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

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

data_mkt1_0m
_database_code_depnum_ccdc_archive 'CCDC 1584766'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;
_audit_creation_date             2017-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'F0.8 P0.44, F5.2 P0.56, 2(C38 H50 N4 O2 P), F6 P'
_chemical_formula_sum            'C76 H100 F12 N8 O4 P4'
_chemical_formula_weight         1541.51
_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'
F F 0.0171 0.0103 '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                   14.105(2)
_cell_length_b                   14.414(2)
_cell_length_c                   18.746(3)
_cell_angle_alpha                72.154(2)
_cell_angle_beta                 87.487(2)
_cell_angle_gamma                87.452(2)
_cell_volume                     3622.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40215
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.684
_diffrn_reflns_theta_min         1.142
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                9136
_reflns_number_total             13669
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         13669
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.005
_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)+(0.0431P)²+1.2785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(P0AA) \\sim Ueq, Uanis(F0AA) \\sim Ueq, Uanis(F1AA) \\sim Ueq,
Uanis(F2AA) \\sim Ueq, Uanis(F3AA) \\sim Ueq, Uanis(F4AA) \\sim Ueq,
Uanis(F5AA) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(P0AA) = Uanis(F0AA) = Uanis(F1AA) = Uanis(F2AA) = Uanis(F3AA) =
Uanis(F4AA) = Uanis(F5AA)
3. Others
 Sof(F0AA)=Sof(F1AA)=Sof(F2AA)=Sof(F3AA)=Sof(F4AA)=Sof(F5AA)=1-FVAR(1)
 Sof(F2A)=Sof(F1A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
 Sof(P0AA)=1-FVAR(2)
 Sof(P2A)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C23A(H23A,H23B), C25A(H25A,H25B), C27A(H27A,H27B), C29A(H29A,
 H29B), C31A(H31A,H31B), C33A(H33A,H33B), C35A(H35A,H35B), C21B(H21C,H21D),
 C23B(H23C,H23D), C25B(H25C,H25D), C27B(H27C,H27D), C29B(H29C,H29D), C31B(H31C,
 H31D), C33B(H33C,H33D), C35B(H35C,H35D)
4.b Aromatic/amide H refined with riding coordinates:
 C9A(H9A), C10A(H10A), C19A(H19A), C20A(H20A), C9B(H9B), C10B(H10B),
 C19B(H19B), C20B(H20B)
4.c Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C24A(H24A,H24B,H24C), C26A(H26A,H26B,H26C), C28A(H28A,
 H28B,H28C), C30A(H30A,H30B,H30C), C32A(H32A,H32B,H32C), C34A(H34A,H34B,H34C),
 C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C38A(H38A,H38B,H38C), C22B(H22D,
 H22E,H22F), C24B(H24D,H24E,H24F), C26B(H26D,H26E,H26F), C28B(H28D,H28E,H28F),
 C30B(H30D,H30E,H30F), C32B(H32D,H32E,H32F), C34B(H34D,H34E,H34F), C36B(H36D,
 H36E,H36F), C37B(H37D,H37E,H37F), C38B(H38D,H38E,H38F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
P0AA P 0.6822(6) 0.6006(8) 0.1491(6) 0.065(3) Uani 0.44(4) 1 d . U P A 2
F0AA F 0.740(3) 0.536(3) 0.1199(17) 0.065(3) Uani 0.133(4) 1 d . U P A 2
F1AA F 0.7217(13) 0.6855(15) 0.0653(11) 0.065(3) Uani 0.133(4) 1 d . U P A 2
F2A F 0.69930(18) 0.70398(17) 0.10672(15) 0.0530(8) Uani 0.867(4) 1 d . . P A 1
F2AA F 0.6539(12) 0.5387(18) 0.2184(11) 0.065(3) Uani 0.133(4) 1 d . U P A 2
F3AA F 0.6318(12) 0.6962(17) 0.1677(11) 0.065(3) Uani 0.133(4) 1 d . U P A 2
F4AA F 0.606(3) 0.594(4) 0.090(2) 0.065(3) Uani 0.133(4) 1 d . U P A 2
F5AA F 0.7724(15) 0.6406(19) 0.1810(12) 0.065(3) Uani 0.133(4) 1 d . U P A 2
P1A P 0.25190(4) 0.89819(5) 0.87745(4) 0.01277(15) Uani 1 1 d . . . . .
O1A O 0.23769(11) 0.78796(12) 0.87007(9) 0.0145(4) Uani 1 1 d . . . . .
O2A O 0.25232(11) 1.01031(12) 0.88149(9) 0.0156(4) Uani 1 1 d . . . . .
N1A N 0.13002(14) 0.88962(15) 0.92021(11) 0.0137(5) Uani 1 1 d . . . . .
N2A N 0.28866(14) 0.84253(15) 0.97584(11) 0.0144(5) Uani 1 1 d . . . . .
N3A N 0.37373(14) 0.90376(15) 0.83434(11) 0.0133(5) Uani 1 1 d . . . . .
N4A N 0.21456(14) 0.94648(15) 0.77930(11) 0.0128(5) Uani 1 1 d . . . . .
C1A C 0.04265(17) 0.93563(19) 0.90334(14) 0.0156(6) Uani 1 1 d . . . . .
C2A C -0.01919(17) 0.9022(2) 0.96846(15) 0.0179(6) Uani 1 1 d . . . . .
C3A C 0.02971(17) 0.8366(2) 1.02415(14) 0.0170(6) Uani 1 1 d . . . . .
C4A C 0.12502(17) 0.83273(19) 0.99454(14) 0.0155(6) Uani 1 1 d . . . . .
C5A C 0.21412(17) 0.80303(19) 1.02507(14) 0.0147(6) Uani 1 1 d . . . . .
C6A C 0.24901(18) 0.75324(19) 1.09801(14) 0.0168(6) Uani 1 1 d . . . . .
C7A C 0.34427(18) 0.7690(2) 1.09341(14) 0.0179(6) Uani 1 1 d . . . . .
C8A C 0.37015(17) 0.8219(2) 1.01720(14) 0.0170(6) Uani 1 1 d . . . . .
C9A C 0.46364(18) 0.8436(2) 0.99451(15) 0.0222(6) Uani 1 1 d . . . . .
H9A H 0.506189 0.831827 1.034472 0.027 Uiso 1 1 calc R . . . .
C10A C 0.50524(18) 0.8790(2) 0.92461(15) 0.0218(6) Uani 1 1 d . . . . .
H10A H 0.571055 0.890571 0.924370 0.026 Uiso 1 1 calc R . . . .
C11A C 0.46755(17) 0.90093(19) 0.85402(14) 0.0163(6) Uani 1 1 d . . . . .
C12A C 0.52686(17) 0.91626(19) 0.78722(14) 0.0159(6) Uani 1 1 d . . . . .
C13A C 0.47030(17) 0.92198(18) 0.72857(14) 0.0140(6) Uani 1 1 d . . . . .
C14A C 0.37426(17) 0.91809(18) 0.75765(14) 0.0141(6) Uani 1 1 d . . . . .
C15A C 0.28466(17) 0.93962(18) 0.72716(14) 0.0133(6) Uani 1 1 d . . . . .
C16A C 0.24745(18) 0.96890(18) 0.65327(14) 0.0158(6) Uani 1 1 d . . . . .
C17A C 0.15569(18) 1.00000(18) 0.66137(14) 0.0161(6) Uani 1 1 d . . . . .
C18A C 0.13506(17) 0.98784(18) 0.73954(14) 0.0148(6) Uani 1 1 d . . . . .
C19A C 0.04876(18) 1.01708(19) 0.76470(15) 0.0187(6) Uani 1 1 d . . . . .
H19A H 0.010162 1.057981 0.726551 0.022 Uiso 1 1 calc R . . . .
C20A C 0.00994(18) 0.99649(19) 0.83592(15) 0.0190(6) Uani 1 1 d . . . . .
H20A H -0.049089 1.029368 0.839615 0.023 Uiso 1 1 calc R . . . .
C21A C -0.12247(17) 0.9336(2) 0.97152(16) 0.0233(7) Uani 1 1 d . . . . .
H21A H -0.130230 1.003171 0.941798 0.028 Uiso 1 1 calc R . . . .
H21B H -0.142058 0.927411 1.024101 0.028 Uiso 1 1 calc R . . . .
C22A C -0.18687(19) 0.8732(3) 0.94130(18) 0.0360(8) Uani 1 1 d . . . . .
H22A H -0.169041 0.880708 0.888751 0.054 Uiso 1 1 calc GR . . . .
H22B H -0.253022 0.895609 0.944834 0.054 Uiso 1 1 calc GR . . . .
H22C H -0.179958 0.804337 0.970877 0.054 Uiso 1 1 calc GR . . . .
C23A C -0.01266(19) 0.7816(2) 1.09922(15) 0.0270(7) Uani 1 1 d . . . . .
H23A H -0.069831 0.818066 1.109988 0.032 Uiso 1 1 calc R . . . .
H23B H 0.033686 0.777240 1.138377 0.032 Uiso 1 1 calc R . . . .
C24A C -0.0399(2) 0.6793(3) 1.10289(19) 0.0483(10) Uani 1 1 d . . . . .
H24A H -0.088003 0.683251 1.065783 0.072 Uiso 1 1 calc GR . . . .
H24B H -0.065706 0.645706 1.153155 0.072 Uiso 1 1 calc GR . . . .
H24C H 0.016388 0.642905 1.092081 0.072 Uiso 1 1 calc GR . . . .
C25A C 0.19627(19) 0.6932(2) 1.16734(15) 0.0231(7) Uani 1 1 d . . . . .
H25A H 0.233554 0.632271 1.190204 0.028 Uiso 1 1 calc R . . . .
H25B H 0.134728 0.675125 1.152805 0.028 Uiso 1 1 calc R . . . .
C26A C 0.1781(2) 0.7470(2) 1.22536(16) 0.0323(8) Uani 1 1 d . . . . .
H26A H 0.238826 0.761881 1.242107 0.049 Uiso 1 1 calc GR . . . .
H26B H 0.141839 0.705869 1.268366 0.049 Uiso 1 1 calc GR . . . .
H26C H 0.141806 0.807844 1.202892 0.049 Uiso 1 1 calc GR . . . .
C27A C 0.41220(19) 0.7409(2) 1.15634(15) 0.0258(7) Uani 1 1 d . . . . .
H27A H 0.471794 0.713822 1.139640 0.031 Uiso 1 1 calc R . . . .
H27B H 0.384352 0.689526 1.199089 0.031 Uiso 1 1 calc R . . . .
C28A C 0.4347(2) 0.8282(2) 1.18209(16) 0.0313(8) Uani 1 1 d . . . . .
H28A H 0.453567 0.882636 1.138538 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.486630 0.810038 1.217270 0.047 Uiso 1 1 calc GR . . . .
H28C H 0.378180 0.847813 1.206963 0.047 Uiso 1 1 calc GR . . . .
C29A C 0.63315(17) 0.9233(2) 0.78330(15) 0.0194(6) Uani 1 1 d . . . . .
H29A H 0.652262 0.948959 0.823654 0.023 Uiso 1 1 calc R . . . .
H29B H 0.651930 0.970864 0.734796 0.023 Uiso 1 1 calc R . . . .
C30A C 0.68747(19) 0.8270(2) 0.79084(17) 0.0295(7) Uani 1 1 d . . . . .
H30A H 0.674916 0.781551 0.840894 0.044 Uiso 1 1 calc GR . . . .
H30B H 0.755658 0.838646 0.783634 0.044 Uiso 1 1 calc GR . . . .
H30C H 0.666725 0.799088 0.752825 0.044 Uiso 1 1 calc GR . . . .
C31A C 0.50645(18) 0.9241(2) 0.65206(15) 0.0208(6) Uani 1 1 d . . . . .
H31A H 0.571990 0.947992 0.644162 0.025 Uiso 1 1 calc R . . . .
H31B H 0.466265 0.970054 0.614060 0.025 Uiso 1 1 calc R . . . .
C32A C 0.5060(2) 0.8228(2) 0.64151(17) 0.0294(7) Uani 1 1 d . . . . .
H32A H 0.551788 0.779187 0.674805 0.044 Uiso 1 1 calc GR . . . .
H32B H 0.523527 0.827822 0.589316 0.044 Uiso 1 1 calc GR . . . .
H32C H 0.442345 0.796496 0.653664 0.044 Uiso 1 1 calc GR . . . .
C33A C 0.29336(19) 0.9677(2) 0.57963(14) 0.0200(6) Uani 1 1 d . . . . .
H33A H 0.246657 0.946754 0.550246 0.024 Uiso 1 1 calc R . . . .
H33B H 0.347041 0.919329 0.589265 0.024 Uiso 1 1 calc R . . . .
C34A C 0.3299(2) 1.0673(2) 0.53339(16) 0.0294(7) Uani 1 1 d . . . . .
H34A H 0.277230 1.115706 0.524040 0.044 Uiso 1 1 calc GR . . . .
H34B H 0.357305 1.063120 0.485470 0.044 Uiso 1 1 calc GR . . . .
H34C H 0.378727 1.086905 0.561059 0.044 Uiso 1 1 calc GR . . . .
C35A C 0.08352(18) 1.0335(2) 0.60130(14) 0.0199(6) Uani 1 1 d . . . . .
H35A H 0.116626 1.053689 0.551549 0.024 Uiso 1 1 calc R . . . .
H35B H 0.047006 1.090798 0.607674 0.024 Uiso 1 1 calc R . . . .
C36A C 0.01505(19) 0.9527(2) 0.60434(16) 0.0254(7) Uani 1 1 d . . . . .
H36A H 0.050351 0.897971 0.593772 0.038 Uiso 1 1 calc GR . . . .
H36B H -0.033524 0.978063 0.566814 0.038 Uiso 1 1 calc GR . . . .
H36C H -0.015468 0.930236 0.654362 0.038 Uiso 1 1 calc GR . . . .
C37A C 0.30940(19) 0.7119(2) 0.88280(16) 0.0239(7) Uani 1 1 d . . . . .
H37A H 0.355974 0.727067 0.840827 0.036 Uiso 1 1 calc GR . . . .
H37B H 0.280133 0.649990 0.886901 0.036 Uiso 1 1 calc GR . . . .
H37C H 0.341250 0.706485 0.929397 0.036 Uiso 1 1 calc GR . . . .
C38A C 0.32446(19) 1.0526(2) 0.91074(16) 0.0241(7) Uani 1 1 d . . . . .
H38A H 0.332210 1.016402 0.963822 0.036 Uiso 1 1 calc GR . . . .
H38B H 0.306559 1.120709 0.905679 0.036 Uiso 1 1 calc GR . . . .
H38C H 0.384423 1.049756 0.882901 0.036 Uiso 1 1 calc GR . . . .
P1B P 0.77961(4) 0.62547(5) 0.63125(4) 0.01191(15) Uani 1 1 d . . . . .
O1B O 0.80224(12) 0.51021(12) 0.64015(9) 0.0170(4) Uani 1 1 d . . . . .
O2B O 0.75296(11) 0.73952(12) 0.62765(9) 0.0140(4) Uani 1 1 d . . . . .
N1B N 0.74363(14) 0.58872(15) 0.73323(11) 0.0127(5) Uani 1 1 d . . . . .
N2B N 0.90002(14) 0.63118(15) 0.66635(11) 0.0126(5) Uani 1 1 d . . . . .
N3B N 0.81469(14) 0.66622(15) 0.52876(11) 0.0125(5) Uani 1 1 d . . . . .
N4B N 0.65736(13) 0.62499(15) 0.59620(11) 0.0121(5) Uani 1 1 d . . . . .
C1B C 0.66628(17) 0.55276(18) 0.77909(14) 0.0139(6) Uani 1 1 d . . . . .
C2B C 0.68753(18) 0.54670(19) 0.85457(14) 0.0166(6) Uani 1 1 d . . . . .
C3B C 0.77705(18) 0.57892(19) 0.85485(14) 0.0162(6) Uani 1 1 d . . . . .
C4B C 0.81303(17) 0.60159(18) 0.77892(14) 0.0140(6) Uani 1 1 d . . . . .
C5B C 0.90062(17) 0.62304(18) 0.74172(13) 0.0135(6) Uani 1 1 d . . . . .
C6B C 0.99566(17) 0.62833(18) 0.76356(14) 0.0149(6) Uani 1 1 d . . . . .
C7B C 1.05231(17) 0.63410(18) 0.70203(14) 0.0145(6) Uani 1 1 d . . . . .
C8B C 0.99340(17) 0.63883(19) 0.64016(14) 0.0150(6) Uani 1 1 d . . . . .
C9B C 1.03213(18) 0.65272(19) 0.56855(14) 0.0175(6) Uani 1 1 d . . . . .
H9B H 1.099562 0.651721 0.565779 0.021 Uiso 1 1 calc R . . . .
C10B C 0.99056(18) 0.66764(19) 0.50094(14) 0.0174(6) Uani 1 1 d . . . . .
H10B H 1.034092 0.674442 0.459661 0.021 Uiso 1 1 calc R . . . .
C11B C 0.89567(17) 0.67446(19) 0.48269(14) 0.0149(6) Uani 1 1 d . . . . .
C12B C 0.86745(18) 0.69687(18) 0.40636(14) 0.0149(6) Uani 1 1 d . . . . .
C13B C 0.77028(17) 0.70188(18) 0.40567(14) 0.0141(6) Uani 1 1 d . . . . .
C14B C 0.73837(17) 0.68391(18) 0.48189(14) 0.0129(5) Uani 1 1 d . . . . .
C15B C 0.65070(17) 0.66852(18) 0.51979(14) 0.0133(6) Uani 1 1 d . . . . .
C16B C 0.55354(17) 0.68004(18) 0.49887(14) 0.0146(6) Uani 1 1 d . . . . .
C17B C 0.50259(17) 0.63623(19) 0.56310(14) 0.0159(6) Uani 1 1 d . . . . .
C18B C 0.56676(17) 0.60056(18) 0.62381(14) 0.0146(6) Uani 1 1 d . . . . .
C19B C 0.53429(18) 0.55019(19) 0.69533(14) 0.0178(6) Uani 1 1 d . . . . .
H19B H 0.471599 0.527471 0.698248 0.021 Uiso 1 1 calc R . . . .
C20B C 0.57794(18) 0.5278(2) 0.76251(14) 0.0187(6) Uani 1 1 d . . . . .
H20B H 0.542116 0.489226 0.804323 0.022 Uiso 1 1 calc R . . . .
C21B C 0.61738(18) 0.5189(2) 0.91996(14) 0.0201(6) Uani 1 1 d . . . . .
H21C H 0.652029 0.500276 0.967346 0.024 Uiso 1 1 calc R . . . .
H21D H 0.582390 0.461598 0.918250 0.024 Uiso 1 1 calc R . . . .
C22B C 0.5464(2) 0.6032(2) 0.91880(17) 0.0347(8) Uani 1 1 d . . . . .
H22D H 0.580436 0.658230 0.924391 0.052 Uiso 1 1 calc GR . . . .
H22E H 0.499632 0.581561 0.960207 0.052 Uiso 1 1 calc GR . . . .
H22F H 0.513925 0.623498 0.871055 0.052 Uiso 1 1 calc GR . . . .
C23B C 0.81970(19) 0.5879(2) 0.92444(14) 0.0223(6) Uani 1 1 d . . . . .
H23C H 0.770316 0.613724 0.953163 0.027 Uiso 1 1 calc R . . . .
H23D H 0.870856 0.635652 0.909637 0.027 Uiso 1 1 calc R . . . .
C24B C 0.8604(2) 0.4917(2) 0.97503(16) 0.0359(8) Uani 1 1 d . . . . .
H24D H 0.810282 0.443956 0.989861 0.054 Uiso 1 1 calc GR . . . .
H24E H 0.885444 0.502037 1.019871 0.054 Uiso 1 1 calc GR . . . .
H24F H 0.911706 0.467363 0.947884 0.054 Uiso 1 1 calc GR . . . .
C25B C 1.02877(18) 0.6314(2) 0.83786(15) 0.0231(7) Uani 1 1 d . . . . .
H25C H 1.096848 0.611415 0.842497 0.028 Uiso 1 1 calc R . . . .
H25D H 0.992886 0.584426 0.878712 0.028 Uiso 1 1 calc R . . . .
C26B C 1.0150(2) 0.7334(2) 0.84647(17) 0.0353(8) Uani 1 1 d . . . . .
H26D H 1.055853 0.778751 0.809487 0.053 Uiso 1 1 calc GR . . . .
H26E H 1.031931 0.731375 0.897083 0.053 Uiso 1 1 calc GR . . . .
H26F H 0.948501 0.755320 0.838340 0.053 Uiso 1 1 calc GR . . . .
C27B C 1.15942(17) 0.6350(2) 0.69878(15) 0.0184(6) Uani 1 1 d . . . . .
H27C H 1.183700 0.604301 0.660745 0.022 Uiso 1 1 calc R . . . .
H27D H 1.183370 0.595049 0.747954 0.022 Uiso 1 1 calc R . . . .
C28B C 1.19846(19) 0.7364(2) 0.67968(18) 0.0307(7) Uani 1 1 d . . . . .
H28D H 1.181817 0.773998 0.628454 0.046 Uiso 1 1 calc GR . . . .
H28E H 1.267697 0.731445 0.683415 0.046 Uiso 1 1 calc GR . . . .
H28F H 1.171093 0.769271 0.714830 0.046 Uiso 1 1 calc GR . . . .
C29B C 0.93328(18) 0.7033(2) 0.33969(14) 0.0190(6) Uani 1 1 d . . . . .
H29C H 0.991724 0.736071 0.344777 0.023 Uiso 1 1 calc R . . . .
H29D H 0.902147 0.743298 0.293476 0.023 Uiso 1 1 calc R . . . .
C30B C 0.9597(2) 0.6025(2) 0.33290(16) 0.0264(7) Uani 1 1 d . . . . .
H30D H 0.991125 0.563026 0.378379 0.040 Uiso 1 1 calc GR . . . .
H30E H 1.002772 0.609014 0.289315 0.040 Uiso 1 1 calc GR . . . .
H30F H 0.902037 0.570557 0.326656 0.040 Uiso 1 1 calc GR . . . .
C31B C 0.71323(18) 0.71273(19) 0.33732(14) 0.0189(6) Uani 1 1 d . . . . .
H31C H 0.649743 0.686018 0.353977 0.023 Uiso 1 1 calc R . . . .
H31D H 0.744738 0.672752 0.308054 0.023 Uiso 1 1 calc R . . . .
C32B C 0.7002(2) 0.8166(2) 0.28593(16) 0.0278(7) Uani 1 1 d . . . . .
H32D H 0.669304 0.857185 0.314186 0.042 Uiso 1 1 calc GR . . . .
H32E H 0.660646 0.816949 0.244165 0.042 Uiso 1 1 calc GR . . . .
H32F H 0.762376 0.842578 0.266310 0.042 Uiso 1 1 calc GR . . . .
C33B C 0.51022(19) 0.7376(2) 0.42553(15) 0.0231(7) Uani 1 1 d . . . . .
H33C H 0.560955 0.773367 0.391268 0.028 Uiso 1 1 calc R . . . .
H33D H 0.463934 0.786488 0.434982 0.028 Uiso 1 1 calc R . . . .
C34B C 0.4601(2) 0.6755(2) 0.38653(16) 0.0321(8) Uani 1 1 d . . . . .
H34D H 0.506600 0.631483 0.372040 0.048 Uiso 1 1 calc GR . . . .
H34E H 0.429587 0.718115 0.341687 0.048 Uiso 1 1 calc GR . . . .
H34F H 0.411811 0.637113 0.420886 0.048 Uiso 1 1 calc GR . . . .
C35B C 0.39548(17) 0.6329(2) 0.57240(15) 0.0195(6) Uani 1 1 d . . . . .
H35C H 0.367265 0.683064 0.529242 0.023 Uiso 1 1 calc R . . . .
H35D H 0.375980 0.650076 0.618257 0.023 Uiso 1 1 calc R . . . .
C36B C 0.35494(19) 0.5348(2) 0.57793(16) 0.0260(7) Uani 1 1 d . . . . .
H36D H 0.383872 0.510635 0.538257 0.039 Uiso 1 1 calc GR . . . .
H36E H 0.286058 0.542395 0.572117 0.039 Uiso 1 1 calc GR . . . .
H36F H 0.368776 0.488177 0.626976 0.039 Uiso 1 1 calc GR . . . .
C37B C 0.7834(2) 0.4615(2) 0.58771(17) 0.0313(8) Uani 1 1 d . . . . .
H37D H 0.717305 0.474937 0.572643 0.047 Uiso 1 1 calc GR . . . .
H37E H 0.794010 0.391086 0.610558 0.047 Uiso 1 1 calc GR . . . .
H37F H 0.825869 0.484502 0.543528 0.047 Uiso 1 1 calc GR . . . .
C38B C 0.82104(19) 0.81406(19) 0.61416(15) 0.0204(6) Uani 1 1 d . . . . .
H38D H 0.857337 0.804457 0.659406 0.031 Uiso 1 1 calc GR . . . .
H38E H 0.788094 0.878061 0.601222 0.031 Uiso 1 1 calc GR . . . .
H38F H 0.864348 0.810753 0.572616 0.031 Uiso 1 1 calc GR . . . .
P2A P 0.6796(2) 0.5943(2) 0.15375(18) 0.0052(18) Uani 0.56(4) 1 d . . P A 1
P2B P 0.78397(5) 0.14147(6) 0.59670(4) 0.02171(18) Uani 1 1 d . . . . .
F1B F 0.77557(13) 0.25575(13) 0.55424(10) 0.0432(5) Uani 1 1 d . . . . .
F2B F 0.85272(11) 0.12733(13) 0.53042(9) 0.0337(4) Uani 1 1 d . . . . .
F3B F 0.87416(11) 0.15935(14) 0.63867(9) 0.0389(5) Uani 1 1 d . . . . .
F4B F 0.71507(12) 0.15606(13) 0.66257(9) 0.0372(4) Uani 1 1 d . . . . .
F5B F 0.79256(14) 0.02833(13) 0.63889(12) 0.0589(6) Uani 1 1 d . . . . .
F6B F 0.69397(12) 0.12565(16) 0.55373(12) 0.0580(6) Uani 1 1 d . . . . .
F1A F 0.7483(3) 0.5544(3) 0.09823(16) 0.0447(9) Uani 0.867(4) 1 d . . P A 1
F3A F 0.61051(13) 0.62992(19) 0.21068(13) 0.0369(7) Uani 0.867(4) 1 d . . P A 1
F4A F 0.65738(14) 0.48302(16) 0.20069(13) 0.0365(7) Uani 0.867(4) 1 d . . P A 1
F5A F 0.76711(15) 0.59042(17) 0.20545(13) 0.0331(6) Uani 0.867(4) 1 d . . P A 1
F6A F 0.5897(3) 0.5952(4) 0.10417(18) 0.0350(8) Uani 0.867(4) 1 d . . P A 1


_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
P0AA F0AA 1.43(4) . ?
P0AA F1AA 1.75(2) . ?
P0AA F2AA 1.39(2) . ?
P0AA F3AA 1.65(2) . ?
P0AA F4AA 1.61(4) . ?
P0AA F5AA 1.63(2) . ?
F2A P2A 1.587(3) . ?
P1A O1A 1.6580(18) . ?
P1A O2A 1.6412(18) . ?
P1A N1A 1.858(2) . ?
P1A N2A 1.859(2) . ?
P1A N3A 1.861(2) . ?
P1A N4A 1.848(2) . ?
O1A C37A 1.430(3) . ?
O2A C38A 1.420(3) . ?
N1A C1A 1.375(3) . ?
N1A C4A 1.384(3) . ?
N2A C5A 1.388(3) . ?
N2A C8A 1.385(3) . ?
N3A C11A 1.385(3) . ?
N3A C14A 1.388(3) . ?
N4A C15A 1.382(3) . ?
N4A C18A 1.382(3) . ?
C1A C2A 1.438(4) . ?
C1A C20A 1.384(4) . ?
C2A C3A 1.364(4) . ?
C2A C21A 1.510(3) . ?
C3A C4A 1.437(3) . ?
C3A C23A 1.500(4) . ?
C4A C5A 1.398(3) . ?
C5A C6A 1.433(4) . ?
C6A C7A 1.367(4) . ?
C6A C25A 1.508(4) . ?
C7A C8A 1.438(4) . ?
C7A C27A 1.499(4) . ?
C8A C9A 1.387(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.368(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.387(4) . ?
C11A C12A 1.439(3) . ?
C12A C13A 1.366(3) . ?
C12A C29A 1.504(3) . ?
C13A C14A 1.435(3) . ?
C13A C31A 1.493(3) . ?
C14A C15A 1.393(3) . ?
C15A C16A 1.434(3) . ?
C16A C17A 1.368(4) . ?
C16A C33A 1.503(4) . ?
C17A C18A 1.439(3) . ?
C17A C35A 1.504(3) . ?
C18A C19A 1.381(4) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.370(4) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.524(4) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.521(4) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.525(4) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.528(4) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.525(4) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.533(4) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.531(4) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.532(4) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
P1B O1B 1.6363(18) . ?
P1B O2B 1.6514(18) . ?
P1B N1B 1.874(2) . ?
P1B N2B 1.862(2) . ?
P1B N3B 1.879(2) . ?
P1B N4B 1.873(2) . ?
O1B C37B 1.412(3) . ?
O2B C38B 1.430(3) . ?
N1B C1B 1.376(3) . ?
N1B C4B 1.383(3) . ?
N2B C5B 1.382(3) . ?
N2B C8B 1.382(3) . ?
N3B C11B 1.388(3) . ?
N3B C14B 1.385(3) . ?
N4B C15B 1.382(3) . ?
N4B C18B 1.377(3) . ?
C1B C2B 1.435(3) . ?
C1B C20B 1.386(3) . ?
C2B C3B 1.365(3) . ?
C2B C21B 1.507(3) . ?
C3B C4B 1.434(3) . ?
C3B C23B 1.503(3) . ?
C4B C5B 1.391(3) . ?
C5B C6B 1.431(3) . ?
C6B C7B 1.357(3) . ?
C6B C25B 1.502(3) . ?
C7B C8B 1.439(3) . ?
C7B C27B 1.510(3) . ?
C8B C9B 1.386(4) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.372(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.388(3) . ?
C11B C12B 1.437(3) . ?
C12B C13B 1.370(3) . ?
C12B C29B 1.506(3) . ?
C13B C14B 1.428(3) . ?
C13B C31B 1.507(3) . ?
C14B C15B 1.391(3) . ?
C15B C16B 1.431(3) . ?
C16B C17B 1.365(4) . ?
C16B C33B 1.510(3) . ?
C17B C18B 1.438(3) . ?
C17B C35B 1.514(3) . ?
C18B C19B 1.383(4) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.368(4) . ?
C20B H20B 0.9500 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.535(4) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.524(4) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.530(4) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.517(4) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.527(4) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.520(4) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.529(4) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.521(4) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
P2A F1A 1.607(5) . ?
P2A F3A 1.597(4) . ?
P2A F4A 1.613(4) . ?
P2A F5A 1.592(4) . ?
P2A F6A 1.602(5) . ?
P2B F1B 1.5963(19) . ?
P2B F2B 1.5992(17) . ?
P2B F3B 1.5953(17) . ?
P2B F4B 1.5966(17) . ?
P2B F5B 1.581(2) . ?
P2B F6B 1.5937(18) . ?

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
F0AA P0AA F1AA 81.4(15) . . ?
F0AA P0AA F3AA 165.3(18) . . ?
F0AA P0AA F4AA 85(2) . . ?
F0AA P0AA F5AA 93.1(18) . . ?
F2AA P0AA F0AA 101.4(17) . . ?
F2AA P0AA F1AA 175.1(13) . . ?
F2AA P0AA F3AA 92.1(12) . . ?
F2AA P0AA F4AA 107.3(19) . . ?
F2AA P0AA F5AA 94.5(12) . . ?
F3AA P0AA F1AA 84.8(12) . . ?
F4AA P0AA F1AA 76.8(17) . . ?
F4AA P0AA F3AA 96.3(17) . . ?
F4AA P0AA F5AA 158(2) . . ?
F5AA P0AA F1AA 81.3(12) . . ?
F5AA P0AA F3AA 79.9(11) . . ?
O1A P1A N1A 86.82(9) . . ?
O1A P1A N2A 89.95(9) . . ?
O1A P1A N3A 91.77(9) . . ?
O1A P1A N4A 86.81(9) . . ?
O2A P1A O1A 172.90(9) . . ?
O2A P1A N1A 87.82(9) . . ?
O2A P1A N2A 94.13(9) . . ?
O2A P1A N3A 93.58(9) . . ?
O2A P1A N4A 89.10(9) . . ?
N1A P1A N2A 84.07(9) . . ?
N1A P1A N3A 178.59(10) . . ?
N2A P1A N3A 95.95(9) . . ?
N4A P1A N1A 95.77(9) . . ?
N4A P1A N2A 176.75(10) . . ?
N4A P1A N3A 84.14(9) . . ?
C37A O1A P1A 125.21(16) . . ?
C38A O2A P1A 126.75(16) . . ?
C1A N1A P1A 137.86(18) . . ?
C1A N1A C4A 107.3(2) . . ?
C4A N1A P1A 113.89(16) . . ?
C5A N2A P1A 113.41(16) . . ?
C8A N2A P1A 139.91(17) . . ?
C8A N2A C5A 106.5(2) . . ?
C11A N3A P1A 140.00(17) . . ?
C11A N3A C14A 106.9(2) . . ?
C14A N3A P1A 113.06(16) . . ?
C15A N4A P1A 113.84(16) . . ?
C15A N4A C18A 106.7(2) . . ?
C18A N4A P1A 139.47(17) . . ?
N1A C1A C2A 108.0(2) . . ?
N1A C1A C20A 129.9(2) . . ?
C20A C1A C2A 121.8(2) . . ?
C1A C2A C21A 124.1(2) . . ?
C3A C2A C1A 109.0(2) . . ?
C3A C2A C21A 126.8(2) . . ?
C2A C3A C4A 105.7(2) . . ?
C2A C3A C23A 124.6(2) . . ?
C4A C3A C23A 129.7(2) . . ?
N1A C4A C3A 109.7(2) . . ?
N1A C4A C5A 113.2(2) . . ?
C5A C4A C3A 135.5(2) . . ?
N2A C5A C4A 113.0(2) . . ?
N2A C5A C6A 110.3(2) . . ?
C4A C5A C6A 136.0(2) . . ?
C5A C6A C25A 129.4(2) . . ?
C7A C6A C5A 105.9(2) . . ?
C7A C6A C25A 124.7(2) . . ?
C6A C7A C8A 108.7(2) . . ?
C6A C7A C27A 127.2(2) . . ?
C8A C7A C27A 124.0(2) . . ?
N2A C8A C7A 108.4(2) . . ?
N2A C8A C9A 129.7(2) . . ?
C9A C8A C7A 121.8(2) . . ?
C8A C9A H9A 114.4 . . ?
C10A C9A C8A 131.2(3) . . ?
C10A C9A H9A 114.4 . . ?
C9A C10A H10A 114.6 . . ?
C9A C10A C11A 130.9(2) . . ?
C11A C10A H10A 114.6 . . ?
N3A C11A C10A 129.4(2) . . ?
N3A C11A C12A 108.4(2) . . ?
C10A C11A C12A 122.0(2) . . ?
C11A C12A C29A 125.5(2) . . ?
C13A C12A C11A 108.4(2) . . ?
C13A C12A C29A 126.1(2) . . ?
C12A C13A C14A 106.4(2) . . ?
C12A C13A C31A 124.4(2) . . ?
C14A C13A C31A 129.1(2) . . ?
N3A C14A C13A 109.7(2) . . ?
N3A C14A C15A 113.5(2) . . ?
C15A C14A C13A 135.8(2) . . ?
N4A C15A C14A 112.9(2) . . ?
N4A C15A C16A 110.4(2) . . ?
C14A C15A C16A 136.1(2) . . ?
C15A C16A C33A 130.4(2) . . ?
C17A C16A C15A 105.6(2) . . ?
C17A C16A C33A 124.0(2) . . ?
C16A C17A C18A 108.7(2) . . ?
C16A C17A C35A 127.1(2) . . ?
C18A C17A C35A 124.0(2) . . ?
N4A C18A C17A 108.3(2) . . ?
C19A C18A N4A 129.6(2) . . ?
C19A C18A C17A 122.1(2) . . ?
C18A C19A H19A 114.9 . . ?
C20A C19A C18A 130.3(3) . . ?
C20A C19A H19A 114.9 . . ?
C1A C20A H20A 114.7 . . ?
C19A C20A C1A 130.6(2) . . ?
C19A C20A H20A 114.7 . . ?
C2A C21A H21A 109.1 . . ?
C2A C21A H21B 109.1 . . ?
C2A C21A C22A 112.3(2) . . ?
H21A C21A H21B 107.9 . . ?
C22A C21A H21A 109.1 . . ?
C22A C21A H21B 109.1 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C3A C23A H23A 109.1 . . ?
C3A C23A H23B 109.1 . . ?
C3A C23A C24A 112.4(2) . . ?
H23A C23A H23B 107.9 . . ?
C24A C23A H23A 109.1 . . ?
C24A C23A H23B 109.1 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C6A C25A H25A 109.0 . . ?
C6A C25A H25B 109.0 . . ?
C6A C25A C26A 112.7(2) . . ?
H25A C25A H25B 107.8 . . ?
C26A C25A H25A 109.0 . . ?
C26A C25A H25B 109.0 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C7A C27A H27A 109.3 . . ?
C7A C27A H27B 109.3 . . ?
C7A C27A C28A 111.6(2) . . ?
H27A C27A H27B 108.0 . . ?
C28A C27A H27A 109.3 . . ?
C28A C27A H27B 109.3 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C12A C29A H29A 108.6 . . ?
C12A C29A H29B 108.6 . . ?
C12A C29A C30A 114.5(2) . . ?
H29A C29A H29B 107.6 . . ?
C30A C29A H29A 108.6 . . ?
C30A C29A H29B 108.6 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C13A C31A H31A 109.3 . . ?
C13A C31A H31B 109.3 . . ?
C13A C31A C32A 111.5(2) . . ?
H31A C31A H31B 108.0 . . ?
C32A C31A H31A 109.3 . . ?
C32A C31A H31B 109.3 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C16A C33A H33A 109.1 . . ?
C16A C33A H33B 109.0 . . ?
C16A C33A C34A 112.7(2) . . ?
H33A C33A H33B 107.8 . . ?
C34A C33A H33A 109.1 . . ?
C34A C33A H33B 109.0 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C17A C35A H35A 109.3 . . ?
C17A C35A H35B 109.3 . . ?
C17A C35A C36A 111.5(2) . . ?
H35A C35A H35B 108.0 . . ?
C36A C35A H35A 109.3 . . ?
C36A C35A H35B 109.3 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O1A C37A H37A 109.5 . . ?
O1A C37A H37B 109.5 . . ?
O1A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
O2A C38A H38A 109.5 . . ?
O2A C38A H38B 109.5 . . ?
O2A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O1B P1B O2B 176.23(10) . . ?
O1B P1B N1B 88.33(9) . . ?
O1B P1B N2B 88.46(9) . . ?
O1B P1B N3B 93.39(9) . . ?
O1B P1B N4B 93.91(9) . . ?
O2B P1B N1B 88.02(9) . . ?
O2B P1B N2B 92.07(9) . . ?
O2B P1B N3B 90.26(9) . . ?
O2B P1B N4B 85.54(9) . . ?
N1B P1B N3B 178.29(10) . . ?
N2B P1B N1B 83.75(9) . . ?
N2B P1B N3B 96.37(9) . . ?
N2B P1B N4B 177.60(10) . . ?
N4B P1B N1B 95.95(9) . . ?
N4B P1B N3B 83.86(9) . . ?
C37B O1B P1B 126.59(17) . . ?
C38B O2B P1B 124.17(16) . . ?
C1B N1B P1B 139.33(17) . . ?
C1B N1B C4B 106.82(19) . . ?
C4B N1B P1B 113.84(16) . . ?
C5B N2B P1B 113.91(16) . . ?
C5B N2B C8B 106.9(2) . . ?
C8B N2B P1B 139.16(17) . . ?
C11B N3B P1B 139.57(17) . . ?
C14B N3B P1B 113.70(16) . . ?
C14B N3B C11B 106.20(19) . . ?
C15B N4B P1B 113.65(16) . . ?
C18B N4B P1B 139.50(17) . . ?
C18B N4B C15B 106.62(19) . . ?
N1B C1B C2B 108.5(2) . . ?
N1B C1B C20B 130.9(2) . . ?
C20B C1B C2B 120.5(2) . . ?
C1B C2B C21B 124.3(2) . . ?
C3B C2B C1B 108.6(2) . . ?
C3B C2B C21B 126.7(2) . . ?
C2B C3B C4B 105.8(2) . . ?
C2B C3B C23B 122.6(2) . . ?
C4B C3B C23B 131.6(2) . . ?
N1B C4B C3B 110.1(2) . . ?
N1B C4B C5B 113.0(2) . . ?
C5B C4B C3B 136.6(2) . . ?
N2B C5B C4B 114.0(2) . . ?
N2B C5B C6B 110.0(2) . . ?
C4B C5B C6B 135.6(2) . . ?
C5B C6B C25B 128.3(2) . . ?
C7B C6B C5B 106.2(2) . . ?
C7B C6B C25B 125.4(2) . . ?
C6B C7B C8B 108.7(2) . . ?
C6B C7B C27B 125.8(2) . . ?
C8B C7B C27B 125.5(2) . . ?
N2B C8B C7B 108.0(2) . . ?
N2B C8B C9B 130.7(2) . . ?
C9B C8B C7B 121.2(2) . . ?
C8B C9B H9B 114.2 . . ?
C10B C9B C8B 131.6(2) . . ?
C10B C9B H9B 114.2 . . ?
C9B C10B H10B 114.6 . . ?
C9B C10B C11B 130.9(2) . . ?
C11B C10B H10B 114.6 . . ?
N3B C11B C12B 108.7(2) . . ?
C10B C11B N3B 129.6(2) . . ?
C10B C11B C12B 121.6(2) . . ?
C11B C12B C29B 125.6(2) . . ?
C13B C12B C11B 108.3(2) . . ?
C13B C12B C29B 125.8(2) . . ?
C12B C13B C14B 106.1(2) . . ?
C12B C13B C31B 124.4(2) . . ?
C14B C13B C31B 129.1(2) . . ?
N3B C14B C13B 110.7(2) . . ?
N3B C14B C15B 113.8(2) . . ?
C15B C14B C13B 135.0(2) . . ?
N4B C15B C14B 113.5(2) . . ?
N4B C15B C16B 110.6(2) . . ?
C14B C15B C16B 135.7(2) . . ?
C15B C16B C33B 129.8(2) . . ?
C17B C16B C15B 105.4(2) . . ?
C17B C16B C33B 124.4(2) . . ?
C16B C17B C18B 108.9(2) . . ?
C16B C17B C35B 126.6(2) . . ?
C18B C17B C35B 124.2(2) . . ?
N4B C18B C17B 108.2(2) . . ?
N4B C18B C19B 130.6(2) . . ?
C19B C18B C17B 121.2(2) . . ?
C18B C19B H19B 114.8 . . ?
C20B C19B C18B 130.4(2) . . ?
C20B C19B H19B 114.8 . . ?
C1B C20B H20B 115.0 . . ?
C19B C20B C1B 130.1(2) . . ?
C19B C20B H20B 115.0 . . ?
C2B C21B H21C 109.3 . . ?
C2B C21B H21D 109.3 . . ?
C2B C21B C22B 111.5(2) . . ?
H21C C21B H21D 108.0 . . ?
C22B C21B H21C 109.3 . . ?
C22B C21B H21D 109.3 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C3B C23B H23C 108.9 . . ?
C3B C23B H23D 108.9 . . ?
C3B C23B C24B 113.4(2) . . ?
H23C C23B H23D 107.7 . . ?
C24B C23B H23C 108.9 . . ?
C24B C23B H23D 108.9 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C6B C25B H25C 109.3 . . ?
C6B C25B H25D 109.3 . . ?
C6B C25B C26B 111.7(2) . . ?
H25C C25B H25D 107.9 . . ?
C26B C25B H25C 109.3 . . ?
C26B C25B H25D 109.3 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C7B C27B H27C 108.8 . . ?
C7B C27B H27D 108.8 . . ?
C7B C27B C28B 113.6(2) . . ?
H27C C27B H27D 107.7 . . ?
C28B C27B H27C 108.8 . . ?
C28B C27B H27D 108.8 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C12B C29B H29C 109.4 . . ?
C12B C29B H29D 109.4 . . ?
C12B C29B C30B 111.4(2) . . ?
H29C C29B H29D 108.0 . . ?
C30B C29B H29C 109.4 . . ?
C30B C29B H29D 109.4 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C13B C31B H31C 108.5 . . ?
C13B C31B H31D 108.5 . . ?
C13B C31B C32B 115.1(2) . . ?
H31C C31B H31D 107.5 . . ?
C32B C31B H31C 108.5 . . ?
C32B C31B H31D 108.5 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C16B C33B H33C 108.7 . . ?
C16B C33B H33D 108.7 . . ?
C16B C33B C34B 114.2(2) . . ?
H33C C33B H33D 107.6 . . ?
C34B C33B H33C 108.7 . . ?
C34B C33B H33D 108.7 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C17B C35B H35C 108.6 . . ?
C17B C35B H35D 108.6 . . ?
C17B C35B C36B 114.6(2) . . ?
H35C C35B H35D 107.6 . . ?
C36B C35B H35C 108.6 . . ?
C36B C35B H35D 108.6 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
O1B C37B H37D 109.5 . . ?
O1B C37B H37E 109.5 . . ?
O1B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
O2B C38B H38D 109.5 . . ?
O2B C38B H38E 109.5 . . ?
O2B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
F2A P2A F1A 91.3(3) . . ?
F2A P2A F3A 90.8(2) . . ?
F2A P2A F4A 178.8(3) . . ?
F2A P2A F5A 91.46(19) . . ?
F2A P2A F6A 90.4(2) . . ?
F1A P2A F4A 88.9(2) . . ?
F3A P2A F1A 177.9(3) . . ?
F3A P2A F4A 89.0(2) . . ?
F3A P2A F6A 88.7(2) . . ?
F5A P2A F1A 89.6(2) . . ?
F5A P2A F3A 90.36(19) . . ?
F5A P2A F4A 89.73(19) . . ?
F5A P2A F6A 177.9(3) . . ?
F6A P2A F1A 91.3(3) . . ?
F6A P2A F4A 88.4(2) . . ?
F1B P2B F2B 89.88(10) . . ?
F1B P2B F4B 89.86(10) . . ?
F3B P2B F1B 89.43(10) . . ?
F3B P2B F2B 89.55(9) . . ?
F3B P2B F4B 90.59(10) . . ?
F4B P2B F2B 179.70(12) . . ?
F5B P2B F1B 179.82(14) . . ?
F5B P2B F2B 90.13(10) . . ?
F5B P2B F3B 90.39(12) . . ?
F5B P2B F4B 90.13(11) . . ?
F5B P2B F6B 90.67(13) . . ?
F6B P2B F1B 89.51(11) . . ?
F6B P2B F2B 90.23(10) . . ?
F6B P2B F3B 178.92(13) . . ?
F6B P2B F4B 89.63(10) . . ?

_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_mkt2_0m
_database_code_depnum_ccdc_archive 'CCDC 1584767'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;
_audit_creation_date             2017-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H50 N4 O2 P, F6 P'
_chemical_formula_sum            'C38 H50 F6 N4 O2 P2'
_chemical_formula_weight         770.76
_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'
F F 0.0171 0.0103 '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/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                   15.0495(9)
_cell_length_b                   8.8372(6)
_cell_length_c                   29.5665(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.4690(10)
_cell_angle_gamma                90
_cell_volume                     3824.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            45576
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         1.407
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                6909
_reflns_number_total             8115
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         8115
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+2.5932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F6A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F2A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C29A) = Uanis(C12)
3. Others
 Sof(F2A)=Sof(F3A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F2)=Sof(F3)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(C29A)=Sof(H29c)=Sof(H29d)=Sof(C30A)=Sof(H30d)=Sof(H30e)=Sof(H30f)=1-FVAR(2)
 Sof(C29)=Sof(H29a)=Sof(H29b)=Sof(C30)=Sof(H30a)=Sof(H30b)=Sof(H30c)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C23(H23a,H23b), C25(H25a,H25b), C27(H27a,H27b), C29(H29a,
 H29b), C29A(H29c,H29d), C31(H31a,H31b), C33(H33a,H33b), C35(H35a,H35b)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C15(H15), C20(H20)
4.c Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C26(H26a,H26b,H26c), C28(H28a,H28b,
 H28c), C30(H30a,H30b,H30c), C30A(H30d,H30e,H30f), C32(H32a,H32b,H32c),
 C34(H34a,H34b,H34c), C36(H36a,H36b,H36c), C37(H37a,H37b,H37c), C38(H38a,H38b,
 H38c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.52036(3) 0.07191(5) 0.83041(2) 0.01539(10) Uani 1 1 d . . . . .
O1 O 0.56634(8) -0.08637(13) 0.81659(4) 0.0187(2) Uani 1 1 d . . . . .
O2 O 0.47642(8) 0.23644(13) 0.84075(4) 0.0187(2) Uani 1 1 d . . . . .
N1 N 0.49559(9) -0.01367(16) 0.88259(5) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.63447(9) 0.12751(16) 0.86395(5) 0.0180(3) Uani 1 1 d . . . . .
N3 N 0.54507(9) 0.15762(16) 0.77819(5) 0.0179(3) Uani 1 1 d . . . . .
N4 N 0.40627(9) 0.01675(15) 0.79655(4) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.41058(11) -0.02834(19) 0.89277(6) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.42093(11) -0.0984(2) 0.93767(6) 0.0205(3) Uani 1 1 d . . . . .
C3 C 0.51115(11) -0.13859(19) 0.95225(5) 0.0199(3) Uani 1 1 d . . . . .
C4 C 0.55830(11) -0.07771(18) 0.91932(5) 0.0184(3) Uani 1 1 d . . . . .
C5 C 0.65155(11) -0.05573(19) 0.92669(5) 0.0187(3) Uani 1 1 d . . . . .
H5 H 0.692115 -0.117066 0.948615 0.022 Uiso 1 1 calc R . . . .
C6 C 0.68636(11) 0.05455(19) 0.90248(6) 0.0185(3) Uani 1 1 d . . . . .
C7 C 0.77169(11) 0.1335(2) 0.91865(6) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.76845(11) 0.2593(2) 0.89146(6) 0.0228(4) Uani 1 1 d . . . . .
C9 C 0.68422(11) 0.25255(19) 0.85631(6) 0.0212(3) Uani 1 1 d . . . . .
C10 C 0.66279(12) 0.3350(2) 0.81545(6) 0.0245(4) Uani 1 1 d . . . . .
H10 H 0.690655 0.430754 0.813935 0.029 Uiso 1 1 calc R . . . .
C11 C 0.60116(12) 0.2795(2) 0.77671(6) 0.0235(4) Uani 1 1 d . . . . .
C12 C 0.60070(12) 0.3133(2) 0.72904(6) 0.0280(4) Uani 1 1 d . . . . .
C13 C 0.55025(12) 0.2032(2) 0.70218(6) 0.0242(4) Uani 1 1 d . . . . .
C14 C 0.51156(11) 0.11086(19) 0.73269(6) 0.0190(3) Uani 1 1 d . . . . .
C15 C 0.43763(11) 0.01559(19) 0.71937(6) 0.0193(3) Uani 1 1 d . . . . .
H15 H 0.424515 -0.028524 0.689240 0.023 Uiso 1 1 calc R . . . .
C16 C 0.38224(11) -0.01635(18) 0.74960(5) 0.0178(3) Uani 1 1 d . . . . .
C17 C 0.28787(11) -0.05953(18) 0.73668(6) 0.0181(3) Uani 1 1 d . . . . .
C18 C 0.25348(11) -0.04613(18) 0.77538(6) 0.0180(3) Uani 1 1 d . . . . .
C19 C 0.32823(10) -0.00297(18) 0.81318(6) 0.0174(3) Uani 1 1 d . . . . .
C20 C 0.32933(11) -0.00990(19) 0.86008(6) 0.0189(3) Uani 1 1 d . . . . .
H20 H 0.273680 -0.001909 0.869856 0.023 Uiso 1 1 calc R . . . .
C21 C 0.34435(12) -0.1247(2) 0.96157(6) 0.0242(4) Uani 1 1 d . . . . .
H21A H 0.300543 -0.039708 0.954109 0.029 Uiso 1 1 calc R . . . .
H21B H 0.369708 -0.124369 0.995620 0.029 Uiso 1 1 calc R . . . .
C22 C 0.29320(14) -0.2719(2) 0.94811(7) 0.0337(4) Uani 1 1 d . . . . .
H22A H 0.260021 -0.267234 0.915418 0.051 Uiso 1 1 calc GR . . . .
H22B H 0.249759 -0.287574 0.967745 0.051 Uiso 1 1 calc GR . . . .
H22C H 0.336766 -0.356102 0.952463 0.051 Uiso 1 1 calc GR . . . .
C23 C 0.55592(12) -0.2332(2) 0.99322(6) 0.0244(4) Uani 1 1 d . . . . .
H23A H 0.513357 -0.246396 1.013897 0.029 Uiso 1 1 calc R . . . .
H23B H 0.611046 -0.180416 1.011061 0.029 Uiso 1 1 calc R . . . .
C24 C 0.58295(15) -0.3880(2) 0.97801(7) 0.0359(5) Uani 1 1 d . . . . .
H24A H 0.528023 -0.442730 0.961933 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.614299 -0.445663 1.005404 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.623895 -0.375021 0.956930 0.054 Uiso 1 1 calc GR . . . .
C25 C 0.84783(11) 0.0812(2) 0.95799(6) 0.0240(4) Uani 1 1 d . . . . .
H25A H 0.821793 0.044931 0.983838 0.029 Uiso 1 1 calc R . . . .
H25B H 0.888586 0.167741 0.969577 0.029 Uiso 1 1 calc R . . . .
C26 C 0.90328(14) -0.0450(2) 0.94304(7) 0.0345(4) Uani 1 1 d . . . . .
H26A H 0.862499 -0.128197 0.929669 0.052 Uiso 1 1 calc GR . . . .
H26B H 0.948822 -0.081830 0.970098 0.052 Uiso 1 1 calc GR . . . .
H26C H 0.934293 -0.006413 0.919695 0.052 Uiso 1 1 calc GR . . . .
C27 C 0.83797(13) 0.3834(2) 0.89614(7) 0.0291(4) Uani 1 1 d . . . . .
H27A H 0.839322 0.421512 0.864822 0.035 Uiso 1 1 calc R . . . .
H27B H 0.899155 0.341958 0.910493 0.035 Uiso 1 1 calc R . . . .
C28 C 0.8175(2) 0.5140(3) 0.92557(11) 0.0637(8) Uani 1 1 d . . . . .
H28A H 0.760987 0.564367 0.909344 0.096 Uiso 1 1 calc GR . . . .
H28B H 0.868055 0.586586 0.930794 0.096 Uiso 1 1 calc GR . . . .
H28C H 0.810088 0.475285 0.955538 0.096 Uiso 1 1 calc GR . . . .
C29 C 0.64908(19) 0.4452(3) 0.71403(9) 0.0272(6) Uani 0.811(5) 1 d . . P A 1
H29A H 0.649824 0.530435 0.735853 0.033 Uiso 0.811(5) 1 calc R . P A 1
H29B H 0.615522 0.478554 0.682733 0.033 Uiso 0.811(5) 1 calc R . P A 1
C29A C 0.6809(9) 0.4014(15) 0.7109(4) 0.0280(4) Uani 0.189(5) 1 d . . P A 2
H29C H 0.740552 0.392003 0.733487 0.034 Uiso 0.189(5) 1 calc R . P A 2
H29D H 0.686624 0.362231 0.680323 0.034 Uiso 0.189(5) 1 calc R . P A 2
C30 C 0.74747(18) 0.4044(4) 0.71269(11) 0.0496(9) Uani 0.811(5) 1 d . . P A 1
H30A H 0.746904 0.319069 0.691443 0.074 Uiso 0.811(5) 1 calc GR . P A 1
H30B H 0.781638 0.376090 0.743972 0.074 Uiso 0.811(5) 1 calc GR . P A 1
H30C H 0.776755 0.491772 0.701820 0.074 Uiso 0.811(5) 1 calc GR . P A 1
C30A C 0.6470(12) 0.5647(17) 0.7072(6) 0.063(5) Uani 0.189(5) 1 d . . P A 2
H30D H 0.589296 0.571328 0.683593 0.094 Uiso 0.189(5) 1 calc GR . P A 2
H30E H 0.692611 0.630107 0.698206 0.094 Uiso 0.189(5) 1 calc GR . P A 2
H30F H 0.637216 0.597654 0.737286 0.094 Uiso 0.189(5) 1 calc GR . P A 2
C31 C 0.53161(13) 0.1824(2) 0.65031(6) 0.0284(4) Uani 1 1 d . . . . .
H31A H 0.524754 0.072998 0.643166 0.034 Uiso 1 1 calc R . . . .
H31B H 0.585028 0.219268 0.639304 0.034 Uiso 1 1 calc R . . . .
C32 C 0.44629(14) 0.2648(3) 0.62354(6) 0.0332(4) Uani 1 1 d . . . . .
H32A H 0.392402 0.224407 0.632681 0.050 Uiso 1 1 calc GR . . . .
H32B H 0.439722 0.249751 0.590087 0.050 Uiso 1 1 calc GR . . . .
H32C H 0.452006 0.373169 0.630683 0.050 Uiso 1 1 calc GR . . . .
C33 C 0.23736(11) -0.09394(19) 0.68777(6) 0.0211(3) Uani 1 1 d . . . . .
H33A H 0.189355 -0.170205 0.688149 0.025 Uiso 1 1 calc R . . . .
H33B H 0.280209 -0.136895 0.670341 0.025 Uiso 1 1 calc R . . . .
C34 C 0.19376(15) 0.0489(2) 0.66351(7) 0.0351(5) Uani 1 1 d . . . . .
H34A H 0.146516 0.085156 0.678757 0.053 Uiso 1 1 calc GR . . . .
H34B H 0.166107 0.026394 0.630809 0.053 Uiso 1 1 calc GR . . . .
H34C H 0.240607 0.127206 0.665367 0.053 Uiso 1 1 calc GR . . . .
C35 C 0.15722(11) -0.0746(2) 0.77939(6) 0.0215(3) Uani 1 1 d . . . . .
H35A H 0.158288 -0.147675 0.804879 0.026 Uiso 1 1 calc R . . . .
H35B H 0.122426 -0.121143 0.750152 0.026 Uiso 1 1 calc R . . . .
C36 C 0.10793(12) 0.0688(2) 0.78886(7) 0.0288(4) Uani 1 1 d . . . . .
H36A H 0.137536 0.108688 0.819602 0.043 Uiso 1 1 calc GR . . . .
H36B H 0.043956 0.044975 0.787983 0.043 Uiso 1 1 calc GR . . . .
H36C H 0.110665 0.144742 0.765068 0.043 Uiso 1 1 calc GR . . . .
C37 C 0.53348(13) -0.23506(19) 0.82083(6) 0.0253(4) Uani 1 1 d . . . . .
H37A H 0.564303 -0.277406 0.851053 0.038 Uiso 1 1 calc GR . . . .
H37B H 0.545992 -0.298769 0.795903 0.038 Uiso 1 1 calc GR . . . .
H37C H 0.467470 -0.231648 0.818475 0.038 Uiso 1 1 calc GR . . . .
C38 C 0.49078(12) 0.3069(2) 0.88536(6) 0.0243(4) Uani 1 1 d . . . . .
H38A H 0.435479 0.296815 0.897256 0.036 Uiso 1 1 calc GR . . . .
H38B H 0.504629 0.414332 0.882558 0.036 Uiso 1 1 calc GR . . . .
H38C H 0.542074 0.257737 0.906882 0.036 Uiso 1 1 calc GR . . . .
P2 P 0.15382(3) 0.27651(6) 0.93218(2) 0.02673(13) Uani 1 1 d . . . . .
F1 F 0.20928(8) 0.22602(16) 0.98274(4) 0.0426(3) Uani 1 1 d . . . . .
F2 F 0.06172(9) 0.2463(2) 0.94625(5) 0.0570(6) Uani 0.916(4) 1 d . . P B 1
F2A F 0.0871(16) 0.394(3) 0.9510(7) 0.070(7) Uani 0.084(4) 1 d . U P B 2
F3 F 0.15718(18) 0.44435(19) 0.94971(7) 0.0755(8) Uani 0.916(4) 1 d . . P B 1
F3A F 0.2099(18) 0.398(3) 0.9206(7) 0.062(6) Uani 0.084(4) 1 d . U P B 2
F4 F 0.09929(10) 0.32691(19) 0.88144(4) 0.0553(4) Uani 1 1 d . . . . .
F5 F 0.24979(11) 0.2997(4) 0.91789(6) 0.0709(8) Uani 0.916(4) 1 d . . P B 1
F5A F 0.206(2) 0.196(3) 0.9102(8) 0.076(7) Uani 0.084(4) 1 d . U P B 2
F6 F 0.15578(17) 0.1073(2) 0.91431(7) 0.0691(7) Uani 0.916(4) 1 d . . P B 1
F6A F 0.1031(19) 0.121(3) 0.9325(8) 0.076(7) Uani 0.084(4) 1 d . U P B 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 O1 1.6535(12) . ?
P1 O2 1.6550(12) . ?
P1 N1 1.8328(14) . ?
P1 N2 1.8387(14) . ?
P1 N3 1.8340(14) . ?
P1 N4 1.8403(14) . ?
O1 C37 1.420(2) . ?
O2 C38 1.429(2) . ?
N1 C1 1.387(2) . ?
N1 C4 1.383(2) . ?
N2 C6 1.382(2) . ?
N2 C9 1.383(2) . ?
N3 C11 1.375(2) . ?
N3 C14 1.385(2) . ?
N4 C16 1.382(2) . ?
N4 C19 1.386(2) . ?
C1 C2 1.440(2) . ?
C1 C20 1.380(2) . ?
C2 C3 1.372(2) . ?
C2 C21 1.504(2) . ?
C3 C4 1.436(2) . ?
C3 C23 1.497(2) . ?
C4 C5 1.383(2) . ?
C5 C6 1.382(2) . ?
C6 C7 1.442(2) . ?
C7 C8 1.366(2) . ?
C7 C25 1.503(2) . ?
C8 C9 1.441(2) . ?
C8 C27 1.500(2) . ?
C9 C10 1.383(2) . ?
C10 C11 1.385(2) . ?
C11 C12 1.439(2) . ?
C12 C13 1.369(3) . ?
C12 C29 1.496(3) . ?
C12 C29A 1.628(12) . ?
C13 C14 1.436(2) . ?
C13 C31 1.505(2) . ?
C14 C15 1.378(2) . ?
C15 C16 1.386(2) . ?
C16 C17 1.434(2) . ?
C17 C18 1.366(2) . ?
C17 C33 1.500(2) . ?
C18 C19 1.440(2) . ?
C18 C35 1.502(2) . ?
C19 C20 1.384(2) . ?
C21 C22 1.517(3) . ?
C23 C24 1.524(3) . ?
C25 C26 1.519(3) . ?
C27 C28 1.520(3) . ?
C29 C30 1.534(4) . ?
C29A C30A 1.53(2) . ?
C31 C32 1.527(3) . ?
C33 C34 1.523(3) . ?
C35 C36 1.527(3) . ?
P2 F1 1.5966(12) . ?
P2 F2 1.5601(14) . ?
P2 F2A 1.629(19) . ?
P2 F3 1.5681(18) . ?
P2 F3A 1.454(18) . ?
P2 F4 1.5965(13) . ?
P2 F5 1.6097(17) . ?
P2 F5A 1.34(2) . ?
P2 F6 1.5882(19) . ?
P2 F6A 1.58(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 O2 175.61(6) . . ?
O1 P1 N1 92.17(6) . . ?
O1 P1 N2 88.13(6) . . ?
O1 P1 N3 87.87(6) . . ?
O1 P1 N4 91.87(6) . . ?
O2 P1 N1 92.22(6) . . ?
O2 P1 N2 91.65(6) . . ?
O2 P1 N3 87.75(6) . . ?
O2 P1 N4 88.33(6) . . ?
N1 P1 N2 90.22(6) . . ?
N1 P1 N3 179.96(8) . . ?
N1 P1 N4 90.09(6) . . ?
N2 P1 N4 179.69(7) . . ?
N3 P1 N2 89.81(6) . . ?
N3 P1 N4 89.88(6) . . ?
C37 O1 P1 125.92(11) . . ?
C38 O2 P1 124.90(10) . . ?
C1 N1 P1 126.88(11) . . ?
C4 N1 P1 126.47(11) . . ?
C4 N1 C1 106.66(13) . . ?
C6 N2 P1 126.69(11) . . ?
C6 N2 C9 106.51(13) . . ?
C9 N2 P1 126.78(11) . . ?
C11 N3 P1 126.61(12) . . ?
C11 N3 C14 106.87(14) . . ?
C14 N3 P1 126.52(11) . . ?
C16 N4 P1 126.52(11) . . ?
C16 N4 C19 106.54(13) . . ?
C19 N4 P1 126.92(11) . . ?
N1 C1 C2 109.46(14) . . ?
C20 C1 N1 123.26(14) . . ?
C20 C1 C2 125.75(15) . . ?
C1 C2 C21 124.72(15) . . ?
C3 C2 C1 106.72(14) . . ?
C3 C2 C21 128.52(15) . . ?
C2 C3 C4 107.40(14) . . ?
C2 C3 C23 128.68(15) . . ?
C4 C3 C23 123.88(15) . . ?
N1 C4 C3 109.33(14) . . ?
C5 C4 N1 123.24(15) . . ?
C5 C4 C3 126.11(15) . . ?
C6 C5 C4 120.69(15) . . ?
N2 C6 C5 123.11(14) . . ?
N2 C6 C7 109.65(14) . . ?
C5 C6 C7 125.82(15) . . ?
C6 C7 C25 124.57(16) . . ?
C8 C7 C6 106.97(15) . . ?
C8 C7 C25 128.46(16) . . ?
C7 C8 C9 107.18(15) . . ?
C7 C8 C27 127.75(16) . . ?
C9 C8 C27 125.07(16) . . ?
N2 C9 C8 109.53(15) . . ?
N2 C9 C10 122.60(15) . . ?
C10 C9 C8 126.51(16) . . ?
C9 C10 C11 120.71(16) . . ?
N3 C11 C10 123.30(16) . . ?
N3 C11 C12 109.31(15) . . ?
C10 C11 C12 125.86(16) . . ?
C11 C12 C29 124.13(18) . . ?
C11 C12 C29A 126.0(4) . . ?
C13 C12 C11 107.22(16) . . ?
C13 C12 C29 128.65(18) . . ?
C13 C12 C29A 120.1(5) . . ?
C12 C13 C14 106.90(16) . . ?
C12 C13 C31 128.66(17) . . ?
C14 C13 C31 124.35(16) . . ?
N3 C14 C13 109.35(15) . . ?
C15 C14 N3 123.17(15) . . ?
C15 C14 C13 125.89(15) . . ?
C14 C15 C16 120.48(15) . . ?
N4 C16 C15 123.29(15) . . ?
N4 C16 C17 109.58(14) . . ?
C15 C16 C17 126.14(15) . . ?
C16 C17 C33 123.98(15) . . ?
C18 C17 C16 107.39(14) . . ?
C18 C17 C33 128.26(15) . . ?
C17 C18 C19 107.04(14) . . ?
C17 C18 C35 127.74(15) . . ?
C19 C18 C35 125.20(15) . . ?
N4 C19 C18 109.35(14) . . ?
C20 C19 N4 123.20(14) . . ?
C20 C19 C18 126.19(15) . . ?
C1 C20 C19 120.57(15) . . ?
C2 C21 C22 114.02(15) . . ?
C3 C23 C24 111.30(15) . . ?
C7 C25 C26 111.84(15) . . ?
C8 C27 C28 112.20(17) . . ?
C12 C29 C30 111.3(2) . . ?
C30A C29A C12 102.4(10) . . ?
C13 C31 C32 113.88(16) . . ?
C17 C33 C34 110.60(14) . . ?
C18 C35 C36 113.24(14) . . ?
F1 P2 F2A 95.0(7) . . ?
F1 P2 F5 88.63(8) . . ?
F2 P2 F1 90.33(7) . . ?
F2 P2 F3 92.07(13) . . ?
F2 P2 F4 90.24(8) . . ?
F2 P2 F5 177.44(14) . . ?
F2 P2 F6 90.81(13) . . ?
F3 P2 F1 89.17(9) . . ?
F3 P2 F4 90.95(10) . . ?
F3 P2 F5 90.26(15) . . ?
F3 P2 F6 177.04(15) . . ?
F3A P2 F1 102.8(9) . . ?
F3A P2 F2A 92.7(15) . . ?
F3A P2 F4 76.8(9) . . ?
F3A P2 F6A 162.7(15) . . ?
F4 P2 F1 179.42(8) . . ?
F4 P2 F2A 85.4(7) . . ?
F4 P2 F5 90.80(8) . . ?
F5A P2 F1 93.8(10) . . ?
F5A P2 F2A 169.9(14) . . ?
F5A P2 F3A 80.5(17) . . ?
F5A P2 F4 85.7(10) . . ?
F5A P2 F6A 83.2(18) . . ?
F6 P2 F1 90.13(9) . . ?
F6 P2 F4 89.73(9) . . ?
F6 P2 F5 86.85(15) . . ?
F6A P2 F1 84.1(9) . . ?
F6A P2 F2A 102.5(16) . . ?
F6A P2 F4 96.1(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
