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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_1848_sk_0m
_database_code_depnum_ccdc_archive 'CCDC 2353322'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2022-12-14

loop_
_audit_author_email
skarnbr@uni-goettingen.de
'cgolz@gwdg.de '
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_diffrn_source_power             0.05
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C70 H63 B Cl3 F24 N2 O3 P'
_chemical_formula_moiety         'C1 H1 Cl3, C37 H50 N2 O3 P, C32 H12 B F24'
_chemical_formula_weight         1584.35
_exptl_crystal_colour_primary    colourless
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1A-C70A \\sim Cl1B-C70B
 with sigma of 0.02
 Cl2A-Cl3A \\sim Cl2B-Cl3B
 with sigma of 0.04
 Cl3A-C70A \\sim Cl3B-C70B
 with sigma of 0.02
 Cl2A-C70A \\sim Cl2B-C70B
 with sigma of 0.02
 Cl1A-Cl2A \\sim Cl1B-Cl2B
 with sigma of 0.04
 Cl1A-Cl3A \\sim Cl1B-Cl3B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F15A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
F14A \\sim F13B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F13A \\sim F15B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F15A \\sim F14B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C70A \\sim C70B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Cl1A \\sim Cl1B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Cl2A \\sim Cl2B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4. Rigid body (RIGU) restrains
 C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1A, Cl2A, Cl3A, C70A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1B, Cl2B, Cl3B, C70B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F15A, F14A, F13A, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F13B, F14B, F15B, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F15A)=Sof(F14A)=Sof(F13A)=1-FVAR(1)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=FVAR(1)
 Sof(Cl1B)=Sof(Cl2B)=Sof(Cl3B)=Sof(C70B)=Sof(H70B)=1-FVAR(2)
 Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=Sof(C70A)=Sof(H70A)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C70A(H70A), C70B(H70B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C29(H29),
 C39(H39), C41(H41), C43(H43), C47(H47), C49(H49), C51(H51), C55(H55), C57(H57),
  C59(H59), C63(H63), C65(H65), C67(H67)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.6492(9)
_cell_length_b                   13.6605(10)
_cell_length_c                   21.8343(14)
_cell_angle_alpha                81.400(2)
_cell_angle_beta                 78.136(2)
_cell_angle_gamma                78.970(2)
_cell_volume                     3600.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9590
_cell_measurement_theta_min      2.303
_cell_measurement_theta_max      28.755
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.132
_vrf_PLAT215_mo_1848_sk_0m       
;PROBLEM: Disordered F15A      has ADP max/min Ratio .....        4.9 Note  
RESPONSE: Trifluoromethyl group exhibits strong rotational disorder.
;
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_T_max  0.6847
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0976 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.9057.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.967
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            91367
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         28.739
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18627
_reflns_number_gt                15593
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+3.3276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         18627
_refine_ls_number_parameters     1016
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1227
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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_
_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
Cl1A Cl 0.82428(9) 0.31060(8) 1.01387(5) 0.0364(2) Uani 0.921(3) 1 d D U P A 1
Cl2A Cl 0.64673(7) 0.47582(7) 1.03770(4) 0.02582(16) Uani 0.921(3) 1 d D U P A
1
Cl3A Cl 0.84146(5) 0.50831(4) 0.94582(3) 0.0329(2) Uani 0.921(3) 1 d D . P A 1
C70A C 0.75189(17) 0.42221(15) 0.98062(10) 0.0223(4) Uani 0.921(3) 1 d D U P A
1
H70A H 0.717899 0.405283 0.946886 0.027 Uiso 0.921(3) 1 calc R U P A 1
Cl1B Cl 0.8466(14) 0.3106(13) 1.0245(8) 0.053(2) Uani 0.079(3) 1 d D U P A 2
Cl2B Cl 0.6790(11) 0.4728(12) 1.0411(7) 0.044(2) Uani 0.079(3) 1 d D U P A 2
Cl3B Cl 0.8985(12) 0.4863(10) 0.9730(7) 0.083(4) Uani 0.079(3) 1 d D . P A 2
C70B C 0.7851(16) 0.4212(15) 0.9835(11) 0.0230(14) Uani 0.079(3) 1 d D U P A 2
H70B H 0.762386 0.411882 0.943822 0.028 Uiso 0.079(3) 1 calc R U P A 2
P1 P 0.59112(3) 0.61680(3) 0.86438(2) 0.01586(9) Uani 1 1 d . . . . .
O1 O 0.61421(10) 0.50743(9) 0.87267(6) 0.0208(2) Uani 1 1 d . . . . .
O2 O 0.69426(10) 0.66282(9) 0.82417(5) 0.0187(2) Uani 1 1 d . . . . .
O3 O 0.56098(10) 0.67050(9) 0.92693(5) 0.0185(2) Uani 1 1 d . . . . .
N1 N 0.61711(12) 0.58582(10) 0.73355(6) 0.0180(3) Uani 1 1 d . . . . .
N2 N 0.48118(11) 0.67441(10) 0.83395(6) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.69712(13) 0.71720(12) 0.76448(7) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.74386(13) 0.80517(12) 0.74923(8) 0.0175(3) Uani 1 1 d . . . . .
C3 C 0.73480(13) 0.85700(12) 0.68965(8) 0.0183(3) Uani 1 1 d . . . . .
H3 H 0.765195 0.917008 0.677995 0.022 Uiso 1 1 calc R U . . .
C4 C 0.68400(13) 0.82655(12) 0.64596(7) 0.0177(3) Uani 1 1 d . . . . .
C5 C 0.64581(13) 0.73594(12) 0.66151(7) 0.0176(3) Uani 1 1 d . . . . .
H5 H 0.612968 0.711233 0.632829 0.021 Uiso 1 1 calc R U . . .
C6 C 0.65624(13) 0.68169(12) 0.71968(8) 0.0177(3) Uani 1 1 d . . . . .
C7 C 0.67580(14) 0.88980(12) 0.58226(8) 0.0201(3) Uani 1 1 d . . . . .
C8 C 0.62424(16) 0.99867(13) 0.59292(9) 0.0266(4) Uani 1 1 d . . . . .
H8A H 0.551211 0.999879 0.619106 0.040 Uiso 1 1 calc R U . . .
H8B H 0.618122 1.038624 0.552224 0.040 Uiso 1 1 calc R U . . .
H8C H 0.670513 1.026952 0.614224 0.040 Uiso 1 1 calc R U . . .
C9 C 0.60585(17) 0.84989(14) 0.54524(9) 0.0274(4) Uani 1 1 d . . . . .
H9A H 0.639292 0.781422 0.536379 0.041 Uiso 1 1 calc R U . . .
H9B H 0.601463 0.893213 0.505487 0.041 Uiso 1 1 calc R U . . .
H9C H 0.532026 0.849503 0.570171 0.041 Uiso 1 1 calc R U . . .
C10 C 0.79166(16) 0.88686(15) 0.54303(8) 0.0270(4) Uani 1 1 d . . . . .
H10A H 0.837887 0.911290 0.566355 0.041 Uiso 1 1 calc R U . . .
H10B H 0.788296 0.929713 0.503025 0.041 Uiso 1 1 calc R U . . .
H10C H 0.822798 0.817715 0.534673 0.041 Uiso 1 1 calc R U . . .
C11 C 0.80159(14) 0.84214(13) 0.79471(8) 0.0206(3) Uani 1 1 d . . . . .
C12 C 0.71551(17) 0.87754(16) 0.85164(9) 0.0303(4) Uani 1 1 d . . . . .
H12A H 0.659459 0.930547 0.836767 0.045 Uiso 1 1 calc R U . . .
H12B H 0.751359 0.903717 0.879993 0.045 Uiso 1 1 calc R U . . .
H12C H 0.681103 0.820807 0.874280 0.045 Uiso 1 1 calc R U . . .
C13 C 0.88991(16) 0.75794(15) 0.81711(10) 0.0288(4) Uani 1 1 d . . . . .
H13A H 0.855464 0.701122 0.839558 0.043 Uiso 1 1 calc R U . . .
H13B H 0.926633 0.783213 0.845426 0.043 Uiso 1 1 calc R U . . .
H13C H 0.943798 0.735951 0.780594 0.043 Uiso 1 1 calc R U . . .
C14 C 0.85904(17) 0.93064(15) 0.76333(9) 0.0298(4) Uani 1 1 d . . . . .
H14A H 0.912909 0.910460 0.726358 0.045 Uiso 1 1 calc R U . . .
H14B H 0.896275 0.951076 0.793318 0.045 Uiso 1 1 calc R U . . .
H14C H 0.804710 0.987053 0.750209 0.045 Uiso 1 1 calc R U . . .
C15 C 0.68236(15) 0.49992(13) 0.74045(8) 0.0205(3) Uani 1 1 d . . . . .
C16 C 0.80204(15) 0.49593(13) 0.73567(8) 0.0235(3) Uani 1 1 d . . . . .
H16A H 0.824238 0.556343 0.709951 0.035 Uiso 1 1 calc R U . . .
H16B H 0.842036 0.436355 0.715999 0.035 Uiso 1 1 calc R U . . .
H16C H 0.818726 0.492472 0.777904 0.035 Uiso 1 1 calc R U . . .
C17 C 0.63842(17) 0.40387(13) 0.75406(9) 0.0260(4) Uani 1 1 d . . . . .
H17A H 0.648406 0.373565 0.714884 0.039 Uiso 1 1 calc R U . . .
H17B H 0.560222 0.416999 0.772278 0.039 Uiso 1 1 calc R U . . .
H17C H 0.677674 0.357788 0.783974 0.039 Uiso 1 1 calc R U . . .
C18 C 0.49949(14) 0.59341(12) 0.73920(8) 0.0200(3) Uani 1 1 d . . . . .
C19 C 0.45672(15) 0.56031(13) 0.69422(8) 0.0235(3) Uani 1 1 d . . . . .
H19 H 0.503973 0.530423 0.659799 0.028 Uiso 1 1 calc R U . . .
C20 C 0.34398(16) 0.57119(15) 0.69990(9) 0.0283(4) Uani 1 1 d . . . . .
H20 H 0.313094 0.550555 0.668778 0.034 Uiso 1 1 calc R U . . .
C21 C 0.27664(16) 0.61264(15) 0.75163(9) 0.0275(4) Uani 1 1 d . . . . .
H21 H 0.199426 0.618723 0.756107 0.033 Uiso 1 1 calc R U . . .
C22 C 0.32006(15) 0.64520(14) 0.79671(8) 0.0238(3) Uani 1 1 d . . . . .
H22 H 0.272725 0.672472 0.832025 0.029 Uiso 1 1 calc R U . . .
C23 C 0.43295(14) 0.63807(12) 0.79044(8) 0.0198(3) Uani 1 1 d . . . . .
C24 C 0.42955(13) 0.75670(12) 0.86904(8) 0.0185(3) Uani 1 1 d . . . . .
C25 C 0.47435(13) 0.75243(12) 0.92254(8) 0.0187(3) Uani 1 1 d . . . . .
C26 C 0.43680(14) 0.81973(12) 0.96684(8) 0.0194(3) Uani 1 1 d . . . . .
C27 C 0.35065(14) 0.89582(13) 0.95223(8) 0.0222(3) Uani 1 1 d . . . . .
H27 H 0.321004 0.944025 0.981043 0.027 Uiso 1 1 calc R U . . .
C28 C 0.30622(14) 0.90450(13) 0.89771(8) 0.0212(3) Uani 1 1 d . . . . .
C29 C 0.34697(14) 0.83405(13) 0.85502(8) 0.0214(3) Uani 1 1 d . . . . .
H29 H 0.318826 0.839001 0.817345 0.026 Uiso 1 1 calc R U . . .
C30 C 0.21449(16) 0.99088(14) 0.88331(9) 0.0267(4) Uani 1 1 d . . . . .
C31 C 0.16410(18) 1.04950(16) 0.93994(10) 0.0347(4) Uani 1 1 d . . . . .
H31A H 0.136567 1.003424 0.975999 0.052 Uiso 1 1 calc R U . . .
H31B H 0.103512 1.101355 0.929210 0.052 Uiso 1 1 calc R U . . .
H31C H 0.220028 1.081178 0.950779 0.052 Uiso 1 1 calc R U . . .
C32 C 0.1218(2) 0.94920(19) 0.86537(15) 0.0493(7) Uani 1 1 d . . . . .
H32A H 0.149914 0.915977 0.827092 0.074 Uiso 1 1 calc R U . . .
H32B H 0.062255 1.004415 0.857747 0.074 Uiso 1 1 calc R U . . .
H32C H 0.094107 0.900625 0.899836 0.074 Uiso 1 1 calc R U . . .
C33 C 0.2626(2) 1.06322(17) 0.82862(11) 0.0451(6) Uani 1 1 d . . . . .
H33A H 0.320115 1.090784 0.841018 0.068 Uiso 1 1 calc R U . . .
H33B H 0.204612 1.118094 0.818079 0.068 Uiso 1 1 calc R U . . .
H33C H 0.293861 1.027027 0.791799 0.068 Uiso 1 1 calc R U . . .
C34 C 0.48039(14) 0.80826(12) 1.02864(8) 0.0206(3) Uani 1 1 d . . . . .
C35 C 0.45257(16) 0.70962(13) 1.06746(8) 0.0241(4) Uani 1 1 d . . . . .
H35A H 0.483582 0.698755 1.106012 0.036 Uiso 1 1 calc R U . . .
H35B H 0.483597 0.653517 1.042500 0.036 Uiso 1 1 calc R U . . .
H35C H 0.372847 0.713871 1.078569 0.036 Uiso 1 1 calc R U . . .
C36 C 0.60535(15) 0.80489(14) 1.01642(8) 0.0247(4) Uani 1 1 d . . . . .
H36A H 0.623612 0.866459 0.990436 0.037 Uiso 1 1 calc R U . . .
H36B H 0.641845 0.746644 0.994380 0.037 Uiso 1 1 calc R U . . .
H36C H 0.630073 0.799421 1.056677 0.037 Uiso 1 1 calc R U . . .
C37 C 0.42643(17) 0.89487(14) 1.06790(9) 0.0277(4) Uani 1 1 d . . . . .
H37A H 0.442724 0.958517 1.043933 0.041 Uiso 1 1 calc R U . . .
H37B H 0.455134 0.884705 1.107190 0.041 Uiso 1 1 calc R U . . .
H37C H 0.346958 0.896704 1.077641 0.041 Uiso 1 1 calc R U . . .
F1 F 0.60532(11) 0.43488(10) 0.51180(6) 0.0401(3) Uani 1 1 d . . . . .
F2 F 0.68584(10) 0.28436(11) 0.49867(6) 0.0464(4) Uani 1 1 d . . . . .
F3 F 0.53618(10) 0.34352(11) 0.46453(5) 0.0389(3) Uani 1 1 d . . . . .
F4 F 0.55210(11) 0.06865(9) 0.74598(6) 0.0371(3) Uani 1 1 d . . . . .
F5 F 0.67945(10) 0.15958(11) 0.71972(6) 0.0406(3) Uani 1 1 d . . . . .
F6 F 0.53331(11) 0.20717(9) 0.78478(5) 0.0351(3) Uani 1 1 d . . . . .
F7 F 0.20560(12) -0.14113(10) 0.70062(7) 0.0496(4) Uani 1 1 d . . . . .
F8 F 0.35555(11) -0.08308(9) 0.67410(8) 0.0469(4) Uani 1 1 d . . . . .
F9 F 0.29169(14) -0.13975(11) 0.60570(7) 0.0536(4) Uani 1 1 d . . . . .
F10 F -0.12946(10) 0.05957(10) 0.62084(6) 0.0403(3) Uani 1 1 d . . . . .
F11 F -0.05603(12) 0.10134(15) 0.52657(6) 0.0590(5) Uani 1 1 d . . . . .
F12 F -0.12798(11) 0.21431(10) 0.58710(9) 0.0542(4) Uani 1 1 d . . . . .
F15A F 0.0116(10) 0.7495(8) 0.5857(5) 0.063(3) Uani 0.50(2) 1 d . U P B 2
F14A F -0.0262(10) 0.6620(7) 0.6722(4) 0.063(3) Uani 0.50(2) 1 d . U P B 2
F13B F 0.1141(11) 0.6940(10) 0.6626(6) 0.058(3) Uani 0.50(2) 1 d . U P B 1
F14B F -0.0457(6) 0.6789(8) 0.6595(6) 0.055(2) Uani 0.50(2) 1 d . U P B 1
F13A F 0.1266(10) 0.7086(11) 0.6453(8) 0.062(3) Uani 0.50(2) 1 d . U P B 2
F15B F 0.0449(12) 0.7583(7) 0.5834(4) 0.067(3) Uani 0.50(2) 1 d . U P B 1
F16 F 0.27131(10) 0.50514(12) 0.40608(5) 0.0413(3) Uani 1 1 d . . . . .
F17 F 0.15663(10) 0.40475(8) 0.41746(5) 0.0309(2) Uani 1 1 d . . . . .
F18 F 0.10087(10) 0.56346(9) 0.40620(5) 0.0328(3) Uani 1 1 d . . . . .
F19 F -0.13736(11) 0.19382(13) 0.79451(7) 0.0514(4) Uani 1 1 d . . . . .
F20 F -0.18540(9) 0.30763(10) 0.85691(6) 0.0357(3) Uani 1 1 d . . . . .
F21 F -0.09830(10) 0.16439(10) 0.88736(7) 0.0425(3) Uani 1 1 d . . . . .
F22 F 0.29920(10) 0.39672(11) 0.85530(6) 0.0398(3) Uani 1 1 d . . . . .
F23 F 0.17515(12) 0.35355(10) 0.93278(6) 0.0427(3) Uani 1 1 d . . . . .
F24 F 0.14741(11) 0.49663(9) 0.87751(6) 0.0375(3) Uani 1 1 d . . . . .
C38 C 0.34457(13) 0.28658(12) 0.64160(8) 0.0163(3) Uani 1 1 d . . . . .
C39 C 0.40263(13) 0.23445(12) 0.68792(8) 0.0180(3) Uani 1 1 d . . . . .
H39 H 0.362932 0.208982 0.726983 0.022 Uiso 1 1 calc R U . . .
C40 C 0.51690(14) 0.21859(12) 0.67870(8) 0.0190(3) Uani 1 1 d . . . . .
C41 C 0.57897(13) 0.25249(12) 0.62204(8) 0.0202(3) Uani 1 1 d . . . . .
H41 H 0.656717 0.241336 0.615683 0.024 Uiso 1 1 calc R U . . .
C42 C 0.52322(14) 0.30332(13) 0.57500(8) 0.0202(3) Uani 1 1 d . . . . .
C43 C 0.40937(13) 0.32109(12) 0.58490(8) 0.0188(3) Uani 1 1 d . . . . .
H43 H 0.373958 0.357929 0.552168 0.023 Uiso 1 1 calc R U . . .
C44 C 0.58760(14) 0.34068(15) 0.51259(9) 0.0271(4) Uani 1 1 d . . . . .
C45 C 0.57064(15) 0.16362(14) 0.73160(9) 0.0241(4) Uani 1 1 d . . . . .
C46 C 0.17792(13) 0.19867(12) 0.63134(7) 0.0165(3) Uani 1 1 d . . . . .
C47 C 0.07893(13) 0.20218(12) 0.61088(8) 0.0180(3) Uani 1 1 d . . . . .
H47 H 0.037198 0.265694 0.600014 0.022 Uiso 1 1 calc R U . . .
C48 C 0.03997(13) 0.11545(13) 0.60600(8) 0.0196(3) Uani 1 1 d . . . . .
C49 C 0.09971(14) 0.02085(13) 0.61982(8) 0.0213(3) Uani 1 1 d . . . . .
H49 H 0.073184 -0.038384 0.616625 0.026 Uiso 1 1 calc R U . . .
C50 C 0.19915(14) 0.01583(12) 0.63841(8) 0.0204(3) Uani 1 1 d . . . . .
C51 C 0.23769(13) 0.10228(12) 0.64371(8) 0.0188(3) Uani 1 1 d . . . . .
H51 H 0.306635 0.096044 0.656100 0.023 Uiso 1 1 calc R U . . .
C52 C 0.26332(16) -0.08619(14) 0.65423(10) 0.0284(4) Uani 1 1 d . . . . .
C53 C -0.06719(15) 0.12292(14) 0.58527(9) 0.0252(4) Uani 1 1 d . . . . .
C54 C 0.16586(12) 0.40114(12) 0.60797(7) 0.0159(3) Uani 1 1 d . . . . .
C55 C 0.17594(12) 0.40396(12) 0.54241(8) 0.0169(3) Uani 1 1 d . . . . .
H55 H 0.201434 0.343321 0.523678 0.020 Uiso 1 1 calc R U . . .
C56 C 0.14981(12) 0.49270(12) 0.50409(7) 0.0166(3) Uani 1 1 d . . . . .
C57 C 0.11026(13) 0.58302(12) 0.52941(8) 0.0174(3) Uani 1 1 d . . . . .
H57 H 0.092783 0.643667 0.503221 0.021 Uiso 1 1 calc R U . . .
C58 C 0.09717(13) 0.58169(12) 0.59402(8) 0.0168(3) Uani 1 1 d . . . . .
C59 C 0.12452(13) 0.49259(12) 0.63245(7) 0.0164(3) Uani 1 1 d . . . . .
H59 H 0.114678 0.494292 0.676621 0.020 Uiso 1 1 calc R U . . .
C60 C 0.05310(14) 0.67661(13) 0.62386(8) 0.0212(3) Uani 1 1 d . . . . .
C61 C 0.16910(13) 0.49156(13) 0.43429(8) 0.0206(3) Uani 1 1 d . . . . .
C62 C 0.15131(13) 0.30556(12) 0.72537(7) 0.0169(3) Uani 1 1 d . . . . .
C63 C 0.19313(14) 0.34938(12) 0.76741(8) 0.0194(3) Uani 1 1 d . . . . .
H63 H 0.258223 0.377343 0.752578 0.023 Uiso 1 1 calc R U . . .
C64 C 0.14222(14) 0.35330(13) 0.83044(8) 0.0214(3) Uani 1 1 d . . . . .
C65 C 0.04586(14) 0.31505(13) 0.85402(8) 0.0231(3) Uani 1 1 d . . . . .
H65 H 0.011385 0.317348 0.896878 0.028 Uiso 1 1 calc R U . . .
C66 C 0.00166(14) 0.27336(13) 0.81289(8) 0.0218(3) Uani 1 1 d . . . . .
C67 C 0.05328(13) 0.26813(12) 0.75050(8) 0.0196(3) Uani 1 1 d . . . . .
H67 H 0.021181 0.238177 0.723865 0.024 Uiso 1 1 calc R U . . .
C68 C -0.10332(15) 0.23378(15) 0.83740(9) 0.0278(4) Uani 1 1 d . . . . .
C69 C 0.19159(16) 0.39952(15) 0.87383(9) 0.0281(4) Uani 1 1 d . . . . .
B1 B 0.21067(14) 0.29883(13) 0.65099(8) 0.0156(3) Uani 1 1 d . . . . .


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
Cl1A C70A 1.760(2) . ?
Cl2A C70A 1.754(2) . ?
Cl3A C70A 1.770(2) . ?
C70A H70A 1.0000 . ?
Cl1B C70B 1.767(18) . ?
Cl2B C70B 1.757(18) . ?
Cl3B C70B 1.787(18) . ?
C70B H70B 1.0000 . ?
P1 O1 1.4575(12) . ?
P1 O2 1.5955(12) . ?
P1 O3 1.5896(12) . ?
P1 N2 1.6732(14) . ?
O2 C1 1.3976(18) . ?
O3 C25 1.4158(19) . ?
N1 C6 1.456(2) . ?
N1 C15 1.307(2) . ?
N1 C18 1.452(2) . ?
N2 C23 1.420(2) . ?
N2 C24 1.431(2) . ?
C1 C2 1.406(2) . ?
C1 C6 1.380(2) . ?
C2 C3 1.401(2) . ?
C2 C11 1.538(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(2) . ?
C4 C5 1.384(2) . ?
C4 C7 1.535(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(2) . ?
C7 C8 1.537(2) . ?
C7 C9 1.531(3) . ?
C7 C10 1.534(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.545(3) . ?
C11 C13 1.541(2) . ?
C11 C14 1.531(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.487(3) . ?
C15 C17 1.488(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.381(2) . ?
C18 C23 1.397(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(2) . ?
C24 C25 1.388(2) . ?
C24 C29 1.383(2) . ?
C25 C26 1.384(2) . ?
C26 C27 1.407(2) . ?
C26 C34 1.536(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(2) . ?
C28 C29 1.393(3) . ?
C28 C30 1.534(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.534(3) . ?
C30 C32 1.537(3) . ?
C30 C33 1.533(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.541(2) . ?
C34 C36 1.541(3) . ?
C34 C37 1.534(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
F1 C44 1.345(2) . ?
F2 C44 1.333(2) . ?
F3 C44 1.336(2) . ?
F4 C45 1.342(2) . ?
F5 C45 1.339(2) . ?
F6 C45 1.341(2) . ?
F7 C52 1.342(2) . ?
F8 C52 1.335(2) . ?
F9 C52 1.327(2) . ?
F10 C53 1.334(2) . ?
F11 C53 1.331(2) . ?
F12 C53 1.337(2) . ?
F15A C60 1.301(7) . ?
F14A C60 1.318(7) . ?
F13B C60 1.329(9) . ?
F14B C60 1.327(7) . ?
F13A C60 1.291(9) . ?
F15B C60 1.317(7) . ?
F16 C61 1.347(2) . ?
F17 C61 1.339(2) . ?
F18 C61 1.3413(19) . ?
F19 C68 1.330(2) . ?
F20 C68 1.350(2) . ?
F21 C68 1.337(2) . ?
F22 C69 1.333(2) . ?
F23 C69 1.339(2) . ?
F24 C69 1.345(2) . ?
C38 C39 1.400(2) . ?
C38 C43 1.408(2) . ?
C38 B1 1.642(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.397(2) . ?
C40 C41 1.389(2) . ?
C40 C45 1.493(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(2) . ?
C42 C43 1.390(2) . ?
C42 C44 1.508(2) . ?
C43 H43 0.9500 . ?
C46 C47 1.404(2) . ?
C46 C51 1.405(2) . ?
C46 B1 1.641(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(2) . ?
C48 C49 1.391(2) . ?
C48 C53 1.496(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(2) . ?
C50 C51 1.389(2) . ?
C50 C52 1.503(2) . ?
C51 H51 0.9500 . ?
C54 C55 1.406(2) . ?
C54 C59 1.398(2) . ?
C54 B1 1.637(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(2) . ?
C56 C57 1.390(2) . ?
C56 C61 1.495(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(2) . ?
C58 C59 1.399(2) . ?
C58 C60 1.498(2) . ?
C59 H59 0.9500 . ?
C62 C63 1.402(2) . ?
C62 C67 1.407(2) . ?
C62 B1 1.651(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.399(2) . ?
C64 C65 1.389(3) . ?
C64 C69 1.503(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(3) . ?
C66 C67 1.390(2) . ?
C66 C68 1.496(2) . ?
C67 H67 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
Cl1A C70A Cl3A 110.77(12) . . ?
Cl1A C70A H70A 108.2 . . ?
Cl2A C70A Cl1A 110.51(12) . . ?
Cl2A C70A Cl3A 110.73(12) . . ?
Cl2A C70A H70A 108.2 . . ?
Cl3A C70A H70A 108.2 . . ?
Cl1B C70B Cl3B 95.8(12) . . ?
Cl1B C70B H70B 115.3 . . ?
Cl2B C70B Cl1B 103.5(13) . . ?
Cl2B C70B Cl3B 109.5(13) . . ?
Cl2B C70B H70B 115.3 . . ?
Cl3B C70B H70B 115.3 . . ?
O1 P1 O2 111.32(7) . . ?
O1 P1 O3 116.33(7) . . ?
O1 P1 N2 119.01(7) . . ?
O2 P1 N2 107.44(7) . . ?
O3 P1 O2 104.40(7) . . ?
O3 P1 N2 96.55(7) . . ?
C1 O2 P1 124.78(11) . . ?
C25 O3 P1 110.56(10) . . ?
C15 N1 C6 122.83(15) . . ?
C15 N1 C18 122.69(14) . . ?
C18 N1 C6 114.48(13) . . ?
C23 N2 P1 126.76(12) . . ?
C23 N2 C24 124.19(14) . . ?
C24 N2 P1 107.87(11) . . ?
O2 C1 C2 120.88(15) . . ?
C6 C1 O2 119.03(14) . . ?
C6 C1 C2 120.06(14) . . ?
C1 C2 C11 122.37(14) . . ?
C3 C2 C1 115.60(15) . . ?
C3 C2 C11 122.02(14) . . ?
C2 C3 H3 117.7 . . ?
C2 C3 C4 124.62(15) . . ?
C4 C3 H3 117.7 . . ?
C3 C4 C7 120.81(15) . . ?
C5 C4 C3 117.51(15) . . ?
C5 C4 C7 121.63(15) . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.00(15) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 N1 120.08(14) . . ?
C1 C6 C5 122.68(15) . . ?
C5 C6 N1 117.18(15) . . ?
C4 C7 C8 109.66(14) . . ?
C9 C7 C4 112.21(14) . . ?
C9 C7 C8 108.29(15) . . ?
C9 C7 C10 108.41(15) . . ?
C10 C7 C4 108.42(14) . . ?
C10 C7 C8 109.82(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C12 109.06(14) . . ?
C2 C11 C13 110.65(14) . . ?
C13 C11 C12 110.25(15) . . ?
C14 C11 C2 111.78(14) . . ?
C14 C11 C12 107.95(15) . . ?
C14 C11 C13 107.10(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 120.81(15) . . ?
N1 C15 C17 120.77(16) . . ?
C16 C15 C17 118.42(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 120.51(16) . . ?
C19 C18 C23 122.23(16) . . ?
C23 C18 N1 117.22(15) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.22(17) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.28(18) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.19(18) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.15(17) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 N2 119.90(15) . . ?
C22 C23 N2 122.24(16) . . ?
C22 C23 C18 117.86(16) . . ?
C25 C24 N2 110.96(14) . . ?
C29 C24 N2 128.21(16) . . ?
C29 C24 C25 120.82(16) . . ?
C24 C25 O3 112.20(14) . . ?
C26 C25 O3 124.23(15) . . ?
C26 C25 C24 123.57(15) . . ?
C25 C26 C27 114.23(16) . . ?
C25 C26 C34 122.78(15) . . ?
C27 C26 C34 122.88(15) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 C26 123.72(16) . . ?
C28 C27 H27 118.1 . . ?
C27 C28 C30 121.42(16) . . ?
C29 C28 C27 119.43(15) . . ?
C29 C28 C30 119.14(16) . . ?
C24 C29 C28 118.13(16) . . ?
C24 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C28 C30 C31 112.51(16) . . ?
C28 C30 C32 109.84(16) . . ?
C31 C30 C32 107.32(18) . . ?
C33 C30 C28 108.38(16) . . ?
C33 C30 C31 108.58(17) . . ?
C33 C30 C32 110.2(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 C35 108.12(14) . . ?
C26 C34 C36 111.62(14) . . ?
C36 C34 C35 109.23(14) . . ?
C37 C34 C26 111.58(14) . . ?
C37 C34 C35 108.10(14) . . ?
C37 C34 C36 108.12(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 115.37(14) . . ?
C39 C38 B1 122.02(14) . . ?
C43 C38 B1 122.45(14) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.26(15) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C45 117.95(15) . . ?
C41 C40 C39 121.21(15) . . ?
C41 C40 C45 120.84(15) . . ?
C40 C41 H41 121.2 . . ?
C40 C41 C42 117.60(15) . . ?
C42 C41 H41 121.2 . . ?
C41 C42 C43 121.02(15) . . ?
C41 C42 C44 119.26(15) . . ?
C43 C42 C44 119.72(15) . . ?
C38 C43 H43 118.7 . . ?
C42 C43 C38 122.51(15) . . ?
C42 C43 H43 118.7 . . ?
F1 C44 C42 111.88(16) . . ?
F2 C44 F1 106.47(15) . . ?
F2 C44 F3 107.07(17) . . ?
F2 C44 C42 112.50(15) . . ?
F3 C44 F1 105.64(15) . . ?
F3 C44 C42 112.81(15) . . ?
F4 C45 C40 112.64(15) . . ?
F5 C45 F4 106.91(15) . . ?
F5 C45 F6 106.20(15) . . ?
F5 C45 C40 113.05(15) . . ?
F6 C45 F4 105.80(15) . . ?
F6 C45 C40 111.73(14) . . ?
C47 C46 C51 115.76(15) . . ?
C47 C46 B1 121.56(14) . . ?
C51 C46 B1 121.88(14) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.07(15) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 C53 120.16(15) . . ?
C49 C48 C47 120.96(15) . . ?
C49 C48 C53 118.88(16) . . ?
C48 C49 H49 121.1 . . ?
C50 C49 C48 117.83(16) . . ?
C50 C49 H49 121.1 . . ?
C49 C50 C51 121.23(15) . . ?
C49 C50 C52 118.06(16) . . ?
C51 C50 C52 120.69(16) . . ?
C46 C51 H51 119.0 . . ?
C50 C51 C46 122.08(15) . . ?
C50 C51 H51 119.0 . . ?
F7 C52 C50 111.79(16) . . ?
F8 C52 F7 105.60(17) . . ?
F8 C52 C50 113.49(15) . . ?
F9 C52 F7 106.09(17) . . ?
F9 C52 F8 106.68(17) . . ?
F9 C52 C50 112.62(16) . . ?
F10 C53 F12 106.08(16) . . ?
F10 C53 C48 112.51(15) . . ?
F11 C53 F10 105.30(16) . . ?
F11 C53 F12 105.92(17) . . ?
F11 C53 C48 113.13(16) . . ?
F12 C53 C48 113.25(16) . . ?
C55 C54 B1 121.24(14) . . ?
C59 C54 C55 115.73(14) . . ?
C59 C54 B1 122.80(14) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 C54 122.14(15) . . ?
C56 C55 H55 118.9 . . ?
C55 C56 C61 119.38(15) . . ?
C57 C56 C55 121.09(15) . . ?
C57 C56 C61 119.48(14) . . ?
C56 C57 H57 121.1 . . ?
C58 C57 C56 117.83(14) . . ?
C58 C57 H57 121.1 . . ?
C57 C58 C59 121.04(15) . . ?
C57 C58 C60 120.01(14) . . ?
C59 C58 C60 118.95(15) . . ?
C54 C59 C58 122.16(15) . . ?
C54 C59 H59 118.9 . . ?
C58 C59 H59 118.9 . . ?
F15A C60 F14A 106.3(6) . . ?
F15A C60 C58 113.2(5) . . ?
F14A C60 C58 110.5(4) . . ?
F13B C60 C58 113.4(7) . . ?
F14B C60 F13B 103.5(7) . . ?
F14B C60 C58 114.6(4) . . ?
F13A C60 F15A 107.4(7) . . ?
F13A C60 F14A 106.5(7) . . ?
F13A C60 C58 112.5(7) . . ?
F15B C60 F13B 104.9(7) . . ?
F15B C60 F14B 105.0(6) . . ?
F15B C60 C58 114.2(5) . . ?
F16 C61 C56 112.76(14) . . ?
F17 C61 F16 105.28(14) . . ?
F17 C61 F18 106.07(14) . . ?
F17 C61 C56 113.16(14) . . ?
F18 C61 F16 106.21(14) . . ?
F18 C61 C56 112.73(14) . . ?
C63 C62 C67 115.44(15) . . ?
C63 C62 B1 123.11(14) . . ?
C67 C62 B1 121.44(15) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 C62 122.20(16) . . ?
C64 C63 H63 118.9 . . ?
C63 C64 C69 120.06(16) . . ?
C65 C64 C63 121.02(16) . . ?
C65 C64 C69 118.92(16) . . ?
C64 C65 H65 121.1 . . ?
C66 C65 C64 117.76(16) . . ?
C66 C65 H65 121.1 . . ?
C65 C66 C67 121.13(16) . . ?
C65 C66 C68 118.27(16) . . ?
C67 C66 C68 120.60(17) . . ?
C62 C67 H67 118.8 . . ?
C66 C67 C62 122.42(16) . . ?
C66 C67 H67 118.8 . . ?
F19 C68 F20 105.87(16) . . ?
F19 C68 F21 107.17(17) . . ?
F19 C68 C66 113.38(15) . . ?
F20 C68 C66 111.12(16) . . ?
F21 C68 F20 105.41(15) . . ?
F21 C68 C66 113.30(16) . . ?
F22 C69 F23 107.39(16) . . ?
F22 C69 F24 106.40(16) . . ?
F22 C69 C64 112.67(15) . . ?
F23 C69 F24 106.20(15) . . ?
F23 C69 C64 111.89(16) . . ?
F24 C69 C64 111.87(16) . . ?
C38 B1 C62 111.93(13) . . ?
C46 B1 C38 109.37(13) . . ?
C46 B1 C62 105.69(12) . . ?
C54 B1 C38 108.49(12) . . ?
C54 B1 C46 111.94(13) . . ?
C54 B1 C62 109.45(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O2 C1 C2 136.58(14) . . . . ?
P1 O2 C1 C6 -45.4(2) . . . . ?
P1 O3 C25 C24 7.60(17) . . . . ?
P1 O3 C25 C26 -173.52(13) . . . . ?
P1 N2 C23 C18 -43.3(2) . . . . ?
P1 N2 C23 C22 136.73(15) . . . . ?
P1 N2 C24 C25 -10.20(16) . . . . ?
P1 N2 C24 C29 169.00(15) . . . . ?
O1 P1 O2 C1 114.53(13) . . . . ?
O1 P1 O3 C25 -139.02(11) . . . . ?
O1 P1 N2 C23 -29.84(16) . . . . ?
O1 P1 N2 C24 138.03(11) . . . . ?
O2 P1 O3 C25 97.89(11) . . . . ?
O2 P1 N2 C23 97.75(14) . . . . ?
O2 P1 N2 C24 -94.38(11) . . . . ?
O2 C1 C2 C3 -175.54(14) . . . . ?
O2 C1 C2 C11 4.7(2) . . . . ?
O2 C1 C6 N1 -3.7(2) . . . . ?
O2 C1 C6 C5 173.35(15) . . . . ?
O3 P1 O2 C1 -119.18(13) . . . . ?
O3 P1 N2 C23 -154.88(14) . . . . ?
O3 P1 N2 C24 12.99(11) . . . . ?
O3 C25 C26 C27 179.33(15) . . . . ?
O3 C25 C26 C34 -4.4(3) . . . . ?
N1 C18 C19 C20 -178.14(16) . . . . ?
N1 C18 C23 N2 0.5(2) . . . . ?
N1 C18 C23 C22 -179.54(14) . . . . ?
N2 P1 O2 C1 -17.41(14) . . . . ?
N2 P1 O3 C25 -12.05(11) . . . . ?
N2 C24 C25 O3 2.05(19) . . . . ?
N2 C24 C25 C26 -176.84(15) . . . . ?
N2 C24 C29 C28 177.61(16) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C1 C2 C11 C12 -68.8(2) . . . . ?
C1 C2 C11 C13 52.6(2) . . . . ?
C1 C2 C11 C14 171.91(16) . . . . ?
C2 C1 C6 N1 174.31(14) . . . . ?
C2 C1 C6 C5 -8.6(2) . . . . ?
C2 C3 C4 C5 -3.9(2) . . . . ?
C2 C3 C4 C7 178.59(15) . . . . ?
C3 C2 C11 C12 111.45(18) . . . . ?
C3 C2 C11 C13 -127.12(17) . . . . ?
C3 C2 C11 C14 -7.8(2) . . . . ?
C3 C4 C5 C6 2.0(2) . . . . ?
C3 C4 C7 C8 -52.8(2) . . . . ?
C3 C4 C7 C9 -173.22(15) . . . . ?
C3 C4 C7 C10 67.1(2) . . . . ?
C4 C5 C6 N1 -178.73(14) . . . . ?
C4 C5 C6 C1 4.1(2) . . . . ?
C5 C4 C7 C8 129.75(17) . . . . ?
C5 C4 C7 C9 9.4(2) . . . . ?
C5 C4 C7 C10 -110.35(18) . . . . ?
C6 N1 C15 C16 1.3(2) . . . . ?
C6 N1 C15 C17 -179.47(15) . . . . ?
C6 N1 C18 C19 110.66(17) . . . . ?
C6 N1 C18 C23 -67.36(18) . . . . ?
C6 C1 C2 C3 6.4(2) . . . . ?
C6 C1 C2 C11 -173.34(15) . . . . ?
C7 C4 C5 C6 179.52(15) . . . . ?
C11 C2 C3 C4 179.42(15) . . . . ?
C15 N1 C6 C1 -68.7(2) . . . . ?
C15 N1 C6 C5 114.06(18) . . . . ?
C15 N1 C18 C19 -69.4(2) . . . . ?
C15 N1 C18 C23 112.56(18) . . . . ?
C18 N1 C6 C1 111.24(17) . . . . ?
C18 N1 C6 C5 -66.01(19) . . . . ?
C18 N1 C15 C16 -178.62(15) . . . . ?
C18 N1 C15 C17 0.6(2) . . . . ?
C18 C19 C20 C21 -1.8(3) . . . . ?
C19 C18 C23 N2 -177.49(15) . . . . ?
C19 C18 C23 C22 2.5(2) . . . . ?
C19 C20 C21 C22 1.5(3) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C22 C23 N2 177.21(16) . . . . ?
C21 C22 C23 C18 -2.8(2) . . . . ?
C23 N2 C24 C25 158.06(15) . . . . ?
C23 N2 C24 C29 -22.7(3) . . . . ?
C23 C18 C19 C20 -0.2(3) . . . . ?
C24 N2 C23 C18 150.68(16) . . . . ?
C24 N2 C23 C22 -29.3(2) . . . . ?
C24 C25 C26 C27 -1.9(2) . . . . ?
C24 C25 C26 C34 174.31(15) . . . . ?
C25 C24 C29 C28 -3.3(2) . . . . ?
C25 C26 C27 C28 -0.5(2) . . . . ?
C25 C26 C34 C35 -62.7(2) . . . . ?
C25 C26 C34 C36 57.4(2) . . . . ?
C25 C26 C34 C37 178.53(16) . . . . ?
C26 C27 C28 C29 0.9(3) . . . . ?
C26 C27 C28 C30 -178.21(16) . . . . ?
C27 C26 C34 C35 113.18(18) . . . . ?
C27 C26 C34 C36 -126.66(17) . . . . ?
C27 C26 C34 C37 -5.6(2) . . . . ?
C27 C28 C29 C24 1.0(2) . . . . ?
C27 C28 C30 C31 -11.8(3) . . . . ?
C27 C28 C30 C32 -131.3(2) . . . . ?
C27 C28 C30 C33 108.3(2) . . . . ?
C29 C24 C25 O3 -177.22(14) . . . . ?
C29 C24 C25 C26 3.9(3) . . . . ?
C29 C28 C30 C31 169.05(17) . . . . ?
C29 C28 C30 C32 49.6(2) . . . . ?
C29 C28 C30 C33 -70.9(2) . . . . ?
C30 C28 C29 C24 -179.89(16) . . . . ?
C34 C26 C27 C28 -176.69(16) . . . . ?
C38 C39 C40 C41 -1.3(3) . . . . ?
C38 C39 C40 C45 178.93(16) . . . . ?
C39 C38 C43 C42 1.1(2) . . . . ?
C39 C38 B1 C46 -84.00(18) . . . . ?
C39 C38 B1 C54 153.64(15) . . . . ?
C39 C38 B1 C62 32.8(2) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C39 C40 C45 F4 63.7(2) . . . . ?
C39 C40 C45 F5 -174.94(15) . . . . ?
C39 C40 C45 F6 -55.2(2) . . . . ?
C40 C41 C42 C43 1.2(3) . . . . ?
C40 C41 C42 C44 -179.54(16) . . . . ?
C41 C40 C45 F4 -116.06(18) . . . . ?
C41 C40 C45 F5 5.3(2) . . . . ?
C41 C40 C45 F6 125.01(18) . . . . ?
C41 C42 C43 C38 -2.0(3) . . . . ?
C41 C42 C44 F1 -90.9(2) . . . . ?
C41 C42 C44 F2 28.9(2) . . . . ?
C41 C42 C44 F3 150.13(17) . . . . ?
C43 C38 C39 C40 0.5(2) . . . . ?
C43 C38 B1 C46 91.18(18) . . . . ?
C43 C38 B1 C54 -31.2(2) . . . . ?
C43 C38 B1 C62 -152.04(15) . . . . ?
C43 C42 C44 F1 88.4(2) . . . . ?
C43 C42 C44 F2 -151.85(17) . . . . ?
C43 C42 C44 F3 -30.6(2) . . . . ?
C44 C42 C43 C38 178.76(16) . . . . ?
C45 C40 C41 C42 -179.83(16) . . . . ?
C46 C47 C48 C49 -1.7(3) . . . . ?
C46 C47 C48 C53 178.69(15) . . . . ?
C47 C46 C51 C50 -2.4(2) . . . . ?
C47 C46 B1 C38 -154.61(14) . . . . ?
C47 C46 B1 C54 -34.3(2) . . . . ?
C47 C46 B1 C62 84.73(17) . . . . ?
C47 C48 C49 C50 -0.2(2) . . . . ?
C47 C48 C53 F10 -134.90(17) . . . . ?
C47 C48 C53 F11 105.9(2) . . . . ?
C47 C48 C53 F12 -14.6(2) . . . . ?
C48 C49 C50 C51 0.6(3) . . . . ?
C48 C49 C50 C52 179.20(16) . . . . ?
C49 C48 C53 F10 45.5(2) . . . . ?
C49 C48 C53 F11 -73.7(2) . . . . ?
C49 C48 C53 F12 165.76(16) . . . . ?
C49 C50 C51 C46 0.7(3) . . . . ?
C49 C50 C52 F7 -58.0(2) . . . . ?
C49 C50 C52 F8 -177.36(17) . . . . ?
C49 C50 C52 F9 61.3(2) . . . . ?
C51 C46 C47 C48 2.9(2) . . . . ?
C51 C46 B1 C38 36.1(2) . . . . ?
C51 C46 B1 C54 156.32(14) . . . . ?
C51 C46 B1 C62 -84.60(17) . . . . ?
C51 C50 C52 F7 120.55(19) . . . . ?
C51 C50 C52 F8 1.2(3) . . . . ?
C51 C50 C52 F9 -120.12(19) . . . . ?
C52 C50 C51 C46 -177.80(16) . . . . ?
C53 C48 C49 C50 179.46(16) . . . . ?
C54 C55 C56 C57 -1.2(2) . . . . ?
C54 C55 C56 C61 176.16(14) . . . . ?
C55 C54 C59 C58 -1.3(2) . . . . ?
C55 C54 B1 C38 76.96(18) . . . . ?
C55 C54 B1 C46 -43.82(19) . . . . ?
C55 C54 B1 C62 -160.65(14) . . . . ?
C55 C56 C57 C58 -0.3(2) . . . . ?
C55 C56 C61 F16 -87.33(19) . . . . ?
C55 C56 C61 F17 32.0(2) . . . . ?
C55 C56 C61 F18 152.40(15) . . . . ?
C56 C57 C58 C59 1.0(2) . . . . ?
C56 C57 C58 C60 -179.00(15) . . . . ?
C57 C56 C61 F16 90.09(19) . . . . ?
C57 C56 C61 F17 -150.55(15) . . . . ?
C57 C56 C61 F18 -30.2(2) . . . . ?
C57 C58 C59 C54 -0.1(2) . . . . ?
C57 C58 C60 F15A 12.3(7) . . . . ?
C57 C58 C60 F14A 131.3(7) . . . . ?
C57 C58 C60 F13B -129.5(7) . . . . ?
C57 C58 C60 F14B 111.9(6) . . . . ?
C57 C58 C60 F13A -109.7(8) . . . . ?
C57 C58 C60 F15B -9.4(8) . . . . ?
C59 C54 C55 C56 2.0(2) . . . . ?
C59 C54 B1 C38 -97.27(17) . . . . ?
C59 C54 B1 C46 141.95(15) . . . . ?
C59 C54 B1 C62 25.1(2) . . . . ?
C59 C58 C60 F15A -167.7(7) . . . . ?
C59 C58 C60 F14A -48.7(7) . . . . ?
C59 C58 C60 F13B 50.5(7) . . . . ?
C59 C58 C60 F14B -68.1(6) . . . . ?
C59 C58 C60 F13A 70.3(8) . . . . ?
C59 C58 C60 F15B 170.7(8) . . . . ?
C60 C58 C59 C54 179.87(15) . . . . ?
C61 C56 C57 C58 -177.71(14) . . . . ?
C62 C63 C64 C65 -1.2(3) . . . . ?
C62 C63 C64 C69 178.91(15) . . . . ?
C63 C62 C67 C66 -0.5(2) . . . . ?
C63 C62 B1 C38 32.4(2) . . . . ?
C63 C62 B1 C46 151.40(14) . . . . ?
C63 C62 B1 C54 -87.88(17) . . . . ?
C63 C64 C65 C66 -0.3(2) . . . . ?
C63 C64 C69 F22 -25.0(2) . . . . ?
C63 C64 C69 F23 -146.16(17) . . . . ?
C63 C64 C69 F24 94.8(2) . . . . ?
C64 C65 C66 C67 1.3(3) . . . . ?
C64 C65 C66 C68 -178.78(16) . . . . ?
C65 C64 C69 F22 155.04(16) . . . . ?
C65 C64 C69 F23 33.9(2) . . . . ?
C65 C64 C69 F24 -85.1(2) . . . . ?
C65 C66 C67 C62 -0.9(3) . . . . ?
C65 C66 C68 F19 -178.80(17) . . . . ?
C65 C66 C68 F20 62.1(2) . . . . ?
C65 C66 C68 F21 -56.4(2) . . . . ?
C67 C62 C63 C64 1.5(2) . . . . ?
C67 C62 B1 C38 -148.41(14) . . . . ?
C67 C62 B1 C46 -29.43(19) . . . . ?
C67 C62 B1 C54 91.28(17) . . . . ?
C67 C66 C68 F19 1.1(3) . . . . ?
C67 C66 C68 F20 -118.02(18) . . . . ?
C67 C66 C68 F21 123.52(18) . . . . ?
C68 C66 C67 C62 179.19(16) . . . . ?
C69 C64 C65 C66 179.61(16) . . . . ?
B1 C38 C39 C40 176.05(15) . . . . ?
B1 C38 C43 C42 -174.42(16) . . . . ?
B1 C46 C47 C48 -167.05(15) . . . . ?
B1 C46 C51 C50 167.48(15) . . . . ?
B1 C54 C55 C56 -172.62(14) . . . . ?
B1 C54 C59 C58 173.19(14) . . . . ?
B1 C62 C63 C64 -179.26(14) . . . . ?
B1 C62 C67 C66 -179.74(15) . . . . ?

####################################################################### 
# 
# 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_1870_sk_0m
_database_code_depnum_ccdc_archive 'CCDC 2353323'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-16

loop_
_audit_author_email
skarnbr@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '
_diffrn_source_power             0.07
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C149 H136 B2 F48 N4 O6 P2'
_chemical_formula_moiety         '2(C39 H52 N2 O3 P), 2(C32 H12 B F24), C7 H8'
_exptl_crystal_colour_primary    colourless
_chemical_formula_weight         3074.17
_chemical_melting_point          ?
_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. Restrained distances
 C72-C73
 1.51 with sigma of 0.02
 C73-C74 = C73-C78 = C75-C76
 1.39 with sigma of 0.02
 C74-C75 = C76-C77 = C77-C78
 1.38 with sigma of 0.02
 C73-C75
 2.42 with sigma of 0.04
 C74-C76
 2.39 with sigma of 0.04
 C73-C77
 2.41 with sigma of 0.04
 C75-C77 = C76-C78
 2.4 with sigma of 0.04
 C72-C74 = C72-C78
 2.52 with sigma of 0.04
 F13A-F15A \\sim F13B-F15B
 with sigma of 0.04
 F15A-C62A \\sim F15B-C62B
 with sigma of 0.02
 F7A-C54 \\sim F7B-C54
 with sigma of 0.02
 C60-F15A \\sim C60-F15B
 with sigma of 0.04
 F14A-F15A \\sim F14B-F15B
 with sigma of 0.04
 F9A-C54 \\sim F9B-C54
 with sigma of 0.02
 F8A-C54 \\sim F8B-C54
 with sigma of 0.02
 F8C-C54 \\sim F8A-C54
 with sigma of 0.02
 F7C-C54 \\sim F7A-C54
 with sigma of 0.02
 F9C-C54 \\sim F9A-C54
 with sigma of 0.02
 F7A-F8A \\sim F7B-F8B
 with sigma of 0.02
 F8A-F9A \\sim F8B-F9B
 with sigma of 0.02
 F9A-F7A \\sim F9B-F7B
 with sigma of 0.02
 F7A-F8A \\sim F7C-F8C
 with sigma of 0.02
 F8A-F9A \\sim F8C-F9C
 with sigma of 0.02
 F9A-F7A \\sim F9C-F7C
 with sigma of 0.02
 F7C-F8C \\sim F7B-F8B
 with sigma of 0.02
 F8C-F9C \\sim F8B-F9B
 with sigma of 0.02
 F9C-F7C \\sim F9B-F7B
 with sigma of 0.02
 C73-C74 \\sim C74-C75 \\sim C75-C76 \\sim C76-C77 \\sim C77-C78 \\sim C78-C73
 with sigma of 0.02
 C73-C77 \\sim C73-C75 \\sim C78-C76 \\sim C74-C78 \\sim C75-C77 \\sim C74-C76
 with sigma of 0.04
 C72-C78 \\sim C72-C74
 with sigma of 0.04
 C63-F17A \\sim C63-F17B
 with sigma of 0.02
 F16A-C63 \\sim F16B-C63
 with sigma of 0.02
 F18A-C63 \\sim F18B-C63
 with sigma of 0.02
 F13A-C62A \\sim F13B-C62B
 with sigma of 0.02
 C60-C62A \\sim C60-C62B
 with sigma of 0.02
 F13A-C60 \\sim F13B-C60
 with sigma of 0.04
 F14A-C62A \\sim F14B-C62B
 with sigma of 0.02
 F14A-F13A \\sim F14B-F13B
 with sigma of 0.04
 F14A-C60 \\sim F14B-C60
 with sigma of 0.04
 F2A-C46 \\sim F1B-C46
 with sigma of 0.02
 F3A-C46 \\sim F2B-C46
 with sigma of 0.02
 F1A-C46 \\sim F3B-C46
 with sigma of 0.02
 F11A-F12 \\sim F11B-F12
 with sigma of 0.04
 F11A-C50 \\sim F11B-C50
 with sigma of 0.04
 F10A-F12 \\sim F10B-F12
 with sigma of 0.04
 F11A-C55A \\sim F11B-C55B
 with sigma of 0.02
 F10A-C55A \\sim F10B-C55B
 with sigma of 0.02
 F10A-F11A \\sim F10B-F11B
 with sigma of 0.04
 F10A-C50 \\sim F10B-C50
 with sigma of 0.04
 F12-C55A \\sim F12-C55B
 with sigma of 0.02
 C50-C55A \\sim C50-C55B
 with sigma of 0.02
 F21A-C68 \\sim F21B-C68
 with sigma of 0.04
 F19-F21A \\sim F19-F21B
 with sigma of 0.04
 F20A-C68 \\sim F20B-C68
 with sigma of 0.04
 F20A-C70A \\sim F20B-C70B
 with sigma of 0.02
 F19-F20A \\sim F19-F20B
 with sigma of 0.04
 F21A-C70A \\sim F21B-C70B
 with sigma of 0.02
 F20A-F21A \\sim F20B-F21B
 with sigma of 0.04
 F19-C70A \\sim F19-C70B
 with sigma of 0.02
 C68-C70A \\sim C68-C70B
 with sigma of 0.02
3. Restrained planarity
 C72, C73, C74, C75, C76, C77, C78
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C55A \\sim C55B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C70A \\sim C70B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
5. Rigid body (RIGU) restrains
 F10A, F11A, F12, C55A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 F7A, F8A, F9A, C54
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 F7C, F8C, F9C, C54
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 F7B, F8B, F9B, C54
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C72, C73, C74, C75, C76, C77, C78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4B, F5B, F6B, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F4C, F5C, F6C, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F4A, F5A, F6A, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1B, F2B, F3B, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1A, F2A, F3A, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1C, F2C, F3C, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F16A, F17A, F18A, C63
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 F16B, F17B, F18B, C63
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 F13B, F14B, F15B, C62B
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.001
 F10B, F11B, C55B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F10A, F11A, C55A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F20B, F21B, C70B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F20A, F21A, C70A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(F4A)+Sof(F5A)+Sof(F6A)]+1*[Sof(F4C)+Sof(F5C)+Sof(F6C)]+1*[Sof(F4B)+
 Sof(F5B)+Sof(F6B)]=1 with esd of 0.00001
 1*[Sof(F7A)+Sof(F8A)+Sof(F9A)]+1*[Sof(F7C)+Sof(F8C)+Sof(F9C)]+1*[Sof(F7B)+
 Sof(F8B)+Sof(F9B)]=1 with esd of 0.00001
 1*[Sof(F1A)+Sof(F2A)+Sof(F3A)]+1*[Sof(F1B)+Sof(F2B)+Sof(F3B)]+1*[Sof(F1C)+
 Sof(F2C)+Sof(F3C)]=1 with esd of 0.00001
 Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(1)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=FVAR(1)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(C62B)=1-FVAR(2)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(C62A)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(3)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(4)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(5)
 Sof(F4C)=Sof(F5C)=Sof(F6C)=FVAR(6)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=FVAR(7)
 Sof(F7C)=Sof(F8C)=Sof(F9C)=FVAR(8)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=FVAR(9)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(10)
 Sof(F1C)=Sof(F2C)=Sof(F3C)=FVAR(11)
 Fixed Sof: F10A(0.5) F10B(0.5) F11A(0.5) F11B(0.5) F20A(0.5) F20B(0.5)
 F21A(0.5) F21B(0.5) C55A(0.5) C55B(0.5) C70A(0.5) C70B(0.5) C72(0.5) H72A(0.5)
 H72B(0.5) H72C(0.5) C73(0.5) C74(0.5) H74(0.5) C75(0.5) H75(0.5) C76(0.5)
 H76(0.5) C77(0.5) H77(0.5) C78(0.5) H78(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C21(H21), C22(H22), C23(H23), C24(H24), C29(H29), C31(H31),
 C41(H41), C43(H43), C45(H45), C49(H49), C51(H51), C53(H53), C57(H57), C59(H59),
  C61(H61), C65(H65), C67(H67), C69(H69), C74(H74), C75(H75), C76(H76),
 C77(H77), C78(H78)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C72(H72A,H72B,H72C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.6399(13)
_cell_length_b                   16.8477(13)
_cell_length_c                   19.2953(16)
_cell_angle_alpha                115.857(3)
_cell_angle_beta                 102.316(2)
_cell_angle_gamma                98.273(2)
_cell_volume                     3754.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.171
_cell_measurement_theta_max      31.559
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 'Crystallized from toluene.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             1578
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.271
_vrf_PLAT213_mo_1870_sk_0m       
;PROBLEM: Atom F15A            has ADP max/min Ratio .....        4.2 prolat
RESPONSE: High ADP max/min ratio due to strong torsional vibration within the
trifluoromethyl group of the borate anion.
;
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7879
_exptl_absorpt_correction_T_max  0.8135
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1324 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.9685.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            150191
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         31.591
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25097
_reflns_number_gt                19942
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-15 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
'most of the CF3 groups, if not all on the BArF anion exhibit rotational disorder. Some were split on two, some on three positions, where it lead to a better model. The residuals indicate further, more minor, disorder there, but this was not modelled further, as the occupancz variables already converge very poorly during refinement.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+2.5423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         25097
_refine_ls_number_parameters     1285
_refine_ls_number_restraints     464
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
B B 0.0013 0.0007 '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'

_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_
_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 -0.97087(2) -0.60726(2) -0.41377(2) 0.01300(6) Uani 1 1 d . . . . .
O1 O -0.95984(7) -0.55312(6) -0.45453(5) 0.01767(16) Uani 1 1 d . . . . .
O2 O -0.86114(7) -0.60762(6) -0.36419(5) 0.01554(15) Uani 1 1 d . . . . .
O3 O -1.03001(7) -0.71292(6) -0.47116(5) 0.01563(15) Uani 1 1 d . . . . .
N1 N -0.87645(7) -0.42755(6) -0.27446(6) 0.01284(16) Uani 1 1 d . . . . .
N2 N -1.04290(8) -0.58624(7) -0.35098(6) 0.01571(18) Uani 1 1 d . . . . .
C1 C -0.81747(9) -0.56170(8) -0.28023(7) 0.01358(19) Uani 1 1 d . . . . .
C2 C -0.76331(9) -0.60423(8) -0.24226(7) 0.0158(2) Uani 1 1 d . . . . .
C3 C -0.71821(10) -0.55229(8) -0.15827(7) 0.0185(2) Uani 1 1 d . . . . .
H3 H -0.679796 -0.578936 -0.131278 0.022 Uiso 1 1 calc R U . . .
C4 C -0.72558(10) -0.46378(8) -0.11106(7) 0.0170(2) Uani 1 1 d . . . . .
C5 C -0.78020(9) -0.42428(8) -0.15086(7) 0.0154(2) Uani 1 1 d . . . . .
H5 H -0.787744 -0.364603 -0.121099 0.018 Uiso 1 1 calc R U . . .
C6 C -0.82366(9) -0.47294(8) -0.23463(7) 0.01346(19) Uani 1 1 d . . . . .
C7 C -0.67151(11) -0.41164(9) -0.01941(8) 0.0216(2) Uani 1 1 d . . . . .
C8 C -0.68784(17) -0.47423(12) 0.01796(9) 0.0374(4) Uani 1 1 d . . . . .
H8A H -0.762626 -0.498322 0.006492 0.056 Uiso 1 1 calc R U . . .
H8B H -0.654114 -0.439218 0.076693 0.056 Uiso 1 1 calc R U . . .
H8C H -0.657243 -0.525191 -0.005402 0.056 Uiso 1 1 calc R U . . .
C9 C -0.71386(16) -0.32989(12) 0.02260(9) 0.0370(4) Uani 1 1 d . . . . .
H9A H -0.682379 -0.301500 0.081407 0.056 Uiso 1 1 calc R U . . .
H9B H -0.789702 -0.350879 0.008611 0.056 Uiso 1 1 calc R U . . .
H9C H -0.696615 -0.284933 0.004676 0.056 Uiso 1 1 calc R U . . .
C10 C -0.55475(14) -0.37749(15) -0.00454(10) 0.0415(4) Uani 1 1 d . . . . .
H10A H -0.527470 -0.429794 -0.031207 0.062 Uiso 1 1 calc R U . . .
H10B H -0.518221 -0.345119 0.053819 0.062 Uiso 1 1 calc R U . . .
H10C H -0.543876 -0.335699 -0.026709 0.062 Uiso 1 1 calc R U . . .
C11 C -0.75877(10) -0.70406(8) -0.28849(8) 0.0196(2) Uani 1 1 d . . . . .
C12 C -0.72110(14) -0.72308(10) -0.36246(9) 0.0291(3) Uani 1 1 d . . . . .
H12A H -0.652353 -0.681051 -0.345041 0.044 Uiso 1 1 calc R U . . .
H12B H -0.770603 -0.713901 -0.401442 0.044 Uiso 1 1 calc R U . . .
H12C H -0.716325 -0.786403 -0.388042 0.044 Uiso 1 1 calc R U . . .
C13 C -0.86886(12) -0.76632(10) -0.31479(11) 0.0325(3) Uani 1 1 d . . . . .
H13A H -0.917295 -0.754434 -0.352285 0.049 Uiso 1 1 calc R U . . .
H13B H -0.891602 -0.753542 -0.267014 0.049 Uiso 1 1 calc R U . . .
H13C H -0.867777 -0.830599 -0.341810 0.049 Uiso 1 1 calc R U . . .
C14 C -0.68363(13) -0.72872(10) -0.23420(9) 0.0282(3) Uani 1 1 d . . . . .
H14A H -0.708222 -0.722932 -0.188499 0.042 Uiso 1 1 calc R U . . .
H14B H -0.613846 -0.687053 -0.213766 0.042 Uiso 1 1 calc R U . . .
H14C H -0.680923 -0.791892 -0.265752 0.042 Uiso 1 1 calc R U . . .
C15 C -0.82981(9) -0.39140(7) -0.31028(7) 0.01402(19) Uani 1 1 d . . . . .
C16 C -0.72127(9) -0.39236(8) -0.31224(8) 0.0170(2) Uani 1 1 d . . . . .
H16A H -0.716970 -0.455568 -0.344460 0.020 Uiso 1 1 calc R U . . .
H16B H -0.672217 -0.365122 -0.256819 0.020 Uiso 1 1 calc R U . . .
C17 C -0.69750(10) -0.33392(9) -0.35257(8) 0.0196(2) Uani 1 1 d . . . . .
H17A H -0.667364 -0.268395 -0.311851 0.024 Uiso 1 1 calc R U . . .
H17B H -0.648792 -0.354803 -0.383743 0.024 Uiso 1 1 calc R U . . .
C18 C -0.80503(10) -0.34999(9) -0.40865(8) 0.0194(2) Uani 1 1 d . . . . .
H18A H -0.825741 -0.410027 -0.458435 0.023 Uiso 1 1 calc R U . . .
H18B H -0.805933 -0.301065 -0.423939 0.023 Uiso 1 1 calc R U . . .
C19 C -0.87698(10) -0.34764(8) -0.35670(7) 0.0168(2) Uani 1 1 d . . . . .
H19A H -0.875986 -0.284006 -0.320052 0.020 Uiso 1 1 calc R U . . .
H19B H -0.949575 -0.383085 -0.390920 0.020 Uiso 1 1 calc R U . . .
C20 C -0.97940(9) -0.42034(8) -0.26847(7) 0.01474(19) Uani 1 1 d . . . . .
C21 C -0.99369(10) -0.33472(8) -0.22368(7) 0.0176(2) Uani 1 1 d . . . . .
H21 H -0.937249 -0.281138 -0.198883 0.021 Uiso 1 1 calc R U . . .
C22 C -1.09151(10) -0.32841(9) -0.21560(8) 0.0220(2) Uani 1 1 d . . . . .
H22 H -1.102419 -0.270443 -0.184785 0.026 Uiso 1 1 calc R U . . .
C23 C -1.17317(10) -0.40746(9) -0.25292(9) 0.0232(2) Uani 1 1 d . . . . .
H23 H -1.239941 -0.402960 -0.247232 0.028 Uiso 1 1 calc R U . . .
C24 C -1.15925(10) -0.49313(9) -0.29847(8) 0.0205(2) Uani 1 1 d . . . . .
H24 H -1.216363 -0.546346 -0.324370 0.025 Uiso 1 1 calc R U . . .
C25 C -1.06102(9) -0.50051(8) -0.30592(7) 0.0156(2) Uani 1 1 d . . . . .
C26 C -1.10116(10) -0.67216(8) -0.36463(7) 0.0172(2) Uani 1 1 d . . . . .
C27 C -1.09459(9) -0.74345(8) -0.43446(7) 0.0161(2) Uani 1 1 d . . . . .
C28 C -1.14691(10) -0.83431(8) -0.46469(8) 0.0190(2) Uani 1 1 d . . . . .
C29 C -1.20224(12) -0.84961(9) -0.41625(9) 0.0255(3) Uani 1 1 d . . . . .
H29 H -1.238936 -0.910800 -0.433830 0.031 Uiso 1 1 calc R U . . .
C30 C -1.20687(13) -0.78045(10) -0.34359(9) 0.0268(3) Uani 1 1 d . . . . .
C31 C -1.15493(11) -0.68966(9) -0.31741(8) 0.0227(2) Uani 1 1 d . . . . .
H31 H -1.156564 -0.641211 -0.268381 0.027 Uiso 1 1 calc R U . . .
C32 C -1.26482(16) -0.80363(12) -0.29168(10) 0.0384(4) Uani 1 1 d . . . . .
C33 C -1.3173(2) -0.72931(19) -0.25084(16) 0.0614(7) Uani 1 1 d . . . . .
H33A H -1.359608 -0.717795 -0.291591 0.092 Uiso 1 1 calc R U . . .
H33B H -1.263923 -0.672817 -0.209820 0.092 Uiso 1 1 calc R U . . .
H33C H -1.362096 -0.749712 -0.224935 0.092 Uiso 1 1 calc R U . . .
C34 C -1.3518(3) -0.8924(2) -0.34353(17) 0.1028(16) Uani 1 1 d . . . . .
H34A H -1.321416 -0.944452 -0.361235 0.154 Uiso 1 1 calc R U . . .
H34B H -1.393331 -0.891186 -0.391039 0.154 Uiso 1 1 calc R U . . .
H34C H -1.396515 -0.898706 -0.311641 0.154 Uiso 1 1 calc R U . . .
C35 C -1.1883(3) -0.8101(3) -0.2273(2) 0.0906(12) Uani 1 1 d . . . . .
H35A H -1.135887 -0.751044 -0.192471 0.136 Uiso 1 1 calc R U . . .
H35B H -1.154039 -0.857519 -0.252720 0.136 Uiso 1 1 calc R U . . .
H35C H -1.224955 -0.826013 -0.194725 0.136 Uiso 1 1 calc R U . . .
C36 C -1.14567(11) -0.91052(8) -0.54529(8) 0.0209(2) Uani 1 1 d . . . . .
C37 C -1.18825(12) -0.88930(9) -0.61425(8) 0.0236(2) Uani 1 1 d . . . . .
H37A H -1.141888 -0.833125 -0.605032 0.035 Uiso 1 1 calc R U . . .
H37B H -1.258122 -0.881009 -0.615357 0.035 Uiso 1 1 calc R U . . .
H37C H -1.191805 -0.940302 -0.666155 0.035 Uiso 1 1 calc R U . . .
C38 C -1.03356(12) -0.91812(10) -0.54010(9) 0.0270(3) Uani 1 1 d . . . . .
H38A H -1.005713 -0.928990 -0.494783 0.041 Uiso 1 1 calc R U . . .
H38B H -0.989961 -0.861038 -0.531515 0.041 Uiso 1 1 calc R U . . .
H38C H -1.033583 -0.969183 -0.590702 0.041 Uiso 1 1 calc R U . . .
C39 C -1.21473(14) -1.00320(9) -0.56598(10) 0.0318(3) Uani 1 1 d . . . . .
H39A H -1.286256 -0.998989 -0.568820 0.048 Uiso 1 1 calc R U . . .
H39B H -1.187976 -1.019336 -0.523916 0.048 Uiso 1 1 calc R U . . .
H39C H -1.214027 -1.050418 -0.618392 0.048 Uiso 1 1 calc R U . . .
F1A F -0.5451(10) -0.1606(7) -0.4927(8) 0.077(3) Uani 0.240(3) 1 d D . P A 1
F1B F -0.5717(6) -0.1514(3) -0.4661(4) 0.0547(13) Uani 0.585(3) 1 d D . P A 2
F1C F -0.598(2) -0.1681(13) -0.4584(13) 0.068(5) Uani 0.175(3) 1 d . . P A 3
F2A F -0.6641(9) -0.2486(10) -0.4833(7) 0.061(3) Uani 0.240(3) 1 d D . P A 1
F2B F -0.6728(3) -0.2853(4) -0.5094(3) 0.0621(14) Uani 0.585(3) 1 d D . P A 2
F2C F -0.6507(11) -0.2977(10) -0.5441(10) 0.082(4) Uani 0.175(3) 1 d . . P A 3
F3A F -0.6049(11) -0.3003(9) -0.5804(6) 0.053(3) Uani 0.240(3) 1 d D . P A 1
F3B F -0.5719(5) -0.2679(4) -0.5744(2) 0.0630(16) Uani 0.585(3) 1 d D . P A 2
F3C F -0.5247(12) -0.2142(15) -0.5491(10) 0.080(4) Uani 0.175(3) 1 d . . P A 3
F4A F -0.3939(7) -0.4904(6) -0.5592(3) 0.061(2) Uani 0.420(3) 1 d . . P B 1
F4B F -0.3142(13) -0.4368(11) -0.5475(5) 0.084(4) Uani 0.229(3) 1 d . . P B 2
F4C F -0.2651(5) -0.4058(5) -0.5158(5) 0.0539(16) Uani 0.351(3) 1 d . . P B 3
F5A F -0.2431(5) -0.4070(5) -0.4809(5) 0.0705(16) Uani 0.420(3) 1 d . . P B 1
F5B F -0.2110(6) -0.3934(6) -0.4321(5) 0.062(2) Uani 0.229(3) 1 d . . P B 2
F5C F -0.4099(7) -0.5023(6) -0.5498(5) 0.0488(17) Uani 0.351(3) 1 d . . P B 3
F6A F -0.3353(6) -0.4862(4) -0.4445(4) 0.0455(11) Uani 0.420(3) 1 d . . P B 1
F6B F -0.3457(13) -0.4938(9) -0.4706(9) 0.082(4) Uani 0.229(3) 1 d . . P B 2
F6C F -0.2917(8) -0.4623(7) -0.4411(5) 0.082(3) Uani 0.351(3) 1 d . . P B 3
F7A F -0.5744(3) 0.0578(3) -0.2649(2) 0.0420(6) Uani 0.446(3) 1 d D . P C 1
F7B F -0.5514(4) 0.0493(4) -0.2769(3) 0.0447(9) Uani 0.308(3) 1 d D . P C 2
F7C F -0.6067(4) 0.0661(3) -0.2445(4) 0.0458(7) Uani 0.246(3) 1 d D . P C 3
F8A F -0.4332(3) 0.1356(5) -0.1661(3) 0.0443(7) Uani 0.446(3) 1 d D . P C 1
F8B F -0.4645(4) 0.1484(3) -0.1559(4) 0.0544(9) Uani 0.308(3) 1 d D . P C 2
F8C F -0.4458(5) 0.1332(8) -0.1826(5) 0.0437(10) Uani 0.246(3) 1 d D . P C 3
F9A F -0.5851(4) 0.1360(3) -0.1454(3) 0.0505(6) Uani 0.446(3) 1 d D . P C 1
F9B F -0.6344(4) 0.0983(4) -0.1924(4) 0.0501(8) Uani 0.308(3) 1 d D . P C 2
F9C F -0.5460(5) 0.1512(4) -0.1126(4) 0.0419(8) Uani 0.246(3) 1 d D . P C 3
F10A F -0.7128(3) -0.0701(2) -0.0609(2) 0.0410(5) Uani 0.5 1 d D . P D 1
F10B F -0.6808(2) -0.0728(2) -0.03454(16) 0.0424(7) Uani 0.5 1 d D . P E 2
F11A F -0.6111(3) -0.1453(3) -0.0338(2) 0.0438(6) Uani 0.5 1 d D . P D 1
F11B F -0.6097(3) -0.1818(3) -0.0525(2) 0.0568(11) Uani 0.5 1 d D . P E 2
F12 F -0.73591(9) -0.20486(8) -0.14657(7) 0.0466(3) Uani 1 1 d D . . . .
F13A F -0.1061(7) 0.1784(3) 0.0062(3) 0.0876(19) Uani 0.466(8) 1 d D . P F 1
F13B F -0.1627(3) 0.17547(19) -0.00163(19) 0.0449(8) Uani 0.534(8) 1 d D . P F
2
F14A F -0.0994(5) 0.0925(5) 0.0610(3) 0.0587(15) Uani 0.466(8) 1 d D . P F 1
F14B F -0.0749(5) 0.1184(3) 0.0584(3) 0.0485(10) Uani 0.534(8) 1 d D . P F 2
F15A F 0.0342(2) 0.1413(5) 0.0386(3) 0.093(3) Uani 0.466(8) 1 d D . P F 1
F15B F -0.0003(3) 0.1912(2) 0.0089(2) 0.0754(17) Uani 0.534(8) 1 d D . P F 2
F16A F 0.05298(19) -0.01364(13) -0.24850(15) 0.0713(6) Uani 0.764(3) 1 d D . P
G 1
F16B F 0.1019(4) -0.0325(5) -0.1995(4) 0.0633(12) Uani 0.236(3) 1 d D . P G 2
F17A F 0.0831(2) -0.1104(2) -0.21224(17) 0.0884(8) Uani 0.764(3) 1 d D . P G 1
F17B F 0.0120(5) -0.1641(4) -0.2661(4) 0.0545(10) Uani 0.236(3) 1 d D . P G 2
F18A F -0.03606(16) -0.1507(2) -0.31979(13) 0.0886(8) Uani 0.764(3) 1 d D . P G
1
F18B F -0.0260(5) -0.0790(6) -0.3107(4) 0.0650(12) Uani 0.236(3) 1 d D . P G 2
F19 F -0.22186(11) -0.14198(8) 0.06894(6) 0.0500(3) Uani 1 1 d D . . . .
F20A F -0.3031(4) -0.2651(5) 0.0611(4) 0.0414(9) Uani 0.5 1 d D . P H 1
F20B F -0.2761(6) -0.2728(6) 0.0604(4) 0.091(3) Uani 0.5 1 d D . P I 2
F21A F -0.1580(5) -0.2615(6) 0.0387(5) 0.062(2) Uani 0.5 1 d D . P H 1
F21B F -0.1361(5) -0.2343(6) 0.0380(5) 0.0690(19) Uani 0.5 1 d D . P I 2
F22 F -0.56449(8) -0.50592(7) -0.28227(8) 0.0439(3) Uani 1 1 d . . . . .
F23 F -0.47937(10) -0.53728(7) -0.19512(7) 0.0436(3) Uani 1 1 d . . . . .
F24 F -0.42216(10) -0.54075(7) -0.29129(8) 0.0478(3) Uani 1 1 d . . . . .
C40 C -0.39473(9) -0.23383(8) -0.31679(7) 0.0171(2) Uani 1 1 d . . . . .
C41 C -0.35218(11) -0.30529(9) -0.35754(8) 0.0213(2) Uani 1 1 d . . . . .
H41 H -0.302686 -0.321197 -0.326657 0.026 Uiso 1 1 calc R U . . .
C42 C -0.38021(13) -0.35358(10) -0.44175(9) 0.0272(3) Uani 1 1 d . . . . .
C43 C -0.45127(13) -0.33290(11) -0.48961(8) 0.0285(3) Uani 1 1 d . . . . .
H43 H -0.469878 -0.365557 -0.547021 0.034 Uiso 1 1 calc R U . . .
C44 C -0.49422(12) -0.26294(10) -0.45083(8) 0.0251(3) Uani 1 1 d . . . . .
C45 C -0.46691(10) -0.21475(9) -0.36649(8) 0.0208(2) Uani 1 1 d . . . . .
H45 H -0.498505 -0.167370 -0.342076 0.025 Uiso 1 1 calc R U . . .
C46 C -0.57492(15) -0.24091(14) -0.50025(10) 0.0371(3) Uani 1 1 d D . . . .
C47 C -0.33333(18) -0.42991(14) -0.48186(11) 0.0425(4) Uani 1 1 d . . . . .
C48 C -0.44198(9) -0.12010(8) -0.18615(7) 0.0172(2) Uani 1 1 d . . . . .
C49 C -0.51081(10) -0.14700(9) -0.15090(7) 0.0187(2) Uani 1 1 d . . . . .
H49 H -0.506946 -0.198312 -0.142778 0.022 Uiso 1 1 calc R U . . .
C50 C -0.58476(10) -0.10064(9) -0.12743(8) 0.0221(2) Uani 1 1 d D . . . .
C51 C -0.59459(12) -0.02610(10) -0.13870(10) 0.0278(3) Uani 1 1 d . . . . .
H51 H -0.645907 0.004602 -0.123551 0.033 Uiso 1 1 calc R U . . .
C52 C -0.52661(12) 0.00224(9) -0.17301(10) 0.0280(3) Uani 1 1 d . . . . .
C53 C -0.45171(11) -0.04301(9) -0.19536(9) 0.0228(2) Uani 1 1 d . . . . .
H53 H -0.405594 -0.021085 -0.217585 0.027 Uiso 1 1 calc R U . . .
C54 C -0.53446(15) 0.08208(11) -0.18703(13) 0.0392(3) Uani 1 1 d D . . . .
C55A C -0.6599(5) -0.1308(5) -0.0918(4) 0.0258(4) Uani 0.5 1 d D U P D 1
C55B C -0.6533(5) -0.1370(5) -0.0906(5) 0.0288(7) Uani 0.5 1 d D U P E 2
C56 C -0.24180(10) -0.10369(9) -0.18419(8) 0.0204(2) Uani 1 1 d . . . . .
C57 C -0.16857(10) -0.12088(9) -0.22656(8) 0.0222(2) Uani 1 1 d . . . . .
H57 H -0.187489 -0.174706 -0.277529 0.027 Uiso 1 1 calc R U . . .
C58 C -0.06939(12) -0.06176(11) -0.19639(9) 0.0301(3) Uani 1 1 d . . . . .
C59 C -0.03853(13) 0.01874(14) -0.12290(11) 0.0442(5) Uani 1 1 d . . . . .
H59 H 0.029030 0.059424 -0.102600 0.053 Uiso 1 1 calc R U . . .
C60 C -0.10951(14) 0.03768(14) -0.08029(11) 0.0459(5) Uani 1 1 d D . . . .
C61 C -0.20891(12) -0.02226(11) -0.11026(9) 0.0319(3) Uani 1 1 d . . . . .
H61 H -0.255711 -0.007248 -0.079436 0.038 Uiso 1 1 calc R U . . .
C62A C -0.0698(4) 0.1107(5) 0.0066(3) 0.0430(15) Uani 0.466(8) 1 d D . P F 1
C62B C -0.0885(4) 0.1329(3) -0.0058(3) 0.0323(8) Uani 0.534(8) 1 d D . P F 2
C63 C 0.00610(14) -0.08371(13) -0.24387(11) 0.0387(3) Uani 1 1 d D . . . .
C64 C -0.35078(9) -0.24633(9) -0.17915(7) 0.0174(2) Uani 1 1 d . . . . .
C65 C -0.40995(9) -0.33812(9) -0.22185(7) 0.0175(2) Uani 1 1 d . . . . .
H65 H -0.451591 -0.362344 -0.276465 0.021 Uiso 1 1 calc R U . . .
C66 C -0.40956(10) -0.39504(9) -0.18660(8) 0.0191(2) Uani 1 1 d . . . . .
C67 C -0.35300(11) -0.36201(10) -0.10625(8) 0.0233(2) Uani 1 1 d . . . . .
H67 H -0.352571 -0.400700 -0.082255 0.028 Uiso 1 1 calc R U . . .
C68 C -0.29691(11) -0.27026(10) -0.06202(8) 0.0239(3) Uani 1 1 d D . . . .
C69 C -0.29387(10) -0.21441(10) -0.09772(8) 0.0214(2) Uani 1 1 d . . . . .
H69 H -0.252145 -0.152810 -0.066273 0.026 Uiso 1 1 calc R U . . .
C70A C -0.2449(8) -0.2333(6) 0.0273(5) 0.0333(8) Uani 0.5 1 d D U P H 1
C70B C -0.2355(8) -0.2314(6) 0.0252(5) 0.0339(8) Uani 0.5 1 d D U P I 2
C71 C -0.46859(11) -0.49402(10) -0.23781(9) 0.0232(2) Uani 1 1 d . . . . .
B1 B -0.35727(11) -0.17619(9) -0.21736(8) 0.0170(2) Uani 1 1 d . . . . .
C72 C -0.0391(5) -0.4270(6) -1.0784(4) 0.0717(18) Uani 0.5 1 d D U P J -1
H72A H -0.012570 -0.360230 -1.046189 0.107 Uiso 0.5 1 calc R U P J -1
H72B H -0.114130 -0.443501 -1.105524 0.107 Uiso 0.5 1 calc R U P J -1
H72C H -0.003251 -0.450022 -1.119165 0.107 Uiso 0.5 1 calc R U P J -1
C73 C -0.0198(3) -0.4691(3) -1.0236(2) 0.0439(8) Uani 0.5 1 d D U P J -1
C74 C -0.0287(4) -0.4218(4) -0.9462(3) 0.0544(13) Uani 0.5 1 d D U P J -1
H74 H -0.044295 -0.364390 -0.929629 0.065 Uiso 0.5 1 calc R U P J -1
C75 C -0.0151(4) -0.4572(4) -0.8932(3) 0.0609(12) Uani 0.5 1 d D U P J -1
H75 H -0.022584 -0.424625 -0.841002 0.073 Uiso 0.5 1 calc R U P J -1
C76 C 0.0087(4) -0.5380(5) -0.9159(4) 0.0637(15) Uani 0.5 1 d D U P J -1
H76 H 0.019201 -0.561898 -0.879350 0.076 Uiso 0.5 1 calc R U P J -1
C77 C 0.0180(5) -0.5863(5) -0.9927(4) 0.0753(16) Uani 0.5 1 d D U P J -1
H77 H 0.034805 -0.643212 -1.008538 0.090 Uiso 0.5 1 calc R U P J -1
C78 C 0.0027(5) -0.5511(5) -1.0467(4) 0.0592(15) Uani 0.5 1 d D U P J -1
H78 H 0.007996 -0.584520 -1.099509 0.071 Uiso 0.5 1 calc R U P J -1


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 1.4526(9) . ?
P1 O2 1.5975(9) . ?
P1 O3 1.5912(9) . ?
P1 N2 1.6710(11) . ?
O2 C1 1.3931(14) . ?
O3 C27 1.4125(15) . ?
N1 C6 1.4591(14) . ?
N1 C15 1.3026(15) . ?
N1 C20 1.4513(15) . ?
N2 C25 1.4149(15) . ?
N2 C26 1.4294(15) . ?
C1 C2 1.4054(15) . ?
C1 C6 1.3921(15) . ?
C2 C3 1.3976(17) . ?
C2 C11 1.5405(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.4004(17) . ?
C4 C5 1.3900(16) . ?
C4 C7 1.5313(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3898(16) . ?
C7 C8 1.531(2) . ?
C7 C9 1.531(2) . ?
C7 C10 1.532(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.538(2) . ?
C11 C13 1.539(2) . ?
C11 C14 1.5376(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.4911(16) . ?
C15 C19 1.4921(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5376(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5325(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5381(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.3897(16) . ?
C20 C25 1.3994(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.3896(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.3884(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.3911(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.3950(17) . ?
C26 C27 1.3918(16) . ?
C26 C31 1.3828(18) . ?
C27 C28 1.3864(16) . ?
C28 C29 1.4016(19) . ?
C28 C36 1.5309(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(2) . ?
C30 C31 1.3994(19) . ?
C30 C32 1.540(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.530(3) . ?
C32 C34 1.524(3) . ?
C32 C35 1.497(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.5428(19) . ?
C36 C38 1.539(2) . ?
C36 C39 1.5353(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
F1A C46 1.290(9) . ?
F1B C46 1.347(4) . ?
F1C C46 1.271(15) . ?
F2A C46 1.329(9) . ?
F2B C46 1.368(5) . ?
F2C C46 1.155(12) . ?
F3A C46 1.350(9) . ?
F3B C46 1.311(4) . ?
F3C C46 1.455(11) . ?
F4A C47 1.361(7) . ?
F4B C47 1.307(8) . ?
F4C C47 1.357(6) . ?
F5A C47 1.229(6) . ?
F5B C47 1.610(8) . ?
F5C C47 1.397(7) . ?
F6A C47 1.420(6) . ?
F6B C47 1.183(12) . ?
F6C C47 1.230(7) . ?
F7A C54 1.331(4) . ?
F7B C54 1.524(5) . ?
F7C C54 1.213(5) . ?
F8A C54 1.403(4) . ?
F8B C54 1.176(5) . ?
F8C C54 1.343(7) . ?
F9A C54 1.315(3) . ?
F9B C54 1.420(4) . ?
F9C C54 1.461(5) . ?
F10A C55A 1.336(7) . ?
F10B C55B 1.323(6) . ?
F11A C55A 1.311(7) . ?
F11B C55B 1.375(7) . ?
F12 C55A 1.326(7) . ?
F12 C55B 1.333(7) . ?
F13A C62A 1.309(7) . ?
F13B C62B 1.318(6) . ?
F14A C62A 1.338(7) . ?
F14B C62B 1.344(6) . ?
F15A C62A 1.341(5) . ?
F15B C62B 1.328(5) . ?
F16A C63 1.308(3) . ?
F16B C63 1.319(5) . ?
F17A C63 1.334(3) . ?
F17B C63 1.250(6) . ?
F18A C63 1.328(3) . ?
F18B C63 1.311(6) . ?
F19 C70A 1.336(9) . ?
F19 C70B 1.326(9) . ?
F20A C70A 1.321(9) . ?
F20B C70B 1.310(9) . ?
F21A C70A 1.348(9) . ?
F21B C70B 1.338(10) . ?
F22 C71 1.3353(16) . ?
F23 C71 1.3325(17) . ?
F24 C71 1.3414(18) . ?
C40 C41 1.4052(17) . ?
C40 C45 1.3962(18) . ?
C40 B1 1.6427(18) . ?
C41 H41 0.9500 . ?
C41 C42 1.3929(19) . ?
C42 C43 1.382(2) . ?
C42 C47 1.497(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(2) . ?
C44 C45 1.3957(19) . ?
C44 C46 1.496(2) . ?
C45 H45 0.9500 . ?
C48 C49 1.4029(16) . ?
C48 C53 1.4060(18) . ?
C48 B1 1.6448(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.3948(18) . ?
C50 C51 1.384(2) . ?
C50 C55A 1.496(6) . ?
C50 C55B 1.500(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(2) . ?
C52 C53 1.3915(19) . ?
C52 C54 1.497(2) . ?
C53 H53 0.9500 . ?
C56 C57 1.4054(17) . ?
C56 C61 1.4004(19) . ?
C56 B1 1.6483(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.3898(19) . ?
C58 C59 1.390(2) . ?
C58 C63 1.501(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(2) . ?
C60 C61 1.398(2) . ?
C60 C62A 1.496(5) . ?
C60 C62B 1.550(5) . ?
C61 H61 0.9500 . ?
C64 C65 1.4027(17) . ?
C64 C69 1.4081(18) . ?
C64 B1 1.6463(19) . ?
C65 H65 0.9500 . ?
C65 C66 1.3968(18) . ?
C66 C67 1.3864(19) . ?
C66 C71 1.4975(19) . ?
C67 H67 0.9500 . ?
C67 C68 1.390(2) . ?
C68 C69 1.389(2) . ?
C68 C70A 1.509(9) . ?
C68 C70B 1.498(9) . ?
C69 H69 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C73 1.511(7) . ?
C73 C74 1.395(6) . ?
C73 C78 1.357(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.385(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.349(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.390(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.403(7) . ?
C78 H78 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
O1 P1 O2 112.58(5) . . ?
O1 P1 O3 115.62(5) . . ?
O1 P1 N2 120.19(5) . . ?
O2 P1 N2 105.68(5) . . ?
O3 P1 O2 104.01(5) . . ?
O3 P1 N2 96.53(5) . . ?
C1 O2 P1 126.17(7) . . ?
C27 O3 P1 110.08(7) . . ?
C15 N1 C6 120.50(10) . . ?
C15 N1 C20 122.09(10) . . ?
C20 N1 C6 117.32(9) . . ?
C25 N2 P1 125.50(8) . . ?
C25 N2 C26 125.05(10) . . ?
C26 N2 P1 108.05(8) . . ?
O2 C1 C2 119.45(10) . . ?
C6 C1 O2 120.25(10) . . ?
C6 C1 C2 120.24(10) . . ?
C1 C2 C11 122.77(10) . . ?
C3 C2 C1 115.98(10) . . ?
C3 C2 C11 121.14(10) . . ?
C2 C3 H3 117.7 . . ?
C2 C3 C4 124.68(11) . . ?
C4 C3 H3 117.7 . . ?
C3 C4 C7 120.76(11) . . ?
C5 C4 C3 117.56(11) . . ?
C5 C4 C7 121.64(11) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.34(11) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 N1 120.20(10) . . ?
C5 C6 N1 117.65(10) . . ?
C5 C6 C1 122.15(10) . . ?
C4 C7 C8 110.79(11) . . ?
C4 C7 C10 108.02(12) . . ?
C8 C7 C10 109.28(14) . . ?
C9 C7 C4 111.57(11) . . ?
C9 C7 C8 107.78(13) . . ?
C9 C7 C10 109.39(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 112.74(11) . . ?
C12 C11 C13 110.48(12) . . ?
C13 C11 C2 107.43(11) . . ?
C14 C11 C2 111.48(10) . . ?
C14 C11 C12 106.51(12) . . ?
C14 C11 C13 108.13(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 123.02(10) . . ?
N1 C15 C19 125.71(11) . . ?
C16 C15 C19 111.23(10) . . ?
C15 C16 H16A 111.0 . . ?
C15 C16 H16B 111.0 . . ?
C15 C16 C17 103.72(10) . . ?
H16A C16 H16B 109.0 . . ?
C17 C16 H16A 111.0 . . ?
C17 C16 H16B 111.0 . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 C16 102.86(10) . . ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
C17 C18 H18A 111.1 . . ?
C17 C18 H18B 111.1 . . ?
C17 C18 C19 103.20(10) . . ?
H18A C18 H18B 109.1 . . ?
C19 C18 H18A 111.1 . . ?
C19 C18 H18B 111.1 . . ?
C15 C19 C18 102.23(10) . . ?
C15 C19 H19A 111.3 . . ?
C15 C19 H19B 111.3 . . ?
C18 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
C21 C20 N1 119.35(10) . . ?
C21 C20 C25 121.77(11) . . ?
C25 C20 N1 118.84(10) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.20(11) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.49(11) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.37(12) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.67(12) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 N2 119.83(10) . . ?
C24 C25 N2 121.69(11) . . ?
C24 C25 C20 118.48(11) . . ?
C27 C26 N2 110.35(10) . . ?
C31 C26 N2 128.76(11) . . ?
C31 C26 C27 120.83(11) . . ?
C26 C27 O3 112.71(10) . . ?
C28 C27 O3 124.05(11) . . ?
C28 C27 C26 123.24(11) . . ?
C27 C28 C29 114.39(11) . . ?
C27 C28 C36 122.26(11) . . ?
C29 C28 C36 123.34(11) . . ?
C28 C29 H29 117.9 . . ?
C30 C29 C28 124.18(12) . . ?
C30 C29 H29 117.9 . . ?
C29 C30 C32 120.91(13) . . ?
C31 C30 C29 118.79(13) . . ?
C31 C30 C32 120.27(13) . . ?
C26 C31 C30 118.40(12) . . ?
C26 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C33 C32 C30 110.94(15) . . ?
C34 C32 C30 111.26(15) . . ?
C34 C32 C33 106.1(2) . . ?
C35 C32 C30 109.07(18) . . ?
C35 C32 C33 108.6(2) . . ?
C35 C32 C34 110.8(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 C37 109.84(10) . . ?
C28 C36 C38 109.69(11) . . ?
C28 C36 C39 111.09(11) . . ?
C38 C36 C37 109.70(12) . . ?
C39 C36 C37 107.76(12) . . ?
C39 C36 C38 108.72(12) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 B1 120.90(11) . . ?
C45 C40 C41 115.39(11) . . ?
C45 C40 B1 123.69(11) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.16(13) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 C47 119.78(14) . . ?
C43 C42 C41 121.35(13) . . ?
C43 C42 C47 118.87(13) . . ?
C42 C43 H43 121.3 . . ?
C44 C43 C42 117.49(13) . . ?
C44 C43 H43 121.3 . . ?
C43 C44 C45 121.38(13) . . ?
C43 C44 C46 119.33(13) . . ?
C45 C44 C46 119.24(13) . . ?
C40 C45 H45 118.9 . . ?
C44 C45 C40 122.23(12) . . ?
C44 C45 H45 118.9 . . ?
F1A C46 F2A 108.9(8) . . ?
F1A C46 F3A 106.2(8) . . ?
F1A C46 C44 113.3(6) . . ?
F1B C46 F2B 105.3(4) . . ?
F1B C46 C44 113.5(3) . . ?
F1C C46 F3C 101.4(10) . . ?
F1C C46 C44 113.2(11) . . ?
F2A C46 F3A 102.2(7) . . ?
F2A C46 C44 112.0(6) . . ?
F2B C46 C44 110.5(3) . . ?
F2C C46 F1C 109.0(14) . . ?
F2C C46 F3C 107.0(10) . . ?
F2C C46 C44 118.4(8) . . ?
F3A C46 C44 113.5(8) . . ?
F3B C46 F1B 108.3(4) . . ?
F3B C46 F2B 104.7(3) . . ?
F3B C46 C44 113.8(3) . . ?
F3C C46 C44 106.1(6) . . ?
F4A C47 F6A 101.4(5) . . ?
F4A C47 C42 112.1(4) . . ?
F4B C47 F5B 91.7(7) . . ?
F4B C47 C42 114.8(5) . . ?
F4C C47 F5C 101.8(5) . . ?
F4C C47 C42 111.0(3) . . ?
F5A C47 F4A 109.4(5) . . ?
F5A C47 F6A 107.3(5) . . ?
F5A C47 C42 116.1(4) . . ?
F5C C47 C42 109.4(5) . . ?
F6A C47 C42 109.5(3) . . ?
F6B C47 F4B 121.0(9) . . ?
F6B C47 F5B 93.4(9) . . ?
F6B C47 C42 119.6(7) . . ?
F6C C47 F4C 108.9(6) . . ?
F6C C47 F5C 106.9(7) . . ?
F6C C47 C42 117.7(4) . . ?
C42 C47 F5B 106.3(3) . . ?
C49 C48 C53 115.68(11) . . ?
C49 C48 B1 122.67(11) . . ?
C53 C48 B1 121.63(10) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 C48 121.95(12) . . ?
C50 C49 H49 119.0 . . ?
C49 C50 C55A 121.9(3) . . ?
C49 C50 C55B 116.2(3) . . ?
C51 C50 C49 121.44(12) . . ?
C51 C50 C55A 116.6(3) . . ?
C51 C50 C55B 122.3(3) . . ?
C50 C51 H51 121.2 . . ?
C50 C51 C52 117.61(13) . . ?
C52 C51 H51 121.2 . . ?
C51 C52 C54 119.73(14) . . ?
C53 C52 C51 121.08(14) . . ?
C53 C52 C54 119.18(13) . . ?
C48 C53 H53 118.9 . . ?
C52 C53 C48 122.21(12) . . ?
C52 C53 H53 118.9 . . ?
F7A C54 F8A 103.1(3) . . ?
F7A C54 C52 113.1(2) . . ?
F7C C54 F8C 112.3(5) . . ?
F7C C54 F9C 109.7(4) . . ?
F7C C54 C52 115.0(3) . . ?
F8A C54 C52 108.3(3) . . ?
F8B C54 F7B 102.7(4) . . ?
F8B C54 F9B 114.8(4) . . ?
F8B C54 C52 121.4(4) . . ?
F8C C54 F9C 95.8(5) . . ?
F8C C54 C52 116.8(5) . . ?
F9A C54 F7A 108.8(3) . . ?
F9A C54 F8A 107.5(4) . . ?
F9A C54 C52 115.3(2) . . ?
F9B C54 F7B 92.2(3) . . ?
F9B C54 C52 112.8(2) . . ?
F9C C54 C52 104.9(3) . . ?
C52 C54 F7B 107.5(3) . . ?
F10A C55A C50 113.3(5) . . ?
F11A C55A F10A 107.7(5) . . ?
F11A C55A F12 109.9(5) . . ?
F11A C55A C50 110.6(5) . . ?
F12 C55A F10A 102.1(5) . . ?
F12 C55A C50 112.9(5) . . ?
F10B C55B F11B 104.2(5) . . ?
F10B C55B F12 111.5(5) . . ?
F10B C55B C50 113.7(5) . . ?
F11B C55B C50 114.9(5) . . ?
F12 C55B F11B 99.4(5) . . ?
F12 C55B C50 112.2(5) . . ?
C57 C56 B1 122.39(11) . . ?
C61 C56 C57 115.60(12) . . ?
C61 C56 B1 121.97(11) . . ?
C56 C57 H57 118.9 . . ?
C58 C57 C56 122.19(13) . . ?
C58 C57 H57 118.9 . . ?
C57 C58 C63 120.03(14) . . ?
C59 C58 C57 121.18(13) . . ?
C59 C58 C63 118.79(14) . . ?
C58 C59 H59 121.1 . . ?
C60 C59 C58 117.78(14) . . ?
C60 C59 H59 121.1 . . ?
C59 C60 C61 121.04(15) . . ?
C59 C60 C62A 117.9(2) . . ?
C59 C60 C62B 120.8(2) . . ?
C61 C60 C62A 119.4(2) . . ?
C61 C60 C62B 117.4(2) . . ?
C56 C61 H61 118.9 . . ?
C60 C61 C56 122.21(13) . . ?
C60 C61 H61 118.9 . . ?
F13A C62A F14A 107.5(5) . . ?
F13A C62A F15A 108.4(6) . . ?
F13A C62A C60 103.8(5) . . ?
F14A C62A F15A 103.2(5) . . ?
F14A C62A C60 118.1(5) . . ?
F15A C62A C60 115.4(3) . . ?
F13B C62B F14B 104.1(5) . . ?
F13B C62B F15B 108.4(4) . . ?
F13B C62B C60 118.6(4) . . ?
F14B C62B C60 105.7(4) . . ?
F15B C62B F14B 105.6(4) . . ?
F15B C62B C60 113.2(4) . . ?
F16A C63 F17A 104.8(2) . . ?
F16A C63 F18A 105.7(2) . . ?
F16A C63 C58 112.93(16) . . ?
F16B C63 C58 111.7(3) . . ?
F17A C63 C58 113.59(17) . . ?
F17B C63 F16B 104.6(5) . . ?
F17B C63 F18B 105.6(5) . . ?
F17B C63 C58 111.3(3) . . ?
F18A C63 F17A 104.4(2) . . ?
F18A C63 C58 114.50(15) . . ?
F18B C63 F16B 113.0(5) . . ?
F18B C63 C58 110.4(3) . . ?
C65 C64 C69 115.74(12) . . ?
C65 C64 B1 122.66(11) . . ?
C69 C64 B1 121.23(11) . . ?
C64 C65 H65 119.0 . . ?
C66 C65 C64 122.07(12) . . ?
C66 C65 H65 119.0 . . ?
C65 C66 C71 118.94(12) . . ?
C67 C66 C65 121.11(12) . . ?
C67 C66 C71 119.91(12) . . ?
C66 C67 H67 121.2 . . ?
C66 C67 C68 117.66(12) . . ?
C68 C67 H67 121.2 . . ?
C67 C68 C70A 116.8(4) . . ?
C67 C68 C70B 119.5(4) . . ?
C69 C68 C67 121.35(12) . . ?
C69 C68 C70A 121.7(4) . . ?
C69 C68 C70B 119.1(4) . . ?
C64 C69 H69 119.0 . . ?
C68 C69 C64 121.97(12) . . ?
C68 C69 H69 119.0 . . ?
F19 C70A F21A 110.2(8) . . ?
F19 C70A C68 112.4(7) . . ?
F20A C70A F19 106.7(8) . . ?
F20A C70A F21A 104.5(7) . . ?
F20A C70A C68 112.7(7) . . ?
F21A C70A C68 110.0(7) . . ?
F19 C70B F21B 99.9(8) . . ?
F19 C70B C68 113.7(7) . . ?
F20B C70B F19 108.8(8) . . ?
F20B C70B F21B 106.3(8) . . ?
F20B C70B C68 112.6(7) . . ?
F21B C70B C68 114.5(8) . . ?
F22 C71 F24 105.28(13) . . ?
F22 C71 C66 112.49(11) . . ?
F23 C71 F22 106.57(12) . . ?
F23 C71 F24 106.52(12) . . ?
F23 C71 C66 113.50(12) . . ?
F24 C71 C66 111.91(12) . . ?
C40 B1 C48 110.28(10) . . ?
C40 B1 C56 109.45(9) . . ?
C40 B1 C64 110.49(10) . . ?
C48 B1 C56 109.84(10) . . ?
C48 B1 C64 107.33(9) . . ?
C64 B1 C56 109.43(10) . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
C74 C73 C72 117.6(5) . . ?
C78 C73 C72 123.3(5) . . ?
C78 C73 C74 119.0(5) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 C73 121.1(5) . . ?
C75 C74 H74 119.4 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.7(5) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.2(5) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0(6) . . ?
C78 C77 H77 120.0 . . ?
C73 C78 C77 119.9(6) . . ?
C73 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O2 C1 C2 141.23(10) . . . . ?
P1 O2 C1 C6 -41.45(15) . . . . ?
P1 O3 C27 C26 8.41(13) . . . . ?
P1 O3 C27 C28 -172.20(10) . . . . ?
P1 N2 C25 C20 -41.20(16) . . . . ?
P1 N2 C25 C24 137.89(11) . . . . ?
P1 N2 C26 C27 -11.19(12) . . . . ?
P1 N2 C26 C31 166.10(12) . . . . ?
O1 P1 O2 C1 107.22(10) . . . . ?
O1 P1 O3 C27 -141.29(8) . . . . ?
O1 P1 N2 C25 -27.91(12) . . . . ?
O1 P1 N2 C26 139.12(8) . . . . ?
O2 P1 O3 C27 94.75(8) . . . . ?
O2 P1 N2 C25 100.75(10) . . . . ?
O2 P1 N2 C26 -92.21(8) . . . . ?
O2 C1 C2 C3 177.50(11) . . . . ?
O2 C1 C2 C11 -6.20(18) . . . . ?
O2 C1 C6 N1 0.33(16) . . . . ?
O2 C1 C6 C5 -179.28(11) . . . . ?
O3 P1 O2 C1 -126.87(9) . . . . ?
O3 P1 N2 C25 -152.67(10) . . . . ?
O3 P1 N2 C26 14.36(9) . . . . ?
O3 C27 C28 C29 176.83(12) . . . . ?
O3 C27 C28 C36 -4.5(2) . . . . ?
N1 C15 C16 C17 -174.30(11) . . . . ?
N1 C15 C19 C18 -160.44(11) . . . . ?
N1 C20 C21 C22 -177.66(11) . . . . ?
N1 C20 C25 N2 -2.18(17) . . . . ?
N1 C20 C25 C24 178.70(11) . . . . ?
N2 P1 O2 C1 -25.82(10) . . . . ?
N2 P1 O3 C27 -13.25(8) . . . . ?
N2 C26 C27 O3 2.17(15) . . . . ?
N2 C26 C27 C28 -177.23(11) . . . . ?
N2 C26 C31 C30 179.89(13) . . . . ?
C1 C2 C3 C4 1.40(19) . . . . ?
C1 C2 C11 C12 53.34(17) . . . . ?
C1 C2 C11 C13 -68.62(16) . . . . ?
C1 C2 C11 C14 173.09(12) . . . . ?
C2 C1 C6 N1 177.63(10) . . . . ?
C2 C1 C6 C5 -1.98(18) . . . . ?
C2 C3 C4 C5 -1.2(2) . . . . ?
C2 C3 C4 C7 -178.81(12) . . . . ?
C3 C2 C11 C12 -130.55(13) . . . . ?
C3 C2 C11 C13 107.49(14) . . . . ?
C3 C2 C11 C14 -10.80(18) . . . . ?
C3 C4 C5 C6 -0.68(18) . . . . ?
C3 C4 C7 C8 -43.93(18) . . . . ?
C3 C4 C7 C9 -164.01(14) . . . . ?
C3 C4 C7 C10 75.74(17) . . . . ?
C4 C5 C6 N1 -177.39(11) . . . . ?
C4 C5 C6 C1 2.24(18) . . . . ?
C5 C4 C7 C8 138.52(14) . . . . ?
C5 C4 C7 C9 18.44(19) . . . . ?
C5 C4 C7 C10 -101.82(16) . . . . ?
C6 N1 C15 C16 -0.92(16) . . . . ?
C6 N1 C15 C19 176.57(10) . . . . ?
C6 N1 C20 C21 112.08(12) . . . . ?
C6 N1 C20 C25 -65.83(14) . . . . ?
C6 C1 C2 C3 0.18(17) . . . . ?
C6 C1 C2 C11 176.48(11) . . . . ?
C7 C4 C5 C6 176.95(11) . . . . ?
C11 C2 C3 C4 -174.97(12) . . . . ?
C15 N1 C6 C1 -78.97(14) . . . . ?
C15 N1 C6 C5 100.66(13) . . . . ?
C15 N1 C20 C21 -64.62(15) . . . . ?
C15 N1 C20 C25 117.48(13) . . . . ?
C15 C16 C17 C18 -29.99(12) . . . . ?
C16 C15 C19 C18 17.31(12) . . . . ?
C16 C17 C18 C19 41.10(12) . . . . ?
C17 C18 C19 C15 -35.65(12) . . . . ?
C19 C15 C16 C17 7.88(13) . . . . ?
C20 N1 C6 C1 104.27(12) . . . . ?
C20 N1 C6 C5 -76.09(13) . . . . ?
C20 N1 C15 C16 175.67(10) . . . . ?
C20 N1 C15 C19 -6.84(17) . . . . ?
C20 C21 C22 C23 -0.6(2) . . . . ?
C21 C20 C25 N2 179.97(11) . . . . ?
C21 C20 C25 C24 0.85(18) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C22 C23 C24 C25 1.1(2) . . . . ?
C23 C24 C25 N2 179.41(12) . . . . ?
C23 C24 C25 C20 -1.49(19) . . . . ?
C25 N2 C26 C27 155.91(11) . . . . ?
C25 N2 C26 C31 -26.8(2) . . . . ?
C25 C20 C21 C22 0.19(19) . . . . ?
C26 N2 C25 C20 153.90(12) . . . . ?
C26 N2 C25 C24 -27.00(18) . . . . ?
C26 C27 C28 C29 -3.84(19) . . . . ?
C26 C27 C28 C36 174.85(12) . . . . ?
C27 C26 C31 C30 -3.1(2) . . . . ?
C27 C28 C29 C30 0.7(2) . . . . ?
C27 C28 C36 C37 -57.76(17) . . . . ?
C27 C28 C36 C38 62.89(16) . . . . ?
C27 C28 C36 C39 -176.89(13) . . . . ?
C28 C29 C30 C31 1.2(3) . . . . ?
C28 C29 C30 C32 -176.82(16) . . . . ?
C29 C28 C36 C37 120.81(15) . . . . ?
C29 C28 C36 C38 -118.54(15) . . . . ?
C29 C28 C36 C39 1.7(2) . . . . ?
C29 C30 C31 C26 0.0(2) . . . . ?
C29 C30 C32 C33 -144.98(19) . . . . ?
C29 C30 C32 C34 -27.2(3) . . . . ?
C29 C30 C32 C35 95.4(2) . . . . ?
C31 C26 C27 O3 -175.37(12) . . . . ?
C31 C26 C27 C28 5.2(2) . . . . ?
C31 C30 C32 C33 37.1(3) . . . . ?
C31 C30 C32 C34 154.9(2) . . . . ?
C31 C30 C32 C35 -82.6(3) . . . . ?
C32 C30 C31 C26 178.03(15) . . . . ?
C36 C28 C29 C30 -178.00(14) . . . . ?
C40 C41 C42 C43 0.5(2) . . . . ?
C40 C41 C42 C47 -179.19(15) . . . . ?
C41 C40 C45 C44 -0.48(19) . . . . ?
C41 C40 B1 C48 -162.85(11) . . . . ?
C41 C40 B1 C56 76.21(15) . . . . ?
C41 C40 B1 C64 -44.36(15) . . . . ?
C41 C42 C43 C44 -0.5(2) . . . . ?
C41 C42 C47 F4A 156.9(5) . . . . ?
C41 C42 C47 F4B -143.5(9) . . . . ?
C41 C42 C47 F4C -108.9(4) . . . . ?
C41 C42 C47 F5A -76.3(5) . . . . ?
C41 C42 C47 F5B -43.8(4) . . . . ?
C41 C42 C47 F5C 139.6(4) . . . . ?
C41 C42 C47 F6A 45.3(4) . . . . ?
C41 C42 C47 F6B 59.9(10) . . . . ?
C41 C42 C47 F6C 17.4(7) . . . . ?
C42 C43 C44 C45 0.1(2) . . . . ?
C42 C43 C44 C46 -177.35(16) . . . . ?
C43 C42 C47 F4A -22.7(5) . . . . ?
C43 C42 C47 F4B 36.8(10) . . . . ?
C43 C42 C47 F4C 71.4(4) . . . . ?
C43 C42 C47 F5A 104.1(5) . . . . ?
C43 C42 C47 F5B 136.5(4) . . . . ?
C43 C42 C47 F5C -40.1(5) . . . . ?
C43 C42 C47 F6A -134.4(4) . . . . ?
C43 C42 C47 F6B -119.7(9) . . . . ?
C43 C42 C47 F6C -162.2(6) . . . . ?
C43 C44 C45 C40 0.4(2) . . . . ?
C43 C44 C46 F1A -114.9(8) . . . . ?
C43 C44 C46 F1B -146.9(3) . . . . ?
C43 C44 C46 F1C -171.3(11) . . . . ?
C43 C44 C46 F2A 121.4(7) . . . . ?
C43 C44 C46 F2B 95.0(3) . . . . ?
C43 C44 C46 F2C 59.2(13) . . . . ?
C43 C44 C46 F3A 6.3(7) . . . . ?
C43 C44 C46 F3B -22.4(4) . . . . ?
C43 C44 C46 F3C -60.9(10) . . . . ?
C45 C40 C41 C42 0.06(19) . . . . ?
C45 C40 B1 C48 19.15(16) . . . . ?
C45 C40 B1 C56 -101.79(14) . . . . ?
C45 C40 B1 C64 137.64(12) . . . . ?
C45 C44 C46 F1A 67.6(8) . . . . ?
C45 C44 C46 F1B 35.6(4) . . . . ?
C45 C44 C46 F1C 11.2(11) . . . . ?
C45 C44 C46 F2A -56.1(7) . . . . ?
C45 C44 C46 F2B -82.5(3) . . . . ?
C45 C44 C46 F2C -118.3(13) . . . . ?
C45 C44 C46 F3A -171.2(6) . . . . ?
C45 C44 C46 F3B 160.1(4) . . . . ?
C45 C44 C46 F3C 121.6(10) . . . . ?
C46 C44 C45 C40 177.88(14) . . . . ?
C47 C42 C43 C44 179.13(16) . . . . ?
C48 C49 C50 C51 0.7(2) . . . . ?
C48 C49 C50 C55A 178.4(3) . . . . ?
C48 C49 C50 C55B 180.0(3) . . . . ?
C49 C48 C53 C52 -1.7(2) . . . . ?
C49 C48 B1 C40 106.59(13) . . . . ?
C49 C48 B1 C56 -132.70(12) . . . . ?
C49 C48 B1 C64 -13.82(16) . . . . ?
C49 C50 C51 C52 -1.2(2) . . . . ?
C49 C50 C55A F10A 169.6(4) . . . . ?
C49 C50 C55A F11A 48.5(6) . . . . ?
C49 C50 C55A F12 -75.0(6) . . . . ?
C49 C50 C55B F10B 147.0(4) . . . . ?
C49 C50 C55B F11B 27.1(6) . . . . ?
C49 C50 C55B F12 -85.4(5) . . . . ?
C50 C51 C52 C53 0.2(2) . . . . ?
C50 C51 C52 C54 179.57(15) . . . . ?
C51 C50 C55A F10A -12.7(6) . . . . ?
C51 C50 C55A F11A -133.7(4) . . . . ?
C51 C50 C55A F12 102.7(5) . . . . ?
C51 C50 C55B F10B -33.8(7) . . . . ?
C51 C50 C55B F11B -153.7(4) . . . . ?
C51 C50 C55B F12 93.8(5) . . . . ?
C51 C52 C53 C48 1.3(2) . . . . ?
C51 C52 C54 F7A -107.4(3) . . . . ?
C51 C52 C54 F7B -122.9(3) . . . . ?
C51 C52 C54 F7C -75.9(4) . . . . ?
C51 C52 C54 F8A 139.0(3) . . . . ?
C51 C52 C54 F8B 119.4(4) . . . . ?
C51 C52 C54 F8C 149.3(5) . . . . ?
C51 C52 C54 F9A 18.6(4) . . . . ?
C51 C52 C54 F9B -22.8(4) . . . . ?
C51 C52 C54 F9C 44.7(3) . . . . ?
C53 C48 C49 C50 0.68(18) . . . . ?
C53 C48 B1 C40 -71.61(15) . . . . ?
C53 C48 B1 C56 49.10(16) . . . . ?
C53 C48 B1 C64 167.98(12) . . . . ?
C53 C52 C54 F7A 72.0(3) . . . . ?
C53 C52 C54 F7B 56.4(3) . . . . ?
C53 C52 C54 F7C 103.5(4) . . . . ?
C53 C52 C54 F8A -41.6(3) . . . . ?
C53 C52 C54 F8B -61.2(4) . . . . ?
C53 C52 C54 F8C -31.3(5) . . . . ?
C53 C52 C54 F9A -162.0(3) . . . . ?
C53 C52 C54 F9B 156.6(3) . . . . ?
C53 C52 C54 F9C -135.9(3) . . . . ?
C54 C52 C53 C48 -178.09(15) . . . . ?
C55A C50 C51 C52 -178.9(3) . . . . ?
C55B C50 C51 C52 179.6(4) . . . . ?
C56 C57 C58 C59 -1.3(3) . . . . ?
C56 C57 C58 C63 179.58(16) . . . . ?
C57 C56 C61 C60 -0.4(3) . . . . ?
C57 C56 B1 C40 -29.46(18) . . . . ?
C57 C56 B1 C48 -150.67(13) . . . . ?
C57 C56 B1 C64 91.75(15) . . . . ?
C57 C58 C59 C60 0.7(3) . . . . ?
C57 C58 C63 F16A 133.6(2) . . . . ?
C57 C58 C63 F16B -166.0(5) . . . . ?
C57 C58 C63 F17A -107.3(3) . . . . ?
C57 C58 C63 F17B -49.5(5) . . . . ?
C57 C58 C63 F18A 12.5(3) . . . . ?
C57 C58 C63 F18B 67.4(5) . . . . ?
C58 C59 C60 C61 0.0(4) . . . . ?
C58 C59 C60 C62A 165.4(5) . . . . ?
C58 C59 C60 C62B -169.5(3) . . . . ?
C59 C58 C63 F16A -45.6(3) . . . . ?
C59 C58 C63 F16B 14.8(5) . . . . ?
C59 C58 C63 F17A 73.6(3) . . . . ?
C59 C58 C63 F17B 131.3(4) . . . . ?
C59 C58 C63 F18A -166.6(3) . . . . ?
C59 C58 C63 F18B -111.8(5) . . . . ?
C59 C60 C61 C56 -0.1(4) . . . . ?
C59 C60 C62A F13A 108.5(5) . . . . ?
C59 C60 C62A F14A -132.6(5) . . . . ?
C59 C60 C62A F15A -10.0(8) . . . . ?
C59 C60 C62B F13B 130.8(3) . . . . ?
C59 C60 C62B F14B -113.0(4) . . . . ?
C59 C60 C62B F15B 2.1(6) . . . . ?
C61 C56 C57 C58 1.1(2) . . . . ?
C61 C56 B1 C40 152.89(14) . . . . ?
C61 C56 B1 C48 31.68(19) . . . . ?
C61 C56 B1 C64 -85.90(17) . . . . ?
C61 C60 C62A F13A -85.9(7) . . . . ?
C61 C60 C62A F14A 33.0(8) . . . . ?
C61 C60 C62A F15A 155.6(5) . . . . ?
C61 C60 C62B F13B -39.1(5) . . . . ?
C61 C60 C62B F14B 77.1(5) . . . . ?
C61 C60 C62B F15B -167.8(4) . . . . ?
C62A C60 C61 C56 -165.3(4) . . . . ?
C62B C60 C61 C56 169.8(3) . . . . ?
C63 C58 C59 C60 179.8(2) . . . . ?
C64 C65 C66 C67 2.32(19) . . . . ?
C64 C65 C66 C71 -175.59(11) . . . . ?
C65 C64 C69 C68 -0.45(18) . . . . ?
C65 C64 B1 C40 -25.46(15) . . . . ?
C65 C64 B1 C48 94.81(13) . . . . ?
C65 C64 B1 C56 -146.04(11) . . . . ?
C65 C66 C67 C68 0.13(19) . . . . ?
C65 C66 C71 F22 -46.79(17) . . . . ?
C65 C66 C71 F23 -167.90(12) . . . . ?
C65 C66 C71 F24 71.49(16) . . . . ?
C66 C67 C68 C69 -2.7(2) . . . . ?
C66 C67 C68 C70A 174.0(5) . . . . ?
C66 C67 C68 C70B 179.4(5) . . . . ?
C67 C66 C71 F22 135.27(14) . . . . ?
C67 C66 C71 F23 14.16(18) . . . . ?
C67 C66 C71 F24 -106.45(15) . . . . ?
C67 C68 C69 C64 2.9(2) . . . . ?
C67 C68 C70A F19 -160.2(5) . . . . ?
C67 C68 C70A F20A -39.5(9) . . . . ?
C67 C68 C70A F21A 76.6(8) . . . . ?
C67 C68 C70B F19 -153.7(5) . . . . ?
C67 C68 C70B F20B -29.3(10) . . . . ?
C67 C68 C70B F21B 92.3(8) . . . . ?
C69 C64 C65 C66 -2.11(17) . . . . ?
C69 C64 B1 C40 161.87(11) . . . . ?
C69 C64 B1 C48 -77.85(14) . . . . ?
C69 C64 B1 C56 41.30(15) . . . . ?
C69 C68 C70A F19 16.4(9) . . . . ?
C69 C68 C70A F20A 137.1(6) . . . . ?
C69 C68 C70A F21A -106.7(6) . . . . ?
C69 C68 C70B F19 28.3(9) . . . . ?
C69 C68 C70B F20B 152.7(6) . . . . ?
C69 C68 C70B F21B -85.7(7) . . . . ?
C70A C68 C69 C64 -173.6(5) . . . . ?
C70B C68 C69 C64 -179.2(5) . . . . ?
C71 C66 C67 C68 178.03(12) . . . . ?
B1 C40 C41 C42 -178.10(13) . . . . ?
B1 C40 C45 C44 177.61(12) . . . . ?
B1 C48 C49 C50 -177.62(12) . . . . ?
B1 C48 C53 C52 176.64(13) . . . . ?
B1 C56 C57 C58 -176.69(14) . . . . ?
B1 C56 C61 C60 177.37(18) . . . . ?
B1 C64 C65 C66 -175.15(11) . . . . ?
B1 C64 C69 C68 172.70(12) . . . . ?
C72 C73 C74 C75 178.1(5) . . . . ?
C72 C73 C78 C77 -179.0(5) . . . . ?
C73 C74 C75 C76 1.1(8) . . . . ?
C74 C73 C78 C77 -0.9(9) . . . . ?
C74 C75 C76 C77 -1.0(8) . . . . ?
C75 C76 C77 C78 0.0(9) . . . . ?
C76 C77 C78 C73 1.0(9) . . . . ?
C78 C73 C74 C75 -0.1(8) . . . . ?

####################################################################### 
# 
# 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_1984_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2353328'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
loop_
_audit_author_email
skarnbr@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V121 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-05-25
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    yellow
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C38(H38), C40(H40), C43(H43)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C44(H44A,
 H44B), C45(H45A,H45B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C26(H26),
 C35(H35)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C45 H60 Cl7 Ga2 N2 O3 P'
_chemical_formula_moiety         'C45 H60 Cl3 Ga N2 O3 P, Cl4 Ga'
_chemical_formula_weight         1095.51
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.9640(7)
_cell_length_b                   12.2176(3)
_cell_length_c                   20.1457(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.7430(10)
_cell_angle_gamma                90
_cell_volume                     5148.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9335
_cell_measurement_theta_min      2.753
_cell_measurement_theta_max      34.617
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 'from a mixture of toluene and hexane.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.254
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6137
_exptl_absorpt_correction_T_max  0.8818
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0969 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.6960.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.547
_shelx_estimated_absorpt_T_max   0.705
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            149799
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_theta_min         1.930
_diffrn_reflns_theta_max         34.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20805
_reflns_number_gt                20423
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_max     0.897
_reflns_Friedel_fraction_full    0.999
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-16 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+1.5734P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         20805
_refine_ls_number_parameters     553
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.006(2)
_refine_ls_abs_structure_details 
;
 Flack x determined using 9635 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'

_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_
_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
Ga1 Ga 0.36423(2) 0.12443(2) 0.43094(2) 0.01208(3) Uani 1 1 d . . . . .
Cl1 Cl 0.29347(2) 0.24879(3) 0.44303(2) 0.02138(7) Uani 1 1 d . . . . .
Cl2 Cl 0.35706(2) -0.00962(3) 0.49959(2) 0.02252(7) Uani 1 1 d . . . . .
Cl3 Cl 0.38370(2) 0.07834(4) 0.33260(2) 0.02844(9) Uani 1 1 d . . . . .
P1 P 0.45733(2) 0.30449(3) 0.49413(2) 0.00869(5) Uani 1 1 d . . . . .
O1 O 0.44100(5) 0.19493(8) 0.46562(5) 0.01132(16) Uani 1 1 d . . . . .
O2 O 0.53198(5) 0.30910(8) 0.50655(5) 0.01038(15) Uani 1 1 d . . . . .
O3 O 0.43397(5) 0.40434(8) 0.44952(5) 0.01161(16) Uani 1 1 d . . . . .
N1 N 0.42394(5) 0.33945(9) 0.56267(6) 0.01032(18) Uani 1 1 d . . . . .
N2 N 0.50139(5) 0.16243(9) 0.60641(6) 0.00944(17) Uani 1 1 d . . . . .
C1 C 0.56390(6) 0.31955(10) 0.57007(6) 0.00951(19) Uani 1 1 d . . . . .
C2 C 0.61253(6) 0.39721(11) 0.58091(6) 0.01019(19) Uani 1 1 d . . . . .
C3 C 0.64117(6) 0.40107(11) 0.64598(7) 0.0118(2) Uani 1 1 d . . . . .
H3 H 0.674282 0.453054 0.655149 0.014 Uiso 1 1 calc R U . . .
C4 C 0.62429(6) 0.33381(11) 0.69796(6) 0.0116(2) Uani 1 1 d . . . . .
C5 C 0.57668(6) 0.25560(11) 0.68434(7) 0.0116(2) Uani 1 1 d . . . . .
H5 H 0.563903 0.208140 0.718387 0.014 Uiso 1 1 calc R U . . .
C6 C 0.54833(6) 0.24824(11) 0.62037(6) 0.00992(19) Uani 1 1 d . . . . .
C7 C 0.65698(7) 0.33928(14) 0.76786(7) 0.0157(2) Uani 1 1 d . . . . .
C8 C 0.70738(8) 0.43028(16) 0.77483(8) 0.0225(3) Uani 1 1 d . . . . .
H8A H 0.740720 0.416537 0.743949 0.034 Uiso 1 1 calc R U . . .
H8B H 0.726525 0.431388 0.820522 0.034 Uiso 1 1 calc R U . . .
H8C H 0.687102 0.501051 0.764462 0.034 Uiso 1 1 calc R U . . .
C9 C 0.68904(9) 0.22778(16) 0.78341(9) 0.0244(3) Uani 1 1 d . . . . .
H9A H 0.656155 0.170985 0.784870 0.037 Uiso 1 1 calc R U . . .
H9B H 0.713384 0.231560 0.826563 0.037 Uiso 1 1 calc R U . . .
H9C H 0.717970 0.209939 0.748671 0.037 Uiso 1 1 calc R U . . .
C10 C 0.60664(9) 0.36168(19) 0.81809(9) 0.0262(4) Uani 1 1 d . . . . .
H10A H 0.583838 0.429577 0.806048 0.039 Uiso 1 1 calc R U . . .
H10B H 0.627724 0.369006 0.862735 0.039 Uiso 1 1 calc R U . . .
H10C H 0.576196 0.300770 0.817580 0.039 Uiso 1 1 calc R U . . .
C11 C 0.63445(6) 0.47228(11) 0.52574(7) 0.0122(2) Uani 1 1 d . . . . .
C12 C 0.68835(7) 0.54926(12) 0.55195(8) 0.0165(2) Uani 1 1 d . . . . .
H12A H 0.672882 0.595893 0.587070 0.025 Uiso 1 1 calc R U . . .
H12B H 0.701771 0.595155 0.515478 0.025 Uiso 1 1 calc R U . . .
H12C H 0.724756 0.505810 0.570000 0.025 Uiso 1 1 calc R U . . .
C13 C 0.66054(8) 0.40189(14) 0.46984(8) 0.0193(3) Uani 1 1 d . . . . .
H13A H 0.695279 0.355272 0.488512 0.029 Uiso 1 1 calc R U . . .
H13B H 0.676745 0.449833 0.435763 0.029 Uiso 1 1 calc R U . . .
H13C H 0.626146 0.355913 0.449803 0.029 Uiso 1 1 calc R U . . .
C14 C 0.57793(7) 0.54272(12) 0.49800(8) 0.0170(2) Uani 1 1 d . . . . .
H14A H 0.547205 0.496442 0.472235 0.026 Uiso 1 1 calc R U . . .
H14B H 0.593669 0.599995 0.469183 0.026 Uiso 1 1 calc R U . . .
H14C H 0.556948 0.576578 0.534914 0.026 Uiso 1 1 calc R U . . .
C15 C 0.43892(6) 0.17777(11) 0.63275(6) 0.01012(19) Uani 1 1 d . . . . .
C16 C 0.41763(7) 0.10317(12) 0.67844(7) 0.0138(2) Uani 1 1 d . . . . .
H16 H 0.443684 0.043003 0.692861 0.017 Uiso 1 1 calc R U . . .
C17 C 0.35752(7) 0.11784(13) 0.70280(8) 0.0168(2) Uani 1 1 d . . . . .
H17 H 0.342367 0.067478 0.734076 0.020 Uiso 1 1 calc R U . . .
C18 C 0.31961(7) 0.20628(13) 0.68136(8) 0.0167(2) Uani 1 1 d . . . . .
H18 H 0.278733 0.216048 0.698245 0.020 Uiso 1 1 calc R U . . .
C19 C 0.34117(7) 0.28042(11) 0.63540(7) 0.0133(2) Uani 1 1 d . . . . .
H19 H 0.314886 0.340122 0.620653 0.016 Uiso 1 1 calc R U . . .
C20 C 0.40153(6) 0.26690(11) 0.61100(6) 0.01007(19) Uani 1 1 d . . . . .
C21 C 0.40513(6) 0.45146(11) 0.55577(6) 0.0105(2) Uani 1 1 d . . . . .
C22 C 0.40878(6) 0.48665(11) 0.49058(6) 0.01075(19) Uani 1 1 d . . . . .
C23 C 0.39039(6) 0.59075(11) 0.46897(7) 0.0122(2) Uani 1 1 d . . . . .
C24 C 0.37283(7) 0.66006(11) 0.52036(7) 0.0136(2) Uani 1 1 d . . . . .
H24 H 0.360056 0.732580 0.508838 0.016 Uiso 1 1 calc R U . . .
C25 C 0.37287(7) 0.62956(11) 0.58758(7) 0.0120(2) Uani 1 1 d . . . . .
C26 C 0.38845(6) 0.52189(11) 0.60552(7) 0.0116(2) Uani 1 1 d . . . . .
H26 H 0.387628 0.497904 0.650317 0.014 Uiso 1 1 calc R U . . .
C27 C 0.35796(7) 0.71438(12) 0.64037(7) 0.0140(2) Uani 1 1 d . . . . .
C28 C 0.35474(9) 0.66337(14) 0.70967(8) 0.0205(3) Uani 1 1 d . . . . .
H28A H 0.396582 0.632778 0.724113 0.031 Uiso 1 1 calc R U . . .
H28B H 0.322600 0.605016 0.707898 0.031 Uiso 1 1 calc R U . . .
H28C H 0.342985 0.719726 0.741263 0.031 Uiso 1 1 calc R U . . .
C29 C 0.41151(9) 0.80069(14) 0.64406(9) 0.0223(3) Uani 1 1 d . . . . .
H29A H 0.452893 0.764412 0.652835 0.033 Uiso 1 1 calc R U . . .
H29B H 0.404449 0.852479 0.679997 0.033 Uiso 1 1 calc R U . . .
H29C H 0.411292 0.840157 0.601696 0.033 Uiso 1 1 calc R U . . .
C30 C 0.29375(8) 0.77055(14) 0.62094(9) 0.0212(3) Uani 1 1 d . . . . .
H30A H 0.285691 0.827658 0.653513 0.032 Uiso 1 1 calc R U . . .
H30B H 0.259309 0.716238 0.620194 0.032 Uiso 1 1 calc R U . . .
H30C H 0.295346 0.803533 0.576737 0.032 Uiso 1 1 calc R U . . .
C31 C 0.38705(7) 0.62457(12) 0.39550(7) 0.0156(2) Uani 1 1 d . . . . .
C32 C 0.36101(10) 0.74085(15) 0.38586(9) 0.0254(3) Uani 1 1 d . . . . .
H32A H 0.318812 0.745780 0.403909 0.038 Uiso 1 1 calc R U . . .
H32B H 0.357315 0.758510 0.338317 0.038 Uiso 1 1 calc R U . . .
H32C H 0.390224 0.792748 0.409193 0.038 Uiso 1 1 calc R U . . .
C33 C 0.34176(9) 0.54581(15) 0.35519(8) 0.0224(3) Uani 1 1 d . . . . .
H33A H 0.299131 0.548929 0.372388 0.034 Uiso 1 1 calc R U . . .
H33B H 0.358375 0.470981 0.359346 0.034 Uiso 1 1 calc R U . . .
H33C H 0.339029 0.567558 0.308268 0.034 Uiso 1 1 calc R U . . .
C34 C 0.45369(8) 0.61932(16) 0.36853(9) 0.0241(3) Uani 1 1 d . . . . .
H34A H 0.451701 0.647675 0.322936 0.036 Uiso 1 1 calc R U . . .
H34B H 0.468467 0.543215 0.368728 0.036 Uiso 1 1 calc R U . . .
H34C H 0.483512 0.663720 0.396683 0.036 Uiso 1 1 calc R U . . .
C35 C 0.51224(6) 0.07254(11) 0.57409(7) 0.0115(2) Uani 1 1 d . . . . .
H35 H 0.475451 0.028328 0.564830 0.014 Uiso 1 1 calc R U . . .
C36 C 0.57185(6) 0.02700(11) 0.54920(7) 0.0128(2) Uani 1 1 d . . . . .
C37 C 0.56439(7) -0.09865(12) 0.56007(8) 0.0159(2) Uani 1 1 d . . . . .
H37A H 0.563506 -0.114350 0.608211 0.019 Uiso 1 1 calc R U . . .
H37B H 0.523558 -0.124064 0.537815 0.019 Uiso 1 1 calc R U . . .
C38 C 0.62018(7) -0.15971(13) 0.53158(8) 0.0175(2) Uani 1 1 d . . . . .
H38 H 0.615074 -0.240082 0.538974 0.021 Uiso 1 1 calc R U . . .
C39 C 0.62034(9) -0.13709(15) 0.45690(9) 0.0238(3) Uani 1 1 d . . . . .
H39A H 0.579738 -0.162733 0.434260 0.029 Uiso 1 1 calc R U . . .
H39B H 0.655950 -0.177260 0.438001 0.029 Uiso 1 1 calc R U . . .
C40 C 0.62815(10) -0.01388(17) 0.44553(9) 0.0274(4) Uani 1 1 d . . . . .
H40 H 0.628961 0.000670 0.396744 0.033 Uiso 1 1 calc R U . . .
C41 C 0.57171(8) 0.04837(15) 0.47318(8) 0.0228(3) Uani 1 1 d . . . . .
H41A H 0.530932 0.022866 0.450846 0.027 Uiso 1 1 calc R U . . .
H41B H 0.575964 0.127758 0.464663 0.027 Uiso 1 1 calc R U . . .
C42 C 0.69136(9) 0.02502(17) 0.48085(12) 0.0309(4) Uani 1 1 d . . . . .
H42A H 0.727678 -0.013381 0.462097 0.037 Uiso 1 1 calc R U . . .
H42B H 0.696687 0.104574 0.473676 0.037 Uiso 1 1 calc R U . . .
C43 C 0.69094(7) 0.00115(14) 0.55547(10) 0.0237(3) Uani 1 1 d . . . . .
H43 H 0.732386 0.025710 0.578028 0.028 Uiso 1 1 calc R U . . .
C44 C 0.63568(7) 0.06476(13) 0.58450(9) 0.0211(3) Uani 1 1 d . . . . .
H44A H 0.641480 0.144302 0.577726 0.025 Uiso 1 1 calc R U . . .
H44B H 0.635343 0.050767 0.632883 0.025 Uiso 1 1 calc R U . . .
C45 C 0.68298(8) -0.12127(13) 0.56652(9) 0.0207(3) Uani 1 1 d . . . . .
H45A H 0.682945 -0.136746 0.614753 0.025 Uiso 1 1 calc R U . . .
H45B H 0.719147 -0.161311 0.548615 0.025 Uiso 1 1 calc R U . . .
Ga2 Ga 0.58957(2) 0.22426(2) 0.27281(2) 0.01788(4) Uani 1 1 d . . . . .
Cl4 Cl 0.52384(2) 0.29938(4) 0.33813(2) 0.02976(9) Uani 1 1 d . . . . .
Cl5 Cl 0.68612(3) 0.22115(6) 0.31834(4) 0.04447(14) Uani 1 1 d . . . . .
Cl6 Cl 0.55959(2) 0.05558(4) 0.24953(2) 0.02719(8) Uani 1 1 d . . . . .
Cl7 Cl 0.58775(3) 0.32140(4) 0.18218(2) 0.03313(10) Uani 1 1 d . . . . .


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
Ga1 Cl1 2.1483(4) . ?
Ga1 Cl2 2.1552(4) . ?
Ga1 Cl3 2.1246(4) . ?
Ga1 O1 1.9165(10) . ?
P1 O1 1.4878(10) . ?
P1 O2 1.5697(10) . ?
P1 O3 1.5743(11) . ?
P1 N1 1.6447(12) . ?
O2 C1 1.4106(15) . ?
O3 C22 1.4252(16) . ?
N1 C20 1.4192(17) . ?
N1 C21 1.4284(17) . ?
N2 C6 1.4527(17) . ?
N2 C15 1.4570(16) . ?
N2 C35 1.3043(17) . ?
C1 C2 1.3993(18) . ?
C1 C6 1.3912(18) . ?
C2 C3 1.4065(18) . ?
C2 C11 1.5344(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.3948(19) . ?
C4 C5 1.3960(18) . ?
C4 C7 1.5269(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3864(18) . ?
C7 C8 1.534(2) . ?
C7 C9 1.542(2) . ?
C7 C10 1.533(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.537(2) . ?
C11 C13 1.545(2) . ?
C11 C14 1.540(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.3894(18) . ?
C15 C20 1.3955(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3970(18) . ?
C21 C22 1.3889(18) . ?
C21 C26 1.3830(18) . ?
C22 C23 1.3906(18) . ?
C23 C24 1.4050(19) . ?
C23 C31 1.534(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.4046(19) . ?
C25 C26 1.3973(18) . ?
C25 C27 1.5317(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.534(2) . ?
C27 C29 1.538(2) . ?
C27 C30 1.539(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.530(2) . ?
C31 C33 1.545(2) . ?
C31 C34 1.533(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.4848(18) . ?
C36 C37 1.560(2) . ?
C36 C41 1.553(2) . ?
C36 C44 1.544(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.530(2) . ?
C38 H38 1.0000 . ?
C38 C39 1.530(2) . ?
C38 C45 1.526(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.533(3) . ?
C40 H40 1.0000 . ?
C40 C41 1.541(2) . ?
C40 C42 1.538(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.532(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.542(2) . ?
C43 C45 1.523(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Ga2 Cl4 2.1701(5) . ?
Ga2 Cl5 2.1673(6) . ?
Ga2 Cl6 2.1963(5) . ?
Ga2 Cl7 2.1759(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ga1 Cl2 112.777(18) . . ?
Cl3 Ga1 Cl1 117.98(2) . . ?
Cl3 Ga1 Cl2 115.00(2) . . ?
O1 Ga1 Cl1 102.15(3) . . ?
O1 Ga1 Cl2 101.52(3) . . ?
O1 Ga1 Cl3 104.54(3) . . ?
O1 P1 O2 107.21(6) . . ?
O1 P1 O3 114.93(6) . . ?
O1 P1 N1 117.26(6) . . ?
O2 P1 O3 109.45(6) . . ?
O2 P1 N1 109.36(6) . . ?
O3 P1 N1 98.30(6) . . ?
P1 O1 Ga1 135.37(6) . . ?
C1 O2 P1 123.83(8) . . ?
C22 O3 P1 109.19(8) . . ?
C20 N1 P1 126.28(9) . . ?
C20 N1 C21 124.30(11) . . ?
C21 N1 P1 107.29(8) . . ?
C6 N2 C15 116.76(10) . . ?
C35 N2 C6 124.50(11) . . ?
C35 N2 C15 118.70(11) . . ?
C2 C1 O2 120.03(11) . . ?
C6 C1 O2 118.96(11) . . ?
C6 C1 C2 120.94(11) . . ?
C1 C2 C3 115.51(12) . . ?
C1 C2 C11 122.81(11) . . ?
C3 C2 C11 121.68(12) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 C2 124.48(12) . . ?
C4 C3 H3 117.8 . . ?
C3 C4 C5 117.96(12) . . ?
C3 C4 C7 123.10(12) . . ?
C5 C4 C7 118.90(12) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.99(12) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 N2 119.94(11) . . ?
C5 C6 N2 118.08(11) . . ?
C5 C6 C1 121.98(12) . . ?
C4 C7 C8 112.40(12) . . ?
C4 C7 C9 108.18(12) . . ?
C4 C7 C10 109.25(12) . . ?
C8 C7 C9 109.46(13) . . ?
C10 C7 C8 108.05(14) . . ?
C10 C7 C9 109.47(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C12 111.42(11) . . ?
C2 C11 C13 109.41(12) . . ?
C2 C11 C14 109.72(11) . . ?
C12 C11 C13 107.68(11) . . ?
C12 C11 C14 108.28(12) . . ?
C14 C11 C13 110.32(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N2 119.49(11) . . ?
C16 C15 C20 121.45(12) . . ?
C20 C15 N2 119.06(11) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.08(13) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.08(13) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.52(13) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.87(13) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 N1 119.91(11) . . ?
C15 C20 C19 119.00(12) . . ?
C19 C20 N1 121.03(12) . . ?
C22 C21 N1 110.89(11) . . ?
C26 C21 N1 127.36(12) . . ?
C26 C21 C22 121.66(12) . . ?
C21 C22 O3 112.08(11) . . ?
C21 C22 C23 123.22(12) . . ?
C23 C22 O3 124.70(12) . . ?
C22 C23 C24 113.65(12) . . ?
C22 C23 C31 122.87(12) . . ?
C24 C23 C31 123.43(12) . . ?
C23 C24 H24 117.7 . . ?
C25 C24 C23 124.53(13) . . ?
C25 C24 H24 117.7 . . ?
C24 C25 C27 120.17(12) . . ?
C26 C25 C24 118.99(12) . . ?
C26 C25 C27 120.82(12) . . ?
C21 C26 C25 117.66(12) . . ?
C21 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C25 C27 C28 112.33(12) . . ?
C25 C27 C29 108.42(12) . . ?
C25 C27 C30 109.87(12) . . ?
C28 C27 C29 108.05(13) . . ?
C28 C27 C30 108.84(13) . . ?
C29 C27 C30 109.28(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C33 109.10(12) . . ?
C32 C31 C23 111.48(13) . . ?
C32 C31 C33 108.04(14) . . ?
C32 C31 C34 108.65(14) . . ?
C34 C31 C23 110.21(12) . . ?
C34 C31 C33 109.31(14) . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 H35 114.3 . . ?
N2 C35 C36 131.46(12) . . ?
C36 C35 H35 114.3 . . ?
C35 C36 C37 103.12(11) . . ?
C35 C36 C41 108.82(11) . . ?
C35 C36 C44 117.10(12) . . ?
C41 C36 C37 108.06(12) . . ?
C44 C36 C37 108.73(12) . . ?
C44 C36 C41 110.47(13) . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 C36 109.94(12) . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C37 C38 H38 109.3 . . ?
C39 C38 C37 109.37(13) . . ?
C39 C38 H38 109.3 . . ?
C45 C38 C37 109.54(13) . . ?
C45 C38 H38 109.3 . . ?
C45 C38 C39 109.92(14) . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C38 C39 C40 109.35(14) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C39 C40 H40 109.3 . . ?
C39 C40 C41 109.80(15) . . ?
C39 C40 C42 109.36(15) . . ?
C41 C40 H40 109.3 . . ?
C42 C40 H40 109.3 . . ?
C42 C40 C41 109.81(16) . . ?
C36 C41 H41A 109.9 . . ?
C36 C41 H41B 109.9 . . ?
C40 C41 C36 108.74(13) . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C40 C42 H42A 109.8 . . ?
C40 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 C40 109.59(14) . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C42 C43 H43 109.2 . . ?
C42 C43 C44 109.21(15) . . ?
C44 C43 H43 109.2 . . ?
C45 C43 C42 109.76(15) . . ?
C45 C43 H43 109.2 . . ?
C45 C43 C44 110.32(14) . . ?
C36 C44 H44A 109.9 . . ?
C36 C44 H44B 109.9 . . ?
C43 C44 C36 108.95(13) . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C38 C45 H45A 109.8 . . ?
C38 C45 H45B 109.8 . . ?
C43 C45 C38 109.53(13) . . ?
C43 C45 H45A 109.8 . . ?
C43 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
Cl4 Ga2 Cl6 110.01(2) . . ?
Cl4 Ga2 Cl7 107.53(2) . . ?
Cl5 Ga2 Cl4 111.30(2) . . ?
Cl5 Ga2 Cl6 108.68(2) . . ?
Cl5 Ga2 Cl7 109.23(3) . . ?
Cl7 Ga2 Cl6 110.091(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O2 C1 C2 -131.78(11) . . . . ?
P1 O2 C1 C6 51.26(15) . . . . ?
P1 O3 C22 C21 -6.85(14) . . . . ?
P1 O3 C22 C23 172.54(11) . . . . ?
P1 N1 C20 C15 44.87(17) . . . . ?
P1 N1 C20 C19 -132.44(12) . . . . ?
P1 N1 C21 C22 12.10(13) . . . . ?
P1 N1 C21 C26 -164.45(12) . . . . ?
O1 P1 O2 C1 -116.22(10) . . . . ?
O1 P1 O3 C22 137.93(9) . . . . ?
O1 P1 N1 C20 25.60(13) . . . . ?
O1 P1 N1 C21 -138.24(9) . . . . ?
O2 P1 O1 Ga1 -175.00(8) . . . . ?
O2 P1 O3 C22 -101.40(9) . . . . ?
O2 P1 N1 C20 -96.65(12) . . . . ?
O2 P1 N1 C21 99.50(9) . . . . ?
O2 C1 C2 C3 179.90(11) . . . . ?
O2 C1 C2 C11 -1.13(19) . . . . ?
O2 C1 C6 N2 2.02(18) . . . . ?
O2 C1 C6 C5 -178.40(12) . . . . ?
O3 P1 O1 Ga1 -53.10(11) . . . . ?
O3 P1 O2 C1 118.51(10) . . . . ?
O3 P1 N1 C20 149.27(11) . . . . ?
O3 P1 N1 C21 -14.57(10) . . . . ?
O3 C22 C23 C24 -174.26(12) . . . . ?
O3 C22 C23 C31 8.1(2) . . . . ?
N1 P1 O1 Ga1 61.65(11) . . . . ?
N1 P1 O2 C1 11.87(12) . . . . ?
N1 P1 O3 C22 12.60(10) . . . . ?
N1 C21 C22 O3 -3.71(15) . . . . ?
N1 C21 C22 C23 176.89(12) . . . . ?
N1 C21 C26 C25 178.63(13) . . . . ?
N2 C15 C16 C17 -179.30(13) . . . . ?
N2 C15 C20 N1 1.51(18) . . . . ?
N2 C15 C20 C19 178.88(12) . . . . ?
N2 C35 C36 C37 143.40(15) . . . . ?
N2 C35 C36 C41 -102.03(18) . . . . ?
N2 C35 C36 C44 24.1(2) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C1 C2 C11 C12 179.87(12) . . . . ?
C1 C2 C11 C13 -61.18(16) . . . . ?
C1 C2 C11 C14 59.97(17) . . . . ?
C2 C1 C6 N2 -174.90(12) . . . . ?
C2 C1 C6 C5 4.7(2) . . . . ?
C2 C3 C4 C5 1.4(2) . . . . ?
C2 C3 C4 C7 179.24(13) . . . . ?
C3 C2 C11 C12 -1.21(18) . . . . ?
C3 C2 C11 C13 117.73(14) . . . . ?
C3 C2 C11 C14 -121.12(14) . . . . ?
C3 C4 C5 C6 -0.13(19) . . . . ?
C3 C4 C7 C8 3.0(2) . . . . ?
C3 C4 C7 C9 -118.02(15) . . . . ?
C3 C4 C7 C10 122.88(16) . . . . ?
C4 C5 C6 N2 176.72(12) . . . . ?
C4 C5 C6 C1 -2.9(2) . . . . ?
C5 C4 C7 C8 -179.27(13) . . . . ?
C5 C4 C7 C9 59.76(17) . . . . ?
C5 C4 C7 C10 -59.34(18) . . . . ?
C6 N2 C15 C16 -118.12(14) . . . . ?
C6 N2 C15 C20 62.40(15) . . . . ?
C6 N2 C35 C36 6.5(2) . . . . ?
C6 C1 C2 C3 -3.21(18) . . . . ?
C6 C1 C2 C11 175.76(12) . . . . ?
C7 C4 C5 C6 -178.02(13) . . . . ?
C11 C2 C3 C4 -178.77(13) . . . . ?
C15 N2 C6 C1 -106.46(14) . . . . ?
C15 N2 C6 C5 73.94(15) . . . . ?
C15 N2 C35 C36 -171.24(13) . . . . ?
C15 C16 C17 C18 0.0(2) . . . . ?
C16 C15 C20 N1 -177.96(13) . . . . ?
C16 C15 C20 C19 -0.6(2) . . . . ?
C16 C17 C18 C19 0.2(2) . . . . ?
C17 C18 C19 C20 -0.6(2) . . . . ?
C18 C19 C20 N1 178.16(13) . . . . ?
C18 C19 C20 C15 0.8(2) . . . . ?
C20 N1 C21 C22 -152.14(12) . . . . ?
C20 N1 C21 C26 31.3(2) . . . . ?
C20 C15 C16 C17 0.2(2) . . . . ?
C21 N1 C20 C15 -153.89(12) . . . . ?
C21 N1 C20 C19 28.80(19) . . . . ?
C21 C22 C23 C24 5.1(2) . . . . ?
C21 C22 C23 C31 -172.55(13) . . . . ?
C22 C21 C26 C25 2.4(2) . . . . ?
C22 C23 C24 C25 -0.4(2) . . . . ?
C22 C23 C31 C32 176.06(14) . . . . ?
C22 C23 C31 C33 56.82(18) . . . . ?
C22 C23 C31 C34 -63.20(19) . . . . ?
C23 C24 C25 C26 -3.1(2) . . . . ?
C23 C24 C25 C27 175.12(13) . . . . ?
C24 C23 C31 C32 -1.3(2) . . . . ?
C24 C23 C31 C33 -120.56(15) . . . . ?
C24 C23 C31 C34 119.41(16) . . . . ?
C24 C25 C26 C21 2.0(2) . . . . ?
C24 C25 C27 C28 175.14(13) . . . . ?
C24 C25 C27 C29 -65.54(17) . . . . ?
C24 C25 C27 C30 53.83(18) . . . . ?
C26 C21 C22 O3 173.07(12) . . . . ?
C26 C21 C22 C23 -6.3(2) . . . . ?
C26 C25 C27 C28 -6.71(19) . . . . ?
C26 C25 C27 C29 112.62(15) . . . . ?
C26 C25 C27 C30 -128.02(15) . . . . ?
C27 C25 C26 C21 -176.17(12) . . . . ?
C31 C23 C24 C25 177.17(14) . . . . ?
C35 N2 C6 C1 75.76(17) . . . . ?
C35 N2 C6 C5 -103.84(15) . . . . ?
C35 N2 C15 C16 59.80(17) . . . . ?
C35 N2 C15 C20 -119.68(14) . . . . ?
C35 C36 C37 C38 175.52(12) . . . . ?
C35 C36 C41 C40 -171.45(15) . . . . ?
C35 C36 C44 C43 175.21(14) . . . . ?
C36 C37 C38 C39 -60.58(17) . . . . ?
C36 C37 C38 C45 59.96(16) . . . . ?
C37 C36 C41 C40 -60.14(18) . . . . ?
C37 C36 C44 C43 58.93(17) . . . . ?
C37 C38 C39 C40 60.30(18) . . . . ?
C37 C38 C45 C43 -60.15(18) . . . . ?
C38 C39 C40 C41 -61.05(19) . . . . ?
C38 C39 C40 C42 59.50(18) . . . . ?
C39 C38 C45 C43 60.05(17) . . . . ?
C39 C40 C41 C36 61.3(2) . . . . ?
C39 C40 C42 C43 -59.42(18) . . . . ?
C40 C42 C43 C44 -61.45(19) . . . . ?
C40 C42 C43 C45 59.60(18) . . . . ?
C41 C36 C37 C38 60.41(15) . . . . ?
C41 C36 C44 C43 -59.49(17) . . . . ?
C41 C40 C42 C43 61.12(19) . . . . ?
C42 C40 C41 C36 -58.98(19) . . . . ?
C42 C43 C44 C36 60.36(18) . . . . ?
C42 C43 C45 C38 -59.73(17) . . . . ?
C44 C36 C37 C38 -59.52(16) . . . . ?
C44 C36 C41 C40 58.69(18) . . . . ?
C44 C43 C45 C38 60.66(19) . . . . ?
C45 C38 C39 C40 -60.00(17) . . . . ?
C45 C43 C44 C36 -60.35(19) . . . . ?

####################################################################### 
# 
# 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_2007_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2353327'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
loop_
_audit_author_email
skarnbr@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V122 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_smtbx_masks_special_details     ?
_audit_creation_date             2023-06-16
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    colourless
_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. Restrained distances
 F13A-C75 \\sim F13B-C75
 with sigma of 0.02
 F3A-C59A \\sim F3B-C59B
 with sigma of 0.02
 F15A-C75 \\sim F15B-C75
 with sigma of 0.02
 F1A-F3A \\sim F1B-F3B
 with sigma of 0.04
 F2A-F3A \\sim F2B-F3B
 with sigma of 0.04
 F3A-C57 \\sim F3B-C57
 with sigma of 0.04
 F14A-C75 \\sim F14B-C75
 with sigma of 0.02
 F1A-C59A \\sim F1B-C59B
 with sigma of 0.02
 F2A-C59A \\sim F2B-C59B
 with sigma of 0.02
 C57-C59A \\sim C57-C59B
 with sigma of 0.02
 F1A-F2A \\sim F1B-F2B
 with sigma of 0.04
 F1A-C57 \\sim F1B-C57
 with sigma of 0.04
 F2A-C57 \\sim F2B-C57
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 F13A, F14A, F15A, C75
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.001
 F13B, F14B, F15B, C75
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.001
 F1B, F2B, F3B, C57, C59B
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.001
 F1A, F2A, F3A, C57, C59A
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.001
 F22, F23, F24, C84
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C84
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(1)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(C59B)=1-FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C59A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C35(H35), C38(H38), C40(H40), C43(H43)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C44(H44A,
 H44B), C45(H45A,H45B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C31(H31), C32(H32), C33(H33), C34(H34),
 C46(H46), C47(H47), C49(H49), C50(H50), C54(H54), C56(H56), C58(H58), C62(H62),
  C64(H64), C66(H66), C70(H70), C72(H72), C74(H74), C78(H78), C80(H80), C82(H82)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C86 H85 B F24 N5 O3 P'
_chemical_formula_moiety         'C52 H70 N4 O3 P, C32 H12 B F24, 1[CH3CN]'
_chemical_formula_weight         1734.36
_chemical_melting_point          ?
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.1449(17)
_cell_length_b                   18.623(3)
_cell_length_c                   20.405(3)
_cell_angle_alpha                70.624(3)
_cell_angle_beta                 73.911(4)
_cell_angle_gamma                75.970(4)
_cell_volume                     4125.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9739
_cell_measurement_theta_min      2.170
_cell_measurement_theta_max      28.831
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'from a mixture of chloroform, pentane and acetonitrile.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.578
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7890
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1547 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.7890.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.993
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            89259
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         28.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21505
_reflns_number_gt                16187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-16 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
'One molecule of acetonitrile was found on a poorly ordered position. Attempt to model it with three split positions on special positions failed due to beeing unstable during anisotropic refinement.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+2.8552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         21505
_refine_ls_number_parameters     1133
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1551
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
B B 0.0013 0.0007 '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'

_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_
_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 0.26566(4) 0.52184(2) 0.78251(2) 0.00972(9) Uani 1 1 d . . . . .
O1 O 0.16940(11) 0.51926(7) 0.75458(7) 0.0145(3) Uani 1 1 d . . . . .
O2 O 0.33259(10) 0.43781(7) 0.81793(6) 0.0115(2) Uani 1 1 d . . . . .
O3 O 0.22674(10) 0.56137(7) 0.84579(6) 0.0113(2) Uani 1 1 d . . . . .
N1 N 0.38459(12) 0.55549(8) 0.72893(7) 0.0112(3) Uani 1 1 d . . . . .
N2 N 0.21931(12) 0.68749(8) 0.72333(7) 0.0098(3) Uani 1 1 d . . . . .
N3 N 0.08150(12) 0.73828(8) 0.64906(8) 0.0113(3) Uani 1 1 d . . . . .
N4 N -0.00096(15) 0.71817(10) 0.47285(8) 0.0205(3) Uani 1 1 d . . . . .
C1 C 0.45334(14) 0.43708(10) 0.80145(9) 0.0111(3) Uani 1 1 d . . . . .
C2 C 0.48384(15) 0.50563(10) 0.75194(9) 0.0112(3) Uani 1 1 d . . . . .
C3 C 0.59739(15) 0.51833(10) 0.73195(9) 0.0130(3) Uani 1 1 d . . . . .
H3 H 0.617143 0.566143 0.700400 0.016 Uiso 1 1 calc R U . . .
C4 C 0.68281(15) 0.45901(10) 0.75930(9) 0.0137(3) Uani 1 1 d . . . . .
C5 C 0.64983(15) 0.38988(10) 0.80613(9) 0.0126(3) Uani 1 1 d . . . . .
H5 H 0.708956 0.349860 0.823467 0.015 Uiso 1 1 calc R U . . .
C6 C 0.53487(15) 0.37581(10) 0.82918(9) 0.0113(3) Uani 1 1 d . . . . .
C7 C 0.50255(15) 0.29735(10) 0.87743(9) 0.0129(3) Uani 1 1 d . . . . .
C8 C 0.41544(18) 0.30608(11) 0.94624(10) 0.0198(4) Uani 1 1 d . . . . .
H8A H 0.449475 0.328275 0.971840 0.030 Uiso 1 1 calc R U . . .
H8B H 0.397247 0.255307 0.976300 0.030 Uiso 1 1 calc R U . . .
H8C H 0.344060 0.340212 0.934459 0.030 Uiso 1 1 calc R U . . .
C9 C 0.60983(17) 0.23975(11) 0.89835(11) 0.0201(4) Uani 1 1 d . . . . .
H9A H 0.665086 0.230954 0.855429 0.030 Uiso 1 1 calc R U . . .
H9B H 0.586103 0.190793 0.929570 0.030 Uiso 1 1 calc R U . . .
H9C H 0.646785 0.260737 0.923408 0.030 Uiso 1 1 calc R U . . .
C10 C 0.44823(18) 0.26388(11) 0.83682(11) 0.0203(4) Uani 1 1 d . . . . .
H10A H 0.380183 0.300296 0.822372 0.030 Uiso 1 1 calc R U . . .
H10B H 0.424414 0.214813 0.867653 0.030 Uiso 1 1 calc R U . . .
H10C H 0.505413 0.255165 0.794495 0.030 Uiso 1 1 calc R U . . .
C11 C 0.81029(16) 0.47116(11) 0.73484(10) 0.0181(4) Uani 1 1 d . . . . .
C12 C 0.84537(17) 0.48913(13) 0.65343(11) 0.0224(4) Uani 1 1 d . . . . .
H12A H 0.836236 0.445932 0.639190 0.034 Uiso 1 1 calc R U . . .
H12B H 0.926668 0.496787 0.637291 0.034 Uiso 1 1 calc R U . . .
H12C H 0.795600 0.536144 0.631899 0.034 Uiso 1 1 calc R U . . .
C13 C 0.89313(19) 0.40112(16) 0.76779(15) 0.0420(7) Uani 1 1 d . . . . .
H13A H 0.869193 0.388113 0.819757 0.063 Uiso 1 1 calc R U . . .
H13B H 0.972227 0.412991 0.752789 0.063 Uiso 1 1 calc R U . . .
H13C H 0.891257 0.357209 0.752024 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8236(2) 0.54075(16) 0.75532(13) 0.0339(5) Uani 1 1 d . . . . .
H14A H 0.776782 0.587574 0.730882 0.051 Uiso 1 1 calc R U . . .
H14B H 0.905439 0.547038 0.741226 0.051 Uiso 1 1 calc R U . . .
H14C H 0.796967 0.531857 0.806874 0.051 Uiso 1 1 calc R U . . .
C15 C 0.26310(15) 0.62859(10) 0.84258(9) 0.0111(3) Uani 1 1 d . . . . .
C16 C 0.28999(15) 0.63460(10) 0.90283(9) 0.0129(3) Uani 1 1 d . . . . .
C17 C 0.32498(16) 0.70363(11) 0.89561(10) 0.0164(4) Uani 1 1 d . . . . .
H17 H 0.342304 0.709580 0.935959 0.020 Uiso 1 1 calc R U . . .
C18 C 0.33610(16) 0.76456(10) 0.83270(10) 0.0162(4) Uani 1 1 d . . . . .
C19 C 0.30694(15) 0.75580(10) 0.77496(9) 0.0132(3) Uani 1 1 d . . . . .
H19 H 0.315544 0.795104 0.730937 0.016 Uiso 1 1 calc R U . . .
C20 C 0.26541(14) 0.69038(10) 0.78077(9) 0.0108(3) Uani 1 1 d . . . . .
C21 C 0.3734(2) 0.83988(12) 0.82651(11) 0.0249(4) Uani 1 1 d . . . . .
C22 C 0.2745(2) 0.90729(12) 0.80773(13) 0.0296(5) Uani 1 1 d . . . . .
H22A H 0.257298 0.908620 0.763134 0.044 Uiso 1 1 calc R U . . .
H22B H 0.298378 0.956002 0.802149 0.044 Uiso 1 1 calc R U . . .
H22C H 0.204927 0.900177 0.845943 0.044 Uiso 1 1 calc R U . . .
C23 C 0.4832(2) 0.85234(14) 0.76711(14) 0.0353(6) Uani 1 1 d . . . . .
H23A H 0.466778 0.854986 0.721905 0.053 Uiso 1 1 calc R U . . .
H23B H 0.546166 0.809247 0.778628 0.053 Uiso 1 1 calc R U . . .
H23C H 0.506687 0.900709 0.762975 0.053 Uiso 1 1 calc R U . . .
C24 C 0.4002(3) 0.83883(15) 0.89583(14) 0.0440(7) Uani 1 1 d . . . . .
H24A H 0.426843 0.886919 0.889146 0.066 Uiso 1 1 calc R U . . .
H24B H 0.461097 0.794896 0.909082 0.066 Uiso 1 1 calc R U . . .
H24C H 0.329792 0.834010 0.933661 0.066 Uiso 1 1 calc R U . . .
C25 C 0.27892(17) 0.57055(10) 0.97430(9) 0.0153(3) Uani 1 1 d . . . . .
C26 C 0.31229(19) 0.59307(12) 1.03129(10) 0.0214(4) Uani 1 1 d . . . . .
H26A H 0.259412 0.639438 1.040089 0.032 Uiso 1 1 calc R U . . .
H26B H 0.392214 0.603514 1.014695 0.032 Uiso 1 1 calc R U . . .
H26C H 0.306520 0.550633 1.075428 0.032 Uiso 1 1 calc R U . . .
C27 C 0.36043(19) 0.49590(11) 0.96467(10) 0.0229(4) Uani 1 1 d . . . . .
H27A H 0.359286 0.457319 1.011118 0.034 Uiso 1 1 calc R U . . .
H27B H 0.439684 0.506638 0.943104 0.034 Uiso 1 1 calc R U . . .
H27C H 0.334330 0.476084 0.933641 0.034 Uiso 1 1 calc R U . . .
C28 C 0.15235(18) 0.55650(12) 1.00244(10) 0.0218(4) Uani 1 1 d . . . . .
H28A H 0.101866 0.603873 1.010591 0.033 Uiso 1 1 calc R U . . .
H28B H 0.146443 0.514987 1.047246 0.033 Uiso 1 1 calc R U . . .
H28C H 0.128115 0.541707 0.967400 0.033 Uiso 1 1 calc R U . . .
C29 C 0.39148(15) 0.61656(10) 0.66440(9) 0.0115(3) Uani 1 1 d . . . . .
C30 C 0.31139(14) 0.68507(10) 0.66107(9) 0.0107(3) Uani 1 1 d . . . . .
C31 C 0.32451(15) 0.74632(10) 0.59864(9) 0.0128(3) Uani 1 1 d . . . . .
H31 H 0.273332 0.794132 0.596656 0.015 Uiso 1 1 calc R U . . .
C32 C 0.41144(16) 0.73805(10) 0.53958(9) 0.0151(3) Uani 1 1 d . . . . .
H32 H 0.418815 0.779784 0.497294 0.018 Uiso 1 1 calc R U . . .
C33 C 0.48743(16) 0.66872(10) 0.54247(9) 0.0144(3) Uani 1 1 d . . . . .
H33 H 0.545792 0.662572 0.501782 0.017 Uiso 1 1 calc R U . . .
C34 C 0.47828(15) 0.60816(10) 0.60493(9) 0.0126(3) Uani 1 1 d . . . . .
H34 H 0.531243 0.561032 0.607054 0.015 Uiso 1 1 calc R U . . .
C35 C 0.11470(15) 0.74676(10) 0.71083(9) 0.0105(3) Uani 1 1 d . . . . .
H35 H 0.139068 0.798453 0.695688 0.013 Uiso 1 1 calc R U . . .
C36 C 0.00713(15) 0.74631(10) 0.77495(9) 0.0129(3) Uani 1 1 d . . . . .
C37 C -0.09426(15) 0.80497(10) 0.74460(10) 0.0149(3) Uani 1 1 d . . . . .
H37A H -0.070474 0.856364 0.721856 0.018 Uiso 1 1 calc R U . . .
H37B H -0.111931 0.788410 0.707799 0.018 Uiso 1 1 calc R U . . .
C38 C -0.20404(16) 0.81084(11) 0.80390(11) 0.0195(4) Uani 1 1 d . . . . .
H38 H -0.268260 0.848196 0.782918 0.023 Uiso 1 1 calc R U . . .
C39 C -0.24043(17) 0.73144(12) 0.83843(12) 0.0246(4) Uani 1 1 d . . . . .
H39A H -0.257924 0.713522 0.802415 0.030 Uiso 1 1 calc R U . . .
H39B H -0.311446 0.734616 0.876275 0.030 Uiso 1 1 calc R U . . .
C40 C -0.14122(18) 0.67402(12) 0.87042(11) 0.0265(5) Uani 1 1 d . . . . .
H40 H -0.165715 0.622270 0.893758 0.032 Uiso 1 1 calc R U . . .
C41 C -0.03226(16) 0.66725(11) 0.81053(10) 0.0186(4) Uani 1 1 d . . . . .
H41A H 0.031033 0.629044 0.830567 0.022 Uiso 1 1 calc R U . . .
H41B H -0.050293 0.649236 0.774760 0.022 Uiso 1 1 calc R U . . .
C42 C -0.11417(19) 0.70169(15) 0.92562(11) 0.0325(6) Uani 1 1 d . . . . .
H42A H -0.050065 0.664887 0.945972 0.039 Uiso 1 1 calc R U . . .
H42B H -0.183430 0.704175 0.964728 0.039 Uiso 1 1 calc R U . . .
C43 C -0.07911(18) 0.78173(14) 0.89078(11) 0.0270(5) Uani 1 1 d . . . . .
H43 H -0.061705 0.799685 0.927342 0.032 Uiso 1 1 calc R U . . .
C44 C 0.03053(17) 0.77644(12) 0.83132(10) 0.0194(4) Uani 1 1 d . . . . .
H44A H 0.095343 0.741104 0.852046 0.023 Uiso 1 1 calc R U . . .
H44B H 0.053505 0.828048 0.808327 0.023 Uiso 1 1 calc R U . . .
C45 C -0.17820(18) 0.83900(13) 0.85979(12) 0.0262(4) Uani 1 1 d . . . . .
H45A H -0.155719 0.890818 0.837622 0.031 Uiso 1 1 calc R U . . .
H45B H -0.248400 0.842734 0.898072 0.031 Uiso 1 1 calc R U . . .
C46 C 0.07507(15) 0.66785(10) 0.64547(9) 0.0123(3) Uani 1 1 d . . . . .
H46 H 0.091910 0.623234 0.683075 0.015 Uiso 1 1 calc R U . . .
C47 C 0.04504(15) 0.66009(11) 0.58914(9) 0.0146(3) Uani 1 1 d . . . . .
H47 H 0.038225 0.610417 0.588939 0.018 Uiso 1 1 calc R U . . .
C48 C 0.02353(15) 0.72519(11) 0.53023(9) 0.0152(3) Uani 1 1 d . . . . .
C49 C 0.03138(16) 0.79769(11) 0.53589(10) 0.0171(4) Uani 1 1 d . . . . .
H49 H 0.017188 0.843333 0.498652 0.020 Uiso 1 1 calc R U . . .
C50 C 0.05918(16) 0.80190(10) 0.59450(10) 0.0154(3) Uani 1 1 d . . . . .
H50 H 0.063168 0.851015 0.597478 0.018 Uiso 1 1 calc R U . . .
C51 C -0.0059(2) 0.78449(15) 0.40942(11) 0.0307(5) Uani 1 1 d . . . . .
H51A H -0.069843 0.825050 0.420918 0.046 Uiso 1 1 calc R U . . .
H51B H -0.018885 0.768340 0.371459 0.046 Uiso 1 1 calc R U . . .
H51C H 0.067600 0.804399 0.393509 0.046 Uiso 1 1 calc R U . . .
C52 C -0.0070(2) 0.64243(14) 0.46831(12) 0.0274(5) Uani 1 1 d . . . . .
H52A H 0.068147 0.608644 0.471410 0.041 Uiso 1 1 calc R U . . .
H52B H -0.025855 0.648347 0.422906 0.041 Uiso 1 1 calc R U . . .
H52C H -0.067428 0.619602 0.507587 0.041 Uiso 1 1 calc R U . . .
F1A F 0.650(2) 1.0844(6) 0.3804(6) 0.055(3) Uani 0.31(2) 1 d D . P A 1
F1B F 0.6015(6) 1.0861(2) 0.3952(3) 0.0429(11) Uani 0.69(2) 1 d D . P A 2
F2A F 0.7899(7) 1.0436(7) 0.4302(8) 0.051(2) Uani 0.31(2) 1 d D . P A 1
F2B F 0.7791(4) 1.0590(3) 0.3977(6) 0.075(2) Uani 0.69(2) 1 d D . P A 2
F3A F 0.6204(11) 1.0583(10) 0.4941(7) 0.039(2) Uani 0.31(2) 1 d D . P A 1
F3B F 0.6515(10) 1.0557(5) 0.4935(3) 0.067(2) Uani 0.69(2) 1 d D . P A 2
F4 F 0.75843(12) 0.78008(8) 0.62055(6) 0.0303(3) Uani 1 1 d . . . . .
F5 F 0.74080(12) 0.69254(7) 0.57870(6) 0.0280(3) Uani 1 1 d . . . . .
F6 F 0.58915(11) 0.75811(8) 0.62816(6) 0.0268(3) Uani 1 1 d . . . . .
F7 F 0.30979(12) 0.69451(9) 0.32535(7) 0.0379(4) Uani 1 1 d . . . . .
F8 F 0.27801(11) 0.68050(10) 0.43663(8) 0.0383(4) Uani 1 1 d . . . . .
F9 F 0.33544(12) 0.58154(8) 0.39761(9) 0.0401(4) Uani 1 1 d . . . . .
F10 F 0.72614(11) 0.46996(7) 0.42163(8) 0.0324(3) Uani 1 1 d . . . . .
F11 F 0.86007(10) 0.53911(8) 0.36675(8) 0.0337(3) Uani 1 1 d . . . . .
F12 F 0.77824(14) 0.53413(8) 0.47490(7) 0.0372(3) Uani 1 1 d . . . . .
F13A F 0.3672(7) 0.9562(6) 0.0958(4) 0.0430(13) Uani 0.59(2) 1 d D . P B 1
F13B F 0.4170(12) 1.0529(4) 0.0806(8) 0.0313(19) Uani 0.41(2) 1 d D . P B 2
F14A F 0.4486(9) 1.0528(3) 0.0774(6) 0.0301(12) Uani 0.59(2) 1 d D . P B 1
F14B F 0.5707(5) 0.9698(9) 0.0682(4) 0.0414(19) Uani 0.41(2) 1 d D . P B 2
F15A F 0.5520(7) 0.9428(5) 0.0736(3) 0.0417(14) Uani 0.59(2) 1 d D . P B 1
F15B F 0.4049(15) 0.9370(5) 0.0931(6) 0.0422(19) Uani 0.41(2) 1 d D . P B 2
F16 F 0.14099(11) 0.99504(8) 0.32527(7) 0.0316(3) Uani 1 1 d . . . . .
F17 F 0.23485(12) 1.04008(8) 0.37298(7) 0.0340(3) Uani 1 1 d . . . . .
F18 F 0.21538(12) 0.92078(9) 0.41359(7) 0.0405(4) Uani 1 1 d . . . . .
F19 F 0.89515(15) 0.67050(10) 0.14367(9) 0.0493(4) Uani 1 1 d . . . . .
F20 F 0.84008(15) 0.77472(13) 0.06778(8) 0.0593(5) Uani 1 1 d . . . . .
F21 F 1.02169(13) 0.73745(11) 0.06868(8) 0.0502(4) Uani 1 1 d . . . . .
F22 F 1.01704(17) 0.98279(13) 0.21011(14) 0.0779(7) Uani 1 1 d . . . . .
F23 F 1.14388(16) 0.91683(14) 0.14662(10) 0.0734(6) Uani 1 1 d . . . . .
F24 F 1.1129(2) 0.87640(15) 0.25838(12) 0.0914(9) Uani 1 1 d . . . . .
C53 C 0.66634(15) 0.85530(10) 0.39145(9) 0.0125(3) Uani 1 1 d . . . . .
C54 C 0.67944(15) 0.80144(10) 0.45704(9) 0.0127(3) Uani 1 1 d . . . . .
H54 H 0.682369 0.748354 0.462573 0.015 Uiso 1 1 calc R U . . .
C55 C 0.68833(16) 0.82313(10) 0.51448(9) 0.0142(3) Uani 1 1 d . . . . .
C56 C 0.68731(18) 0.89948(11) 0.50836(10) 0.0191(4) Uani 1 1 d . . . . .
H56 H 0.694027 0.914271 0.547206 0.023 Uiso 1 1 calc R U . . .
C57 C 0.67611(19) 0.95420(11) 0.44343(10) 0.0204(4) Uani 1 1 d D . . . .
C58 C 0.66455(17) 0.93229(10) 0.38710(9) 0.0172(4) Uani 1 1 d . . . . .
H58 H 0.655067 0.971030 0.343989 0.021 Uiso 1 1 calc R U . . .
C59A C 0.6816(13) 1.0347(7) 0.4377(7) 0.0297(15) Uani 0.31(2) 1 d D . P A 1
C59B C 0.6767(6) 1.0377(3) 0.4333(3) 0.0280(8) Uani 0.69(2) 1 d D . P A 2
C60 C 0.69423(17) 0.76377(11) 0.58509(10) 0.0173(4) Uani 1 1 d . . . . .
C61 C 0.61575(15) 0.74656(10) 0.34838(8) 0.0110(3) Uani 1 1 d . . . . .
C62 C 0.69744(15) 0.67902(10) 0.36616(9) 0.0124(3) Uani 1 1 d . . . . .
H62 H 0.775266 0.683751 0.362352 0.015 Uiso 1 1 calc R U . . .
C63 C 0.66766(15) 0.60555(10) 0.38912(9) 0.0133(3) Uani 1 1 d . . . . .
C64 C 0.55549(16) 0.59540(10) 0.39425(10) 0.0153(3) Uani 1 1 d . . . . .
H64 H 0.535489 0.545297 0.409261 0.018 Uiso 1 1 calc R U . . .
C65 C 0.47402(15) 0.66093(10) 0.37670(9) 0.0134(3) Uani 1 1 d . . . . .
C66 C 0.50334(15) 0.73436(10) 0.35449(9) 0.0120(3) Uani 1 1 d . . . . .
H66 H 0.444959 0.777913 0.343014 0.014 Uiso 1 1 calc R U . . .
C67 C 0.35084(17) 0.65389(11) 0.38370(10) 0.0185(4) Uani 1 1 d . . . . .
C68 C 0.75693(17) 0.53725(11) 0.41253(11) 0.0192(4) Uani 1 1 d . . . . .
C69 C 0.54983(16) 0.89468(10) 0.28685(9) 0.0131(3) Uani 1 1 d . . . . .
C70 C 0.44431(16) 0.91840(10) 0.33022(9) 0.0143(3) Uani 1 1 d . . . . .
H70 H 0.439824 0.907316 0.379724 0.017 Uiso 1 1 calc R U . . .
C71 C 0.34616(16) 0.95761(10) 0.30298(10) 0.0156(3) Uani 1 1 d . . . . .
C72 C 0.34956(17) 0.97715(10) 0.23084(10) 0.0176(4) Uani 1 1 d . . . . .
H72 H 0.282490 1.003464 0.212224 0.021 Uiso 1 1 calc R U . . .
C73 C 0.45471(17) 0.95690(10) 0.18646(9) 0.0164(4) Uani 1 1 d . . . . .
C74 C 0.55179(16) 0.91679(10) 0.21375(9) 0.0146(3) Uani 1 1 d . . . . .
H74 H 0.621955 0.903815 0.181997 0.018 Uiso 1 1 calc R U . . .
C75 C 0.45871(18) 0.97767(11) 0.10803(10) 0.0196(3) Uani 1 1 d D . . . .
C76 C 0.23498(18) 0.97803(12) 0.35294(11) 0.0214(4) Uani 1 1 d . . . . .
C77 C 0.77707(16) 0.83142(10) 0.26377(9) 0.0138(3) Uani 1 1 d . . . . .
C78 C 0.86455(17) 0.87201(11) 0.25712(10) 0.0188(4) Uani 1 1 d . . . . .
H78 H 0.853547 0.901727 0.289012 0.023 Uiso 1 1 calc R U . . .
C79 C 0.96740(18) 0.87038(14) 0.20531(11) 0.0260(5) Uani 1 1 d . . . . .
C80 C 0.98752(18) 0.82838(15) 0.15725(11) 0.0283(5) Uani 1 1 d . . . . .
H80 H 1.057620 0.827266 0.122109 0.034 Uiso 1 1 calc R U . . .
C81 C 0.90185(18) 0.78783(13) 0.16200(10) 0.0233(4) Uani 1 1 d . . . . .
C82 C 0.79996(16) 0.78920(11) 0.21452(9) 0.0172(4) Uani 1 1 d . . . . .
H82 H 0.743606 0.760270 0.217032 0.021 Uiso 1 1 calc R U . . .
C83 C 0.9152(2) 0.74253(17) 0.11108(12) 0.0349(6) Uani 1 1 d . . . . .
C84 C 1.0584(2) 0.91260(18) 0.20472(14) 0.0411(5) Uani 1 1 d . . . . .
B1 B 0.65341(17) 0.83279(11) 0.32289(10) 0.0115(4) Uani 1 1 d . . . . .


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 1.4521(14) . ?
P1 O2 1.6095(13) . ?
P1 O3 1.5990(13) . ?
P1 N1 1.6683(15) . ?
O2 C1 1.409(2) . ?
O3 C15 1.401(2) . ?
N1 C2 1.420(2) . ?
N1 C29 1.423(2) . ?
N2 C20 1.453(2) . ?
N2 C30 1.447(2) . ?
N2 C35 1.487(2) . ?
N3 C35 1.490(2) . ?
N3 C46 1.360(2) . ?
N3 C50 1.361(2) . ?
N4 C48 1.338(2) . ?
N4 C51 1.467(3) . ?
N4 C52 1.464(3) . ?
C1 C2 1.398(2) . ?
C1 C6 1.392(2) . ?
C2 C3 1.381(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(2) . ?
C4 C5 1.397(2) . ?
C4 C11 1.537(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(2) . ?
C6 C7 1.539(2) . ?
C7 C8 1.537(2) . ?
C7 C9 1.535(3) . ?
C7 C10 1.535(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.536(3) . ?
C11 C13 1.524(3) . ?
C11 C14 1.542(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.401(2) . ?
C15 C20 1.396(2) . ?
C16 C17 1.400(3) . ?
C16 C25 1.544(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(2) . ?
C18 C19 1.388(3) . ?
C18 C21 1.532(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(2) . ?
C21 C22 1.539(3) . ?
C21 C23 1.539(3) . ?
C21 C24 1.530(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.536(3) . ?
C25 C27 1.535(3) . ?
C25 C28 1.539(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.399(2) . ?
C29 C34 1.395(2) . ?
C30 C31 1.400(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(2) . ?
C34 H34 0.9500 . ?
C35 H35 1.0000 . ?
C35 C36 1.571(2) . ?
C36 C37 1.554(2) . ?
C36 C41 1.537(2) . ?
C36 C44 1.551(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.542(3) . ?
C38 H38 1.0000 . ?
C38 C39 1.527(3) . ?
C38 C45 1.533(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.539(3) . ?
C40 H40 1.0000 . ?
C40 C41 1.545(3) . ?
C40 C42 1.521(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.532(4) . ?
C43 H43 1.0000 . ?
C43 C44 1.541(3) . ?
C43 C45 1.529(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46 0.9500 . ?
C46 C47 1.358(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.427(2) . ?
C48 C49 1.420(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.360(3) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
F1A C59A 1.313(12) . ?
F1B C59B 1.334(5) . ?
F2A C59A 1.325(13) . ?
F2B C59B 1.334(7) . ?
F3A C59A 1.333(12) . ?
F3B C59B 1.315(6) . ?
F4 C60 1.340(2) . ?
F5 C60 1.344(2) . ?
F6 C60 1.340(2) . ?
F7 C67 1.337(2) . ?
F8 C67 1.345(2) . ?
F9 C67 1.330(2) . ?
F10 C68 1.334(2) . ?
F11 C68 1.339(2) . ?
F12 C68 1.348(2) . ?
F13A C75 1.375(4) . ?
F13B C75 1.352(7) . ?
F14A C75 1.321(5) . ?
F14B C75 1.379(6) . ?
F15A C75 1.305(5) . ?
F15B C75 1.264(7) . ?
F16 C76 1.336(2) . ?
F17 C76 1.347(2) . ?
F18 C76 1.345(2) . ?
F19 C83 1.333(3) . ?
F20 C83 1.343(3) . ?
F21 C83 1.344(3) . ?
F22 C84 1.311(4) . ?
F23 C84 1.336(3) . ?
F24 C84 1.337(3) . ?
C53 C54 1.405(2) . ?
C53 C58 1.402(2) . ?
C53 B1 1.643(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.398(2) . ?
C55 C56 1.383(3) . ?
C55 C60 1.505(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.396(3) . ?
C57 C58 1.391(3) . ?
C57 C59A 1.482(12) . ?
C57 C59B 1.501(6) . ?
C58 H58 0.9500 . ?
C61 C62 1.411(2) . ?
C61 C66 1.403(2) . ?
C61 B1 1.652(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.394(2) . ?
C63 C64 1.391(3) . ?
C63 C68 1.496(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(3) . ?
C65 C66 1.392(2) . ?
C65 C67 1.497(3) . ?
C66 H66 0.9500 . ?
C69 C70 1.406(3) . ?
C69 C74 1.405(2) . ?
C69 B1 1.643(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.392(3) . ?
C71 C72 1.385(3) . ?
C71 C76 1.501(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.395(3) . ?
C73 C74 1.385(3) . ?
C73 C75 1.506(2) . ?
C74 H74 0.9500 . ?
C77 C78 1.400(3) . ?
C77 C82 1.403(3) . ?
C77 B1 1.646(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.396(3) . ?
C79 C80 1.384(3) . ?
C79 C84 1.499(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.392(3) . ?
C81 C82 1.396(3) . ?
C81 C83 1.497(3) . ?
C82 H82 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
O1 P1 O2 113.47(7) . . ?
O1 P1 O3 113.49(7) . . ?
O1 P1 N1 121.48(8) . . ?
O2 P1 N1 95.56(7) . . ?
O3 P1 O2 102.94(7) . . ?
O3 P1 N1 107.14(7) . . ?
C1 O2 P1 110.68(10) . . ?
C15 O3 P1 123.92(10) . . ?
C2 N1 P1 108.73(11) . . ?
C2 N1 C29 123.17(14) . . ?
C29 N1 P1 127.50(12) . . ?
C20 N2 C35 113.03(13) . . ?
C30 N2 C20 110.36(13) . . ?
C30 N2 C35 115.52(13) . . ?
C46 N3 C35 121.21(14) . . ?
C46 N3 C50 119.18(15) . . ?
C50 N3 C35 119.60(15) . . ?
C48 N4 C51 120.22(18) . . ?
C48 N4 C52 120.77(17) . . ?
C52 N4 C51 118.46(17) . . ?
C2 C1 O2 111.93(14) . . ?
C6 C1 O2 125.23(14) . . ?
C6 C1 C2 122.83(15) . . ?
C1 C2 N1 110.74(15) . . ?
C3 C2 N1 128.30(15) . . ?
C3 C2 C1 120.96(16) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.43(16) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C11 118.89(15) . . ?
C5 C4 C3 118.94(16) . . ?
C5 C4 C11 122.14(16) . . ?
C4 C5 H5 117.9 . . ?
C4 C5 C6 124.15(16) . . ?
C6 C5 H5 117.9 . . ?
C1 C6 C5 114.53(15) . . ?
C1 C6 C7 122.64(15) . . ?
C5 C6 C7 122.72(15) . . ?
C8 C7 C6 111.09(14) . . ?
C9 C7 C6 111.57(15) . . ?
C9 C7 C8 107.81(15) . . ?
C10 C7 C6 108.64(14) . . ?
C10 C7 C8 109.36(16) . . ?
C10 C7 C9 108.32(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C14 109.80(17) . . ?
C12 C11 C4 108.82(15) . . ?
C12 C11 C14 108.13(17) . . ?
C13 C11 C4 112.81(16) . . ?
C13 C11 C12 109.15(18) . . ?
C13 C11 C14 108.0(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 O3 119.53(14) . . ?
C20 C15 O3 119.51(15) . . ?
C20 C15 C16 120.85(16) . . ?
C15 C16 C25 122.80(16) . . ?
C17 C16 C15 116.18(15) . . ?
C17 C16 C25 121.00(16) . . ?
C16 C17 H17 117.9 . . ?
C16 C17 C18 124.26(17) . . ?
C18 C17 H17 117.9 . . ?
C17 C18 C21 123.16(17) . . ?
C19 C18 C17 117.03(17) . . ?
C19 C18 C21 119.76(16) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.79(16) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 N2 119.73(15) . . ?
C19 C20 N2 119.71(15) . . ?
C19 C20 C15 120.51(16) . . ?
C18 C21 C22 108.75(17) . . ?
C18 C21 C23 109.55(19) . . ?
C23 C21 C22 109.22(18) . . ?
C24 C21 C18 111.92(17) . . ?
C24 C21 C22 109.0(2) . . ?
C24 C21 C23 108.4(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C16 111.61(15) . . ?
C26 C25 C28 107.20(16) . . ?
C27 C25 C16 109.99(15) . . ?
C27 C25 C26 107.60(15) . . ?
C27 C25 C28 110.37(17) . . ?
C28 C25 C16 110.01(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 119.74(15) . . ?
C34 C29 N1 120.03(15) . . ?
C34 C29 C30 120.24(15) . . ?
C29 C30 N2 116.97(14) . . ?
C29 C30 C31 118.78(15) . . ?
C31 C30 N2 124.25(15) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.83(16) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.86(16) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.07(16) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.11(16) . . ?
C33 C34 H34 119.9 . . ?
N2 C35 N3 106.37(13) . . ?
N2 C35 H35 107.3 . . ?
N2 C35 C36 117.57(13) . . ?
N3 C35 H35 107.3 . . ?
N3 C35 C36 110.63(14) . . ?
C36 C35 H35 107.3 . . ?
C37 C36 C35 106.64(13) . . ?
C41 C36 C35 113.86(14) . . ?
C41 C36 C37 108.45(15) . . ?
C41 C36 C44 110.00(15) . . ?
C44 C36 C35 111.11(14) . . ?
C44 C36 C37 106.42(14) . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 110.99(14) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 H38 109.4 . . ?
C39 C38 C37 109.08(16) . . ?
C39 C38 H38 109.4 . . ?
C39 C38 C45 109.85(18) . . ?
C45 C38 C37 109.63(16) . . ?
C45 C38 H38 109.4 . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C38 C39 C40 109.29(17) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C39 C40 H40 109.2 . . ?
C39 C40 C41 109.39(16) . . ?
C41 C40 H40 109.2 . . ?
C42 C40 C39 109.79(18) . . ?
C42 C40 H40 109.2 . . ?
C42 C40 C41 110.05(18) . . ?
C36 C41 C40 109.62(16) . . ?
C36 C41 H41A 109.7 . . ?
C36 C41 H41B 109.7 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C40 C42 H42A 109.7 . . ?
C40 C42 H42B 109.7 . . ?
C40 C42 C43 109.64(17) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
C42 C43 H43 109.3 . . ?
C42 C43 C44 109.07(17) . . ?
C44 C43 H43 109.3 . . ?
C45 C43 C42 109.98(19) . . ?
C45 C43 H43 109.3 . . ?
C45 C43 C44 109.97(17) . . ?
C36 C44 H44A 109.6 . . ?
C36 C44 H44B 109.6 . . ?
C43 C44 C36 110.39(16) . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C38 C45 H45A 109.9 . . ?
C38 C45 H45B 109.9 . . ?
C43 C45 C38 108.76(17) . . ?
C43 C45 H45A 109.9 . . ?
C43 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
N3 C46 H46 119.4 . . ?
C47 C46 N3 121.23(16) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.21(17) . . ?
C48 C47 H47 119.4 . . ?
N4 C48 C47 122.04(18) . . ?
N4 C48 C49 122.12(17) . . ?
C49 C48 C47 115.83(16) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.14(16) . . ?
C50 C49 H49 119.9 . . ?
N3 C50 H50 118.8 . . ?
C49 C50 N3 122.37(17) . . ?
C49 C50 H50 118.8 . . ?
N4 C51 H51A 109.5 . . ?
N4 C51 H51B 109.5 . . ?
N4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 B1 124.14(15) . . ?
C58 C53 C54 115.43(16) . . ?
C58 C53 B1 120.43(15) . . ?
C53 C54 H54 118.8 . . ?
C55 C54 C53 122.37(16) . . ?
C55 C54 H54 118.8 . . ?
C54 C55 C60 120.18(16) . . ?
C56 C55 C54 120.85(16) . . ?
C56 C55 C60 118.93(16) . . ?
C55 C56 H56 121.0 . . ?
C55 C56 C57 118.07(17) . . ?
C57 C56 H56 121.0 . . ?
C56 C57 C59A 116.5(5) . . ?
C56 C57 C59B 120.4(3) . . ?
C58 C57 C56 120.66(18) . . ?
C58 C57 C59A 122.8(5) . . ?
C58 C57 C59B 119.0(3) . . ?
C53 C58 H58 118.7 . . ?
C57 C58 C53 122.60(16) . . ?
C57 C58 H58 118.7 . . ?
F1A C59A F2A 103.6(10) . . ?
F1A C59A F3A 108.8(12) . . ?
F1A C59A C57 112.6(10) . . ?
F2A C59A F3A 105.7(11) . . ?
F2A C59A C57 111.1(10) . . ?
F3A C59A C57 114.3(11) . . ?
F1B C59B C57 113.5(4) . . ?
F2B C59B F1B 104.1(5) . . ?
F2B C59B C57 112.6(5) . . ?
F3B C59B F1B 105.9(6) . . ?
F3B C59B F2B 106.6(5) . . ?
F3B C59B C57 113.3(5) . . ?
F4 C60 F5 106.50(16) . . ?
F4 C60 C55 112.27(15) . . ?
F5 C60 C55 112.72(15) . . ?
F6 C60 F4 106.43(15) . . ?
F6 C60 F5 106.08(15) . . ?
F6 C60 C55 112.35(15) . . ?
C62 C61 B1 120.85(15) . . ?
C66 C61 C62 115.25(15) . . ?
C66 C61 B1 123.90(15) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 C61 122.13(16) . . ?
C63 C62 H62 118.9 . . ?
C62 C63 C68 118.73(16) . . ?
C64 C63 C62 121.20(16) . . ?
C64 C63 C68 119.97(16) . . ?
C63 C64 H64 121.2 . . ?
C65 C64 C63 117.64(16) . . ?
C65 C64 H64 121.2 . . ?
C64 C65 C66 121.22(16) . . ?
C64 C65 C67 120.15(16) . . ?
C66 C65 C67 118.60(16) . . ?
C61 C66 H66 118.7 . . ?
C65 C66 C61 122.56(16) . . ?
C65 C66 H66 118.7 . . ?
F7 C67 F8 105.30(17) . . ?
F7 C67 C65 112.94(15) . . ?
F8 C67 C65 112.02(16) . . ?
F9 C67 F7 106.65(17) . . ?
F9 C67 F8 105.93(16) . . ?
F9 C67 C65 113.38(16) . . ?
F10 C68 F11 106.83(16) . . ?
F10 C68 F12 106.56(16) . . ?
F10 C68 C63 113.41(16) . . ?
F11 C68 F12 105.24(16) . . ?
F11 C68 C63 112.78(15) . . ?
F12 C68 C63 111.47(16) . . ?
C70 C69 B1 120.18(15) . . ?
C74 C69 C70 115.69(16) . . ?
C74 C69 B1 123.30(16) . . ?
C69 C70 H70 118.9 . . ?
C71 C70 C69 122.15(16) . . ?
C71 C70 H70 118.9 . . ?
C70 C71 C76 119.21(16) . . ?
C72 C71 C70 120.98(17) . . ?
C72 C71 C76 119.80(17) . . ?
C71 C72 H72 121.1 . . ?
C71 C72 C73 117.80(17) . . ?
C73 C72 H72 121.1 . . ?
C72 C73 C75 118.01(17) . . ?
C74 C73 C72 121.16(17) . . ?
C74 C73 C75 120.80(17) . . ?
C69 C74 H74 118.9 . . ?
C73 C74 C69 122.13(17) . . ?
C73 C74 H74 118.9 . . ?
F13A C75 C73 111.3(3) . . ?
F13B C75 F14B 102.6(6) . . ?
F13B C75 C73 112.6(7) . . ?
F14A C75 F13A 104.8(5) . . ?
F14A C75 C73 112.6(6) . . ?
F14B C75 C73 112.5(4) . . ?
F15A C75 F13A 105.3(3) . . ?
F15A C75 F14A 109.3(4) . . ?
F15A C75 C73 113.1(3) . . ?
F15B C75 F13B 108.6(7) . . ?
F15B C75 F14B 106.9(5) . . ?
F15B C75 C73 113.0(5) . . ?
F16 C76 F17 105.65(16) . . ?
F16 C76 F18 106.57(17) . . ?
F16 C76 C71 113.58(17) . . ?
F17 C76 C71 112.36(17) . . ?
F18 C76 F17 105.66(17) . . ?
F18 C76 C71 112.42(16) . . ?
C78 C77 C82 115.22(17) . . ?
C78 C77 B1 124.21(17) . . ?
C82 C77 B1 120.55(16) . . ?
C77 C78 H78 118.8 . . ?
C79 C78 C77 122.37(19) . . ?
C79 C78 H78 118.8 . . ?
C78 C79 C84 118.4(2) . . ?
C80 C79 C78 121.2(2) . . ?
C80 C79 C84 120.4(2) . . ?
C79 C80 H80 121.0 . . ?
C79 C80 C81 117.96(19) . . ?
C81 C80 H80 121.0 . . ?
C80 C81 C82 120.4(2) . . ?
C80 C81 C83 121.48(19) . . ?
C82 C81 C83 118.2(2) . . ?
C77 C82 H82 118.5 . . ?
C81 C82 C77 122.92(19) . . ?
C81 C82 H82 118.5 . . ?
F19 C83 F20 105.9(2) . . ?
F19 C83 F21 106.8(2) . . ?
F19 C83 C81 112.84(19) . . ?
F20 C83 F21 106.28(19) . . ?
F20 C83 C81 111.6(2) . . ?
F21 C83 C81 112.9(2) . . ?
F22 C84 F23 108.1(2) . . ?
F22 C84 F24 106.0(3) . . ?
F22 C84 C79 113.6(2) . . ?
F23 C84 F24 103.9(2) . . ?
F23 C84 C79 112.5(2) . . ?
F24 C84 C79 112.2(2) . . ?
C53 B1 C61 110.54(13) . . ?
C53 B1 C77 110.81(14) . . ?
C69 B1 C53 109.78(14) . . ?
C69 B1 C61 107.01(14) . . ?
C69 B1 C77 110.45(13) . . ?
C77 B1 C61 108.17(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O2 C1 C2 -7.60(18) . . . . ?
P1 O2 C1 C6 173.58(14) . . . . ?
P1 O3 C15 C16 -140.57(14) . . . . ?
P1 O3 C15 C20 43.2(2) . . . . ?
P1 N1 C2 C1 12.27(18) . . . . ?
P1 N1 C2 C3 -167.02(16) . . . . ?
P1 N1 C29 C30 44.5(2) . . . . ?
P1 N1 C29 C34 -135.87(15) . . . . ?
O1 P1 O2 C1 140.92(11) . . . . ?
O1 P1 O3 C15 -118.15(13) . . . . ?
O1 P1 N1 C2 -136.66(12) . . . . ?
O1 P1 N1 C29 34.62(18) . . . . ?
O2 P1 O3 C15 118.79(13) . . . . ?
O2 P1 N1 C2 -14.73(12) . . . . ?
O2 P1 N1 C29 156.55(15) . . . . ?
O2 C1 C2 N1 -3.3(2) . . . . ?
O2 C1 C2 C3 176.07(15) . . . . ?
O2 C1 C6 C5 -178.24(16) . . . . ?
O2 C1 C6 C7 5.4(3) . . . . ?
O3 P1 O2 C1 -96.01(11) . . . . ?
O3 P1 N1 C2 90.67(12) . . . . ?
O3 P1 N1 C29 -98.05(16) . . . . ?
O3 C15 C16 C17 -179.63(15) . . . . ?
O3 C15 C16 C25 -1.4(3) . . . . ?
O3 C15 C20 N2 6.1(2) . . . . ?
O3 C15 C20 C19 -176.52(15) . . . . ?
N1 P1 O2 C1 13.02(12) . . . . ?
N1 P1 O3 C15 18.72(14) . . . . ?
N1 C2 C3 C4 -177.11(17) . . . . ?
N1 C29 C30 N2 -4.4(2) . . . . ?
N1 C29 C30 C31 175.71(16) . . . . ?
N1 C29 C34 C33 -177.96(16) . . . . ?
N2 C30 C31 C32 -176.31(16) . . . . ?
N2 C35 C36 C37 -171.74(14) . . . . ?
N2 C35 C36 C41 -52.2(2) . . . . ?
N2 C35 C36 C44 72.69(19) . . . . ?
N3 C35 C36 C37 -49.31(18) . . . . ?
N3 C35 C36 C41 70.25(18) . . . . ?
N3 C35 C36 C44 -164.89(14) . . . . ?
N3 C46 C47 C48 2.5(3) . . . . ?
N4 C48 C49 C50 -178.45(18) . . . . ?
C1 C2 C3 C4 3.7(3) . . . . ?
C1 C6 C7 C8 -61.4(2) . . . . ?
C1 C6 C7 C9 178.24(16) . . . . ?
C1 C6 C7 C10 58.9(2) . . . . ?
C2 N1 C29 C30 -145.36(17) . . . . ?
C2 N1 C29 C34 34.2(2) . . . . ?
C2 C1 C6 C5 3.1(3) . . . . ?
C2 C1 C6 C7 -173.31(16) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C2 C3 C4 C11 177.32(16) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C3 C4 C11 C12 -57.4(2) . . . . ?
C3 C4 C11 C13 -178.7(2) . . . . ?
C3 C4 C11 C14 60.8(2) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C5 C6 C7 176.42(17) . . . . ?
C5 C4 C11 C12 120.49(19) . . . . ?
C5 C4 C11 C13 -0.8(3) . . . . ?
C5 C4 C11 C14 -121.3(2) . . . . ?
C5 C6 C7 C8 122.49(18) . . . . ?
C5 C6 C7 C9 2.2(2) . . . . ?
C5 C6 C7 C10 -117.18(19) . . . . ?
C6 C1 C2 N1 175.57(16) . . . . ?
C6 C1 C2 C3 -5.1(3) . . . . ?
C11 C4 C5 C6 -179.13(17) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C15 C16 C25 C26 -179.13(17) . . . . ?
C15 C16 C25 C27 61.5(2) . . . . ?
C15 C16 C25 C28 -60.3(2) . . . . ?
C16 C15 C20 N2 -170.03(15) . . . . ?
C16 C15 C20 C19 7.3(3) . . . . ?
C16 C17 C18 C19 1.9(3) . . . . ?
C16 C17 C18 C21 179.35(19) . . . . ?
C17 C16 C25 C26 -0.9(2) . . . . ?
C17 C16 C25 C27 -120.30(19) . . . . ?
C17 C16 C25 C28 117.93(19) . . . . ?
C17 C18 C19 C20 1.9(3) . . . . ?
C17 C18 C21 C22 -118.6(2) . . . . ?
C17 C18 C21 C23 122.1(2) . . . . ?
C17 C18 C21 C24 1.8(3) . . . . ?
C18 C19 C20 N2 170.86(16) . . . . ?
C18 C19 C20 C15 -6.5(3) . . . . ?
C19 C18 C21 C22 58.7(3) . . . . ?
C19 C18 C21 C23 -60.6(2) . . . . ?
C19 C18 C21 C24 179.2(2) . . . . ?
C20 N2 C30 C29 71.20(19) . . . . ?
C20 N2 C30 C31 -108.96(18) . . . . ?
C20 N2 C35 N3 177.74(13) . . . . ?
C20 N2 C35 C36 -57.68(19) . . . . ?
C20 C15 C16 C17 -3.5(3) . . . . ?
C20 C15 C16 C25 174.81(16) . . . . ?
C21 C18 C19 C20 -175.58(18) . . . . ?
C25 C16 C17 C18 -179.47(18) . . . . ?
C29 N1 C2 C1 -159.47(16) . . . . ?
C29 N1 C2 C3 21.2(3) . . . . ?
C29 C30 C31 C32 3.5(3) . . . . ?
C30 N2 C20 C15 -114.36(17) . . . . ?
C30 N2 C20 C19 68.3(2) . . . . ?
C30 N2 C35 N3 49.29(17) . . . . ?
C30 N2 C35 C36 173.87(14) . . . . ?
C30 C29 C34 C33 1.6(3) . . . . ?
C30 C31 C32 C33 -0.9(3) . . . . ?
C31 C32 C33 C34 -1.4(3) . . . . ?
C32 C33 C34 C29 1.1(3) . . . . ?
C34 C29 C30 N2 175.95(15) . . . . ?
C34 C29 C30 C31 -3.9(3) . . . . ?
C35 N2 C20 C15 114.56(17) . . . . ?
C35 N2 C20 C19 -62.8(2) . . . . ?
C35 N2 C30 C29 -159.05(15) . . . . ?
C35 N2 C30 C31 20.8(2) . . . . ?
C35 N3 C46 C47 -179.87(16) . . . . ?
C35 N3 C50 C49 178.29(16) . . . . ?
C35 C36 C37 C38 -178.39(15) . . . . ?
C35 C36 C41 C40 -177.53(16) . . . . ?
C35 C36 C44 C43 175.49(15) . . . . ?
C36 C37 C38 C39 -59.4(2) . . . . ?
C36 C37 C38 C45 60.9(2) . . . . ?
C37 C36 C41 C40 -59.0(2) . . . . ?
C37 C36 C44 C43 59.78(19) . . . . ?
C37 C38 C39 C40 60.1(2) . . . . ?
C37 C38 C45 C43 -59.4(2) . . . . ?
C38 C39 C40 C41 -61.5(2) . . . . ?
C38 C39 C40 C42 59.3(2) . . . . ?
C39 C38 C45 C43 60.4(2) . . . . ?
C39 C40 C41 C36 61.3(2) . . . . ?
C39 C40 C42 C43 -59.1(2) . . . . ?
C40 C42 C43 C44 -60.8(2) . . . . ?
C40 C42 C43 C45 59.9(2) . . . . ?
C41 C36 C37 C38 58.6(2) . . . . ?
C41 C36 C44 C43 -57.5(2) . . . . ?
C41 C40 C42 C43 61.4(2) . . . . ?
C42 C40 C41 C36 -59.4(2) . . . . ?
C42 C43 C44 C36 58.9(2) . . . . ?
C42 C43 C45 C38 -60.0(2) . . . . ?
C44 C36 C37 C38 -59.71(19) . . . . ?
C44 C36 C41 C40 57.0(2) . . . . ?
C44 C43 C45 C38 60.1(2) . . . . ?
C45 C38 C39 C40 -60.1(2) . . . . ?
C45 C43 C44 C36 -61.8(2) . . . . ?
C46 N3 C35 N2 47.22(19) . . . . ?
C46 N3 C35 C36 -81.53(18) . . . . ?
C46 N3 C50 C49 -0.5(3) . . . . ?
C46 C47 C48 N4 176.89(17) . . . . ?
C46 C47 C48 C49 -2.2(3) . . . . ?
C47 C48 C49 C50 0.7(3) . . . . ?
C48 C49 C50 N3 0.7(3) . . . . ?
C50 N3 C35 N2 -131.56(15) . . . . ?
C50 N3 C35 C36 99.68(17) . . . . ?
C50 N3 C46 C47 -1.1(3) . . . . ?
C51 N4 C48 C47 -171.18(18) . . . . ?
C51 N4 C48 C49 7.9(3) . . . . ?
C52 N4 C48 C47 0.2(3) . . . . ?
C52 N4 C48 C49 179.25(18) . . . . ?
C53 C54 C55 C56 -1.6(3) . . . . ?
C53 C54 C55 C60 175.91(17) . . . . ?
C54 C53 C58 C57 0.6(3) . . . . ?
C54 C53 B1 C61 18.3(2) . . . . ?
C54 C53 B1 C69 136.08(17) . . . . ?
C54 C53 B1 C77 -101.66(19) . . . . ?
C54 C55 C56 C57 0.6(3) . . . . ?
C54 C55 C60 F4 148.07(17) . . . . ?
C54 C55 C60 F5 27.8(2) . . . . ?
C54 C55 C60 F6 -92.0(2) . . . . ?
C55 C56 C57 C58 1.0(3) . . . . ?
C55 C56 C57 C59A -176.9(6) . . . . ?
C55 C56 C57 C59B -178.9(4) . . . . ?
C56 C55 C60 F4 -34.4(2) . . . . ?
C56 C55 C60 F5 -154.69(18) . . . . ?
C56 C55 C60 F6 85.5(2) . . . . ?
C56 C57 C58 C53 -1.6(3) . . . . ?
C56 C57 C59A F1A -168.8(12) . . . . ?
C56 C57 C59A F2A 75.5(11) . . . . ?
C56 C57 C59A F3A -44.0(14) . . . . ?
C56 C57 C59B F1B -141.1(5) . . . . ?
C56 C57 C59B F2B 100.9(7) . . . . ?
C56 C57 C59B F3B -20.3(8) . . . . ?
C58 C53 C54 C55 0.9(3) . . . . ?
C58 C53 B1 C61 -161.64(16) . . . . ?
C58 C53 B1 C69 -43.8(2) . . . . ?
C58 C53 B1 C77 78.4(2) . . . . ?
C58 C57 C59A F1A 13.4(15) . . . . ?
C58 C57 C59A F2A -102.3(10) . . . . ?
C58 C57 C59A F3A 138.2(10) . . . . ?
C58 C57 C59B F1B 39.0(7) . . . . ?
C58 C57 C59B F2B -79.0(7) . . . . ?
C58 C57 C59B F3B 159.9(6) . . . . ?
C59A C57 C58 C53 176.1(7) . . . . ?
C59B C57 C58 C53 178.2(3) . . . . ?
C60 C55 C56 C57 -176.94(18) . . . . ?
C61 C62 C63 C64 1.3(3) . . . . ?
C61 C62 C63 C68 -175.10(16) . . . . ?
C62 C61 C66 C65 0.2(2) . . . . ?
C62 C61 B1 C53 -75.30(19) . . . . ?
C62 C61 B1 C69 165.18(15) . . . . ?
C62 C61 B1 C77 46.2(2) . . . . ?
C62 C63 C64 C65 -0.9(3) . . . . ?
C62 C63 C68 F10 -169.16(16) . . . . ?
C62 C63 C68 F11 -47.6(2) . . . . ?
C62 C63 C68 F12 70.6(2) . . . . ?
C63 C64 C65 C66 0.2(3) . . . . ?
C63 C64 C65 C67 -177.76(17) . . . . ?
C64 C63 C68 F10 14.4(3) . . . . ?
C64 C63 C68 F11 136.01(18) . . . . ?
C64 C63 C68 F12 -105.9(2) . . . . ?
C64 C65 C66 C61 0.1(3) . . . . ?
C64 C65 C67 F7 -130.41(19) . . . . ?
C64 C65 C67 F8 110.9(2) . . . . ?
C64 C65 C67 F9 -8.9(3) . . . . ?
C66 C61 C62 C63 -0.9(2) . . . . ?
C66 C61 B1 C53 104.33(18) . . . . ?
C66 C61 B1 C69 -15.2(2) . . . . ?
C66 C61 B1 C77 -134.19(16) . . . . ?
C66 C65 C67 F7 51.6(2) . . . . ?
C66 C65 C67 F8 -67.1(2) . . . . ?
C66 C65 C67 F9 173.04(17) . . . . ?
C67 C65 C66 C61 178.13(16) . . . . ?
C68 C63 C64 C65 175.45(17) . . . . ?
C69 C70 C71 C72 -2.0(3) . . . . ?
C69 C70 C71 C76 177.29(17) . . . . ?
C70 C69 C74 C73 -2.3(3) . . . . ?
C70 C69 B1 C53 -43.1(2) . . . . ?
C70 C69 B1 C61 76.86(19) . . . . ?
C70 C69 B1 C77 -165.62(16) . . . . ?
C70 C71 C72 C73 -0.6(3) . . . . ?
C70 C71 C76 F16 -162.08(17) . . . . ?
C70 C71 C76 F17 78.1(2) . . . . ?
C70 C71 C76 F18 -41.0(3) . . . . ?
C71 C72 C73 C74 1.7(3) . . . . ?
C71 C72 C73 C75 179.71(17) . . . . ?
C72 C71 C76 F16 17.2(3) . . . . ?
C72 C71 C76 F17 -102.6(2) . . . . ?
C72 C71 C76 F18 138.34(19) . . . . ?
C72 C73 C74 C69 -0.2(3) . . . . ?
C72 C73 C75 F13A -48.3(6) . . . . ?
C72 C73 C75 F13B 51.7(8) . . . . ?
C72 C73 C75 F14A 69.0(5) . . . . ?
C72 C73 C75 F14B 167.1(8) . . . . ?
C72 C73 C75 F15A -166.6(6) . . . . ?
C72 C73 C75 F15B -71.8(8) . . . . ?
C74 C69 C70 C71 3.4(3) . . . . ?
C74 C69 B1 C53 147.77(16) . . . . ?
C74 C69 B1 C61 -92.23(19) . . . . ?
C74 C69 B1 C77 25.3(2) . . . . ?
C74 C73 C75 F13A 129.7(6) . . . . ?
C74 C73 C75 F13B -130.2(7) . . . . ?
C74 C73 C75 F14A -113.0(5) . . . . ?
C74 C73 C75 F14B -14.8(8) . . . . ?
C74 C73 C75 F15A 11.5(6) . . . . ?
C74 C73 C75 F15B 106.3(8) . . . . ?
C75 C73 C74 C69 -178.15(17) . . . . ?
C76 C71 C72 C73 -179.90(17) . . . . ?
C77 C78 C79 C80 0.4(3) . . . . ?
C77 C78 C79 C84 -177.0(2) . . . . ?
C78 C77 C82 C81 -0.5(3) . . . . ?
C78 C77 B1 C53 -23.7(2) . . . . ?
C78 C77 B1 C61 -145.04(17) . . . . ?
C78 C77 B1 C69 98.2(2) . . . . ?
C78 C79 C80 C81 0.1(3) . . . . ?
C78 C79 C84 F22 -47.1(3) . . . . ?
C78 C79 C84 F23 -170.2(2) . . . . ?
C78 C79 C84 F24 73.1(3) . . . . ?
C79 C80 C81 C82 -0.8(3) . . . . ?
C79 C80 C81 C83 178.5(2) . . . . ?
C80 C79 C84 F22 135.5(3) . . . . ?
C80 C79 C84 F23 12.3(4) . . . . ?
C80 C79 C84 F24 -104.4(3) . . . . ?
C80 C81 C82 C77 1.1(3) . . . . ?
C80 C81 C83 F19 129.6(2) . . . . ?
C80 C81 C83 F20 -111.3(2) . . . . ?
C80 C81 C83 F21 8.3(3) . . . . ?
C82 C77 C78 C79 -0.2(3) . . . . ?
C82 C77 B1 C53 157.74(16) . . . . ?
C82 C77 B1 C61 36.4(2) . . . . ?
C82 C77 B1 C69 -80.4(2) . . . . ?
C82 C81 C83 F19 -51.1(3) . . . . ?
C82 C81 C83 F20 68.0(3) . . . . ?
C82 C81 C83 F21 -172.3(2) . . . . ?
C83 C81 C82 C77 -178.26(19) . . . . ?
C84 C79 C80 C81 177.5(2) . . . . ?
B1 C53 C54 C55 -178.96(16) . . . . ?
B1 C53 C58 C57 -179.46(18) . . . . ?
B1 C61 C62 C63 178.77(15) . . . . ?
B1 C61 C66 C65 -179.46(16) . . . . ?
B1 C69 C70 C71 -166.51(16) . . . . ?
B1 C69 C74 C73 167.23(17) . . . . ?
B1 C77 C78 C79 -178.80(17) . . . . ?
B1 C77 C82 C81 178.12(17) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 187.8 45.2 '2 CH3CN'
2 0.000 0.000 0.500 26.6 1.7 ?
3 0.122 0.432 0.929 15.7 0.6 ?
4 -0.122 0.568 0.071 15.7 0.6 ?
5 0.422 0.370 0.169 35.1 0.0 ?
6 0.578 0.630 0.831 35.1 0.0 ?

