# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_201022_syg_x10_0m_tw
_database_code_depnum_ccdc_archive 'CCDC 2079026'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang Universtiy
China
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(F6 P), C23 H22 N4'
_chemical_formula_sum            'C23 H22 F12 N4 P2'
_chemical_formula_weight         644.38
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.1855(5)
_cell_length_b                   14.1620(8)
_cell_length_c                   25.8378(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.229(2)
_cell_angle_gamma                90
_cell_volume                     2629.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9017
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1216 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.9161.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8371
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.311
_diffrn_reflns_theta_min         2.134
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims3.0'
_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                5686
_reflns_number_total             8371
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8371
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.025
_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)+(0.1129P)²+2.1864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2196
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8746(12)
 0.1254(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 P2-F8 \\sim P2-F8A
 with sigma of 0.02
 P2-F9 \\sim P2-F9A
 with sigma of 0.02
 P2-F10 \\sim P2-F10A
 with sigma of 0.02
 P2-F7 \\sim P2-F7A
 with sigma of 0.02
 P2-F11 \\sim P2-F11A
 with sigma of 0.02
 P2-F12 \\sim P2-F12A
 with sigma of 0.02
4. Others
 Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.88876(13) 0.39362(6) 0.58701(4) 0.0399(2) Uani 1 1 d . . . . .
F1 F 0.6712(4) 0.3936(2) 0.59734(12) 0.0717(8) Uani 1 1 d . . . . .
F2 F 0.9261(5) 0.4120(3) 0.64735(12) 0.0850(10) Uani 1 1 d . . . . .
F3 F 1.1097(4) 0.3944(2) 0.57811(14) 0.0813(9) Uani 1 1 d . . . . .
F4 F 0.8561(5) 0.3703(4) 0.52931(12) 0.1103(15) Uani 1 1 d . . . . .
F5 F 0.8881(4) 0.50355(19) 0.57920(15) 0.0844(10) Uani 1 1 d . . . . .
F6 F 0.8953(6) 0.2838(2) 0.5986(2) 0.1136(14) Uani 1 1 d . . . . .
P2 P 0.82097(11) 0.08063(6) 0.41828(4) 0.03544(19) Uani 1 1 d D . . . .
F7 F 0.6166(8) 0.0788(3) 0.3942(3) 0.075(2) Uani 0.539(6) 1 d D . P A 1
F8 F 0.7799(11) 0.1721(5) 0.4466(3) 0.064(2) Uani 0.539(6) 1 d D . P A 1
F9 F 1.0346(8) 0.0782(4) 0.4337(4) 0.073(2) Uani 0.539(6) 1 d D . P A 1
F10 F 0.8644(8) -0.0152(4) 0.3848(3) 0.0670(17) Uani 0.539(6) 1 d D . P A 1
F11 F 0.8877(10) 0.1415(4) 0.3682(2) 0.084(2) Uani 0.539(6) 1 d D . P A 1
F12 F 0.7586(10) 0.0163(4) 0.4626(2) 0.084(2) Uani 0.539(6) 1 d D . P A 1
F7A F 0.7441(12) 0.0805(4) 0.3633(2) 0.070(2) Uani 0.461(6) 1 d D . P A 2
F8A F 0.6116(8) 0.0752(7) 0.4406(4) 0.098(3) Uani 0.461(6) 1 d D . P A 2
F9A F 0.8927(9) 0.0889(5) 0.4787(2) 0.0661(19) Uani 0.461(6) 1 d D . P A 2
F10A F 1.0271(10) 0.0947(5) 0.4014(3) 0.062(2) Uani 0.461(6) 1 d D . P A 2
F11A F 0.8008(13) 0.1947(5) 0.4226(4) 0.073(3) Uani 0.461(6) 1 d D . P A 2
F12A F 0.8364(11) -0.0267(4) 0.4215(4) 0.077(2) Uani 0.461(6) 1 d D . P A 2
N1 N 1.0833(4) 0.3379(2) 0.24682(12) 0.0449(7) Uani 1 1 d . . . . .
N2 N 0.3298(3) 0.30435(17) 0.41880(9) 0.0298(5) Uani 1 1 d . . . . .
N3 N 0.4828(3) 0.20064(17) 0.57468(10) 0.0310(5) Uani 1 1 d . . . . .
N4 N 0.6595(5) -0.1071(2) 0.78359(12) 0.0496(8) Uani 1 1 d . . . . .
C1 C 1.0820(5) 0.3769(3) 0.29383(15) 0.0436(8) Uani 1 1 d . . . . .
H1 H 1.191464 0.408148 0.305458 0.052 Uiso 1 1 calc R . . . .
C2 C 0.9300(5) 0.3745(2) 0.32668(13) 0.0382(7) Uani 1 1 d . . . . .
H2 H 0.936131 0.403797 0.359714 0.046 Uiso 1 1 calc R . . . .
C3 C 0.7689(4) 0.3288(2) 0.31079(11) 0.0306(6) Uani 1 1 d . . . . .
C4 C 0.7676(5) 0.2881(2) 0.26136(12) 0.0351(6) Uani 1 1 d . . . . .
H4 H 0.660172 0.256452 0.248653 0.042 Uiso 1 1 calc R . . . .
C5 C 0.9267(6) 0.2949(2) 0.23144(14) 0.0450(8) Uani 1 1 d . . . . .
H5 H 0.924503 0.267301 0.197933 0.054 Uiso 1 1 calc R . . . .
C6 C 0.6076(4) 0.3232(2) 0.34577(11) 0.0292(5) Uani 1 1 d . . . . .
C7 C 0.5825(5) 0.3913(2) 0.38455(13) 0.0351(6) Uani 1 1 d . . . . .
H7 H 0.661672 0.444957 0.386091 0.042 Uiso 1 1 calc R . . . .
C8 C 0.4434(5) 0.3801(2) 0.42027(13) 0.0353(6) Uani 1 1 d . . . . .
H8 H 0.426849 0.426470 0.446429 0.042 Uiso 1 1 calc R . . . .
C9 C 0.3445(4) 0.2402(2) 0.38087(12) 0.0326(6) Uani 1 1 d . . . . .
H9 H 0.259817 0.188768 0.379443 0.039 Uiso 1 1 calc R . . . .
C10 C 0.4815(4) 0.2483(2) 0.34390(11) 0.0318(6) Uani 1 1 d . . . . .
H10 H 0.490064 0.202677 0.317048 0.038 Uiso 1 1 calc R . . . .
C11 C 0.1908(4) 0.2900(2) 0.46054(12) 0.0340(6) Uani 1 1 d . . . . .
H11A H 0.074158 0.264728 0.445398 0.041 Uiso 1 1 calc R . . . .
H11B H 0.162099 0.351357 0.477000 0.041 Uiso 1 1 calc R . . . .
C12 C 0.2641(4) 0.2213(2) 0.50149(12) 0.0323(6) Uani 1 1 d . . . . .
H12A H 0.164245 0.207754 0.526719 0.039 Uiso 1 1 calc R . . . .
H12B H 0.299039 0.161128 0.484645 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4328(4) 0.2614(2) 0.53004(12) 0.0343(6) Uani 1 1 d . . . . .
H13A H 0.539613 0.265416 0.506048 0.041 Uiso 1 1 calc R . . . .
H13B H 0.404384 0.325963 0.542410 0.041 Uiso 1 1 calc R . . . .
C14 C 0.3928(4) 0.2124(2) 0.61993(12) 0.0346(6) Uani 1 1 d . . . . .
H14 H 0.303313 0.261374 0.623232 0.042 Uiso 1 1 calc R . . . .
C15 C 0.4291(4) 0.1547(2) 0.66099(12) 0.0339(6) Uani 1 1 d . . . . .
H15 H 0.363970 0.163373 0.692564 0.041 Uiso 1 1 calc R . . . .
C16 C 0.5618(4) 0.0828(2) 0.65687(11) 0.0283(5) Uani 1 1 d . . . . .
C17 C 0.6570(4) 0.0749(2) 0.60997(12) 0.0346(6) Uani 1 1 d . . . . .
H17 H 0.751529 0.028585 0.606043 0.041 Uiso 1 1 calc R . . . .
C18 C 0.6141(4) 0.1340(2) 0.56969(12) 0.0353(6) Uani 1 1 d . . . . .
H18 H 0.678195 0.127697 0.537789 0.042 Uiso 1 1 calc R . . . .
C19 C 0.5973(4) 0.0167(2) 0.70012(11) 0.0305(6) Uani 1 1 d . . . . .
C20 C 0.4551(5) -0.0073(2) 0.73411(12) 0.0359(6) Uani 1 1 d . . . . .
H20 H 0.333468 0.017699 0.729464 0.043 Uiso 1 1 calc R . . . .
C21 C 0.4932(6) -0.0685(2) 0.77499(14) 0.0444(8) Uani 1 1 d . . . . .
H21 H 0.395014 -0.083558 0.798063 0.053 Uiso 1 1 calc R . . . .
C22 C 0.7955(6) -0.0839(3) 0.75044(15) 0.0456(8) Uani 1 1 d . . . . .
H22 H 0.915292 -0.110636 0.755842 0.055 Uiso 1 1 calc R . . . .
C23 C 0.7717(5) -0.0234(2) 0.70891(13) 0.0366(6) Uani 1 1 d . . . . .
H23 H 0.872943 -0.009445 0.686655 0.044 Uiso 1 1 calc R . . . .


_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 F1 1.587(3) . ?
P1 F2 1.602(3) . ?
P1 F3 1.605(3) . ?
P1 F4 1.544(3) . ?
P1 F5 1.570(3) . ?
P1 F6 1.584(3) . ?
P2 F7 1.593(5) . ?
P2 F8 1.517(7) . ?
P2 F9 1.585(5) . ?
P2 F10 1.640(5) . ?
P2 F11 1.629(5) . ?
P2 F12 1.532(4) . ?
P2 F7A 1.521(5) . ?
P2 F8A 1.615(6) . ?
P2 F9A 1.647(5) . ?
P2 F10A 1.559(6) . ?
P2 F11A 1.626(7) . ?
P2 F12A 1.526(6) . ?
N1 C1 1.334(5) . ?
N1 C5 1.339(5) . ?
N2 C8 1.349(4) . ?
N2 C9 1.341(4) . ?
N2 C11 1.487(4) . ?
N3 C13 1.482(4) . ?
N3 C14 1.349(4) . ?
N3 C18 1.341(4) . ?
N4 C21 1.332(5) . ?
N4 C22 1.343(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(5) . ?
C3 C4 1.401(4) . ?
C3 C6 1.475(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(4) . ?
C6 C10 1.396(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.529(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.363(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(4) . ?
C16 C17 1.399(4) . ?
C16 C19 1.479(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 C23 1.394(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 P1 F2 89.86(18) . . ?
F1 P1 F3 178.52(18) . . ?
F2 P1 F3 88.7(2) . . ?
F4 P1 F1 90.93(18) . . ?
F4 P1 F2 176.9(3) . . ?
F4 P1 F3 90.55(19) . . ?
F4 P1 F5 95.0(2) . . ?
F4 P1 F6 88.6(3) . . ?
F5 P1 F1 91.09(17) . . ?
F5 P1 F2 88.0(2) . . ?
F5 P1 F3 88.73(17) . . ?
F5 P1 F6 176.2(2) . . ?
F6 P1 F1 89.8(2) . . ?
F6 P1 F2 88.3(2) . . ?
F6 P1 F3 90.3(2) . . ?
F7 P2 F10 87.6(3) . . ?
F7 P2 F11 88.4(4) . . ?
F8 P2 F7 91.2(4) . . ?
F8 P2 F9 95.0(4) . . ?
F8 P2 F10 177.0(4) . . ?
F8 P2 F11 89.4(3) . . ?
F8 P2 F12 95.1(4) . . ?
F9 P2 F7 171.3(4) . . ?
F9 P2 F10 85.9(3) . . ?
F9 P2 F11 85.6(4) . . ?
F11 P2 F10 87.8(3) . . ?
F12 P2 F7 90.6(4) . . ?
F12 P2 F9 94.9(4) . . ?
F12 P2 F10 87.7(4) . . ?
F12 P2 F11 175.4(4) . . ?
F7A P2 F8A 89.9(5) . . ?
F7A P2 F9A 175.0(3) . . ?
F7A P2 F10A 94.6(5) . . ?
F7A P2 F11A 91.8(4) . . ?
F7A P2 F12A 94.4(4) . . ?
F8A P2 F9A 87.3(4) . . ?
F8A P2 F11A 86.5(5) . . ?
F10A P2 F8A 173.5(4) . . ?
F10A P2 F9A 87.9(4) . . ?
F10A P2 F11A 88.7(5) . . ?
F11A P2 F9A 83.8(4) . . ?
F12A P2 F8A 90.1(5) . . ?
F12A P2 F9A 89.8(4) . . ?
F12A P2 F10A 94.3(4) . . ?
F12A P2 F11A 172.9(5) . . ?
C1 N1 C5 116.7(3) . . ?
C8 N2 C11 119.8(3) . . ?
C9 N2 C8 120.7(2) . . ?
C9 N2 C11 119.5(3) . . ?
C14 N3 C13 119.2(3) . . ?
C18 N3 C13 120.1(2) . . ?
C18 N3 C14 120.7(3) . . ?
C21 N4 C22 116.6(3) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.7(3) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 117.6(3) . . ?
C2 C3 C6 120.1(3) . . ?
C4 C3 C6 122.3(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 124.1(3) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C7 C6 C3 120.3(3) . . ?
C10 C6 C3 122.1(3) . . ?
C10 C6 C7 117.5(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
N2 C8 C7 121.0(3) . . ?
N2 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
N2 C9 H9 119.7 . . ?
N2 C9 C10 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C6 C10 H10 119.9 . . ?
C9 C10 C6 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
N2 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
N2 C11 C12 111.0(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.6(2) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
N3 C13 C12 110.5(2) . . ?
N3 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N3 C14 H14 119.7 . . ?
N3 C14 C15 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C19 121.3(2) . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 C19 121.4(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
N3 C18 C17 120.9(3) . . ?
N3 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C16 120.4(3) . . ?
C20 C19 C23 117.3(3) . . ?
C23 C19 C16 122.3(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
N4 C21 C20 123.8(3) . . ?
N4 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
N4 C22 H22 118.0 . . ?
N4 C22 C23 123.9(4) . . ?
C23 C22 H22 118.0 . . ?
C19 C23 H23 120.4 . . ?
C22 C23 C19 119.2(3) . . ?
C22 C23 H23 120.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8746(12)
2 0.1254(12)

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

data_mo_201221_syg_x12_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2079027'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang Universtiy
China
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H104 N8 P4 Pt2, 8(F6 P), 2(C28 H40 O10)'
_chemical_formula_sum            'C126 H184 F48 N8 O20 P12 Pt2'
_chemical_formula_weight         3804.62
_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'
F F 0.0171 0.0103 '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'
Pt Pt -1.7033 8.3905 '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                   10.1341(4)
_cell_length_b                   21.2668(8)
_cell_length_c                   22.2187(9)
_cell_angle_alpha                62.6960(10)
_cell_angle_beta                 78.8210(10)
_cell_angle_gamma                76.6310(10)
_cell_volume                     4118.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9158
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.498
_exptl_absorpt_coefficient_mu    1.927
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1013 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.7698.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            101992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.138
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims3.0'
_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                14920
_reflns_number_total             18164
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.683
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         18164
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.018
_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)+(0.0668P)²+9.3672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P2-C37 \\sim P2-C37A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 P2-C38 \\sim P2-C38A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P2 \\sim C37 \\sim C38 \\sim C37A \\sim C38A: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02
P2 \\sim C39 \\sim C40A \\sim C40: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Others
 Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
 Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(2)
 Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C39(H39A,
 H39B), C39(H39C,H39D), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
 C37(H37A,H37B), C37A(H37C,H37D), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
5.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49),
 C50(H50), C54(H54), C55(H55), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62),
  C63(H63), C2(H2), C3(H3), C4(H4), C5(H5), C16(H16), C17(H17), C18(H18),
 C19(H19)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F),
 C40A(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.55936(2) 0.97103(2) 0.28166(2) 0.04458(7) Uani 1 1 d . . . . .
P1 P 0.55737(18) 1.04197(7) 0.16734(6) 0.0568(4) Uani 1 1 d . . . . .
P2 P 0.4594(2) 1.05626(8) 0.31885(8) 0.0803(6) Uani 1 1 d D U . . .
N1 N 0.6464(4) 0.88386(18) 0.25855(17) 0.0383(8) Uani 1 1 d . . . . .
N2 N 0.9390(3) 0.59301(17) 0.18223(16) 0.0323(7) Uani 1 1 d . . . . .
N3 N 1.2056(3) 0.39921(17) 0.31586(15) 0.0306(7) Uani 1 1 d . . . . .
N4 N 1.4088(4) 0.10530(18) 0.61822(18) 0.0406(8) Uani 1 1 d . . . . .
C29 C 0.7111(10) 1.0148(4) 0.1212(3) 0.096(3) Uani 1 1 d . . . . .
H29A H 0.717182 0.963411 0.132676 0.115 Uiso 1 1 calc R . . . .
H29B H 0.702509 1.042367 0.071740 0.115 Uiso 1 1 calc R . . . .
C30 C 0.8417(10) 1.0252(4) 0.1357(5) 0.118(4) Uani 1 1 d . . . . .
H30A H 0.842947 1.076628 0.118164 0.177 Uiso 1 1 calc GR . . . .
H30B H 0.919619 1.004032 0.113426 0.177 Uiso 1 1 calc GR . . . .
H30C H 0.847396 1.001852 0.184960 0.177 Uiso 1 1 calc GR . . . .
C31 C 0.4247(9) 1.0332(3) 0.1286(3) 0.084(2) Uani 1 1 d . . . . .
H31A H 0.445792 1.056567 0.078533 0.101 Uiso 1 1 calc R . . . .
H31B H 0.427331 0.981621 0.142395 0.101 Uiso 1 1 calc R . . . .
C32 C 0.2822(10) 1.0648(5) 0.1464(4) 0.103(3) Uani 1 1 d . . . . .
H32A H 0.255081 1.037760 0.194957 0.154 Uiso 1 1 calc GR . . . .
H32B H 0.219322 1.062138 0.119517 0.154 Uiso 1 1 calc GR . . . .
H32C H 0.279509 1.115029 0.136178 0.154 Uiso 1 1 calc GR . . . .
C33 C 0.5545(6) 1.1374(2) 0.1380(3) 0.0556(13) Uani 1 1 d . . . . .
H33A H 0.472711 1.156350 0.161006 0.067 Uiso 1 1 calc R . . . .
H33B H 0.635568 1.143718 0.152068 0.067 Uiso 1 1 calc R . . . .
C34 C 0.5529(7) 1.1818(3) 0.0610(3) 0.0688(16) Uani 1 1 d . . . . .
H34A H 0.633736 1.163765 0.037652 0.103 Uiso 1 1 calc GR . . . .
H34B H 0.553543 1.232150 0.049341 0.103 Uiso 1 1 calc GR . . . .
H34C H 0.470593 1.178015 0.046793 0.103 Uiso 1 1 calc GR . . . .
C35 C 0.2959(9) 1.1040(4) 0.2901(4) 0.091(3) Uani 1 1 d . . . . .
H35A H 0.266676 1.143671 0.303801 0.110 Uiso 1 1 calc R . . . .
H35B H 0.303150 1.125008 0.239733 0.110 Uiso 1 1 calc R . . . .
C36 C 0.1901(11) 1.0545(5) 0.3197(5) 0.120(3) Uani 1 1 d . . . . .
H36A H 0.223459 1.012515 0.310364 0.179 Uiso 1 1 calc GR . . . .
H36B H 0.104958 1.080170 0.298962 0.179 Uiso 1 1 calc GR . . . .
H36C H 0.173470 1.039024 0.369052 0.179 Uiso 1 1 calc GR . . . .
C39 C 0.5646(12) 1.1228(4) 0.2997(5) 0.120(4) Uani 1 1 d . U . . .
H39A H 0.546133 1.136474 0.337938 0.144 Uiso 0.35(4) 1 calc R . P A 1
H39B H 0.533793 1.166020 0.258812 0.144 Uiso 0.35(4) 1 calc R . P A 1
H39C H 0.584417 1.148765 0.249767 0.144 Uiso 0.65(4) 1 calc R . P A 2
H39D H 0.514160 1.158088 0.316897 0.144 Uiso 0.65(4) 1 calc R . P A 2
C40 C 0.759(4) 1.098(2) 0.284(3) 0.123(12) Uani 0.35(4) 1 d . U P A 1
H40A H 0.795878 1.063220 0.327060 0.185 Uiso 0.35(4) 1 calc GR . P A 1
H40B H 0.801310 1.141152 0.265234 0.185 Uiso 0.35(4) 1 calc GR . P A 1
H40C H 0.780066 1.076674 0.251606 0.185 Uiso 0.35(4) 1 calc GR . P A 1
C41 C 0.7796(5) 0.8572(2) 0.2630(2) 0.0410(9) Uani 1 1 d . . . . .
H41 H 0.833694 0.878794 0.276327 0.049 Uiso 1 1 calc R . . . .
C42 C 0.8405(4) 0.8000(2) 0.2492(2) 0.0383(9) Uani 1 1 d . . . . .
H42 H 0.935181 0.782606 0.252714 0.046 Uiso 1 1 calc R . . . .
C43 C 0.7627(4) 0.7676(2) 0.22987(19) 0.0334(8) Uani 1 1 d . . . . .
C44 C 0.6243(4) 0.7948(2) 0.2261(2) 0.0362(9) Uani 1 1 d . . . . .
H44 H 0.567831 0.773887 0.213337 0.043 Uiso 1 1 calc R . . . .
C45 C 0.5696(5) 0.8523(2) 0.2409(2) 0.0382(9) Uani 1 1 d . . . . .
H45 H 0.474833 0.870197 0.238579 0.046 Uiso 1 1 calc R . . . .
C46 C 0.8251(4) 0.7064(2) 0.21368(19) 0.0325(8) Uani 1 1 d . . . . .
C47 C 0.9605(4) 0.6992(2) 0.1860(2) 0.0338(8) Uani 1 1 d . . . . .
H47 H 1.014749 0.733895 0.177680 0.041 Uiso 1 1 calc R . . . .
C48 C 1.0157(4) 0.6421(2) 0.1708(2) 0.0337(8) Uani 1 1 d . . . . .
H48 H 1.108018 0.637211 0.152145 0.040 Uiso 1 1 calc R . . . .
C49 C 0.8084(4) 0.5982(2) 0.2089(2) 0.0386(9) Uani 1 1 d . . . . .
H49 H 0.756409 0.562893 0.216490 0.046 Uiso 1 1 calc R . . . .
C50 C 0.7492(4) 0.6538(2) 0.2254(2) 0.0388(9) Uani 1 1 d . . . . .
H50 H 0.656966 0.656732 0.244654 0.047 Uiso 1 1 calc R . . . .
C51 C 0.9981(4) 0.5311(2) 0.1656(2) 0.0355(8) Uani 1 1 d . . . . .
H51A H 1.079840 0.542707 0.132505 0.043 Uiso 1 1 calc R . . . .
H51B H 0.930675 0.523414 0.143840 0.043 Uiso 1 1 calc R . . . .
C52 C 1.0373(4) 0.4628(2) 0.2280(2) 0.0333(8) Uani 1 1 d . . . . .
H52A H 0.958810 0.454428 0.263523 0.040 Uiso 1 1 calc R . . . .
H52B H 1.059421 0.421781 0.216004 0.040 Uiso 1 1 calc R . . . .
C53 C 1.1583(4) 0.4663(2) 0.2560(2) 0.0375(9) Uani 1 1 d . . . . .
H53A H 1.234731 0.477184 0.219417 0.045 Uiso 1 1 calc R . . . .
H53B H 1.134143 0.506338 0.269326 0.045 Uiso 1 1 calc R . . . .
C54 C 1.3044(4) 0.4020(2) 0.3472(2) 0.0340(8) Uani 1 1 d . . . . .
H54 H 1.342898 0.444558 0.329276 0.041 Uiso 1 1 calc R . . . .
C55 C 1.3494(4) 0.3442(2) 0.4045(2) 0.0361(8) Uani 1 1 d . . . . .
H55 H 1.417571 0.347320 0.426533 0.043 Uiso 1 1 calc R . . . .
C56 C 1.2963(4) 0.2809(2) 0.43088(19) 0.0330(8) Uani 1 1 d . . . . .
C57 C 1.1982(4) 0.2789(2) 0.3965(2) 0.0370(9) Uani 1 1 d . . . . .
H57 H 1.160735 0.236329 0.412346 0.044 Uiso 1 1 calc R . . . .
C58 C 1.1547(4) 0.3387(2) 0.3392(2) 0.0368(9) Uani 1 1 d . . . . .
H58 H 1.087348 0.336714 0.315971 0.044 Uiso 1 1 calc R . . . .
C59 C 1.3374(4) 0.2188(2) 0.49515(19) 0.0337(8) Uani 1 1 d . . . . .
C60 C 1.4638(5) 0.2071(2) 0.5170(2) 0.0389(9) Uani 1 1 d . . . . .
H60 H 1.528502 0.237700 0.489696 0.047 Uiso 1 1 calc R . . . .
C61 C 1.4947(5) 0.1508(2) 0.5787(2) 0.0426(10) Uani 1 1 d . . . . .
H61 H 1.580612 0.144155 0.593742 0.051 Uiso 1 1 calc R . . . .
C62 C 1.2876(5) 0.1151(2) 0.5964(2) 0.0434(10) Uani 1 1 d . . . . .
H62 H 1.226596 0.082368 0.623799 0.052 Uiso 1 1 calc R . . . .
C63 C 1.2484(5) 0.1705(2) 0.5361(2) 0.0396(9) Uani 1 1 d . . . . .
H63 H 1.161702 0.176019 0.522394 0.048 Uiso 1 1 calc R . . . .
C37 C 0.4155(14) 1.0136(4) 0.4131(3) 0.080(3) Uani 0.808(15) 1 d D U P B 1
H37A H 0.357413 0.977272 0.424537 0.096 Uiso 0.808(15) 1 calc R . P B 1
H37B H 0.500639 0.988156 0.435068 0.096 Uiso 0.808(15) 1 calc R . P B 1
C38 C 0.3412(16) 1.0661(6) 0.4432(5) 0.105(4) Uani 0.808(15) 1 d D U P B 1
H38A H 0.400499 1.100114 0.435260 0.158 Uiso 0.808(15) 1 calc GR . P B 1
H38B H 0.318164 1.039257 0.492259 0.158 Uiso 0.808(15) 1 calc GR . P B 1
H38C H 0.257438 1.092243 0.421277 0.158 Uiso 0.808(15) 1 calc GR . P B 1
C37A C 0.505(5) 1.0335(18) 0.4033(15) 0.081(6) Uani 0.192(15) 1 d D U P B 2
H37C H 0.471240 0.988867 0.437097 0.097 Uiso 0.192(15) 1 calc R . P B 2
H37D H 0.605619 1.024817 0.402413 0.097 Uiso 0.192(15) 1 calc R . P B 2
C38A C 0.444(6) 1.094(2) 0.4247(19) 0.090(7) Uani 0.192(15) 1 d D U P B 2
H38D H 0.493694 1.134595 0.398371 0.135 Uiso 0.192(15) 1 calc GR . P B 2
H38E H 0.451031 1.076793 0.473349 0.135 Uiso 0.192(15) 1 calc GR . P B 2
H38F H 0.347704 1.109969 0.416152 0.135 Uiso 0.192(15) 1 calc GR . P B 2
P3 P 0.48698(14) 0.66018(8) 0.40936(7) 0.0541(3) Uani 1 1 d . . . . .
F1 F 0.4388(7) 0.6949(4) 0.3362(3) 0.157(3) Uani 1 1 d . . . . .
F2 F 0.6147(7) 0.6178(3) 0.3852(3) 0.145(2) Uani 1 1 d . . . . .
F3 F 0.3921(5) 0.6011(2) 0.4358(2) 0.0970(14) Uani 1 1 d . . . . .
F4 F 0.3654(5) 0.7086(3) 0.4309(4) 0.156(3) Uani 1 1 d . . . . .
F5 F 0.5760(4) 0.7229(2) 0.38360(18) 0.0738(9) Uani 1 1 d . . . . .
F6 F 0.5362(5) 0.6288(3) 0.48167(19) 0.1072(17) Uani 1 1 d . . . . .
P4 P 1.1340(2) 0.82857(16) 0.56416(15) 0.1030(8) Uani 1 1 d . . . . .
F7 F 1.0744(9) 0.8759(8) 0.6008(8) 0.293(7) Uani 1 1 d . . . . .
F8 F 1.2000(9) 0.8908(5) 0.5069(5) 0.241(5) Uani 1 1 d . . . . .
F9 F 1.0021(7) 0.8517(4) 0.5286(4) 0.191(4) Uani 1 1 d . . . . .
F10 F 1.0715(8) 0.7628(5) 0.6233(4) 0.209(4) Uani 1 1 d . . . . .
F11 F 1.2683(7) 0.7994(5) 0.6028(4) 0.177(3) Uani 1 1 d . . . . .
F12 F 1.2081(10) 0.7796(7) 0.5308(6) 0.253(6) Uani 1 1 d . . . . .
P5 P 1.24428(16) 0.86507(10) 0.11547(10) 0.0704(4) Uani 1 1 d . . . . .
F13 F 1.2738(10) 0.8055(4) 0.0917(4) 0.187(4) Uani 1 1 d . . . . .
F14 F 1.1381(6) 0.8225(3) 0.1716(4) 0.145(3) Uani 1 1 d . . . . .
F15 F 1.3506(7) 0.8290(5) 0.1617(4) 0.229(5) Uani 1 1 d . . . . .
F16 F 1.3503(7) 0.9123(4) 0.0561(3) 0.147(2) Uani 1 1 d . . . . .
F17 F 1.1429(10) 0.9119(5) 0.0564(5) 0.231(5) Uani 1 1 d . . . . .
F18 F 1.1955(10) 0.9314(4) 0.1328(5) 0.220(5) Uani 1 1 d . . . . .
P6 P 1.38439(17) 0.33075(7) 0.16696(7) 0.0594(4) Uani 1 1 d . . . . .
F19 F 1.4276(5) 0.3775(2) 0.0899(2) 0.1122(17) Uani 1 1 d . . . . .
F20 F 1.5379(5) 0.2907(2) 0.1774(3) 0.1055(15) Uani 1 1 d . . . . .
F21 F 1.3542(5) 0.2726(2) 0.1474(2) 0.0986(14) Uani 1 1 d . . . . .
F22 F 1.2342(4) 0.3724(3) 0.1552(3) 0.1069(15) Uani 1 1 d . . . . .
F23 F 1.4089(5) 0.3883(2) 0.1881(3) 0.1045(14) Uani 1 1 d . . . . .
F24 F 1.3392(6) 0.2826(3) 0.2438(2) 0.1095(16) Uani 1 1 d . . . . .
O1 O 0.7585(4) 0.68562(19) 0.05636(17) 0.0542(8) Uani 1 1 d . . . . .
O2 O 0.7727(4) 0.5485(2) 0.0651(2) 0.0617(9) Uani 1 1 d . . . . .
O3 O 0.7612(4) 0.4315(2) 0.1931(2) 0.0651(10) Uani 1 1 d . . . . .
O4 O 0.6860(5) 0.4573(2) 0.3105(2) 0.0800(13) Uani 1 1 d . . . . .
O5 O 0.9017(3) 0.4252(2) 0.39618(17) 0.0517(8) Uani 1 1 d . . . . .
O6 O 1.0875(3) 0.49506(16) 0.39917(14) 0.0387(6) Uani 1 1 d . . . . .
O7 O 1.2753(3) 0.57938(17) 0.28826(16) 0.0471(7) Uani 1 1 d . . . . .
O8 O 1.3495(3) 0.59584(19) 0.14924(17) 0.0497(8) Uani 1 1 d . . . . .
O9 O 1.2242(4) 0.60523(19) 0.04008(18) 0.0572(9) Uani 1 1 d . . . . .
O10 O 1.0092(4) 0.71862(18) 0.01221(19) 0.0539(8) Uani 1 1 d . . . . .
C1 C 0.7805(5) 0.7524(3) 0.0438(2) 0.0483(11) Uani 1 1 d . . . . .
C2 C 0.6748(6) 0.7996(3) 0.0577(3) 0.0578(13) Uani 1 1 d . . . . .
H2 H 0.585799 0.787543 0.072729 0.069 Uiso 1 1 calc R . . . .
C3 C 0.6995(6) 0.8652(3) 0.0495(3) 0.0618(14) Uani 1 1 d . . . . .
H3 H 0.627007 0.898125 0.058477 0.074 Uiso 1 1 calc R . . . .
C4 C 0.8268(6) 0.8819(3) 0.0287(3) 0.0608(14) Uani 1 1 d . . . . .
H4 H 0.842252 0.926854 0.022924 0.073 Uiso 1 1 calc R . . . .
C5 C 0.9349(6) 0.8349(3) 0.0157(3) 0.0531(12) Uani 1 1 d . . . . .
H5 H 1.024024 0.846941 0.002365 0.064 Uiso 1 1 calc R . . . .
C6 C 0.9120(5) 0.7699(3) 0.0224(2) 0.0468(11) Uani 1 1 d . . . . .
C7 C 0.7660(6) 0.6735(3) -0.0022(3) 0.0574(13) Uani 1 1 d . . . . .
H7A H 0.814173 0.709453 -0.041499 0.069 Uiso 1 1 calc R . . . .
H7B H 0.672784 0.679168 -0.013419 0.069 Uiso 1 1 calc R . . . .
C8 C 0.8394(6) 0.6003(3) 0.0100(3) 0.0621(14) Uani 1 1 d . . . . .
H8A H 0.844209 0.592976 -0.031254 0.075 Uiso 1 1 calc R . . . .
H8B H 0.933683 0.595227 0.019613 0.075 Uiso 1 1 calc R . . . .
C9 C 0.8179(7) 0.4777(3) 0.0738(3) 0.0698(16) Uani 1 1 d . . . . .
H9A H 0.917036 0.465014 0.078236 0.084 Uiso 1 1 calc R . . . .
H9B H 0.802550 0.473516 0.033194 0.084 Uiso 1 1 calc R . . . .
C10 C 0.7456(8) 0.4278(3) 0.1345(4) 0.081(2) Uani 1 1 d . . . . .
H10A H 0.647364 0.438700 0.128423 0.097 Uiso 1 1 calc R . . . .
H10B H 0.780149 0.378290 0.139553 0.097 Uiso 1 1 calc R . . . .
C11 C 0.6856(9) 0.3888(4) 0.2527(4) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.710331 0.338472 0.259124 0.105 Uiso 1 1 calc R . . . .
H11B H 0.587617 0.404215 0.245609 0.105 Uiso 1 1 calc R . . . .
C12 C 0.7038(7) 0.3910(4) 0.3139(4) 0.082(2) Uani 1 1 d . . . . .
H12A H 0.638855 0.363531 0.350973 0.099 Uiso 1 1 calc R . . . .
H12B H 0.797028 0.366562 0.326137 0.099 Uiso 1 1 calc R . . . .
C13 C 0.6676(6) 0.4617(4) 0.3742(3) 0.0706(16) Uani 1 1 d . . . . .
H13A H 0.643394 0.415951 0.411078 0.085 Uiso 1 1 calc R . . . .
H13B H 0.590266 0.500231 0.373247 0.085 Uiso 1 1 calc R . . . .
C14 C 0.7899(7) 0.4763(4) 0.3900(3) 0.0767(18) Uani 1 1 d . . . . .
H14A H 0.812533 0.522645 0.353481 0.092 Uiso 1 1 calc R . . . .
H14B H 0.767180 0.481525 0.433014 0.092 Uiso 1 1 calc R . . . .
C15 C 0.9679(5) 0.3972(3) 0.4537(2) 0.0408(9) Uani 1 1 d . . . . .
C16 C 0.9430(5) 0.3330(3) 0.5085(3) 0.0493(11) Uani 1 1 d . . . . .
H16 H 0.876603 0.308686 0.507242 0.059 Uiso 1 1 calc R . . . .
C17 C 1.0144(5) 0.3042(3) 0.5649(3) 0.0527(12) Uani 1 1 d . . . . .
H17 H 0.997867 0.259890 0.601969 0.063 Uiso 1 1 calc R . . . .
C18 C 1.1083(5) 0.3394(3) 0.5675(2) 0.0520(12) Uani 1 1 d . . . . .
H18 H 1.156041 0.319633 0.606713 0.062 Uiso 1 1 calc R . . . .
C19 C 1.1348(5) 0.4039(3) 0.5134(2) 0.0456(10) Uani 1 1 d . . . . .
H19 H 1.200512 0.427994 0.515616 0.055 Uiso 1 1 calc R . . . .
C20 C 1.0652(4) 0.4331(2) 0.4559(2) 0.0373(9) Uani 1 1 d . . . . .
C21 C 1.1769(5) 0.5358(3) 0.4042(2) 0.0421(10) Uani 1 1 d . . . . .
H21A H 1.267846 0.506255 0.414688 0.051 Uiso 1 1 calc R . . . .
H21B H 1.139303 0.550771 0.441087 0.051 Uiso 1 1 calc R . . . .
C22 C 1.1886(5) 0.6006(3) 0.3372(2) 0.0449(10) Uani 1 1 d . . . . .
H22A H 1.097205 0.623084 0.321207 0.054 Uiso 1 1 calc R . . . .
H22B H 1.227224 0.636175 0.342618 0.054 Uiso 1 1 calc R . . . .
C23 C 1.3299(5) 0.6384(3) 0.2338(3) 0.0501(11) Uani 1 1 d . . . . .
H23A H 1.380428 0.659588 0.251862 0.060 Uiso 1 1 calc R . . . .
H23B H 1.254851 0.675671 0.209921 0.060 Uiso 1 1 calc R . . . .
C24 C 1.4231(5) 0.6144(3) 0.1851(3) 0.0572(13) Uani 1 1 d . . . . .
H24A H 1.473963 0.653331 0.152386 0.069 Uiso 1 1 calc R . . . .
H24B H 1.489990 0.572350 0.210317 0.069 Uiso 1 1 calc R . . . .
C25 C 1.4278(5) 0.5935(3) 0.0889(3) 0.0633(15) Uani 1 1 d . . . . .
H25A H 1.517730 0.563080 0.100376 0.076 Uiso 1 1 calc R . . . .
H25B H 1.443219 0.642438 0.055484 0.076 Uiso 1 1 calc R . . . .
C26 C 1.3544(6) 0.5640(3) 0.0587(3) 0.0594(14) Uani 1 1 d . . . . .
H26A H 1.410622 0.561642 0.017844 0.071 Uiso 1 1 calc R . . . .
H26B H 1.342598 0.514409 0.091945 0.071 Uiso 1 1 calc R . . . .
C27 C 1.2255(6) 0.6704(3) -0.0210(3) 0.0593(13) Uani 1 1 d . . . . .
H27A H 1.186287 0.666408 -0.056335 0.071 Uiso 1 1 calc R . . . .
H27B H 1.320760 0.678547 -0.037907 0.071 Uiso 1 1 calc R . . . .
C28 C 1.1456(5) 0.7323(3) -0.0088(3) 0.0525(12) Uani 1 1 d . . . . .
H28A H 1.182546 0.736518 0.027062 0.063 Uiso 1 1 calc R . . . .
H28B H 1.149226 0.777476 -0.051015 0.063 Uiso 1 1 calc R . . . .
C40A C 0.690(3) 1.0906(10) 0.3299(14) 0.140(9) Uani 0.65(4) 1 d . U P A 2
H40D H 0.670631 1.058365 0.378068 0.210 Uiso 0.65(4) 1 calc GR . P A 2
H40E H 0.736099 1.128095 0.326002 0.210 Uiso 0.65(4) 1 calc GR . P A 2
H40F H 0.747765 1.063256 0.306391 0.210 Uiso 0.65(4) 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
Pt1 P1 2.2845(12) . ?
Pt1 P2 2.2792(14) . ?
Pt1 N1 2.102(3) . ?
Pt1 N4 2.100(3) 2_766 ?
P1 C29 1.823(8) . ?
P1 C31 1.815(7) . ?
P1 C33 1.819(5) . ?
P2 C35 1.795(8) . ?
P2 C39 1.814(9) . ?
P2 C37 1.867(7) . ?
P2 C37A 1.836(18) . ?
N1 C41 1.341(6) . ?
N1 C45 1.346(6) . ?
N2 C48 1.346(5) . ?
N2 C49 1.343(5) . ?
N2 C51 1.491(5) . ?
N3 C53 1.491(5) . ?
N3 C54 1.352(5) . ?
N3 C58 1.336(5) . ?
N4 C61 1.333(6) . ?
N4 C62 1.345(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.508(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.505(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.530(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.516(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C40 1.93(4) . ?
C39 C40A 1.42(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.371(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(6) . ?
C43 C44 1.391(6) . ?
C43 C46 1.479(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.376(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(6) . ?
C46 C50 1.401(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.369(6) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.514(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.510(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54 0.9500 . ?
C54 C55 1.368(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.392(6) . ?
C56 C57 1.385(6) . ?
C56 C59 1.484(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.380(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(6) . ?
C59 C63 1.395(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.378(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.372(6) . ?
C63 H63 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.537(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.535(19) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
P3 F1 1.570(4) . ?
P3 F2 1.552(5) . ?
P3 F3 1.584(4) . ?
P3 F4 1.564(5) . ?
P3 F5 1.605(4) . ?
P3 F6 1.565(4) . ?
P4 F7 1.523(8) . ?
P4 F8 1.533(8) . ?
P4 F9 1.550(6) . ?
P4 F10 1.577(7) . ?
P4 F11 1.596(7) . ?
P4 F12 1.526(8) . ?
P5 F13 1.534(6) . ?
P5 F14 1.558(5) . ?
P5 F15 1.459(5) . ?
P5 F16 1.624(6) . ?
P5 F17 1.619(8) . ?
P5 F18 1.575(7) . ?
P6 F19 1.569(4) . ?
P6 F20 1.595(5) . ?
P6 F21 1.591(4) . ?
P6 F22 1.577(4) . ?
P6 F23 1.578(4) . ?
P6 F24 1.576(4) . ?
O1 C1 1.381(6) . ?
O1 C7 1.424(6) . ?
O2 C8 1.398(7) . ?
O2 C9 1.402(7) . ?
O3 C10 1.380(7) . ?
O3 C11 1.411(8) . ?
O4 C12 1.347(7) . ?
O4 C13 1.435(7) . ?
O5 C14 1.356(7) . ?
O5 C15 1.374(5) . ?
O6 C20 1.370(5) . ?
O6 C21 1.440(5) . ?
O7 C22 1.432(6) . ?
O7 C23 1.419(5) . ?
O8 C24 1.416(6) . ?
O8 C25 1.435(6) . ?
O9 C26 1.423(7) . ?
O9 C27 1.428(6) . ?
O10 C6 1.363(6) . ?
O10 C28 1.423(6) . ?
C1 C2 1.381(8) . ?
C1 C6 1.401(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.354(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.484(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.465(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.430(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.484(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.388(7) . ?
C15 C20 1.400(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.363(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.501(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.485(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.480(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.487(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 P1 98.28(5) . . ?
N1 Pt1 P1 87.88(10) . . ?
N1 Pt1 P2 173.57(10) . . ?
N4 Pt1 P1 169.85(11) 2_766 . ?
N4 Pt1 P2 90.79(10) 2_766 . ?
N4 Pt1 N1 83.22(13) 2_766 . ?
C29 P1 Pt1 110.4(2) . . ?
C31 P1 Pt1 115.0(2) . . ?
C31 P1 C29 101.6(4) . . ?
C31 P1 C33 107.2(3) . . ?
C33 P1 Pt1 117.18(18) . . ?
C33 P1 C29 103.8(3) . . ?
C35 P2 Pt1 115.6(2) . . ?
C35 P2 C39 107.2(4) . . ?
C35 P2 C37 101.3(5) . . ?
C35 P2 C37A 123.3(14) . . ?
C39 P2 Pt1 114.1(4) . . ?
C39 P2 C37 107.4(5) . . ?
C39 P2 C37A 77.7(18) . . ?
C37 P2 Pt1 110.3(2) . . ?
C37A P2 Pt1 112.4(8) . . ?
C41 N1 Pt1 120.4(3) . . ?
C41 N1 C45 118.5(4) . . ?
C45 N1 Pt1 121.0(3) . . ?
C48 N2 C51 120.4(3) . . ?
C49 N2 C48 121.3(4) . . ?
C49 N2 C51 118.4(3) . . ?
C54 N3 C53 116.6(3) . . ?
C58 N3 C53 123.4(3) . . ?
C58 N3 C54 120.0(3) . . ?
C61 N4 Pt1 123.3(3) . 2_766 ?
C61 N4 C62 118.1(4) . . ?
C62 N4 Pt1 118.0(3) . 2_766 ?
P1 C29 H29A 108.6 . . ?
P1 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 P1 114.7(6) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P1 C31 H31A 108.4 . . ?
P1 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 P1 115.4(5) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P1 C33 H33A 108.6 . . ?
P1 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 P1 114.5(4) . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P2 C35 H35A 109.4 . . ?
P2 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 P2 111.0(5) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P2 C39 H39A 107.7 . . ?
P2 C39 H39B 107.7 . . ?
P2 C39 H39C 109.3 . . ?
P2 C39 H39D 109.3 . . ?
P2 C39 C40 118.3(11) . . ?
H39A C39 H39B 107.1 . . ?
H39C C39 H39D 108.0 . . ?
C40 C39 H39A 107.7 . . ?
C40 C39 H39B 107.7 . . ?
C40A C39 P2 111.5(8) . . ?
C40A C39 H39C 109.3 . . ?
C40A C39 H39D 109.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 H41 118.8 . . ?
N1 C41 C42 122.5(4) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.5(4) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C46 121.1(4) . . ?
C44 C43 C42 117.8(4) . . ?
C44 C43 C46 121.1(4) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 H44 120.2 . . ?
N1 C45 C44 122.0(4) . . ?
N1 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C47 C46 C43 121.3(4) . . ?
C47 C46 C50 118.0(4) . . ?
C50 C46 C43 120.7(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47 119.9 . . ?
N2 C48 C47 120.1(4) . . ?
N2 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
N2 C49 H49 119.6 . . ?
N2 C49 C50 120.8(4) . . ?
C50 C49 H49 119.6 . . ?
C46 C50 H50 120.1 . . ?
C49 C50 C46 119.7(4) . . ?
C49 C50 H50 120.1 . . ?
N2 C51 H51A 109.1 . . ?
N2 C51 H51B 109.1 . . ?
N2 C51 C52 112.4(3) . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 C51 111.7(3) . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
N3 C53 C52 114.2(3) . . ?
N3 C53 H53A 108.7 . . ?
N3 C53 H53B 108.7 . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
N3 C54 H54 119.7 . . ?
N3 C54 C55 120.7(4) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C59 121.7(4) . . ?
C57 C56 C55 117.4(4) . . ?
C57 C56 C59 120.8(4) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(4) . . ?
C58 C57 H57 119.9 . . ?
N3 C58 C57 121.1(4) . . ?
N3 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C60 C59 C56 121.6(4) . . ?
C60 C59 C63 117.8(4) . . ?
C63 C59 C56 120.6(4) . . ?
C59 C60 H60 120.3 . . ?
C61 C60 C59 119.4(4) . . ?
C61 C60 H60 120.3 . . ?
N4 C61 C60 122.7(4) . . ?
N4 C61 H61 118.7 . . ?
C60 C61 H61 118.7 . . ?
N4 C62 H62 118.7 . . ?
N4 C62 C63 122.7(4) . . ?
C63 C62 H62 118.7 . . ?
C59 C63 H63 120.4 . . ?
C62 C63 C59 119.2(4) . . ?
C62 C63 H63 120.4 . . ?
P2 C37 H37A 108.6 . . ?
P2 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 P2 114.6(6) . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P2 C37A H37C 109.4 . . ?
P2 C37A H37D 109.4 . . ?
H37C C37A H37D 108.0 . . ?
C38A C37A P2 111.0(17) . . ?
C38A C37A H37C 109.4 . . ?
C38A C37A H37D 109.4 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
F1 P3 F3 91.3(2) . . ?
F1 P3 F5 88.6(2) . . ?
F2 P3 F1 89.3(4) . . ?
F2 P3 F3 96.8(3) . . ?
F2 P3 F4 174.9(3) . . ?
F2 P3 F5 86.4(3) . . ?
F2 P3 F6 91.6(4) . . ?
F3 P3 F5 176.8(3) . . ?
F4 P3 F1 90.1(4) . . ?
F4 P3 F3 88.3(3) . . ?
F4 P3 F5 88.5(3) . . ?
F6 P3 F1 177.5(3) . . ?
F6 P3 F3 91.0(2) . . ?
F6 P3 F4 88.8(4) . . ?
F6 P3 F5 89.1(2) . . ?
F7 P4 F8 89.4(8) . . ?
F7 P4 F9 90.5(6) . . ?
F7 P4 F10 91.8(7) . . ?
F7 P4 F11 91.6(5) . . ?
F7 P4 F12 173.8(6) . . ?
F8 P4 F9 92.6(5) . . ?
F8 P4 F10 177.9(6) . . ?
F8 P4 F11 90.6(5) . . ?
F9 P4 F10 89.1(4) . . ?
F9 P4 F11 176.2(5) . . ?
F10 P4 F11 87.7(4) . . ?
F12 P4 F8 89.7(7) . . ?
F12 P4 F9 95.7(6) . . ?
F12 P4 F10 88.9(6) . . ?
F12 P4 F11 82.3(5) . . ?
F13 P5 F14 87.7(4) . . ?
F13 P5 F16 93.8(4) . . ?
F13 P5 F17 89.0(6) . . ?
F13 P5 F18 171.2(6) . . ?
F14 P5 F16 177.7(4) . . ?
F14 P5 F17 97.4(5) . . ?
F14 P5 F18 91.5(4) . . ?
F15 P5 F13 92.1(6) . . ?
F15 P5 F14 90.9(4) . . ?
F15 P5 F16 90.8(4) . . ?
F15 P5 F17 171.6(5) . . ?
F15 P5 F18 96.7(6) . . ?
F17 P5 F16 80.8(4) . . ?
F18 P5 F16 86.8(4) . . ?
F18 P5 F17 82.5(6) . . ?
F19 P6 F20 90.3(3) . . ?
F19 P6 F21 89.5(3) . . ?
F19 P6 F22 88.4(3) . . ?
F19 P6 F23 92.0(3) . . ?
F19 P6 F24 178.5(3) . . ?
F21 P6 F20 90.3(3) . . ?
F22 P6 F20 178.4(3) . . ?
F22 P6 F21 90.6(3) . . ?
F22 P6 F23 87.8(3) . . ?
F23 P6 F20 91.3(3) . . ?
F23 P6 F21 177.8(3) . . ?
F24 P6 F20 90.1(3) . . ?
F24 P6 F21 89.1(3) . . ?
F24 P6 F22 91.2(3) . . ?
F24 P6 F23 89.4(3) . . ?
C1 O1 C7 115.7(4) . . ?
C8 O2 C9 115.6(5) . . ?
C10 O3 C11 115.4(5) . . ?
C12 O4 C13 116.4(5) . . ?
C14 O5 C15 118.3(4) . . ?
C20 O6 C21 116.4(3) . . ?
C23 O7 C22 111.2(4) . . ?
C24 O8 C25 112.1(4) . . ?
C26 O9 C27 115.6(4) . . ?
C6 O10 C28 118.4(4) . . ?
O1 C1 C6 120.0(5) . . ?
C2 C1 O1 119.7(5) . . ?
C2 C1 C6 120.1(5) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(5) . . ?
C6 C5 H5 120.3 . . ?
O10 C6 C1 115.2(4) . . ?
O10 C6 C5 125.4(5) . . ?
C5 C6 C1 119.3(5) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 C8 110.6(4) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
O2 C8 C7 110.6(5) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 C10 110.9(5) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
O3 C10 C9 112.5(5) . . ?
O3 C10 H10A 109.1 . . ?
O3 C10 H10B 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
O3 C11 H11A 108.3 . . ?
O3 C11 H11B 108.3 . . ?
O3 C11 C12 115.8(5) . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
O4 C12 C11 115.0(6) . . ?
O4 C12 H12A 108.5 . . ?
O4 C12 H12B 108.5 . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
O4 C13 H13A 108.8 . . ?
O4 C13 H13B 108.8 . . ?
O4 C13 C14 113.6(5) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
O5 C14 C13 114.6(6) . . ?
O5 C14 H14A 108.6 . . ?
O5 C14 H14B 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
O5 C15 C16 121.1(4) . . ?
O5 C15 C20 119.2(4) . . ?
C16 C15 C20 119.7(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
O6 C20 C15 116.5(4) . . ?
O6 C20 C19 124.2(4) . . ?
C19 C20 C15 119.2(4) . . ?
O6 C21 H21A 110.1 . . ?
O6 C21 H21B 110.1 . . ?
O6 C21 C22 108.0(4) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
O7 C22 C21 109.3(4) . . ?
O7 C22 H22A 109.8 . . ?
O7 C22 H22B 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
O7 C23 H23A 109.6 . . ?
O7 C23 H23B 109.6 . . ?
O7 C23 C24 110.1(4) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
O8 C24 C23 111.0(4) . . ?
O8 C24 H24A 109.4 . . ?
O8 C24 H24B 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
O8 C25 H25A 109.7 . . ?
O8 C25 H25B 109.7 . . ?
O8 C25 C26 109.9(4) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
O9 C26 C25 113.2(4) . . ?
O9 C26 H26A 108.9 . . ?
O9 C26 H26B 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.8 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
O9 C27 C28 110.9(4) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
O10 C28 C27 106.4(4) . . ?
O10 C28 H28A 110.5 . . ?
O10 C28 H28B 110.5 . . ?
C27 C28 H28A 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.6 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
