.47(16) . . . . ?
C59 C51 C52 C53 57.18(15) . . . . ?
C59 C51 C58 C57 -59.30(15) . . . . ?
C59 C55 C56 C57 59.13(16) . . . . ?
C60 C53 C54 C55 -59.99(15) . . . . ?
C60 C57 C58 C51 -59.46(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.190
_oxdiff_exptl_absorpt_empirical_full_min 0.826


####################################################################### 
# 
# 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_compound_L1
_database_code_depnum_ccdc_archive 'CCDC 2314789'
loop_
_audit_author_name
_audit_author_address
'Curtis Ho'
;University of Tasmania
Australia
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H55 N P2'
_chemical_formula_sum            'C39 H55 N P2'
_chemical_formula_weight         599.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H55 N1 P2'
_chemical_oxdiff_usercomment     'M645 NTL acb_AO-7-133'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5689(2)
_cell_length_b                   17.0435(3)
_cell_length_c                   16.8894(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.1160(10)
_cell_angle_gamma                90
_cell_volume                     3327.89(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13153
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.7310
_cell_measurement_theta_min      4.5260
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.637
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -2 -10 0.0698
-6 -4 -5 0.1188
-6 -1 6 0.1403
-1 11 3 0.0710
1 3 10 0.1018
2 -9 5 0.0979
1 -10 -5 0.0626
-2 11 -1 0.0685
7 4 -3 0.1483
1 10 3 0.0586
-2 -9 6 0.1070

_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.1352 -2.1779 -10.3971 -0.3324 0.2061 -0.9203
-5.6728 -4.2955 -5.4667 0.6154 -0.3742 -0.6937
-6.3594 -1.0972 6.0752 0.7886 -0.4834 0.3800
-1.4238 10.5242 2.7552 -0.4503 -0.7338 0.5087
0.8727 2.8694 10.4544 0.0275 0.0502 0.9984
2.2153 -9.1364 5.1436 0.5077 0.8314 0.2260
0.9334 -9.6013 -5.3271 0.3673 0.5969 -0.7134
-1.9058 10.6672 -0.7673 -0.5116 -0.8356 0.2002
6.8787 3.5145 -3.0567 -0.9021 0.4294 -0.0422
0.6023 10.4960 3.3182 -0.6111 -0.5248 0.5926
-1.6028 -9.2940 5.5431 0.8629 0.4691 0.1880

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24711
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         72.656
_diffrn_reflns_theta_min         3.686
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00  -1.00   1.00    1.00    --  -42.17 -19.00 -60.00  121
  2  ω    -55.00  30.00   1.00    1.00    --  -42.17  38.00 120.00   85
  3  ω     73.00 113.00   1.00    1.00    --   42.17  38.00-150.00   40
  4  ω     18.00  69.00   1.00    1.00    --   42.17 -99.00   0.00   51
  5  ω     12.00  70.00   1.00    1.00    --   42.17 -99.00-180.00   58
  6  ω     97.00 166.00   1.00    3.00    --  104.32 125.00  60.00   69
  7  ω     99.00 156.00   1.00    3.00    --  104.32 125.00 150.00   57
  8  ω     29.00 107.00   1.00    3.00    --  104.32-100.00  -8.00   78
  9  ω     81.00 174.00   1.00    3.00    --  104.32  45.00-120.00   93
 10  ω    123.00 160.00   1.00    3.00    --  104.32  77.00   0.00   37
 11  ω    104.00 175.00   1.00    3.00    --  104.32  77.00 120.00   71
 12  ω     56.00 106.00   1.00    3.00    --  104.32 -95.00  60.00   50
 13  ω     31.00 130.00   1.00    3.00    --  104.32 -45.00  30.00   99
 14  ω     39.00 112.00   1.00    3.00    --  104.32-125.00 -60.00   73
 15  ω    104.00 156.00   1.00    3.00    --  104.32  45.00  60.00   52
 16  ω    104.00 132.00   1.00    3.00    --  104.32  77.00 -90.00   28
 17  ω     57.00 106.00   1.00    3.00    --  104.32 -95.00 150.00   49
 18  ω    137.00 163.00   1.00    3.00    --  104.32  77.00-180.00   26
 19  ω    105.00 146.00   1.00    3.00    --  104.32  45.00-180.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0876832000
_diffrn_orient_matrix_UB_12      -0.0616904000
_diffrn_orient_matrix_UB_13      0.0268849000
_diffrn_orient_matrix_UB_21      0.0987157000
_diffrn_orient_matrix_UB_22      -0.0597617000
_diffrn_orient_matrix_UB_23      0.0129673000
_diffrn_orient_matrix_UB_31      0.0178175000
_diffrn_orient_matrix_UB_32      0.0281605000
_diffrn_orient_matrix_UB_33      0.0862798000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5785
_reflns_number_total             6530
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.039
_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)+(0.0643P)²+1.0318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C33(H33), C41(H41), C47(H47)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B), C49(H49A,
 H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.21346(3) 0.62993(2) 0.66609(2) 0.02081(10) Uani 1 1 d . . . . .
P2 P 0.78918(3) 0.76987(2) 0.72978(2) 0.02421(11) Uani 1 1 d . . . . .
N1 N 0.56149(10) 0.56908(7) 0.64073(6) 0.0202(2) Uani 1 1 d . . . . .
C1 C 0.37890(12) 0.50685(8) 0.65829(8) 0.0219(3) Uani 1 1 d . . . . .
C2 C 0.30739(13) 0.44460(9) 0.64152(8) 0.0260(3) Uani 1 1 d . . . . .
H2 H 0.231534 0.445044 0.661223 0.031 Uiso 1 1 calc R U . . .
C3 C 0.34221(14) 0.37930(9) 0.59578(9) 0.0287(3) Uani 1 1 d . . . . .
H3 H 0.289952 0.337160 0.585719 0.034 Uiso 1 1 calc R U . . .
C4 C 0.44994(14) 0.37689(8) 0.56638(9) 0.0270(3) Uani 1 1 d . . . . .
H4 H 0.473127 0.332867 0.536332 0.032 Uiso 1 1 calc R U . . .
C5 C 0.63908(13) 0.44196(8) 0.55153(8) 0.0251(3) Uani 1 1 d . . . . .
H5 H 0.665157 0.399210 0.520820 0.030 Uiso 1 1 calc R U . . .
C6 C 0.82673(13) 0.50944(9) 0.53893(9) 0.0287(3) Uani 1 1 d . . . . .
H6 H 0.855827 0.467899 0.507878 0.034 Uiso 1 1 calc R U . . .
C7 C 0.89415(13) 0.57231(10) 0.55646(9) 0.0307(3) Uani 1 1 d . . . . .
H7 H 0.971086 0.573950 0.538708 0.037 Uiso 1 1 calc R U . . .
C8 C 0.85123(13) 0.63618(9) 0.60124(9) 0.0287(3) Uani 1 1 d . . . . .
H8 H 0.900636 0.679506 0.612896 0.034 Uiso 1 1 calc R U . . .
C9 C 0.74110(12) 0.63696(8) 0.62794(8) 0.0237(3) Uani 1 1 d . . . . .
C10 C 0.66840(12) 0.56938(8) 0.61243(8) 0.0215(3) Uani 1 1 d . . . . .
C11 C 0.71211(12) 0.50525(8) 0.56687(8) 0.0234(3) Uani 1 1 d . . . . .
C12 C 0.52821(13) 0.44045(8) 0.58063(8) 0.0230(3) Uani 1 1 d . . . . .
C13 C 0.49254(12) 0.50682(8) 0.62651(8) 0.0206(3) Uani 1 1 d . . . . .
C14 C 0.34032(12) 0.57409(8) 0.70940(8) 0.0223(3) Uani 1 1 d . . . . .
H14A H 0.405936 0.610765 0.718034 0.027 Uiso 1 1 calc R U . . .
H14B H 0.319867 0.553146 0.761733 0.027 Uiso 1 1 calc R U . . .
C15 C 0.68891(12) 0.70521(9) 0.67115(9) 0.0268(3) Uani 1 1 d . . . . .
H15A H 0.631288 0.684014 0.707408 0.032 Uiso 1 1 calc R U . . .
H15B H 0.646407 0.738174 0.631559 0.032 Uiso 1 1 calc R U . . .
C21 C 0.11231(12) 0.62998(8) 0.74916(8) 0.0219(3) Uani 1 1 d . . . . .
H21 H 0.047102 0.665498 0.732377 0.026 Uiso 1 1 calc R U . . .
C22 C 0.05891(13) 0.54828(8) 0.75821(9) 0.0263(3) Uani 1 1 d . . . . .
H22A H 0.028064 0.529759 0.706044 0.032 Uiso 1 1 calc R U . . .
H22B H 0.119323 0.510925 0.777210 0.032 Uiso 1 1 calc R U . . .
C23 C -0.03864(14) 0.55043(9) 0.81692(10) 0.0332(4) Uani 1 1 d . . . . .
H23A H -0.102609 0.583397 0.795017 0.040 Uiso 1 1 calc R U . . .
H23B H -0.068918 0.496674 0.824146 0.040 Uiso 1 1 calc R U . . .
C24 C 0.00288(15) 0.58319(9) 0.89712(10) 0.0342(4) Uani 1 1 d . . . . .
H24A H 0.058681 0.546113 0.922549 0.041 Uiso 1 1 calc R U . . .
H24B H -0.063836 0.588191 0.931829 0.041 Uiso 1 1 calc R U . . .
C25 C 0.06052(14) 0.66325(9) 0.88878(9) 0.0298(3) Uani 1 1 d . . . . .
H25A H 0.092555 0.680306 0.941151 0.036 Uiso 1 1 calc R U . . .
H25B H 0.001774 0.702194 0.870738 0.036 Uiso 1 1 calc R U . . .
C26 C 0.15793(13) 0.66080(9) 0.82961(8) 0.0254(3) Uani 1 1 d . . . . .
H26A H 0.190013 0.714166 0.823105 0.031 Uiso 1 1 calc R U . . .
H26B H 0.220916 0.626307 0.850325 0.031 Uiso 1 1 calc R U . . .
C28 C 0.17231(13) 0.79184(8) 0.66033(9) 0.0269(3) Uani 1 1 d . . . . .
H28A H 0.122291 0.778337 0.613481 0.032 Uiso 1 1 calc R U . . .
H28B H 0.124555 0.789068 0.707696 0.032 Uiso 1 1 calc R U . . .
C29 C 0.21772(15) 0.87561(9) 0.65125(10) 0.0337(4) Uani 1 1 d . . . . .
H29A H 0.151571 0.911873 0.642781 0.040 Uiso 1 1 calc R U . . .
H29B H 0.260124 0.891412 0.700683 0.040 Uiso 1 1 calc R U . . .
C30 C 0.29804(15) 0.88245(9) 0.58180(10) 0.0328(3) Uani 1 1 d . . . . .
H30A H 0.254281 0.870885 0.531673 0.039 Uiso 1 1 calc R U . . .
H30B H 0.328016 0.936729 0.578774 0.039 Uiso 1 1 calc R U . . .
C31 C 0.39848(14) 0.82550(10) 0.59204(10) 0.0336(4) Uani 1 1 d . . . . .
H31A H 0.446204 0.840185 0.639605 0.040 Uiso 1 1 calc R U . . .
H31B H 0.447769 0.828946 0.545480 0.040 Uiso 1 1 calc R U . . .
C32 C 0.35538(13) 0.74102(9) 0.60088(9) 0.0276(3) Uani 1 1 d . . . . .
H32A H 0.422612 0.706009 0.610936 0.033 Uiso 1 1 calc R U . . .
H32B H 0.316203 0.724331 0.550564 0.033 Uiso 1 1 calc R U . . .
C33 C 0.27103(12) 0.73181(8) 0.66868(8) 0.0230(3) Uani 1 1 d . . . . .
H33 H 0.314044 0.740525 0.720378 0.028 Uiso 1 1 calc R U . . .
C41 C 0.69091(12) 0.79628(9) 0.81168(8) 0.0249(3) Uani 1 1 d . . . . .
H41 H 0.729067 0.839928 0.842365 0.030 Uiso 1 1 calc R U . . .
C42 C 0.68239(14) 0.72616(10) 0.86841(9) 0.0311(3) Uani 1 1 d . . . . .
H42A H 0.654666 0.679668 0.838133 0.037 Uiso 1 1 calc R U . . .
H42B H 0.760390 0.713970 0.891224 0.037 Uiso 1 1 calc R U . . .
C43 C 0.60057(15) 0.74193(11) 0.93581(10) 0.0358(4) Uani 1 1 d . . . . .
H43A H 0.593727 0.693888 0.968248 0.043 Uiso 1 1 calc R U . . .
H43B H 0.633428 0.783900 0.970350 0.043 Uiso 1 1 calc R U . . .
C44 C 0.48089(14) 0.76656(10) 0.90436(10) 0.0323(3) Uani 1 1 d . . . . .
H44A H 0.445481 0.723386 0.872639 0.039 Uiso 1 1 calc R U . . .
H44B H 0.430660 0.777497 0.949267 0.039 Uiso 1 1 calc R U . . .
C45 C 0.49000(14) 0.83954(9) 0.85320(9) 0.0303(3) Uani 1 1 d . . . . .
H45A H 0.519952 0.883674 0.886072 0.036 Uiso 1 1 calc R U . . .
H45B H 0.412197 0.854126 0.831669 0.036 Uiso 1 1 calc R U . . .
C46 C 0.57068(13) 0.82537(9) 0.78466(9) 0.0266(3) Uani 1 1 d . . . . .
H46A H 0.534752 0.786214 0.748118 0.032 Uiso 1 1 calc R U . . .
H46B H 0.579025 0.874924 0.754823 0.032 Uiso 1 1 calc R U . . .
C47 C 0.78618(13) 0.86087(9) 0.66829(9) 0.0257(3) Uani 1 1 d . . . . .
H47 H 0.703983 0.878285 0.660668 0.031 Uiso 1 1 calc R U . . .
C48 C 0.85451(14) 0.92624(9) 0.71121(9) 0.0301(3) Uani 1 1 d . . . . .
H48A H 0.818023 0.937914 0.761992 0.036 Uiso 1 1 calc R U . . .
H48B H 0.934237 0.907660 0.723508 0.036 Uiso 1 1 calc R U . . .
C49 C 0.85971(15) 1.00143(10) 0.66226(10) 0.0342(4) Uani 1 1 d . . . . .
H49A H 0.781436 1.024815 0.657393 0.041 Uiso 1 1 calc R U . . .
H49B H 0.911174 1.039616 0.690208 0.041 Uiso 1 1 calc R U . . .
C50 C 0.90393(15) 0.98664(11) 0.57990(10) 0.0382(4) Uani 1 1 d . . . . .
H50A H 0.897758 1.035574 0.548441 0.046 Uiso 1 1 calc R U . . .
H50B H 0.986575 0.971594 0.584278 0.046 Uiso 1 1 calc R U . . .
C51 C 0.83571(16) 0.92207(11) 0.53746(10) 0.0397(4) Uani 1 1 d . . . . .
H51A H 0.870031 0.911425 0.485709 0.048 Uiso 1 1 calc R U . . .
H51B H 0.755036 0.939797 0.527264 0.048 Uiso 1 1 calc R U . . .
C52 C 0.83561(14) 0.84634(10) 0.58654(9) 0.0324(3) Uani 1 1 d . . . . .
H52A H 0.788569 0.806024 0.558070 0.039 Uiso 1 1 calc R U . . .
H52B H 0.915665 0.826224 0.593147 0.039 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 C14 1.8750(14) . ?
P1 C21 1.8598(14) . ?
P1 C33 1.8596(14) . ?
P2 C15 1.8590(15) . ?
P2 C41 1.8773(15) . ?
P2 C47 1.8661(15) . ?
N1 C10 1.3423(18) . ?
N1 C13 1.3437(18) . ?
C1 C2 1.368(2) . ?
C1 C13 1.4383(19) . ?
C1 C14 1.5120(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(2) . ?
C4 H4 0.9500 . ?
C4 C12 1.427(2) . ?
C5 H5 0.9500 . ?
C5 C11 1.389(2) . ?
C5 C12 1.391(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.352(2) . ?
C6 C11 1.426(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.425(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(2) . ?
C9 C10 1.444(2) . ?
C9 C15 1.5109(19) . ?
C10 C11 1.4392(19) . ?
C12 C13 1.4401(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C21 H21 1.0000 . ?
C21 C22 1.5334(19) . ?
C21 C26 1.532(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.530(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.526(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.527(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5341(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.531(2) . ?
C28 C33 1.536(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.527(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.519(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.533(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5397(19) . ?
C33 H33 1.0000 . ?
C41 H41 1.0000 . ?
C41 C42 1.537(2) . ?
C41 C46 1.530(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.531(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.524(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.520(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.533(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47 1.0000 . ?
C47 C48 1.533(2) . ?
C47 C52 1.534(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.527(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.521(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.519(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.534(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 P1 C14 102.19(6) . . ?
C33 P1 C14 100.97(7) . . ?
C33 P1 C21 102.51(6) . . ?
C15 P2 C41 98.72(7) . . ?
C15 P2 C47 101.41(7) . . ?
C47 P2 C41 102.21(7) . . ?
C10 N1 C13 119.21(12) . . ?
C2 C1 C13 118.46(13) . . ?
C2 C1 C14 121.12(13) . . ?
C13 C1 C14 120.42(12) . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.56(14) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.28(14) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C12 120.02(13) . . ?
C12 C4 H4 120.0 . . ?
C11 C5 H5 119.6 . . ?
C11 C5 C12 120.74(13) . . ?
C12 C5 H5 119.6 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C11 120.22(13) . . ?
C11 C6 H6 119.9 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.81(13) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.99(14) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 118.42(13) . . ?
C8 C9 C15 124.11(13) . . ?
C10 C9 C15 117.46(12) . . ?
N1 C10 C9 118.46(12) . . ?
N1 C10 C11 122.28(13) . . ?
C11 C10 C9 119.26(12) . . ?
C5 C11 C6 122.96(13) . . ?
C5 C11 C10 117.80(13) . . ?
C6 C11 C10 119.24(13) . . ?
C4 C12 C13 119.64(13) . . ?
C5 C12 C4 122.85(13) . . ?
C5 C12 C13 117.51(13) . . ?
N1 C13 C1 118.55(12) . . ?
N1 C13 C12 122.44(13) . . ?
C1 C13 C12 119.01(13) . . ?
P1 C14 H14A 108.8 . . ?
P1 C14 H14B 108.8 . . ?
C1 C14 P1 113.91(10) . . ?
C1 C14 H14A 108.8 . . ?
C1 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
P2 C15 H15A 107.9 . . ?
P2 C15 H15B 107.9 . . ?
C9 C15 P2 117.45(10) . . ?
C9 C15 H15A 107.9 . . ?
C9 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
P1 C21 H21 106.0 . . ?
C22 C21 P1 109.99(9) . . ?
C22 C21 H21 106.0 . . ?
C26 C21 P1 117.61(10) . . ?
C26 C21 H21 106.0 . . ?
C26 C21 C22 110.47(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.63(11) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.62(13) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C25 111.66(13) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C24 C25 C26 111.69(12) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C21 C26 C25 110.47(12) . . ?
C21 C26 H26A 109.6 . . ?
C21 C26 H26B 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C29 C28 C33 111.94(13) . . ?
C33 C28 H28A 109.2 . . ?
C33 C28 H28B 109.2 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.64(13) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 C29 110.38(13) . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C30 C31 C32 111.17(13) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C31 C32 C33 112.68(13) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
P1 C33 H33 109.0 . . ?
C28 C33 P1 110.82(10) . . ?
C28 C33 C32 110.69(12) . . ?
C28 C33 H33 109.0 . . ?
C32 C33 P1 108.30(10) . . ?
C32 C33 H33 109.0 . . ?
P2 C41 H41 107.0 . . ?
C42 C41 P2 109.11(10) . . ?
C42 C41 H41 107.0 . . ?
C46 C41 P2 115.24(10) . . ?
C46 C41 H41 107.0 . . ?
C46 C41 C42 111.06(12) . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 C41 112.49(13) . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 C42 111.60(14) . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 C43 110.02(14) . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 C46 110.94(12) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C41 C46 C45 113.45(12) . . ?
C41 C46 H46A 108.9 . . ?
C41 C46 H46B 108.9 . . ?
C45 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
P2 C47 H47 108.4 . . ?
C48 C47 P2 110.01(10) . . ?
C48 C47 H47 108.4 . . ?
C48 C47 C52 109.89(12) . . ?
C52 C47 P2 111.52(11) . . ?
C52 C47 H47 108.4 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 C47 112.57(13) . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 C48 112.17(14) . . ?
C50 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
C49 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 C49 111.43(14) . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C50 C51 C52 111.43(14) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C47 C52 C51 111.00(13) . . ?
C47 C52 H52A 109.4 . . ?
C47 C52 H52B 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C21 C22 C23 -170.80(11) . . . . ?
P1 C21 C26 C25 175.08(10) . . . . ?
P2 C41 C42 C43 -178.22(11) . . . . ?
P2 C41 C46 C45 175.07(10) . . . . ?
P2 C47 C48 C49 177.54(11) . . . . ?
P2 C47 C52 C51 -178.45(11) . . . . ?
N1 C10 C11 C5 0.8(2) . . . . ?
N1 C10 C11 C6 -179.77(13) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C2 C1 C13 N1 177.85(12) . . . . ?
C2 C1 C13 C12 -2.02(19) . . . . ?
C2 C1 C14 P1 -63.02(16) . . . . ?
C2 C3 C4 C12 -0.7(2) . . . . ?
C3 C4 C12 C5 -179.31(14) . . . . ?
C3 C4 C12 C13 0.3(2) . . . . ?
C4 C12 C13 N1 -178.75(13) . . . . ?
C4 C12 C13 C1 1.11(19) . . . . ?
C5 C12 C13 N1 0.8(2) . . . . ?
C5 C12 C13 C1 -179.31(12) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C7 C6 C11 C5 -179.36(14) . . . . ?
C7 C6 C11 C10 1.3(2) . . . . ?
C7 C8 C9 C10 2.4(2) . . . . ?
C7 C8 C9 C15 -176.02(14) . . . . ?
C8 C9 C10 N1 177.97(13) . . . . ?
C8 C9 C10 C11 -2.6(2) . . . . ?
C8 C9 C15 P2 -28.2(2) . . . . ?
C9 C10 C11 C5 -178.58(13) . . . . ?
C9 C10 C11 C6 0.8(2) . . . . ?
C10 N1 C13 C1 179.04(12) . . . . ?
C10 N1 C13 C12 -1.09(19) . . . . ?
C10 C9 C15 P2 153.45(11) . . . . ?
C11 C5 C12 C4 179.88(13) . . . . ?
C11 C5 C12 C13 0.3(2) . . . . ?
C11 C6 C7 C8 -1.6(2) . . . . ?
C12 C5 C11 C6 179.55(13) . . . . ?
C12 C5 C11 C10 -1.1(2) . . . . ?
C13 N1 C10 C9 179.68(12) . . . . ?
C13 N1 C10 C11 0.2(2) . . . . ?
C13 C1 C2 C3 1.6(2) . . . . ?
C13 C1 C14 P1 117.38(12) . . . . ?
C14 P1 C21 C22 -73.58(11) . . . . ?
C14 P1 C21 C26 54.02(12) . . . . ?
C14 P1 C33 C28 -162.46(10) . . . . ?
C14 P1 C33 C32 75.95(11) . . . . ?
C14 C1 C2 C3 -177.96(13) . . . . ?
C14 C1 C13 N1 -2.54(19) . . . . ?
C14 C1 C13 C12 177.59(12) . . . . ?
C15 P2 C41 C42 75.65(11) . . . . ?
C15 P2 C41 C46 -50.07(12) . . . . ?
C15 P2 C47 C48 173.94(10) . . . . ?
C15 P2 C47 C52 -63.86(12) . . . . ?
C15 C9 C10 N1 -3.54(19) . . . . ?
C15 C9 C10 C11 175.92(13) . . . . ?
C21 P1 C14 C1 128.21(10) . . . . ?
C21 P1 C33 C28 -57.19(11) . . . . ?
C21 P1 C33 C32 -178.78(10) . . . . ?
C21 C22 C23 C24 -55.85(17) . . . . ?
C22 C21 C26 C25 -57.55(15) . . . . ?
C22 C23 C24 C25 53.87(18) . . . . ?
C23 C24 C25 C26 -53.82(18) . . . . ?
C24 C25 C26 C21 55.68(17) . . . . ?
C26 C21 C22 C23 57.74(16) . . . . ?
C28 C29 C30 C31 -57.21(18) . . . . ?
C29 C28 C33 P1 -172.46(10) . . . . ?
C29 C28 C33 C32 -52.28(16) . . . . ?
C29 C30 C31 C32 56.58(17) . . . . ?
C30 C31 C32 C33 -55.08(17) . . . . ?
C31 C32 C33 P1 174.00(10) . . . . ?
C31 C32 C33 C28 52.33(16) . . . . ?
C33 P1 C14 C1 -126.27(10) . . . . ?
C33 P1 C21 C22 -177.90(10) . . . . ?
C33 P1 C21 C26 -50.30(12) . . . . ?
C33 C28 C29 C30 55.54(18) . . . . ?
C41 P2 C15 C9 -146.83(12) . . . . ?
C41 P2 C47 C48 72.29(11) . . . . ?
C41 P2 C47 C52 -165.51(11) . . . . ?
C41 C42 C43 C44 54.90(19) . . . . ?
C42 C41 C46 C45 50.36(17) . . . . ?
C42 C43 C44 C45 -58.01(19) . . . . ?
C43 C44 C45 C46 57.35(18) . . . . ?
C44 C45 C46 C41 -54.68(18) . . . . ?
C46 C41 C42 C43 -50.13(18) . . . . ?
C47 P2 C15 C9 108.74(12) . . . . ?
C47 P2 C41 C42 179.41(10) . . . . ?
C47 P2 C41 C46 53.70(12) . . . . ?
C47 C48 C49 C50 -53.15(19) . . . . ?
C48 C47 C52 C51 -56.18(17) . . . . ?
C48 C49 C50 C51 52.9(2) . . . . ?
C49 C50 C51 C52 -55.1(2) . . . . ?
C50 C51 C52 C47 57.39(19) . . . . ?
C52 C47 C48 C49 54.38(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.208
_oxdiff_exptl_absorpt_empirical_full_min 0.882


####################################################################### 
# 
# 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_compound_L2
_database_code_depnum_ccdc_archive 'CCDC 2314790'
loop_
_audit_author_name
_audit_author_address
'Curtis Ho'
;University of Tasmania
Australia
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-01-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H71 N P2'
_chemical_formula_sum            'C55 H71 N P2'
_chemical_formula_weight         808.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H71 N1 P2'
_chemical_oxdiff_usercomment     'M642 NTL acb_AO-7-80-2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3304(2)
_cell_length_b                   15.2927(2)
_cell_length_c                   21.3111(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.8840(10)
_cell_angle_gamma                90
_cell_volume                     4338.93(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15370
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.5240
_cell_measurement_theta_min      3.9680
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 1 0.0402
0 -2 -1 0.0382
0 1 -1 0.0435
0 -1 1 0.0405
7 6 0 0.1021
-8 -4 2 0.0883

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 2.0009 0.9994 0.1671 -0.0375 -0.1288
-0.0003 -2.0009 -0.9994 -0.1671 0.0375 0.1288
-0.0002 0.9989 -0.9999 0.0509 0.0843 -0.0753
0.0002 -0.9989 0.9999 -0.0509 -0.0843 0.0753
7.0022 5.8280 -0.1645 -0.0730 -0.1598 -0.9844
-7.6680 -4.4968 2.0070 0.2566 0.0789 0.9633

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32905
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         72.646
_diffrn_reflns_theta_min         3.559
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  32.00   1.00    1.50    --  -42.04  38.00 -30.00   86
  2  ω    -65.00  30.00   1.00    1.50    --  -42.04  38.00  90.00   95
  3  ω   -108.00 -27.00   1.00    1.50    --  -42.04 -38.00 150.00   81
  4  ω     67.00 130.00   1.00    1.50    --   42.04 178.00-120.00   63
  5  ω     88.00 130.00   1.00    1.50    --   42.04 178.00  30.00   42
  6  ω    107.00 164.00   1.00    6.00    --  104.32 125.00  90.00   57
  7  ω     92.00 170.00   1.00    6.00    --  104.32  30.00-120.00   78
  8  ω    111.00 176.00   1.00    6.00    --  104.32  61.00 150.00   65
  9  ω     80.00 107.00   1.00    6.00    --  104.32  45.00-150.00   27
 10  ω     89.00 116.00   1.00    6.00    --  104.32 -45.00  60.00   27
 11  ω     80.00 106.00   1.00    6.00    --  104.32  61.00-180.00   26
 12  ω    133.00 159.00   1.00    6.00    --  104.32  61.00-180.00   26
 13  ω     48.00 109.00   1.00    6.00    --  104.32-125.00  30.00   61
 14  ω     44.00 122.00   1.00    6.00    --  104.32 -45.00-180.00   78
 15  ω     33.00 122.00   1.00    6.00    --  104.32 -77.00  30.00   89
 16  ω    137.00 174.00   1.00    6.00    --  104.32  61.00-150.00   37
 17  ω     79.00 110.00   1.00    6.00    --  104.32  61.00-150.00   31
 18  ω     31.00  73.00   1.00    6.00    --  104.32 -45.00  60.00   42
 19  ω     84.00 110.00   1.00    6.00    --  104.32  45.00-180.00   26
 20  ω    103.00 177.00   1.00    6.00    --  104.32  77.00 -30.00   74
 21  ω     98.00 157.00   1.00    6.00    --  104.32 -15.00 150.00   59
 22  ω    105.00 132.00   1.00    6.00    --  104.32  77.00   0.00   27
 23  ω     77.00 104.00   1.00    6.00    --  104.32  61.00 150.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0704070000
_diffrn_orient_matrix_UB_12      0.0726731000
_diffrn_orient_matrix_UB_13      0.0216914000
_diffrn_orient_matrix_UB_21      -0.0374044000
_diffrn_orient_matrix_UB_22      0.0155877000
_diffrn_orient_matrix_UB_23      -0.0686799000
_diffrn_orient_matrix_UB_31      -0.0838082000
_diffrn_orient_matrix_UB_32      -0.0680162000
_diffrn_orient_matrix_UB_33      0.0073715000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7448
_reflns_number_total             8526
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.039
_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)+(0.0640P)²+1.4302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C25(H25), C27(H27), C33(H33), C35(H35), C37(H37), C43(H43),
 C45(H45), C47(H47), C53(H53), C55(H55), C57(H57)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,
 H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,H32B),
 C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
  C42(H42A,H42B), C44(H44A,H44B), C46(H46A,H46B), C48(H48A,H48B), C49(H49A,
 H49B), C50(H50A,H50B), C52(H52A,H52B), C54(H54A,H54B), C56(H56A,H56B),
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.41253(2) 0.21016(2) 0.47491(2) 0.01814(10) Uani 1 1 d . . . . .
P2 P 0.19882(3) 0.52967(2) 0.69779(2) 0.01897(10) Uani 1 1 d . . . . .
N1 N 0.46213(9) 0.34264(7) 0.66257(6) 0.0196(2) Uani 1 1 d . . . . .
C1 C 0.53579(10) 0.25202(9) 0.58594(7) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.60875(11) 0.19319(10) 0.57199(7) 0.0239(3) Uani 1 1 d . . . . .
H2 H 0.607084 0.167275 0.531440 0.029 Uiso 1 1 calc R U . . .
C3 C 0.68724(11) 0.16980(10) 0.61683(8) 0.0270(3) Uani 1 1 d . . . . .
H3 H 0.736572 0.128552 0.605672 0.032 Uiso 1 1 calc R U . . .
C4 C 0.69251(11) 0.20560(10) 0.67522(8) 0.0258(3) Uani 1 1 d . . . . .
H4 H 0.746041 0.190264 0.704250 0.031 Uiso 1 1 calc R U . . .
C5 C 0.61840(11) 0.30681(10) 0.75169(7) 0.0235(3) Uani 1 1 d . . . . .
H5 H 0.671096 0.294276 0.782030 0.028 Uiso 1 1 calc R U . . .
C6 C 0.54172(11) 0.41076(10) 0.82490(7) 0.0251(3) Uani 1 1 d . . . . .
H6 H 0.593780 0.401552 0.856301 0.030 Uiso 1 1 calc R U . . .
C7 C 0.46593(12) 0.46714(10) 0.83560(7) 0.0258(3) Uani 1 1 d . . . . .
H7 H 0.465932 0.498001 0.874285 0.031 Uiso 1 1 calc R U . . .
C8 C 0.38605(11) 0.48068(10) 0.78932(7) 0.0238(3) Uani 1 1 d . . . . .
H8 H 0.333603 0.520148 0.798230 0.029 Uiso 1 1 calc R U . . .
C9 C 0.38280(10) 0.43883(9) 0.73296(7) 0.0205(3) Uani 1 1 d . . . . .
C10 C 0.46346(10) 0.38010(9) 0.71962(7) 0.0201(3) Uani 1 1 d . . . . .
C11 C 0.54330(11) 0.36527(9) 0.76652(7) 0.0220(3) Uani 1 1 d . . . . .
C12 C 0.61772(10) 0.26622(9) 0.69299(7) 0.0223(3) Uani 1 1 d . . . . .
C13 C 0.53714(10) 0.28830(9) 0.64840(7) 0.0195(3) Uani 1 1 d . . . . .
C14 C 0.45783(10) 0.28626(9) 0.53829(7) 0.0204(3) Uani 1 1 d . . . . .
H14A H 0.485900 0.338635 0.518241 0.024 Uiso 1 1 calc R U . . .
H14B H 0.398962 0.305666 0.561169 0.024 Uiso 1 1 calc R U . . .
C15 C 0.30177(10) 0.45211(10) 0.68117(7) 0.0211(3) Uani 1 1 d . . . . .
H15A H 0.271273 0.394504 0.670927 0.025 Uiso 1 1 calc R U . . .
H15B H 0.334447 0.472829 0.643210 0.025 Uiso 1 1 calc R U . . .
C21 C 0.37352(10) 0.29315(9) 0.41270(6) 0.0182(3) Uani 1 1 d . . . . .
C22 C 0.47341(10) 0.32214(10) 0.38474(7) 0.0223(3) Uani 1 1 d . . . . .
H22A H 0.516340 0.351132 0.417810 0.027 Uiso 1 1 calc R U . . .
H22B H 0.509666 0.269972 0.370278 0.027 Uiso 1 1 calc R U . . .
C23 C 0.45456(11) 0.38543(10) 0.32930(7) 0.0244(3) Uani 1 1 d . . . . .
H23 H 0.520235 0.403195 0.312493 0.029 Uiso 1 1 calc R U . . .
C24 C 0.39013(11) 0.33999(10) 0.27742(7) 0.0251(3) Uani 1 1 d . . . . .
H24A H 0.377216 0.380596 0.241747 0.030 Uiso 1 1 calc R U . . .
H24B H 0.426114 0.288287 0.261943 0.030 Uiso 1 1 calc R U . . .
C25 C 0.29054(11) 0.31158(10) 0.30377(7) 0.0234(3) Uani 1 1 d . . . . .
H25 H 0.248477 0.281541 0.270092 0.028 Uiso 1 1 calc R U . . .
C26 C 0.23473(11) 0.39230(10) 0.32640(7) 0.0250(3) Uani 1 1 d . . . . .
H26A H 0.169915 0.374465 0.343188 0.030 Uiso 1 1 calc R U . . .
H26B H 0.220564 0.432701 0.290754 0.030 Uiso 1 1 calc R U . . .
C27 C 0.29938(11) 0.43869(9) 0.37783(7) 0.0241(3) Uani 1 1 d . . . . .
H27 H 0.263042 0.491692 0.392174 0.029 Uiso 1 1 calc R U . . .
C28 C 0.31856(11) 0.37637(9) 0.43375(7) 0.0219(3) Uani 1 1 d . . . . .
H28A H 0.253785 0.359917 0.451232 0.026 Uiso 1 1 calc R U . . .
H28B H 0.359855 0.406328 0.467144 0.026 Uiso 1 1 calc R U . . .
C29 C 0.30969(11) 0.24863(9) 0.35966(7) 0.0215(3) Uani 1 1 d . . . . .
H29A H 0.244681 0.230023 0.375788 0.026 Uiso 1 1 calc R U . . .
H29B H 0.344955 0.195846 0.345349 0.026 Uiso 1 1 calc R U . . .
C30 C 0.39936(12) 0.46656(10) 0.35155(7) 0.0263(3) Uani 1 1 d . . . . .
H30A H 0.386852 0.507402 0.315970 0.032 Uiso 1 1 calc R U . . .
H30B H 0.441087 0.497002 0.384503 0.032 Uiso 1 1 calc R U . . .
C31 C 0.29910(10) 0.16045(9) 0.51058(6) 0.0201(3) Uani 1 1 d . . . . .
C32 C 0.26032(11) 0.08374(9) 0.46848(7) 0.0240(3) Uani 1 1 d . . . . .
H32A H 0.234485 0.106804 0.427372 0.029 Uiso 1 1 calc R U . . .
H32B H 0.316479 0.043358 0.460903 0.029 Uiso 1 1 calc R U . . .
C33 C 0.17634(12) 0.03369(10) 0.49983(8) 0.0270(3) Uani 1 1 d . . . . .
H33 H 0.151630 -0.014805 0.471618 0.032 Uiso 1 1 calc R U . . .
C34 C 0.21726(12) -0.00461(10) 0.56266(8) 0.0292(3) Uani 1 1 d . . . . .
H34A H 0.163530 -0.037344 0.582875 0.035 Uiso 1 1 calc R U . . .
H34B H 0.272925 -0.045599 0.555287 0.035 Uiso 1 1 calc R U . . .
C35 C 0.25515(11) 0.07001(10) 0.60577(7) 0.0261(3) Uani 1 1 d . . . . .
H35 H 0.282328 0.045305 0.646620 0.031 Uiso 1 1 calc R U . . .
C36 C 0.16831(12) 0.13276(10) 0.61779(7) 0.0277(3) Uani 1 1 d . . . . .
H36A H 0.114447 0.101026 0.638624 0.033 Uiso 1 1 calc R U . . .
H36B H 0.192478 0.180683 0.645890 0.033 Uiso 1 1 calc R U . . .
C37 C 0.12686(11) 0.17073(10) 0.55513(8) 0.0262(3) Uani 1 1 d . . . . .
H37 H 0.069935 0.211226 0.562963 0.031 Uiso 1 1 calc R U . . .
C38 C 0.20980(11) 0.22120(9) 0.52295(7) 0.0226(3) Uani 1 1 d . . . . .
H38A H 0.233223 0.270435 0.550061 0.027 Uiso 1 1 calc R U . . .
H38B H 0.182358 0.245698 0.482649 0.027 Uiso 1 1 calc R U . . .
C39 C 0.33817(11) 0.12080(9) 0.57431(7) 0.0230(3) Uani 1 1 d . . . . .
H39A H 0.395125 0.081076 0.567206 0.028 Uiso 1 1 calc R U . . .
H39B H 0.362918 0.168354 0.602561 0.028 Uiso 1 1 calc R U . . .
C40 C 0.08914(11) 0.09611(10) 0.51199(8) 0.0290(3) Uani 1 1 d . . . . .
H40A H 0.061514 0.120359 0.471659 0.035 Uiso 1 1 calc R U . . .
H40B H 0.034872 0.063793 0.531983 0.035 Uiso 1 1 calc R U . . .
C41 C 0.09372(10) 0.45308(9) 0.71729(6) 0.0197(3) Uani 1 1 d . . . . .
C42 C 0.13716(11) 0.39311(10) 0.77080(7) 0.0228(3) Uani 1 1 d . . . . .
H42A H 0.192959 0.357826 0.755180 0.027 Uiso 1 1 calc R U . . .
H42B H 0.164322 0.429574 0.806085 0.027 Uiso 1 1 calc R U . . .
C43 C 0.05543(11) 0.33186(10) 0.79427(7) 0.0245(3) Uani 1 1 d . . . . .
H43 H 0.085114 0.293660 0.828472 0.029 Uiso 1 1 calc R U . . .
C44 C 0.01451(11) 0.27466(10) 0.73975(7) 0.0257(3) Uani 1 1 d . . . . .
H44A H -0.037264 0.234340 0.754689 0.031 Uiso 1 1 calc R U . . .
H44B H 0.069519 0.239202 0.723326 0.031 Uiso 1 1 calc R U . . .
C45 C -0.03143(11) 0.33338(10) 0.68740(7) 0.0235(3) Uani 1 1 d . . . . .
H45 H -0.058879 0.296221 0.651934 0.028 Uiso 1 1 calc R U . . .
C46 C -0.11610(11) 0.38855(10) 0.71302(7) 0.0243(3) Uani 1 1 d . . . . .
H46A H -0.169416 0.349731 0.727856 0.029 Uiso 1 1 calc R U . . .
H46B H -0.145959 0.426188 0.679210 0.029 Uiso 1 1 calc R U . . .
C47 C -0.07446(11) 0.44562(10) 0.76755(7) 0.0239(3) Uani 1 1 d . . . . .
H47 H -0.129997 0.481430 0.784187 0.029 Uiso 1 1 calc R U . . .
C48 C 0.00786(11) 0.50665(9) 0.74437(7) 0.0216(3) Uani 1 1 d . . . . .
H48A H 0.034926 0.543014 0.779737 0.026 Uiso 1 1 calc R U . . .
H48B H -0.021462 0.546203 0.711556 0.026 Uiso 1 1 calc R U . . .
C49 C 0.04958(10) 0.39511(9) 0.66349(7) 0.0209(3) Uani 1 1 d . . . . .
H49A H 0.019740 0.432604 0.629593 0.025 Uiso 1 1 calc R U . . .
H49B H 0.103947 0.360156 0.645830 0.025 Uiso 1 1 calc R U . . .
C50 C -0.02955(11) 0.38647(10) 0.81989(7) 0.0254(3) Uani 1 1 d . . . . .
H50A H -0.003233 0.422659 0.855552 0.030 Uiso 1 1 calc R U . . .
H50B H -0.082223 0.347415 0.835251 0.030 Uiso 1 1 calc R U . . .
C51 C 0.17579(10) 0.57888(9) 0.61713(6) 0.0188(3) Uani 1 1 d . . . . .
C52 C 0.16966(11) 0.51686(9) 0.55993(7) 0.0211(3) Uani 1 1 d . . . . .
H52A H 0.231944 0.481698 0.559238 0.025 Uiso 1 1 calc R U . . .
H52B H 0.112413 0.476238 0.563551 0.025 Uiso 1 1 calc R U . . .
C53 C 0.15594(11) 0.56934(9) 0.49851(7) 0.0231(3) Uani 1 1 d . . . . .
H53 H 0.149968 0.528055 0.462125 0.028 Uiso 1 1 calc R U . . .
C54 C 0.06040(12) 0.62527(10) 0.49979(7) 0.0266(3) Uani 1 1 d . . . . .
H54A H 0.051160 0.658302 0.459969 0.032 Uiso 1 1 calc R U . . .
H54B H 0.001250 0.586922 0.503851 0.032 Uiso 1 1 calc R U . . .
C55 C 0.06857(12) 0.68899(10) 0.55508(7) 0.0264(3) Uani 1 1 d . . . . .
H55 H 0.006312 0.725424 0.555465 0.032 Uiso 1 1 calc R U . . .
C56 C 0.16002(13) 0.74842(10) 0.54786(7) 0.0301(3) Uani 1 1 d . . . . .
H56A H 0.151875 0.781966 0.508206 0.036 Uiso 1 1 calc R U . . .
H56B H 0.165655 0.790471 0.583183 0.036 Uiso 1 1 calc R U . . .
C57 C 0.25465(12) 0.69255(10) 0.54730(7) 0.0262(3) Uani 1 1 d . . . . .
H57 H 0.314367 0.731377 0.543373 0.031 Uiso 1 1 calc R U . . .
C58 C 0.26624(11) 0.64088(10) 0.60923(7) 0.0250(3) Uani 1 1 d . . . . .
H58A H 0.271424 0.682244 0.644976 0.030 Uiso 1 1 calc R U . . .
H58B H 0.328943 0.606151 0.609673 0.030 Uiso 1 1 calc R U . . .
C59 C 0.08009(11) 0.63570(9) 0.61645(7) 0.0225(3) Uani 1 1 d . . . . .
H59A H 0.020582 0.597695 0.620274 0.027 Uiso 1 1 calc R U . . .
H59B H 0.083850 0.676020 0.652833 0.027 Uiso 1 1 calc R U . . .
C60 C 0.24728(12) 0.62908(10) 0.49142(7) 0.0262(3) Uani 1 1 d . . . . .
H60A H 0.309240 0.593506 0.490528 0.031 Uiso 1 1 calc R U . . .
H60B H 0.239654 0.662235 0.451566 0.031 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 C14 1.8606(14) . ?
P1 C21 1.8894(14) . ?
P1 C31 1.8862(14) . ?
P2 C15 1.8613(14) . ?
P2 C41 1.8884(14) . ?
P2 C51 1.8875(14) . ?
N1 C10 1.3432(19) . ?
N1 C13 1.3461(19) . ?
C1 C2 1.368(2) . ?
C1 C13 1.441(2) . ?
C1 C14 1.5097(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.358(2) . ?
C4 H4 0.9500 . ?
C4 C12 1.426(2) . ?
C5 H5 0.9500 . ?
C5 C11 1.390(2) . ?
C5 C12 1.396(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.356(2) . ?
C6 C11 1.426(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.429(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.360(2) . ?
C9 C10 1.440(2) . ?
C9 C15 1.5186(19) . ?
C10 C11 1.4409(19) . ?
C12 C13 1.4381(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C21 C22 1.5507(19) . ?
C21 C28 1.5461(19) . ?
C21 C29 1.5388(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5381(19) . ?
C23 H23 1.0000 . ?
C23 C24 1.532(2) . ?
C23 C30 1.530(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.530(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.532(2) . ?
C25 C29 1.5428(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.534(2) . ?
C27 H27 1.0000 . ?
C27 C28 1.5372(19) . ?
C27 C30 1.532(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5498(19) . ?
C31 C38 1.5431(19) . ?
C31 C39 1.5532(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.537(2) . ?
C33 H33 1.0000 . ?
C33 C34 1.536(2) . ?
C33 C40 1.536(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.535(2) . ?
C35 H35 1.0000 . ?
C35 C36 1.535(2) . ?
C35 C39 1.534(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.534(2) . ?
C37 H37 1.0000 . ?
C37 C38 1.538(2) . ?
C37 C40 1.534(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.5525(19) . ?
C41 C48 1.5429(19) . ?
C41 C49 1.5424(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.539(2) . ?
C43 H43 1.0000 . ?
C43 C44 1.533(2) . ?
C43 C50 1.530(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.535(2) . ?
C45 H45 1.0000 . ?
C45 C46 1.532(2) . ?
C45 C49 1.5402(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.535(2) . ?
C47 H47 1.0000 . ?
C47 C48 1.541(2) . ?
C47 C50 1.534(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.5433(19) . ?
C51 C58 1.5497(19) . ?
C51 C59 1.5430(19) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.5385(19) . ?
C53 H53 1.0000 . ?
C53 C54 1.535(2) . ?
C53 C60 1.536(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.528(2) . ?
C55 H55 1.0000 . ?
C55 C56 1.534(2) . ?
C55 C59 1.542(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.524(2) . ?
C57 H57 1.0000 . ?
C57 C58 1.539(2) . ?
C57 C60 1.536(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 P1 C21 99.04(6) . . ?
C14 P1 C31 101.36(6) . . ?
C31 P1 C21 110.83(6) . . ?
C15 P2 C41 102.06(6) . . ?
C15 P2 C51 99.70(6) . . ?
C51 P2 C41 111.05(6) . . ?
C10 N1 C13 119.35(12) . . ?
C2 C1 C13 118.53(13) . . ?
C2 C1 C14 123.69(13) . . ?
C13 C1 C14 117.63(12) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.65(14) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.00(14) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C12 120.04(13) . . ?
C12 C4 H4 120.0 . . ?
C11 C5 H5 119.4 . . ?
C11 C5 C12 121.15(13) . . ?
C12 C5 H5 119.4 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C11 120.03(13) . . ?
C11 C6 H6 120.0 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.76(14) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.05(14) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 118.49(13) . . ?
C8 C9 C15 124.68(13) . . ?
C10 C9 C15 116.79(12) . . ?
N1 C10 C9 117.95(12) . . ?
N1 C10 C11 122.44(13) . . ?
C9 C10 C11 119.59(13) . . ?
C5 C11 C6 123.65(13) . . ?
C5 C11 C10 117.30(13) . . ?
C6 C11 C10 119.05(13) . . ?
C4 C12 C13 119.08(14) . . ?
C5 C12 C4 123.62(13) . . ?
C5 C12 C13 117.30(13) . . ?
N1 C13 C1 118.03(12) . . ?
N1 C13 C12 122.36(13) . . ?
C12 C13 C1 119.61(13) . . ?
P1 C14 H14A 108.0 . . ?
P1 C14 H14B 108.0 . . ?
C1 C14 P1 117.30(10) . . ?
C1 C14 H14A 108.0 . . ?
C1 C14 H14B 108.0 . . ?
H14A C14 H14B 107.2 . . ?
P2 C15 H15A 108.1 . . ?
P2 C15 H15B 108.1 . . ?
C9 C15 P2 116.82(10) . . ?
C9 C15 H15A 108.1 . . ?
C9 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C22 C21 P1 104.50(9) . . ?
C28 C21 P1 117.84(9) . . ?
C28 C21 C22 107.75(11) . . ?
C29 C21 P1 109.92(9) . . ?
C29 C21 C22 107.34(11) . . ?
C29 C21 C28 108.95(11) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.39(11) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23 109.5 . . ?
C24 C23 C22 109.45(12) . . ?
C24 C23 H23 109.5 . . ?
C30 C23 C22 109.55(12) . . ?
C30 C23 H23 109.5 . . ?
C30 C23 C24 109.30(12) . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 C23 109.23(12) . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C24 C25 H25 109.4 . . ?
C24 C25 C26 109.31(12) . . ?
C24 C25 C29 110.33(12) . . ?
C26 C25 H25 109.4 . . ?
C26 C25 C29 108.90(12) . . ?
C29 C25 H25 109.4 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C25 C26 C27 109.48(12) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C26 C27 H27 109.3 . . ?
C26 C27 C28 109.44(12) . . ?
C28 C27 H27 109.3 . . ?
C30 C27 C26 109.58(12) . . ?
C30 C27 H27 109.3 . . ?
C30 C27 C28 110.01(12) . . ?
C21 C28 H28A 109.6 . . ?
C21 C28 H28B 109.6 . . ?
C27 C28 C21 110.37(11) . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C21 C29 C25 110.79(11) . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C23 C30 C27 109.18(12) . . ?
C23 C30 H30A 109.8 . . ?
C23 C30 H30B 109.8 . . ?
C27 C30 H30A 109.8 . . ?
C27 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 P1 108.82(10) . . ?
C32 C31 C39 107.35(11) . . ?
C38 C31 P1 117.85(10) . . ?
C38 C31 C32 108.47(11) . . ?
C38 C31 C39 108.26(11) . . ?
C39 C31 P1 105.63(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C31 110.76(12) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C32 C33 H33 109.5 . . ?
C34 C33 C32 109.54(12) . . ?
C34 C33 H33 109.5 . . ?
C40 C33 C32 109.74(12) . . ?
C40 C33 H33 109.5 . . ?
C40 C33 C34 109.17(13) . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 C33 109.28(12) . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C34 C35 H35 109.5 . . ?
C34 C35 C36 109.66(13) . . ?
C36 C35 H35 109.5 . . ?
C39 C35 C34 109.75(13) . . ?
C39 C35 H35 109.5 . . ?
C39 C35 C36 108.85(12) . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 C35 109.46(12) . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C36 C37 H37 109.4 . . ?
C36 C37 C38 110.04(12) . . ?
C36 C37 C40 109.45(13) . . ?
C38 C37 H37 109.4 . . ?
C40 C37 H37 109.4 . . ?
C40 C37 C38 109.11(13) . . ?
C31 C38 H38A 109.5 . . ?
C31 C38 H38B 109.5 . . ?
C37 C38 C31 110.62(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C31 C39 H39A 109.4 . . ?
C31 C39 H39B 109.4 . . ?
C35 C39 C31 111.25(12) . . ?
C35 C39 H39A 109.4 . . ?
C35 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C33 C40 H40A 109.8 . . ?
C33 C40 H40B 109.8 . . ?
C37 C40 C33 109.59(12) . . ?
C37 C40 H40A 109.8 . . ?
C37 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 P2 105.94(9) . . ?
C48 C41 P2 108.99(9) . . ?
C48 C41 C42 107.17(11) . . ?
C49 C41 P2 116.90(9) . . ?
C49 C41 C42 108.70(11) . . ?
C49 C41 C48 108.71(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 C41 110.74(11) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C42 C43 H43 109.4 . . ?
C44 C43 C42 109.37(12) . . ?
C44 C43 H43 109.4 . . ?
C50 C43 C42 109.43(12) . . ?
C50 C43 H43 109.4 . . ?
C50 C43 C44 109.90(12) . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
C43 C44 C45 109.32(12) . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
C44 C45 H45 109.5 . . ?
C44 C45 C49 109.76(12) . . ?
C46 C45 C44 109.71(12) . . ?
C46 C45 H45 109.5 . . ?
C46 C45 C49 108.77(12) . . ?
C49 C45 H45 109.5 . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C45 C46 C47 109.78(12) . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C46 C47 H47 109.5 . . ?
C46 C47 C48 109.75(12) . . ?
C48 C47 H47 109.5 . . ?
C50 C47 C46 109.16(12) . . ?
C50 C47 H47 109.5 . . ?
C50 C47 C48 109.39(12) . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
C47 C48 C41 110.61(11) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C41 C49 H49A 109.5 . . ?
C41 C49 H49B 109.5 . . ?
C45 C49 C41 110.74(11) . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C43 C50 C47 109.35(12) . . ?
C43 C50 H50A 109.8 . . ?
C43 C50 H50B 109.8 . . ?
C47 C50 H50A 109.8 . . ?
C47 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
C52 C51 P2 118.30(9) . . ?
C52 C51 C58 107.50(11) . . ?
C58 C51 P2 104.54(9) . . ?
C59 C51 P2 109.25(9) . . ?
C59 C51 C52 109.13(11) . . ?
C59 C51 C58 107.57(11) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 C51 110.53(11) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C52 C53 H53 109.4 . . ?
C54 C53 C52 109.79(12) . . ?
C54 C53 H53 109.4 . . ?
C54 C53 C60 109.44(12) . . ?
C60 C53 C52 109.46(12) . . ?
C60 C53 H53 109.4 . . ?
C53 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 C53 109.99(12) . . ?
C55 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C54 C55 H55 109.6 . . ?
C54 C55 C56 109.06(13) . . ?
C54 C55 C59 108.48(12) . . ?
C56 C55 H55 109.6 . . ?
C56 C55 C59 110.63(13) . . ?
C59 C55 H55 109.6 . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 C55 109.32(12) . . ?
C57 C56 H56A 109.8 . . ?
C57 C56 H56B 109.8 . . ?
C56 C57 H57 109.3 . . ?
C56 C57 C58 109.17(13) . . ?
C56 C57 C60 109.86(13) . . ?
C58 C57 H57 109.3 . . ?
C60 C57 H57 109.3 . . ?
C60 C57 C58 109.88(12) . . ?
C51 C58 H58A 109.4 . . ?
C51 C58 H58B 109.4 . . ?
C57 C58 C51 111.23(12) . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C51 C59 H59A 109.5 . . ?
C51 C59 H59B 109.5 . . ?
C55 C59 C51 110.64(12) . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C53 C60 H60A 110.0 . . ?
C53 C60 H60B 110.0 . . ?
C57 C60 C53 108.65(12) . . ?
C57 C60 H60A 110.0 . . ?
C57 C60 H60B 110.0 . . ?
H60A C60 H60B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C21 C22 C23 175.72(10) . . . . ?
P1 C21 C28 C27 176.13(10) . . . . ?
P1 C21 C29 C25 -171.39(10) . . . . ?
P1 C31 C32 C33 172.78(10) . . . . ?
P1 C31 C38 C37 -177.05(10) . . . . ?
P1 C31 C39 C35 -174.46(10) . . . . ?
P2 C41 C42 C43 175.76(10) . . . . ?
P2 C41 C48 C47 -173.87(9) . . . . ?
P2 C41 C49 C45 177.23(9) . . . . ?
P2 C51 C52 C53 -177.16(9) . . . . ?
P2 C51 C58 C57 -175.36(10) . . . . ?
P2 C51 C59 C55 170.59(10) . . . . ?
N1 C10 C11 C5 -2.8(2) . . . . ?
N1 C10 C11 C6 177.02(13) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C2 C1 C13 N1 -176.66(12) . . . . ?
C2 C1 C13 C12 3.76(19) . . . . ?
C2 C1 C14 P1 33.72(18) . . . . ?
C2 C3 C4 C12 1.3(2) . . . . ?
C3 C4 C12 C5 -179.09(14) . . . . ?
C3 C4 C12 C13 0.2(2) . . . . ?
C4 C12 C13 N1 177.69(12) . . . . ?
C4 C12 C13 C1 -2.7(2) . . . . ?
C5 C12 C13 N1 -3.0(2) . . . . ?
C5 C12 C13 C1 176.60(12) . . . . ?
C6 C7 C8 C9 -0.6(2) . . . . ?
C7 C6 C11 C5 179.64(14) . . . . ?
C7 C6 C11 C10 -0.1(2) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C7 C8 C9 C15 -178.26(13) . . . . ?
C8 C9 C10 N1 -176.62(13) . . . . ?
C8 C9 C10 C11 1.8(2) . . . . ?
C8 C9 C15 P2 -1.41(19) . . . . ?
C9 C10 C11 C5 178.90(12) . . . . ?
C9 C10 C11 C6 -1.3(2) . . . . ?
C10 N1 C13 C1 -177.43(12) . . . . ?
C10 N1 C13 C12 2.14(19) . . . . ?
C10 C9 C15 P2 -178.84(10) . . . . ?
C11 C5 C12 C4 -179.83(13) . . . . ?
C11 C5 C12 C13 0.9(2) . . . . ?
C11 C6 C7 C8 1.1(2) . . . . ?
C12 C5 C11 C6 -177.95(13) . . . . ?
C12 C5 C11 C10 1.8(2) . . . . ?
C13 N1 C10 C9 179.16(12) . . . . ?
C13 N1 C10 C11 0.8(2) . . . . ?
C13 C1 C2 C3 -2.3(2) . . . . ?
C13 C1 C14 P1 -150.77(10) . . . . ?
C14 P1 C21 C22 78.36(10) . . . . ?
C14 P1 C21 C28 -41.15(11) . . . . ?
C14 P1 C21 C29 -166.73(10) . . . . ?
C14 P1 C31 C32 -171.13(9) . . . . ?
C14 P1 C31 C38 64.91(11) . . . . ?
C14 P1 C31 C39 -56.14(10) . . . . ?
C14 C1 C2 C3 173.18(13) . . . . ?
C14 C1 C13 N1 7.59(18) . . . . ?
C14 C1 C13 C12 -171.99(12) . . . . ?
C15 P2 C41 C42 54.55(10) . . . . ?
C15 P2 C41 C48 169.58(9) . . . . ?
C15 P2 C41 C49 -66.71(11) . . . . ?
C15 P2 C51 C52 45.21(11) . . . . ?
C15 P2 C51 C58 -74.30(10) . . . . ?
C15 P2 C51 C59 170.81(10) . . . . ?
C15 C9 C10 N1 0.97(18) . . . . ?
C15 C9 C10 C11 179.40(12) . . . . ?
C21 P1 C14 C1 -154.01(11) . . . . ?
C21 P1 C31 C32 84.52(10) . . . . ?
C21 P1 C31 C38 -39.44(12) . . . . ?
C21 P1 C31 C39 -160.49(9) . . . . ?
C21 C22 C23 C24 -60.30(15) . . . . ?
C21 C22 C23 C30 59.52(15) . . . . ?
C22 C21 C28 C27 58.34(15) . . . . ?
C22 C21 C29 C25 -58.31(14) . . . . ?
C22 C23 C24 C25 58.97(15) . . . . ?
C22 C23 C30 C27 -59.30(15) . . . . ?
C23 C24 C25 C26 60.55(15) . . . . ?
C23 C24 C25 C29 -59.18(15) . . . . ?
C24 C23 C30 C27 60.62(15) . . . . ?
C24 C25 C26 C27 -59.91(15) . . . . ?
C24 C25 C29 C21 60.08(15) . . . . ?
C25 C26 C27 C28 -60.99(15) . . . . ?
C25 C26 C27 C30 59.71(15) . . . . ?
C26 C25 C29 C21 -59.91(15) . . . . ?
C26 C27 C28 C21 59.66(15) . . . . ?
C26 C27 C30 C23 -59.99(15) . . . . ?
C28 C21 C22 C23 -58.18(15) . . . . ?
C28 C21 C29 C25 58.10(15) . . . . ?
C28 C27 C30 C23 60.37(15) . . . . ?
C29 C21 C22 C23 59.02(15) . . . . ?
C29 C21 C28 C27 -57.81(15) . . . . ?
C29 C25 C26 C27 60.70(15) . . . . ?
C30 C23 C24 C25 -61.01(15) . . . . ?
C30 C27 C28 C21 -60.79(15) . . . . ?
C31 P1 C14 C1 92.46(11) . . . . ?
C31 P1 C21 C22 -175.74(9) . . . . ?
C31 P1 C21 C28 64.75(12) . . . . ?
C31 P1 C21 C29 -60.83(11) . . . . ?
C31 C32 C33 C34 -60.94(16) . . . . ?
C31 C32 C33 C40 58.90(16) . . . . ?
C32 C31 C38 C37 58.81(15) . . . . ?
C32 C31 C39 C35 -58.46(15) . . . . ?
C32 C33 C34 C35 59.94(16) . . . . ?
C32 C33 C40 C37 -59.71(17) . . . . ?
C33 C34 C35 C36 60.21(16) . . . . ?
C33 C34 C35 C39 -59.32(16) . . . . ?
C34 C33 C40 C37 60.36(16) . . . . ?
C34 C35 C36 C37 -59.91(16) . . . . ?
C34 C35 C39 C31 59.78(16) . . . . ?
C35 C36 C37 C38 -60.22(16) . . . . ?
C35 C36 C37 C40 59.69(16) . . . . ?
C36 C35 C39 C31 -60.24(16) . . . . ?
C36 C37 C38 C31 59.43(16) . . . . ?
C36 C37 C40 C33 -60.11(16) . . . . ?
C38 C31 C32 C33 -57.85(15) . . . . ?
C38 C31 C39 C35 58.45(15) . . . . ?
C38 C37 C40 C33 60.36(16) . . . . ?
C39 C31 C32 C33 58.91(15) . . . . ?
C39 C31 C38 C37 -57.37(15) . . . . ?
C39 C35 C36 C37 60.17(16) . . . . ?
C40 C33 C34 C35 -60.25(16) . . . . ?
C40 C37 C38 C31 -60.68(16) . . . . ?
C41 P2 C15 C9 -101.32(11) . . . . ?
C41 P2 C51 C52 -61.83(12) . . . . ?
C41 P2 C51 C58 178.67(9) . . . . ?
C41 P2 C51 C59 63.78(11) . . . . ?
C41 C42 C43 C44 59.89(15) . . . . ?
C41 C42 C43 C50 -60.54(15) . . . . ?
C42 C41 C48 C47 -59.65(14) . . . . ?
C42 C41 C49 C45 57.44(15) . . . . ?
C42 C43 C44 C45 -60.47(15) . . . . ?
C42 C43 C50 C47 59.73(15) . . . . ?
C43 C44 C45 C46 -59.14(15) . . . . ?
C43 C44 C45 C49 60.33(15) . . . . ?
C44 C43 C50 C47 -60.38(15) . . . . ?
C44 C45 C46 C47 59.65(15) . . . . ?
C44 C45 C49 C41 -59.47(15) . . . . ?
C45 C46 C47 C48 59.87(15) . . . . ?
C45 C46 C47 C50 -60.01(15) . . . . ?
C46 C45 C49 C41 60.56(15) . . . . ?
C46 C47 C48 C41 -58.73(15) . . . . ?
C46 C47 C50 C43 60.18(15) . . . . ?
C48 C41 C42 C43 59.50(15) . . . . ?
C48 C41 C49 C45 -58.91(14) . . . . ?
C48 C47 C50 C43 -59.93(15) . . . . ?
C49 C41 C42 C43 -57.83(15) . . . . ?
C49 C41 C48 C47 57.68(14) . . . . ?
C49 C45 C46 C47 -60.41(15) . . . . ?
C50 C43 C44 C45 59.68(15) . . . . ?
C50 C47 C48 C41 61.02(15) . . . . ?
C51 P2 C15 C9 144.52(11) . . . . ?
C51 P2 C41 C42 160.03(9) . . . . ?
C51 P2 C41 C48 -84.94(10) . . . . ?
C51 P2 C41 C49 38.77(12) . . . . ?
C51 C52 C53 C54 -58.21(15) . . . . ?
C51 C52 C53 C60 61.93(15) . . . . ?
C52 C51 C58 C57 58.11(15) . . . . ?
C52 C51 C59 C55 -58.67(15) . . . . ?
C52 C53 C54 C55 60.17(15) . . . . ?
C52 C53 C60 C57 -60.73(15) . . . . ?
C53 C54 C55 C56 59.77(15) . . . . ?
C53 C54 C55 C59 -60.79(16) . . . . ?
C54 C53 C60 C57 59.64(15) . . . . ?
C54 C55 C56 C57 -60.10(16) . . . . ?
C54 C55 C59 C51 60.52(16) . . . . ?
C55 C56 C57 C58 -59.49(16) . . . . ?
C55 C56 C57 C60 61.08(16) . . . . ?
C56 C55 C59 C51 -59.06(16) . . . . ?
C56 C57 C58 C51 61.09(16) . . . . ?
C56 C57 C60 C53 -60.66(15) . . . . ?
C58 C51 C52 C53 -59.20(14) . . . . ?
C58 C51 C59 C55 57.67(15) . . . . ?
C58 C57 C60 C53 59.47(16) . . . . ?
C59 C51 C52 C53 57.18(15) . . . . ?
C59 C51 C58 C57 -59.30(15) . . . . ?
C59 C55 C56 C57 59.13(16) . . . . ?
C60 C53 C54 C55 -59.99(15) . . . . ?
C60 C57 C58 C51 -59.46(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.190
_oxdiff_exptl_absorpt_empirical_full_min 0.826



####################################################################### 
# 
# 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_compound_1b
_database_code_depnum_ccdc_archive 'CCDC 2314787'
loop_
_audit_author_name
_audit_author_address
'Curtis Ho'
;University of Tasmania
Australia
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2024-01-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.999(C39 H55 Br Cu N P2), C H2 Cl2'
_chemical_formula_sum            'C78.97 H112 Br2 Cl2 Cu2 N2 P4'
_chemical_formula_weight         1571.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H55 Br1 Cu1 N1 P2'
_chemical_oxdiff_usercomment     'M604 NTL acb_AO-7-133B'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.08470(10)
_cell_length_b                   31.6404(4)
_cell_length_c                   22.2392(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.2960(10)
_cell_angle_gamma                90
_cell_volume                     7793.57(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23964
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.6260
_cell_measurement_theta_min      3.9270
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.433
_exptl_absorpt_coefficient_mu    3.596
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3287
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0177
7 2 -3 0.1403
-7 -2 6 0.0957
0 0 -1 0.0350
0 0 1 0.0520
0 1 0 0.0157

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0007 -0.9998 0.0002 -0.0075 0.0480 0.0035
7.0750 2.0095 -2.7968 0.9359 0.0737 -0.3446
-6.5593 -1.7083 6.3411 -0.9927 -0.0788 0.0918
0.0009 -0.0009 -1.0000 0.0338 0.0009 0.0605
-0.0009 0.0009 1.0000 -0.0338 -0.0009 -0.0605
-0.0007 0.9998 -0.0002 0.0075 -0.0480 -0.0035

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58282
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.737
_diffrn_reflns_theta_min         3.429
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -37.00   1.00    2.50    --  -42.04 178.00 -60.00   85
  2  ω    -44.00  31.00   1.00    2.50    --  -42.04  57.00-150.00   75
  3  ω    -51.00 -21.00   1.00    2.50    --  -42.04 -38.00  60.00   30
  4  ω    -94.00 -29.00   1.00    2.50    --  -42.04 -57.00-120.00   65
  5  ω   -101.00 -18.00   1.00    2.50    --  -42.04 -38.00  30.00   83
  6  ω     39.00  73.00   1.00    2.50    --   42.04 -99.00-120.00   34
  7  ω     38.00  72.00   1.00   12.50    --  104.32 -61.00 -90.00   34
  8  ω     33.00 132.00   1.00   12.50    --  104.32 -30.00 150.00   99
  9  ω     23.00 106.00   1.00   12.50    --  104.32 -95.00   0.00   83
 10  ω     48.00 106.00   1.00   12.50    --  104.32 -95.00 -90.00   58
 11  ω    143.00 178.00   1.00   12.50    --  104.32  77.00 -60.00   35
 12  ω     61.00 130.00   1.00   12.50    --  104.32 -45.00 -60.00   69
 13  ω     34.00 101.00   1.00   12.50    --  104.32 -95.00 150.00   67
 14  ω     47.00 106.00   1.00   12.50    --  104.32 -95.00-150.00   59
 15  ω    129.00 154.00   1.00   12.50    --  104.32  77.00  60.00   25
 16  ω    110.00 175.00   1.00   12.50    --  104.32  77.00-120.00   65
 17  ω     30.00 103.00   1.00   12.50    --  104.32 -95.00  90.00   73
 18  ω     18.00 171.00   1.00   12.50    --  104.32   0.00-120.00  153
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1168176000
_diffrn_orient_matrix_UB_12      0.0075687000
_diffrn_orient_matrix_UB_13      -0.0336669000
_diffrn_orient_matrix_UB_21      0.0237106000
_diffrn_orient_matrix_UB_22      -0.0479745000
_diffrn_orient_matrix_UB_23      -0.0008316000
_diffrn_orient_matrix_UB_31      -0.0716476000
_diffrn_orient_matrix_UB_32      -0.0035605000
_diffrn_orient_matrix_UB_33      -0.0605962000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12830
_reflns_number_total             15277
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         15277
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.024
_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)+(0.0592P)²+5.0840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C105) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 C106, C105, C91, C92
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H10E(0.75) H10F(0.75) H10G(0.25) H10H(0.25) C105(0.75) H10I(0.75)
 H10J(0.75) H10K(0.75) H10L(0.75) H10M(0.25) H10N(0.25) C16(0.25) H16A(0.25)
 H16B(0.25)
5.a Ternary CH refined with riding coordinates:
 C21(H21), C27(H27), C41(H41), C47(H47), C81(H81), C87(H87), C101(H101),
 C107(H107)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B), C49(H49A,
 H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C74(H74A,H74B),
 C75(H75A,H75B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B),
  C86(H86A,H86B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,
 H91B), C92(H92A,H92B), C102(H10A,H10B), C103(H10C,H10D), C104(H10E,H10F),
 C104(H10G,H10H), C105(H10I,H10J), C106(H10K,H10L), C106(H10M,H10N), C108(H10O,
 H10P), C109(H10Q,H10R), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F),
 C201(H20A,H20B), C16(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C62(H62), C63(H63),
 C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.17088(2) 0.29795(2) 0.55218(2) 0.03084(7) Uani 1 1 d . . . . .
Br2 Br 0.43004(2) 0.45979(2) 0.76067(2) 0.03265(8) Uani 1 1 d . . . . .
Cu1 Cu -0.04423(3) 0.28955(2) 0.56386(2) 0.02375(9) Uani 1 1 d . . . . .
Cu2 Cu 0.64191(3) 0.44550(2) 0.78284(2) 0.02752(9) Uani 1 1 d . . . . .
Cl1 Cl 0.39833(10) 0.58405(3) 0.89394(5) 0.0591(2) Uani 1 1 d . . . . .
Cl2 Cl 0.60528(10) 0.52985(3) 0.91975(6) 0.0716(3) Uani 1 1 d . . . . .
P1 P -0.08635(5) 0.25412(2) 0.64651(3) 0.02176(12) Uani 1 1 d . . . . .
P2 P -0.14531(6) 0.32210(2) 0.48927(3) 0.02535(13) Uani 1 1 d . . . . .
P3 P 0.67173(6) 0.39507(2) 0.85116(3) 0.02621(13) Uani 1 1 d . . . . .
P4 P 0.75118(6) 0.48722(2) 0.72588(3) 0.02898(14) Uani 1 1 d . . . . .
N1 N -0.03515(19) 0.36146(7) 0.62587(10) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.6364(2) 0.38762(7) 0.69587(10) 0.0270(4) Uani 1 1 d . . . . .
C1 C -0.0162(2) 0.32314(8) 0.71944(11) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.0437(2) 0.31791(8) 0.77378(12) 0.0296(5) Uani 1 1 d . . . . .
H2 H 0.014943 0.297214 0.800647 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1467(3) 0.34188(9) 0.79195(13) 0.0337(6) Uani 1 1 d . . . . .
H3 H 0.185362 0.337039 0.830219 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1903(3) 0.37181(9) 0.75471(13) 0.0344(6) Uani 1 1 d . . . . .
H4 H 0.259982 0.387669 0.766606 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1713(3) 0.40971(8) 0.65797(13) 0.0324(6) Uani 1 1 d . . . . .
H5 H 0.241673 0.425624 0.668447 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1472(3) 0.44846(9) 0.56219(15) 0.0395(7) Uani 1 1 d . . . . .
H6 H 0.217678 0.464672 0.571346 0.047 Uiso 1 1 calc R U . . .
C7 C 0.0832(3) 0.45533(9) 0.51034(15) 0.0436(7) Uani 1 1 d . . . . .
H7 H 0.109222 0.476097 0.482864 0.052 Uiso 1 1 calc R U . . .
C8 C -0.0240(3) 0.43145(9) 0.49656(14) 0.0396(7) Uani 1 1 d . . . . .
H8 H -0.068942 0.437237 0.460230 0.047 Uiso 1 1 calc R U . . .
C9 C -0.0638(3) 0.40055(8) 0.53395(13) 0.0328(6) Uani 1 1 d . . . . .
C10 C 0.0039(3) 0.39217(8) 0.58922(12) 0.0289(5) Uani 1 1 d . . . . .
C11 C 0.1097(3) 0.41693(8) 0.60348(13) 0.0334(6) Uani 1 1 d . . . . .
C12 C 0.1304(2) 0.37930(8) 0.69735(12) 0.0297(5) Uani 1 1 d . . . . .
C13 C 0.0257(2) 0.35521(8) 0.67900(12) 0.0268(5) Uani 1 1 d . . . . .
C14 C -0.1230(2) 0.29570(8) 0.70199(11) 0.0244(5) Uani 1 1 d . . . . .
H14A H -0.188588 0.313716 0.684663 0.029 Uiso 1 1 calc R U . . .
H14B H -0.152931 0.282044 0.738559 0.029 Uiso 1 1 calc R U . . .
C15 C -0.1770(3) 0.37610(8) 0.51745(12) 0.0309(5) Uani 1 1 d . . . . .
H15A H -0.224251 0.391817 0.486057 0.037 Uiso 1 1 calc R U . . .
H15B H -0.226806 0.373908 0.553268 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0490(2) 0.22792(8) 0.68031(11) 0.0249(5) Uani 1 1 d . . . . .
H21 H 0.107346 0.251265 0.690058 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1120(2) 0.19972(8) 0.63509(12) 0.0279(5) Uani 1 1 d . . . . .
H22A H 0.062084 0.174352 0.626187 0.034 Uiso 1 1 calc R U . . .
H22B H 0.121614 0.215348 0.597024 0.034 Uiso 1 1 calc R U . . .
C23 C 0.2358(2) 0.18636(9) 0.66129(13) 0.0342(6) Uani 1 1 d . . . . .
H23A H 0.274651 0.167256 0.632614 0.041 Uiso 1 1 calc R U . . .
H23B H 0.287544 0.211676 0.666785 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2258(3) 0.16390(10) 0.72160(14) 0.0393(7) Uani 1 1 d . . . . .
H24A H 0.183901 0.136533 0.715177 0.047 Uiso 1 1 calc R U . . .
H24B H 0.307746 0.157989 0.738855 0.047 Uiso 1 1 calc R U . . .
C25 C 0.1567(3) 0.19046(9) 0.76589(13) 0.0347(6) Uani 1 1 d . . . . .
H25A H 0.205142 0.215725 0.777203 0.042 Uiso 1 1 calc R U . . .
H25B H 0.145088 0.173768 0.802866 0.042 Uiso 1 1 calc R U . . .
C26 C 0.0332(2) 0.20461(8) 0.73968(12) 0.0285(5) Uani 1 1 d . . . . .
H26A H -0.019371 0.179641 0.732734 0.034 Uiso 1 1 calc R U . . .
H26B H -0.005938 0.223493 0.768555 0.034 Uiso 1 1 calc R U . . .
C27 C -0.2154(2) 0.21787(7) 0.65637(11) 0.0229(5) Uani 1 1 d . . . . .
H27 H -0.222434 0.212180 0.700327 0.027 Uiso 1 1 calc R U . . .
C28 C -0.1983(2) 0.17544(8) 0.62390(12) 0.0292(5) Uani 1 1 d . . . . .
H28A H -0.182919 0.180857 0.581036 0.035 Uiso 1 1 calc R U . . .
H28B H -0.126865 0.160748 0.642042 0.035 Uiso 1 1 calc R U . . .
C29 C -0.3091(3) 0.14700(8) 0.62809(13) 0.0328(6) Uani 1 1 d . . . . .
H29A H -0.295994 0.120602 0.605359 0.039 Uiso 1 1 calc R U . . .
H29B H -0.319922 0.139343 0.670701 0.039 Uiso 1 1 calc R U . . .
C30 C -0.4226(3) 0.16864(9) 0.60311(13) 0.0343(6) Uani 1 1 d . . . . .
H30A H -0.493063 0.149926 0.608203 0.041 Uiso 1 1 calc R U . . .
H30B H -0.415177 0.173948 0.559549 0.041 Uiso 1 1 calc R U . . .
C31 C -0.4427(2) 0.21058(8) 0.63561(12) 0.0299(5) Uani 1 1 d . . . . .
H31A H -0.513923 0.225057 0.616905 0.036 Uiso 1 1 calc R U . . .
H31B H -0.459512 0.204900 0.678240 0.036 Uiso 1 1 calc R U . . .
C32 C -0.3324(2) 0.23944(8) 0.63264(12) 0.0270(5) Uani 1 1 d . . . . .
H32A H -0.346225 0.265203 0.656662 0.032 Uiso 1 1 calc R U . . .
H32B H -0.322569 0.248220 0.590395 0.032 Uiso 1 1 calc R U . . .
C41 C -0.2947(2) 0.30570(8) 0.45635(12) 0.0283(5) Uani 1 1 d . . . . .
H41 H -0.308597 0.321169 0.417472 0.034 Uiso 1 1 calc R U . . .
C42 C -0.2933(3) 0.25822(9) 0.44245(13) 0.0325(6) Uani 1 1 d . . . . .
H42A H -0.231908 0.252489 0.412356 0.039 Uiso 1 1 calc R U . . .
H42B H -0.269862 0.242493 0.479581 0.039 Uiso 1 1 calc R U . . .
C43 C -0.4163(3) 0.24236(10) 0.41823(13) 0.0371(6) Uani 1 1 d . . . . .
H43A H -0.435208 0.255417 0.378511 0.045 Uiso 1 1 calc R U . . .
H43B H -0.412796 0.211351 0.412581 0.045 Uiso 1 1 calc R U . . .
C44 C -0.5157(3) 0.25293(10) 0.46074(14) 0.0396(7) Uani 1 1 d . . . . .
H44A H -0.501403 0.237624 0.499189 0.048 Uiso 1 1 calc R U . . .
H44B H -0.594524 0.243629 0.442824 0.048 Uiso 1 1 calc R U . . .
C45 C -0.5193(3) 0.30018(10) 0.47270(15) 0.0408(7) Uani 1 1 d . . . . .
H45A H -0.581947 0.306224 0.501998 0.049 Uiso 1 1 calc R U . . .
H45B H -0.541893 0.315141 0.434809 0.049 Uiso 1 1 calc R U . . .
C46 C -0.3980(3) 0.31690(9) 0.49727(13) 0.0338(6) Uani 1 1 d . . . . .
H46A H -0.380676 0.304842 0.537780 0.041 Uiso 1 1 calc R U . . .
H46B H -0.402766 0.347998 0.501419 0.041 Uiso 1 1 calc R U . . .
C47 C -0.0478(3) 0.33280(9) 0.42559(12) 0.0341(6) Uani 1 1 d . . . . .
H47 H 0.018665 0.351005 0.442862 0.041 Uiso 1 1 calc R U . . .
C48 C 0.0156(3) 0.29367(11) 0.40208(14) 0.0429(7) Uani 1 1 d . . . . .
H48A H -0.043039 0.275534 0.379417 0.051 Uiso 1 1 calc R U . . .
H48B H 0.051133 0.277090 0.436144 0.051 Uiso 1 1 calc R U . . .
C49 C 0.1154(3) 0.30815(15) 0.36073(16) 0.0629(12) Uani 1 1 d . . . . .
H49A H 0.154338 0.283080 0.343230 0.075 Uiso 1 1 calc R U . . .
H49B H 0.177807 0.323885 0.384698 0.075 Uiso 1 1 calc R U . . .
C50 C 0.0644(4) 0.33655(18) 0.30976(16) 0.0805(17) Uani 1 1 d . . . . .
H50A H 0.132060 0.347425 0.286465 0.097 Uiso 1 1 calc R U . . .
H50B H 0.011986 0.319366 0.282209 0.097 Uiso 1 1 calc R U . . .
C51 C -0.0074(4) 0.37340(16) 0.33223(15) 0.0657(13) Uani 1 1 d . . . . .
H51A H -0.044937 0.388725 0.297472 0.079 Uiso 1 1 calc R U . . .
H51B H 0.047599 0.393195 0.354292 0.079 Uiso 1 1 calc R U . . .
C52 C -0.1053(3) 0.35892(12) 0.37356(13) 0.0458(8) Uani 1 1 d . . . . .
H52A H -0.165505 0.341531 0.350642 0.055 Uiso 1 1 calc R U . . .
H52B H -0.147323 0.383792 0.389829 0.055 Uiso 1 1 calc R U . . .
C61 C 0.6026(2) 0.33229(8) 0.76749(12) 0.0286(5) Uani 1 1 d . . . . .
C62 C 0.5362(3) 0.29772(9) 0.78350(13) 0.0338(6) Uani 1 1 d . . . . .
H62 H 0.559109 0.282923 0.819331 0.041 Uiso 1 1 calc R U . . .
C63 C 0.4344(3) 0.28327(9) 0.74831(14) 0.0361(6) Uani 1 1 d . . . . .
H63 H 0.390820 0.259187 0.760812 0.043 Uiso 1 1 calc R U . . .
C64 C 0.3996(3) 0.30370(9) 0.69716(13) 0.0340(6) Uani 1 1 d . . . . .
H64 H 0.330928 0.294170 0.674046 0.041 Uiso 1 1 calc R U . . .
C65 C 0.4336(2) 0.36083(9) 0.62516(13) 0.0316(6) Uani 1 1 d . . . . .
H65 H 0.364295 0.352279 0.601780 0.038 Uiso 1 1 calc R U . . .
C66 C 0.4753(3) 0.41628(9) 0.55103(14) 0.0404(7) Uani 1 1 d . . . . .
H66 H 0.406045 0.408525 0.526992 0.048 Uiso 1 1 calc R U . . .
C67 C 0.5480(4) 0.44785(9) 0.53273(14) 0.0445(8) Uani 1 1 d . . . . .
H67 H 0.530067 0.461959 0.495740 0.053 Uiso 1 1 calc R U . . .
C68 C 0.6509(3) 0.45981(9) 0.56886(14) 0.0410(7) Uani 1 1 d . . . . .
H68 H 0.701359 0.481692 0.554863 0.049 Uiso 1 1 calc R U . . .
C69 C 0.6805(3) 0.44118(8) 0.62291(13) 0.0336(6) Uani 1 1 d . . . . .
C70 C 0.6058(2) 0.40708(8) 0.64350(12) 0.0291(5) Uani 1 1 d . . . . .
C71 C 0.5025(3) 0.39461(8) 0.60641(12) 0.0323(6) Uani 1 1 d . . . . .
C72 C 0.4656(2) 0.33950(8) 0.67788(12) 0.0296(5) Uani 1 1 d . . . . .
C73 C 0.5693(2) 0.35434(8) 0.71292(12) 0.0276(5) Uani 1 1 d . . . . .
C74 C 0.7077(2) 0.34688(9) 0.80714(12) 0.0301(5) Uani 1 1 d . . . . .
H74A H 0.777132 0.352944 0.781830 0.036 Uiso 1 1 calc R U . . .
H74B H 0.731782 0.323859 0.835293 0.036 Uiso 1 1 calc R U . . .
C75 C 0.7901(3) 0.45505(9) 0.65931(13) 0.0350(6) Uani 1 1 d . . . . .
H75A H 0.842649 0.471896 0.633490 0.042 Uiso 1 1 calc R U . . .
H75B H 0.836088 0.429800 0.673116 0.042 Uiso 1 1 calc R U . . .
C81 C 0.5336(2) 0.37960(8) 0.88939(11) 0.0275(5) Uani 1 1 d . . . . .
H81 H 0.476854 0.368987 0.856703 0.033 Uiso 1 1 calc R U . . .
C82 C 0.4690(3) 0.41736(9) 0.91706(12) 0.0313(6) Uani 1 1 d . . . . .
H82A H 0.515791 0.427472 0.953084 0.038 Uiso 1 1 calc R U . . .
H82B H 0.462943 0.440802 0.887604 0.038 Uiso 1 1 calc R U . . .
C83 C 0.3436(3) 0.40411(10) 0.93452(13) 0.0365(6) Uani 1 1 d . . . . .
H83A H 0.295340 0.396042 0.897879 0.044 Uiso 1 1 calc R U . . .
H83B H 0.303014 0.428314 0.953381 0.044 Uiso 1 1 calc R U . . .
C84 C 0.3485(3) 0.36699(10) 0.97825(13) 0.0373(6) Uani 1 1 d . . . . .
H84A H 0.265324 0.357713 0.986105 0.045 Uiso 1 1 calc R U . . .
H84B H 0.387264 0.376198 1.016944 0.045 Uiso 1 1 calc R U . . .
C85 C 0.4191(3) 0.32991(10) 0.95330(13) 0.0396(7) Uani 1 1 d . . . . .
H85A H 0.426931 0.307447 0.984206 0.047 Uiso 1 1 calc R U . . .
H85B H 0.374148 0.318067 0.917830 0.047 Uiso 1 1 calc R U . . .
C86 C 0.5445(3) 0.34347(9) 0.93514(12) 0.0327(6) Uani 1 1 d . . . . .
H86A H 0.586622 0.319216 0.917243 0.039 Uiso 1 1 calc R U . . .
H86B H 0.592597 0.352926 0.971144 0.039 Uiso 1 1 calc R U . . .
C87 C 0.7939(3) 0.39463(10) 0.91064(13) 0.0359(6) Uani 1 1 d . . . . .
H87 H 0.783488 0.368711 0.935644 0.043 Uiso 1 1 calc R U . . .
C88 C 0.7876(3) 0.43248(12) 0.95165(17) 0.0531(9) Uani 1 1 d . . . . .
H88A H 0.708336 0.432769 0.970667 0.064 Uiso 1 1 calc R U . . .
H88B H 0.793937 0.458614 0.927512 0.064 Uiso 1 1 calc R U . . .
C89 C 0.8888(3) 0.43202(14) 1.00104(18) 0.0581(10) Uani 1 1 d . . . . .
H89A H 0.885132 0.458441 1.024741 0.070 Uiso 1 1 calc R U . . .
H89B H 0.875577 0.408050 1.028626 0.070 Uiso 1 1 calc R U . . .
C90 C 1.0092(4) 0.42813(19) 0.97622(19) 0.0745(14) Uani 1 1 d . . . . .
H90A H 1.070736 0.425693 1.009553 0.089 Uiso 1 1 calc R U . . .
H90B H 1.027216 0.453827 0.952814 0.089 Uiso 1 1 calc R U . . .
C91 C 1.0153(4) 0.3902(3) 0.9365(3) 0.120(3) Uani 1 1 d . . . . .
H91A H 1.003227 0.364369 0.960598 0.145 Uiso 1 1 calc R U . . .
H91B H 1.096130 0.388611 0.919277 0.145 Uiso 1 1 calc R U . . .
C92 C 0.9170(4) 0.3927(2) 0.8848(2) 0.104(2) Uani 1 1 d . . . . .
H92A H 0.930238 0.418106 0.860043 0.125 Uiso 1 1 calc R U . . .
H92B H 0.922541 0.367500 0.858661 0.125 Uiso 1 1 calc R U . . .
C101 C 0.8979(3) 0.51024(11) 0.75110(14) 0.0440(7) Uani 1 1 d . . . . .
H101 H 0.919783 0.531805 0.720518 0.053 Uiso 1 1 calc R U . . .
C102 C 0.8890(3) 0.53294(13) 0.81062(18) 0.0565(10) Uani 1 1 d . . . . .
H10A H 0.860363 0.512812 0.841000 0.068 Uiso 1 1 calc R U . . .
H10B H 0.828448 0.555834 0.806083 0.068 Uiso 1 1 calc R U . . .
C103 C 1.0091(4) 0.55185(13) 0.8333(2) 0.0613(10) Uani 1 1 d . . . . .
H10C H 1.033543 0.574525 0.805653 0.074 Uiso 1 1 calc R U . . .
H10D H 0.999666 0.564492 0.873586 0.074 Uiso 1 1 calc R U . . .
C104 C 1.1034(4) 0.51894(15) 0.8370(2) 0.0731(13) Uani 1 1 d . . . . .
H10E H 1.078673 0.495260 0.862876 0.088 Uiso 0.75 1 calc R U P A 1
H10F H 1.180488 0.530717 0.853680 0.088 Uiso 0.75 1 calc R U P A 1
H10G H 1.179994 0.534001 0.830237 0.088 Uiso 0.25 1 calc R U P B 2
H10H H 1.107784 0.510023 0.879722 0.088 Uiso 0.25 1 calc R U P B 2
C105 C 1.1174(5) 0.5034(3) 0.7694(4) 0.077(2) Uani 0.75 1 d . U P C 1
H10I H 1.126692 0.527736 0.741989 0.093 Uiso 0.75 1 calc R U P C 1
H10J H 1.187915 0.484475 0.766351 0.093 Uiso 0.75 1 calc R U P C 1
C106 C 0.9949(4) 0.4788(2) 0.7542(4) 0.123(4) Uani 0.976(17) 1 d . . . . .
H10K H 0.999513 0.463895 0.715178 0.148 Uiso 0.75 1 calc R U P C 1
H10L H 0.979718 0.457676 0.785830 0.148 Uiso 0.75 1 calc R U P C 1
H10M H 1.029639 0.478035 0.713860 0.148 Uiso 0.25 1 calc R U P C 2
H10N H 0.955918 0.451020 0.760010 0.148 Uiso 0.25 1 calc R U P C 2
C107 C 0.6622(3) 0.53083(8) 0.69194(12) 0.0322(6) Uani 1 1 d . . . . .
H107 H 0.594526 0.516973 0.668308 0.039 Uiso 1 1 calc R U . . .
C108 C 0.7247(3) 0.55934(9) 0.64712(14) 0.0436(7) Uani 1 1 d . . . . .
H10O H 0.788762 0.575929 0.668552 0.052 Uiso 1 1 calc R U . . .
H10P H 0.763092 0.541688 0.616507 0.052 Uiso 1 1 calc R U . . .
C109 C 0.6341(4) 0.58940(11) 0.61608(16) 0.0566(10) Uani 1 1 d . . . . .
H10Q H 0.676971 0.608256 0.588564 0.068 Uiso 1 1 calc R U . . .
H10R H 0.574271 0.572808 0.591698 0.068 Uiso 1 1 calc R U . . .
C110 C 0.5686(5) 0.61602(12) 0.66161(18) 0.0616(11) Uani 1 1 d . . . . .
H11A H 0.506075 0.633394 0.640339 0.074 Uiso 1 1 calc R U . . .
H11B H 0.626819 0.635386 0.682318 0.074 Uiso 1 1 calc R U . . .
C111 C 0.5095(4) 0.58820(11) 0.70799(18) 0.0553(9) Uani 1 1 d . . . . .
H11C H 0.444415 0.571303 0.687907 0.066 Uiso 1 1 calc R U . . .
H11D H 0.472659 0.606287 0.738600 0.066 Uiso 1 1 calc R U . . .
C112 C 0.6013(3) 0.55856(9) 0.73887(14) 0.0381(6) Uani 1 1 d . . . . .
H11E H 0.560144 0.540320 0.767862 0.046 Uiso 1 1 calc R U . . .
H11F H 0.663300 0.575359 0.761463 0.046 Uiso 1 1 calc R U . . .
C201 C 0.4490(3) 0.53146(10) 0.90111(16) 0.0483(8) Uani 1 1 d . . . . .
H20A H 0.432514 0.516263 0.862740 0.058 Uiso 1 1 calc R U . . .
H20B H 0.404287 0.517019 0.932842 0.058 Uiso 1 1 calc R U . . .
C16 C 1.1105(12) 0.4814(5) 0.8039(8) 0.045(3) Uani 0.25 1 d . . P C 2
H16A H 1.108700 0.456832 0.831347 0.053 Uiso 0.25 1 calc R U P C 2
H16B H 1.187308 0.480647 0.782698 0.053 Uiso 0.25 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4236(4) . ?
Br2 Cu2 2.4228(5) . ?
Cu1 P1 2.2184(7) . ?
Cu1 P2 2.2179(7) . ?
Cu2 P3 2.2190(8) . ?
Cu2 P4 2.2218(8) . ?
Cl1 C201 1.761(3) . ?
Cl2 C201 1.766(4) . ?
P1 C14 1.860(2) . ?
P1 C21 1.847(3) . ?
P1 C27 1.854(2) . ?
P2 C15 1.858(3) . ?
P2 C41 1.858(3) . ?
P2 C47 1.847(3) . ?
P3 C74 1.864(3) . ?
P3 C81 1.847(3) . ?
P3 C87 1.855(3) . ?
P4 C75 1.861(3) . ?
P4 C101 1.848(3) . ?
P4 C107 1.840(3) . ?
N1 C10 1.350(3) . ?
N1 C13 1.351(4) . ?
N2 C70 1.349(4) . ?
N2 C73 1.352(4) . ?
C1 C2 1.365(4) . ?
C1 C13 1.445(4) . ?
C1 C14 1.506(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.416(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.360(4) . ?
C4 H4 0.9500 . ?
C4 C12 1.434(4) . ?
C5 H5 0.9500 . ?
C5 C11 1.385(4) . ?
C5 C12 1.389(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.347(5) . ?
C6 C11 1.429(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.430(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.368(4) . ?
C9 C10 1.439(4) . ?
C9 C15 1.506(4) . ?
C10 C11 1.435(4) . ?
C12 C13 1.434(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C21 H21 1.0000 . ?
C21 C22 1.533(3) . ?
C21 C26 1.529(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.529(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.526(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.524(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.533(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 C28 1.540(3) . ?
C27 C32 1.539(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.529(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.518(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.531(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.530(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C41 H41 1.0000 . ?
C41 C42 1.534(4) . ?
C41 C46 1.533(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.531(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.518(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.519(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.525(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47 1.0000 . ?
C47 C48 1.526(4) . ?
C47 C52 1.539(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.537(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.536(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.508(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.521(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C61 C62 1.373(4) . ?
C61 C73 1.435(4) . ?
C61 C74 1.505(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.423(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.351(4) . ?
C64 H64 0.9500 . ?
C64 C72 1.424(4) . ?
C65 H65 0.9500 . ?
C65 C71 1.387(4) . ?
C65 C72 1.387(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.356(5) . ?
C66 C71 1.431(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.420(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.367(4) . ?
C69 C70 1.446(4) . ?
C69 C75 1.498(4) . ?
C70 C71 1.439(4) . ?
C72 C73 1.441(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C81 H81 1.0000 . ?
C81 C82 1.534(4) . ?
C81 C86 1.532(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.517(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.524(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.527(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.525(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87 1.0000 . ?
C87 C88 1.509(4) . ?
C87 C92 1.502(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.538(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.470(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.492(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.554(6) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C101 H101 1.0000 . ?
C101 C102 1.513(5) . ?
C101 C106 1.465(6) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C103 1.527(5) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C103 C104 1.476(6) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 C105 1.594(9) . ?
C104 C16 1.401(15) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.590(8) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C106 C16 1.660(14) . ?
C107 H107 1.0000 . ?
C107 C108 1.530(4) . ?
C107 C112 1.540(4) . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C108 C109 1.528(5) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C109 C110 1.523(5) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.524(5) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.526(5) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 Br1 112.64(2) . . ?
P2 Cu1 Br1 109.79(2) . . ?
P2 Cu1 P1 137.53(3) . . ?
P3 Cu2 Br2 112.96(2) . . ?
P3 Cu2 P4 138.41(3) . . ?
P4 Cu2 Br2 108.62(2) . . ?
C14 P1 Cu1 104.53(8) . . ?
C21 P1 Cu1 111.69(8) . . ?
C21 P1 C14 104.05(11) . . ?
C21 P1 C27 107.00(11) . . ?
C27 P1 Cu1 126.86(8) . . ?
C27 P1 C14 99.74(11) . . ?
C15 P2 Cu1 105.74(9) . . ?
C41 P2 Cu1 125.50(8) . . ?
C41 P2 C15 102.26(12) . . ?
C47 P2 Cu1 111.42(10) . . ?
C47 P2 C15 102.37(13) . . ?
C47 P2 C41 106.78(12) . . ?
C74 P3 Cu2 104.94(9) . . ?
C81 P3 Cu2 113.72(9) . . ?
C81 P3 C74 102.94(12) . . ?
C81 P3 C87 105.36(13) . . ?
C87 P3 Cu2 125.33(11) . . ?
C87 P3 C74 101.70(13) . . ?
C75 P4 Cu2 106.12(9) . . ?
C101 P4 Cu2 123.66(11) . . ?
C101 P4 C75 103.17(14) . . ?
C107 P4 Cu2 112.57(10) . . ?
C107 P4 C75 102.78(14) . . ?
C107 P4 C101 106.22(15) . . ?
C10 N1 C13 118.2(2) . . ?
C70 N2 C73 118.4(2) . . ?
C2 C1 C13 118.6(2) . . ?
C2 C1 C14 120.5(2) . . ?
C13 C1 C14 120.9(2) . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 123.1(3) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C12 119.6(3) . . ?
C12 C4 H4 120.2 . . ?
C11 C5 H5 119.9 . . ?
C11 C5 C12 120.3(3) . . ?
C12 C5 H5 119.9 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C11 120.4(3) . . ?
C11 C6 H6 119.8 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C10 118.7(3) . . ?
C8 C9 C15 120.3(3) . . ?
C10 C9 C15 121.0(2) . . ?
N1 C10 C9 118.6(2) . . ?
N1 C10 C11 122.6(3) . . ?
C11 C10 C9 118.8(2) . . ?
C5 C11 C6 122.1(3) . . ?
C5 C11 C10 118.2(3) . . ?
C6 C11 C10 119.7(3) . . ?
C4 C12 C13 120.4(3) . . ?
C5 C12 C4 121.6(3) . . ?
C5 C12 C13 118.0(3) . . ?
N1 C13 C1 119.1(2) . . ?
N1 C13 C12 122.7(2) . . ?
C12 C13 C1 118.2(2) . . ?
P1 C14 H14A 109.0 . . ?
P1 C14 H14B 109.0 . . ?
C1 C14 P1 112.88(17) . . ?
C1 C14 H14A 109.0 . . ?
C1 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
P2 C15 H15A 109.0 . . ?
P2 C15 H15B 109.0 . . ?
C9 C15 P2 112.83(19) . . ?
C9 C15 H15A 109.0 . . ?
C9 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
P1 C21 H21 105.3 . . ?
C22 C21 P1 112.21(17) . . ?
C22 C21 H21 105.3 . . ?
C26 C21 P1 116.67(18) . . ?
C26 C21 H21 105.3 . . ?
C26 C21 C22 110.9(2) . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 C21 109.6(2) . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.6(2) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.5(2) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C24 C25 C26 112.3(2) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C21 C26 C25 109.8(2) . . ?
C21 C26 H26A 109.7 . . ?
C21 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
P1 C27 H27 108.5 . . ?
C28 C27 P1 111.93(17) . . ?
C28 C27 H27 108.5 . . ?
C32 C27 P1 109.18(16) . . ?
C32 C27 H27 108.5 . . ?
C32 C27 C28 110.1(2) . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 C27 111.7(2) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.6(2) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 C31 110.6(2) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.4(2) . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C27 C32 H32A 109.1 . . ?
C27 C32 H32B 109.1 . . ?
C31 C32 C27 112.6(2) . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
P2 C41 H41 107.9 . . ?
C42 C41 P2 109.67(18) . . ?
C42 C41 H41 107.9 . . ?
C46 C41 P2 112.14(19) . . ?
C46 C41 H41 107.9 . . ?
C46 C41 C42 111.1(2) . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 C41 112.1(2) . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 C42 111.6(2) . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 C45 110.5(3) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C44 C45 C46 112.1(2) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C41 C46 H46A 109.2 . . ?
C41 C46 H46B 109.2 . . ?
C45 C46 C41 112.1(2) . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
P2 C47 H47 104.8 . . ?
C48 C47 P2 113.9(2) . . ?
C48 C47 H47 104.8 . . ?
C48 C47 C52 111.1(3) . . ?
C52 C47 P2 115.9(2) . . ?
C52 C47 H47 104.8 . . ?
C47 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
C47 C48 C49 108.4(3) . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
C48 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C48 C49 C50 111.3(3) . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C49 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 C49 113.0(3) . . ?
C51 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C50 C51 C52 111.5(4) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C47 C52 H52A 109.8 . . ?
C47 C52 H52B 109.8 . . ?
C51 C52 C47 109.4(3) . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
C62 C61 C73 119.0(2) . . ?
C62 C61 C74 120.2(3) . . ?
C73 C61 C74 120.9(2) . . ?
C61 C62 H62 118.8 . . ?
C61 C62 C63 122.3(3) . . ?
C63 C62 H62 118.8 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.2(3) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C72 120.0(3) . . ?
C72 C64 H64 120.0 . . ?
C71 C65 H65 119.9 . . ?
C72 C65 H65 119.9 . . ?
C72 C65 C71 120.3(2) . . ?
C67 C66 H66 119.9 . . ?
C67 C66 C71 120.3(3) . . ?
C71 C66 H66 119.9 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0(3) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 118.6 . . ?
C69 C68 C67 122.8(3) . . ?
C69 C68 H68 118.6 . . ?
C68 C69 C70 118.7(3) . . ?
C68 C69 C75 120.6(3) . . ?
C70 C69 C75 120.7(3) . . ?
N2 C70 C69 119.1(2) . . ?
N2 C70 C71 122.5(3) . . ?
C71 C70 C69 118.4(3) . . ?
C65 C71 C66 121.9(3) . . ?
C65 C71 C70 118.3(3) . . ?
C66 C71 C70 119.8(3) . . ?
C64 C72 C73 120.3(3) . . ?
C65 C72 C64 121.7(2) . . ?
C65 C72 C73 118.0(2) . . ?
N2 C73 C61 119.3(2) . . ?
N2 C73 C72 122.6(2) . . ?
C61 C73 C72 118.1(2) . . ?
P3 C74 H74A 109.1 . . ?
P3 C74 H74B 109.1 . . ?
C61 C74 P3 112.41(18) . . ?
C61 C74 H74A 109.1 . . ?
C61 C74 H74B 109.1 . . ?
H74A C74 H74B 107.9 . . ?
P4 C75 H75A 109.1 . . ?
P4 C75 H75B 109.1 . . ?
C69 C75 P4 112.4(2) . . ?
C69 C75 H75A 109.1 . . ?
C69 C75 H75B 109.1 . . ?
H75A C75 H75B 107.9 . . ?
P3 C81 H81 105.3 . . ?
C82 C81 P3 112.78(18) . . ?
C82 C81 H81 105.3 . . ?
C86 C81 P3 117.28(19) . . ?
C86 C81 H81 105.3 . . ?
C86 C81 C82 109.9(2) . . ?
C81 C82 H82A 109.8 . . ?
C81 C82 H82B 109.8 . . ?
H82A C82 H82B 108.2 . . ?
C83 C82 C81 109.5(2) . . ?
C83 C82 H82A 109.8 . . ?
C83 C82 H82B 109.8 . . ?
C82 C83 H83A 109.3 . . ?
C82 C83 H83B 109.3 . . ?
C82 C83 C84 111.5(2) . . ?
H83A C83 H83B 108.0 . . ?
C84 C83 H83A 109.3 . . ?
C84 C83 H83B 109.3 . . ?
C83 C84 H84A 109.3 . . ?
C83 C84 H84B 109.3 . . ?
C83 C84 C85 111.5(2) . . ?
H84A C84 H84B 108.0 . . ?
C85 C84 H84A 109.3 . . ?
C85 C84 H84B 109.3 . . ?
C84 C85 H85A 109.3 . . ?
C84 C85 H85B 109.3 . . ?
H85A C85 H85B 108.0 . . ?
C86 C85 C84 111.5(2) . . ?
C86 C85 H85A 109.3 . . ?
C86 C85 H85B 109.3 . . ?
C81 C86 H86A 109.7 . . ?
C81 C86 H86B 109.7 . . ?
C85 C86 C81 109.7(2) . . ?
C85 C86 H86A 109.7 . . ?
C85 C86 H86B 109.7 . . ?
H86A C86 H86B 108.2 . . ?
P3 C87 H87 107.8 . . ?
C88 C87 P3 112.0(2) . . ?
C88 C87 H87 107.8 . . ?
C92 C87 P3 112.1(2) . . ?
C92 C87 H87 107.8 . . ?
C92 C87 C88 109.2(3) . . ?
C87 C88 H88A 109.2 . . ?
C87 C88 H88B 109.2 . . ?
C87 C88 C89 112.0(3) . . ?
H88A C88 H88B 107.9 . . ?
C89 C88 H88A 109.2 . . ?
C89 C88 H88B 109.2 . . ?
C88 C89 H89A 109.1 . . ?
C88 C89 H89B 109.1 . . ?
H89A C89 H89B 107.9 . . ?
C90 C89 C88 112.3(3) . . ?
C90 C89 H89A 109.1 . . ?
C90 C89 H89B 109.1 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 C91 110.7(4) . . ?
H90A C90 H90B 108.1 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 C92 110.5(5) . . ?
H91A C91 H91B 108.1 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C87 C92 C91 109.9(4) . . ?
C87 C92 H92A 109.7 . . ?
C87 C92 H92B 109.7 . . ?
C91 C92 H92A 109.7 . . ?
C91 C92 H92B 109.7 . . ?
H92A C92 H92B 108.2 . . ?
P4 C101 H101 107.3 . . ?
C102 C101 P4 111.4(2) . . ?
C102 C101 H101 107.3 . . ?
C106 C101 P4 112.4(3) . . ?
C106 C101 H101 107.3 . . ?
C106 C101 C102 110.8(4) . . ?
C101 C102 H10A 109.0 . . ?
C101 C102 H10B 109.0 . . ?
C101 C102 C103 112.9(3) . . ?
H10A C102 H10B 107.8 . . ?
C103 C102 H10A 109.0 . . ?
C103 C102 H10B 109.0 . . ?
C102 C103 H10C 109.6 . . ?
C102 C103 H10D 109.6 . . ?
H10C C103 H10D 108.1 . . ?
C104 C103 C102 110.4(3) . . ?
C104 C103 H10C 109.6 . . ?
C104 C103 H10D 109.6 . . ?
C103 C104 H10E 110.7 . . ?
C103 C104 H10F 110.7 . . ?
C103 C104 H10G 105.2 . . ?
C103 C104 H10H 105.2 . . ?
C103 C104 C105 105.1(4) . . ?
H10E C104 H10F 108.8 . . ?
H10G C104 H10H 105.9 . . ?
C105 C104 H10E 110.7 . . ?
C105 C104 H10F 110.7 . . ?
C16 C104 C103 128.5(6) . . ?
C16 C104 H10G 105.2 . . ?
C16 C104 H10H 105.2 . . ?
C104 C105 H10I 111.0 . . ?
C104 C105 H10J 111.0 . . ?
H10I C105 H10J 109.0 . . ?
C106 C105 C104 103.8(5) . . ?
C106 C105 H10I 111.0 . . ?
C106 C105 H10J 111.0 . . ?
C101 C106 C105 107.2(5) . . ?
C101 C106 H10K 110.3 . . ?
C101 C106 H10L 110.3 . . ?
C101 C106 H10M 106.6 . . ?
C101 C106 H10N 106.6 . . ?
C101 C106 C16 122.9(6) . . ?
C105 C106 H10K 110.3 . . ?
C105 C106 H10L 110.3 . . ?
H10K C106 H10L 108.5 . . ?
H10M C106 H10N 106.6 . . ?
C16 C106 H10M 106.6 . . ?
C16 C106 H10N 106.6 . . ?
P4 C107 H107 105.4 . . ?
C108 C107 P4 117.4(2) . . ?
C108 C107 H107 105.4 . . ?
C108 C107 C112 109.1(2) . . ?
C112 C107 P4 113.1(2) . . ?
C112 C107 H107 105.4 . . ?
C107 C108 H10O 109.5 . . ?
C107 C108 H10P 109.5 . . ?
H10O C108 H10P 108.1 . . ?
C109 C108 C107 110.8(3) . . ?
C109 C108 H10O 109.5 . . ?
C109 C108 H10P 109.5 . . ?
C108 C109 H10Q 109.3 . . ?
C108 C109 H10R 109.3 . . ?
H10Q C109 H10R 108.0 . . ?
C110 C109 C108 111.5(3) . . ?
C110 C109 H10Q 109.3 . . ?
C110 C109 H10R 109.3 . . ?
C109 C110 H11A 109.4 . . ?
C109 C110 H11B 109.4 . . ?
C109 C110 C111 111.1(3) . . ?
H11A C110 H11B 108.0 . . ?
C111 C110 H11A 109.4 . . ?
C111 C110 H11B 109.4 . . ?
C110 C111 H11C 109.4 . . ?
C110 C111 H11D 109.4 . . ?
C110 C111 C112 111.3(3) . . ?
H11C C111 H11D 108.0 . . ?
C112 C111 H11C 109.4 . . ?
C112 C111 H11D 109.4 . . ?
C107 C112 H11E 109.6 . . ?
C107 C112 H11F 109.6 . . ?
C111 C112 C107 110.4(3) . . ?
C111 C112 H11E 109.6 . . ?
C111 C112 H11F 109.6 . . ?
H11E C112 H11F 108.1 . . ?
Cl1 C201 Cl2 110.77(19) . . ?
Cl1 C201 H20A 109.5 . . ?
Cl1 C201 H20B 109.5 . . ?
Cl2 C201 H20A 109.5 . . ?
Cl2 C201 H20B 109.5 . . ?
H20A C201 H20B 108.1 . . ?
C104 C16 C106 109.6(9) . . ?
C104 C16 H16A 109.8 . . ?
C104 C16 H16B 109.8 . . ?
C106 C16 H16A 109.8 . . ?
C106 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?

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
Cu1 P1 C14 C1 -65.87(18) . . . . ?
Cu1 P1 C21 C22 -54.03(19) . . . . ?
Cu1 P1 C21 C26 176.48(16) . . . . ?
Cu1 P1 C27 C28 73.88(19) . . . . ?
Cu1 P1 C27 C32 -48.3(2) . . . . ?
Cu1 P2 C15 C9 60.3(2) . . . . ?
Cu1 P2 C41 C42 -48.4(2) . . . . ?
Cu1 P2 C41 C46 75.5(2) . . . . ?
Cu1 P2 C47 C48 54.5(2) . . . . ?
Cu1 P2 C47 C52 -174.63(19) . . . . ?
Cu2 P3 C74 C61 -65.6(2) . . . . ?
Cu2 P3 C81 C82 -53.7(2) . . . . ?
Cu2 P3 C81 C86 177.14(16) . . . . ?
Cu2 P3 C87 C88 59.6(3) . . . . ?
Cu2 P3 C87 C92 -63.5(4) . . . . ?
Cu2 P4 C75 C69 61.7(2) . . . . ?
Cu2 P4 C101 C102 -52.1(3) . . . . ?
Cu2 P4 C101 C106 72.9(5) . . . . ?
Cu2 P4 C107 C108 -174.51(18) . . . . ?
Cu2 P4 C107 C112 57.0(2) . . . . ?
P1 C21 C22 C23 168.35(18) . . . . ?
P1 C21 C26 C25 -171.74(18) . . . . ?
P1 C27 C28 C29 -175.61(18) . . . . ?
P1 C27 C32 C31 176.54(17) . . . . ?
P2 C41 C42 C43 176.99(19) . . . . ?
P2 C41 C46 C45 -175.25(19) . . . . ?
P2 C47 C48 C49 -166.4(2) . . . . ?
P2 C47 C52 C51 167.2(3) . . . . ?
P3 C81 C82 C83 166.95(18) . . . . ?
P3 C81 C86 C85 -169.78(19) . . . . ?
P3 C87 C88 C89 179.9(3) . . . . ?
P3 C87 C92 C91 -177.3(5) . . . . ?
P4 C101 C102 C103 179.2(3) . . . . ?
P4 C101 C106 C105 174.1(5) . . . . ?
P4 C101 C106 C16 -148.3(9) . . . . ?
P4 C107 C108 C109 171.3(2) . . . . ?
P4 C107 C112 C111 -168.6(2) . . . . ?
N1 C10 C11 C5 -2.2(4) . . . . ?
N1 C10 C11 C6 179.0(2) . . . . ?
N2 C70 C71 C65 -1.1(4) . . . . ?
N2 C70 C71 C66 -179.4(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C1 C13 N1 -178.1(2) . . . . ?
C2 C1 C13 C12 1.6(4) . . . . ?
C2 C1 C14 P1 -104.0(2) . . . . ?
C2 C3 C4 C12 0.8(4) . . . . ?
C3 C4 C12 C5 179.6(3) . . . . ?
C3 C4 C12 C13 -0.5(4) . . . . ?
C4 C12 C13 N1 179.0(2) . . . . ?
C4 C12 C13 C1 -0.7(4) . . . . ?
C5 C12 C13 N1 -1.2(4) . . . . ?
C5 C12 C13 C1 179.1(2) . . . . ?
C6 C7 C8 C9 -1.5(5) . . . . ?
C7 C6 C11 C5 -178.2(3) . . . . ?
C7 C6 C11 C10 0.7(4) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C7 C8 C9 C15 -179.8(3) . . . . ?
C8 C9 C10 N1 -179.6(3) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C8 C9 C15 P2 103.5(3) . . . . ?
C9 C10 C11 C5 177.4(2) . . . . ?
C9 C10 C11 C6 -1.5(4) . . . . ?
C10 N1 C13 C1 178.7(2) . . . . ?
C10 N1 C13 C12 -1.0(4) . . . . ?
C10 C9 C15 P2 -76.8(3) . . . . ?
C11 C5 C12 C4 -178.4(3) . . . . ?
C11 C5 C12 C13 1.7(4) . . . . ?
C11 C6 C7 C8 0.8(5) . . . . ?
C12 C5 C11 C6 178.7(3) . . . . ?
C12 C5 C11 C10 -0.1(4) . . . . ?
C13 N1 C10 C9 -176.8(2) . . . . ?
C13 N1 C10 C11 2.7(4) . . . . ?
C13 C1 C2 C3 -1.3(4) . . . . ?
C13 C1 C14 P1 75.4(3) . . . . ?
C14 P1 C21 C22 -166.24(17) . . . . ?
C14 P1 C21 C26 64.3(2) . . . . ?
C14 P1 C27 C28 -169.58(18) . . . . ?
C14 P1 C27 C32 68.25(18) . . . . ?
C14 C1 C2 C3 178.1(2) . . . . ?
C14 C1 C13 N1 2.5(3) . . . . ?
C14 C1 C13 C12 -177.8(2) . . . . ?
C15 P2 C41 C42 -168.18(19) . . . . ?
C15 P2 C41 C46 -44.2(2) . . . . ?
C15 P2 C47 C48 167.1(2) . . . . ?
C15 P2 C47 C52 -62.0(2) . . . . ?
C15 C9 C10 N1 0.8(4) . . . . ?
C15 C9 C10 C11 -178.7(2) . . . . ?
C21 P1 C14 C1 51.4(2) . . . . ?
C21 P1 C27 C28 -61.5(2) . . . . ?
C21 P1 C27 C32 176.31(16) . . . . ?
C21 C22 C23 C24 56.8(3) . . . . ?
C22 C21 C26 C25 58.1(3) . . . . ?
C22 C23 C24 C25 -54.0(3) . . . . ?
C23 C24 C25 C26 53.3(3) . . . . ?
C24 C25 C26 C21 -55.1(3) . . . . ?
C26 C21 C22 C23 -59.2(3) . . . . ?
C27 P1 C14 C1 161.82(18) . . . . ?
C27 P1 C21 C22 88.76(19) . . . . ?
C27 P1 C21 C26 -40.7(2) . . . . ?
C27 C28 C29 C30 56.7(3) . . . . ?
C28 C27 C32 C31 53.3(3) . . . . ?
C28 C29 C30 C31 -56.6(3) . . . . ?
C29 C30 C31 C32 55.3(3) . . . . ?
C30 C31 C32 C27 -54.5(3) . . . . ?
C32 C27 C28 C29 -54.0(3) . . . . ?
C41 P2 C15 C9 -166.96(19) . . . . ?
C41 P2 C47 C48 -85.9(2) . . . . ?
C41 P2 C47 C52 45.0(2) . . . . ?
C41 C42 C43 C44 -55.1(3) . . . . ?
C42 C41 C46 C45 -52.1(3) . . . . ?
C42 C43 C44 C45 56.2(3) . . . . ?
C43 C44 C45 C46 -56.2(3) . . . . ?
C44 C45 C46 C41 54.6(3) . . . . ?
C46 C41 C42 C43 52.4(3) . . . . ?
C47 P2 C15 C9 -56.5(2) . . . . ?
C47 P2 C41 C42 84.7(2) . . . . ?
C47 P2 C41 C46 -151.36(19) . . . . ?
C47 C48 C49 C50 -55.8(4) . . . . ?
C48 C47 C52 C51 -60.6(4) . . . . ?
C48 C49 C50 C51 53.3(4) . . . . ?
C49 C50 C51 C52 -53.1(4) . . . . ?
C50 C51 C52 C47 55.6(4) . . . . ?
C52 C47 C48 C49 60.4(3) . . . . ?
C61 C62 C63 C64 -0.1(4) . . . . ?
C62 C61 C73 N2 -177.9(2) . . . . ?
C62 C61 C73 C72 1.2(4) . . . . ?
C62 C61 C74 P3 -104.2(3) . . . . ?
C62 C63 C64 C72 0.8(4) . . . . ?
C63 C64 C72 C65 179.0(3) . . . . ?
C63 C64 C72 C73 -0.5(4) . . . . ?
C64 C72 C73 N2 178.6(2) . . . . ?
C64 C72 C73 C61 -0.5(4) . . . . ?
C65 C72 C73 N2 -0.9(4) . . . . ?
C65 C72 C73 C61 -180.0(2) . . . . ?
C66 C67 C68 C69 -1.0(5) . . . . ?
C67 C66 C71 C65 -176.8(3) . . . . ?
C67 C66 C71 C70 1.5(4) . . . . ?
C67 C68 C69 C70 1.7(4) . . . . ?
C67 C68 C69 C75 -179.9(3) . . . . ?
C68 C69 C70 N2 177.9(3) . . . . ?
C68 C69 C70 C71 -0.8(4) . . . . ?
C68 C69 C75 P4 105.6(3) . . . . ?
C69 C70 C71 C65 177.6(2) . . . . ?
C69 C70 C71 C66 -0.8(4) . . . . ?
C70 N2 C73 C61 178.0(2) . . . . ?
C70 N2 C73 C72 -1.1(4) . . . . ?
C70 C69 C75 P4 -76.0(3) . . . . ?
C71 C65 C72 C64 -177.5(3) . . . . ?
C71 C65 C72 C73 1.9(4) . . . . ?
C71 C66 C67 C68 -0.6(5) . . . . ?
C72 C65 C71 C66 177.4(3) . . . . ?
C72 C65 C71 C70 -1.0(4) . . . . ?
C73 N2 C70 C69 -176.6(2) . . . . ?
C73 N2 C70 C71 2.1(4) . . . . ?
C73 C61 C62 C63 -0.9(4) . . . . ?
C73 C61 C74 P3 75.2(3) . . . . ?
C74 P3 C81 C82 -166.61(19) . . . . ?
C74 P3 C81 C86 64.2(2) . . . . ?
C74 P3 C87 C88 177.6(3) . . . . ?
C74 P3 C87 C92 54.5(4) . . . . ?
C74 C61 C62 C63 178.5(3) . . . . ?
C74 C61 C73 N2 2.6(4) . . . . ?
C74 C61 C73 C72 -178.2(2) . . . . ?
C75 P4 C101 C102 -172.0(3) . . . . ?
C75 P4 C101 C106 -46.9(5) . . . . ?
C75 P4 C107 C108 -60.8(2) . . . . ?
C75 P4 C107 C112 170.8(2) . . . . ?
C75 C69 C70 N2 -0.5(4) . . . . ?
C75 C69 C70 C71 -179.2(2) . . . . ?
C81 P3 C74 C61 53.7(2) . . . . ?
C81 P3 C87 C88 -75.3(3) . . . . ?
C81 P3 C87 C92 161.6(4) . . . . ?
C81 C82 C83 C84 57.4(3) . . . . ?
C82 C81 C86 C85 59.7(3) . . . . ?
C82 C83 C84 C85 -54.5(3) . . . . ?
C83 C84 C85 C86 53.9(3) . . . . ?
C84 C85 C86 C81 -56.5(3) . . . . ?
C86 C81 C82 C83 -60.1(3) . . . . ?
C87 P3 C74 C61 162.6(2) . . . . ?
C87 P3 C81 C82 87.2(2) . . . . ?
C87 P3 C81 C86 -42.0(2) . . . . ?
C87 C88 C89 C90 54.3(5) . . . . ?
C88 C87 C92 C91 57.9(7) . . . . ?
C88 C89 C90 C91 -54.7(6) . . . . ?
C89 C90 C91 C92 57.5(7) . . . . ?
C90 C91 C92 C87 -59.9(8) . . . . ?
C92 C87 C88 C89 -55.4(5) . . . . ?
C101 P4 C75 C69 -167.0(2) . . . . ?
C101 P4 C107 C108 47.2(2) . . . . ?
C101 P4 C107 C112 -81.2(2) . . . . ?
C101 C102 C103 C104 -55.2(5) . . . . ?
C101 C106 C16 C104 -4.6(16) . . . . ?
C102 C101 C106 C105 -60.5(7) . . . . ?
C102 C101 C106 C16 -22.9(11) . . . . ?
C102 C103 C104 C105 63.3(5) . . . . ?
C102 C103 C104 C16 26.4(12) . . . . ?
C103 C104 C105 C106 -69.7(6) . . . . ?
C103 C104 C16 C106 2.5(16) . . . . ?
C104 C105 C106 C101 68.9(8) . . . . ?
C106 C101 C102 C103 53.2(5) . . . . ?
C107 P4 C75 C69 -56.6(2) . . . . ?
C107 P4 C101 C102 80.2(3) . . . . ?
C107 P4 C101 C106 -154.7(4) . . . . ?
C107 C108 C109 C110 56.8(4) . . . . ?
C108 C107 C112 C111 58.8(4) . . . . ?
C108 C109 C110 C111 -54.5(5) . . . . ?
C109 C110 C111 C112 55.1(5) . . . . ?
C110 C111 C112 C107 -57.6(4) . . . . ?
C112 C107 C108 C109 -58.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 -0.033 0.120 65.7 2.9 ?
2 0.250 0.033 0.880 65.7 3.0 ?
3 -0.250 0.467 0.380 65.7 3.2 ?
4 0.250 0.533 0.620 65.7 2.7 ?
5 0.207 0.693 0.982 28.0 0.0 ?
6 0.153 0.747 0.160 10.6 0.0 ?
7 0.293 0.193 0.518 28.0 0.0 ?
8 0.347 0.247 0.340 10.6 0.0 ?
9 0.707 0.807 0.482 28.0 0.0 ?
10 0.653 0.753 0.660 10.6 0.0 ?
11 0.793 0.307 0.018 28.0 0.0 ?
12 0.847 0.253 0.840 10.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.354
_oxdiff_exptl_absorpt_empirical_full_min 0.819

