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

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

data_dsq01_sq
_database_code_depnum_ccdc_archive 'CCDC 1991177'
loop_
_audit_author_name
_audit_author_address
'Shaoqiang Dong'
;Tianjin University
China
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C161 H140 N4,4(F6 P),4(C H Cl3)'
_chemical_formula_sum            'C165 H144 Cl12 F24 N4 P4'
_chemical_formula_weight         3188.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.0972(14)
_cell_length_b                   24.931(2)
_cell_length_c                   29.790(3)
_cell_angle_alpha                88.424(3)
_cell_angle_beta                 82.103(3)
_cell_angle_gamma                84.163(3)
_cell_volume                     11047.5(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_F_000             3284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.237
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            172951
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             38945
_reflns_number_gt                18564
_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       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT-plus (Bruker, 2007)'
_computing_data_reduction        'SAINT-plus (Bruker, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          The
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         38945
_refine_ls_number_parameters     1908
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.2292
_refine_ls_R_factor_gt           0.1501
_refine_ls_wR_factor_ref         0.4006
_refine_ls_wR_factor_gt          0.3719
_refine_ls_goodness_of_fit_ref   1.909
_refine_ls_restrained_S_all      1.913
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7512(4) 0.2460(3) 0.7499(2) 0.0297(16) Uani 1 1 d . . . . .
C2 C 0.6764(5) 0.2927(3) 0.7483(2) 0.0402(19) Uani 1 1 d . . . . .
C3 C 0.6876(5) 0.3456(3) 0.7411(2) 0.0423(19) Uani 1 1 d . . . . .
H3 H 0.7462 0.3572 0.7351 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6116(5) 0.3830(3) 0.7425(3) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.5265(6) 0.3646(3) 0.7507(3) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.4747 0.3898 0.7516 0.063 Uiso 1 1 calc R U . . .
C6 C 0.5161(6) 0.3101(3) 0.7575(3) 0.057(2) Uani 1 1 d . . . . .
H6 H 0.4577 0.2983 0.7634 0.068 Uiso 1 1 calc R U . . .
C7 C 0.5935(5) 0.2721(4) 0.7555(3) 0.054(2) Uani 1 1 d . . . . .
C8 C 0.6039(5) 0.2148(3) 0.7600(3) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.5468(6) 0.1756(3) 0.7686(3) 0.059(2) Uani 1 1 d . . . . .
H9 H 0.4841 0.1861 0.7705 0.070 Uiso 1 1 calc R U . . .
C10 C 0.5746(6) 0.1217(3) 0.7748(3) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.5319 0.0963 0.7822 0.071 Uiso 1 1 calc R U . . .
C11 C 0.6641(6) 0.1058(3) 0.7700(3) 0.051(2) Uani 1 1 d . . . . .
C12 C 0.7296(6) 0.1442(3) 0.7599(3) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.7922 0.1328 0.7565 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6996(5) 0.1975(4) 0.7552(3) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.8245(6) 0.2458(3) 0.7090(3) 0.046(2) Uani 1 1 d . . . . .
C15 C 0.8126(7) 0.2435(3) 0.6631(3) 0.064(3) Uani 1 1 d . . . . .
H15 H 0.7565 0.2369 0.6544 0.076 Uiso 1 1 calc R U . . .
C16 C 0.8881(6) 0.2513(4) 0.6300(3) 0.058(2) Uani 1 1 d . . . . .
C17 C 0.9664(6) 0.2595(4) 0.6434(3) 0.067(3) Uani 1 1 d . . . . .
H17 H 1.0163 0.2644 0.6210 0.081 Uiso 1 1 calc R U . . .
C18 C 0.9777(6) 0.2612(5) 0.6896(3) 0.075(3) Uani 1 1 d . . . . .
H18 H 1.0349 0.2652 0.6982 0.091 Uiso 1 1 calc R U . . .
C19 C 0.9035(6) 0.2570(4) 0.7222(3) 0.057(2) Uani 1 1 d . . . . .
C20 C 0.8935(5) 0.2600(3) 0.7713(3) 0.048(2) Uani 1 1 d . . . . .
C21 C 0.9526(6) 0.2698(4) 0.8020(3) 0.063(3) Uani 1 1 d . . . . .
H21 H 1.0130 0.2758 0.7911 0.076 Uiso 1 1 calc R U . . .
C22 C 0.9226(5) 0.2708(4) 0.8480(3) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.9633 0.2766 0.8687 0.067 Uiso 1 1 calc R U . . .
C23 C 0.8325(5) 0.2634(3) 0.8647(3) 0.0408(19) Uani 1 1 d . . . . .
C24 C 0.7738(5) 0.2545(3) 0.8335(3) 0.0392(18) Uani 1 1 d . . . . .
H24 H 0.7127 0.2497 0.8438 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8056(5) 0.2528(3) 0.7875(2) 0.0390(18) Uani 1 1 d . . . . .
C26 C 0.6210(5) 0.4411(3) 0.7319(2) 0.045(2) Uani 1 1 d . . . . .
C27 C 0.6878(5) 0.4539(3) 0.6992(3) 0.047(2) Uani 1 1 d . . . . .
H27 H 0.7295 0.4262 0.6852 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6955(5) 0.5082(3) 0.6861(3) 0.046(2) Uani 1 1 d . . . . .
H28 H 0.7417 0.5173 0.6630 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6352(6) 0.5478(3) 0.7072(3) 0.049(2) Uani 1 1 d . . . . .
C30 C 0.5716(5) 0.5357(3) 0.7426(3) 0.047(2) Uani 1 1 d . . . . .
H30 H 0.5326 0.5634 0.7584 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5657(5) 0.4810(3) 0.7550(3) 0.0403(19) Uani 1 1 d . . . . .
H31 H 0.5228 0.4717 0.7797 0.048 Uiso 1 1 calc R U . . .
C32 C 0.6257(7) 0.6439(3) 0.7277(3) 0.057(2) Uani 1 1 d . . . . .
C33 C 0.5426(8) 0.6715(4) 0.7369(4) 0.077(3) Uani 1 1 d . U . . .
C34 C 0.5319(10) 0.7061(5) 0.7738(5) 0.104(4) Uani 1 1 d . . . . .
H34 H 0.4754 0.7259 0.7827 0.125 Uiso 1 1 calc R U . . .
C35 C 0.6062(14) 0.7118(5) 0.7982(4) 0.120(6) Uani 1 1 d . U . . .
C36 C 0.6835(11) 0.6845(6) 0.7873(4) 0.112(5) Uani 1 1 d . U . . .
H36 H 0.7316 0.6900 0.8036 0.135 Uiso 1 1 calc R U . . .
C37 C 0.6983(9) 0.6469(4) 0.7517(3) 0.074(3) Uani 1 1 d . . . . .
C38 C 0.4680(8) 0.6629(5) 0.7115(5) 0.121(5) Uani 1 1 d . U . . .
H38A H 0.4797 0.6782 0.6808 0.145 Uiso 1 1 calc R U . . .
H38B H 0.4117 0.6805 0.7271 0.145 Uiso 1 1 calc R U . . .
H38C H 0.4631 0.6241 0.7096 0.145 Uiso 1 1 calc R U . . .
C39 C 0.5765(14) 0.7526(6) 0.8385(5) 0.176(8) Uani 1 1 d . U . . .
H39A H 0.6298 0.7621 0.8508 0.211 Uiso 1 1 calc R U . . .
H39B H 0.5368 0.7358 0.8625 0.211 Uiso 1 1 calc R U . . .
H39C H 0.5444 0.7854 0.8273 0.211 Uiso 1 1 calc R U . . .
C40 C 0.7825(8) 0.6132(6) 0.7423(4) 0.114(5) Uani 1 1 d . . . . .
H40A H 0.8293 0.6293 0.7556 0.137 Uiso 1 1 calc R U . . .
H40B H 0.7996 0.6104 0.7095 0.137 Uiso 1 1 calc R U . . .
H40C H 0.7755 0.5772 0.7555 0.137 Uiso 1 1 calc R U . . .
C41 C 0.6454(5) 0.6167(3) 0.6482(3) 0.045(2) Uani 1 1 d . . . . .
C42 C 0.6604(6) 0.6719(3) 0.6342(3) 0.051(2) Uani 1 1 d . . . . .
H42 H 0.6623 0.6985 0.6561 0.061 Uiso 1 1 calc R U . . .
C43 C 0.6715(6) 0.6846(4) 0.5903(3) 0.064(3) Uani 1 1 d . . . . .
H43 H 0.6767 0.7213 0.5817 0.077 Uiso 1 1 calc R U . . .
C44 C 0.6759(5) 0.6456(3) 0.5550(3) 0.049(2) Uani 1 1 d . . . . .
C45 C 0.6520(5) 0.5927(3) 0.5696(3) 0.050(2) Uani 1 1 d . . . . .
H45 H 0.6466 0.5665 0.5478 0.060 Uiso 1 1 calc R U . . .
C46 C 0.6374(6) 0.5804(3) 0.6146(3) 0.050(2) Uani 1 1 d . . . . .
H46 H 0.6209 0.5455 0.6235 0.060 Uiso 1 1 calc R U . . .
C47 C 0.6918(5) 0.6583(3) 0.5095(3) 0.046(2) Uani 1 1 d . . . . .
C48 C 0.6826(7) 0.7141(4) 0.4918(3) 0.076(3) Uani 1 1 d . . . . .
C49 C 0.7637(7) 0.7372(4) 0.4736(3) 0.068(3) Uani 1 1 d . . . . .
C50 C 0.7549(9) 0.7889(5) 0.4577(4) 0.101(4) Uani 1 1 d . U . . .
H50 H 0.8071 0.8069 0.4484 0.121 Uiso 1 1 calc R U . . .
C51 C 0.6653(14) 0.8173(5) 0.4546(7) 0.156(7) Uani 1 1 d D U . . .
C52 C 0.5963(11) 0.7985(7) 0.4762(7) 0.176(9) Uani 1 1 d . . . . .
H52 H 0.5410 0.8208 0.4804 0.211 Uiso 1 1 calc R U . . .
C53 C 0.5998(9) 0.7435(6) 0.4949(5) 0.134(6) Uani 1 1 d . U . . .
C54 C 0.8546(6) 0.7066(4) 0.4724(4) 0.078(3) Uani 1 1 d . . . . .
H54A H 0.8697 0.6869 0.4439 0.094 Uiso 1 1 calc R U . . .
H54B H 0.8541 0.6810 0.4979 0.094 Uiso 1 1 calc R U . . .
H54C H 0.8995 0.7318 0.4745 0.094 Uiso 1 1 calc R U . . .
C55 C 0.6541(16) 0.8744(6) 0.4318(7) 0.242(12) Uani 1 1 d D U . . .
H55A H 0.6694 0.9015 0.4519 0.291 Uiso 1 1 calc R U . . .
H55B H 0.5916 0.8828 0.4262 0.291 Uiso 1 1 calc R U . . .
H55C H 0.6941 0.8748 0.4030 0.291 Uiso 1 1 calc R U . . .
C56 C 0.5149(9) 0.7141(9) 0.5129(7) 0.256(15) Uani 1 1 d . U . . .
H56A H 0.5259 0.6759 0.5049 0.307 Uiso 1 1 calc R U . . .
H56B H 0.4632 0.7307 0.4992 0.307 Uiso 1 1 calc R U . . .
H56C H 0.5022 0.7173 0.5460 0.307 Uiso 1 1 calc R U . . .
C57 C 0.7166(5) 0.6156(3) 0.4758(3) 0.048(2) Uani 1 1 d . . . . .
C58 C 0.6811(5) 0.6198(4) 0.4333(3) 0.058(2) Uani 1 1 d . . . . .
H58 H 0.6457 0.6517 0.4259 0.070 Uiso 1 1 calc R U . . .
C59 C 0.6979(5) 0.5790(4) 0.4041(3) 0.055(2) Uani 1 1 d . . . . .
H59 H 0.6754 0.5828 0.3758 0.065 Uiso 1 1 calc R U . . .
C60 C 0.7470(5) 0.5317(4) 0.4142(3) 0.050(2) Uani 1 1 d . . . . .
C61 C 0.7924(6) 0.5282(4) 0.4528(3) 0.057(2) Uani 1 1 d . . . . .
H61 H 0.8338 0.4980 0.4576 0.068 Uiso 1 1 calc R U . . .
C62 C 0.7746(5) 0.5701(3) 0.4834(3) 0.050(2) Uani 1 1 d . . . . .
H62 H 0.8027 0.5677 0.5102 0.059 Uiso 1 1 calc R U . . .
C63 C 0.7613(5) 0.4847(4) 0.3814(3) 0.060(3) Uani 1 1 d . . . . .
C64 C 0.7584(6) 0.5015(4) 0.3345(3) 0.064(3) Uani 1 1 d . . . . .
C65 C 0.8286(7) 0.5277(6) 0.3094(3) 0.105(5) Uani 1 1 d . . . . .
C66 C 0.8181(9) 0.5491(7) 0.2659(4) 0.130(6) Uani 1 1 d . . . . .
H66 H 0.8607 0.5713 0.2509 0.156 Uiso 1 1 calc R U . . .
C67 C 0.7462(6) 0.5378(5) 0.2451(3) 0.079(3) Uani 1 1 d . . . . .
C68 C 0.6781(6) 0.5119(4) 0.2691(3) 0.060(3) Uani 1 1 d . . . . .
H68 H 0.6272 0.5062 0.2550 0.072 Uiso 1 1 calc R U . . .
C69 C 0.6818(6) 0.4942(4) 0.3128(3) 0.058(2) Uani 1 1 d . . . . .
C70 C 0.9106(7) 0.5380(8) 0.3310(4) 0.153(8) Uani 1 1 d . . . . .
H70A H 0.9652 0.5259 0.3106 0.184 Uiso 1 1 calc R U . . .
H70B H 0.9102 0.5181 0.3598 0.184 Uiso 1 1 calc R U . . .
H70C H 0.9095 0.5767 0.3365 0.184 Uiso 1 1 calc R U . . .
C71 C 0.7374(7) 0.5608(5) 0.1963(3) 0.099(4) Uani 1 1 d . . . . .
H71A H 0.7209 0.5999 0.1977 0.118 Uiso 1 1 calc R U . . .
H71B H 0.6908 0.5436 0.1838 0.118 Uiso 1 1 calc R U . . .
H71C H 0.7949 0.5534 0.1768 0.118 Uiso 1 1 calc R U . . .
C72 C 0.6063(6) 0.4645(4) 0.3375(3) 0.066(3) Uani 1 1 d . . . . .
H72A H 0.5540 0.4698 0.3212 0.079 Uiso 1 1 calc R U . . .
H72B H 0.5900 0.4785 0.3683 0.079 Uiso 1 1 calc R U . . .
H72C H 0.6263 0.4259 0.3391 0.079 Uiso 1 1 calc R U . . .
C73 C 0.7680(6) 0.4324(4) 0.3970(3) 0.055(2) Uani 1 1 d . . . . .
C74 C 0.7467(6) 0.4165(4) 0.4445(3) 0.056(2) Uani 1 1 d . . . . .
H74 H 0.7187 0.4430 0.4655 0.067 Uiso 1 1 calc R U . . .
C75 C 0.7644(6) 0.3683(4) 0.4589(3) 0.061(3) Uani 1 1 d . . . . .
H75 H 0.7491 0.3600 0.4902 0.073 Uiso 1 1 calc R U . . .
C76 C 0.8072(7) 0.3261(4) 0.4285(3) 0.060(2) Uani 1 1 d . . . . .
C77 C 0.8171(6) 0.3368(5) 0.3807(3) 0.064(3) Uani 1 1 d . . . . .
H77 H 0.8359 0.3086 0.3596 0.077 Uiso 1 1 calc R U . . .
C78 C 0.7991(6) 0.3875(4) 0.3667(3) 0.060(3) Uani 1 1 d . . . . .
H78 H 0.8070 0.3948 0.3350 0.072 Uiso 1 1 calc R U . . .
C79 C 0.8530(7) 0.2310(4) 0.4152(3) 0.063(3) Uani 1 1 d . . . . .
C80 C 0.9418(8) 0.2074(5) 0.4067(4) 0.089(4) Uani 1 1 d . . . . .
C81 C 0.9616(11) 0.1620(5) 0.3788(4) 0.100(4) Uani 1 1 d . . . . .
H81 H 1.0215 0.1454 0.3729 0.121 Uiso 1 1 calc R U . . .
C82 C 0.8939(10) 0.1418(4) 0.3602(4) 0.097(4) Uani 1 1 d . . . . .
C83 C 0.8039(8) 0.1689(5) 0.3669(3) 0.085(3) Uani 1 1 d . . . . .
H83 H 0.7585 0.1572 0.3514 0.102 Uiso 1 1 calc R U . . .
C84 C 0.7841(8) 0.2122(4) 0.3963(3) 0.074(3) Uani 1 1 d . . . . .
C85 C 1.0163(8) 0.2289(6) 0.4265(4) 0.113(5) Uani 1 1 d . . . . .
H85A H 1.0139 0.2175 0.4584 0.135 Uiso 1 1 calc R U . . .
H85B H 1.0098 0.2684 0.4245 0.135 Uiso 1 1 calc R U . . .
H85C H 1.0741 0.2149 0.4097 0.135 Uiso 1 1 calc R U . . .
C86 C 0.9151(11) 0.0963(5) 0.3253(4) 0.138(6) Uani 1 1 d . . . . .
H86A H 0.9306 0.1118 0.2950 0.165 Uiso 1 1 calc R U . . .
H86B H 0.8623 0.0763 0.3257 0.165 Uiso 1 1 calc R U . . .
H86C H 0.9658 0.0717 0.3331 0.165 Uiso 1 1 calc R U . . .
C87 C 0.6908(8) 0.2362(5) 0.4059(3) 0.088(3) Uani 1 1 d . . . . .
H87A H 0.6856 0.2725 0.3923 0.105 Uiso 1 1 calc R U . . .
H87B H 0.6733 0.2385 0.4387 0.105 Uiso 1 1 calc R U . . .
H87C H 0.6513 0.2138 0.3929 0.105 Uiso 1 1 calc R U . . .
C88 C 0.8445(6) 0.2687(4) 0.4908(3) 0.060(2) Uani 1 1 d . . . . .
C89 C 0.8986(7) 0.3035(4) 0.5093(3) 0.065(3) Uani 1 1 d . . . . .
H89 H 0.9249 0.3315 0.4916 0.078 Uiso 1 1 calc R U . . .
C90 C 0.9115(6) 0.2945(4) 0.5549(3) 0.067(3) Uani 1 1 d . . . . .
H90 H 0.9471 0.3174 0.5680 0.080 Uiso 1 1 calc R U . . .
C91 C 0.8756(5) 0.2548(4) 0.5809(3) 0.054(2) Uani 1 1 d . . . . .
C92 C 0.8261(6) 0.2194(4) 0.5612(3) 0.064(3) Uani 1 1 d . . . . .
H92 H 0.8025 0.1900 0.5782 0.076 Uiso 1 1 calc R U . . .
C93 C 0.8124(6) 0.2281(5) 0.5163(3) 0.070(3) Uani 1 1 d . . . . .
H93 H 0.7787 0.2041 0.5031 0.084 Uiso 1 1 calc R U . . .
C94 C 0.8032(5) 0.2602(3) 0.9130(3) 0.0412(19) Uani 1 1 d . . . . .
C95 C 0.8328(5) 0.2930(3) 0.9439(3) 0.045(2) Uani 1 1 d . . . . .
H95 H 0.8698 0.3204 0.9329 0.054 Uiso 1 1 calc R U . . .
C96 C 0.8102(5) 0.2868(3) 0.9894(2) 0.0392(18) Uani 1 1 d . . . . .
H96 H 0.8319 0.3099 1.0093 0.047 Uiso 1 1 calc R U . . .
C97 C 0.7571(5) 0.2482(3) 1.0071(3) 0.0413(19) Uani 1 1 d . . . . .
C98 C 0.7178(5) 0.2173(3) 0.9768(3) 0.047(2) Uani 1 1 d . . . . .
H98 H 0.6761 0.1925 0.9882 0.056 Uiso 1 1 calc R U . . .
C99 C 0.7416(5) 0.2241(3) 0.9307(3) 0.045(2) Uani 1 1 d . . . . .
H99 H 0.7154 0.2038 0.9104 0.054 Uiso 1 1 calc R U . . .
C100 C 0.7146(6) 0.2867(3) 1.0839(3) 0.045(2) Uani 1 1 d . . . . .
C101 C 0.6308(7) 0.3115(4) 1.0846(3) 0.061(3) Uani 1 1 d . . . . .
C102 C 0.6077(7) 0.3571(3) 1.1137(3) 0.061(3) Uani 1 1 d . . . . .
H102 H 0.5504 0.3769 1.1145 0.073 Uiso 1 1 calc R U . . .
C103 C 0.6682(7) 0.3723(3) 1.1404(3) 0.060(3) Uani 1 1 d . . . . .
C104 C 0.7521(7) 0.3442(4) 1.1367(3) 0.058(2) Uani 1 1 d . . . . .
H104 H 0.7941 0.3553 1.1547 0.070 Uiso 1 1 calc R U . . .
C105 C 0.7786(6) 0.3019(3) 1.1091(3) 0.047(2) Uani 1 1 d . . . . .
C106 C 0.5622(7) 0.2959(4) 1.0564(4) 0.080(3) Uani 1 1 d . . . . .
H10A H 0.5734 0.3119 1.0260 0.096 Uiso 1 1 calc R U . . .
H10B H 0.5018 0.3092 1.0707 0.096 Uiso 1 1 calc R U . . .
H10C H 0.5666 0.2566 1.0542 0.096 Uiso 1 1 calc R U . . .
C107 C 0.6407(8) 0.4176(4) 1.1723(3) 0.088(4) Uani 1 1 d . . . . .
H10D H 0.6182 0.4033 1.2022 0.105 Uiso 1 1 calc R U . . .
H10E H 0.5931 0.4418 1.1610 0.105 Uiso 1 1 calc R U . . .
H10F H 0.6925 0.4375 1.1747 0.105 Uiso 1 1 calc R U . . .
C108 C 0.8708(6) 0.2735(4) 1.1073(3) 0.057(2) Uani 1 1 d . . . . .
H10G H 0.8702 0.2438 1.1295 0.069 Uiso 1 1 calc R U . . .
H10H H 0.9122 0.2989 1.1143 0.069 Uiso 1 1 calc R U . . .
H10I H 0.8906 0.2592 1.0769 0.069 Uiso 1 1 calc R U . . .
C109 C 0.7451(5) 0.1889(3) 1.0732(2) 0.0397(19) Uani 1 1 d . . . . .
C110 C 0.7173(5) 0.1808(3) 1.1215(3) 0.048(2) Uani 1 1 d . . . . .
H110 H 0.6983 0.2104 1.1411 0.057 Uiso 1 1 calc R U . . .
C111 C 0.7199(6) 0.1283(3) 1.1377(3) 0.051(2) Uani 1 1 d . . . . .
H111 H 0.7029 0.1225 1.1693 0.061 Uiso 1 1 calc R U . . .
C112 C 0.7464(5) 0.0827(3) 1.1099(3) 0.044(2) Uani 1 1 d . . . . .
C113 C 0.7809(5) 0.0925(3) 1.0646(3) 0.0400(19) Uani 1 1 d . . . . .
H113 H 0.8027 0.0628 1.0456 0.048 Uiso 1 1 calc R U . . .
C114 C 0.7840(6) 0.1431(3) 1.0473(3) 0.050(2) Uani 1 1 d . . . . .
H114 H 0.8127 0.1482 1.0173 0.060 Uiso 1 1 calc R U . . .
C115 C 0.7406(5) 0.0318(3) 1.1273(3) 0.044(2) Uani 1 1 d . . . . .
C116 C 0.7315(7) 0.0186(4) 1.1768(3) 0.066(3) Uani 1 1 d . . . . .
C117 C 0.8064(8) 0.0216(4) 1.1975(4) 0.101(4) Uani 1 1 d D . . . .
C118 C 0.7937(13) 0.0050(5) 1.2454(5) 0.145(7) Uani 1 1 d . U . . .
H118 H 0.8417 0.0081 1.2624 0.174 Uiso 1 1 calc R U . . .
C119 C 0.7193(13) -0.0142(5) 1.2670(4) 0.125(6) Uani 1 1 d D U . . .
C120 C 0.6433(11) -0.0116(5) 1.2448(4) 0.112(5) Uani 1 1 d . . . . .
H120 H 0.5878 -0.0210 1.2606 0.134 Uiso 1 1 calc R U . . .
C121 C 0.6490(8) 0.0047(4) 1.1996(3) 0.069(3) Uani 1 1 d . . . . .
C122 C 0.8893(8) 0.0405(6) 1.1772(5) 0.153(7) Uani 1 1 d D . . . .
H12A H 0.8818 0.0799 1.1744 0.184 Uiso 1 1 calc R U . . .
H12B H 0.9067 0.0247 1.1471 0.184 Uiso 1 1 calc R U . . .
H12C H 0.9363 0.0297 1.1963 0.184 Uiso 1 1 calc R U . . .
C123 C 0.6997(13) -0.0304(7) 1.3192(4) 0.178(7) Uani 1 1 d D U . . .
H12D H 0.7333 -0.0090 1.3369 0.214 Uiso 1 1 calc R U . . .
H12E H 0.7186 -0.0688 1.3233 0.214 Uiso 1 1 calc R U . . .
H12F H 0.6353 -0.0233 1.3297 0.214 Uiso 1 1 calc R U . . .
C124 C 0.5710(6) 0.0004(5) 1.1725(4) 0.088(4) Uani 1 1 d . . . . .
H12G H 0.5708 -0.0371 1.1633 0.105 Uiso 1 1 calc R U . . .
H12H H 0.5781 0.0236 1.1454 0.105 Uiso 1 1 calc R U . . .
H12I H 0.5141 0.0118 1.1913 0.105 Uiso 1 1 calc R U . . .
C125 C 0.7474(5) -0.0143(3) 1.0977(3) 0.044(2) Uani 1 1 d . . . . .
C126 C 0.7038(5) -0.0132(3) 1.0589(3) 0.0418(19) Uani 1 1 d . . . . .
H126 H 0.6653 0.0179 1.0526 0.050 Uiso 1 1 calc R U . . .
C127 C 0.7156(5) -0.0564(3) 1.0293(3) 0.0415(19) Uani 1 1 d . . . . .
H127 H 0.6850 -0.0546 1.0034 0.050 Uiso 1 1 calc R U . . .
C128 C 0.7722(5) -0.1024(3) 1.0375(3) 0.043(2) Uani 1 1 d . . . . .
C129 C 0.8109(5) -0.1043(3) 1.0785(3) 0.046(2) Uani 1 1 d . . . . .
H129 H 0.8476 -0.1357 1.0857 0.055 Uiso 1 1 calc R U . . .
C130 C 0.7973(5) -0.0630(3) 1.1072(3) 0.052(2) Uani 1 1 d . . . . .
H130 H 0.8222 -0.0667 1.1348 0.062 Uiso 1 1 calc R U . . .
C131 C 0.7943(5) -0.1456(3) 1.0049(3) 0.044(2) Uani 1 1 d . . . . .
C132 C 0.8111(5) -0.2015(3) 1.0249(3) 0.049(2) Uani 1 1 d . . . . .
C133 C 0.8992(5) -0.2263(3) 1.0215(3) 0.048(2) Uani 1 1 d . . . . .
C134 C 0.9140(7) -0.2764(3) 1.0413(3) 0.064(3) Uani 1 1 d . . . . .
H134 H 0.9739 -0.2928 1.0403 0.077 Uiso 1 1 calc R U . . .
C135 C 0.8461(7) -0.3027(4) 1.0621(4) 0.077(3) Uani 1 1 d . . . . .
C136 C 0.7606(7) -0.2792(4) 1.0638(4) 0.085(3) Uani 1 1 d . . . . .
H136 H 0.7129 -0.2983 1.0780 0.102 Uiso 1 1 calc R U . . .
C137 C 0.7396(7) -0.2274(3) 1.0452(4) 0.070(3) Uani 1 1 d . . . . .
C138 C 0.9769(6) -0.1981(4) 0.9976(3) 0.062(3) Uani 1 1 d . . . . .
H13A H 0.9788 -0.2010 0.9647 0.075 Uiso 1 1 calc R U . . .
H13B H 1.0333 -0.2149 1.0067 0.075 Uiso 1 1 calc R U . . .
H13C H 0.9689 -0.1599 1.0059 0.075 Uiso 1 1 calc R U . . .
C139 C 0.8640(7) -0.3559(4) 1.0866(4) 0.092(4) Uani 1 1 d . . . . .
H13D H 0.8683 -0.3856 1.0653 0.111 Uiso 1 1 d R U . . .
H13E H 0.8147 -0.3601 1.1111 0.111 Uiso 1 1 d R U . . .
H13F H 0.9206 -0.3563 1.0993 0.111 Uiso 1 1 d R U . . .
C140 C 0.6449(6) -0.2039(4) 1.0481(5) 0.099(4) Uani 1 1 d . . . . .
H14A H 0.6364 -0.1710 1.0660 0.119 Uiso 1 1 calc R U . . .
H14B H 0.6053 -0.2300 1.0626 0.119 Uiso 1 1 calc R U . . .
H14C H 0.6302 -0.1953 1.0175 0.119 Uiso 1 1 calc R U . . .
C141 C 0.8054(5) -0.1367(3) 0.9594(3) 0.045(2) Uani 1 1 d . . . . .
C142 C 0.8142(5) -0.0839(3) 0.9397(3) 0.044(2) Uani 1 1 d . . . . .
H142 H 0.8220 -0.0551 0.9586 0.053 Uiso 1 1 calc R U . . .
C143 C 0.8116(6) -0.0743(3) 0.8960(3) 0.051(2) Uani 1 1 d . . . . .
H143 H 0.8144 -0.0384 0.8847 0.061 Uiso 1 1 calc R U . . .
C144 C 0.8050(6) -0.1160(3) 0.8657(3) 0.052(2) Uani 1 1 d . . . . .
C145 C 0.8076(6) -0.1701(3) 0.8833(4) 0.055(2) Uani 1 1 d . . . . .
H145 H 0.8095 -0.1995 0.8634 0.066 Uiso 1 1 calc R U . . .
C146 C 0.8073(5) -0.1789(3) 0.9272(4) 0.052(2) Uani 1 1 d . . . . .
H146 H 0.8084 -0.2151 0.9382 0.063 Uiso 1 1 calc R U . . .
C147 C 0.8190(7) -0.1473(3) 0.7871(3) 0.058(2) Uani 1 1 d . . . . .
C148 C 0.7499(7) -0.1629(4) 0.7660(3) 0.065(3) Uani 1 1 d . . . . .
C149 C 0.7779(10) -0.2023(4) 0.7307(4) 0.090(4) Uani 1 1 d . . . . .
H149 H 0.7332 -0.2137 0.7145 0.108 Uiso 1 1 calc R U . . .
C150 C 0.8626(11) -0.2234(4) 0.7195(4) 0.092(4) Uani 1 1 d . . . . .
C151 C 0.9295(9) -0.2072(4) 0.7430(4) 0.089(4) Uani 1 1 d . . . . .
H151 H 0.9898 -0.2224 0.7355 0.107 Uiso 1 1 calc R U . . .
C152 C 0.9086(7) -0.1686(3) 0.7777(3) 0.065(3) Uani 1 1 d . . . . .
C153 C 0.6554(8) -0.1408(5) 0.7748(4) 0.092(4) Uani 1 1 d . . . . .
H15A H 0.6376 -0.1371 0.8076 0.110 Uiso 1 1 calc R U . . .
H15B H 0.6177 -0.1652 0.7629 0.110 Uiso 1 1 calc R U . . .
H15C H 0.6479 -0.1053 0.7600 0.110 Uiso 1 1 calc R U . . .
C154 C 0.8840(11) -0.2669(4) 0.6851(4) 0.129(6) Uani 1 1 d . . . . .
H15D H 0.9060 -0.3005 0.6997 0.155 Uiso 1 1 calc R U . . .
H15E H 0.9305 -0.2564 0.6611 0.155 Uiso 1 1 calc R U . . .
H15F H 0.8298 -0.2725 0.6719 0.155 Uiso 1 1 calc R U . . .
C155 C 0.9839(7) -0.1512(4) 0.8040(4) 0.095(4) Uani 1 1 d . . . . .
H15G H 0.9754 -0.1121 0.8082 0.115 Uiso 1 1 calc R U . . .
H15H H 1.0429 -0.1611 0.7865 0.115 Uiso 1 1 calc R U . . .
H15I H 0.9804 -0.1695 0.8336 0.115 Uiso 1 1 calc R U . . .
C156 C 0.7652(6) -0.0535(3) 0.8066(3) 0.058(2) Uani 1 1 d . . . . .
C157 C 0.8066(6) -0.0293(3) 0.7680(3) 0.054(2) Uani 1 1 d . . . . .
H157 H 0.8576 -0.0473 0.7504 0.065 Uiso 1 1 calc R U . . .
C158 C 0.7725(6) 0.0209(3) 0.7560(3) 0.060(2) Uani 1 1 d . . . . .
H158 H 0.8004 0.0372 0.7293 0.073 Uiso 1 1 calc R U . . .
C159 C 0.6997(6) 0.0491(3) 0.7807(3) 0.051(2) Uani 1 1 d . . . . .
C160 C 0.6581(6) 0.0239(3) 0.8185(3) 0.057(2) Uani 1 1 d . . . . .
H160 H 0.6070 0.0426 0.8356 0.068 Uiso 1 1 calc R U . . .
C161 C 0.6876(5) -0.0271(3) 0.8324(3) 0.055(2) Uani 1 1 d . . . . .
H161 H 0.6574 -0.0440 0.8583 0.067 Uiso 1 1 calc R U . . .
N1 N 0.6389(4) 0.6031(2) 0.6912(2) 0.0461(17) Uani 1 1 d . . . . .
N2 N 0.8334(5) 0.2778(3) 0.4433(2) 0.062(2) Uani 1 1 d . . . . .
N3 N 0.7374(4) 0.2393(2) 1.0549(2) 0.0424(16) Uani 1 1 d . . . . .
N4 N 0.7961(5) -0.1056(2) 0.8222(2) 0.0511(18) Uani 1 1 d . . . . .
F1 F 1.1348(5) 0.3497(3) 0.3907(4) 0.169(4) Uani 1 1 d . . . . .
F2 F 1.1391(5) 0.4305(3) 0.3747(3) 0.150(3) Uani 1 1 d . . . . .
F3 F 1.0262(6) 0.3832(4) 0.3576(3) 0.162(4) Uani 1 1 d . . . . .
F4 F 0.9935(4) 0.4482(3) 0.4087(3) 0.132(3) Uani 1 1 d . . . . .
F5 F 0.9932(5) 0.3655(3) 0.4248(2) 0.116(2) Uani 1 1 d . . . . .
F6 F 1.0953(5) 0.4063(5) 0.4470(3) 0.178(5) Uani 1 1 d . . . . .
F7 F 0.2931(4) 0.7484(2) 0.70288(18) 0.0855(18) Uani 1 1 d . . . . .
F8 F 0.2023(5) 0.8116(3) 0.7429(2) 0.107(2) Uani 1 1 d . . . . .
F9 F 0.1468(4) 0.7377(3) 0.7138(2) 0.103(2) Uani 1 1 d . . . . .
F10 F 0.1485(4) 0.7442(3) 0.78905(19) 0.109(2) Uani 1 1 d . . . . .
F11 F 0.2435(4) 0.6833(3) 0.7506(2) 0.0968(19) Uani 1 1 d . . . . .
F12 F 0.2964(5) 0.7552(3) 0.7780(2) 0.105(2) Uani 1 1 d . . . . .
F13 F 0.5371(5) 0.1625(3) 1.0240(3) 0.145(4) Uani 1 1 d . . . . .
F14 F 0.5315(4) 0.1629(2) 1.0992(2) 0.109(3) Uani 1 1 d . . . . .
F15 F 0.5383(4) 0.0823(2) 1.0647(2) 0.104(2) Uani 1 1 d . . . . .
F16 F 0.4148(4) 0.1139(2) 1.10453(19) 0.0908(19) Uani 1 1 d . . . . .
F17 F 0.4207(3) 0.11376(19) 1.03138(19) 0.0744(16) Uani 1 1 d . . . . .
F18 F 0.4117(3) 0.19367(19) 1.06666(18) 0.0690(14) Uani 1 1 d . . . . .
F19 F 0.5098(5) 0.5662(4) 0.4969(3) 0.154(4) Uani 1 1 d . . . . .
F20 F 0.5986(4) 0.4853(4) 0.5194(2) 0.130(3) Uani 1 1 d . . . . .
F21 F 0.5459(4) 0.4894(4) 0.4511(2) 0.142(3) Uani 1 1 d . . . . .
F22 F 0.9017(3) 0.0166(2) 0.9850(2) 0.096(2) Uani 1 1 d . . . . .
F23 F 0.9586(4) 0.0040(3) 1.0518(2) 0.103(2) Uani 1 1 d . . . . .
F24 F 0.9841(4) -0.0613(2) 0.9974(3) 0.111(2) Uani 1 1 d . . . . .
P1 P 1.06498(16) 0.39823(10) 0.40025(8) 0.0530(6) Uani 1 1 d . . . . .
P2 P 0.2223(2) 0.74790(14) 0.74711(9) 0.0789(9) Uani 1 1 d . . . . .
P3 P 0.47532(15) 0.13806(9) 1.06649(8) 0.0509(6) Uani 1 1 d . . . . .
P4 P 0.5000 0.5000 0.5000 0.120(2) Uani 1 2 d S . P . .
P5 P 1.0000 0.0000 1.0000 0.0710(12) Uani 1 2 d S . P . .
C162 C 0.4126(7) 0.9203(4) 0.0535(3) 0.074(3) Uani 1 1 d . . . . .
H162 H 0.4429 0.9050 0.0239 0.089 Uiso 1 1 calc R U . . .
Cl1 Cl 0.45399(17) 0.97967(10) 0.06235(8) 0.0680(7) Uani 1 1 d . . . . .
Cl2 Cl 0.29347(17) 0.93120(10) 0.05187(10) 0.0760(8) Uani 1 1 d . . . . .
Cl3 Cl 0.42853(18) 0.87179(10) 0.09794(9) 0.0752(7) Uani 1 1 d . . . . .
C163 C 0.1059(5) 0.5508(4) 0.4189(4) 0.089(3) Uani 1 1 d D . . . .
H163 H 0.0972 0.5134 0.4101 0.106 Uiso 1 1 calc R U . . .
Cl4 Cl 0.21654(19) 0.55036(11) 0.43233(9) 0.0816(8) Uani 1 1 d D . . . .
Cl5 Cl 0.0287(2) 0.56826(11) 0.46571(10) 0.0914(9) Uani 1 1 d . . . . .
Cl6 Cl 0.09283(19) 0.59383(12) 0.37183(9) 0.0871(8) Uani 1 1 d . . . . .
C164 C 0.4198(11) 0.8422(6) 0.6987(4) 0.136(5) Uani 1 1 d D . . . .
H164 H 0.3673 0.8202 0.7028 0.163 Uiso 1 1 calc R U . . .
Cl7 Cl 0.5137(3) 0.80188(17) 0.67665(15) 0.1422(15) Uani 1 1 d . . . . .
Cl8 Cl 0.4367(3) 0.8651(2) 0.75285(18) 0.1652(18) Uani 1 1 d D . . . .
Cl9 Cl 0.3984(3) 0.8947(2) 0.6619(2) 0.202(3) Uani 1 1 d . . . . .
C165 C 0.0411(7) 0.9144(5) 0.1347(3) 0.181(7) Uani 1 1 d D U . . .
H165 H 0.0105 0.9482 0.1227 0.218 Uiso 1 1 calc R U . . .
Cl10 Cl 0.1409(4) 0.9270(2) 0.15379(18) 0.196(2) Uani 1 1 d D . . . .
Cl11 Cl 0.0636(4) 0.8654(2) 0.0938(2) 0.207(3) Uani 1 1 d D . . . .
Cl12 Cl -0.0295(3) 0.8862(2) 0.18009(19) 0.191(2) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C13 1.496(11) . ?
C1 C25 1.500(9) . ?
C1 C14 1.528(10) . ?
C1 C2 1.543(9) . ?
C2 C3 1.354(10) . ?
C2 C7 1.389(11) . ?
C3 C4 1.399(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(11) . ?
C4 C26 1.492(11) . ?
C5 C6 1.390(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.423(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.426(11) . ?
C8 C9 1.364(11) . ?
C8 C13 1.454(11) . ?
C9 C10 1.382(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.360(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.444(12) . ?
C11 C159 1.501(11) . ?
C12 C13 1.369(11) . ?
C12 H12 0.9500 . ?
C14 C19 1.363(11) . ?
C14 C15 1.408(11) . ?
C15 C16 1.425(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.334(12) . ?
C16 C91 1.502(12) . ?
C17 C18 1.414(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.451(11) . ?
C20 C25 1.377(10) . ?
C20 C21 1.405(11) . ?
C21 C22 1.384(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.412(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(10) . ?
C23 C94 1.448(10) . ?
C24 C25 1.388(10) . ?
C24 H24 0.9500 . ?
C26 C27 1.358(11) . ?
C26 C31 1.368(10) . ?
C27 C28 1.409(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(11) . ?
C29 N1 1.451(10) . ?
C30 C31 1.412(11) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.365(13) . ?
C32 C37 1.398(14) . ?
C32 N1 1.489(10) . ?
C33 C34 1.397(15) . ?
C33 C38 1.478(16) . ?
C34 C35 1.44(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.29(2) . ?
C35 C39 1.584(15) . ?
C36 C37 1.416(15) . ?
C36 H36 0.9500 . ?
C37 C40 1.447(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N1 1.309(10) . ?
C41 C46 1.393(11) . ?
C41 C42 1.458(11) . ?
C42 C43 1.328(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.441(12) . ?
C43 H43 0.9500 . ?
C44 C47 1.377(11) . ?
C44 C45 1.443(11) . ?
C45 C46 1.360(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C57 1.468(11) . ?
C47 C48 1.475(12) . ?
C48 C53 1.375(15) . ?
C48 C49 1.439(14) . ?
C49 C50 1.361(13) . ?
C49 C54 1.497(13) . ?
C50 C51 1.48(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.27(2) . ?
C51 C55 1.564(9) . ?
C52 C53 1.466(19) . ?
C52 H52 0.9500 . ?
C53 C56 1.56(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.395(11) . ?
C57 C58 1.439(11) . ?
C58 C59 1.337(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.378(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.412(11) . ?
C60 C63 1.525(13) . ?
C61 C62 1.387(12) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C73 1.370(12) . ?
C63 C64 1.454(11) . ?
C64 C65 1.415(13) . ?
C64 C69 1.429(11) . ?
C65 C66 1.411(14) . ?
C65 C70 1.520(14) . ?
C66 C67 1.376(14) . ?
C66 H66 0.9500 . ?
C67 C68 1.376(13) . ?
C67 C71 1.566(12) . ?
C68 C69 1.369(11) . ?
C68 H68 0.9500 . ?
C69 C72 1.517(12) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C78 1.456(12) . ?
C73 C74 1.461(11) . ?
C74 C75 1.280(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.448(12) . ?
C75 H75 0.9500 . ?
C76 N2 1.311(11) . ?
C76 C77 1.432(11) . ?
C77 C78 1.335(13) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.375(14) . ?
C79 C80 1.402(14) . ?
C79 N2 1.438(11) . ?
C80 C81 1.406(15) . ?
C80 C85 1.490(16) . ?
C81 C82 1.373(17) . ?
C81 H81 0.9500 . ?
C82 C83 1.445(16) . ?
C82 C86 1.539(15) . ?
C83 C84 1.391(13) . ?
C83 H83 0.9500 . ?
C84 C87 1.467(14) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C93 1.341(13) . ?
C88 C89 1.419(13) . ?
C88 N2 1.456(11) . ?
C89 C90 1.408(12) . ?
C89 H89 0.9500 . ?
C90 C91 1.349(12) . ?
C90 H90 0.9500 . ?
C91 C92 1.402(12) . ?
C92 C93 1.388(12) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 C95 1.395(11) . ?
C94 C99 1.401(11) . ?
C95 C96 1.360(10) . ?
C95 H95 0.9500 . ?
C96 C97 1.364(10) . ?
C96 H96 0.9500 . ?
C97 C98 1.428(11) . ?
C97 N3 1.429(9) . ?
C98 C99 1.382(10) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C101 1.347(12) . ?
C100 C105 1.389(11) . ?
C100 N3 1.468(9) . ?
C101 C102 1.432(12) . ?
C101 C106 1.506(14) . ?
C102 C103 1.379(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.376(13) . ?
C103 C107 1.485(11) . ?
C104 C105 1.349(11) . ?
C104 H104 0.9500 . ?
C105 C108 1.490(12) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 N3 1.358(9) . ?
C109 C114 1.424(10) . ?
C109 C110 1.458(10) . ?
C110 C111 1.381(11) . ?
C110 H110 0.9500 . ?
C111 C112 1.418(11) . ?
C111 H111 0.9500 . ?
C112 C115 1.364(10) . ?
C112 C113 1.401(10) . ?
C113 C114 1.353(10) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 C125 1.453(11) . ?
C115 C116 1.494(12) . ?
C116 C117 1.370(13) . ?
C116 C121 1.405(14) . ?
C117 C122 1.433(9) . ?
C117 C118 1.466(17) . ?
C118 C119 1.34(2) . ?
C118 H118 0.9500 . ?
C119 C120 1.396(19) . ?
C119 C123 1.591(9) . ?
C120 C121 1.391(14) . ?
C120 H120 0.9500 . ?
C121 C124 1.530(13) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C125 C130 1.405(10) . ?
C125 C126 1.406(11) . ?
C126 C127 1.392(10) . ?
C126 H126 0.9500 . ?
C127 C128 1.395(10) . ?
C127 H127 0.9500 . ?
C128 C129 1.421(11) . ?
C128 C131 1.455(11) . ?
C129 C130 1.338(11) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C131 C141 1.356(11) . ?
C131 C132 1.512(10) . ?
C132 C137 1.374(12) . ?
C132 C133 1.400(10) . ?
C133 C134 1.377(11) . ?
C133 C138 1.514(12) . ?
C134 C135 1.342(13) . ?
C134 H134 0.9500 . ?
C135 C136 1.358(13) . ?
C135 C139 1.513(12) . ?
C136 C137 1.414(12) . ?
C136 H136 0.9500 . ?
C137 C140 1.482(13) . ?
C138 H13A 0.9800 . ?
C138 H13B 0.9800 . ?
C138 H13C 0.9800 . ?
C139 H13D 0.9800 . ?
C139 H13E 0.9800 . ?
C139 H13F 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 C146 1.439(11) . ?
C141 C142 1.439(10) . ?
C142 C143 1.321(11) . ?
C142 H142 0.9500 . ?
C143 C144 1.417(11) . ?
C143 H143 0.9500 . ?
C144 N4 1.337(10) . ?
C144 C145 1.432(11) . ?
C145 C146 1.322(12) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 C148 1.383(13) . ?
C147 C152 1.396(13) . ?
C147 N4 1.477(10) . ?
C148 C149 1.448(14) . ?
C148 C153 1.467(14) . ?
C149 C150 1.334(16) . ?
C149 H149 0.9500 . ?
C150 C151 1.404(17) . ?
C150 C154 1.493(13) . ?
C151 C152 1.413(13) . ?
C151 H151 0.9500 . ?
C152 C155 1.566(14) . ?
C153 H15A 0.9800 . ?
C153 H15B 0.9800 . ?
C153 H15C 0.9800 . ?
C154 H15D 0.9800 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
C155 H15G 0.9800 . ?
C155 H15H 0.9800 . ?
C155 H15I 0.9800 . ?
C156 C157 1.383(12) . ?
C156 N4 1.423(10) . ?
C156 C161 1.422(11) . ?
C157 C158 1.361(11) . ?
C157 H157 0.9500 . ?
C158 C159 1.375(11) . ?
C158 H158 0.9500 . ?
C159 C160 1.380(12) . ?
C160 C161 1.376(11) . ?
C160 H160 0.9500 . ?
C161 H161 0.9500 . ?
F1 P1 1.528(7) . ?
F2 P1 1.547(7) . ?
F3 P1 1.541(7) . ?
F4 P1 1.565(6) . ?
F5 P1 1.519(6) . ?
F6 P1 1.548(7) . ?
F7 P2 1.579(6) . ?
F8 P2 1.592(7) . ?
F9 P2 1.653(7) . ?
F10 P2 1.563(6) . ?
F11 P2 1.614(7) . ?
F12 P2 1.571(7) . ?
F13 P3 1.610(7) . ?
F14 P3 1.555(6) . ?
F15 P3 1.600(5) . ?
F16 P3 1.507(6) . ?
F17 P3 1.586(5) . ?
F18 P3 1.604(5) . ?
F19 P4 1.671(10) . ?
F20 P4 1.673(7) . ?
F21 P4 1.541(6) . ?
F22 P5 1.619(6) . ?
F23 P5 1.586(7) . ?
F24 P5 1.576(5) . ?
P4 F21 1.541(6) 2_666 ?
P4 F19 1.671(10) 2_666 ?
P4 F20 1.673(7) 2_666 ?
P5 F24 1.576(5) 2_757 ?
P5 F23 1.586(7) 2_757 ?
P5 F22 1.619(6) 2_757 ?
C162 Cl1 1.705(10) . ?
C162 Cl3 1.793(10) . ?
C162 Cl2 1.799(11) . ?
C162 H162 1.0000 . ?
C163 Cl5 1.726(11) . ?
C163 Cl6 1.761(12) . ?
C163 Cl4 1.770(8) . ?
C163 H163 1.0000 . ?
C164 Cl7 1.715(16) . ?
C164 Cl9 1.718(14) . ?
C164 Cl8 1.786(9) . ?
C164 H164 1.0000 . ?
C165 Cl11 1.727(9) . ?
C165 Cl10 1.740(9) . ?
C165 Cl12 1.778(9) . ?
C165 H165 1.0000 . ?

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
C13 C1 C25 114.2(6) . . ?
C13 C1 C14 115.6(6) . . ?
C25 C1 C14 100.4(6) . . ?
C13 C1 C2 102.5(6) . . ?
C25 C1 C2 111.5(6) . . ?
C14 C1 C2 113.1(6) . . ?
C3 C2 C7 124.3(7) . . ?
C3 C2 C1 126.7(7) . . ?
C7 C2 C1 109.0(7) . . ?
C2 C3 C4 119.0(8) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.1(8) . . ?
C5 C4 C26 120.1(7) . . ?
C3 C4 C26 120.5(7) . . ?
C4 C5 C6 121.2(8) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 119.6(8) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 116.7(8) . . ?
C2 C7 C8 111.0(7) . . ?
C6 C7 C8 132.3(8) . . ?
C9 C8 C7 135.1(7) . . ?
C9 C8 C13 117.0(7) . . ?
C7 C8 C13 107.9(7) . . ?
C8 C9 C10 124.0(8) . . ?
C8 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
C11 C10 C9 118.7(8) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 121.1(8) . . ?
C10 C11 C159 121.9(8) . . ?
C12 C11 C159 116.6(7) . . ?
C13 C12 C11 118.5(8) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C8 120.7(8) . . ?
C12 C13 C1 129.7(7) . . ?
C8 C13 C1 109.4(7) . . ?
C19 C14 C15 122.3(8) . . ?
C19 C14 C1 110.2(7) . . ?
C15 C14 C1 126.7(8) . . ?
C14 C15 C16 117.4(9) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
C17 C16 C15 119.7(8) . . ?
C17 C16 C91 121.1(8) . . ?
C15 C16 C91 119.0(8) . . ?
C16 C17 C18 122.2(8) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C19 C18 C17 118.8(9) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C14 C19 C18 119.1(8) . . ?
C14 C19 C20 109.6(7) . . ?
C18 C19 C20 131.2(8) . . ?
C25 C20 C21 119.2(7) . . ?
C25 C20 C19 107.7(7) . . ?
C21 C20 C19 133.1(8) . . ?
C22 C21 C20 119.9(8) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.9(8) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 118.5(7) . . ?
C24 C23 C94 120.5(7) . . ?
C22 C23 C94 120.8(7) . . ?
C25 C24 C23 119.7(7) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C20 C25 C24 121.8(7) . . ?
C20 C25 C1 111.8(6) . . ?
C24 C25 C1 126.3(7) . . ?
C27 C26 C31 120.1(8) . . ?
C27 C26 C4 118.4(7) . . ?
C31 C26 C4 121.4(7) . . ?
C26 C27 C28 120.2(8) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.1(8) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 121.2(8) . . ?
C28 C29 N1 118.9(7) . . ?
C30 C29 N1 119.9(7) . . ?
C29 C30 C31 118.2(7) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C26 C31 C30 120.8(7) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C37 126.3(9) . . ?
C33 C32 N1 117.5(8) . . ?
C37 C32 N1 116.0(8) . . ?
C32 C33 C34 115.1(12) . . ?
C32 C33 C38 122.3(9) . . ?
C34 C33 C38 122.5(11) . . ?
C33 C34 C35 120.2(12) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 121.3(11) . . ?
C36 C35 C39 128.3(18) . . ?
C34 C35 C39 110.3(16) . . ?
C35 C36 C37 121.7(14) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C32 C37 C36 115.3(12) . . ?
C32 C37 C40 123.4(9) . . ?
C36 C37 C40 121.4(12) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 C46 122.5(7) . . ?
N1 C41 C42 119.8(7) . . ?
C46 C41 C42 117.7(7) . . ?
C43 C42 C41 119.3(8) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C44 123.3(8) . . ?
C42 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
C47 C44 C43 123.3(8) . . ?
C47 C44 C45 120.3(8) . . ?
C43 C44 C45 116.0(8) . . ?
C46 C45 C44 119.7(8) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C41 123.0(8) . . ?
C45 C46 H46 118.5 . . ?
C41 C46 H46 118.5 . . ?
C44 C47 C57 120.6(7) . . ?
C44 C47 C48 122.9(8) . . ?
C57 C47 C48 116.5(7) . . ?
C53 C48 C49 121.8(10) . . ?
C53 C48 C47 120.8(10) . . ?
C49 C48 C47 117.3(8) . . ?
C50 C49 C48 117.2(10) . . ?
C50 C49 C54 120.6(10) . . ?
C48 C49 C54 122.2(9) . . ?
C49 C50 C51 120.7(12) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 119.2(11) . . ?
C52 C51 C55 118.7(16) . . ?
C50 C51 C55 121.4(16) . . ?
C51 C52 C53 121.8(12) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C48 C53 C52 117.4(12) . . ?
C48 C53 C56 118.2(12) . . ?
C52 C53 C56 124.1(12) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 117.7(8) . . ?
C62 C57 C47 122.0(7) . . ?
C58 C57 C47 120.3(8) . . ?
C59 C58 C57 120.2(8) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 121.5(8) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C59 C60 C61 120.1(9) . . ?
C59 C60 C63 120.5(7) . . ?
C61 C60 C63 119.2(8) . . ?
C62 C61 C60 118.2(8) . . ?
C62 C61 H61 120.9 . . ?
C60 C61 H61 120.9 . . ?
C61 C62 C57 121.5(8) . . ?
C61 C62 H62 119.3 . . ?
C57 C62 H62 119.3 . . ?
C73 C63 C64 125.4(9) . . ?
C73 C63 C60 121.0(7) . . ?
C64 C63 C60 113.3(9) . . ?
C65 C64 C69 117.7(8) . . ?
C65 C64 C63 121.7(8) . . ?
C69 C64 C63 120.5(8) . . ?
C64 C65 C66 119.7(9) . . ?
C64 C65 C70 120.2(9) . . ?
C66 C65 C70 119.8(10) . . ?
C67 C66 C65 120.2(11) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C68 C67 C66 119.8(9) . . ?
C68 C67 C71 120.5(8) . . ?
C66 C67 C71 119.2(10) . . ?
C69 C68 C67 121.7(8) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C68 C69 C64 120.2(8) . . ?
C68 C69 C72 119.9(8) . . ?
C64 C69 C72 119.8(8) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C63 C73 C78 121.8(8) . . ?
C63 C73 C74 124.1(8) . . ?
C78 C73 C74 114.0(8) . . ?
C75 C74 C73 122.7(9) . . ?
C75 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
C74 C75 C76 121.3(8) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
N2 C76 C77 119.1(8) . . ?
N2 C76 C75 122.1(8) . . ?
C77 C76 C75 118.8(8) . . ?
C78 C77 C76 117.9(8) . . ?
C78 C77 H77 121.0 . . ?
C76 C77 H77 121.0 . . ?
C77 C78 C73 124.1(8) . . ?
C77 C78 H78 118.0 . . ?
C73 C78 H78 118.0 . . ?
C84 C79 C80 122.5(9) . . ?
C84 C79 N2 118.6(9) . . ?
C80 C79 N2 118.9(10) . . ?
C79 C80 C81 119.2(11) . . ?
C79 C80 C85 122.0(11) . . ?
C81 C80 C85 118.8(12) . . ?
C82 C81 C80 119.5(13) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
C81 C82 C83 120.3(11) . . ?
C81 C82 C86 120.6(13) . . ?
C83 C82 C86 118.3(14) . . ?
C84 C83 C82 119.6(11) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C79 C84 C83 118.7(11) . . ?
C79 C84 C87 122.4(9) . . ?
C83 C84 C87 118.9(11) . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C93 C88 C89 119.2(9) . . ?
C93 C88 N2 124.3(9) . . ?
C89 C88 N2 116.3(8) . . ?
C90 C89 C88 117.1(9) . . ?
C90 C89 H89 121.5 . . ?
C88 C89 H89 121.5 . . ?
C91 C90 C89 123.1(10) . . ?
C91 C90 H90 118.4 . . ?
C89 C90 H90 118.4 . . ?
C90 C91 C92 118.8(9) . . ?
C90 C91 C16 118.7(9) . . ?
C92 C91 C16 122.5(8) . . ?
C93 C92 C91 118.6(10) . . ?
C93 C92 H92 120.7 . . ?
C91 C92 H92 120.7 . . ?
C88 C93 C92 123.2(10) . . ?
C88 C93 H93 118.4 . . ?
C92 C93 H93 118.4 . . ?
C95 C94 C99 116.8(7) . . ?
C95 C94 C23 122.4(7) . . ?
C99 C94 C23 120.8(7) . . ?
C96 C95 C94 121.8(8) . . ?
C96 C95 H95 119.1 . . ?
C94 C95 H95 119.1 . . ?
C95 C96 C97 121.6(7) . . ?
C95 C96 H96 119.2 . . ?
C97 C96 H96 119.2 . . ?
C96 C97 C98 118.6(7) . . ?
C96 C97 N3 121.9(7) . . ?
C98 C97 N3 119.5(7) . . ?
C99 C98 C97 118.7(7) . . ?
C99 C98 H98 120.6 . . ?
C97 C98 H98 120.6 . . ?
C98 C99 C94 121.9(8) . . ?
C98 C99 H99 119.0 . . ?
C94 C99 H99 119.0 . . ?
C101 C100 C105 125.2(8) . . ?
C101 C100 N3 116.2(8) . . ?
C105 C100 N3 118.6(7) . . ?
C100 C101 C102 116.3(9) . . ?
C100 C101 C106 125.1(8) . . ?
C102 C101 C106 118.6(9) . . ?
C103 C102 C101 120.4(9) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C102 C103 C104 118.1(8) . . ?
C102 C103 C107 119.4(9) . . ?
C104 C103 C107 122.6(10) . . ?
C105 C104 C103 124.2(9) . . ?
C105 C104 H104 117.9 . . ?
C103 C104 H104 117.9 . . ?
C104 C105 C100 115.7(8) . . ?
C104 C105 C108 120.7(8) . . ?
C100 C105 C108 123.6(7) . . ?
C101 C106 H10A 109.5 . . ?
C101 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C101 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C103 C107 H10D 109.5 . . ?
C103 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C103 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C105 C108 H10G 109.5 . . ?
C105 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C105 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
N3 C109 C114 122.4(7) . . ?
N3 C109 C110 119.7(7) . . ?
C114 C109 C110 117.8(7) . . ?
C111 C110 C109 117.3(7) . . ?
C111 C110 H110 121.3 . . ?
C109 C110 H110 121.3 . . ?
C110 C111 C112 123.5(7) . . ?
C110 C111 H111 118.2 . . ?
C112 C111 H111 118.2 . . ?
C115 C112 C113 122.3(8) . . ?
C115 C112 C111 120.7(7) . . ?
C113 C112 C111 117.0(7) . . ?
C114 C113 C112 121.9(7) . . ?
C114 C113 H113 119.1 . . ?
C112 C113 H113 119.1 . . ?
C113 C114 C109 121.3(7) . . ?
C113 C114 H114 119.3 . . ?
C109 C114 H114 119.3 . . ?
C112 C115 C125 121.0(7) . . ?
C112 C115 C116 123.7(8) . . ?
C125 C115 C116 115.2(7) . . ?
C117 C116 C121 123.8(9) . . ?
C117 C116 C115 116.3(9) . . ?
C121 C116 C115 119.9(8) . . ?
C122 C117 C116 126.3(10) . . ?
C122 C117 C118 120.7(11) . . ?
C116 C117 C118 113.0(11) . . ?
C119 C118 C117 124.9(12) . . ?
C119 C118 H118 117.5 . . ?
C117 C118 H118 117.5 . . ?
C118 C119 C120 118.4(11) . . ?
C118 C119 C123 127.3(14) . . ?
C120 C119 C123 113.3(14) . . ?
C119 C120 C121 119.9(12) . . ?
C119 C120 H120 120.1 . . ?
C121 C120 H120 120.1 . . ?
C120 C121 C116 119.3(10) . . ?
C120 C121 C124 121.1(10) . . ?
C116 C121 C124 119.1(8) . . ?
C117 C122 H12A 109.5 . . ?
C117 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C117 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C119 C123 H12D 109.5 . . ?
C119 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C119 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C130 C125 C126 116.4(8) . . ?
C130 C125 C115 121.1(7) . . ?
C126 C125 C115 122.5(7) . . ?
C127 C126 C125 121.8(7) . . ?
C127 C126 H126 119.1 . . ?
C125 C126 H126 119.1 . . ?
C126 C127 C128 120.3(7) . . ?
C126 C127 H127 119.8 . . ?
C128 C127 H127 119.8 . . ?
C127 C128 C129 117.1(8) . . ?
C127 C128 C131 121.8(7) . . ?
C129 C128 C131 121.0(7) . . ?
C130 C129 C128 121.8(7) . . ?
C130 C129 H129 119.1 . . ?
C128 C129 H129 119.1 . . ?
C129 C130 C125 122.2(8) . . ?
C129 C130 H130 118.9 . . ?
C125 C130 H130 118.9 . . ?
C141 C131 C128 123.0(7) . . ?
C141 C131 C132 121.5(8) . . ?
C128 C131 C132 115.4(7) . . ?
C137 C132 C133 121.3(7) . . ?
C137 C132 C131 119.4(7) . . ?
C133 C132 C131 119.3(7) . . ?
C134 C133 C132 118.7(8) . . ?
C134 C133 C138 120.6(8) . . ?
C132 C133 C138 120.7(7) . . ?
C135 C134 C133 121.8(9) . . ?
C135 C134 H134 119.1 . . ?
C133 C134 H134 119.1 . . ?
C134 C135 C136 119.1(9) . . ?
C134 C135 C139 121.1(9) . . ?
C136 C135 C139 119.6(10) . . ?
C135 C136 C137 122.8(10) . . ?
C135 C136 H136 118.6 . . ?
C137 C136 H136 118.6 . . ?
C132 C137 C136 116.3(8) . . ?
C132 C137 C140 123.6(8) . . ?
C136 C137 C140 120.2(9) . . ?
C133 C138 H13A 109.5 . . ?
C133 C138 H13B 109.5 . . ?
H13A C138 H13B 109.5 . . ?
C133 C138 H13C 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
C135 C139 H13D 109.6 . . ?
C135 C139 H13E 109.5 . . ?
H13D C139 H13E 109.5 . . ?
C135 C139 H13F 109.4 . . ?
H13D C139 H13F 109.5 . . ?
H13E C139 H13F 109.5 . . ?
C137 C140 H14A 109.5 . . ?
C137 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C137 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C131 C141 C146 122.8(7) . . ?
C131 C141 C142 122.4(7) . . ?
C146 C141 C142 114.8(8) . . ?
C143 C142 C141 121.7(8) . . ?
C143 C142 H142 119.1 . . ?
C141 C142 H142 119.1 . . ?
C142 C143 C144 121.8(8) . . ?
C142 C143 H143 119.1 . . ?
C144 C143 H143 119.1 . . ?
N4 C144 C143 121.5(7) . . ?
N4 C144 C145 120.8(8) . . ?
C143 C144 C145 117.7(8) . . ?
C146 C145 C144 119.7(8) . . ?
C146 C145 H145 120.2 . . ?
C144 C145 H145 120.2 . . ?
C145 C146 C141 123.5(8) . . ?
C145 C146 H146 118.2 . . ?
C141 C146 H146 118.2 . . ?
C148 C147 C152 124.4(8) . . ?
C148 C147 N4 117.6(8) . . ?
C152 C147 N4 118.0(8) . . ?
C147 C148 C149 114.6(9) . . ?
C147 C148 C153 125.5(9) . . ?
C149 C148 C153 119.8(10) . . ?
C150 C149 C148 123.9(11) . . ?
C150 C149 H149 118.0 . . ?
C148 C149 H149 118.0 . . ?
C149 C150 C151 118.9(10) . . ?
C149 C150 C154 120.1(14) . . ?
C151 C150 C154 120.8(13) . . ?
C150 C151 C152 121.1(11) . . ?
C150 C151 H151 119.4 . . ?
C152 C151 H151 119.4 . . ?
C147 C152 C151 117.0(10) . . ?
C147 C152 C155 122.5(8) . . ?
C151 C152 C155 120.5(10) . . ?
C148 C153 H15A 109.5 . . ?
C148 C153 H15B 109.5 . . ?
H15A C153 H15B 109.5 . . ?
C148 C153 H15C 109.5 . . ?
H15A C153 H15C 109.5 . . ?
H15B C153 H15C 109.5 . . ?
C150 C154 H15D 109.5 . . ?
C150 C154 H15E 109.5 . . ?
H15D C154 H15E 109.5 . . ?
C150 C154 H15F 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
C152 C155 H15G 109.5 . . ?
C152 C155 H15H 109.5 . . ?
H15G C155 H15H 109.5 . . ?
C152 C155 H15I 109.5 . . ?
H15G C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
C157 C156 N4 122.8(8) . . ?
C157 C156 C161 120.8(8) . . ?
N4 C156 C161 116.4(8) . . ?
C158 C157 C156 118.4(8) . . ?
C158 C157 H157 120.8 . . ?
C156 C157 H157 120.8 . . ?
C157 C158 C159 123.2(9) . . ?
C157 C158 H158 118.4 . . ?
C159 C158 H158 118.4 . . ?
C160 C159 C158 117.5(8) . . ?
C160 C159 C11 117.9(8) . . ?
C158 C159 C11 124.6(8) . . ?
C159 C160 C161 122.7(8) . . ?
C159 C160 H160 118.7 . . ?
C161 C160 H160 118.7 . . ?
C160 C161 C156 117.2(8) . . ?
C160 C161 H161 121.4 . . ?
C156 C161 H161 121.4 . . ?
C41 N1 C29 122.9(6) . . ?
C41 N1 C32 122.3(7) . . ?
C29 N1 C32 114.6(6) . . ?
C76 N2 C79 124.1(7) . . ?
C76 N2 C88 120.5(7) . . ?
C79 N2 C88 115.4(8) . . ?
C109 N3 C97 121.1(6) . . ?
C109 N3 C100 120.8(6) . . ?
C97 N3 C100 117.9(6) . . ?
C144 N4 C156 122.3(6) . . ?
C144 N4 C147 122.0(6) . . ?
C156 N4 C147 115.7(7) . . ?
F5 P1 F1 94.6(5) . . ?
F5 P1 F3 83.8(5) . . ?
F1 P1 F3 87.2(5) . . ?
F5 P1 F2 178.8(5) . . ?
F1 P1 F2 84.2(5) . . ?
F3 P1 F2 95.7(6) . . ?
F5 P1 F6 87.3(5) . . ?
F1 P1 F6 91.4(5) . . ?
F3 P1 F6 170.9(6) . . ?
F2 P1 F6 93.1(6) . . ?
F5 P1 F4 86.1(4) . . ?
F1 P1 F4 178.5(6) . . ?
F3 P1 F4 91.6(5) . . ?
F2 P1 F4 95.0(5) . . ?
F6 P1 F4 90.0(5) . . ?
F10 P2 F12 92.1(4) . . ?
F10 P2 F7 175.6(4) . . ?
F12 P2 F7 91.6(4) . . ?
F10 P2 F8 92.8(4) . . ?
F12 P2 F8 90.1(4) . . ?
F7 P2 F8 89.7(3) . . ?
F10 P2 F11 88.1(4) . . ?
F12 P2 F11 90.0(4) . . ?
F7 P2 F11 89.4(3) . . ?
F8 P2 F11 179.1(4) . . ?
F10 P2 F9 89.0(4) . . ?
F12 P2 F9 177.5(4) . . ?
F7 P2 F9 87.2(3) . . ?
F8 P2 F9 92.0(4) . . ?
F11 P2 F9 87.8(4) . . ?
F16 P3 F14 93.5(4) . . ?
F16 P3 F17 89.0(3) . . ?
F14 P3 F17 177.5(4) . . ?
F16 P3 F15 87.9(4) . . ?
F14 P3 F15 91.9(3) . . ?
F17 P3 F15 88.2(3) . . ?
F16 P3 F18 93.0(3) . . ?
F14 P3 F18 89.6(3) . . ?
F17 P3 F18 90.3(3) . . ?
F15 P3 F18 178.2(3) . . ?
F16 P3 F13 177.0(4) . . ?
F14 P3 F13 89.5(4) . . ?
F17 P3 F13 88.0(4) . . ?
F15 P3 F13 92.0(4) . . ?
F18 P3 F13 87.0(4) . . ?
F21 P4 F21 180.0(2) 2_666 . ?
F21 P4 F19 94.3(5) 2_666 2_666 ?
F21 P4 F19 85.7(5) . 2_666 ?
F21 P4 F19 85.7(5) 2_666 . ?
F21 P4 F19 94.3(5) . . ?
F19 P4 F19 180.0 2_666 . ?
F21 P4 F20 90.3(3) 2_666 2_666 ?
F21 P4 F20 89.7(3) . 2_666 ?
F19 P4 F20 93.6(4) 2_666 2_666 ?
F19 P4 F20 86.4(4) . 2_666 ?
F21 P4 F20 89.7(3) 2_666 . ?
F21 P4 F20 90.3(3) . . ?
F19 P4 F20 86.4(4) 2_666 . ?
F19 P4 F20 93.6(4) . . ?
F20 P4 F20 180.0 2_666 . ?
F24 P5 F24 180.00(6) . 2_757 ?
F24 P5 F23 93.2(4) . . ?
F24 P5 F23 86.8(4) 2_757 . ?
F24 P5 F23 86.8(4) . 2_757 ?
F24 P5 F23 93.2(4) 2_757 2_757 ?
F23 P5 F23 180.0 . 2_757 ?
F24 P5 F22 89.3(3) . . ?
F24 P5 F22 90.7(3) 2_757 . ?
F23 P5 F22 90.5(3) . . ?
F23 P5 F22 89.5(3) 2_757 . ?
F24 P5 F22 90.7(3) . 2_757 ?
F24 P5 F22 89.3(3) 2_757 2_757 ?
F23 P5 F22 89.5(3) . 2_757 ?
F23 P5 F22 90.5(3) 2_757 2_757 ?
F22 P5 F22 180.0 . 2_757 ?
Cl1 C162 Cl3 112.3(5) . . ?
Cl1 C162 Cl2 110.1(5) . . ?
Cl3 C162 Cl2 106.4(6) . . ?
Cl1 C162 H162 109.3 . . ?
Cl3 C162 H162 109.3 . . ?
Cl2 C162 H162 109.3 . . ?
Cl5 C163 Cl6 112.9(6) . . ?
Cl5 C163 Cl4 110.2(6) . . ?
Cl6 C163 Cl4 109.5(6) . . ?
Cl5 C163 H163 108.0 . . ?
Cl6 C163 H163 108.0 . . ?
Cl4 C163 H163 108.0 . . ?
Cl7 C164 Cl9 110.0(8) . . ?
Cl7 C164 Cl8 108.6(8) . . ?
Cl9 C164 Cl8 112.1(8) . . ?
Cl7 C164 H164 108.7 . . ?
Cl9 C164 H164 108.7 . . ?
Cl8 C164 H164 108.7 . . ?
Cl11 C165 Cl10 109.4(6) . . ?
Cl11 C165 Cl12 105.6(6) . . ?
Cl10 C165 Cl12 109.0(6) . . ?
Cl11 C165 H165 110.9 . . ?
Cl10 C165 H165 110.9 . . ?
Cl12 C165 H165 110.9 . . ?

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
C13 C1 C2 C3 -175.7(7) . . . . ?
C25 C1 C2 C3 61.7(10) . . . . ?
C14 C1 C2 C3 -50.5(10) . . . . ?
C13 C1 C2 C7 4.1(8) . . . . ?
C25 C1 C2 C7 -118.5(7) . . . . ?
C14 C1 C2 C7 129.3(7) . . . . ?
C7 C2 C3 C4 2.7(12) . . . . ?
C1 C2 C3 C4 -177.5(7) . . . . ?
C2 C3 C4 C5 -1.0(11) . . . . ?
C2 C3 C4 C26 -176.2(7) . . . . ?
C3 C4 C5 C6 0.2(13) . . . . ?
C26 C4 C5 C6 175.3(8) . . . . ?
C4 C5 C6 C7 -0.9(13) . . . . ?
C3 C2 C7 C6 -3.4(12) . . . . ?
C1 C2 C7 C6 176.8(7) . . . . ?
C3 C2 C7 C8 177.3(7) . . . . ?
C1 C2 C7 C8 -2.5(9) . . . . ?
C5 C6 C7 C2 2.3(12) . . . . ?
C5 C6 C7 C8 -178.5(9) . . . . ?
C2 C7 C8 C9 177.4(10) . . . . ?
C6 C7 C8 C9 -1.8(18) . . . . ?
C2 C7 C8 C13 -0.3(10) . . . . ?
C6 C7 C8 C13 -179.5(9) . . . . ?
C7 C8 C9 C10 -174.8(10) . . . . ?
C13 C8 C9 C10 2.8(13) . . . . ?
C8 C9 C10 C11 -3.2(14) . . . . ?
C9 C10 C11 C12 1.5(13) . . . . ?
C9 C10 C11 C159 173.9(8) . . . . ?
C10 C11 C12 C13 0.2(12) . . . . ?
C159 C11 C12 C13 -172.5(7) . . . . ?
C11 C12 C13 C8 -0.6(11) . . . . ?
C11 C12 C13 C1 172.4(7) . . . . ?
C9 C8 C13 C12 -0.8(12) . . . . ?
C7 C8 C13 C12 177.3(7) . . . . ?
C9 C8 C13 C1 -175.1(7) . . . . ?
C7 C8 C13 C1 3.0(9) . . . . ?
C25 C1 C13 C12 -57.1(10) . . . . ?
C14 C1 C13 C12 58.6(10) . . . . ?
C2 C1 C13 C12 -177.9(8) . . . . ?
C25 C1 C13 C8 116.5(7) . . . . ?
C14 C1 C13 C8 -127.7(7) . . . . ?
C2 C1 C13 C8 -4.2(8) . . . . ?
C13 C1 C14 C19 -129.4(7) . . . . ?
C25 C1 C14 C19 -6.0(8) . . . . ?
C2 C1 C14 C19 112.8(7) . . . . ?
C13 C1 C14 C15 60.3(10) . . . . ?
C25 C1 C14 C15 -176.3(8) . . . . ?
C2 C1 C14 C15 -57.4(10) . . . . ?
C19 C14 C15 C16 2.3(12) . . . . ?
C1 C14 C15 C16 171.5(7) . . . . ?
C14 C15 C16 C17 1.1(13) . . . . ?
C14 C15 C16 C91 -173.7(8) . . . . ?
C15 C16 C17 C18 -0.5(16) . . . . ?
C91 C16 C17 C18 174.2(9) . . . . ?
C16 C17 C18 C19 -3.4(17) . . . . ?
C15 C14 C19 C18 -6.2(14) . . . . ?
C1 C14 C19 C18 -177.0(8) . . . . ?
C15 C14 C19 C20 176.4(8) . . . . ?
C1 C14 C19 C20 5.6(10) . . . . ?
C17 C18 C19 C14 6.6(15) . . . . ?
C17 C18 C19 C20 -176.6(10) . . . . ?
C14 C19 C20 C25 -2.6(10) . . . . ?
C18 C19 C20 C25 -179.6(10) . . . . ?
C14 C19 C20 C21 179.6(9) . . . . ?
C18 C19 C20 C21 2.6(18) . . . . ?
C25 C20 C21 C22 1.7(13) . . . . ?
C19 C20 C21 C22 179.2(9) . . . . ?
C20 C21 C22 C23 -1.6(14) . . . . ?
C21 C22 C23 C24 0.6(12) . . . . ?
C21 C22 C23 C94 175.0(8) . . . . ?
C22 C23 C24 C25 0.5(11) . . . . ?
C94 C23 C24 C25 -174.0(7) . . . . ?
C21 C20 C25 C24 -0.6(12) . . . . ?
C19 C20 C25 C24 -178.8(7) . . . . ?
C21 C20 C25 C1 176.7(7) . . . . ?
C19 C20 C25 C1 -1.5(9) . . . . ?
C23 C24 C25 C20 -0.4(11) . . . . ?
C23 C24 C25 C1 -177.3(7) . . . . ?
C13 C1 C25 C20 128.8(7) . . . . ?
C14 C1 C25 C20 4.4(8) . . . . ?
C2 C1 C25 C20 -115.6(7) . . . . ?
C13 C1 C25 C24 -54.1(10) . . . . ?
C14 C1 C25 C24 -178.4(7) . . . . ?
C2 C1 C25 C24 61.6(9) . . . . ?
C5 C4 C26 C27 -139.4(8) . . . . ?
C3 C4 C26 C27 35.7(11) . . . . ?
C5 C4 C26 C31 42.3(11) . . . . ?
C3 C4 C26 C31 -142.6(8) . . . . ?
C31 C26 C27 C28 -5.7(12) . . . . ?
C4 C26 C27 C28 175.9(7) . . . . ?
C26 C27 C28 C29 0.7(11) . . . . ?
C27 C28 C29 C30 4.3(12) . . . . ?
C27 C28 C29 N1 -175.2(7) . . . . ?
C28 C29 C30 C31 -4.1(12) . . . . ?
N1 C29 C30 C31 175.3(7) . . . . ?
C27 C26 C31 C30 5.9(11) . . . . ?
C4 C26 C31 C30 -175.9(7) . . . . ?
C29 C30 C31 C26 -0.9(11) . . . . ?
C37 C32 C33 C34 0.8(15) . . . . ?
N1 C32 C33 C34 175.2(8) . . . . ?
C37 C32 C33 C38 -175.8(11) . . . . ?
N1 C32 C33 C38 -1.3(15) . . . . ?
C32 C33 C34 C35 1.7(16) . . . . ?
C38 C33 C34 C35 178.2(12) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C33 C34 C35 C39 -179.4(10) . . . . ?
C34 C35 C36 C37 -2(2) . . . . ?
C39 C35 C36 C37 176.1(12) . . . . ?
C33 C32 C37 C36 -3.5(15) . . . . ?
N1 C32 C37 C36 -178.0(9) . . . . ?
C33 C32 C37 C40 174.9(11) . . . . ?
N1 C32 C37 C40 0.4(15) . . . . ?
C35 C36 C37 C32 3.8(18) . . . . ?
C35 C36 C37 C40 -174.5(14) . . . . ?
N1 C41 C42 C43 176.6(8) . . . . ?
C46 C41 C42 C43 -4.1(12) . . . . ?
C41 C42 C43 C44 -4.6(14) . . . . ?
C42 C43 C44 C47 -176.6(9) . . . . ?
C42 C43 C44 C45 10.4(13) . . . . ?
C47 C44 C45 C46 179.3(8) . . . . ?
C43 C44 C45 C46 -7.5(12) . . . . ?
C44 C45 C46 C41 -0.9(13) . . . . ?
N1 C41 C46 C45 -173.9(8) . . . . ?
C42 C41 C46 C45 6.9(12) . . . . ?
C43 C44 C47 C57 165.5(8) . . . . ?
C45 C44 C47 C57 -21.9(12) . . . . ?
C43 C44 C47 C48 -16.5(13) . . . . ?
C45 C44 C47 C48 156.2(9) . . . . ?
C44 C47 C48 C53 -66.9(15) . . . . ?
C57 C47 C48 C53 111.2(12) . . . . ?
C44 C47 C48 C49 109.7(10) . . . . ?
C57 C47 C48 C49 -72.2(12) . . . . ?
C53 C48 C49 C50 -2.8(18) . . . . ?
C47 C48 C49 C50 -179.4(10) . . . . ?
C53 C48 C49 C54 176.5(12) . . . . ?
C47 C48 C49 C54 0.0(15) . . . . ?
C48 C49 C50 C51 -6.8(19) . . . . ?
C54 C49 C50 C51 173.9(13) . . . . ?
C49 C50 C51 C52 16(3) . . . . ?
C49 C50 C51 C55 -173.5(16) . . . . ?
C50 C51 C52 C53 -15(3) . . . . ?
C55 C51 C52 C53 174.3(18) . . . . ?
C49 C48 C53 C52 4(2) . . . . ?
C47 C48 C53 C52 -179.6(14) . . . . ?
C49 C48 C53 C56 177.0(14) . . . . ?
C47 C48 C53 C56 -7(2) . . . . ?
C51 C52 C53 C48 6(3) . . . . ?
C51 C52 C53 C56 -167(2) . . . . ?
C44 C47 C57 C62 -39.4(11) . . . . ?
C48 C47 C57 C62 142.5(9) . . . . ?
C44 C47 C57 C58 140.8(8) . . . . ?
C48 C47 C57 C58 -37.4(11) . . . . ?
C62 C57 C58 C59 5.5(12) . . . . ?
C47 C57 C58 C59 -174.6(8) . . . . ?
C57 C58 C59 C60 1.6(13) . . . . ?
C58 C59 C60 C61 -9.5(13) . . . . ?
C58 C59 C60 C63 176.9(8) . . . . ?
C59 C60 C61 C62 9.8(12) . . . . ?
C63 C60 C61 C62 -176.5(7) . . . . ?
C60 C61 C62 C57 -2.6(12) . . . . ?
C58 C57 C62 C61 -5.0(12) . . . . ?
C47 C57 C62 C61 175.2(7) . . . . ?
C59 C60 C63 C73 -147.4(8) . . . . ?
C61 C60 C63 C73 39.0(12) . . . . ?
C59 C60 C63 C64 27.3(11) . . . . ?
C61 C60 C63 C64 -146.3(8) . . . . ?
C73 C63 C64 C65 -113.7(13) . . . . ?
C60 C63 C64 C65 71.8(13) . . . . ?
C73 C63 C64 C69 69.2(13) . . . . ?
C60 C63 C64 C69 -105.2(10) . . . . ?
C69 C64 C65 C66 4.9(19) . . . . ?
C63 C64 C65 C66 -172.3(13) . . . . ?
C69 C64 C65 C70 178.3(12) . . . . ?
C63 C64 C65 C70 1(2) . . . . ?
C64 C65 C66 C67 -10(2) . . . . ?
C70 C65 C66 C67 176.9(15) . . . . ?
C65 C66 C67 C68 9(2) . . . . ?
C65 C66 C67 C71 -178.4(13) . . . . ?
C66 C67 C68 C69 -3.5(18) . . . . ?
C71 C67 C68 C69 -176.2(10) . . . . ?
C67 C68 C69 C64 -1.1(15) . . . . ?
C67 C68 C69 C72 -178.3(10) . . . . ?
C65 C64 C69 C68 0.4(15) . . . . ?
C63 C64 C69 C68 177.6(9) . . . . ?
C65 C64 C69 C72 177.6(10) . . . . ?
C63 C64 C69 C72 -5.2(14) . . . . ?
C64 C63 C73 C78 18.4(14) . . . . ?
C60 C63 C73 C78 -167.5(7) . . . . ?
C64 C63 C73 C74 -162.7(8) . . . . ?
C60 C63 C73 C74 11.3(13) . . . . ?
C63 C73 C74 C75 -170.8(9) . . . . ?
C78 C73 C74 C75 8.1(13) . . . . ?
C73 C74 C75 C76 0.1(15) . . . . ?
C74 C75 C76 N2 173.4(10) . . . . ?
C74 C75 C76 C77 -9.6(15) . . . . ?
N2 C76 C77 C78 -172.9(9) . . . . ?
C75 C76 C77 C78 10.1(14) . . . . ?
C76 C77 C78 C73 -1.5(14) . . . . ?
C63 C73 C78 C77 171.6(9) . . . . ?
C74 C73 C78 C77 -7.4(13) . . . . ?
C84 C79 C80 C81 -1.7(16) . . . . ?
N2 C79 C80 C81 -179.2(9) . . . . ?
C84 C79 C80 C85 178.6(11) . . . . ?
N2 C79 C80 C85 1.0(16) . . . . ?
C79 C80 C81 C82 0.4(17) . . . . ?
C85 C80 C81 C82 -179.8(12) . . . . ?
C80 C81 C82 C83 3.7(18) . . . . ?
C80 C81 C82 C86 173.1(11) . . . . ?
C81 C82 C83 C84 -6.7(17) . . . . ?
C86 C82 C83 C84 -176.4(10) . . . . ?
C80 C79 C84 C83 -1.4(15) . . . . ?
N2 C79 C84 C83 176.2(8) . . . . ?
C80 C79 C84 C87 178.8(10) . . . . ?
N2 C79 C84 C87 -3.6(14) . . . . ?
C82 C83 C84 C79 5.5(15) . . . . ?
C82 C83 C84 C87 -174.7(10) . . . . ?
C93 C88 C89 C90 -3.2(13) . . . . ?
N2 C88 C89 C90 -178.7(8) . . . . ?
C88 C89 C90 C91 0.5(14) . . . . ?
C89 C90 C91 C92 2.6(13) . . . . ?
C89 C90 C91 C16 -175.6(8) . . . . ?
C17 C16 C91 C90 -40.9(13) . . . . ?
C15 C16 C91 C90 133.9(9) . . . . ?
C17 C16 C91 C92 140.9(10) . . . . ?
C15 C16 C91 C92 -44.3(12) . . . . ?
C90 C91 C92 C93 -3.0(13) . . . . ?
C16 C91 C92 C93 175.2(8) . . . . ?
C89 C88 C93 C92 3.0(14) . . . . ?
N2 C88 C93 C92 178.1(8) . . . . ?
C91 C92 C93 C88 0.2(14) . . . . ?
C24 C23 C94 C95 -145.8(7) . . . . ?
C22 C23 C94 C95 39.9(11) . . . . ?
C24 C23 C94 C99 32.9(10) . . . . ?
C22 C23 C94 C99 -141.4(8) . . . . ?
C99 C94 C95 C96 6.3(10) . . . . ?
C23 C94 C95 C96 -174.9(7) . . . . ?
C94 C95 C96 C97 -0.2(11) . . . . ?
C95 C96 C97 C98 -6.0(11) . . . . ?
C95 C96 C97 N3 176.2(7) . . . . ?
C96 C97 C98 C99 5.9(11) . . . . ?
N3 C97 C98 C99 -176.3(7) . . . . ?
C97 C98 C99 C94 0.3(11) . . . . ?
C95 C94 C99 C98 -6.3(11) . . . . ?
C23 C94 C99 C98 174.9(7) . . . . ?
C105 C100 C101 C102 0.2(13) . . . . ?
N3 C100 C101 C102 178.7(7) . . . . ?
C105 C100 C101 C106 178.4(8) . . . . ?
N3 C100 C101 C106 -3.2(13) . . . . ?
C100 C101 C102 C103 -2.5(12) . . . . ?
C106 C101 C102 C103 179.2(9) . . . . ?
C101 C102 C103 C104 3.0(13) . . . . ?
C101 C102 C103 C107 -176.4(8) . . . . ?
C102 C103 C104 C105 -1.4(14) . . . . ?
C107 C103 C104 C105 178.0(9) . . . . ?
C103 C104 C105 C100 -0.8(13) . . . . ?
C103 C104 C105 C108 -179.7(8) . . . . ?
C101 C100 C105 C104 1.4(12) . . . . ?
N3 C100 C105 C104 -177.0(7) . . . . ?
C101 C100 C105 C108 -179.8(8) . . . . ?
N3 C100 C105 C108 1.8(12) . . . . ?
N3 C109 C110 C111 175.1(7) . . . . ?
C114 C109 C110 C111 -8.2(11) . . . . ?
C109 C110 C111 C112 -1.0(12) . . . . ?
C110 C111 C112 C115 -174.6(8) . . . . ?
C110 C111 C112 C113 7.2(12) . . . . ?
C115 C112 C113 C114 178.0(8) . . . . ?
C111 C112 C113 C114 -3.8(12) . . . . ?
C112 C113 C114 C109 -5.6(12) . . . . ?
N3 C109 C114 C113 -171.7(8) . . . . ?
C110 C109 C114 C113 11.7(12) . . . . ?
C113 C112 C115 C125 -16.3(12) . . . . ?
C111 C112 C115 C125 165.6(7) . . . . ?
C113 C112 C115 C116 160.7(8) . . . . ?
C111 C112 C115 C116 -17.4(12) . . . . ?
C112 C115 C116 C117 -72.2(12) . . . . ?
C125 C115 C116 C117 105.0(10) . . . . ?
C112 C115 C116 C121 107.3(10) . . . . ?
C125 C115 C116 C121 -75.6(11) . . . . ?
C121 C116 C117 C122 -173.6(12) . . . . ?
C115 C116 C117 C122 5.8(18) . . . . ?
C121 C116 C117 C118 4.0(17) . . . . ?
C115 C116 C117 C118 -176.6(10) . . . . ?
C122 C117 C118 C119 -178.5(16) . . . . ?
C116 C117 C118 C119 4(2) . . . . ?
C117 C118 C119 C120 -9(3) . . . . ?
C117 C118 C119 C123 -177.0(14) . . . . ?
C118 C119 C120 C121 7(2) . . . . ?
C123 C119 C120 C121 176.8(12) . . . . ?
C119 C120 C121 C116 -0.3(18) . . . . ?
C119 C120 C121 C124 171.3(12) . . . . ?
C117 C116 C121 C120 -5.6(16) . . . . ?
C115 C116 C121 C120 175.0(10) . . . . ?
C117 C116 C121 C124 -177.5(10) . . . . ?
C115 C116 C121 C124 3.1(14) . . . . ?
C112 C115 C125 C130 138.0(8) . . . . ?
C116 C115 C125 C130 -39.2(11) . . . . ?
C112 C115 C125 C126 -43.0(11) . . . . ?
C116 C115 C125 C126 139.8(8) . . . . ?
C130 C125 C126 C127 -5.2(11) . . . . ?
C115 C125 C126 C127 175.8(7) . . . . ?
C125 C126 C127 C128 -0.3(11) . . . . ?
C126 C127 C128 C129 4.4(11) . . . . ?
C126 C127 C128 C131 -172.8(7) . . . . ?
C127 C128 C129 C130 -2.8(12) . . . . ?
C131 C128 C129 C130 174.4(7) . . . . ?
C128 C129 C130 C125 -3.0(13) . . . . ?
C126 C125 C130 C129 6.9(12) . . . . ?
C115 C125 C130 C129 -174.1(8) . . . . ?
C127 C128 C131 C141 35.7(11) . . . . ?
C129 C128 C131 C141 -141.3(8) . . . . ?
C127 C128 C131 C132 -148.7(7) . . . . ?
C129 C128 C131 C132 34.2(10) . . . . ?
C141 C131 C132 C137 -109.4(10) . . . . ?
C128 C131 C132 C137 75.0(10) . . . . ?
C141 C131 C132 C133 69.3(11) . . . . ?
C128 C131 C132 C133 -106.4(9) . . . . ?
C137 C132 C133 C134 -3.7(14) . . . . ?
C131 C132 C133 C134 177.7(8) . . . . ?
C137 C132 C133 C138 177.9(9) . . . . ?
C131 C132 C133 C138 -0.7(12) . . . . ?
C132 C133 C134 C135 2.7(15) . . . . ?
C138 C133 C134 C135 -178.9(10) . . . . ?
C133 C134 C135 C136 -0.3(17) . . . . ?
C133 C134 C135 C139 -175.5(10) . . . . ?
C134 C135 C136 C137 -1.2(19) . . . . ?
C139 C135 C136 C137 174.1(11) . . . . ?
C133 C132 C137 C136 2.2(15) . . . . ?
C131 C132 C137 C136 -179.2(9) . . . . ?
C133 C132 C137 C140 -177.4(10) . . . . ?
C131 C132 C137 C140 1.2(16) . . . . ?
C135 C136 C137 C132 0.2(17) . . . . ?
C135 C136 C137 C140 179.8(12) . . . . ?
C128 C131 C141 C146 -165.7(7) . . . . ?
C132 C131 C141 C146 18.9(11) . . . . ?
C128 C131 C141 C142 12.8(12) . . . . ?
C132 C131 C141 C142 -162.5(7) . . . . ?
C131 C141 C142 C143 -169.8(8) . . . . ?
C146 C141 C142 C143 8.8(11) . . . . ?
C141 C142 C143 C144 -3.4(13) . . . . ?
C142 C143 C144 N4 175.2(8) . . . . ?
C142 C143 C144 C145 -4.4(13) . . . . ?
N4 C144 C145 C146 -173.2(8) . . . . ?
C143 C144 C145 C146 6.5(13) . . . . ?
C144 C145 C146 C141 -0.7(13) . . . . ?
C131 C141 C146 C145 171.9(8) . . . . ?
C142 C141 C146 C145 -6.8(12) . . . . ?
C152 C147 C148 C149 -2.8(14) . . . . ?
N4 C147 C148 C149 177.5(8) . . . . ?
C152 C147 C148 C153 -179.3(10) . . . . ?
N4 C147 C148 C153 1.0(15) . . . . ?
C147 C148 C149 C150 1.4(16) . . . . ?
C153 C148 C149 C150 178.2(11) . . . . ?
C148 C149 C150 C151 0.3(18) . . . . ?
C148 C149 C150 C154 175.3(10) . . . . ?
C149 C150 C151 C152 -0.8(18) . . . . ?
C154 C150 C151 C152 -175.8(10) . . . . ?
C148 C147 C152 C151 2.3(15) . . . . ?
N4 C147 C152 C151 -178.0(8) . . . . ?
C148 C147 C152 C155 -177.6(10) . . . . ?
N4 C147 C152 C155 2.1(13) . . . . ?
C150 C151 C152 C147 -0.4(15) . . . . ?
C150 C151 C152 C155 179.5(10) . . . . ?
N4 C156 C157 C158 -179.5(8) . . . . ?
C161 C156 C157 C158 1.5(13) . . . . ?
C156 C157 C158 C159 1.0(14) . . . . ?
C157 C158 C159 C160 -2.3(14) . . . . ?
C157 C158 C159 C11 175.9(8) . . . . ?
C10 C11 C159 C160 -40.5(12) . . . . ?
C12 C11 C159 C160 132.2(8) . . . . ?
C10 C11 C159 C158 141.4(9) . . . . ?
C12 C11 C159 C158 -45.9(12) . . . . ?
C158 C159 C160 C161 1.1(14) . . . . ?
C11 C159 C160 C161 -177.1(8) . . . . ?
C159 C160 C161 C156 1.2(14) . . . . ?
C157 C156 C161 C160 -2.5(13) . . . . ?
N4 C156 C161 C160 178.4(8) . . . . ?
C46 C41 N1 C29 8.7(12) . . . . ?
C42 C41 N1 C29 -172.1(7) . . . . ?
C46 C41 N1 C32 -165.1(8) . . . . ?
C42 C41 N1 C32 14.1(12) . . . . ?
C28 C29 N1 C41 46.4(11) . . . . ?
C30 C29 N1 C41 -133.0(8) . . . . ?
C28 C29 N1 C32 -139.3(8) . . . . ?
C30 C29 N1 C32 41.3(10) . . . . ?
C33 C32 N1 C41 74.2(11) . . . . ?
C37 C32 N1 C41 -110.8(10) . . . . ?
C33 C32 N1 C29 -100.2(9) . . . . ?
C37 C32 N1 C29 74.9(10) . . . . ?
C77 C76 N2 C79 -14.7(15) . . . . ?
C75 C76 N2 C79 162.2(9) . . . . ?
C77 C76 N2 C88 165.4(9) . . . . ?
C75 C76 N2 C88 -17.7(14) . . . . ?
C84 C79 N2 C76 -65.1(13) . . . . ?
C80 C79 N2 C76 112.5(11) . . . . ?
C84 C79 N2 C88 114.8(10) . . . . ?
C80 C79 N2 C88 -67.6(12) . . . . ?
C93 C88 N2 C76 132.9(10) . . . . ?
C89 C88 N2 C76 -51.8(12) . . . . ?
C93 C88 N2 C79 -47.0(12) . . . . ?
C89 C88 N2 C79 128.3(9) . . . . ?
C114 C109 N3 C97 8.6(11) . . . . ?
C110 C109 N3 C97 -174.8(7) . . . . ?
C114 C109 N3 C100 -167.3(7) . . . . ?
C110 C109 N3 C100 9.3(11) . . . . ?
C96 C97 N3 C109 -132.4(8) . . . . ?
C98 C97 N3 C109 49.8(10) . . . . ?
C96 C97 N3 C100 43.6(10) . . . . ?
C98 C97 N3 C100 -134.2(8) . . . . ?
C101 C100 N3 C109 -107.1(9) . . . . ?
C105 C100 N3 C109 71.4(10) . . . . ?
C101 C100 N3 C97 76.9(9) . . . . ?
C105 C100 N3 C97 -104.6(8) . . . . ?
C143 C144 N4 C156 -19.9(13) . . . . ?
C145 C144 N4 C156 159.7(8) . . . . ?
C143 C144 N4 C147 159.1(8) . . . . ?
C145 C144 N4 C147 -21.2(13) . . . . ?
C157 C156 N4 C144 134.1(9) . . . . ?
C161 C156 N4 C144 -46.8(12) . . . . ?
C157 C156 N4 C147 -45.0(12) . . . . ?
C161 C156 N4 C147 134.1(8) . . . . ?
C148 C147 N4 C144 115.0(10) . . . . ?
C152 C147 N4 C144 -64.7(12) . . . . ?
C148 C147 N4 C156 -65.9(11) . . . . ?
C152 C147 N4 C156 114.4(9) . . . . ?

_refine_diff_density_max         1.568
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.120



####################################################################### 
# 
# 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_p-62c_sq
_database_code_depnum_ccdc_archive 'CCDC 2177038'
loop_
_audit_author_name
_audit_author_address
'Shaoqiang Dong'
;Tianjin University
China
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C204 H162 N6, 6(F6 Sb)'
_chemical_formula_sum            'C204 H162 F36 N6 Sb6'
_chemical_formula_weight         4111.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   24.0699(7)
_cell_length_b                   24.0699(7)
_cell_length_c                   29.1508(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14626.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.6059
_cell_measurement_theta_max      64.5421

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.934
_exptl_crystal_F_000             4116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.819
_shelx_estimated_absorpt_T_min   0.446
_shelx_estimated_absorpt_T_max   0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132316
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_av_R_equivalents  0.2354
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.119
_diffrn_reflns_theta_max         66.940
_diffrn_reflns_theta_full        66.940
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8847
_reflns_number_gt                4452
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT-plus (Bruker, 2007)'
_computing_data_reduction        'SAINT-plus (Bruker, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8847
_refine_ls_number_parameters     364
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.1543
_refine_ls_wR_factor_ref         0.3977
_refine_ls_wR_factor_gt          0.3581
_refine_ls_goodness_of_fit_ref   2.191
_refine_ls_restrained_S_all      2.195
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
Sb1 Sb -0.03420(19) 0.7122(2) 0.7500 0.1621(14) Uani 0.8 2 d DS TU P . .
F1 F 0.0014(8) 0.7766(8) 0.7078(6) 0.227(7) Uani 0.8 1 d D . P . .
F2 F -0.0627(8) 0.6555(8) 0.7031(6) 0.227(7) Uani 0.8 1 d D . P . .
F3 F -0.1059(8) 0.7158(12) 0.7500 0.227(7) Uani 0.8 2 d DS TU P . .
F4 F 0.0394(8) 0.7095(12) 0.7500 0.227(7) Uani 0.8 2 d DS TU P . .
Sb2 Sb 0.21418(19) 0.94780(17) 0.3949(2) 0.179(3) Uani 0.35 1 d D . P . .
F5 F 0.1807(11) 0.9830(12) 0.3576(8) 0.231(12) Uani 0.35 1 d D . P . .
F6 F 0.1576(9) 0.9377(11) 0.4386(7) 0.231(12) Uani 0.35 1 d D . P . .
F7 F 0.2487(11) 0.9141(12) 0.4329(8) 0.231(12) Uani 0.35 1 d D . P . .
F8 F 0.2716(9) 0.9585(11) 0.3515(7) 0.231(12) Uani 0.35 1 d D . P . .
F9 F 0.2698(9) 1.0269(8) 0.4173(9) 0.231(12) Uani 0.35 1 d D . P . .
F10 F 0.1596(9) 0.8697(7) 0.3725(8) 0.231(12) Uani 0.35 1 d D . P . .
Sb3 Sb 0.2276(3) 0.7830(4) 0.7500 0.188(2) Uani 0.5 2 d DS T P . .
F11 F 0.2633(10) 0.7564(11) 0.7066(8) 0.187(7) Uani 0.5 1 d D . P . .
F12 F 0.1944(11) 0.8102(11) 0.7052(7) 0.187(7) Uani 0.5 1 d D . P . .
F13 F 0.3000(10) 0.8621(9) 0.7500 0.187(7) Uani 0.5 2 d DS T P . .
F14 F 0.1558(10) 0.7053(9) 0.7500 0.187(7) Uani 0.5 2 d DS T P . .
N1 N 0.0803(6) 0.7569(7) 0.5457(5) 0.103(4) Uani 1 1 d . . . . .
C1 C -0.0457(7) 0.9346(7) 0.5654(6) 0.101(4) Uani 1 1 d . . . . .
H1 H -0.0771 0.8905 0.5626 0.122 Uiso 1 1 calc R U . . .
C2 C 0.0176(7) 0.9529(6) 0.5675(7) 0.106(5) Uani 1 1 d . . . . .
C3 C 0.0417(7) 0.9060(7) 0.5662(6) 0.098(4) Uani 1 1 d . . . . .
C4 C 0.0056(9) 0.8487(8) 0.5916(9) 0.128(7) Uani 1 1 d . . . . .
H4 H -0.0267 0.8443 0.6125 0.153 Uiso 1 1 calc R U . . .
C5 C 0.0190(8) 0.7978(7) 0.5850(7) 0.107(5) Uani 1 1 d . . . . .
H5 H -0.0052 0.7583 0.6008 0.129 Uiso 1 1 calc R U . . .
C6 C 0.0668(9) 0.8067(8) 0.5558(7) 0.107(5) Uani 1 1 d . . . . .
C7 C 0.1073(7) 0.8660(7) 0.5342(6) 0.102(4) Uani 1 1 d . . . . .
H7 H 0.1430 0.8725 0.5163 0.123 Uiso 1 1 calc R U . . .
C8 C 0.0928(7) 0.9140(7) 0.5401(6) 0.099(4) Uani 1 1 d . . . . .
H8 H 0.1192 0.9542 0.5257 0.119 Uiso 1 1 calc R U . . .
C9 C 0.0868(9) 0.7354(7) 0.5007(6) 0.105(4) Uani 1 1 d . . . . .
C10 C 0.0953(8) 0.7644(9) 0.4597(7) 0.109(5) Uani 1 1 d . . . . .
H10 H 0.0965 0.8043 0.4570 0.131 Uiso 1 1 calc R U . . .
C11 C 0.1024(11) 0.7340(9) 0.4214(8) 0.131(6) Uani 1 1 d . . . . .
H11 H 0.1100 0.7546 0.3924 0.157 Uiso 1 1 calc R U . . .
C12 C 0.0987(9) 0.6733(10) 0.4241(7) 0.113(5) Uani 1 1 d . . . . .
C13 C 0.0912(8) 0.6451(8) 0.4658(6) 0.104(4) Uani 1 1 d . . . . .
H13 H 0.0906 0.6054 0.4680 0.125 Uiso 1 1 calc R U . . .
C14 C 0.0840(7) 0.6752(7) 0.5077(7) 0.102(4) Uani 1 1 d . U . . .
C15 C 0.0800(9) 0.6629(8) 0.5532(8) 0.116(5) Uani 1 1 d . U . . .
C16 C 0.0816(9) 0.6128(9) 0.5812(8) 0.118(5) Uani 1 1 d . U . . .
H16 H 0.0839 0.5787 0.5666 0.141 Uiso 1 1 calc R U . . .
C17 C 0.0797(8) 0.6150(7) 0.6284(7) 0.103(4) Uani 1 1 d . . . . .
C18 C 0.0777(9) 0.6666(7) 0.6512(7) 0.110(5) Uani 1 1 d . . . . .
H18 H 0.0772 0.6675 0.6838 0.132 Uiso 1 1 calc R U . . .
C19 C 0.0765(9) 0.7162(8) 0.6260(7) 0.113(5) Uani 1 1 d . . . . .
H19 H 0.0748 0.7506 0.6408 0.136 Uiso 1 1 calc R U . . .
C20 C 0.0778(8) 0.7120(7) 0.5777(7) 0.106(5) Uani 1 1 d . . . . .
C21 C 0.1058(13) 0.6408(13) 0.3780(9) 0.157(8) Uani 1 1 d . . . . .
H21A H 0.1472 0.6422 0.3780 0.188 Uiso 1 1 d R U . . .
H21B H 0.1028 0.6631 0.3508 0.188 Uiso 1 1 d R U . . .
H21C H 0.0710 0.5960 0.3775 0.188 Uiso 1 1 d R U . . .
C22 C 0.0855(9) 0.5682(8) 0.6536(6) 0.105(4) Uani 1 1 d . . . . .
C23 C 0.1092(11) 0.5297(9) 0.6271(9) 0.133(3) Uani 1 1 d . . . . .
C24 C 0.0683(11) 0.4606(9) 0.6288(9) 0.133(3) Uani 1 1 d . . . . .
C25 C 0.0919(11) 0.4235(10) 0.6080(8) 0.133(3) Uani 1 1 d . . . . .
H25 H 0.0658 0.3781 0.6067 0.160 Uiso 1 1 calc R U . . .
C26 C 0.1533(10) 0.4534(9) 0.5894(9) 0.133(3) Uani 1 1 d . . . . .
C27 C 0.1920(10) 0.5180(9) 0.5897(8) 0.133(3) Uani 1 1 d . . . . .
H27 H 0.2335 0.5369 0.5763 0.160 Uiso 1 1 calc R U . . .
C28 C 0.1701(10) 0.5584(9) 0.6105(9) 0.133(3) Uani 1 1 d . . . . .
C29 C 0.0053(11) 0.4316(9) 0.6515(12) 0.170(11) Uani 1 1 d . . . . .
H29A H -0.0196 0.4508 0.6401 0.203 Uiso 1 1 d R U . . .
H29B H 0.0116 0.4385 0.6846 0.203 Uiso 1 1 d R U . . .
H29C H -0.0178 0.3855 0.6450 0.203 Uiso 1 1 d R U . . .
C30 C 0.1716(16) 0.4078(11) 0.5649(14) 0.222(17) Uani 1 1 d . . . . .
H30A H 0.1594 0.3698 0.5839 0.266 Uiso 1 1 d R U . . .
H30B H 0.2179 0.4300 0.5592 0.266 Uiso 1 1 d R U . . .
H30C H 0.1485 0.3947 0.5357 0.266 Uiso 1 1 d R U . . .
C31 C 0.2153(10) 0.6290(10) 0.6166(13) 0.201(15) Uani 1 1 d . . . . .
H31A H 0.2580 0.6408 0.6049 0.241 Uiso 1 1 d R U . . .
H31B H 0.2181 0.6381 0.6496 0.241 Uiso 1 1 d R U . . .
H31C H 0.1993 0.6539 0.6006 0.241 Uiso 1 1 d R U . . .
C32 C 0.0769(10) 0.5634(8) 0.7008(8) 0.119(6) Uani 1 1 d . . . . .
C33 C 0.1255(10) 0.5548(9) 0.7274(6) 0.119(5) Uani 1 1 d . . . . .
H33 H 0.1567 0.5492 0.7113 0.142 Uiso 1 1 calc R U . . .
C34 C 0.0342(9) 0.5703(9) 0.7245(7) 0.113(5) Uani 1 1 d . . . . .
H34 H 0.0026 0.5754 0.7087 0.136 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F3 1.770(11) . ?
Sb1 F2 1.808(10) . ?
Sb1 F2 1.808(10) 4_556 ?
Sb1 F4 1.804(11) . ?
Sb1 F1 1.822(11) . ?
Sb1 F1 1.822(11) 4_556 ?
Sb2 F8 1.793(10) . ?
Sb2 F6 1.792(10) . ?
Sb2 F10 1.793(11) . ?
Sb2 F5 1.798(12) . ?
Sb2 F7 1.802(12) . ?
Sb2 F9 1.815(11) . ?
Sb3 F14 1.804(12) . ?
Sb3 F11 1.816(12) 4_556 ?
Sb3 F11 1.816(12) . ?
Sb3 F12 1.816(12) . ?
Sb3 F12 1.816(12) 4_556 ?
Sb3 F13 1.827(12) . ?
N1 C20 1.40(2) . ?
N1 C6 1.421(19) . ?
N1 C9 1.45(2) . ?
C1 C2 1.36(2) . ?
C1 C2 1.435(19) 3_465 ?
C1 H1 0.9500 . ?
C2 C1 1.435(19) 2_675 ?
C2 C3 1.505(15) . ?
C3 C4 1.42(3) . ?
C3 C8 1.37(2) . ?
C4 C5 1.43(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.36(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.41(2) . ?
C7 C8 1.372(19) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.35(2) . ?
C9 C14 1.43(2) . ?
C10 C11 1.39(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.42(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.36(2) . ?
C12 C21 1.61(3) . ?
C13 C14 1.47(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.35(3) . ?
C15 C16 1.47(3) . ?
C15 C20 1.40(2) . ?
C16 C17 1.38(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.43(2) . ?
C17 C22 1.41(2) . ?
C18 C19 1.42(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.41(3) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C32 1.39(3) . ?
C22 C23 1.52(2) . ?
C23 C24 1.45(3) . ?
C23 C28 1.36(3) . ?
C24 C25 1.41(2) . ?
C24 C29 1.47(3) . ?
C25 C26 1.39(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.36(3) . ?
C26 C30 1.55(3) . ?
C27 C28 1.45(2) . ?
C27 H27 0.9500 . ?
C28 C31 1.50(3) . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.32(3) . ?
C32 C33 1.50(3) . ?
C33 C33 1.32(4) 4_556 ?
C33 H33 0.9500 . ?
C34 C34 1.48(4) 4_556 ?
C34 H34 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
F3 Sb1 F2 91.5(6) . . ?
F3 Sb1 F2 91.5(6) . 4_556 ?
F2 Sb1 F2 98.2(14) . 4_556 ?
F3 Sb1 F4 179.4(11) . . ?
F2 Sb1 F4 88.9(5) . . ?
F2 Sb1 F4 88.9(5) 4_556 . ?
F3 Sb1 F1 90.9(6) . . ?
F2 Sb1 F1 88.3(6) . . ?
F2 Sb1 F1 173.0(12) 4_556 . ?
F4 Sb1 F1 88.7(6) . . ?
F3 Sb1 F1 90.9(6) . 4_556 ?
F2 Sb1 F1 173.0(12) . 4_556 ?
F2 Sb1 F1 88.3(6) 4_556 4_556 ?
F4 Sb1 F1 88.7(6) . 4_556 ?
F1 Sb1 F1 85.0(13) . 4_556 ?
F8 Sb2 F6 179.3(9) . . ?
F8 Sb2 F10 90.2(6) . . ?
F6 Sb2 F10 90.4(6) . . ?
F8 Sb2 F5 90.1(7) . . ?
F6 Sb2 F5 90.3(7) . . ?
F10 Sb2 F5 90.5(7) . . ?
F8 Sb2 F7 90.1(7) . . ?
F6 Sb2 F7 89.5(7) . . ?
F10 Sb2 F7 90.7(7) . . ?
F5 Sb2 F7 178.8(8) . . ?
F8 Sb2 F9 89.5(6) . . ?
F6 Sb2 F9 89.9(6) . . ?
F10 Sb2 F9 179.7(9) . . ?
F5 Sb2 F9 89.6(7) . . ?
F7 Sb2 F9 89.3(7) . . ?
F14 Sb3 F11 90.6(6) . 4_556 ?
F14 Sb3 F11 90.6(6) . . ?
F11 Sb3 F11 88.3(17) 4_556 . ?
F14 Sb3 F12 90.4(6) . . ?
F11 Sb3 F12 177.9(14) 4_556 . ?
F11 Sb3 F12 89.9(7) . . ?
F14 Sb3 F12 90.4(6) . 4_556 ?
F11 Sb3 F12 89.9(7) 4_556 4_556 ?
F11 Sb3 F12 177.9(14) . 4_556 ?
F12 Sb3 F12 92.0(17) . 4_556 ?
F14 Sb3 F13 179.6(11) . . ?
F11 Sb3 F13 89.7(6) 4_556 . ?
F11 Sb3 F13 89.7(6) . . ?
F12 Sb3 F13 89.3(6) . . ?
F12 Sb3 F13 89.3(6) 4_556 . ?
C20 N1 C6 124.7(15) . . ?
C20 N1 C9 107.3(13) . . ?
C6 N1 C9 127.0(15) . . ?
C2 C1 C2 119.6(13) . 3_465 ?
C2 C1 H1 120.2 . . ?
C2 C1 H1 120.2 3_465 . ?
C1 C2 C1 120.0(13) . 2_675 ?
C1 C2 C3 123.1(12) . . ?
C1 C2 C3 116.4(12) 2_675 . ?
C4 C3 C8 119.7(13) . . ?
C4 C3 C2 115.8(13) . . ?
C8 C3 C2 124.3(15) . . ?
C3 C4 C5 118.1(18) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 119.1(17) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 122.7(14) . . ?
C5 C6 N1 122.1(15) . . ?
C7 C6 N1 115.2(15) . . ?
C6 C7 C8 117.2(15) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
C7 C8 C3 122.5(15) . . ?
C7 C8 H8 118.7 . . ?
C3 C8 H8 118.7 . . ?
C10 C9 C14 124.6(17) . . ?
C10 C9 N1 129.3(15) . . ?
C14 C9 N1 106.0(15) . . ?
C11 C10 C9 117.8(17) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 122(2) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 119.2(19) . . ?
C11 C12 C21 119.2(19) . . ?
C13 C12 C21 121.6(18) . . ?
C14 C13 C12 120.9(16) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 115.0(16) . . ?
C13 C14 C15 136.0(14) . . ?
C9 C14 C15 108.8(15) . . ?
C16 C15 C20 115.9(19) . . ?
C16 C15 C14 134.0(17) . . ?
C20 C15 C14 110.0(15) . . ?
C15 C16 C17 120.4(17) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 121.0(15) . . ?
C18 C17 C22 120.6(16) . . ?
C16 C17 C22 118.2(14) . . ?
C17 C18 C19 120.9(16) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 116.5(15) . . ?
C20 C19 H19 121.7 . . ?
C18 C19 H19 121.7 . . ?
C19 C20 C15 125.3(15) . . ?
C19 C20 N1 126.9(14) . . ?
C15 C20 N1 107.8(16) . . ?
C12 C21 H21A 109.8 . . ?
C12 C21 H21B 110.7 . . ?
H21A C21 H21B 109.5 . . ?
C12 C21 H21C 107.9 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C22 C17 121.0(14) . . ?
C32 C22 C23 122.6(16) . . ?
C17 C22 C23 116.0(17) . . ?
C24 C23 C28 122.5(15) . . ?
C24 C23 C22 115.7(19) . . ?
C28 C23 C22 120.6(17) . . ?
C23 C24 C25 117(2) . . ?
C23 C24 C29 120.6(15) . . ?
C25 C24 C29 122.5(18) . . ?
C26 C25 C24 119.9(19) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 122.3(16) . . ?
C27 C26 C30 123(2) . . ?
C25 C26 C30 114.7(18) . . ?
C26 C27 C28 120(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 118.0(18) . . ?
C27 C28 C31 120.4(19) . . ?
C23 C28 C31 121.4(17) . . ?
C24 C29 H29A 110.8 . . ?
C24 C29 H29B 109.1 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 108.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 110.2 . . ?
C26 C30 H30B 110.0 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 108.2 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 110.4 . . ?
C28 C31 H31B 107.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 110.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C22 127.2(18) . . ?
C34 C32 C33 117.3(19) . . ?
C22 C32 C33 115.4(17) . . ?
C33 C33 C32 121.0(11) 4_556 . ?
C33 C33 H33 119.5 4_556 . ?
C32 C33 H33 119.5 . . ?
C32 C34 C34 121.7(12) . 4_556 ?
C32 C34 H34 119.1 . . ?
C34 C34 H34 119.1 4_556 . ?

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
C2 C1 C2 C1 -9(4) 3_465 . . 2_675 ?
C2 C1 C2 C3 179.2(12) 3_465 . . . ?
C1 C2 C3 C4 -41(3) . . . . ?
C1 C2 C3 C4 147.0(18) 2_675 . . . ?
C1 C2 C3 C8 135(2) . . . . ?
C1 C2 C3 C8 -37(3) 2_675 . . . ?
C8 C3 C4 C5 -7(3) . . . . ?
C2 C3 C4 C5 168.8(17) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?
C4 C5 C6 C7 5(3) . . . . ?
C4 C5 C6 N1 -176.5(17) . . . . ?
C20 N1 C6 C5 -38(3) . . . . ?
C9 N1 C6 C5 129(2) . . . . ?
C20 N1 C6 C7 140.5(17) . . . . ?
C9 N1 C6 C7 -52(2) . . . . ?
C5 C6 C7 C8 -6(3) . . . . ?
N1 C6 C7 C8 175.0(16) . . . . ?
C6 C7 C8 C3 1(3) . . . . ?
C4 C3 C8 C7 6(3) . . . . ?
C2 C3 C8 C7 -169.6(17) . . . . ?
C20 N1 C9 C10 -175.1(18) . . . . ?
C6 N1 C9 C10 16(3) . . . . ?
C20 N1 C9 C14 3.3(18) . . . . ?
C6 N1 C9 C14 -165.7(15) . . . . ?
C14 C9 C10 C11 0(3) . . . . ?
N1 C9 C10 C11 177.8(18) . . . . ?
C9 C10 C11 C12 2(3) . . . . ?
C10 C11 C12 C13 -3(3) . . . . ?
C10 C11 C12 C21 178.7(19) . . . . ?
C11 C12 C13 C14 3(3) . . . . ?
C21 C12 C13 C14 -179.3(17) . . . . ?
C12 C13 C14 C9 -1(2) . . . . ?
C12 C13 C14 C15 -175(2) . . . . ?
C10 C9 C14 C13 0(3) . . . . ?
N1 C9 C14 C13 -178.7(13) . . . . ?
C10 C9 C14 C15 175.3(17) . . . . ?
N1 C9 C14 C15 -3.2(19) . . . . ?
C13 C14 C15 C16 1(4) . . . . ?
C9 C14 C15 C16 -173.5(19) . . . . ?
C13 C14 C15 C20 176.0(18) . . . . ?
C9 C14 C15 C20 2(2) . . . . ?
C20 C15 C16 C17 1(3) . . . . ?
C14 C15 C16 C17 176(2) . . . . ?
C15 C16 C17 C18 -1(3) . . . . ?
C15 C16 C17 C22 -176.0(16) . . . . ?
C16 C17 C18 C19 1(3) . . . . ?
C22 C17 C18 C19 175.5(17) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
C18 C19 C20 C15 0(3) . . . . ?
C18 C19 C20 N1 -176.4(16) . . . . ?
C16 C15 C20 C19 -1(3) . . . . ?
C14 C15 C20 C19 -176.9(17) . . . . ?
C16 C15 C20 N1 176.6(15) . . . . ?
C14 C15 C20 N1 0(2) . . . . ?
C6 N1 C20 C19 -16(3) . . . . ?
C9 N1 C20 C19 174.9(17) . . . . ?
C6 N1 C20 C15 167.1(15) . . . . ?
C9 N1 C20 C15 -2.2(19) . . . . ?
C18 C17 C22 C32 13(3) . . . . ?
C16 C17 C22 C32 -172.8(18) . . . . ?
C18 C17 C22 C23 -160.3(17) . . . . ?
C16 C17 C22 C23 14(3) . . . . ?
C32 C22 C23 C24 62(3) . . . . ?
C17 C22 C23 C24 -125(2) . . . . ?
C32 C22 C23 C28 -106(3) . . . . ?
C17 C22 C23 C28 67(3) . . . . ?
C28 C23 C24 C25 -7(4) . . . . ?
C22 C23 C24 C25 -174(2) . . . . ?
C28 C23 C24 C29 173(3) . . . . ?
C22 C23 C24 C29 6(3) . . . . ?
C23 C24 C25 C26 4(4) . . . . ?
C29 C24 C25 C26 -176(3) . . . . ?
C24 C25 C26 C27 -1(4) . . . . ?
C24 C25 C26 C30 -176(2) . . . . ?
C25 C26 C27 C28 1(4) . . . . ?
C30 C26 C27 C28 176(3) . . . . ?
C26 C27 C28 C23 -3(4) . . . . ?
C26 C27 C28 C31 172(3) . . . . ?
C24 C23 C28 C27 6(4) . . . . ?
C22 C23 C28 C27 173.7(19) . . . . ?
C24 C23 C28 C31 -169(3) . . . . ?
C22 C23 C28 C31 -2(4) . . . . ?
C17 C22 C32 C34 39(3) . . . . ?
C23 C22 C32 C34 -149(2) . . . . ?
C17 C22 C32 C33 -135.7(17) . . . . ?
C23 C22 C32 C33 37(3) . . . . ?
C34 C32 C33 C33 -1(2) . . . 4_556 ?
C22 C32 C33 C33 174.5(11) . . . 4_556 ?
C22 C32 C34 C34 -173.8(14) . . . 4_556 ?
C33 C32 C34 C34 1(2) . . . 4_556 ?

_refine_diff_density_max         1.001
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.128



