# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_exp_2571
_database_code_depnum_ccdc_archive 'CCDC 1026345'

_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;


_audit_creation_date             2015-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H72 N4 O P4'
_chemical_formula_sum            'C53 H72 N4 O P4'
_chemical_formula_weight         905.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H10N2P2O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.86749(18)
_cell_length_b                   15.8674(3)
_cell_length_c                   18.6581(4)
_cell_angle_alpha                68.043(2)
_cell_angle_beta                 77.0428(17)
_cell_angle_gamma                73.5767(17)
_cell_volume                     2575.71(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27582
_cell_measurement_temperature    105(1)
_cell_measurement_theta_max      32.4140
_cell_measurement_theta_min      3.1650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82945
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.569
_diffrn_reflns_theta_min         2.843
_diffrn_ambient_temperature      105(1)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -78.00  -38.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3865  125.0000 -155.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega  -74.00  -46.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3865  179.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -95.00  -39.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3865  -57.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00   68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553  -99.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
  5 omega  -16.00   68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553  -99.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega  -43.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553  -19.0000  150.0000 114

#__ type_ start__ end____ width___ exp.time_
  7 omega    9.00   96.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553   57.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
  8 omega -103.00  -34.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3865 -179.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
  9 omega    6.00   96.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553   57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 10 omega  -42.00   48.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553  -57.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega   -3.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553   77.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
 12 omega   -3.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553   77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
 13 omega    6.00   96.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553   57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 14 omega -103.00  -34.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3865 -179.0000   90.0000 69

#__ type_ start__ end____ width___ exp.time_
 15 omega -103.00  -34.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3865 -179.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
 16 omega  -46.00   52.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553  -38.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
 17 omega   -3.00   22.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553   77.0000  -90.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0058878000
_diffrn_orient_matrix_UB_12      -0.0050683000
_diffrn_orient_matrix_UB_13      0.0399218000
_diffrn_orient_matrix_UB_21      -0.0049990000
_diffrn_orient_matrix_UB_22      0.0484756000
_diffrn_orient_matrix_UB_23      -0.0103474000
_diffrn_orient_matrix_UB_31      -0.0752185000
_diffrn_orient_matrix_UB_32      0.0081047000
_diffrn_orient_matrix_UB_33      0.0031009000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15657
_reflns_number_total             17517
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         17517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.080
_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)+(0.0623P)²+1.1412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C38(H38A,H38B,H38C), C7(H7A,H7B,H7C),
 C12(H12A,H12B,H12C), C26(H26A,H26B,H26C), C51(H51A,H51B,H51C), C21(H21A,H21B,
 H21C), C24(H24A,H24B,H24C), C53(H53A,H53B,H53C), C39(H39A,H39B,H39C), C36(H36A,
 H36B,H36C), C23(H23A,H23B,H23C), C41(H41A,H41B,H41C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.36543(3) 0.95428(2) 0.26872(2) 0.01137(6) Uani 1 1 d . . . . .
P3 P 0.69526(3) 0.81829(2) 0.23809(2) 0.01976(7) Uani 1 1 d . . . . .
P4 P 0.77462(3) 0.79971(2) 0.12320(2) 0.01827(7) Uani 1 1 d . . . . .
P2 P 0.61686(4) 0.92582(2) 0.13113(2) 0.01947(7) Uani 1 1 d . . . . .
O1 O 0.39408(9) 0.85523(6) 0.24819(5) 0.01532(16) Uani 1 1 d . . . . .
N3 N 0.65824(11) 0.73532(7) 0.12852(6) 0.01629(18) Uani 1 1 d . . . . .
N1 N 0.37730(10) 0.91214(7) 0.36616(5) 0.01409(17) Uani 1 1 d . . . . .
N2 N 0.18495(10) 0.97680(7) 0.28858(6) 0.01332(17) Uani 1 1 d . . . . .
N4 N 0.36408(12) 0.65079(7) 0.22185(6) 0.0190(2) Uani 1 1 d . . . . .
C29 C 0.46944(13) 0.67518(8) 0.22919(7) 0.0161(2) Uani 1 1 d . . . . .
C15 C 0.09524(12) 1.05652(8) 0.24011(7) 0.0152(2) Uani 1 1 d . . . . .
C28 C 0.51615(12) 0.75943(8) 0.16864(7) 0.01426(19) Uani 1 1 d . . . . .
C1 C 0.50964(12) 0.88516(8) 0.39701(7) 0.0149(2) Uani 1 1 d . . . . .
C20 C 0.06011(13) 1.05228(9) 0.17287(7) 0.0179(2) Uani 1 1 d . . . . .
C42 C 0.70020(12) 0.66214(8) 0.09568(7) 0.0159(2) Uani 1 1 d . . . . .
C2 C 0.56396(14) 0.79049(9) 0.43739(7) 0.0186(2) Uani 1 1 d . . . . .
C14 C 0.13865(13) 0.93402(8) 0.36844(7) 0.0166(2) Uani 1 1 d . . . . .
C27 C 0.52293(12) 0.83187(8) 0.20245(7) 0.01386(19) Uani 1 1 d . . . . .
C25 C 0.11383(14) 0.96637(9) 0.14825(7) 0.0200(2) Uani 1 1 d . . . . .
C13 C 0.24623(13) 0.89724(9) 0.41125(7) 0.0171(2) Uani 1 1 d . . . . .
C6 C 0.58591(13) 0.95369(9) 0.38378(7) 0.0173(2) Uani 1 1 d . . . . .
C16 C 0.04615(13) 1.13805(9) 0.26092(8) 0.0204(2) Uani 1 1 d . . . . .
C11 C 0.53353(14) 1.05684(9) 0.34083(8) 0.0192(2) Uani 1 1 d . . . . .
C33 C 0.19092(16) 0.42343(10) 0.37080(8) 0.0256(3) Uani 1 1 d . . . . .
C43 C 0.65539(14) 0.67741(9) 0.02469(7) 0.0205(2) Uani 1 1 d . . . . .
C31 C 0.21975(14) 0.57959(9) 0.34346(7) 0.0196(2) Uani 1 1 d . . . . .
C30 C 0.31752(13) 0.57080(8) 0.27768(7) 0.0183(2) Uani 1 1 d . . . . .
C37 C 0.17493(15) 0.67072(10) 0.36039(8) 0.0240(3) Uani 1 1 d . . . . .
C32 C 0.15640(16) 0.50452(10) 0.38893(8) 0.0240(3) Uani 1 1 d . . . . .
C35 C 0.35808(14) 0.48711(9) 0.26039(8) 0.0211(2) Uani 1 1 d . . . . .
C34 C 0.29282(15) 0.41435(9) 0.30839(9) 0.0236(3) Uani 1 1 d . . . . .
C22 C 0.08906(15) 1.14647(9) 0.33069(8) 0.0221(2) Uani 1 1 d . . . . .
C47 C 0.78886(14) 0.57743(9) 0.13410(8) 0.0219(2) Uani 1 1 d . . . . .
C52 C 0.56747(16) 0.77038(10) -0.02010(8) 0.0237(3) Uani 1 1 d . . . . .
C8 C 0.48682(16) 0.71354(9) 0.45302(8) 0.0231(2) Uani 1 1 d . . . . .
C3 C 0.69482(15) 0.76658(10) 0.46455(8) 0.0250(3) Uani 1 1 d . . . . .
C19 C -0.02546(16) 1.13157(10) 0.12622(9) 0.0275(3) Uani 1 1 d . . . . .
C10 C 0.62667(17) 1.08836(11) 0.26219(9) 0.0282(3) Uani 1 1 d . . . . .
H10A H 0.7226 1.0799 0.2708 0.042 Uiso 1 1 calc GR . . . .
H10B H 0.5898 1.1530 0.2352 0.042 Uiso 1 1 calc GR . . . .
H10C H 0.6258 1.0519 0.2313 0.042 Uiso 1 1 calc GR . . . .
C5 C 0.71775(14) 0.92516(10) 0.41105(9) 0.0248(3) Uani 1 1 d . . . . .
C17 C -0.04198(17) 1.21415(10) 0.21334(10) 0.0301(3) Uani 1 1 d . . . . .
C49 C 0.84058(17) 0.56033(11) 0.21022(9) 0.0289(3) Uani 1 1 d . . . . .
C40 C 0.45961(16) 0.48007(10) 0.18752(10) 0.0297(3) Uani 1 1 d . . . . .
C4 C 0.77176(15) 0.83259(11) 0.45135(9) 0.0283(3) Uani 1 1 d . . . . .
C44 C 0.69911(18) 0.60515(11) -0.00652(9) 0.0290(3) Uani 1 1 d . . . . .
C46 C 0.83267(17) 0.50829(10) 0.09916(10) 0.0294(3) Uani 1 1 d . . . . .
C9 C 0.42559(18) 0.67879(12) 0.53958(9) 0.0323(3) Uani 1 1 d . . . . .
H9A H 0.5021 0.6527 0.5709 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.3742 0.6320 0.5481 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.3622 0.7300 0.5539 0.048 Uiso 1 1 calc GR . . . .
C38 C 0.12946(18) 0.65742(12) 0.44727(9) 0.0312(3) Uani 1 1 d . . . . .
H38A H 0.0402 0.6384 0.4638 0.047 Uiso 1 1 calc GR . . . .
H38B H 0.1190 0.7151 0.4558 0.047 Uiso 1 1 calc GR . . . .
H38C H 0.2007 0.6105 0.4767 0.047 Uiso 1 1 calc GR . . . .
C7 C 0.5848(2) 0.63097(10) 0.42977(10) 0.0341(3) Uani 1 1 d . . . . .
H7A H 0.6338 0.6536 0.3781 0.051 Uiso 1 1 calc GR . . . .
H7B H 0.5288 0.5898 0.4309 0.051 Uiso 1 1 calc GR . . . .
H7C H 0.6532 0.5979 0.4658 0.051 Uiso 1 1 calc GR . . . .
C45 C 0.78769(18) 0.52166(11) 0.03014(10) 0.0319(3) Uani 1 1 d . . . . .
C12 C 0.52953(18) 1.11662(11) 0.38998(9) 0.0298(3) Uani 1 1 d . . . . .
H12A H 0.4727 1.0954 0.4395 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.4886 1.1805 0.3632 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.6247 1.1113 0.3981 0.045 Uiso 1 1 calc GR . . . .
C26 C -0.0058(2) 0.93692(13) 0.13090(12) 0.0396(4) Uani 1 1 d . . . . .
H26A H -0.0769 0.9263 0.1759 0.059 Uiso 1 1 calc GR . . . .
H26B H 0.0319 0.8806 0.1183 0.059 Uiso 1 1 calc GR . . . .
H26C H -0.0481 0.9852 0.0876 0.059 Uiso 1 1 calc GR . . . .
C51 C 0.41566(18) 0.76472(12) -0.02002(11) 0.0359(3) Uani 1 1 d . . . . .
H51A H 0.4182 0.7215 -0.0453 0.054 Uiso 1 1 calc GR . . . .
H51B H 0.3630 0.8251 -0.0475 0.054 Uiso 1 1 calc GR . . . .
H51C H 0.3703 0.7440 0.0328 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.16217(18) 1.22764(11) 0.30752(10) 0.0311(3) Uani 1 1 d . . . . .
H21A H 0.2432 1.2206 0.2689 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.1930 1.2281 0.3526 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.0963 1.2852 0.2865 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.22961(18) 0.98280(12) 0.07747(9) 0.0330(3) Uani 1 1 d . . . . .
H24A H 0.1896 1.0322 0.0340 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.2662 0.9269 0.0643 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.3055 0.9996 0.0898 0.049 Uiso 1 1 calc GR . . . .
C18 C -0.07659(18) 1.21117(11) 0.14667(10) 0.0340(3) Uani 1 1 d . . . . .
C53 C 0.6399(2) 0.80748(12) -0.10370(9) 0.0369(4) Uani 1 1 d . . . . .
H53A H 0.7349 0.8110 -0.1028 0.055 Uiso 1 1 calc GR . . . .
H53B H 0.5865 0.8684 -0.1295 0.055 Uiso 1 1 calc GR . . . .
H53C H 0.6436 0.7663 -0.1312 0.055 Uiso 1 1 calc GR . . . .
C39 C 0.3764(2) 0.52188(14) 0.11725(10) 0.0402(4) Uani 1 1 d . . . . .
H39A H 0.3085 0.4855 0.1243 0.060 Uiso 1 1 calc GR . . . .
H39B H 0.4415 0.5215 0.0706 0.060 Uiso 1 1 calc GR . . . .
H39C H 0.3272 0.5848 0.1129 0.060 Uiso 1 1 calc GR . . . .
C36 C 0.0571(2) 0.73669(11) 0.31244(10) 0.0376(4) Uani 1 1 d . . . . .
H36A H 0.0897 0.7461 0.2581 0.056 Uiso 1 1 calc GR . . . .
H36B H 0.0327 0.7954 0.3212 0.056 Uiso 1 1 calc GR . . . .
H36C H -0.0254 0.7101 0.3278 0.056 Uiso 1 1 calc GR . . . .
C23 C -0.03895(19) 1.15527(15) 0.39332(11) 0.0397(4) Uani 1 1 d . . . . .
H23A H -0.1089 1.2106 0.3723 0.060 Uiso 1 1 calc GR . . . .
H23B H -0.0083 1.1590 0.4372 0.060 Uiso 1 1 calc GR . . . .
H23C H -0.0799 1.1018 0.4097 0.060 Uiso 1 1 calc GR . . . .
C41 C 0.5419(2) 0.38096(13) 0.19419(16) 0.0548(6) Uani 1 1 d . . . . .
H41A H 0.5873 0.3540 0.2406 0.082 Uiso 1 1 calc GR . . . .
H41B H 0.6130 0.3821 0.1495 0.082 Uiso 1 1 calc GR . . . .
H41C H 0.4773 0.3443 0.1967 0.082 Uiso 1 1 calc GR . . . .
C48 C 0.8034(2) 0.47305(13) 0.27487(11) 0.0420(4) Uani 1 1 d . . . . .
C50 C 1.0003(2) 0.55601(16) 0.19713(14) 0.0495(5) Uani 1 1 d . . . . .
H50A H 1.0513 0.5018 0.1834 0.074 Uiso 1 1 calc GR . . . .
H50B H 1.0293 0.5527 0.2441 0.074 Uiso 1 1 calc GR . . . .
H50C H 1.0208 0.6108 0.1557 0.074 Uiso 1 1 calc GR . . . .
H25 H 0.1509(19) 0.9167(13) 0.1897(11) 0.025(4) Uiso 1 1 d . . . . .
H11 H 0.4385(18) 1.0681(11) 0.3299(10) 0.016(4) Uiso 1 1 d . . . . .
H28 H 0.4425(18) 0.7907(11) 0.1319(10) 0.017(4) Uiso 1 1 d . . . . .
H29 H 0.5273(19) 0.6370(13) 0.2748(11) 0.024(4) Uiso 1 1 d . . . . .
H14 H 0.0410(19) 0.9345(12) 0.3848(10) 0.022(4) Uiso 1 1 d . . . . .
H5 H 0.7689(19) 0.9710(13) 0.4014(10) 0.023(4) Uiso 1 1 d . . . . .
H22 H 0.1558(19) 1.0934(13) 0.3525(11) 0.024(4) Uiso 1 1 d . . . . .
H52 H 0.5614(19) 0.8152(13) 0.0072(11) 0.025(4) Uiso 1 1 d . . . . .
H49 H 0.794(2) 0.6136(15) 0.2283(12) 0.036(5) Uiso 1 1 d . . . . .
H40 H 0.5306(19) 0.5167(12) 0.1795(10) 0.023(4) Uiso 1 1 d . . . . .
H8 H 0.4141(19) 0.7377(12) 0.4226(11) 0.023(4) Uiso 1 1 d . . . . .
H13 H 0.240(2) 0.8669(14) 0.4643(12) 0.031(5) Uiso 1 1 d . . . . .
H46 H 0.900(2) 0.4535(15) 0.1226(12) 0.037(5) Uiso 1 1 d . . . . .
H19 H -0.047(2) 1.1298(13) 0.0787(11) 0.028(5) Uiso 1 1 d . . . . .
H37 H 0.258(2) 0.6999(13) 0.3461(11) 0.026(4) Uiso 1 1 d . . . . .
H32 H 0.084(2) 0.5114(14) 0.4352(12) 0.035(5) Uiso 1 1 d . . . . .
H45 H 0.824(2) 0.4763(16) 0.0058(13) 0.044(6) Uiso 1 1 d . . . . .
H3 H 0.733(2) 0.7015(13) 0.4944(11) 0.026(4) Uiso 1 1 d . . . . .
H18 H -0.130(2) 1.2618(16) 0.1130(14) 0.048(6) Uiso 1 1 d . . . . .
H44 H 0.664(2) 0.6164(16) -0.0564(14) 0.046(6) Uiso 1 1 d . . . . .
H34 H 0.316(2) 0.3566(15) 0.2990(12) 0.038(5) Uiso 1 1 d . . . . .
H4 H 0.861(2) 0.8160(15) 0.4690(12) 0.039(5) Uiso 1 1 d . . . . .
H33 H 0.142(2) 0.3762(15) 0.4000(12) 0.037(5) Uiso 1 1 d . . . . .
H17 H -0.076(2) 1.2685(16) 0.2277(13) 0.044(6) Uiso 1 1 d . . . . .
H48A H 0.839(3) 0.4639(16) 0.3252(14) 0.050(6) Uiso 1 1 d . . . . .
H48B H 0.697(3) 0.4745(15) 0.2842(13) 0.043(6) Uiso 1 1 d . . . . .
H48C H 0.852(3) 0.4175(18) 0.2582(14) 0.055(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.6872(9) . ?
P1 N1 1.7054(10) . ?
P1 N2 1.6970(10) . ?
P3 P4 2.2102(5) . ?
P3 P2 2.2118(5) . ?
P3 C27 1.8901(12) . ?
P4 P2 2.1924(5) . ?
P4 N3 1.7055(11) . ?
P2 C27 1.8966(11) . ?
O1 C27 1.4020(13) . ?
N3 C28 1.4535(15) . ?
N3 C42 1.4289(14) . ?
N1 C1 1.4341(15) . ?
N1 C13 1.4045(15) . ?
N2 C15 1.4394(15) . ?
N2 C14 1.4154(15) . ?
N4 C29 1.2572(16) . ?
N4 C30 1.4260(16) . ?
C29 C28 1.5038(16) . ?
C15 C20 1.4036(17) . ?
C15 C16 1.4128(16) . ?
C28 C27 1.5259(15) . ?
C1 C2 1.4110(17) . ?
C1 C6 1.4101(17) . ?
C20 C25 1.5167(18) . ?
C20 C19 1.4012(18) . ?
C42 C43 1.4039(17) . ?
C42 C47 1.4077(17) . ?
C2 C8 1.5215(19) . ?
C2 C3 1.3931(18) . ?
C14 C13 1.3367(17) . ?
C25 C26 1.521(2) . ?
C25 C24 1.533(2) . ?
C6 C11 1.5214(18) . ?
C6 C5 1.3956(17) . ?
C16 C22 1.5169(19) . ?
C16 C17 1.3976(19) . ?
C11 C10 1.5344(19) . ?
C11 C12 1.5347(18) . ?
C33 C32 1.383(2) . ?
C33 C34 1.381(2) . ?
C43 C52 1.5188(19) . ?
C43 C44 1.3952(18) . ?
C31 C30 1.4062(18) . ?
C31 C37 1.5178(18) . ?
C31 C32 1.3988(18) . ?
C30 C35 1.4105(17) . ?
C37 C38 1.531(2) . ?
C37 C36 1.525(2) . ?
C35 C34 1.3923(18) . ?
C35 C40 1.518(2) . ?
C22 C21 1.528(2) . ?
C22 C23 1.530(2) . ?
C47 C49 1.520(2) . ?
C47 C46 1.3986(19) . ?
C52 C51 1.525(2) . ?
C52 C53 1.530(2) . ?
C8 C9 1.537(2) . ?
C8 C7 1.537(2) . ?
C3 C4 1.381(2) . ?
C19 C18 1.382(2) . ?
C5 C4 1.385(2) . ?
C17 C18 1.382(2) . ?
C49 C48 1.532(2) . ?
C49 C50 1.526(2) . ?
C40 C39 1.535(3) . ?
C40 C41 1.525(2) . ?
C44 C45 1.387(2) . ?
C46 C45 1.378(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 N1 101.74(5) . . ?
O1 P1 N2 99.64(5) . . ?
N2 P1 N1 89.82(5) . . ?
P4 P3 P2 59.444(15) . . ?
C27 P3 P4 78.67(4) . . ?
C27 P3 P2 54.40(4) . . ?
P2 P4 P3 60.314(15) . . ?
N3 P4 P3 96.64(4) . . ?
N3 P4 P2 97.64(4) . . ?
P4 P2 P3 60.241(15) . . ?
C27 P2 P3 54.13(4) . . ?
C27 P2 P4 78.99(4) . . ?
C27 O1 P1 116.77(7) . . ?
C28 N3 P4 115.80(8) . . ?
C42 N3 P4 121.28(8) . . ?
C42 N3 C28 122.92(9) . . ?
C1 N1 P1 123.14(8) . . ?
C13 N1 P1 111.99(8) . . ?
C13 N1 C1 124.48(10) . . ?
C15 N2 P1 122.40(8) . . ?
C14 N2 P1 111.78(8) . . ?
C14 N2 C15 121.48(9) . . ?
C29 N4 C30 121.44(11) . . ?
N4 C29 C28 119.85(11) . . ?
C20 C15 N2 119.60(10) . . ?
C20 C15 C16 121.44(11) . . ?
C16 C15 N2 118.95(11) . . ?
N3 C28 C29 111.91(10) . . ?
N3 C28 C27 105.55(9) . . ?
C29 C28 C27 113.30(9) . . ?
C2 C1 N1 119.72(11) . . ?
C6 C1 N1 119.12(10) . . ?
C6 C1 C2 121.12(11) . . ?
C15 C20 C25 122.55(11) . . ?
C19 C20 C15 118.21(12) . . ?
C19 C20 C25 119.23(12) . . ?
C43 C42 N3 119.18(11) . . ?
C43 C42 C47 121.56(11) . . ?
C47 C42 N3 119.24(11) . . ?
C1 C2 C8 123.43(11) . . ?
C3 C2 C1 118.09(12) . . ?
C3 C2 C8 118.48(12) . . ?
C13 C14 N2 112.30(10) . . ?
P3 C27 P2 71.48(4) . . ?
O1 C27 P3 118.38(8) . . ?
O1 C27 P2 120.56(8) . . ?
O1 C27 C28 110.82(9) . . ?
C28 C27 P3 117.23(8) . . ?
C28 C27 P2 113.55(8) . . ?
C20 C25 C26 112.24(12) . . ?
C20 C25 C24 110.36(11) . . ?
C26 C25 C24 110.46(13) . . ?
C14 C13 N1 112.09(10) . . ?
C1 C6 C11 123.83(11) . . ?
C5 C6 C1 118.11(12) . . ?
C5 C6 C11 118.05(11) . . ?
C15 C16 C22 122.60(11) . . ?
C17 C16 C15 117.83(13) . . ?
C17 C16 C22 119.55(12) . . ?
C6 C11 C10 110.79(11) . . ?
C6 C11 C12 111.59(11) . . ?
C10 C11 C12 110.22(11) . . ?
C34 C33 C32 120.03(12) . . ?
C42 C43 C52 122.26(11) . . ?
C44 C43 C42 118.03(12) . . ?
C44 C43 C52 119.66(12) . . ?
C30 C31 C37 120.84(11) . . ?
C32 C31 C30 117.91(12) . . ?
C32 C31 C37 121.05(12) . . ?
C31 C30 N4 119.68(11) . . ?
C31 C30 C35 121.47(11) . . ?
C35 C30 N4 118.41(11) . . ?
C31 C37 C38 112.98(12) . . ?
C31 C37 C36 109.82(12) . . ?
C36 C37 C38 111.08(13) . . ?
C33 C32 C31 121.13(13) . . ?
C30 C35 C40 120.70(12) . . ?
C34 C35 C30 117.91(12) . . ?
C34 C35 C40 121.16(12) . . ?
C33 C34 C35 121.40(13) . . ?
C16 C22 C21 112.07(12) . . ?
C16 C22 C23 111.29(12) . . ?
C21 C22 C23 110.44(12) . . ?
C42 C47 C49 122.27(12) . . ?
C46 C47 C42 118.02(13) . . ?
C46 C47 C49 119.69(13) . . ?
C43 C52 C51 112.12(12) . . ?
C43 C52 C53 110.95(12) . . ?
C51 C52 C53 110.45(13) . . ?
C2 C8 C9 110.50(11) . . ?
C2 C8 C7 112.05(13) . . ?
C7 C8 C9 109.35(12) . . ?
C4 C3 C2 121.58(13) . . ?
C18 C19 C20 120.98(14) . . ?
C4 C5 C6 121.36(13) . . ?
C18 C17 C16 121.31(14) . . ?
C47 C49 C48 112.55(14) . . ?
C47 C49 C50 110.38(14) . . ?
C50 C49 C48 111.24(15) . . ?
C35 C40 C39 109.38(13) . . ?
C35 C40 C41 113.52(15) . . ?
C41 C40 C39 110.39(16) . . ?
C3 C4 C5 119.72(13) . . ?
C45 C44 C43 121.12(14) . . ?
C45 C46 C47 121.09(14) . . ?
C46 C45 C44 120.15(13) . . ?
C19 C18 C17 120.18(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_p_pco_01
_database_code_depnum_ccdc_archive 'CCDC 1026346'
_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;





_audit_creation_date             2015-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H36 N2 O P2'
_chemical_formula_sum            'C27 H36 N2 O P2'
_chemical_formula_weight         466.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5186(12)
_cell_length_b                   12.9781(15)
_cell_length_c                   21.293(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.781(4)
_cell_angle_gamma                90
_cell_volume                     2617.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.5161
_cell_measurement_theta_min      2.1650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.129
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35771
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.601
_diffrn_reflns_theta_min         2.482
_diffrn_ambient_temperature      100.4
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6614
_reflns_number_total             7819
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7819
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+0.9607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 P1, P2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.00005
;
_atom_sites_solution_hydrogens   difmap
_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
P2 P 0.33538(3) 0.60037(2) 0.67198(2) 0.01541(7) Uani 1 1 d . U . . .
P1 P 0.40912(3) 0.57320(3) 0.56669(2) 0.02473(8) Uani 1 1 d . U . . .
N1 N 0.18590(9) 0.52879(7) 0.67018(4) 0.01578(17) Uani 1 1 d . . . . .
N2 N 0.23426(9) 0.70759(7) 0.66125(4) 0.01605(17) Uani 1 1 d . . . . .
C9 C 0.09116(11) 0.68572(9) 0.64485(5) 0.0183(2) Uani 1 1 d . . . . .
C10 C 0.29039(10) 0.81040(8) 0.66816(5) 0.01688(19) Uani 1 1 d . . . . .
C7 C 0.20574(10) 0.38665(9) 0.74675(5) 0.0178(2) Uani 1 1 d . . . . .
C8 C 0.06357(11) 0.58525(9) 0.64950(5) 0.0181(2) Uani 1 1 d . . . . .
O1 O 0.68742(10) 0.58474(10) 0.62464(5) 0.0454(3) Uani 1 1 d . . . . .
C15 C 0.33767(11) 0.84491(9) 0.72938(5) 0.0198(2) Uani 1 1 d . . . . .
C11 C 0.29514(11) 0.87376(9) 0.61490(5) 0.0194(2) Uani 1 1 d . . . . .
C2 C 0.18376(10) 0.41982(8) 0.68337(5) 0.01628(19) Uani 1 1 d . . . . .
C14 C 0.39018(13) 0.94483(10) 0.73592(6) 0.0246(2) Uani 1 1 d . . . . .
C6 C 0.20449(11) 0.28092(9) 0.75828(6) 0.0225(2) Uani 1 1 d . . . . .
C3 C 0.15801(11) 0.34965(9) 0.63313(5) 0.0189(2) Uani 1 1 d . . . . .
C19 C 0.22258(13) 0.46248(10) 0.80140(5) 0.0229(2) Uani 1 1 d . . . . .
C16 C 0.13128(13) 0.38345(10) 0.56476(5) 0.0251(2) Uani 1 1 d . . . . .
C12 C 0.34630(12) 0.97405(9) 0.62444(6) 0.0242(2) Uani 1 1 d . . . . .
C22 C 0.24685(13) 0.83865(10) 0.54828(5) 0.0250(2) Uani 1 1 d . . . . .
C13 C 0.39419(12) 1.00909(9) 0.68428(6) 0.0254(2) Uani 1 1 d . . . . .
C1 C 0.57201(13) 0.58002(10) 0.60009(6) 0.0270(2) Uani 1 1 d . . . . .
C5 C 0.17854(12) 0.21085(9) 0.70958(6) 0.0247(2) Uani 1 1 d . . . . .
C25 C 0.32533(13) 0.78027(10) 0.78791(5) 0.0235(2) Uani 1 1 d . . . . .
C4 C 0.15473(12) 0.24478(9) 0.64786(6) 0.0233(2) Uani 1 1 d . . . . .
C26 C 0.45349(14) 0.78920(12) 0.83644(7) 0.0314(3) Uani 1 1 d . . . . .
C21 C 0.28676(15) 0.41467(12) 0.86353(6) 0.0309(3) Uani 1 1 d . . . . .
C24 C 0.11652(17) 0.90037(12) 0.52161(8) 0.0384(3) Uani 1 1 d . . . . .
C23 C 0.36570(18) 0.84825(13) 0.50529(7) 0.0365(3) Uani 1 1 d . . . . .
C20 C 0.08028(17) 0.51152(14) 0.81088(7) 0.0389(3) Uani 1 1 d . . . . .
C17 C -0.02571(15) 0.37487(12) 0.54069(6) 0.0323(3) Uani 1 1 d . . . . .
C18 C 0.22109(18) 0.32261(13) 0.52180(7) 0.0392(3) Uani 1 1 d . . . . .
C27 C 0.19179(16) 0.8117(2) 0.81756(8) 0.0552(6) Uani 1 1 d . . . . .
H16 H 0.1567(14) 0.4567(11) 0.5621(6) 0.019(3) Uiso 1 1 d . . . . .
H22 H 0.2205(15) 0.7680(12) 0.5499(7) 0.022(3) Uiso 1 1 d . . . . .
H6 H 0.2201(17) 0.2565(13) 0.8015(8) 0.032(4) Uiso 1 1 d . . . . .
H19 H 0.2859(15) 0.5169(12) 0.7923(7) 0.025(4) Uiso 1 1 d . . . . .
H9 H 0.0288(15) 0.7392(11) 0.6334(7) 0.021(3) Uiso 1 1 d . . . . .
H8 H -0.0254(15) 0.5513(11) 0.6428(7) 0.022(3) Uiso 1 1 d . . . . .
H13 H 0.4302(16) 1.0785(12) 0.6896(7) 0.027(4) Uiso 1 1 d . . . . .
H14 H 0.4245(17) 0.9716(13) 0.7763(8) 0.038(4) Uiso 1 1 d . . . . .
H26A H 0.4488(17) 0.7374(13) 0.8698(8) 0.035(4) Uiso 1 1 d . . . . .
H17A H -0.0865(17) 0.4198(13) 0.5653(8) 0.034(4) Uiso 1 1 d . . . . .
H18A H 0.322(2) 0.3264(14) 0.5360(8) 0.042(5) Uiso 1 1 d . . . . .
H17B H -0.0400(19) 0.3927(14) 0.4970(9) 0.045(5) Uiso 1 1 d . . . . .
H5 H 0.1768(16) 0.1389(13) 0.7198(7) 0.030(4) Uiso 1 1 d . . . . .
H23A H 0.3911(19) 0.9203(15) 0.4992(8) 0.045(5) Uiso 1 1 d . . . . .
H25 H 0.3200(18) 0.7110(14) 0.7765(8) 0.037(4) Uiso 1 1 d . . . . .
H4 H 0.1380(16) 0.1937(12) 0.6156(7) 0.027(4) Uiso 1 1 d . . . . .
H12 H 0.3502(16) 1.0181(12) 0.5892(7) 0.029(4) Uiso 1 1 d . . . . .
H18B H 0.1916(19) 0.2503(15) 0.5205(8) 0.043(5) Uiso 1 1 d . . . . .
H20A H 0.043(2) 0.5493(16) 0.7738(9) 0.052(5) Uiso 1 1 d . . . . .
H21A H 0.3076(19) 0.4690(14) 0.8959(8) 0.043(5) Uiso 1 1 d . . . . .
H23B H 0.448(2) 0.8103(14) 0.5214(9) 0.044(5) Uiso 1 1 d . . . . .
H20B H 0.0100(19) 0.4603(15) 0.8220(8) 0.042(5) Uiso 1 1 d . . . . .
H17C H -0.0597(18) 0.3041(14) 0.5452(8) 0.040(4) Uiso 1 1 d . . . . .
H24A H 0.0874(19) 0.8786(14) 0.4786(9) 0.046(5) Uiso 1 1 d . . . . .
H20C H 0.090(2) 0.5600(16) 0.8472(9) 0.051(5) Uiso 1 1 d . . . . .
H26B H 0.457(2) 0.8586(17) 0.8561(9) 0.054(5) Uiso 1 1 d . . . . .
H21B H 0.3795(18) 0.3766(13) 0.8587(8) 0.037(4) Uiso 1 1 d . . . . .
H18C H 0.2067(18) 0.3524(14) 0.4780(9) 0.042(5) Uiso 1 1 d . . . . .
H21C H 0.2210(18) 0.3661(14) 0.8824(8) 0.041(5) Uiso 1 1 d . . . . .
H26C H 0.539(2) 0.7799(17) 0.8159(10) 0.064(6) Uiso 1 1 d . . . . .
H24B H 0.1374(19) 0.9748(15) 0.5198(8) 0.045(5) Uiso 1 1 d . . . . .
H24C H 0.038(2) 0.8908(15) 0.5463(9) 0.048(5) Uiso 1 1 d . . . . .
H23C H 0.332(2) 0.8221(16) 0.4641(10) 0.057(6) Uiso 1 1 d . . . . .
H27A H 0.113(3) 0.8036(19) 0.7896(12) 0.083(8) Uiso 1 1 d . . . . .
H27B H 0.179(2) 0.7682(17) 0.8540(10) 0.062(6) Uiso 1 1 d . . . . .
H27C H 0.198(3) 0.889(3) 0.8307(16) 0.127(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 P1 2.4414(5) . ?
P2 N1 1.6965(9) . ?
P2 N2 1.6943(9) . ?
P1 C1 1.6418(13) . ?
N1 C8 1.4084(13) . ?
N1 C2 1.4424(14) . ?
N2 C9 1.4007(13) . ?
N2 C10 1.4393(13) . ?
C9 C8 1.3357(16) . ?
C10 C15 1.4086(15) . ?
C10 C11 1.4052(15) . ?
C7 C2 1.4119(14) . ?
C7 C6 1.3943(16) . ?
C7 C19 1.5200(16) . ?
O1 C1 1.1696(16) . ?
C15 C14 1.3917(16) . ?
C15 C25 1.5168(16) . ?
C11 C12 1.3974(16) . ?
C11 C22 1.5165(16) . ?
C2 C3 1.4074(15) . ?
C14 C13 1.3835(18) . ?
C6 C5 1.3828(18) . ?
C3 C16 1.5172(16) . ?
C3 C4 1.3977(17) . ?
C19 C21 1.5315(17) . ?
C19 C20 1.5282(18) . ?
C16 C17 1.5341(18) . ?
C16 C18 1.5326(19) . ?
C12 C13 1.3861(17) . ?
C22 C24 1.5366(18) . ?
C22 C23 1.5303(19) . ?
C5 C4 1.3828(18) . ?
C25 C26 1.5216(18) . ?
C25 C27 1.530(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P2 P1 102.60(3) . . ?
N2 P2 P1 101.93(3) . . ?
N2 P2 N1 89.02(4) . . ?
C1 P1 P2 86.61(4) . . ?
C8 N1 P2 112.78(7) . . ?
C8 N1 C2 122.93(9) . . ?
C2 N1 P2 124.11(7) . . ?
C9 N2 P2 113.09(7) . . ?
C9 N2 C10 123.71(9) . . ?
C10 N2 P2 123.20(7) . . ?
C8 C9 N2 111.89(9) . . ?
C15 C10 N2 118.05(9) . . ?
C11 C10 N2 120.12(9) . . ?
C11 C10 C15 121.83(10) . . ?
C2 C7 C19 121.89(10) . . ?
C6 C7 C2 117.73(10) . . ?
C6 C7 C19 120.30(10) . . ?
C9 C8 N1 111.63(9) . . ?
C10 C15 C25 122.72(10) . . ?
C14 C15 C10 117.84(10) . . ?
C14 C15 C25 119.34(10) . . ?
C10 C11 C22 123.21(10) . . ?
C12 C11 C10 117.83(10) . . ?
C12 C11 C22 118.96(10) . . ?
C7 C2 N1 118.78(9) . . ?
C3 C2 N1 119.42(9) . . ?
C3 C2 C7 121.80(10) . . ?
C13 C14 C15 121.37(11) . . ?
C5 C6 C7 121.28(11) . . ?
C2 C3 C16 122.80(10) . . ?
C4 C3 C2 117.75(10) . . ?
C4 C3 C16 119.43(10) . . ?
C7 C19 C21 113.64(10) . . ?
C7 C19 C20 110.13(10) . . ?
C20 C19 C21 109.65(10) . . ?
C3 C16 C17 111.29(10) . . ?
C3 C16 C18 111.97(12) . . ?
C18 C16 C17 110.26(11) . . ?
C13 C12 C11 121.11(11) . . ?
C11 C22 C24 110.27(11) . . ?
C11 C22 C23 111.25(11) . . ?
C23 C22 C24 110.77(12) . . ?
C14 C13 C12 120.00(11) . . ?
O1 C1 P1 179.12(11) . . ?
C6 C5 C4 120.21(11) . . ?
C15 C25 C26 113.12(10) . . ?
C15 C25 C27 109.15(12) . . ?
C26 C25 C27 110.00(11) . . ?
C5 C4 C3 121.20(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ppco_ipr3_0m
_database_code_depnum_ccdc_archive 'CCDC 1026347'
_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;







_audit_creation_date             2015-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H46 N2 O P2'
_chemical_formula_sum            'C33 H46 N2 O P2'
_chemical_formula_weight         548.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0689(11)
_cell_length_b                   11.5642(12)
_cell_length_c                   14.5238(16)
_cell_angle_alpha                84.273(3)
_cell_angle_beta                 72.479(3)
_cell_angle_gamma                76.618(3)
_cell_volume                     1568.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6587
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.781
_cell_measurement_theta_min      2.876
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42934
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      100.8
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5902
_reflns_number_total             6422
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'SMART (Bruker AXS, 2013)'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         6422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.022
_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)+(0.0553P)²+0.8015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0985
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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 0.47610(3) 0.59135(3) 0.34870(2) 0.01703(9) Uani 1 1 d . . . . .
P2 P 0.50818(4) 0.64168(3) 0.48174(2) 0.01735(9) Uani 1 1 d . . . . .
O3 O 0.53572(10) 0.87055(8) 0.48159(6) 0.0205(2) Uani 1 1 d . . . . .
N4 N 0.53375(11) 0.71099(9) 0.28116(7) 0.0158(2) Uani 1 1 d . . . . .
N5 N 0.55406(12) 1.01706(9) 0.32131(8) 0.0175(2) Uani 1 1 d . . . . .
C6 C 0.27619(15) 0.63430(13) 0.38565(11) 0.0222(3) Uani 1 1 d . . . . .
C7 C 0.42290(17) 0.76596(14) 0.11802(11) 0.0295(3) Uani 1 1 d . . . . .
C8 C 0.23300(14) 0.78344(12) 0.50626(10) 0.0218(3) Uani 1 1 d . . . . .
C9 C 0.53182(13) 0.79325(11) 0.42976(9) 0.0149(2) Uani 1 1 d . . . . .
C10 C 0.29785(15) 1.19852(13) 0.34309(11) 0.0243(3) Uani 1 1 d . . . . .
C11 C 0.58075(16) 0.72034(12) 0.10569(10) 0.0237(3) Uani 1 1 d . . . . .
C12 C 0.56480(15) 1.12700(11) 0.26753(9) 0.0185(3) Uani 1 1 d . . . . .
C13 C 0.77841(15) 0.64168(12) 0.17573(10) 0.0233(3) Uani 1 1 d . . . . .
C14 C 0.21288(14) 0.75658(12) 0.42453(10) 0.0217(3) Uani 1 1 d . . . . .
C15 C 0.82127(19) 0.66144(16) 0.00225(12) 0.0378(4) Uani 1 1 d . . . . .
C16 C 0.53840(13) 0.81153(11) 0.32941(9) 0.0145(2) Uani 1 1 d . . . . .
C17 C 0.63302(14) 0.68965(11) 0.18625(9) 0.0184(3) Uani 1 1 d . . . . .
C18 C 0.85016(17) 0.96485(15) 0.10662(11) 0.0295(3) Uani 1 1 d . . . . .
C19 C 0.54586(13) 0.91917(11) 0.28230(9) 0.0158(2) Uani 1 1 d . . . . .
C20 C 0.67760(19) 0.70512(15) 0.01371(11) 0.0335(4) Uani 1 1 d . . . . .
C21 C 0.70469(18) 1.25074(13) 0.15609(10) 0.0274(3) Uani 1 1 d . . . . .
C22 C 0.20580(18) 1.30478(16) 0.40328(14) 0.0352(4) Uani 1 1 d . . . . .
C23 C 0.83567(15) 0.60300(13) 0.26204(11) 0.0254(3) Uani 1 1 d . . . . .
C24 C 0.18312(18) 0.90597(15) 0.54640(12) 0.0303(3) Uani 1 1 d . . . . .
C25 C 0.31988(15) 0.69161(13) 0.55812(10) 0.0220(3) Uani 1 1 d . . . . .
C26 C 0.82984(16) 1.04155(14) 0.19202(10) 0.0259(3) Uani 1 1 d . . . . .
C27 C 0.87121(17) 0.62915(15) 0.08231(11) 0.0324(3) Uani 1 1 d . . . . .
C28 C 0.13593(17) 0.84527(15) 0.36476(13) 0.0302(3) Uani 1 1 d . . . . .
C29 C 0.2184(2) 1.16361(18) 0.27904(14) 0.0375(4) Uani 1 1 d . . . . .
C30 C 0.45650(18) 1.32615(13) 0.23025(11) 0.0272(3) Uani 1 1 d . . . . .
C31 C 0.69782(15) 1.14065(12) 0.20532(9) 0.0217(3) Uani 1 1 d . . . . .
C32 C 0.96549(19) 1.08780(19) 0.17808(13) 0.0380(4) Uani 1 1 d . . . . .
C33 C 0.9171(2) 0.69045(18) 0.28008(15) 0.0398(4) Uani 1 1 d . . . . .
C34 C 0.44235(15) 1.21851(12) 0.28077(10) 0.0209(3) Uani 1 1 d . . . . .
C35 C 0.58605(19) 1.34216(13) 0.16914(11) 0.0305(3) Uani 1 1 d . . . . .
C36 C 0.3564(2) 0.66575(19) 0.10294(14) 0.0412(4) Uani 1 1 d . . . . .
C37 C 0.9268(2) 0.47672(17) 0.25319(14) 0.0393(4) Uani 1 1 d . . . . .
C1 C 0.3915(2) 0.87374(19) 0.05220(15) 0.0448(4) Uani 1 1 d . . . . .
H19 H 0.5445(16) 0.9295(13) 0.2165(12) 0.016(4) Uiso 1 1 d . . . . .
H23 H 0.7554(18) 0.6018(15) 0.3191(13) 0.026(4) Uiso 1 1 d . . . . .
H30 H 0.377(2) 1.3886(17) 0.2389(13) 0.032(5) Uiso 1 1 d . . . . .
H5 H 0.5404(17) 1.0163(14) 0.3825(13) 0.021(4) Uiso 1 1 d . . . . .
H25A H 0.2823(17) 0.6169(15) 0.5765(12) 0.025(4) Uiso 1 1 d . . . . .
H10 H 0.3107(17) 1.1340(15) 0.3890(12) 0.024(4) Uiso 1 1 d . . . . .
H25B H 0.3279(18) 0.7210(16) 0.6130(13) 0.029(4) Uiso 1 1 d . . . . .
H7 H 0.3822(18) 0.7901(15) 0.1846(13) 0.025(4) Uiso 1 1 d . . . . .
H21 H 0.796(2) 1.2633(16) 0.1148(13) 0.031(4) Uiso 1 1 d . . . . .
H18A H 0.860(2) 1.0140(17) 0.0477(14) 0.035(5) Uiso 1 1 d . . . . .
H26 H 0.8141(18) 0.9905(15) 0.2513(13) 0.026(4) Uiso 1 1 d . . . . .
H18B H 0.938(2) 0.9023(18) 0.0990(14) 0.038(5) Uiso 1 1 d . . . . .
H18C H 0.768(2) 0.9265(16) 0.1148(13) 0.032(5) Uiso 1 1 d . . . . .
H6A H 0.2495(18) 0.5743(16) 0.4343(13) 0.029(4) Uiso 1 1 d . . . . .
H27 H 0.972(2) 0.5970(16) 0.0720(13) 0.032(5) Uiso 1 1 d . . . . .
H6B H 0.2467(18) 0.6255(15) 0.3302(13) 0.028(4) Uiso 1 1 d . . . . .
H32A H 0.993(2) 1.1260(17) 0.1163(15) 0.037(5) Uiso 1 1 d . . . . .
H35 H 0.595(2) 1.4140(18) 0.1375(14) 0.040(5) Uiso 1 1 d . . . . .
H20 H 0.643(2) 0.7253(17) -0.0404(15) 0.038(5) Uiso 1 1 d . . . . .
H22A H 0.184(2) 1.3683(19) 0.3618(16) 0.045(6) Uiso 1 1 d . . . . .
H15 H 0.884(2) 0.6531(17) -0.0597(15) 0.039(5) Uiso 1 1 d . . . . .
H1A H 0.435(2) 0.938(2) 0.0609(15) 0.048(6) Uiso 1 1 d . . . . .
H33A H 0.996(2) 0.6918(19) 0.2247(16) 0.048(6) Uiso 1 1 d . . . . .
H37A H 0.879(2) 0.423(2) 0.2364(16) 0.049(6) Uiso 1 1 d . . . . .
H22B H 0.254(2) 1.3305(19) 0.4419(16) 0.048(6) Uiso 1 1 d . . . . .
H36A H 0.398(2) 0.635(2) 0.0423(18) 0.051(6) Uiso 1 1 d . . . . .
H1B H 0.426(2) 0.8542(19) -0.0169(17) 0.046(6) Uiso 1 1 d . . . . .
H29A H 0.199(2) 1.230(2) 0.2339(16) 0.048(6) Uiso 1 1 d . . . . .
H1C H 0.285(3) 0.901(2) 0.0691(17) 0.061(7) Uiso 1 1 d . . . . .
H29B H 0.126(2) 1.1503(17) 0.3181(14) 0.040(5) Uiso 1 1 d . . . . .
H37B H 0.948(2) 0.4510(19) 0.3140(16) 0.049(6) Uiso 1 1 d . . . . .
H37C H 1.014(2) 0.4745(19) 0.1999(16) 0.048(6) Uiso 1 1 d . . . . .
H33B H 0.855(3) 0.775(2) 0.2917(17) 0.058(6) Uiso 1 1 d . . . . .
H36B H 0.371(2) 0.598(2) 0.1491(16) 0.051(6) Uiso 1 1 d . . . . .
H22C H 0.113(2) 1.2833(18) 0.4472(15) 0.041(5) Uiso 1 1 d . . . . .
H33C H 0.951(2) 0.6631(19) 0.3377(16) 0.048(6) Uiso 1 1 d . . . . .
H29C H 0.270(2) 1.0933(19) 0.2435(15) 0.043(5) Uiso 1 1 d . . . . .
H32B H 1.042(3) 1.018(2) 0.1812(17) 0.057(6) Uiso 1 1 d . . . . .
H32C H 0.953(2) 1.146(2) 0.2254(16) 0.051(6) Uiso 1 1 d . . . . .
H28A H 0.156(3) 0.917(2) 0.3608(17) 0.061(7) Uiso 1 1 d . . . . .
H36C H 0.252(3) 0.697(2) 0.1118(16) 0.056(6) Uiso 1 1 d . . . . .
H28B H 0.157(3) 0.817(2) 0.2988(19) 0.065(7) Uiso 1 1 d . . . . .
H24A H 0.257(3) 0.938(2) 0.5534(18) 0.069(7) Uiso 1 1 d . . . . .
H28C H 0.035(3) 0.853(3) 0.389(2) 0.085(9) Uiso 1 1 d . . . . .
H24B H 0.118(3) 0.907(2) 0.606(2) 0.072(8) Uiso 1 1 d . . . . .
H24C H 0.136(3) 0.960(3) 0.510(2) 0.077(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.2055(5) . ?
P1 N4 1.7238(11) . ?
P1 C6 1.8779(14) . ?
P2 C9 1.8761(13) . ?
P2 C25 1.8744(14) . ?
O3 C9 1.2392(15) . ?
N4 C16 1.4327(15) . ?
N4 C17 1.4438(16) . ?
N5 C12 1.4327(16) . ?
N5 C19 1.3449(16) . ?
C6 C14 1.5001(19) . ?
C7 C11 1.515(2) . ?
C7 C36 1.529(2) . ?
C7 C1 1.526(2) . ?
C8 C14 1.339(2) . ?
C8 C24 1.503(2) . ?
C8 C25 1.506(2) . ?
C9 C16 1.4353(17) . ?
C10 C22 1.527(2) . ?
C10 C29 1.530(2) . ?
C10 C34 1.520(2) . ?
C11 C17 1.4048(19) . ?
C11 C20 1.396(2) . ?
C12 C31 1.4056(19) . ?
C12 C34 1.404(2) . ?
C13 C17 1.4072(19) . ?
C13 C23 1.519(2) . ?
C13 C27 1.396(2) . ?
C14 C28 1.505(2) . ?
C15 C20 1.382(3) . ?
C15 C27 1.387(2) . ?
C16 C19 1.3659(18) . ?
C18 C26 1.533(2) . ?
C21 C31 1.402(2) . ?
C21 C35 1.378(2) . ?
C23 C33 1.526(2) . ?
C23 C37 1.529(2) . ?
C26 C31 1.517(2) . ?
C26 C32 1.531(2) . ?
C30 C34 1.3946(19) . ?
C30 C35 1.380(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 P1 P2 94.05(4) . . ?
N4 P1 C6 105.62(6) . . ?
C6 P1 P2 97.63(5) . . ?
C9 P2 P1 92.22(4) . . ?
C25 P2 P1 101.66(5) . . ?
C25 P2 C9 95.76(6) . . ?
C16 N4 P1 119.37(8) . . ?
C16 N4 C17 116.58(10) . . ?
C17 N4 P1 118.19(8) . . ?
C19 N5 C12 122.69(11) . . ?
C14 C6 P1 115.55(9) . . ?
C11 C7 C36 110.06(14) . . ?
C11 C7 C1 113.02(14) . . ?
C1 C7 C36 110.97(15) . . ?
C14 C8 C24 123.21(13) . . ?
C14 C8 C25 120.08(12) . . ?
C24 C8 C25 116.50(13) . . ?
O3 C9 P2 120.57(9) . . ?
O3 C9 C16 124.46(11) . . ?
C16 C9 P2 114.92(9) . . ?
C22 C10 C29 110.26(13) . . ?
C34 C10 C22 114.07(13) . . ?
C34 C10 C29 109.29(13) . . ?
C17 C11 C7 120.98(12) . . ?
C20 C11 C7 120.69(13) . . ?
C20 C11 C17 118.31(14) . . ?
C31 C12 N5 119.05(12) . . ?
C34 C12 N5 118.63(12) . . ?
C34 C12 C31 122.30(12) . . ?
C17 C13 C23 122.17(12) . . ?
C27 C13 C17 118.02(13) . . ?
C27 C13 C23 119.80(13) . . ?
C6 C14 C28 116.83(13) . . ?
C8 C14 C6 119.60(13) . . ?
C8 C14 C28 123.48(13) . . ?
C20 C15 C27 120.33(14) . . ?
N4 C16 C9 116.36(11) . . ?
C19 C16 N4 121.38(11) . . ?
C19 C16 C9 122.24(11) . . ?
C11 C17 N4 118.18(12) . . ?
C11 C17 C13 121.50(12) . . ?
C13 C17 N4 120.31(12) . . ?
N5 C19 C16 125.24(12) . . ?
C15 C20 C11 120.82(15) . . ?
C35 C21 C31 121.24(14) . . ?
C13 C23 C33 112.00(13) . . ?
C13 C23 C37 112.21(13) . . ?
C33 C23 C37 110.87(14) . . ?
C8 C25 P2 112.17(9) . . ?
C31 C26 C18 111.48(12) . . ?
C31 C26 C32 112.70(14) . . ?
C32 C26 C18 109.15(13) . . ?
C15 C27 C13 120.96(15) . . ?
C35 C30 C34 121.27(14) . . ?
C12 C31 C26 121.93(12) . . ?
C21 C31 C12 117.29(13) . . ?
C21 C31 C26 120.77(13) . . ?
C12 C34 C10 121.15(12) . . ?
C30 C34 C10 121.14(13) . . ?
C30 C34 C12 117.60(13) . . ?
C21 C35 C30 120.28(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_ppco_ene1_0m
_database_code_depnum_ccdc_archive 'CCDC 1026348'
_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;







_audit_creation_date             2015-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H46 N2 O P2'
_chemical_formula_sum            'C33 H46 N2 O P2'
_chemical_formula_weight         548.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.3904(5)
_cell_length_b                   20.3999(9)
_cell_length_c                   13.5469(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.823(3)
_cell_angle_gamma                90
_cell_volume                     3140.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8864
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      43.007
_cell_measurement_theta_min      3.923
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1555
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.873
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18429
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         63.937
_diffrn_reflns_theta_min         3.923
_diffrn_ambient_temperature      100.8
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3984
_reflns_number_total             4958
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SMART (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.070
_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)+(0.0513P)²+7.8983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1971
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(O1A)=1-FVAR(1)
 Sof(O1)=FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(N2A)=Sof(H2A)=1-FVAR(2)
 Sof(N2)=Sof(H2)=Sof(C1)=Sof(H1)=FVAR(2)
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(3)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C31)=Sof(H31)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=FVAR(3)
 Sof(C28A)=Sof(H28A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C29A)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(4)
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=FVAR(4)
3.a Ternary CH refined with riding coordinates:
 C19(H19), C16(H16), C28(H28), C31(H31), C31A(H31A), C28A(H28A)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C12(H12), C26(H26), C24(H24), C25(H25), N2(H2), C1(H1),
 C1A(H1A), N2A(H2A)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C8(H8A,H8B,H8C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C32A(H32D,H32E,H32F),
 C33A(H33D,H33E,H33F), C30A(H30D,H30E,H30F), C29A(H29D,H29E,H29F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.67204(9) 0.07604(5) 0.75490(8) 0.0288(3) Uani 1 1 d . . . . .
P2 P 0.76302(13) 0.06281(5) 0.90259(8) 0.0444(4) Uani 1 1 d . . . . .
N1 N 0.7649(3) 0.13748(15) 0.7233(2) 0.0272(7) Uani 1 1 d . . . . .
C10 C 0.7197(3) 0.19442(19) 0.6700(3) 0.0286(9) Uani 1 1 d . . . . .
C5 C 0.8548(3) -0.01550(17) 0.7112(3) 0.0283(9) Uani 1 1 d . . . . .
C2 C 0.8780(3) 0.14275(18) 0.7725(3) 0.0325(10) Uani 1 1 d . . . . .
C11 C 0.7008(3) 0.25240(19) 0.7220(3) 0.0300(9) Uani 1 1 d . . . . .
C4 C 0.7257(3) -0.00104(18) 0.6974(3) 0.0291(9) Uani 1 1 d . . . . .
H4A H 0.6825 -0.0384 0.7243 0.035 Uiso 1 1 calc R . . . .
H4B H 0.7039 0.0009 0.6254 0.035 Uiso 1 1 calc R . . . .
C14 C 0.6641(4) 0.2477(2) 0.5163(3) 0.0354(10) Uani 1 1 d . . . . .
H14 H 0.6485 0.2458 0.4466 0.043 Uiso 1 1 calc R . . . .
C13 C 0.6491(4) 0.3060(2) 0.5647(3) 0.0345(10) Uani 1 1 d . . . . .
H13 H 0.6267 0.3445 0.5286 0.041 Uiso 1 1 calc R . . . .
C12 C 0.6669(4) 0.30808(19) 0.6663(3) 0.0342(10) Uani 1 1 d . . . . .
H12 H 0.6558 0.3484 0.6996 0.041 Uiso 1 1 calc R . . . .
C19 C 0.7197(4) 0.1286(2) 0.5094(3) 0.0326(9) Uani 1 1 d . . . . .
H19 H 0.7607 0.0967 0.5560 0.039 Uiso 1 1 calc R . . . .
C16 C 0.7116(4) 0.25795(19) 0.8340(3) 0.0315(9) Uani 1 1 d . . . . .
H16 H 0.7275 0.2132 0.8618 0.038 Uiso 1 1 calc R . . . .
C7 C 0.9034(4) -0.02646(19) 0.8017(3) 0.0325(9) Uani 1 1 d . . . . .
C15 C 0.7016(4) 0.19141(19) 0.5667(3) 0.0313(9) Uani 1 1 d . . . . .
C9 C 0.8298(4) -0.0201(2) 0.8904(3) 0.0403(11) Uani 1 1 d . . . . .
H9A H 0.8798 -0.0298 0.9512 0.048 Uiso 1 1 calc R . . . .
H9B H 0.7661 -0.0531 0.8849 0.048 Uiso 1 1 calc R . . . .
C6 C 0.9227(4) -0.0140(2) 0.6193(3) 0.0456(12) Uani 1 1 d . . . . .
H6A H 0.8845 -0.0428 0.5689 0.068 Uiso 1 1 calc GR . . . .
H6B H 1.0034 -0.0291 0.6355 0.068 Uiso 1 1 calc GR . . . .
H6C H 0.9244 0.0309 0.5937 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.6006(4) 0.0986(2) 0.4748(3) 0.0400(10) Uani 1 1 d . . . . .
H21A H 0.5538 0.0916 0.5321 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.6132 0.0566 0.4422 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.5585 0.1285 0.4282 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.5974(4) 0.2831(2) 0.8741(4) 0.0473(12) Uani 1 1 d . . . . .
H17A H 0.5834 0.3284 0.8522 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.6041 0.2816 0.9466 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.5315 0.2555 0.8492 0.071 Uiso 1 1 calc GR . . . .
C27 C 1.2487(5) 0.1804(3) 0.6932(4) 0.0574(15) Uani 1 1 d . . . . .
C18 C 0.8143(4) 0.3025(2) 0.8695(3) 0.0470(12) Uani 1 1 d . . . . .
H18A H 0.8884 0.2836 0.8499 0.071 Uiso 1 1 calc GR . . . .
H18B H 0.8170 0.3064 0.9417 0.071 Uiso 1 1 calc GR . . . .
H18C H 0.8033 0.3460 0.8396 0.071 Uiso 1 1 calc GR . . . .
C23 C 1.1477(4) 0.2848(2) 0.6577(3) 0.0455(12) Uani 1 1 d . . . . .
C20 C 0.7970(4) 0.1384(2) 0.4233(3) 0.0470(12) Uani 1 1 d . . . . .
H20A H 0.7580 0.1685 0.3751 0.071 Uiso 1 1 calc GR . . . .
H20B H 0.8098 0.0961 0.3914 0.071 Uiso 1 1 calc GR . . . .
H20C H 0.8728 0.1569 0.4477 0.071 Uiso 1 1 calc GR . . . .
C8 C 1.0321(4) -0.0416(2) 0.8255(4) 0.0472(12) Uani 1 1 d . . . . .
H8A H 1.0675 -0.0566 0.7655 0.071 Uiso 1 1 calc GR . . . .
H8B H 1.0395 -0.0761 0.8759 0.071 Uiso 1 1 calc GR . . . .
H8C H 1.0727 -0.0020 0.8506 0.071 Uiso 1 1 calc GR . . . .
C26 C 1.3479(5) 0.2077(3) 0.6585(4) 0.0615(15) Uani 1 1 d . . . . .
H26 H 1.4183 0.1827 0.6603 0.074 Uiso 1 1 calc R . . . .
C22 C 1.1517(5) 0.2208(3) 0.6949(4) 0.0625(17) Uani 1 1 d . . . . .
C3 C 0.8942(4) 0.1095(2) 0.8642(4) 0.0453(12) Uani 1 1 d . . . . .
C28 C 1.0480(7) 0.3266(4) 0.6646(6) 0.036(2) Uiso 0.714(19) 1 d . . P A 1
H28 H 0.9980 0.3084 0.7161 0.043 Uiso 0.714(19) 1 calc R . P A 1
C24 C 1.2489(4) 0.3082(3) 0.6197(4) 0.0550(14) Uani 1 1 d . . . . .
H24 H 1.2501 0.3510 0.5921 0.066 Uiso 1 1 calc R . . . .
C29 C 0.9745(6) 0.3281(4) 0.5649(7) 0.040(2) Uiso 0.714(19) 1 d . . P A 1
H29A H 1.0216 0.3470 0.5141 0.060 Uiso 0.714(19) 1 calc GR . P A 1
H29B H 0.9040 0.3549 0.5714 0.060 Uiso 0.714(19) 1 calc GR . P A 1
H29C H 0.9512 0.2833 0.5460 0.060 Uiso 0.714(19) 1 calc GR . P A 1
C30 C 1.0819(8) 0.3961(4) 0.6933(6) 0.048(2) Uiso 0.714(19) 1 d . . P A 1
H30A H 1.1371 0.3954 0.7519 0.072 Uiso 0.714(19) 1 calc GR . P A 1
H30B H 1.0113 0.4207 0.7081 0.072 Uiso 0.714(19) 1 calc GR . P A 1
H30C H 1.1192 0.4172 0.6385 0.072 Uiso 0.714(19) 1 calc GR . P A 1
C25 C 1.3484(5) 0.2695(3) 0.6219(5) 0.0741(19) Uani 1 1 d . . . . .
H25 H 1.4184 0.2865 0.5973 0.089 Uiso 1 1 calc R . . . .
O1 O 0.9993(5) 0.1108(2) 0.9037(4) 0.0321(17) Uiso 0.652(14) 1 d . . P B 1
N2 N 1.0686(4) 0.1921(2) 0.7573(4) 0.0271(18) Uiso 0.631(11) 1 d . . P C 1
H2 H 1.0883 0.1836 0.8199 0.033 Uiso 0.631(11) 1 calc R . P C 1
C1 C 0.9596(6) 0.1785(3) 0.7179(5) 0.0210(16) Uiso 0.631(11) 1 d . . P C 1
H1 H 0.9368 0.1929 0.6528 0.025 Uiso 0.631(11) 1 calc R . P C 1
C32 C 1.3203(7) 0.1065(4) 0.8424(6) 0.045(2) Uiso 0.637(12) 1 d . . P D 1
H32A H 1.4028 0.1196 0.8404 0.068 Uiso 0.637(12) 1 calc GR . P D 1
H32B H 1.3161 0.0619 0.8689 0.068 Uiso 0.637(12) 1 calc GR . P D 1
H32C H 1.2799 0.1367 0.8849 0.068 Uiso 0.637(12) 1 calc GR . P D 1
C31 C 1.2613(7) 0.1083(4) 0.7384(7) 0.040(2) Uiso 0.637(12) 1 d . . P D 1
H31 H 1.1789 0.0930 0.7453 0.048 Uiso 0.637(12) 1 calc R . P D 1
C33 C 1.3149(8) 0.0586(4) 0.6708(7) 0.056(3) Uiso 0.637(12) 1 d . . P D 1
H33A H 1.2818 0.0650 0.6028 0.084 Uiso 0.637(12) 1 calc GR . P D 1
H33B H 1.2969 0.0142 0.6928 0.084 Uiso 0.637(12) 1 calc GR . P D 1
H33C H 1.4003 0.0647 0.6732 0.084 Uiso 0.637(12) 1 calc GR . P D 1
O1A O 0.9613(8) 0.1006(4) 0.9441(8) 0.032(3) Uiso 0.348(14) 1 d . . P B 2
C1A C 0.9800(10) 0.1700(6) 0.7697(10) 0.031(3) Uiso 0.369(11) 1 d . . P C 2
H1A H 1.0364 0.1671 0.8244 0.037 Uiso 0.369(11) 1 calc R . P C 2
N2A N 1.0045(8) 0.2027(5) 0.6867(7) 0.030(3) Uiso 0.369(11) 1 d . . P C 2
H2A H 0.9538 0.2129 0.6373 0.036 Uiso 0.369(11) 1 calc R . P C 2
C31A C 1.2106(14) 0.1137(7) 0.7012(11) 0.044(4) Uiso 0.363(12) 1 d . . P D 2
H31A H 1.1230 0.1097 0.6994 0.053 Uiso 0.363(12) 1 calc R . P D 2
C32A C 1.2702(13) 0.0954(7) 0.8028(12) 0.045(4) Uiso 0.363(12) 1 d . . P D 2
H32D H 1.3531 0.1085 0.8056 0.068 Uiso 0.363(12) 1 calc GR . P D 2
H32E H 1.2649 0.0479 0.8126 0.068 Uiso 0.363(12) 1 calc GR . P D 2
H32F H 1.2304 0.1180 0.8550 0.068 Uiso 0.363(12) 1 calc GR . P D 2
C33A C 1.2632(15) 0.0751(8) 0.6192(12) 0.059(5) Uiso 0.363(12) 1 d . . P D 2
H33D H 1.2319 0.0917 0.5549 0.089 Uiso 0.363(12) 1 calc GR . P D 2
H33E H 1.2427 0.0286 0.6252 0.089 Uiso 0.363(12) 1 calc GR . P D 2
H33F H 1.3490 0.0799 0.6246 0.089 Uiso 0.363(12) 1 calc GR . P D 2
C28A C 1.0177(16) 0.3398(8) 0.6303(15) 0.029(5) Uiso 0.286(19) 1 d . . P A 2
H28A H 0.9542 0.3231 0.6712 0.035 Uiso 0.286(19) 1 calc R . P A 2
C30A C 1.043(2) 0.4118(10) 0.6651(16) 0.049(6) Uiso 0.286(19) 1 d . . P A 2
H30D H 1.0802 0.4115 0.7324 0.073 Uiso 0.286(19) 1 calc GR . P A 2
H30E H 0.9687 0.4362 0.6643 0.073 Uiso 0.286(19) 1 calc GR . P A 2
H30F H 1.0956 0.4329 0.6204 0.073 Uiso 0.286(19) 1 calc GR . P A 2
C29A C 0.9672(16) 0.3380(10) 0.5236(18) 0.044(5) Uiso 0.286(19) 1 d . . P A 2
H29D H 1.0271 0.3527 0.4798 0.066 Uiso 0.286(19) 1 calc GR . P A 2
H29E H 0.8987 0.3671 0.5160 0.066 Uiso 0.286(19) 1 calc GR . P A 2
H29F H 0.9432 0.2931 0.5061 0.066 Uiso 0.286(19) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.2075(16) . ?
P1 N1 1.713(3) . ?
P1 C4 1.875(4) . ?
P2 C9 1.865(4) . ?
P2 C3 1.875(5) . ?
N1 C10 1.444(5) . ?
N1 C2 1.414(5) . ?
C10 C11 1.400(6) . ?
C10 C15 1.402(6) . ?
C5 C4 1.500(5) . ?
C5 C7 1.331(6) . ?
C5 C6 1.509(6) . ?
C2 C3 1.416(6) . ?
C2 C1 1.427(8) . ?
C2 C1A 1.290(12) . ?
C11 C12 1.404(6) . ?
C11 C16 1.518(6) . ?
C14 C13 1.375(6) . ?
C14 C15 1.389(6) . ?
C13 C12 1.378(6) . ?
C19 C15 1.519(6) . ?
C19 C21 1.533(6) . ?
C19 C20 1.521(6) . ?
C16 C17 1.533(6) . ?
C16 C18 1.534(6) . ?
C7 C9 1.516(6) . ?
C7 C8 1.512(6) . ?
C27 C26 1.371(7) . ?
C27 C22 1.380(8) . ?
C27 C31 1.595(10) . ?
C27 C31A 1.434(14) . ?
C23 C22 1.398(8) . ?
C23 C28 1.429(9) . ?
C23 C24 1.379(6) . ?
C23 C28A 1.88(2) . ?
C26 C25 1.355(8) . ?
C22 N2 1.436(7) . ?
C22 N2A 1.714(11) . ?
C3 O1 1.279(6) . ?
C3 O1A 1.295(9) . ?
C28 C29 1.541(10) . ?
C28 C30 1.513(10) . ?
C24 C25 1.380(8) . ?
N2 C1 1.346(9) . ?
C32 C31 1.520(11) . ?
C31 C33 1.521(11) . ?
C1A N2A 1.352(18) . ?
C31A C32A 1.540(19) . ?
C31A C33A 1.52(2) . ?
C28A C30A 1.56(2) . ?
C28A C29A 1.52(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 P2 93.19(12) . . ?
N1 P1 C4 106.62(17) . . ?
C4 P1 P2 97.35(13) . . ?
C9 P2 P1 101.53(14) . . ?
C9 P2 C3 95.7(2) . . ?
C3 P2 P1 91.23(15) . . ?
C10 N1 P1 120.5(3) . . ?
C2 N1 P1 119.7(3) . . ?
C2 N1 C10 117.2(3) . . ?
C11 C10 N1 119.3(3) . . ?
C11 C10 C15 121.4(4) . . ?
C15 C10 N1 119.2(3) . . ?
C4 C5 C6 116.5(4) . . ?
C7 C5 C4 119.5(4) . . ?
C7 C5 C6 124.0(4) . . ?
N1 C2 C3 116.0(4) . . ?
N1 C2 C1 113.5(4) . . ?
C3 C2 C1 130.4(4) . . ?
C1A C2 N1 144.2(7) . . ?
C1A C2 C3 99.6(7) . . ?
C10 C11 C12 117.3(4) . . ?
C10 C11 C16 124.1(3) . . ?
C12 C11 C16 118.6(4) . . ?
C5 C4 P1 117.2(3) . . ?
C13 C14 C15 121.6(4) . . ?
C14 C13 C12 119.2(4) . . ?
C13 C12 C11 122.0(4) . . ?
C15 C19 C21 110.2(3) . . ?
C15 C19 C20 112.8(4) . . ?
C20 C19 C21 111.3(4) . . ?
C11 C16 C17 111.4(4) . . ?
C11 C16 C18 111.5(3) . . ?
C17 C16 C18 109.7(4) . . ?
C5 C7 C9 119.9(4) . . ?
C5 C7 C8 124.7(4) . . ?
C8 C7 C9 115.3(4) . . ?
C10 C15 C19 122.1(3) . . ?
C14 C15 C10 118.4(4) . . ?
C14 C15 C19 119.5(4) . . ?
C7 C9 P2 113.5(3) . . ?
C26 C27 C22 116.2(5) . . ?
C26 C27 C31 116.8(6) . . ?
C26 C27 C31A 132.2(8) . . ?
C22 C27 C31 126.6(5) . . ?
C22 C27 C31A 108.6(8) . . ?
C22 C23 C28 122.7(5) . . ?
C22 C23 C28A 129.5(6) . . ?
C24 C23 C22 116.8(5) . . ?
C24 C23 C28 120.3(5) . . ?
C24 C23 C28A 112.7(6) . . ?
C25 C26 C27 121.8(6) . . ?
C27 C22 C23 124.0(4) . . ?
C27 C22 N2 109.0(5) . . ?
C27 C22 N2A 130.6(5) . . ?
C23 C22 N2 125.9(5) . . ?
C23 C22 N2A 99.8(6) . . ?
C2 C3 P2 115.2(3) . . ?
O1 C3 P2 129.4(4) . . ?
O1 C3 C2 114.9(5) . . ?
O1A C3 P2 97.7(6) . . ?
O1A C3 C2 146.6(7) . . ?
C23 C28 C29 110.0(5) . . ?
C23 C28 C30 112.7(6) . . ?
C30 C28 C29 108.7(6) . . ?
C23 C24 C25 119.9(5) . . ?
C26 C25 C24 121.1(5) . . ?
C1 N2 C22 118.5(6) . . ?
N2 C1 C2 121.0(6) . . ?
C32 C31 C27 113.7(6) . . ?
C32 C31 C33 111.8(7) . . ?
C33 C31 C27 114.3(6) . . ?
C2 C1A N2A 118.3(11) . . ?
C1A N2A C22 108.0(8) . . ?
C27 C31A C32A 100.4(11) . . ?
C27 C31A C33A 107.5(11) . . ?
C33A C31A C32A 110.9(12) . . ?
C30A C28A C23 112.1(12) . . ?
C29A C28A C23 114.7(11) . . ?
C29A C28A C30A 111.1(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ppco_diene_0m
_database_code_depnum_ccdc_archive 'CCDC 1026349'
_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;







_audit_creation_date             2015-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H56 O P2, 3(C2 H3 N)'
_chemical_formula_sum            'C63 H65 N3 O P2'
_chemical_formula_weight         942.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.7901(14)
_cell_length_b                   18.7231(16)
_cell_length_c                   19.1169(16)
_cell_angle_alpha                73.099(3)
_cell_angle_beta                 63.618(3)
_cell_angle_gamma                71.027(3)
_cell_volume                     5313.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.311
_cell_measurement_theta_min      2.336
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            243043
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         2.123
_diffrn_ambient_temperature      100.7
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20775
_reflns_number_total             26447
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SMART (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         26447
_refine_ls_number_restraints     3205
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.017
_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)+(0.0844P)²+7.7838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1827
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 P1, C0AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P2, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P2, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C0AA \\sim C3 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim
C20 \\sim C23 \\sim C24 \\sim C25 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim
C32 \\sim C33 \\sim C35 \\sim C36 \\sim C38 \\sim C39 \\sim C43 \\sim C44 \\sim
C47 \\sim C48 \\sim C52 \\sim C57 \\sim C59 \\sim C60 \\sim C61 \\sim C63 \\sim
C65 \\sim C67 \\sim C68 \\sim C71 \\sim C72 \\sim C74 \\sim C75 \\sim C78 \\sim
C79 \\sim C80 \\sim C85 \\sim C91 \\sim C92 \\sim C94 \\sim C96 \\sim C97 \\sim
C98 \\sim C99 \\sim C101 \\sim C102 \\sim C107 \\sim C109 \\sim C110 \\sim C113
\\sim C121 \\sim C4 \\sim C5 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11
\\sim C12 \\sim C13 \\sim C21 \\sim C22 \\sim C26 \\sim C27 \\sim C34 \\sim C37
\\sim C40 \\sim C41 \\sim C42 \\sim C45 \\sim C46 \\sim C49 \\sim C50 \\sim C51
\\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C58 \\sim C62 \\sim C64 \\sim C66
\\sim C69 \\sim C70 \\sim C73 \\sim C76 \\sim C77 \\sim C81 \\sim C82 \\sim C83
\\sim C84 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C93 \\sim C95
\\sim C100 \\sim C103 \\sim C104 \\sim C105 \\sim C111 \\sim C112 \\sim C118
\\sim C119 \\sim C123 \\sim C125 \\sim C1 \\sim C2 \\sim C1B \\sim C6 \\sim C1C
\\sim C1A \\sim C1D \\sim C114 \\sim C117 \\sim C108 \\sim C115 \\sim C122
\\sim C127 \\sim C0AB \\sim C2A: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C119) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(N2A)=Sof(C0AB)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C2A)=1-FVAR(1)
 Sof(N2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=FVAR(1)
 Sof(C1D)=1-FVAR(2)
 Sof(C1A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C23(H23), C57(H57), C74(H74), C85(H85), C54(H54), C70(H70), C103(H103),
 C118(H118)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C20(H20), C28(H28), C29(H29), C31(H31), C33(H33), C36(H36),
 C47(H47), C48(H48), C52(H52), C59(H59), C60(H60), C61(H61), C63(H63), C65(H65),
  C68(H68), C71(H71), C72(H72), C75(H75), C78(H78), C79(H79), C80(H80),
 C91(H91), C94(H94), C96(H96), C97(H97), C98(H98), C101(H101), C26(H26),
 C27(H27), C40(H40), C41(H41), C45(H45), C46(H46), C49(H49), C50(H50), C51(H51),
  C55(H55), C56(H56), C58(H58), C62(H62), C64(H64), C66(H66), C69(H69),
 C73(H73), C76(H76), C77(H77), C82(H82), C83(H83), C84(H84), C87(H87), C89(H89),
  C93(H93), C95(H95), C104(H104), C112(H112)
5.c Idealised Me refined as rotating group:
 C92(H92A,H92B,H92C), C99(H99A,H99B,H99C), C102(H10A,H10B,H10C), C107(H10D,
 H10E,H10F), C109(H10G,H10H,H10I), C110(H11A,H11B,H11C), C113(H11D,H11E,H11F),
 C121(H12A,H12B,H12C), C81(H81A,H81B,H81C), C86(H86A,H86B,H86C), C100(H10J,H10K,
 H10L), C105(H10M,H10N,H10O), C111(H11G,H11H,H11I), C119(H11J,H11K,H11L),
 C123(H12D,H12E,H12F), C125(H12G,H12H,H12I), C1(H1A,H1B,H1C), C6(H6A,H6B,H6C),
 C1A(H1AA,H1AB,H1AC), C114(H11M,H11N,H11O), C108(H10P,H10Q,H10R), C127(H12J,
 H12K,H12L), C0AB(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.80304(3) 0.95966(3) 0.35703(3) 0.01378(11) Uani 1 1 d . U . . .
P3 P 0.74329(3) 1.07290(3) 0.37194(3) 0.01508(11) Uani 1 1 d . . . . .
O1 O 0.83946(9) 0.92712(8) 0.42886(8) 0.0157(3) Uani 1 1 d . . . . .
C0AA C 0.88720(11) 0.92295(10) 0.28107(11) 0.0099(3) Uani 1 1 d . U . . .
C3 C 0.74341(11) 0.90725(10) 0.35730(11) 0.0103(3) Uani 1 1 d . U . . .
C14 C 0.80339(13) 1.06381(11) 0.43764(12) 0.0145(4) Uani 1 1 d . U . . .
C15 C 0.59878(13) 1.09480(12) 0.68610(13) 0.0177(4) Uani 1 1 d . U . . .
H15 H 0.5706 1.1096 0.6503 0.021 Uiso 1 1 calc R . . . .
C16 C 0.89310(13) 1.08233(12) 0.39418(12) 0.0167(4) Uani 1 1 d . U . . .
C17 C 0.76459(13) 0.89810(12) 0.61153(12) 0.0173(4) Uani 1 1 d . U . . .
C18 C 0.73605(13) 1.05038(12) 0.57624(12) 0.0153(4) Uani 1 1 d . U . . .
C19 C 0.97589(14) 1.00281(13) 0.16909(13) 0.0193(4) Uani 1 1 d . U . . .
C20 C 0.51693(14) 0.90102(13) 0.49242(13) 0.0214(4) Uani 1 1 d . U . . .
H20 H 0.4851 0.8782 0.5445 0.026 Uiso 1 1 calc R . . . .
C23 C 0.89871(14) 1.04712(13) 0.14747(13) 0.0221(4) Uani 1 1 d . U . . .
H23 H 0.8466 1.0503 0.1981 0.026 Uiso 1 1 calc R . . . .
C24 C 1.03928(14) 0.90357(12) 0.25713(13) 0.0194(4) Uani 1 1 d . U . . .
C25 C 0.77127(13) 0.97182(11) 0.55673(12) 0.0151(4) Uani 1 1 d . U . . .
C28 C 0.51912(14) 0.98178(13) 0.36895(14) 0.0217(4) Uani 1 1 d . U . . .
H28 H 0.4889 1.0131 0.3363 0.026 Uiso 1 1 calc R . . . .
C29 C 0.69860(14) 0.89144(13) 0.68686(13) 0.0198(4) Uani 1 1 d . U . . .
H29 H 0.6550 0.9355 0.7036 0.024 Uiso 1 1 calc R . . . .
C30 C 0.75112(13) 1.10397(12) 0.50893(12) 0.0151(4) Uani 1 1 d . U . . .
C31 C 0.68034(15) 1.05584(13) 0.79051(13) 0.0204(4) Uani 1 1 d . U . . .
H31 H 0.7086 1.0436 0.8259 0.024 Uiso 1 1 calc R . . . .
C32 C 0.60649(14) 0.88602(12) 0.46527(13) 0.0185(4) Uani 1 1 d . U . . .
C33 C 1.11882(14) 0.92237(14) 0.20860(14) 0.0241(5) Uani 1 1 d . U . . .
H33 H 1.1676 0.8959 0.2216 0.029 Uiso 1 1 calc R . . . .
C35 C 0.96899(13) 0.94459(12) 0.23604(12) 0.0170(4) Uani 1 1 d . U . . .
C36 C 0.72811(14) 1.04565(12) 0.71196(12) 0.0177(4) Uani 1 1 d . U . . .
H36 H 0.7886 1.0253 0.6944 0.021 Uiso 1 1 calc R . . . .
C38 C 0.60836(14) 0.97039(13) 0.33920(13) 0.0195(4) Uani 1 1 d . U . . .
C39 C 0.80829(12) 0.98165(11) 0.47698(12) 0.0152(4) Uani 1 1 d . U . . .
C43 C 0.73167(13) 1.18774(12) 0.50196(12) 0.0173(4) Uani 1 1 d . U . . .
C44 C 0.68757(13) 1.06519(11) 0.65906(12) 0.0158(4) Uani 1 1 d . U . . .
C47 C 0.55128(14) 1.10283(12) 0.76489(13) 0.0202(4) Uani 1 1 d . U . . .
H47 H 0.4905 1.1216 0.7830 0.024 Uiso 1 1 calc R . . . .
C48 C 0.47356(14) 0.94851(13) 0.44495(14) 0.0223(4) Uani 1 1 d . U . . .
H48 H 0.4125 0.9582 0.4646 0.027 Uiso 1 1 calc R . . . .
C52 C 0.59171(15) 1.08376(13) 0.81731(13) 0.0217(4) Uani 1 1 d . U . . .
H52 H 0.5591 1.0897 0.8711 0.026 Uiso 1 1 calc R . . . .
C57 C 0.65611(15) 1.00720(14) 0.25458(14) 0.0245(5) Uani 1 1 d . U . . .
H57 H 0.7182 0.9967 0.2459 0.029 Uiso 1 1 calc R . . . .
C59 C 1.05706(15) 1.01855(14) 0.12274(13) 0.0233(4) Uani 1 1 d . U . . .
H59 H 1.0642 1.0573 0.0769 0.028 Uiso 1 1 calc R . . . .
C60 C 0.92906(16) 1.10703(14) 0.31353(13) 0.0252(5) Uani 1 1 d . U . . .
H60 H 0.8970 1.1151 0.2822 0.030 Uiso 1 1 calc R . . . .
C61 C 0.79162(15) 0.85394(13) 0.30427(14) 0.0240(5) Uani 1 1 d . U . . .
H61 H 0.7692 0.8169 0.2992 0.029 Uiso 1 1 calc R . . . .
C63 C 0.94176(15) 1.07173(14) 0.43848(14) 0.0249(5) Uani 1 1 d . U . . .
H63 H 0.9183 1.0548 0.4942 0.030 Uiso 1 1 calc R . . . .
C65 C 0.82693(14) 0.83130(13) 0.58864(14) 0.0226(4) Uani 1 1 d . U . . .
H65 H 0.8723 0.8343 0.5377 0.027 Uiso 1 1 calc R . . . .
C67 C 0.65034(13) 0.92298(12) 0.38880(13) 0.0175(4) Uani 1 1 d . U . . .
C68 C 1.12760(15) 0.97849(15) 0.14248(14) 0.0264(5) Uani 1 1 d . U . . .
H68 H 1.1824 0.9900 0.1100 0.032 Uiso 1 1 calc R . . . .
C71 C 0.71678(16) 1.23605(13) 0.43587(13) 0.0234(4) Uani 1 1 d . U . . .
H71 H 0.7217 1.2142 0.3946 0.028 Uiso 1 1 calc R . . . .
C72 C 0.87165(14) 0.86244(13) 0.26287(14) 0.0228(4) Uani 1 1 d . U . . .
H72 H 0.9139 0.8314 0.2251 0.027 Uiso 1 1 calc R . . . .
C74 C 1.03277(15) 0.84049(13) 0.32890(14) 0.0247(5) Uani 1 1 d . U . . .
H74 H 0.9720 0.8343 0.3549 0.030 Uiso 1 1 calc R . . . .
C75 C 1.05937(16) 1.10990(15) 0.32153(15) 0.0296(5) Uani 1 1 d . U . . .
H75 H 1.1156 1.1194 0.2968 0.036 Uiso 1 1 calc R . . . .
C78 C 0.75816(17) 0.75590(14) 0.71417(16) 0.0303(5) Uani 1 1 d . U . . .
H78 H 0.7563 0.7080 0.7491 0.036 Uiso 1 1 calc R . . . .
C79 C 0.69599(16) 0.82103(13) 0.73752(14) 0.0256(5) Uani 1 1 d . U . . .
H79 H 0.6510 0.8177 0.7887 0.031 Uiso 1 1 calc R . . . .
C80 C 0.72750(15) 1.22258(13) 0.55982(13) 0.0225(4) Uani 1 1 d . U . . .
H80 H 0.7391 1.1914 0.6046 0.027 Uiso 1 1 calc R . . . .
C85 C 0.65497(15) 0.83073(14) 0.51534(14) 0.0254(5) Uani 1 1 d . U . . .
H85 H 0.7035 0.8523 0.5068 0.030 Uiso 1 1 calc R . . . .
C91 C 0.69503(18) 1.31531(14) 0.42961(15) 0.0309(5) Uani 1 1 d . U . . .
H91 H 0.6839 1.3469 0.3848 0.037 Uiso 1 1 calc R . . . .
C92 C 0.90443(18) 1.12908(15) 0.10495(15) 0.0319(5) Uani 1 1 d . U . . .
H92A H 0.9162 1.1547 0.1358 0.048 Uiso 1 1 calc GR . . . .
H92B H 0.8497 1.1571 0.0995 0.048 Uiso 1 1 calc GR . . . .
H92C H 0.9510 1.1281 0.0523 0.048 Uiso 1 1 calc GR . . . .
C94 C 1.02385(16) 1.08552(15) 0.40225(16) 0.0303(5) Uani 1 1 d . U . . .
H94 H 1.0560 1.0781 0.4334 0.036 Uiso 1 1 calc R . . . .
C96 C 0.70678(17) 1.30185(14) 0.55287(14) 0.0286(5) Uani 1 1 d . U . . .
H96 H 0.7044 1.3242 0.5927 0.034 Uiso 1 1 calc R . . . .
C97 C 0.82355(16) 0.76137(14) 0.63878(16) 0.0307(5) Uani 1 1 d . U . . .
H97 H 0.8660 0.7168 0.6218 0.037 Uiso 1 1 calc R . . . .
C98 C 0.68947(18) 1.34867(14) 0.48813(15) 0.0311(5) Uani 1 1 d . U . . .
H98 H 0.6740 1.4029 0.4840 0.037 Uiso 1 1 calc R . . . .
C99 C 0.60042(18) 0.81963(15) 0.60364(15) 0.0331(6) Uani 1 1 d . U . . .
H99A H 0.5712 0.8698 0.6201 0.050 Uiso 1 1 calc GR . . . .
H99B H 0.6375 0.7905 0.6329 0.050 Uiso 1 1 calc GR . . . .
H99C H 0.5574 0.7915 0.6149 0.050 Uiso 1 1 calc GR . . . .
C101 C 1.01204(17) 1.12026(17) 0.27743(15) 0.0327(5) Uani 1 1 d . U . . .
H101 H 1.0361 1.1366 0.2217 0.039 Uiso 1 1 calc R . . . .
C102 C 1.05243(18) 0.86281(18) 0.38905(16) 0.0359(6) Uani 1 1 d . U . . .
H10A H 1.1120 0.8686 0.3652 0.054 Uiso 1 1 calc GR . . . .
H10B H 1.0447 0.8227 0.4363 0.054 Uiso 1 1 calc GR . . . .
H10C H 1.0131 0.9114 0.4041 0.054 Uiso 1 1 calc GR . . . .
C107 C 0.65113(19) 0.97079(18) 0.19496(16) 0.0359(6) Uani 1 1 d . U . . .
H10D H 0.6745 0.9153 0.2041 0.054 Uiso 1 1 calc GR . . . .
H10E H 0.6848 0.9929 0.1409 0.054 Uiso 1 1 calc GR . . . .
H10F H 0.5909 0.9809 0.2017 0.054 Uiso 1 1 calc GR . . . .
C109 C 0.62244(19) 1.09397(16) 0.24018(17) 0.0357(6) Uani 1 1 d . U . . .
H10G H 0.5622 1.1058 0.2464 0.054 Uiso 1 1 calc GR . . . .
H10H H 0.6571 1.1156 0.1863 0.054 Uiso 1 1 calc GR . . . .
H10I H 0.6264 1.1162 0.2786 0.054 Uiso 1 1 calc GR . . . .
C110 C 0.88478(17) 1.00538(17) 0.09764(15) 0.0321(5) Uani 1 1 d . U . . .
H11A H 0.9354 1.0004 0.0479 0.048 Uiso 1 1 calc GR . . . .
H11B H 0.8338 1.0348 0.0860 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.8763 0.9543 0.1272 0.048 Uiso 1 1 calc GR . . . .
C113 C 0.6941(2) 0.75265(19) 0.4889(2) 0.0535(9) Uani 1 1 d . U . . .
H11D H 0.6478 0.7284 0.5000 0.080 Uiso 1 1 calc GR . . . .
H11E H 0.7303 0.7200 0.5180 0.080 Uiso 1 1 calc GR . . . .
H11F H 0.7293 0.7594 0.4319 0.080 Uiso 1 1 calc GR . . . .
C121 C 1.0918(2) 0.76350(16) 0.30512(19) 0.0461(8) Uani 1 1 d . U . . .
H12A H 1.0781 0.7507 0.2666 0.069 Uiso 1 1 calc GR . . . .
H12B H 1.0830 0.7233 0.3522 0.069 Uiso 1 1 calc GR . . . .
H12C H 1.1521 0.7674 0.2813 0.069 Uiso 1 1 calc GR . . . .
P2 P 0.70242(3) 0.63728(3) 0.05575(3) 0.01437(11) Uani 1 1 d . U . . .
P4 P 0.77782(3) 0.62320(3) -0.06065(3) 0.01663(11) Uani 1 1 d . . . . .
O2 O 0.64877(9) 0.56858(8) 0.09019(8) 0.0154(3) Uani 1 1 d . . . . .
C4 C 0.62443(11) 0.71168(10) 0.09337(11) 0.0087(3) Uani 1 1 d . U . . .
C5 C 0.68421(13) 0.39163(11) 0.12621(12) 0.0162(4) Uani 1 1 d . U . . .
C7 C 0.79561(14) 0.34101(11) -0.04738(12) 0.0166(4) Uani 1 1 d . U . . .
C8 C 0.75368(12) 0.63530(11) 0.11115(12) 0.0134(3) Uani 1 1 d . U . . .
C9 C 0.76342(13) 0.48475(12) -0.08863(12) 0.0169(4) Uani 1 1 d . U . . .
C10 C 0.56481(13) 0.76289(11) 0.05870(12) 0.0164(4) Uani 1 1 d . U . . .
C11 C 0.63459(13) 0.59401(11) -0.07626(12) 0.0156(4) Uani 1 1 d . U . . .
C12 C 0.70522(13) 0.44254(11) 0.04832(12) 0.0155(4) Uani 1 1 d . U . . .
C13 C 0.71136(13) 0.55552(11) -0.05066(12) 0.0149(4) Uani 1 1 d . U . . .
C21 C 0.68302(13) 0.52006(11) 0.03519(12) 0.0144(4) Uani 1 1 d . U . . .
C22 C 0.75585(13) 0.42100(11) -0.03174(12) 0.0159(4) Uani 1 1 d . U . . .
C26 C 0.61004(13) 0.67313(12) -0.09917(12) 0.0172(4) Uani 1 1 d . U . . .
H26 H 0.6420 0.7056 -0.1002 0.021 Uiso 1 1 calc R . . . .
C27 C 0.88482(14) 0.31880(13) -0.08557(13) 0.0220(4) Uani 1 1 d . U . . .
H27 H 0.9192 0.3547 -0.1014 0.026 Uiso 1 1 calc R . . . .
C34 C 0.48363(14) 0.74827(12) 0.08333(13) 0.0186(4) Uani 1 1 d . U . . .
C37 C 0.84344(14) 0.59944(13) 0.09741(14) 0.0202(4) Uani 1 1 d . U . . .
C40 C 0.53911(14) 0.70489(12) -0.12048(13) 0.0203(4) Uani 1 1 d . U . . .
H40 H 0.5232 0.7588 -0.1360 0.024 Uiso 1 1 calc R . . . .
C41 C 0.74639(15) 0.28754(12) -0.02509(14) 0.0207(4) Uani 1 1 d . U . . .
H41 H 0.6855 0.3017 0.0014 0.025 Uiso 1 1 calc R . . . .
C42 C 0.80207(14) 0.48796(12) -0.17556(13) 0.0202(4) Uani 1 1 d . U . . .
C45 C 0.73377(15) 0.31697(12) 0.13805(13) 0.0204(4) Uani 1 1 d . U . . .
H45 H 0.7850 0.2992 0.0956 0.025 Uiso 1 1 calc R . . . .
C46 C 0.61114(14) 0.41669(12) 0.19129(13) 0.0187(4) Uani 1 1 d . U . . .
H46 H 0.5774 0.4675 0.1854 0.022 Uiso 1 1 calc R . . . .
C49 C 0.70513(15) 0.68610(13) 0.16633(14) 0.0230(4) Uani 1 1 d . U . . .
H49 H 0.7219 0.6896 0.2058 0.028 Uiso 1 1 calc R . . . .
C50 C 0.49155(14) 0.65834(13) -0.11916(13) 0.0208(4) Uani 1 1 d . U . . .
H50 H 0.4433 0.6800 -0.1339 0.025 Uiso 1 1 calc R . . . .
C51 C 0.42863(15) 0.79840(13) 0.04680(15) 0.0241(5) Uani 1 1 d . U . . .
H51 H 0.3733 0.7897 0.0620 0.029 Uiso 1 1 calc R . . . .
C53 C 0.58945(14) 0.82766(12) 0.00260(13) 0.0190(4) Uani 1 1 d . U . . .
C54 C 0.45337(14) 0.68220(12) 0.14777(13) 0.0207(4) Uani 1 1 d . U . . .
H54 H 0.5011 0.6531 0.1664 0.025 Uiso 1 1 calc R . . . .
C55 C 0.87444(16) 0.19186(13) -0.07893(15) 0.0266(5) Uani 1 1 d . U . . .
H55 H 0.9012 0.1412 -0.0898 0.032 Uiso 1 1 calc R . . . .
C56 C 0.58590(14) 0.54774(12) -0.07519(13) 0.0185(4) Uani 1 1 d . U . . .
H56 H 0.6016 0.4937 -0.0600 0.022 Uiso 1 1 calc R . . . .
C58 C 0.58711(15) 0.36846(13) 0.26435(13) 0.0228(4) Uani 1 1 d . U . . .
H58 H 0.5374 0.3865 0.3078 0.027 Uiso 1 1 calc R . . . .
C62 C 0.63330(14) 0.72829(12) 0.15634(13) 0.0202(4) Uani 1 1 d . U . . .
H62 H 0.5926 0.7654 0.1880 0.024 Uiso 1 1 calc R . . . .
C64 C 0.51528(15) 0.57966(13) -0.09602(14) 0.0216(4) Uani 1 1 d . U . . .
H64 H 0.4827 0.5474 -0.0945 0.026 Uiso 1 1 calc R . . . .
C66 C 0.63534(16) 0.29416(13) 0.27395(14) 0.0247(5) Uani 1 1 d . U . . .
H66 H 0.6181 0.2608 0.3235 0.030 Uiso 1 1 calc R . . . .
C69 C 0.45281(16) 0.86013(13) -0.01075(15) 0.0262(5) Uani 1 1 d . U . . .
H69 H 0.4149 0.8926 -0.0357 0.031 Uiso 1 1 calc R . . . .
C70 C 0.67303(15) 0.84906(12) -0.01731(14) 0.0215(4) Uani 1 1 d . U . . .
H70 H 0.7053 0.8080 0.0128 0.026 Uiso 1 1 calc R . . . .
C73 C 0.70891(16) 0.26887(13) 0.21076(14) 0.0247(5) Uani 1 1 d . U . . .
H73 H 0.7426 0.2182 0.2173 0.030 Uiso 1 1 calc R . . . .
C76 C 0.78838(15) 0.43908(13) -0.20982(14) 0.0242(4) Uani 1 1 d . U . . .
H76 H 0.7543 0.4029 -0.1767 0.029 Uiso 1 1 calc R . . . .
C77 C 0.82371(18) 0.44254(15) -0.29132(15) 0.0322(5) Uani 1 1 d . U . . .
H77 H 0.8136 0.4091 -0.3136 0.039 Uiso 1 1 calc R . . . .
C81 C 0.73102(16) 0.85432(14) -0.10560(15) 0.0278(5) Uani 1 1 d . U . . .
H81A H 0.7473 0.8042 -0.1211 0.042 Uiso 1 1 calc GR . . . .
H81B H 0.7830 0.8697 -0.1155 0.042 Uiso 1 1 calc GR . . . .
H81C H 0.6998 0.8924 -0.1367 0.042 Uiso 1 1 calc GR . . . .
C82 C 0.53237(15) 0.87508(13) -0.03233(14) 0.0233(4) Uani 1 1 d . U . . .
H82 H 0.5481 0.9183 -0.0715 0.028 Uiso 1 1 calc R . . . .
C83 C 1.01344(15) 0.53436(15) 0.07569(16) 0.0297(5) Uani 1 1 d . U . . .
H83 H 1.0721 0.5118 0.0682 0.036 Uiso 1 1 calc R . . . .
C84 C 0.78587(16) 0.21349(13) -0.04135(15) 0.0249(5) Uani 1 1 d . U . . .
H84 H 0.7518 0.1776 -0.0265 0.030 Uiso 1 1 calc R . . . .
C86 C 0.65318(17) 0.92467(14) 0.01059(15) 0.0296(5) Uani 1 1 d . U . . .
H86A H 0.6237 0.9664 -0.0197 0.044 Uiso 1 1 calc GR . . . .
H86B H 0.7071 0.9356 0.0021 0.044 Uiso 1 1 calc GR . . . .
H86C H 0.6160 0.9202 0.0671 0.044 Uiso 1 1 calc GR . . . .
C87 C 0.92378(16) 0.24443(14) -0.10064(15) 0.0277(5) Uani 1 1 d . U . . .
H87 H 0.9847 0.2296 -0.1260 0.033 Uiso 1 1 calc R . . . .
C88 C 0.90657(16) 0.63804(14) 0.04080(16) 0.0288(5) Uani 1 1 d . U . . .
C89 C 0.85218(17) 0.54063(14) -0.22587(14) 0.0285(5) Uani 1 1 d . U . . .
H89 H 0.8620 0.5747 -0.2041 0.034 Uiso 1 1 calc R . . . .
C90 C 0.86325(15) 0.52940(14) 0.14353(15) 0.0269(5) Uani 1 1 d . U . . .
C93 C 0.99208(16) 0.60334(15) 0.03059(17) 0.0309(5) Uani 1 1 d . U . . .
H93 H 1.0364 0.6279 -0.0083 0.037 Uiso 1 1 calc R . . . .
C95 C 0.8738(2) 0.49486(16) -0.34023(16) 0.0381(6) Uani 1 1 d . U . . .
H95 H 0.8982 0.4972 -0.3961 0.046 Uiso 1 1 calc R . . . .
C100 C 0.43343(17) 0.62716(15) 0.11654(16) 0.0299(5) Uani 1 1 d . U . . .
H10J H 0.3851 0.6538 0.0999 0.045 Uiso 1 1 calc GR . . . .
H10K H 0.4181 0.5833 0.1585 0.045 Uiso 1 1 calc GR . . . .
H10L H 0.4843 0.6090 0.0712 0.045 Uiso 1 1 calc GR . . . .
C103 C 0.88565(19) 0.71582(17) -0.0083(2) 0.0462(7) Uani 1 1 d . U . . .
H103 H 0.8268 0.7227 -0.0068 0.055 Uiso 1 1 calc R . . . .
C104 C 0.95003(16) 0.49786(15) 0.13174(17) 0.0330(5) Uani 1 1 d . U . . .
H104 H 0.9654 0.4503 0.1631 0.040 Uiso 1 1 calc R . . . .
C105 C 0.37467(18) 0.71155(16) 0.21896(17) 0.0364(6) Uani 1 1 d . U . . .
H10M H 0.3896 0.7444 0.2401 0.055 Uiso 1 1 calc GR . . . .
H10N H 0.3570 0.6679 0.2602 0.055 Uiso 1 1 calc GR . . . .
H10O H 0.3272 0.7411 0.2020 0.055 Uiso 1 1 calc GR . . . .
C111 C 0.8213(2) 0.40257(19) 0.20802(19) 0.0450(7) Uani 1 1 d . U . . .
H11G H 0.8430 0.3926 0.1540 0.067 Uiso 1 1 calc GR . . . .
H11H H 0.7715 0.3798 0.2419 0.067 Uiso 1 1 calc GR . . . .
H11I H 0.8667 0.3799 0.2290 0.067 Uiso 1 1 calc GR . . . .
C112 C 0.88787(19) 0.54368(15) -0.30741(16) 0.0378(6) Uani 1 1 d . U . . .
H112 H 0.9222 0.5795 -0.3409 0.045 Uiso 1 1 calc R . . . .
C118 C 0.79444(18) 0.48825(17) 0.20673(17) 0.0391(6) Uani 1 1 d . U . . .
H118 H 0.7417 0.5085 0.1940 0.047 Uiso 1 1 calc R . . . .
C119 C 0.8809(2) 0.77904(19) 0.0300(3) 0.0703(12) Uani 1 1 d . U . . .
H11J H 0.8403 0.7732 0.0854 0.105 Uiso 1 1 calc GR . . . .
H11K H 0.8612 0.8292 0.0014 0.105 Uiso 1 1 calc GR . . . .
H11L H 0.9381 0.7754 0.0278 0.105 Uiso 1 1 calc GR . . . .
C123 C 0.7705(2) 0.5055(2) 0.28864(19) 0.0537(9) Uani 1 1 d . U . . .
H12D H 0.8214 0.4872 0.3022 0.081 Uiso 1 1 calc GR . . . .
H12E H 0.7252 0.4794 0.3283 0.081 Uiso 1 1 calc GR . . . .
H12F H 0.7495 0.5609 0.2878 0.081 Uiso 1 1 calc GR . . . .
C125 C 0.9468(3) 0.7222(3) -0.0945(3) 0.0747(13) Uani 1 1 d . U . . .
H12G H 1.0042 0.7206 -0.0987 0.112 Uiso 1 1 calc GR . . . .
H12H H 0.9257 0.7707 -0.1244 0.112 Uiso 1 1 calc GR . . . .
H12I H 0.9499 0.6793 -0.1161 0.112 Uiso 1 1 calc GR . . . .
N2 N 1.1377(4) 0.2990(3) -0.2212(3) 0.0837(16) Uiso 0.760(5) 1 d . . P A 1
C1 C 1.0522(5) 0.3926(4) -0.2901(4) 0.091(2) Uiso 0.760(5) 1 d . U P A 1
H1A H 1.0815 0.3940 -0.3475 0.136 Uiso 0.760(5) 1 calc GR . P A 1
H1B H 1.0380 0.4442 -0.2785 0.136 Uiso 0.760(5) 1 calc GR . P A 1
H1C H 0.9992 0.3748 -0.2704 0.136 Uiso 0.760(5) 1 calc GR . P A 1
C2 C 1.1059(3) 0.3430(3) -0.2531(3) 0.0497(11) Uiso 0.760(5) 1 d . U P A 1
N0AA N 1.0878(9) 0.6028(8) -0.4924(8) 0.267(5) Uiso 1 1 d . . . . .
C1B C 1.1596(7) 0.5377(6) -0.4921(6) 0.162(3) Uiso 1 1 d . U . . .
C6 C 1.2331(7) 0.4676(6) -0.4792(6) 0.177(4) Uiso 1 1 d . U . . .
H6A H 1.2888 0.4750 -0.5209 0.266 Uiso 1 1 calc GR . . . .
H6B H 1.2224 0.4203 -0.4814 0.266 Uiso 1 1 calc GR . . . .
H6C H 1.2339 0.4639 -0.4273 0.266 Uiso 1 1 calc GR . . . .
N1C N 0.9847(7) 0.6495(6) 0.7325(6) 0.207(4) Uiso 1 1 d . . . . .
C1C C 1.0334(4) 0.6798(4) 0.6646(4) 0.0990(16) Uiso 1 1 d . U . . .
C1A C 1.0754(3) 0.7171(3) 0.6013(3) 0.0492(13) Uiso 0.748(9) 1 d . U P B 1
H1AA H 1.0892 0.6925 0.5570 0.074 Uiso 1 1 calc GR . . . .
H1AB H 1.1290 0.7187 0.6033 0.074 Uiso 1 1 calc GR . . . .
H1AC H 1.0412 0.7695 0.5939 0.074 Uiso 1 1 calc GR . . . .
C1D C 1.0670(9) 0.6629(8) 0.5587(9) 0.051(4) Uiso 0.252(9) 1 d . U P B 2
N116 N 0.3782(2) 0.5070(2) 0.3151(2) 0.0641(9) Uani 1 1 d . . . . .
C114 C 0.3398(2) 0.39338(17) 0.29762(18) 0.0441(7) Uani 1 1 d . U . . .
H11M H 0.3258 0.4079 0.2505 0.066 Uiso 1 1 calc GR . . . .
H11N H 0.2900 0.3796 0.3444 0.066 Uiso 1 1 calc GR . . . .
H11O H 0.3893 0.3493 0.2912 0.066 Uiso 1 1 calc GR . . . .
C117 C 0.3608(2) 0.4573(2) 0.30772(19) 0.0442(7) Uani 1 1 d . U . . .
N106 N 0.6276(2) 0.7778(2) 0.31317(18) 0.0586(8) Uani 1 1 d . . . . .
C108 C 0.5011(2) 0.73616(18) 0.4377(2) 0.0461(7) Uani 1 1 d . U . . .
H10P H 0.4579 0.7320 0.4214 0.069 Uiso 1 1 calc GR . . . .
H10Q H 0.4753 0.7745 0.4725 0.069 Uiso 1 1 calc GR . . . .
H10R H 0.5217 0.6864 0.4662 0.069 Uiso 1 1 calc GR . . . .
C115 C 0.57277(19) 0.75918(17) 0.36819(19) 0.0376(6) Uani 1 1 d . U . . .
N126 N 0.4623(4) 0.4480(2) 0.4642(3) 0.1002(16) Uani 1 1 d . . . . .
C122 C 0.4889(3) 0.4952(2) 0.4138(3) 0.0640(11) Uani 1 1 d . U . . .
C127 C 0.5215(3) 0.5562(3) 0.3502(3) 0.0722(12) Uani 1 1 d . U . . .
H12J H 0.5616 0.5347 0.3021 0.108 Uiso 1 1 calc GR . . . .
H12K H 0.5516 0.5804 0.3658 0.108 Uiso 1 1 calc GR . . . .
H12L H 0.4733 0.5946 0.3397 0.108 Uiso 1 1 calc GR . . . .
N2A N 1.1045(6) 0.3454(6) -0.3696(6) 0.036(2) Uiso 0.240(5) 1 d . . P A 2
C0AB C 1.0890(11) 0.3274(10) -0.4760(10) 0.059(4) Uiso 0.240(5) 1 d . U P A 2
H0AA H 1.1428 0.3418 -0.5149 0.089 Uiso 0.240(5) 1 calc GR . P A 2
H0AB H 1.0472 0.3418 -0.5009 0.089 Uiso 0.240(5) 1 calc GR . P A 2
H0AC H 1.1003 0.2719 -0.4573 0.089 Uiso 0.240(5) 1 calc GR . P A 2
C2A C 1.0568(9) 0.3643(8) -0.4141(8) 0.046(2) Uiso 0.240(5) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P3 2.0792(7) . ?
P1 O1 1.6504(15) . ?
P1 C0AA 1.6738(18) . ?
P1 C3 1.6606(19) . ?
P3 C14 1.924(2) . ?
O1 C39 1.386(2) . ?
C0AA C35 1.446(3) . ?
C0AA C72 1.414(3) . ?
C3 C61 1.421(3) . ?
C3 C67 1.446(3) . ?
C14 C16 1.540(3) . ?
C14 C30 1.517(3) . ?
C14 C39 1.496(3) . ?
C15 C44 1.393(3) . ?
C15 C47 1.387(3) . ?
C16 C60 1.379(3) . ?
C16 C63 1.395(3) . ?
C17 C25 1.474(3) . ?
C17 C29 1.398(3) . ?
C17 C65 1.404(3) . ?
C18 C25 1.486(3) . ?
C18 C30 1.361(3) . ?
C18 C44 1.488(3) . ?
C19 C23 1.519(3) . ?
C19 C35 1.406(3) . ?
C19 C59 1.395(3) . ?
C20 C32 1.395(3) . ?
C20 C48 1.384(3) . ?
C23 C92 1.526(3) . ?
C23 C110 1.532(3) . ?
C24 C33 1.398(3) . ?
C24 C35 1.400(3) . ?
C24 C74 1.515(3) . ?
C25 C39 1.347(3) . ?
C28 C38 1.392(3) . ?
C28 C48 1.383(3) . ?
C29 C79 1.391(3) . ?
C30 C43 1.471(3) . ?
C31 C36 1.393(3) . ?
C31 C52 1.387(3) . ?
C32 C67 1.405(3) . ?
C32 C85 1.519(3) . ?
C33 C68 1.373(3) . ?
C36 C44 1.392(3) . ?
C38 C57 1.525(3) . ?
C38 C67 1.398(3) . ?
C43 C71 1.401(3) . ?
C43 C80 1.403(3) . ?
C47 C52 1.384(3) . ?
C57 C107 1.534(3) . ?
C57 C109 1.526(4) . ?
C59 C68 1.387(3) . ?
C60 C101 1.396(3) . ?
C61 C72 1.323(3) . ?
C63 C94 1.386(3) . ?
C65 C97 1.381(3) . ?
C71 C91 1.390(3) . ?
C74 C102 1.533(4) . ?
C74 C121 1.536(3) . ?
C75 C94 1.378(4) . ?
C75 C101 1.374(4) . ?
C78 C79 1.382(4) . ?
C78 C97 1.394(4) . ?
C80 C96 1.389(3) . ?
C85 C99 1.518(3) . ?
C85 C113 1.527(4) . ?
C91 C98 1.385(4) . ?
C96 C98 1.388(4) . ?
P2 P4 2.0685(8) . ?
P2 O2 1.6573(15) . ?
P2 C4 1.6798(18) . ?
P2 C8 1.664(2) . ?
P4 C13 1.916(2) . ?
O2 C21 1.389(2) . ?
C4 C10 1.441(3) . ?
C4 C62 1.410(3) . ?
C5 C12 1.476(3) . ?
C5 C45 1.405(3) . ?
C5 C46 1.401(3) . ?
C7 C22 1.489(3) . ?
C7 C27 1.394(3) . ?
C7 C41 1.393(3) . ?
C8 C37 1.450(3) . ?
C8 C49 1.415(3) . ?
C9 C13 1.518(3) . ?
C9 C22 1.358(3) . ?
C9 C42 1.480(3) . ?
C10 C34 1.400(3) . ?
C10 C53 1.409(3) . ?
C11 C13 1.540(3) . ?
C11 C26 1.396(3) . ?
C11 C56 1.401(3) . ?
C12 C21 1.352(3) . ?
C12 C22 1.488(3) . ?
C13 C21 1.496(3) . ?
C26 C40 1.393(3) . ?
C27 C87 1.389(3) . ?
C34 C51 1.398(3) . ?
C34 C54 1.515(3) . ?
C37 C88 1.395(3) . ?
C37 C90 1.387(3) . ?
C40 C50 1.387(3) . ?
C41 C84 1.391(3) . ?
C42 C76 1.400(3) . ?
C42 C89 1.397(3) . ?
C45 C73 1.387(3) . ?
C46 C58 1.391(3) . ?
C49 C62 1.329(3) . ?
C50 C64 1.388(3) . ?
C51 C69 1.376(4) . ?
C53 C70 1.520(3) . ?
C53 C82 1.392(3) . ?
C54 C100 1.526(3) . ?
C54 C105 1.535(3) . ?
C55 C84 1.382(4) . ?
C55 C87 1.383(4) . ?
C56 C64 1.383(3) . ?
C58 C66 1.386(3) . ?
C66 C73 1.386(3) . ?
C69 C82 1.387(3) . ?
C70 C81 1.531(3) . ?
C70 C86 1.536(3) . ?
C76 C77 1.387(3) . ?
C77 C95 1.386(4) . ?
C83 C93 1.371(4) . ?
C83 C104 1.375(4) . ?
C88 C93 1.393(3) . ?
C88 C103 1.518(4) . ?
C89 C112 1.389(4) . ?
C90 C104 1.399(3) . ?
C90 C118 1.520(4) . ?
C95 C112 1.384(4) . ?
C103 C119 1.526(5) . ?
C103 C125 1.513(6) . ?
C111 C118 1.514(5) . ?
C118 C123 1.533(5) . ?
N2 C2 1.040(7) . ?
C1 C2 1.383(8) . ?
N0AA C1B 1.451(14) . ?
N0AA C1D 1.549(18) 1_554 ?
C1B C6 1.574(13) . ?
N1C C1C 1.285(11) . ?
C1C C1A 1.247(7) . ?
C1C C1D 1.932(16) . ?
C1D N0AA 1.549(18) 1_556 ?
N116 C117 1.134(5) . ?
C114 C117 1.449(5) . ?
N106 C115 1.129(4) . ?
C108 C115 1.447(4) . ?
N126 C122 1.142(7) . ?
C122 C127 1.454(7) . ?
N2A C2A 1.357(17) . ?
C0AB C2A 1.35(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 P3 101.82(6) . . ?
O1 P1 C0AA 101.87(9) . . ?
O1 P1 C3 114.06(9) . . ?
C0AA P1 P3 130.70(7) . . ?
C3 P1 P3 116.83(7) . . ?
C3 P1 C0AA 91.25(9) . . ?
C14 P3 P1 89.41(6) . . ?
C39 O1 P1 109.88(12) . . ?
C35 C0AA P1 128.66(14) . . ?
C72 C0AA P1 111.70(14) . . ?
C72 C0AA C35 119.64(17) . . ?
C61 C3 P1 112.49(14) . . ?
C61 C3 C67 118.85(18) . . ?
C67 C3 P1 126.80(14) . . ?
C16 C14 P3 116.03(14) . . ?
C30 C14 P3 115.10(14) . . ?
C30 C14 C16 110.14(16) . . ?
C39 C14 P3 101.36(13) . . ?
C39 C14 C16 111.89(16) . . ?
C39 C14 C30 100.91(16) . . ?
C47 C15 C44 120.5(2) . . ?
C60 C16 C14 123.68(19) . . ?
C60 C16 C63 118.0(2) . . ?
C63 C16 C14 118.27(18) . . ?
C29 C17 C25 122.70(19) . . ?
C29 C17 C65 117.73(19) . . ?
C65 C17 C25 119.56(19) . . ?
C25 C18 C44 122.66(17) . . ?
C30 C18 C25 110.65(18) . . ?
C30 C18 C44 126.62(19) . . ?
C35 C19 C23 121.92(19) . . ?
C59 C19 C23 120.9(2) . . ?
C59 C19 C35 117.2(2) . . ?
C48 C20 C32 121.2(2) . . ?
C19 C23 C92 113.1(2) . . ?
C19 C23 C110 111.6(2) . . ?
C92 C23 C110 109.8(2) . . ?
C33 C24 C35 117.4(2) . . ?
C33 C24 C74 119.4(2) . . ?
C35 C24 C74 123.18(19) . . ?
C17 C25 C18 128.19(18) . . ?
C39 C25 C17 126.36(19) . . ?
C39 C25 C18 105.39(17) . . ?
C48 C28 C38 121.4(2) . . ?
C79 C29 C17 120.8(2) . . ?
C18 C30 C14 109.11(17) . . ?
C18 C30 C43 128.01(19) . . ?
C43 C30 C14 122.47(17) . . ?
C52 C31 C36 120.4(2) . . ?
C20 C32 C67 117.2(2) . . ?
C20 C32 C85 121.6(2) . . ?
C67 C32 C85 121.25(19) . . ?
C68 C33 C24 121.2(2) . . ?
C19 C35 C0AA 118.05(19) . . ?
C24 C35 C0AA 119.12(19) . . ?
C24 C35 C19 122.67(19) . . ?
C44 C36 C31 120.27(19) . . ?
C28 C38 C57 119.6(2) . . ?
C28 C38 C67 117.4(2) . . ?
C67 C38 C57 123.00(19) . . ?
O1 C39 C14 117.54(17) . . ?
C25 C39 O1 128.12(18) . . ?
C25 C39 C14 113.80(18) . . ?
C71 C43 C30 120.34(19) . . ?
C71 C43 C80 117.4(2) . . ?
C80 C43 C30 122.30(19) . . ?
C15 C44 C18 119.61(18) . . ?
C36 C44 C15 118.90(19) . . ?
C36 C44 C18 121.37(18) . . ?
C52 C47 C15 120.5(2) . . ?
C28 C48 C20 120.0(2) . . ?
C47 C52 C31 119.4(2) . . ?
C38 C57 C107 110.43(19) . . ?
C38 C57 C109 112.2(2) . . ?
C109 C57 C107 110.6(2) . . ?
C68 C59 C19 121.1(2) . . ?
C16 C60 C101 120.8(2) . . ?
C72 C61 C3 111.42(19) . . ?
C94 C63 C16 120.8(2) . . ?
C97 C65 C17 121.3(2) . . ?
C32 C67 C3 119.02(19) . . ?
C38 C67 C3 118.02(19) . . ?
C38 C67 C32 122.79(19) . . ?
C33 C68 C59 120.5(2) . . ?
C91 C71 C43 121.2(2) . . ?
C61 C72 C0AA 112.49(19) . . ?
C24 C74 C102 110.7(2) . . ?
C24 C74 C121 111.5(2) . . ?
C102 C74 C121 111.1(2) . . ?
C101 C75 C94 118.9(2) . . ?
C79 C78 C97 119.2(2) . . ?
C78 C79 C29 120.7(2) . . ?
C96 C80 C43 121.2(2) . . ?
C32 C85 C113 111.1(2) . . ?
C99 C85 C32 113.8(2) . . ?
C99 C85 C113 109.1(2) . . ?
C98 C91 C71 120.6(2) . . ?
C75 C94 C63 120.7(2) . . ?
C98 C96 C80 120.5(2) . . ?
C65 C97 C78 120.3(2) . . ?
C91 C98 C96 119.1(2) . . ?
C75 C101 C60 120.8(2) . . ?
O2 P2 P4 102.93(6) . . ?
O2 P2 C4 101.59(8) . . ?
O2 P2 C8 113.08(9) . . ?
C4 P2 P4 130.52(7) . . ?
C8 P2 P4 116.69(7) . . ?
C8 P2 C4 91.36(9) . . ?
C13 P4 P2 89.42(7) . . ?
C21 O2 P2 109.43(12) . . ?
C10 C4 P2 125.90(14) . . ?
C62 C4 P2 111.59(14) . . ?
C62 C4 C10 121.54(17) . . ?
C45 C5 C12 122.51(19) . . ?
C46 C5 C12 119.83(18) . . ?
C46 C5 C45 117.64(19) . . ?
C27 C7 C22 119.10(19) . . ?
C41 C7 C22 122.05(19) . . ?
C41 C7 C27 118.85(19) . . ?
C37 C8 P2 126.24(16) . . ?
C49 C8 P2 112.19(15) . . ?
C49 C8 C37 120.50(18) . . ?
C22 C9 C13 109.55(18) . . ?
C22 C9 C42 127.12(19) . . ?
C42 C9 C13 122.50(18) . . ?
C34 C10 C4 119.35(19) . . ?
C34 C10 C53 122.06(19) . . ?
C53 C10 C4 118.56(18) . . ?
C26 C11 C13 123.17(18) . . ?
C26 C11 C56 118.20(19) . . ?
C56 C11 C13 118.62(18) . . ?
C5 C12 C22 128.33(18) . . ?
C21 C12 C5 126.44(19) . . ?
C21 C12 C22 105.22(17) . . ?
C9 C13 P4 114.95(14) . . ?
C9 C13 C11 109.58(16) . . ?
C11 C13 P4 115.16(13) . . ?
C21 C13 P4 103.47(13) . . ?
C21 C13 C9 100.54(16) . . ?
C21 C13 C11 112.04(16) . . ?
O2 C21 C13 117.61(16) . . ?
C12 C21 O2 127.84(18) . . ?
C12 C21 C13 113.92(18) . . ?
C9 C22 C7 124.60(19) . . ?
C9 C22 C12 110.44(18) . . ?
C12 C22 C7 124.92(18) . . ?
C40 C26 C11 120.7(2) . . ?
C87 C27 C7 120.4(2) . . ?
C10 C34 C54 122.97(19) . . ?
C51 C34 C10 117.4(2) . . ?
C51 C34 C54 119.6(2) . . ?
C88 C37 C8 119.0(2) . . ?
C90 C37 C8 118.7(2) . . ?
C90 C37 C88 122.3(2) . . ?
C50 C40 C26 120.5(2) . . ?
C84 C41 C7 120.3(2) . . ?
C76 C42 C9 121.0(2) . . ?
C89 C42 C9 120.9(2) . . ?
C89 C42 C76 118.1(2) . . ?
C73 C45 C5 120.9(2) . . ?
C58 C46 C5 121.1(2) . . ?
C62 C49 C8 111.9(2) . . ?
C40 C50 C64 119.2(2) . . ?
C69 C51 C34 121.5(2) . . ?
C10 C53 C70 122.39(19) . . ?
C82 C53 C10 117.8(2) . . ?
C82 C53 C70 119.7(2) . . ?
C34 C54 C100 111.51(19) . . ?
C34 C54 C105 110.98(19) . . ?
C100 C54 C105 110.6(2) . . ?
C84 C55 C87 119.6(2) . . ?
C64 C56 C11 120.86(19) . . ?
C66 C58 C46 120.3(2) . . ?
C49 C62 C4 112.34(19) . . ?
C56 C64 C50 120.6(2) . . ?
C58 C66 C73 119.5(2) . . ?
C51 C69 C82 120.1(2) . . ?
C53 C70 C81 112.76(19) . . ?
C53 C70 C86 109.91(19) . . ?
C81 C70 C86 110.69(19) . . ?
C66 C73 C45 120.5(2) . . ?
C77 C76 C42 121.1(2) . . ?
C95 C77 C76 119.9(3) . . ?
C69 C82 C53 120.9(2) . . ?
C93 C83 C104 120.0(2) . . ?
C55 C84 C41 120.4(2) . . ?
C55 C87 C27 120.4(2) . . ?
C37 C88 C103 122.9(2) . . ?
C93 C88 C37 117.7(2) . . ?
C93 C88 C103 119.4(2) . . ?
C112 C89 C42 120.7(2) . . ?
C37 C90 C104 117.5(2) . . ?
C37 C90 C118 122.4(2) . . ?
C104 C90 C118 120.0(2) . . ?
C83 C93 C88 121.2(2) . . ?
C112 C95 C77 119.7(2) . . ?
C88 C103 C119 109.8(3) . . ?
C125 C103 C88 113.2(3) . . ?
C125 C103 C119 112.1(3) . . ?
C83 C104 C90 121.2(2) . . ?
C95 C112 C89 120.4(3) . . ?
C90 C118 C123 110.8(3) . . ?
C111 C118 C90 112.3(2) . . ?
C111 C118 C123 110.5(2) . . ?
N2 C2 C1 168.8(7) . . ?
C1B N0AA C1D 117.0(12) . 1_554 ?
N0AA C1B C6 171.9(11) . . ?
N1C C1C C1D 131.6(8) . . ?
C1A C1C N1C 172.8(8) . . ?
N0AA C1D C1C 145.2(11) 1_556 . ?
N116 C117 C114 179.2(4) . . ?
N106 C115 C108 178.6(4) . . ?
N126 C122 C127 179.1(6) . . ?
C0AB C2A N2A 116.3(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
