# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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 
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data_exp_1706_int1
_database_code_depnum_ccdc_archive 'CCDC 2151771'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_audit_creation_date             2022-09-14
_audit_creation_method           
;FinalCif V110 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C80 H67 Cl8 N9 P2'
_chemical_formula_moiety         'C36 H30 N P2, 8(C3 H2 Cl), C20 H21 N8'
_chemical_formula_weight         1499.96
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C109) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C134) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C126) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C135) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C131) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C113) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C124) \\sim Ueq,
Uanis(C128) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C133) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C217) \\sim Ueq,
Uanis(C207) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C214) \\sim Ueq,
Uanis(C204) \\sim Ueq, Uanis(C206) \\sim Ueq, Uanis(C219) \\sim Ueq,
Uanis(C220) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C218) \\sim Ueq,
Uanis(C208) \\sim Ueq, Uanis(C211) \\sim Ueq, Uanis(C212) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C205) \\sim Ueq, Uanis(C213) \\sim Ueq,
Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq, Uanis(C216) \\sim Ueq,
Uanis(C202) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(N101) \\sim Ueq, Uanis(N203) \\sim Ueq, Uanis(N202)
\\sim Ueq, Uanis(N201) \\sim Ueq, Uanis(N204) \\sim Ueq, Uanis(N208) \\sim Ueq,
Uanis(N206) \\sim Ueq, Uanis(N207) \\sim Ueq, Uanis(N205) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C207(H20A,H20B), C215(H21D,H21E), C218(H21F,H21G), C210(H21H,H21I)
3.b Aromatic/amide H refined with riding coordinates:
 C109(H109), C111(H111), C129(H129), C130(H130), C102(H102), C134(H134),
 C127(H127), C117(H117), C118(H118), C126(H126), C123(H123), C135(H135),
 C122(H122), C112(H112), C115(H115), C120(H120), C124(H124), C128(H128),
 C136(H136), C114(H114), C106(H106), C132(H132), C108(H108), C110(H110),
 C121(H121), C133(H133), C116(H116), C104(H104), C105(H105), C103(H103),
 C62(H62), C63(H63), N201(H201), C73(H73), C72(H72), C35(H35), C33(H33),
 C34(H34), C36(H36), C44(H44), C43(H43), C45(H45), C46(H46), C54(H54), C53(H53),
  C55(H55), C56(H56)
3.c Idealised Me refined as rotating group:
 C217(H21A,H21B,H21C), C208(H20C,H20D,H20E), C209(H20F,H20G,H20H), C216(H21J,
 H21K,H21L)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.0879(11)
_cell_length_b                   21.1652(10)
_cell_length_c                   32.4886(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.537(4)
_cell_angle_gamma                90
_cell_volume                     14433.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    108(7)
_cell_measurement_reflns_used    10192
_cell_measurement_theta_min      1.9160
_cell_measurement_theta_max      24.0640
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             6208
_exptl_crystal_size_max          0.26
_vrf_PLAT082_exp_1706_int1       
;PROBLEM: High R1 Value ..................................       0.18 Report
RESPONSE: The crystals have low crystallinity - average I/s is less than 7.
;
_vrf_PLAT084_exp_1706_int1       
;PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.43 Report
RESPONSE: See the authors response to PLAT082.
;
_vrf_PLAT340_exp_1706_int1       
;PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02223 Ang.  
RESPONSE: See the authors response to PLAT082.
;
_vrf_PLAT911_exp_1706_int1       
;PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.583        723 Report
RESPONSE: See the authors response to PLAT082.
;
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      108.15
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  20.00   1.00  130.00    --   16.58  47.00-160.00   38
  2  ω    -94.00  -4.00   0.50  130.00    --  -16.73 -62.00  55.11  180
  3  ω    -75.00  12.00   0.50  130.00    --  -16.73 -65.00 -54.82  174
  4  ω    -44.00  -8.00   1.00  130.00    --   16.58 -37.00 -90.00   36
  5  ω    -51.00  59.00   1.00  130.00    --  -16.73  57.00-150.00  110
  6  ω    -23.00 -22.00   1.00  130.00    --  -16.73 -64.00-166.61    1
;
_diffrn_reflns_number            30857
_diffrn_reflns_av_unetI/netI     0.1569
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_theta_min         1.794
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_full        24.499
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             11290
_reflns_number_gt                6520
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0877P)²+850.2062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11290
_refine_ls_number_parameters     897
_refine_ls_number_restraints     534
_refine_ls_R_factor_all          0.2478
_refine_ls_R_factor_gt           0.1805
_refine_ls_wR_factor_ref         0.4348
_refine_ls_wR_factor_gt          0.3983
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00040(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 1 0.0522
2 -1 -1 0.0522
1 1 0 0.0883
-1 -1 0 0.1147
0 0 -1 0.0706
0 0 1 0.0706
0 -1 1 0.0956
1 -1 2 0.0581

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
P101 P 0.22322(17) 0.72035(18) 0.38203(10) 0.0250(9) Uani 1 1 d . . . . .
C109 C 0.2752(7) 0.8976(8) 0.4202(5) 0.041(4) Uani 1 1 d . U . . .
H109 H 0.269627 0.939641 0.410174 0.049 Uiso 1 1 calc R U . . .
C111 C 0.3106(7) 0.8256(8) 0.4759(5) 0.037(4) Uani 1 1 d . U . . .
H111 H 0.328226 0.818290 0.503522 0.044 Uiso 1 1 calc R U . . .
C129 C 0.3178(8) 0.5690(8) 0.2568(4) 0.038(4) Uani 1 1 d . U . . .
H129 H 0.351153 0.562267 0.239645 0.045 Uiso 1 1 calc R U . . .
C130 C 0.3293(6) 0.5768(6) 0.3000(4) 0.024(3) Uani 1 1 d . U . . .
H130 H 0.371991 0.575731 0.312290 0.028 Uiso 1 1 calc R U . . .
C102 C 0.1197(7) 0.6510(7) 0.4007(4) 0.033(4) Uani 1 1 d . U . . .
H102 H 0.146869 0.615384 0.399627 0.040 Uiso 1 1 calc R U . . .
C134 C 0.2365(7) 0.4206(8) 0.4453(5) 0.039(4) Uani 1 1 d . U . . .
H134 H 0.226652 0.382763 0.459062 0.046 Uiso 1 1 calc R U . . .
C127 C 0.2055(8) 0.5792(7) 0.2640(4) 0.037(4) Uani 1 1 d . U . . .
H127 H 0.162908 0.580299 0.251480 0.045 Uiso 1 1 calc R U . . .
C117 C 0.2868(7) 0.7502(8) 0.2696(4) 0.035(4) Uani 1 1 d . U . . .
H117 H 0.326788 0.748681 0.258456 0.042 Uiso 1 1 calc R U . . .
C118 C 0.2833(7) 0.7422(7) 0.3131(4) 0.030(3) Uani 1 1 d . U . . .
H118 H 0.321430 0.739621 0.331206 0.036 Uiso 1 1 calc R U . . .
C126 C 0.2184(7) 0.5856(7) 0.3070(4) 0.029(3) Uani 1 1 d . U . . .
H126 H 0.184413 0.589603 0.324031 0.035 Uiso 1 1 calc R U . . .
C123 C 0.4685(7) 0.6777(8) 0.4016(4) 0.040(4) Uani 1 1 d . U . . .
H123 H 0.484711 0.719508 0.403987 0.048 Uiso 1 1 calc R U . . .
C135 C 0.2585(7) 0.4181(8) 0.4064(5) 0.038(4) Uani 1 1 d . U . . .
H135 H 0.260748 0.378467 0.392917 0.046 Uiso 1 1 calc R U . . .
C122 C 0.5119(7) 0.6272(8) 0.4029(4) 0.036(4) Uani 1 1 d . U . . .
H122 H 0.556585 0.634245 0.407036 0.043 Uiso 1 1 calc R U . . .
C112 C 0.2873(7) 0.7772(8) 0.4514(4) 0.033(3) Uani 1 1 d . U . . .
H112 H 0.292611 0.735210 0.461353 0.040 Uiso 1 1 calc R U . . .
C115 C 0.1744(7) 0.7591(7) 0.2598(4) 0.033(4) Uani 1 1 d . U . . .
H115 H 0.136594 0.766085 0.241948 0.040 Uiso 1 1 calc R U . . .
C131 C 0.2728(6) 0.5304(7) 0.4052(4) 0.024(3) Uani 1 1 d . U . . .
C119 C 0.3807(7) 0.6103(7) 0.3914(4) 0.029(3) Uani 1 1 d . U . . .
C113 C 0.2263(7) 0.7383(7) 0.3287(4) 0.028(3) Uani 1 1 d . U . . .
C107 C 0.2553(6) 0.7871(7) 0.4113(4) 0.026(3) Uani 1 1 d . U . . .
P102 P 0.29601(18) 0.59923(18) 0.37989(10) 0.0258(9) Uani 1 1 d . . . . .
C120 C 0.4218(6) 0.5577(7) 0.3925(4) 0.027(3) Uani 1 1 d . U . . .
H120 H 0.404692 0.516218 0.389570 0.033 Uiso 1 1 calc R U . . .
C124 C 0.4060(7) 0.6695(7) 0.3972(4) 0.031(3) Uani 1 1 d . U . . .
H124 H 0.378620 0.704995 0.398078 0.037 Uiso 1 1 calc R U . . .
C128 C 0.2540(8) 0.5717(8) 0.2412(5) 0.041(4) Uani 1 1 d . U . . .
H128 H 0.244425 0.567992 0.212133 0.049 Uiso 1 1 calc R U . . .
C136 C 0.2769(6) 0.4715(7) 0.3870(4) 0.026(3) Uani 1 1 d . U . . .
H136 H 0.292745 0.468102 0.360686 0.031 Uiso 1 1 calc R U . . .
C114 C 0.1696(7) 0.7479(7) 0.3029(4) 0.032(3) Uani 1 1 d . U . . .
H114 H 0.129328 0.747034 0.313720 0.039 Uiso 1 1 calc R U . . .
C106 C 0.1028(6) 0.7634(7) 0.3950(4) 0.028(3) Uani 1 1 d . U . . .
H106 H 0.118824 0.804594 0.390753 0.033 Uiso 1 1 calc R U . . .
C132 C 0.2487(7) 0.5336(8) 0.4434(4) 0.034(4) Uani 1 1 d . U . . .
H132 H 0.245005 0.573559 0.456283 0.041 Uiso 1 1 calc R U . . .
C108 C 0.2512(7) 0.8470(7) 0.3961(4) 0.030(3) Uani 1 1 d . U . . .
H108 H 0.231872 0.854337 0.368920 0.036 Uiso 1 1 calc R U . . .
C110 C 0.3076(7) 0.8862(8) 0.4593(5) 0.040(4) Uani 1 1 d . U . . .
H110 H 0.327749 0.920258 0.474495 0.048 Uiso 1 1 calc R U . . .
C121 C 0.4869(7) 0.5665(8) 0.3979(4) 0.032(3) Uani 1 1 d . U . . .
H121 H 0.514619 0.531141 0.398207 0.039 Uiso 1 1 calc R U . . .
C133 C 0.2292(7) 0.4777(7) 0.4636(4) 0.032(3) Uani 1 1 d . U . . .
H133 H 0.211522 0.480404 0.489338 0.038 Uiso 1 1 calc R U . . .
N101 N 0.2601(5) 0.6587(5) 0.3962(3) 0.024(3) Uani 1 1 d . U . . .
C116 C 0.2315(7) 0.7601(7) 0.2438(4) 0.035(4) Uani 1 1 d . U . . .
H116 H 0.233547 0.767436 0.215123 0.042 Uiso 1 1 calc R U . . .
C104 C 0.0164(7) 0.6960(8) 0.4117(5) 0.039(4) Uani 1 1 d . U . . .
H104 H -0.026484 0.690836 0.417779 0.047 Uiso 1 1 calc R U . . .
C101 C 0.1421(6) 0.7116(6) 0.3925(4) 0.018(3) Uani 1 1 d . U . . .
C105 C 0.0397(7) 0.7558(8) 0.4039(4) 0.036(4) Uani 1 1 d . U . . .
H105 H 0.012662 0.791640 0.404528 0.043 Uiso 1 1 calc R U . . .
C103 C 0.0566(8) 0.6434(9) 0.4105(5) 0.045(4) Uani 1 1 d . U . . .
H103 H 0.041165 0.602550 0.416284 0.054 Uiso 1 1 calc R U . . .
C125 C 0.2814(6) 0.5860(6) 0.3248(4) 0.023(3) Uani 1 1 d . U . . .
C62 C 0.5032(9) 0.6189(10) 0.2922(6) 0.058(5) Uani 1 1 d . U . . .
H62 H 0.505979 0.618436 0.321598 0.069 Uiso 1 1 calc R U . . .
C63 C 0.5019(9) 0.5619(9) 0.2696(5) 0.057(5) Uani 1 1 d . U . . .
H63 H 0.504036 0.522754 0.284054 0.068 Uiso 1 1 calc R U . . .
C61 C 0.5003(10) 0.6742(10) 0.2713(6) 0.060(5) Uani 1 1 d . U . . .
Cl61 Cl 0.5009(6) 0.7442(3) 0.2980(2) 0.166(5) Uani 1 1 d . . . . .
C217 C 0.8937(13) 0.3704(13) 0.2049(8) 0.099(8) Uani 1 1 d . U . . .
H21A H 0.864917 0.343846 0.186790 0.148 Uiso 1 1 calc R U . . .
H21B H 0.903906 0.348846 0.231437 0.148 Uiso 1 1 calc R U . . .
H21C H 0.932961 0.377936 0.191845 0.148 Uiso 1 1 calc R U . . .
C207 C 0.4482(9) 0.4106(9) 0.4853(5) 0.047(4) Uani 1 1 d . U . . .
H20A H 0.467715 0.438458 0.507448 0.056 Uiso 1 1 calc R U . . .
H20B H 0.404008 0.424932 0.477527 0.056 Uiso 1 1 calc R U . . .
C215 C 0.8728(8) 0.4318(9) 0.3041(6) 0.053(5) Uani 1 1 d . U . . .
H21D H 0.907215 0.436418 0.285600 0.064 Uiso 1 1 calc R U . . .
H21E H 0.870377 0.471797 0.319635 0.064 Uiso 1 1 calc R U . . .
N203 N 0.3918(5) 0.4086(5) 0.3215(3) 0.024(3) Uani 1 1 d . U . . .
N202 N 0.5059(5) 0.4092(5) 0.3105(3) 0.022(2) Uani 1 1 d . U . . .
N201 N 0.4019(5) 0.4101(5) 0.2484(3) 0.025(3) Uani 1 1 d . U . . .
H201 H 0.443611 0.407702 0.249076 0.030 Uiso 1 1 calc R U . . .
N204 N 0.6245(6) 0.4139(5) 0.3264(3) 0.027(3) Uani 1 1 d . U . . .
N208 N 0.7492(6) 0.4158(6) 0.2114(4) 0.034(3) Uani 1 1 d . U . . .
C214 C 0.8110(8) 0.4222(8) 0.2780(5) 0.041(4) Uani 1 1 d . U . . .
N206 N 0.5842(6) 0.4165(6) 0.4138(3) 0.033(3) Uani 1 1 d . U . . .
C204 C 0.6393(6) 0.4131(6) 0.2893(4) 0.023(3) Uani 1 1 d . U . . .
C206 C 0.4877(8) 0.4134(8) 0.4466(5) 0.044(4) Uani 1 1 d . U . . .
N207 N 0.7574(6) 0.4191(6) 0.2994(3) 0.033(3) Uani 1 1 d . U . . .
C219 C 0.8045(8) 0.4201(9) 0.2339(5) 0.049(4) Uani 1 1 d . U . . .
N205 N 0.4469(6) 0.4094(6) 0.4111(3) 0.036(3) Uani 1 1 d . U . . .
C220 C 0.6980(6) 0.4133(6) 0.2329(4) 0.024(3) Uani 1 1 d . U . . .
C201 C 0.3698(7) 0.4114(7) 0.2835(4) 0.027(3) Uani 1 1 d . U . . .
C218 C 0.8634(9) 0.4294(10) 0.2117(6) 0.064(5) Uani 1 1 d . U . . .
H21F H 0.851586 0.450307 0.184835 0.077 Uiso 1 1 calc R U . . .
H21G H 0.893550 0.457251 0.228400 0.077 Uiso 1 1 calc R U . . .
C208 C 0.4482(12) 0.3435(12) 0.5001(7) 0.090(8) Uani 1 1 d . U . . .
H20C H 0.426144 0.316783 0.478647 0.135 Uiso 1 1 calc R U . . .
H20D H 0.426313 0.341098 0.525299 0.135 Uiso 1 1 calc R U . . .
H20E H 0.492258 0.328901 0.506017 0.135 Uiso 1 1 calc R U . . .
C211 C 0.5526(7) 0.4155(8) 0.4485(4) 0.036(4) Uani 1 1 d . U . . .
C212 C 0.5452(6) 0.4129(7) 0.3779(4) 0.026(3) Uani 1 1 d . U . . .
C203 C 0.5605(7) 0.4124(7) 0.3364(4) 0.029(3) Uani 1 1 d . U . . .
C205 C 0.4794(6) 0.4112(7) 0.3761(4) 0.028(3) Uani 1 1 d . U . . .
C213 C 0.7024(7) 0.4149(7) 0.2758(4) 0.031(3) Uani 1 1 d . U . . .
C209 C 0.6328(8) 0.3597(9) 0.4952(5) 0.049(5) Uani 1 1 d . U . . .
H20F H 0.668875 0.359342 0.478334 0.074 Uiso 1 1 calc R U . . .
H20G H 0.604761 0.323817 0.487549 0.074 Uiso 1 1 calc R U . . .
H20H H 0.648601 0.356499 0.524513 0.074 Uiso 1 1 calc R U . . .
C210 C 0.5980(8) 0.4174(9) 0.4883(5) 0.048(4) Uani 1 1 d . U . . .
H21H H 0.628374 0.452695 0.486624 0.057 Uiso 1 1 calc R U . . .
H21I H 0.573088 0.425456 0.512075 0.057 Uiso 1 1 calc R U . . .
C216 C 0.8897(13) 0.3811(15) 0.3333(9) 0.119(10) Uani 1 1 d . U . . .
H21J H 0.899953 0.342919 0.318124 0.179 Uiso 1 1 calc R U . . .
H21K H 0.853800 0.372412 0.349412 0.179 Uiso 1 1 calc R U . . .
H21L H 0.926892 0.393686 0.351900 0.179 Uiso 1 1 calc R U . . .
C202 C 0.4558(7) 0.4074(7) 0.3346(4) 0.027(3) Uani 1 1 d . U . . .
C73 C 0.4996(8) 0.2526(8) 0.2706(5) 0.046(4) Uani 1 1 d . U . . .
H73 H 0.497924 0.291802 0.284711 0.055 Uiso 1 1 calc R U . . .
C71 C 0.5003(8) 0.1409(8) 0.2716(5) 0.040(4) Uani 1 1 d . U . . .
C72 C 0.5010(8) 0.1970(9) 0.2933(5) 0.047(4) Uani 1 1 d . U . . .
H72 H 0.502436 0.197491 0.322605 0.057 Uiso 1 1 calc R U . . .
Cl71 Cl 0.5015(4) 0.0708(3) 0.29861(18) 0.092(2) Uani 1 1 d . . . . .
C32 C 0.3521(7) 0.1661(8) 0.4196(4) 0.035(4) Uani 1 1 d . U . . .
C35 C 0.3638(7) 0.2533(9) 0.3584(5) 0.042(4) Uani 1 1 d . U . . .
H35 H 0.369083 0.283211 0.337164 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3500(7) 0.1465(8) 0.3797(4) 0.034(4) Uani 1 1 d . U . . .
C33 C 0.3551(7) 0.2309(8) 0.4296(5) 0.039(4) Uani 1 1 d . U . . .
H33 H 0.351692 0.244703 0.457171 0.047 Uiso 1 1 calc R U . . .
Cl32 Cl 0.3465(2) 0.1130(2) 0.45979(13) 0.0553(13) Uani 1 1 d . . . . .
Cl31 Cl 0.3421(2) 0.0687(2) 0.36647(14) 0.0608(13) Uani 1 1 d . . . . .
C34 C 0.3631(8) 0.2733(10) 0.3991(5) 0.054(5) Uani 1 1 d . U . . .
H34 H 0.368345 0.316859 0.405649 0.065 Uiso 1 1 calc R U . . .
C36 C 0.3570(8) 0.1925(9) 0.3491(5) 0.048(4) Uani 1 1 d . U . . .
H36 H 0.356796 0.179666 0.321096 0.057 Uiso 1 1 calc R U . . .
C44 C 0.6686(8) 0.5465(9) 0.3995(5) 0.048(4) Uani 1 1 d . U . . .
H44 H 0.663150 0.502939 0.405408 0.058 Uiso 1 1 calc R U . . .
C43 C 0.6846(8) 0.5909(10) 0.4323(6) 0.057(5) Uani 1 1 d . U . . .
H43 H 0.692900 0.576701 0.459998 0.069 Uiso 1 1 calc R U . . .
C45 C 0.6615(8) 0.5684(10) 0.3593(6) 0.054(5) Uani 1 1 d . U . . .
H45 H 0.653220 0.539054 0.337321 0.065 Uiso 1 1 calc R U . . .
Cl41 Cl 0.6879(2) 0.7530(2) 0.36859(15) 0.0617(13) Uani 1 1 d . . . . .
Cl42 Cl 0.7055(2) 0.7091(3) 0.46193(14) 0.0620(14) Uani 1 1 d . . . . .
C42 C 0.6879(7) 0.6573(8) 0.4226(5) 0.040(4) Uani 1 1 d . U . . .
C41 C 0.6819(8) 0.6739(8) 0.3814(5) 0.043(4) Uani 1 1 d . U . . .
C46 C 0.6660(8) 0.6318(9) 0.3503(5) 0.050(4) Uani 1 1 d . U . . .
H46 H 0.658004 0.646113 0.322582 0.060 Uiso 1 1 calc R U . . .
Cl52 Cl 0.4554(3) 0.9954(3) 0.44807(18) 0.0778(17) Uani 1 1 d . . . . .
C54 C 0.5164(10) 0.8231(11) 0.4745(6) 0.070(6) Uani 1 1 d . U . . .
H54 H 0.505291 0.789355 0.491610 0.084 Uiso 1 1 calc R U . . .
Cl51 Cl 0.5607(4) 0.9756(3) 0.3863(2) 0.099(2) Uani 1 1 d . . . . .
C53 C 0.4847(9) 0.8787(10) 0.4748(6) 0.061(5) Uani 1 1 d . U . . .
H53 H 0.454261 0.884967 0.494096 0.073 Uiso 1 1 calc R U . . .
C51 C 0.5424(11) 0.9156(11) 0.4221(7) 0.073(6) Uani 1 1 d . U . . .
C55 C 0.5686(12) 0.8150(12) 0.4473(7) 0.081(7) Uani 1 1 d . U . . .
H55 H 0.595784 0.779047 0.449047 0.097 Uiso 1 1 calc R U . . .
C56 C 0.5748(10) 0.8627(11) 0.4198(7) 0.070(6) Uani 1 1 d . U . . .
H56 H 0.602655 0.857689 0.398753 0.084 Uiso 1 1 calc R U . . .
C52 C 0.4962(9) 0.9273(10) 0.4468(6) 0.061(5) Uani 1 1 d . U . . .


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
P101 C113 1.782(14) . ?
P101 C107 1.799(14) . ?
P101 N101 1.565(11) . ?
P101 C101 1.786(12) . ?
C109 H109 0.9500 . ?
C109 C108 1.39(2) . ?
C109 C110 1.40(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.36(2) . ?
C111 C110 1.39(2) . ?
C129 H129 0.9500 . ?
C129 C130 1.410(18) . ?
C129 C128 1.39(2) . ?
C130 H130 0.9500 . ?
C130 C125 1.364(18) . ?
C102 H102 0.9500 . ?
C102 C101 1.401(19) . ?
C102 C103 1.41(2) . ?
C134 H134 0.9500 . ?
C134 C135 1.39(2) . ?
C134 C133 1.36(2) . ?
C127 H127 0.9500 . ?
C127 C126 1.404(19) . ?
C127 C128 1.33(2) . ?
C117 H117 0.9500 . ?
C117 C118 1.434(19) . ?
C117 C116 1.38(2) . ?
C118 H118 0.9500 . ?
C118 C113 1.35(2) . ?
C126 H126 0.9500 . ?
C126 C125 1.396(19) . ?
C123 H123 0.9500 . ?
C123 C122 1.40(2) . ?
C123 C124 1.32(2) . ?
C135 H135 0.9500 . ?
C135 C136 1.37(2) . ?
C122 H122 0.9500 . ?
C122 C121 1.39(2) . ?
C112 H112 0.9500 . ?
C112 C107 1.421(18) . ?
C115 H115 0.9500 . ?
C115 C114 1.433(19) . ?
C115 C116 1.36(2) . ?
C131 P102 1.766(14) . ?
C131 C136 1.386(19) . ?
C131 C132 1.386(18) . ?
C119 P102 1.804(15) . ?
C119 C120 1.41(2) . ?
C119 C124 1.37(2) . ?
C113 C114 1.408(19) . ?
C107 C108 1.36(2) . ?
P102 N101 1.585(11) . ?
P102 C125 1.809(13) . ?
C120 H120 0.9500 . ?
C120 C121 1.379(19) . ?
C124 H124 0.9500 . ?
C128 H128 0.9500 . ?
C136 H136 0.9500 . ?
C114 H114 0.9500 . ?
C106 H106 0.9500 . ?
C106 C101 1.382(18) . ?
C106 C105 1.40(2) . ?
C132 H132 0.9500 . ?
C132 C133 1.43(2) . ?
C108 H108 0.9500 . ?
C110 H110 0.9500 . ?
C121 H121 0.9500 . ?
C133 H133 0.9500 . ?
C116 H116 0.9500 . ?
C104 H104 0.9500 . ?
C104 C105 1.39(2) . ?
C104 C103 1.40(2) . ?
C105 H105 0.9500 . ?
C103 H103 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.41(3) . ?
C62 C61 1.35(3) . ?
C63 C63 1.27(3) 2_655 ?
C63 H63 0.9500 . ?
C61 C61 1.38(4) 2_655 ?
C61 Cl61 1.72(2) . ?
C217 H21A 0.9800 . ?
C217 H21B 0.9800 . ?
C217 H21C 0.9800 . ?
C217 C218 1.43(3) . ?
C207 H20A 0.9900 . ?
C207 H20B 0.9900 . ?
C207 C206 1.57(2) . ?
C207 C208 1.50(3) . ?
C215 H21D 0.9900 . ?
C215 H21E 0.9900 . ?
C215 C214 1.50(2) . ?
C215 C216 1.45(3) . ?
N203 C201 1.277(16) . ?
N203 C202 1.376(17) . ?
N202 C203 1.361(17) . ?
N202 C202 1.376(17) . ?
N201 H201 0.8800 . ?
N201 C204 1.432(16) 2_655 ?
N201 C201 1.383(17) . ?
N204 C204 1.275(16) . ?
N204 C203 1.419(18) . ?
N208 C219 1.32(2) . ?
N208 C220 1.343(17) . ?
C214 N207 1.385(19) . ?
C214 C219 1.43(2) . ?
N206 C211 1.365(18) . ?
N206 C212 1.362(16) . ?
C204 C213 1.440(19) . ?
C206 N205 1.372(19) . ?
C206 C211 1.36(2) . ?
N207 C213 1.329(18) . ?
C219 C218 1.51(2) . ?
N205 C205 1.384(17) . ?
C220 C201 1.477(19) 2_655 ?
C220 C213 1.389(18) . ?
C218 H21F 0.9900 . ?
C218 H21G 0.9900 . ?
C208 H20C 0.9800 . ?
C208 H20D 0.9800 . ?
C208 H20E 0.9800 . ?
C211 C210 1.53(2) . ?
C212 C203 1.416(18) . ?
C212 C205 1.384(19) . ?
C205 C202 1.393(18) . ?
C209 H20F 0.9800 . ?
C209 H20G 0.9800 . ?
C209 H20H 0.9800 . ?
C209 C210 1.43(2) . ?
C210 H21H 0.9900 . ?
C210 H21I 0.9900 . ?
C216 H21J 0.9800 . ?
C216 H21K 0.9800 . ?
C216 H21L 0.9800 . ?
C73 C73 1.34(3) 2_655 ?
C73 H73 0.9500 . ?
C73 C72 1.39(2) . ?
C71 C71 1.40(3) 2_655 ?
C71 C72 1.38(2) . ?
C71 Cl71 1.723(16) . ?
C72 H72 0.9500 . ?
C32 C31 1.36(2) . ?
C32 C33 1.41(2) . ?
C32 Cl32 1.736(15) . ?
C35 H35 0.9500 . ?
C35 C34 1.39(2) . ?
C35 C36 1.33(2) . ?
C31 Cl31 1.706(16) . ?
C31 C36 1.41(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.36(2) . ?
C34 H34 0.9500 . ?
C36 H36 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.43(2) . ?
C44 C45 1.38(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.44(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.38(3) . ?
Cl41 C41 1.733(18) . ?
Cl42 C42 1.696(16) . ?
C42 C41 1.38(2) . ?
C41 C46 1.36(2) . ?
C46 H46 0.9500 . ?
Cl52 C52 1.68(2) . ?
C54 H54 0.9500 . ?
C54 C53 1.35(3) . ?
C54 C55 1.48(3) . ?
Cl51 C51 1.79(2) . ?
C53 H53 0.9500 . ?
C53 C52 1.41(3) . ?
C51 C56 1.32(3) . ?
C51 C52 1.34(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.36(3) . ?
C56 H56 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
C113 P101 C107 107.5(7) . . ?
C113 P101 C101 109.5(6) . . ?
N101 P101 C113 113.5(6) . . ?
N101 P101 C107 110.4(6) . . ?
N101 P101 C101 108.4(6) . . ?
C101 P101 C107 107.4(6) . . ?
C108 C109 H109 120.2 . . ?
C108 C109 C110 119.6(15) . . ?
C110 C109 H109 120.2 . . ?
C112 C111 H111 121.1 . . ?
C112 C111 C110 117.8(14) . . ?
C110 C111 H111 121.1 . . ?
C130 C129 H129 122.4 . . ?
C128 C129 H129 122.4 . . ?
C128 C129 C130 115.1(14) . . ?
C129 C130 H130 118.7 . . ?
C125 C130 C129 122.6(13) . . ?
C125 C130 H130 118.7 . . ?
C101 C102 H102 120.3 . . ?
C101 C102 C103 119.4(14) . . ?
C103 C102 H102 120.3 . . ?
C135 C134 H134 120.3 . . ?
C133 C134 H134 120.3 . . ?
C133 C134 C135 119.5(15) . . ?
C126 C127 H127 120.6 . . ?
C128 C127 H127 120.6 . . ?
C128 C127 C126 118.7(15) . . ?
C118 C117 H117 120.2 . . ?
C116 C117 H117 120.2 . . ?
C116 C117 C118 119.7(14) . . ?
C117 C118 H118 119.7 . . ?
C113 C118 C117 120.5(13) . . ?
C113 C118 H118 119.7 . . ?
C127 C126 H126 120.1 . . ?
C125 C126 C127 119.8(13) . . ?
C125 C126 H126 120.1 . . ?
C122 C123 H123 118.5 . . ?
C124 C123 H123 118.5 . . ?
C124 C123 C122 123.0(16) . . ?
C134 C135 H135 119.2 . . ?
C136 C135 C134 121.5(15) . . ?
C136 C135 H135 119.2 . . ?
C123 C122 H122 121.4 . . ?
C121 C122 C123 117.3(14) . . ?
C121 C122 H122 121.4 . . ?
C111 C112 H112 118.7 . . ?
C111 C112 C107 122.6(15) . . ?
C107 C112 H112 118.7 . . ?
C114 C115 H115 119.2 . . ?
C116 C115 H115 119.2 . . ?
C116 C115 C114 121.6(13) . . ?
C136 C131 P102 120.8(10) . . ?
C132 C131 P102 121.2(11) . . ?
C132 C131 C136 118.0(13) . . ?
C120 C119 P102 119.7(11) . . ?
C124 C119 P102 121.0(11) . . ?
C124 C119 C120 119.3(14) . . ?
C118 C113 P101 119.6(10) . . ?
C118 C113 C114 120.3(13) . . ?
C114 C113 P101 120.1(11) . . ?
C112 C107 P101 119.3(11) . . ?
C108 C107 P101 122.2(10) . . ?
C108 C107 C112 118.5(13) . . ?
C131 P102 C119 108.9(6) . . ?
C131 P102 C125 107.8(6) . . ?
C119 P102 C125 107.2(6) . . ?
N101 P102 C131 109.7(6) . . ?
N101 P102 C119 108.8(7) . . ?
N101 P102 C125 114.3(6) . . ?
C119 C120 H120 120.1 . . ?
C121 C120 C119 119.8(14) . . ?
C121 C120 H120 120.1 . . ?
C123 C124 C119 120.4(15) . . ?
C123 C124 H124 119.8 . . ?
C119 C124 H124 119.8 . . ?
C129 C128 H128 117.6 . . ?
C127 C128 C129 124.8(15) . . ?
C127 C128 H128 117.6 . . ?
C135 C136 C131 120.9(13) . . ?
C135 C136 H136 119.5 . . ?
C131 C136 H136 119.5 . . ?
C115 C114 H114 121.0 . . ?
C113 C114 C115 118.0(14) . . ?
C113 C114 H114 121.0 . . ?
C101 C106 H106 119.7 . . ?
C101 C106 C105 120.6(13) . . ?
C105 C106 H106 119.7 . . ?
C131 C132 H132 119.5 . . ?
C131 C132 C133 121.0(14) . . ?
C133 C132 H132 119.5 . . ?
C109 C108 H108 119.8 . . ?
C107 C108 C109 120.5(13) . . ?
C107 C108 H108 119.8 . . ?
C109 C110 H110 119.7 . . ?
C111 C110 C109 120.6(15) . . ?
C111 C110 H110 119.7 . . ?
C122 C121 H121 119.9 . . ?
C120 C121 C122 120.1(14) . . ?
C120 C121 H121 119.9 . . ?
C134 C133 C132 118.9(13) . . ?
C134 C133 H133 120.5 . . ?
C132 C133 H133 120.5 . . ?
P101 N101 P102 143.5(7) . . ?
C117 C116 H116 120.2 . . ?
C115 C116 C117 119.6(13) . . ?
C115 C116 H116 120.2 . . ?
C105 C104 H104 120.3 . . ?
C105 C104 C103 119.5(15) . . ?
C103 C104 H104 120.3 . . ?
C102 C101 P101 118.5(10) . . ?
C106 C101 P101 121.4(10) . . ?
C106 C101 C102 120.0(12) . . ?
C106 C105 H105 119.9 . . ?
C104 C105 C106 120.2(14) . . ?
C104 C105 H105 119.9 . . ?
C102 C103 H103 119.9 . . ?
C104 C103 C102 120.2(16) . . ?
C104 C103 H103 119.9 . . ?
C130 C125 C126 119.0(12) . . ?
C130 C125 P102 122.8(10) . . ?
C126 C125 P102 118.3(10) . . ?
C63 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?
C61 C62 C63 118.7(17) . . ?
C62 C63 H63 119.4 . . ?
C63 C63 C62 121.2(11) 2_655 . ?
C63 C63 H63 119.4 2_655 . ?
C62 C61 C61 120.0(12) . 2_655 ?
C62 C61 Cl61 119.6(15) . . ?
C61 C61 Cl61 120.4(7) 2_655 . ?
H21A C217 H21B 109.5 . . ?
H21A C217 H21C 109.5 . . ?
H21B C217 H21C 109.5 . . ?
C218 C217 H21A 109.5 . . ?
C218 C217 H21B 109.5 . . ?
C218 C217 H21C 109.5 . . ?
H20A C207 H20B 108.4 . . ?
C206 C207 H20A 110.1 . . ?
C206 C207 H20B 110.1 . . ?
C208 C207 H20A 110.1 . . ?
C208 C207 H20B 110.1 . . ?
C208 C207 C206 108.0(15) . . ?
H21D C215 H21E 107.6 . . ?
C214 C215 H21D 108.6 . . ?
C214 C215 H21E 108.6 . . ?
C216 C215 H21D 108.6 . . ?
C216 C215 H21E 108.6 . . ?
C216 C215 C214 114.4(18) . . ?
C201 N203 C202 123.7(12) . . ?
C203 N202 C202 107.3(10) . . ?
C204 N201 H201 123.2 2_655 . ?
C201 N201 H201 123.2 . . ?
C201 N201 C204 113.6(11) . 2_655 ?
C204 N204 C203 122.9(11) . . ?
C219 N208 C220 115.3(13) . . ?
N207 C214 C215 115.6(14) . . ?
N207 C214 C219 119.9(14) . . ?
C219 C214 C215 124.5(15) . . ?
C212 N206 C211 113.8(12) . . ?
N201 C204 C213 104.1(11) 2_655 . ?
N204 C204 N201 128.6(12) . 2_655 ?
N204 C204 C213 127.2(12) . . ?
N205 C206 C207 109.3(14) . . ?
C211 C206 C207 124.8(14) . . ?
C211 C206 N205 125.8(14) . . ?
C213 N207 C214 115.1(12) . . ?
N208 C219 C214 123.5(15) . . ?
N208 C219 C218 118.0(15) . . ?
C214 C219 C218 118.2(16) . . ?
C206 N205 C205 111.6(12) . . ?
N208 C220 C201 127.7(12) . 2_655 ?
N208 C220 C213 122.8(12) . . ?
C213 C220 C201 109.5(12) . 2_655 ?
N203 C201 N201 129.5(13) . . ?
N203 C201 C220 126.8(12) . 2_655 ?
N201 C201 C220 103.6(11) . 2_655 ?
C217 C218 C219 111.2(18) . . ?
C217 C218 H21F 109.4 . . ?
C217 C218 H21G 109.4 . . ?
C219 C218 H21F 109.4 . . ?
C219 C218 H21G 109.4 . . ?
H21F C218 H21G 108.0 . . ?
C207 C208 H20C 109.5 . . ?
C207 C208 H20D 109.5 . . ?
C207 C208 H20E 109.5 . . ?
H20C C208 H20D 109.5 . . ?
H20C C208 H20E 109.5 . . ?
H20D C208 H20E 109.5 . . ?
N206 C211 C210 112.5(13) . . ?
C206 C211 N206 122.0(13) . . ?
C206 C211 C210 125.5(13) . . ?
N206 C212 C203 129.9(13) . . ?
N206 C212 C205 123.9(12) . . ?
C205 C212 C203 106.2(11) . . ?
N202 C203 N204 128.6(11) . . ?
N202 C203 C212 109.5(12) . . ?
C212 C203 N204 121.8(12) . . ?
N205 C205 C212 122.6(12) . . ?
N205 C205 C202 129.5(13) . . ?
C212 C205 C202 107.8(12) . . ?
N207 C213 C204 127.4(12) . . ?
N207 C213 C220 123.4(13) . . ?
C220 C213 C204 109.2(12) . . ?
H20F C209 H20G 109.5 . . ?
H20F C209 H20H 109.5 . . ?
H20G C209 H20H 109.5 . . ?
C210 C209 H20F 109.5 . . ?
C210 C209 H20G 109.5 . . ?
C210 C209 H20H 109.5 . . ?
C211 C210 H21H 109.1 . . ?
C211 C210 H21I 109.1 . . ?
C209 C210 C211 112.4(14) . . ?
C209 C210 H21H 109.1 . . ?
C209 C210 H21I 109.1 . . ?
H21H C210 H21I 107.9 . . ?
C215 C216 H21J 109.5 . . ?
C215 C216 H21K 109.5 . . ?
C215 C216 H21L 109.5 . . ?
H21J C216 H21K 109.5 . . ?
H21J C216 H21L 109.5 . . ?
H21K C216 H21L 109.5 . . ?
N203 C202 C205 123.1(12) . . ?
N202 C202 N203 127.4(11) . . ?
N202 C202 C205 109.1(12) . . ?
C73 C73 H73 119.0 2_655 . ?
C73 C73 C72 121.9(10) 2_655 . ?
C72 C73 H73 119.0 . . ?
C71 C71 Cl71 120.6(6) 2_655 . ?
C72 C71 C71 120.7(10) . 2_655 ?
C72 C71 Cl71 118.8(12) . . ?
C73 C72 H72 121.3 . . ?
C71 C72 C73 117.4(16) . . ?
C71 C72 H72 121.3 . . ?
C31 C32 C33 121.0(15) . . ?
C31 C32 Cl32 121.5(13) . . ?
C33 C32 Cl32 117.4(11) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0(17) . . ?
C32 C31 Cl31 122.0(13) . . ?
C32 C31 C36 117.8(15) . . ?
C36 C31 Cl31 120.2(12) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.6(15) . . ?
C34 C33 H33 120.7 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.5(18) . . ?
C33 C34 H34 119.8 . . ?
C35 C36 C31 121.8(16) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C45 C44 C43 118.5(18) . . ?
C44 C43 H43 120.3 . . ?
C44 C43 C42 119.4(16) . . ?
C42 C43 H43 120.3 . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.6(17) . . ?
C46 C45 H45 119.2 . . ?
C43 C42 Cl42 118.6(13) . . ?
C41 C42 C43 117.1(15) . . ?
C41 C42 Cl42 124.1(14) . . ?
C42 C41 Cl41 118.5(13) . . ?
C46 C41 Cl41 118.1(13) . . ?
C46 C41 C42 123.1(17) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 C45 119.7(17) . . ?
C41 C46 H46 120.2 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120(2) . . ?
C55 C54 H54 120.0 . . ?
C54 C53 H53 119.5 . . ?
C54 C53 C52 121(2) . . ?
C52 C53 H53 119.5 . . ?
C56 C51 Cl51 114.9(18) . . ?
C56 C51 C52 127(2) . . ?
C52 C51 Cl51 118.2(18) . . ?
C54 C55 H55 122.4 . . ?
C56 C55 C54 115(2) . . ?
C56 C55 H55 122.4 . . ?
C51 C56 C55 121(2) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C53 C52 Cl52 119.4(16) . . ?
C51 C52 Cl52 125.1(18) . . ?
C51 C52 C53 115(2) . . ?

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
P101 C113 C114 C115 -177.0(11) . . . . ?
P101 C107 C108 C109 178.3(11) . . . . ?
C111 C112 C107 P101 -177.4(12) . . . . ?
C111 C112 C107 C108 4(2) . . . . ?
C129 C130 C125 C126 2(2) . . . . ?
C129 C130 C125 P102 -177.5(11) . . . . ?
C130 C129 C128 C127 -2(2) . . . . ?
C134 C135 C136 C131 -2(2) . . . . ?
C127 C126 C125 C130 -3(2) . . . . ?
C127 C126 C125 P102 176.2(11) . . . . ?
C117 C118 C113 P101 173.6(12) . . . . ?
C117 C118 C113 C114 -6(2) . . . . ?
C118 C117 C116 C115 -3(2) . . . . ?
C118 C113 C114 C115 3(2) . . . . ?
C126 C127 C128 C129 1(3) . . . . ?
C123 C122 C121 C120 -1(2) . . . . ?
C135 C134 C133 C132 -4(2) . . . . ?
C122 C123 C124 C119 -4(2) . . . . ?
C112 C111 C110 C109 7(2) . . . . ?
C112 C107 C108 C109 -3(2) . . . . ?
C131 P102 N101 P101 -135.8(13) . . . . ?
C131 P102 C125 C130 -108.0(12) . . . . ?
C131 P102 C125 C126 72.4(12) . . . . ?
C131 C132 C133 C134 2(2) . . . . ?
C119 P102 N101 P101 105.2(13) . . . . ?
C119 P102 C125 C130 9.2(14) . . . . ?
C119 P102 C125 C126 -170.4(11) . . . . ?
C119 C120 C121 C122 1(2) . . . . ?
C113 P101 C107 C112 -149.4(11) . . . . ?
C113 P101 C107 C108 29.2(14) . . . . ?
C113 P101 N101 P102 -8.4(16) . . . . ?
C113 P101 C101 C102 108.6(11) . . . . ?
C113 P101 C101 C106 -75.2(11) . . . . ?
C107 P101 C113 C118 68.7(13) . . . . ?
C107 P101 C113 C114 -111.7(12) . . . . ?
C107 P101 N101 P102 -129.2(13) . . . . ?
C107 P101 C101 C102 -135.0(10) . . . . ?
C107 P101 C101 C106 41.2(12) . . . . ?
P102 C131 C136 C135 -179.5(11) . . . . ?
P102 C131 C132 C133 179.3(11) . . . . ?
P102 C119 C120 C121 174.6(10) . . . . ?
P102 C119 C124 C123 -173.3(11) . . . . ?
C120 C119 P102 C131 40.2(12) . . . . ?
C120 C119 P102 N101 159.8(10) . . . . ?
C120 C119 P102 C125 -76.1(11) . . . . ?
C120 C119 C124 C123 4(2) . . . . ?
C124 C123 C122 C121 2(2) . . . . ?
C124 C119 P102 C131 -142.9(11) . . . . ?
C124 C119 P102 N101 -23.4(13) . . . . ?
C124 C119 P102 C125 100.7(12) . . . . ?
C124 C119 C120 C121 -2.3(19) . . . . ?
C128 C129 C130 C125 1(2) . . . . ?
C128 C127 C126 C125 2(2) . . . . ?
C136 C131 P102 C119 -85.7(12) . . . . ?
C136 C131 P102 N101 155.4(11) . . . . ?
C136 C131 P102 C125 30.4(13) . . . . ?
C136 C131 C132 C133 1(2) . . . . ?
C114 C115 C116 C117 0(2) . . . . ?
C132 C131 P102 C119 95.7(12) . . . . ?
C132 C131 P102 N101 -23.3(13) . . . . ?
C132 C131 P102 C125 -148.3(11) . . . . ?
C132 C131 C136 C135 -1(2) . . . . ?
C108 C109 C110 C111 -6(2) . . . . ?
C110 C109 C108 C107 4(2) . . . . ?
C110 C111 C112 C107 -6(2) . . . . ?
C133 C134 C135 C136 4(2) . . . . ?
N101 P101 C113 C118 -53.7(14) . . . . ?
N101 P101 C113 C114 125.9(12) . . . . ?
N101 P101 C107 C112 -25.1(13) . . . . ?
N101 P101 C107 C108 153.5(12) . . . . ?
N101 P101 C101 C102 -15.7(11) . . . . ?
N101 P101 C101 C106 160.5(10) . . . . ?
N101 P102 C125 C130 129.8(12) . . . . ?
N101 P102 C125 C126 -49.8(13) . . . . ?
C116 C117 C118 C113 6(2) . . . . ?
C116 C115 C114 C113 1(2) . . . . ?
C101 P101 C113 C118 -175.0(11) . . . . ?
C101 P101 C113 C114 4.6(14) . . . . ?
C101 P101 C107 C112 92.9(12) . . . . ?
C101 P101 C107 C108 -88.5(13) . . . . ?
C101 P101 N101 P102 113.4(13) . . . . ?
C101 C102 C103 C104 1(2) . . . . ?
C101 C106 C105 C104 2(2) . . . . ?
C105 C106 C101 P101 -179.1(10) . . . . ?
C105 C106 C101 C102 -3.0(19) . . . . ?
C105 C104 C103 C102 -1(2) . . . . ?
C103 C102 C101 P101 177.7(10) . . . . ?
C103 C102 C101 C106 1.5(19) . . . . ?
C103 C104 C105 C106 0(2) . . . . ?
C125 P102 N101 P101 -14.7(16) . . . . ?
C63 C62 C61 C61 -4(4) . . . 2_655 ?
C63 C62 C61 Cl61 179.4(16) . . . . ?
C61 C62 C63 C63 0(4) . . . 2_655 ?
C207 C206 N205 C205 -179.5(13) . . . . ?
C207 C206 C211 N206 178.4(15) . . . . ?
C207 C206 C211 C210 -2(3) . . . . ?
C215 C214 N207 C213 175.6(14) . . . . ?
C215 C214 C219 N208 -175.3(17) . . . . ?
C215 C214 C219 C218 -1(3) . . . . ?
N201 C204 C213 N207 178.6(14) 2_655 . . . ?
N201 C204 C213 C220 0.3(15) 2_655 . . . ?
N204 C204 C213 N207 -2(2) . . . . ?
N204 C204 C213 C220 -179.9(14) . . . . ?
N208 C219 C218 C217 -95(2) . . . . ?
N208 C220 C213 C204 178.4(13) . . . . ?
N208 C220 C213 N207 0(2) . . . . ?
C214 N207 C213 C204 -177.7(14) . . . . ?
C214 N207 C213 C220 0(2) . . . . ?
C214 C219 C218 C217 91(2) . . . . ?
N206 C211 C210 C209 -70.4(19) . . . . ?
N206 C212 C203 N202 -179.0(14) . . . . ?
N206 C212 C203 N204 2(2) . . . . ?
N206 C212 C205 N205 -4(2) . . . . ?
N206 C212 C205 C202 -179.9(14) . . . . ?
C204 N201 C201 N203 178.9(14) 2_655 . . . ?
C204 N201 C201 C220 1.9(15) 2_655 . . 2_655 ?
C204 N204 C203 N202 1(2) . . . . ?
C204 N204 C203 C212 179.5(14) . . . . ?
C206 N205 C205 C212 4(2) . . . . ?
C206 N205 C205 C202 178.8(16) . . . . ?
C206 C211 C210 C209 110(2) . . . . ?
N207 C214 C219 N208 1(3) . . . . ?
N207 C214 C219 C218 174.7(16) . . . . ?
C219 N208 C220 C201 177.0(15) . . . 2_655 ?
C219 N208 C220 C213 0(2) . . . . ?
C219 C214 N207 C213 -1(2) . . . . ?
N205 C206 C211 N206 3(3) . . . . ?
N205 C206 C211 C210 -177.4(16) . . . . ?
N205 C205 C202 N203 8(2) . . . . ?
N205 C205 C202 N202 -178.0(14) . . . . ?
C220 N208 C219 C214 0(2) . . . . ?
C220 N208 C219 C218 -174.3(15) . . . . ?
C201 N203 C202 N202 0(2) . . . . ?
C201 N203 C202 C205 172.9(14) . . . . ?
C201 C220 C213 C204 0.9(16) 2_655 . . . ?
C201 C220 C213 N207 -177.5(13) 2_655 . . . ?
C208 C207 C206 N205 95.8(18) . . . . ?
C208 C207 C206 C211 -80(2) . . . . ?
C211 N206 C212 C203 -179.9(15) . . . . ?
C211 N206 C212 C205 3(2) . . . . ?
C211 C206 N205 C205 -3(2) . . . . ?
C212 N206 C211 C206 -2(2) . . . . ?
C212 N206 C211 C210 178.0(13) . . . . ?
C212 C205 C202 N203 -176.2(13) . . . . ?
C212 C205 C202 N202 -2.4(16) . . . . ?
C203 N202 C202 N203 175.0(13) . . . . ?
C203 N202 C202 C205 1.5(16) . . . . ?
C203 N204 C204 N201 -1(2) . . . 2_655 ?
C203 N204 C204 C213 179.5(13) . . . . ?
C203 C212 C205 N205 178.3(14) . . . . ?
C203 C212 C205 C202 2.2(16) . . . . ?
C205 C212 C203 N202 -1.4(16) . . . . ?
C205 C212 C203 N204 179.9(13) . . . . ?
C216 C215 C214 N207 62(2) . . . . ?
C216 C215 C214 C219 -121(2) . . . . ?
C202 N203 C201 N201 4(2) . . . . ?
C202 N203 C201 C220 -179.4(13) . . . 2_655 ?
C202 N202 C203 N204 178.6(13) . . . . ?
C202 N202 C203 C212 -0.1(16) . . . . ?
C73 C73 C72 C71 -3(3) 2_655 . . . ?
C71 C71 C72 C73 2(3) 2_655 . . . ?
Cl71 C71 C72 C73 -179.6(13) . . . . ?
C32 C31 C36 C35 -2(2) . . . . ?
C32 C33 C34 C35 4(2) . . . . ?
C31 C32 C33 C34 -7(2) . . . . ?
C33 C32 C31 Cl31 -176.5(12) . . . . ?
C33 C32 C31 C36 6(2) . . . . ?
Cl32 C32 C31 Cl31 -0.2(19) . . . . ?
Cl32 C32 C31 C36 -178.0(12) . . . . ?
Cl32 C32 C33 C34 176.3(12) . . . . ?
Cl31 C31 C36 C35 -179.4(13) . . . . ?
C34 C35 C36 C31 -1(3) . . . . ?
C36 C35 C34 C33 0(3) . . . . ?
C44 C43 C42 Cl42 178.9(13) . . . . ?
C44 C43 C42 C41 -7(2) . . . . ?
C44 C45 C46 C41 4(3) . . . . ?
C43 C44 C45 C46 -3(3) . . . . ?
C43 C42 C41 Cl41 -178.1(12) . . . . ?
C43 C42 C41 C46 8(2) . . . . ?
C45 C44 C43 C42 5(2) . . . . ?
Cl41 C41 C46 C45 179.2(14) . . . . ?
Cl42 C42 C41 Cl41 -4(2) . . . . ?
Cl42 C42 C41 C46 -178.1(13) . . . . ?
C42 C41 C46 C45 -7(3) . . . . ?
C54 C53 C52 Cl52 179.6(16) . . . . ?
C54 C53 C52 C51 -3(3) . . . . ?
C54 C55 C56 C51 10(3) . . . . ?
Cl51 C51 C56 C55 175.2(18) . . . . ?
Cl51 C51 C52 Cl52 -2(3) . . . . ?
Cl51 C51 C52 C53 -179.0(15) . . . . ?
C53 C54 C55 C56 -9(3) . . . . ?
C55 C54 C53 C52 6(3) . . . . ?
C56 C51 C52 Cl52 -178.9(19) . . . . ?
C56 C51 C52 C53 4(3) . . . . ?
C52 C51 C56 C55 -8(4) . . . . ?

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

data_exp_2385_int1
_database_code_depnum_ccdc_archive 'CCDC 2164879'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_audit_creation_date             2022-09-14
_audit_creation_method           
;FinalCif V110 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C120 H90 Cl10 K N18 O6'
_chemical_formula_moiety         'C18 H36 K N2 O6, C72 H34 N16, 5(C6 H4 Cl2)'
_chemical_formula_weight         2273.69
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Sof(H103)=Sof(H101)=1-FVAR(1)
 Sof(H104)=Sof(H102)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C211(H21A,H21B), C207(H20C,H20D), C206(H20E,H20F), C218(H21C,
 H21D), C204(H20G,H20H), C212(H21E,H21F), C205(H20I,H20J), C214(H21G,H21H),
 C216(H21I,H21J), C202(H20K,H20L), C215(H21K,H21L), C210(H21M,H21N), C203(H20M,
 H20N), C213(H21O,H21P), C208(H20O,H20P), C217(H21Q,H21R), C209(H20Q,H20R)
3.b Aromatic/amide H refined with riding coordinates:
 C123(H123), C111(H111), C167(H167), N104(H104), C132(H132), C113(H113),
 N103(H103), N101(H101), C160(H160), C144(H144), N102(H102), C165(H165),
 C112(H112), C159(H159), C114(H114), C168(H168), C162(H162), C141(H141),
 C131(H131), C130(H130), C149(H149), C124(H124), C108(H108), C125(H125),
 C129(H129), C147(H147), C126(H126), C150(H150), C148(H148), C105(H105),
 C161(H161), C107(H107), C143(H143), C166(H166), C142(H142), C106(H106),
 C5D(H5D), C3D(H3D), C6D(H6D), C4D(H4D), C6C(H6C), C5C(H5C), C4C(H4C), C3C(H3C),
  C5E(H5E), C4E(H4E), C6E(H6E), C3E(H3E), C6A(H6A), C3A(H3A), C4A(H4A),
 C5A(H5A), C3B(H3B), C4B(H4B), C6B(H6B), C5B(H5B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_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                   14.2695(6)
_cell_length_b                   20.3080(8)
_cell_length_c                   20.3344(8)
_cell_angle_alpha                98.685(3)
_cell_angle_beta                 110.185(4)
_cell_angle_gamma                103.628(3)
_cell_volume                     5197.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    102(3)
_cell_measurement_reflns_used    8209
_cell_measurement_theta_min      1.7190
_cell_measurement_theta_max      28.2360
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             2346
_exptl_crystal_size_max          0.239
_vrf_PLAT029_exp_2385_int1       
;PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.866 Why?  
RESPONSE: The crystals have poor diffracting quality.
;
_vrf_PLAT097_exp_2385_int1       
;PROBLEM: Large Reported Max.  (Positive) Residual Density       3.02 eA-3  
RESPONSE: Perhaps some number of macrocycles remain in their initial metal-
coordinated form.
;
_vrf_PLAT911_exp_2385_int1       
;PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       2485 Report
RESPONSE: The problem with missed reflections is also connected with poor
crystals quality.
;
_vrf_PLAT971_exp_2385_int1       
;PROBLEM: Check Calcd Resid. Dens.  1.82Ang From N102            2.87 eA-3  
RESPONSE: See the authors response to PLAT097. 
;
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.950
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      101.15
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  86.00   1.00  180.00    --   11.89  57.00 150.00  103
  2  ω    -12.00  83.00   1.00  180.00    --   11.89  57.00 -90.00   95
  3  ω    -44.00   3.00   1.00  180.00    --  -12.05 -57.00-120.00   47
;
_diffrn_reflns_number            35747
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_theta_min         1.542
_diffrn_reflns_theta_max         29.641
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_measured_fraction_theta_max 0.698
_diffrn_measured_fraction_theta_full 0.866
_diffrn_reflns_Laue_measured_fraction_max 0.698
_diffrn_reflns_Laue_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.698
_diffrn_reflns_point_group_measured_fraction_full 0.866
_reflns_number_total             20463
_reflns_number_gt                13484
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+18.3071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         20463
_refine_ls_number_parameters     1397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0823
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1693
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.018
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0529
-1 0 1 0.0836
-1 -5 1 0.0835
0 5 -1 0.0682
-1 -1 -5 0.0779
0 0 1 0.0702
1 -5 4 0.1144
0 5 1 0.0639
0 1 -1 0.0792

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
K21 K 0.34474(9) 0.49806(7) 0.32247(7) 0.0348(3) Uani 1 1 d . . . . .
C201 C 0.5102(3) 0.6749(3) 0.3238(3) 0.0211(11) Uani 1 1 d . . . . .
H20A H 0.554643 0.723962 0.348864 0.025 Uiso 1 1 calc R U . . .
H20B H 0.473442 0.672787 0.272006 0.025 Uiso 1 1 calc R U . . .
C211 C 0.2848(4) 0.3670(3) 0.4235(3) 0.0293(12) Uani 1 1 d . . . . .
H21A H 0.249571 0.351776 0.455387 0.035 Uiso 1 1 calc R U . . .
H21B H 0.353118 0.357620 0.439217 0.035 Uiso 1 1 calc R U . . .
C207 C 0.4811(4) 0.6865(3) 0.4337(2) 0.0218(11) Uani 1 1 d . . . . .
H20C H 0.490741 0.737383 0.442583 0.026 Uiso 1 1 calc R U . . .
H20D H 0.551635 0.680487 0.452522 0.026 Uiso 1 1 calc R U . . .
C206 C 0.3523(4) 0.3139(3) 0.3025(4) 0.0394(15) Uani 1 1 d . . . . .
H20E H 0.325142 0.262084 0.286500 0.047 Uiso 1 1 calc R U . . .
H20F H 0.398993 0.327194 0.354540 0.047 Uiso 1 1 calc R U . . .
O206 O 0.1681(2) 0.41920(18) 0.19084(17) 0.0204(7) Uani 1 1 d . . . . .
O201 O 0.5169(2) 0.55923(18) 0.28888(18) 0.0220(8) Uani 1 1 d . . . . .
O203 O 0.4194(2) 0.58540(18) 0.47221(17) 0.0214(8) Uani 1 1 d . . . . .
O205 O 0.2230(2) 0.57021(18) 0.24078(16) 0.0203(7) Uani 1 1 d . . . . .
O204 O 0.3018(3) 0.43972(19) 0.43010(18) 0.0247(8) Uani 1 1 d . . . . .
O202 O 0.4648(3) 0.4140(2) 0.2883(2) 0.0290(9) Uani 1 1 d . . . . .
C218 C 0.1808(4) 0.3111(3) 0.2197(3) 0.0283(12) Uani 1 1 d . . . . .
H21C H 0.137838 0.264201 0.217649 0.034 Uiso 1 1 calc R U . . .
H21D H 0.214514 0.304765 0.185051 0.034 Uiso 1 1 calc R U . . .
N201 N 0.4309(3) 0.6549(2) 0.3550(2) 0.0180(9) Uani 1 1 d . . . . .
N202 N 0.2633(3) 0.3418(2) 0.2933(2) 0.0240(10) Uani 1 1 d . . . . .
C204 C 0.5142(4) 0.4427(3) 0.2446(3) 0.0258(12) Uani 1 1 d . . . . .
H20G H 0.460197 0.441791 0.197814 0.031 Uiso 1 1 calc R U . . .
H20H H 0.557669 0.414367 0.234374 0.031 Uiso 1 1 calc R U . . .
C212 C 0.2181(4) 0.3265(3) 0.3467(3) 0.0262(12) Uani 1 1 d . . . . .
H21E H 0.203973 0.275896 0.344452 0.031 Uiso 1 1 calc R U . . .
H21F H 0.149891 0.335967 0.332264 0.031 Uiso 1 1 calc R U . . .
C205 C 0.4160(4) 0.3402(3) 0.2603(4) 0.0400(16) Uani 1 1 d . . . . .
H20I H 0.470130 0.316493 0.264488 0.048 Uiso 1 1 calc R U . . .
H20J H 0.369485 0.329545 0.208389 0.048 Uiso 1 1 calc R U . . .
C214 C 0.2728(3) 0.6413(3) 0.2440(2) 0.0191(10) Uani 1 1 d . . . . .
H21G H 0.218899 0.663939 0.223645 0.023 Uiso 1 1 calc R U . . .
H21H H 0.315979 0.642414 0.214897 0.023 Uiso 1 1 calc R U . . .
C216 C 0.1007(4) 0.4598(3) 0.1639(3) 0.0223(11) Uani 1 1 d . . . . .
H21I H 0.058984 0.464474 0.193495 0.027 Uiso 1 1 calc R U . . .
H21J H 0.051388 0.435858 0.113255 0.027 Uiso 1 1 calc R U . . .
C202 C 0.5798(4) 0.6285(3) 0.3300(3) 0.0235(11) Uani 1 1 d . . . . .
H20K H 0.634173 0.646086 0.311654 0.028 Uiso 1 1 calc R U . . .
H20L H 0.615404 0.628889 0.381456 0.028 Uiso 1 1 calc R U . . .
C215 C 0.1652(4) 0.5303(3) 0.1673(2) 0.0216(11) Uani 1 1 d . . . . .
H21K H 0.214441 0.525310 0.143884 0.026 Uiso 1 1 calc R U . . .
H21L H 0.118867 0.555171 0.140464 0.026 Uiso 1 1 calc R U . . .
C210 C 0.3543(4) 0.4798(3) 0.5032(3) 0.0257(12) Uani 1 1 d . . . . .
H21M H 0.426965 0.477449 0.523036 0.031 Uiso 1 1 calc R U . . .
H21N H 0.317482 0.460208 0.532547 0.031 Uiso 1 1 calc R U . . .
C203 C 0.5812(4) 0.5160(3) 0.2831(3) 0.0232(11) Uani 1 1 d . . . . .
H20M H 0.629935 0.517424 0.332100 0.028 Uiso 1 1 calc R U . . .
H20N H 0.623646 0.533905 0.256278 0.028 Uiso 1 1 calc R U . . .
C213 C 0.3417(3) 0.6805(3) 0.3220(2) 0.0200(11) Uani 1 1 d . . . . .
H21O H 0.369049 0.730734 0.324316 0.024 Uiso 1 1 calc R U . . .
H21P H 0.298113 0.676673 0.350893 0.024 Uiso 1 1 calc R U . . .
C208 C 0.4206(4) 0.6560(3) 0.4753(3) 0.0248(12) Uani 1 1 d . . . . .
H20O H 0.453625 0.683829 0.526384 0.030 Uiso 1 1 calc R U . . .
H20P H 0.347704 0.657749 0.454301 0.030 Uiso 1 1 calc R U . . .
C217 C 0.1102(4) 0.3544(3) 0.1965(3) 0.0243(11) Uani 1 1 d . . . . .
H21Q H 0.052418 0.328775 0.148992 0.029 Uiso 1 1 calc R U . . .
H21R H 0.079051 0.363409 0.232178 0.029 Uiso 1 1 calc R U . . .
C209 C 0.3566(4) 0.5537(3) 0.5074(3) 0.0248(12) Uani 1 1 d . . . . .
H20Q H 0.284138 0.555552 0.484010 0.030 Uiso 1 1 calc R U . . .
H20R H 0.385587 0.580152 0.558799 0.030 Uiso 1 1 calc R U . . .
N113 N 0.6886(3) 0.3448(2) 0.26621(18) 0.0139(8) Uani 1 1 d . . . . .
C164 C 1.0101(3) 0.2914(3) 0.8761(2) 0.0165(10) Uani 1 1 d . . . . .
C122 C 0.8936(3) 0.8238(3) 0.3289(2) 0.0163(10) Uani 1 1 d . . . . .
C120 C 0.9068(3) 0.6850(3) 0.4180(2) 0.0129(10) Uani 1 1 d . . . . .
C123 C 0.9447(3) 0.8837(3) 0.3878(2) 0.0192(11) Uani 1 1 d . . . . .
H123 H 0.970240 0.878207 0.435749 0.023 Uiso 1 1 calc R U . . .
N110 N 1.1395(3) 0.7946(2) 0.70011(18) 0.0132(8) Uani 1 1 d . . . . .
C158 C 0.9253(3) 0.2353(2) 0.7433(2) 0.0143(10) Uani 1 1 d . . . . .
C169 C 1.0275(3) 0.3577(3) 0.8623(2) 0.0161(10) Uani 1 1 d . . . . .
C111 C 1.3739(3) 0.9961(3) 0.8949(2) 0.0203(11) Uani 1 1 d . . . . .
H111 H 1.410032 1.018635 0.945082 0.024 Uiso 1 1 calc R U . . .
C167 C 1.1173(4) 0.4130(3) 0.9906(3) 0.0243(12) Uani 1 1 d . . . . .
H167 H 1.154450 0.454009 1.029437 0.029 Uiso 1 1 calc R U . . .
N104 N 0.9331(3) 0.4687(2) 0.60346(19) 0.0129(8) Uani 1 1 d . . . . .
H104 H 0.926387 0.495189 0.572743 0.015 Uiso 0.68(5) 1 calc R U P A 2
N108 N 0.8412(3) 0.3544(2) 0.51882(18) 0.0128(8) Uani 1 1 d . . . . .
N115 N 0.9045(3) 0.3073(2) 0.65920(19) 0.0130(8) Uani 1 1 d . . . . .
C133 C 0.7917(3) 0.7024(3) 0.2076(2) 0.0148(10) Uani 1 1 d . . . . .
C157 C 0.9409(3) 0.3038(2) 0.7291(2) 0.0139(10) Uani 1 1 d . . . . .
C137 C 0.8067(3) 0.4433(3) 0.3794(2) 0.0127(9) Uani 1 1 d . . . . .
C103 C 1.1877(3) 0.7806(3) 0.8227(2) 0.0148(10) Uani 1 1 d . . . . .
C132 C 0.7434(3) 0.6433(3) 0.1487(2) 0.0188(10) Uani 1 1 d . . . . .
H132 H 0.736337 0.597882 0.156921 0.023 Uiso 1 1 calc R U . . .
C113 C 1.3335(4) 1.0020(3) 0.7716(3) 0.0214(11) Uani 1 1 d . . . . .
H113 H 1.340818 1.027951 0.737528 0.026 Uiso 1 1 calc R U . . .
N103 N 0.8505(3) 0.4433(2) 0.45142(19) 0.0128(8) Uani 1 1 d . . . . .
H103 H 0.892489 0.480264 0.487210 0.015 Uiso 0.32(5) 1 calc R U P A 2
N101 N 0.9943(3) 0.6124(2) 0.61543(18) 0.0131(8) Uani 1 1 d . . . . .
H101 H 0.956199 0.575064 0.579203 0.016 Uiso 0.32(5) 1 calc R U P A 2
N114 N 0.6911(3) 0.2640(2) 0.37044(19) 0.0143(8) Uani 1 1 d . . . . .
C117 C 1.0888(3) 0.7272(3) 0.6810(2) 0.0134(9) Uani 1 1 d . . . . .
C153 C 0.7482(3) 0.3300(3) 0.3878(2) 0.0139(10) Uani 1 1 d . . . . .
C172 C 0.9823(3) 0.4929(2) 0.6778(2) 0.0126(9) Uani 1 1 d . . . . .
C134 C 0.8314(3) 0.6936(3) 0.2819(2) 0.0137(10) Uani 1 1 d . . . . .
C156 C 0.9231(3) 0.3720(3) 0.6513(2) 0.0132(10) Uani 1 1 d . . . . .
C152 C 0.6314(3) 0.2364(2) 0.2990(2) 0.0130(9) Uani 1 1 d . . . . .
C136 C 0.8554(3) 0.5636(2) 0.3899(2) 0.0128(9) Uani 1 1 d . . . . .
C121 C 0.8810(3) 0.7544(3) 0.3414(2) 0.0142(10) Uani 1 1 d . . . . .
C128 C 0.8035(3) 0.7696(3) 0.1962(2) 0.0169(10) Uani 1 1 d . . . . .
C160 C 0.8632(4) 0.1084(3) 0.6978(3) 0.0215(11) Uani 1 1 d . . . . .
H160 H 0.832290 0.067935 0.658221 0.026 Uiso 1 1 calc R U . . .
C144 C 0.4577(3) 0.1408(3) 0.0724(2) 0.0195(10) Uani 1 1 d . . . . .
H144 H 0.413840 0.093418 0.055790 0.023 Uiso 1 1 calc R U . . .
C140 C 0.5756(3) 0.2414(3) 0.1701(2) 0.0170(10) Uani 1 1 d . . . . .
N102 N 0.9048(3) 0.5876(2) 0.46388(18) 0.0113(8) Uani 1 1 d . . . . .
H102 H 0.913764 0.560814 0.494272 0.014 Uiso 0.68(5) 1 calc R U P A 2
N111 N 0.9186(3) 0.7496(2) 0.41100(19) 0.0147(8) Uani 1 1 d . . . . .
N106 N 0.9932(3) 0.7022(2) 0.54936(19) 0.0137(8) Uani 1 1 d . . . . .
N112 N 0.8170(3) 0.6280(2) 0.29053(19) 0.0136(8) Uani 1 1 d . . . . .
N107 N 0.8107(3) 0.4976(2) 0.35042(19) 0.0136(8) Uani 1 1 d . . . . .
N116 N 1.0122(3) 0.4302(2) 0.77776(19) 0.0134(8) Uani 1 1 d . . . . .
N105 N 1.0288(3) 0.5590(2) 0.71728(18) 0.0128(8) Uani 1 1 d . . . . .
C165 C 1.0466(4) 0.2876(3) 0.9490(3) 0.0246(11) Uani 1 1 d . . . . .
H165 H 1.034099 0.243180 0.959618 0.029 Uiso 1 1 calc R U . . .
N109 N 1.1390(3) 0.7109(2) 0.80199(18) 0.0139(8) Uani 1 1 d . . . . .
C154 C 0.8185(3) 0.3769(2) 0.4583(2) 0.0134(9) Uani 1 1 d . . . . .
C119 C 0.9378(3) 0.6591(3) 0.4835(2) 0.0136(10) Uani 1 1 d . . . . .
C170 C 0.9931(3) 0.3651(3) 0.7876(2) 0.0140(10) Uani 1 1 d . . . . .
C138 C 0.7435(3) 0.3714(2) 0.3371(2) 0.0122(9) Uani 1 1 d . . . . .
C118 C 1.0222(3) 0.6796(3) 0.6093(2) 0.0142(10) Uani 1 1 d . . . . .
C102 C 1.0918(3) 0.6850(3) 0.7304(2) 0.0142(10) Uani 1 1 d . . . . .
C155 C 0.8965(3) 0.3973(3) 0.5848(2) 0.0135(10) Uani 1 1 d . . . . .
C135 C 0.8560(3) 0.6247(3) 0.3593(2) 0.0150(10) Uani 1 1 d . . . . .
C171 C 0.9770(3) 0.4328(2) 0.7091(2) 0.0136(10) Uani 1 1 d . . . . .
C101 C 1.0351(3) 0.6126(2) 0.6871(2) 0.0127(9) Uani 1 1 d . . . . .
C146 C 0.5009(3) 0.1331(3) 0.2012(2) 0.0170(10) Uani 1 1 d . . . . .
C145 C 0.5112(3) 0.1710(3) 0.1475(2) 0.0164(10) Uani 1 1 d . . . . .
C110 C 1.3111(3) 0.9264(3) 0.8738(2) 0.0163(10) Uani 1 1 d . . . . .
C115 C 1.2584(3) 0.8945(3) 0.7981(2) 0.0158(10) Uani 1 1 d . . . . .
C112 C 1.3852(4) 1.0331(3) 0.8460(3) 0.0243(11) Uani 1 1 d . . . . .
H112 H 1.428768 1.080569 0.862638 0.029 Uiso 1 1 calc R U . . .
C116 C 1.1938(3) 0.8218(2) 0.7727(2) 0.0144(10) Uani 1 1 d . . . . .
C159 C 0.8794(3) 0.1746(3) 0.6858(2) 0.0197(11) Uani 1 1 d . . . . .
H159 H 0.858879 0.179080 0.637433 0.024 Uiso 1 1 calc R U . . .
C127 C 0.8547(3) 0.8325(3) 0.2575(2) 0.0173(10) Uani 1 1 d . . . . .
C114 C 1.2717(3) 0.9331(3) 0.7488(2) 0.0183(10) Uani 1 1 d . . . . .
H114 H 1.237173 0.911254 0.698326 0.022 Uiso 1 1 calc R U . . .
C139 C 0.6347(3) 0.2754(3) 0.2469(2) 0.0139(9) Uani 1 1 d . . . . .
C163 C 0.9574(3) 0.2282(3) 0.8152(2) 0.0163(10) Uani 1 1 d . . . . .
C151 C 0.5607(3) 0.1642(3) 0.2755(2) 0.0173(10) Uani 1 1 d . . . . .
C168 C 1.0805(4) 0.4185(3) 0.9200(2) 0.0188(10) Uani 1 1 d . . . . .
H168 H 1.090839 0.463415 0.910322 0.023 Uiso 1 1 calc R U . . .
C109 C 1.2967(3) 0.8860(3) 0.9253(2) 0.0181(10) Uani 1 1 d . . . . .
C162 C 0.9391(4) 0.1606(3) 0.8260(3) 0.0218(11) Uani 1 1 d . . . . .
H162 H 0.959134 0.155113 0.874038 0.026 Uiso 1 1 calc R U . . .
C141 C 0.5841(3) 0.2784(3) 0.1181(2) 0.0193(10) Uani 1 1 d . . . . .
H141 H 0.627004 0.325912 0.133720 0.023 Uiso 1 1 calc R U . . .
C131 C 0.7059(4) 0.6503(3) 0.0786(2) 0.0232(11) Uani 1 1 d . . . . .
H131 H 0.673337 0.610005 0.038772 0.028 Uiso 1 1 calc R U . . .
C130 C 0.7159(4) 0.7161(3) 0.0667(2) 0.0213(11) Uani 1 1 d . . . . .
H130 H 0.689017 0.720870 0.018519 0.026 Uiso 1 1 calc R U . . .
C149 C 0.4846(4) 0.0611(3) 0.3069(3) 0.0213(11) Uani 1 1 d . . . . .
H149 H 0.479157 0.036899 0.342564 0.026 Uiso 1 1 calc R U . . .
C124 C 0.9580(4) 0.9494(3) 0.3772(3) 0.0229(11) Uani 1 1 d . . . . .
H124 H 0.994956 0.989172 0.417448 0.028 Uiso 1 1 calc R U . . .
C108 C 1.3424(4) 0.9156(3) 1.0005(2) 0.0201(11) Uani 1 1 d . . . . .
H108 H 1.386356 0.962947 1.019073 0.024 Uiso 1 1 calc R U . . .
C125 C 0.9175(4) 0.9585(3) 0.3074(3) 0.0232(11) Uani 1 1 d . . . . .
H125 H 0.924285 1.004279 0.300136 0.028 Uiso 1 1 calc R U . . .
C129 C 0.7644(3) 0.7754(3) 0.1239(2) 0.0196(11) Uani 1 1 d . . . . .
H129 H 0.771545 0.820367 0.114615 0.024 Uiso 1 1 calc R U . . .
C147 C 0.4322(3) 0.0640(3) 0.1820(3) 0.0210(11) Uani 1 1 d . . . . .
H147 H 0.390402 0.041565 0.132257 0.025 Uiso 1 1 calc R U . . .
C126 C 0.8674(4) 0.9004(3) 0.2487(3) 0.0216(11) Uani 1 1 d . . . . .
H126 H 0.841002 0.906965 0.201261 0.026 Uiso 1 1 calc R U . . .
C150 C 0.5514(3) 0.1278(3) 0.3273(2) 0.0198(11) Uani 1 1 d . . . . .
H150 H 0.591917 0.149828 0.377242 0.024 Uiso 1 1 calc R U . . .
C148 C 0.4242(4) 0.0283(3) 0.2334(3) 0.0237(11) Uani 1 1 d . . . . .
H148 H 0.378041 -0.018241 0.218975 0.028 Uiso 1 1 calc R U . . .
C105 C 1.2179(4) 0.7764(3) 0.9489(2) 0.0211(11) Uani 1 1 d . . . . .
H105 H 1.175792 0.728642 0.931421 0.025 Uiso 1 1 calc R U . . .
C161 C 0.8928(4) 0.1019(3) 0.7686(3) 0.0238(11) Uani 1 1 d . . . . .
H161 H 0.881065 0.056684 0.777368 0.029 Uiso 1 1 calc R U . . .
C107 C 1.3245(4) 0.8772(3) 1.0480(3) 0.0261(12) Uani 1 1 d . . . . .
H107 H 1.355743 0.898417 1.098628 0.031 Uiso 1 1 calc R U . . .
C143 C 0.4671(4) 0.1776(3) 0.0224(2) 0.0232(11) Uani 1 1 d . . . . .
H143 H 0.429511 0.155624 -0.027882 0.028 Uiso 1 1 calc R U . . .
C166 C 1.1000(4) 0.3473(3) 1.0047(3) 0.0266(12) Uani 1 1 d . . . . .
H166 H 1.125226 0.343673 1.053317 0.032 Uiso 1 1 calc R U . . .
C142 C 0.5311(4) 0.2468(3) 0.0449(2) 0.0217(11) Uani 1 1 d . . . . .
H142 H 0.538419 0.272028 0.010362 0.026 Uiso 1 1 calc R U . . .
C106 C 1.2613(4) 0.8081(3) 1.0222(3) 0.0244(11) Uani 1 1 d . . . . .
H106 H 1.247667 0.782318 1.055015 0.029 Uiso 1 1 calc R U . . .
C104 C 1.2360(3) 0.8147(3) 0.8999(2) 0.0165(10) Uani 1 1 d . . . . .
C1D C 0.4998(4) 0.8058(3) 0.2297(3) 0.0255(12) Uani 1 1 d . . . . .
Cl2D Cl 0.68341(10) 0.86480(8) 0.34707(7) 0.0337(3) Uani 1 1 d . . . . .
Cl1D Cl 0.56927(11) 0.76880(8) 0.18869(8) 0.0370(3) Uani 1 1 d . . . . .
C5D C 0.3362(4) 0.8221(3) 0.2245(3) 0.0336(14) Uani 1 1 d . . . . .
H5D H 0.262813 0.812540 0.199109 0.040 Uiso 1 1 calc R U . . .
C3D C 0.4948(4) 0.8803(3) 0.3309(3) 0.0317(13) Uani 1 1 d . . . . .
H3D H 0.529551 0.910474 0.378402 0.038 Uiso 1 1 calc R U . . .
C6D C 0.3927(4) 0.7907(3) 0.1928(3) 0.0327(13) Uani 1 1 d . . . . .
H6D H 0.357661 0.759105 0.146019 0.039 Uiso 1 1 calc R U . . .
C4D C 0.3877(5) 0.8671(3) 0.2931(3) 0.0382(15) Uani 1 1 d . . . . .
H4D H 0.349629 0.889122 0.314545 0.046 Uiso 1 1 calc R U . . .
C2D C 0.5503(4) 0.8497(3) 0.2992(3) 0.0267(12) Uani 1 1 d . . . . .
Cl2C Cl 0.99180(10) 0.88900(8) 0.77430(7) 0.0328(3) Uani 1 1 d . . . . .
Cl1C Cl 0.76223(11) 0.89689(8) 0.74229(9) 0.0438(4) Uani 1 1 d . . . . .
C6C C 0.7282(4) 0.8571(3) 0.6016(3) 0.0394(15) Uani 1 1 d . . . . .
H6C H 0.659379 0.859902 0.591828 0.047 Uiso 1 1 calc R U . . .
C5C C 0.7566(4) 0.8369(3) 0.5449(3) 0.0424(16) Uani 1 1 d . . . . .
H5C H 0.707284 0.826365 0.496346 0.051 Uiso 1 1 calc R U . . .
C4C C 0.8564(4) 0.8320(3) 0.5585(3) 0.0332(13) Uani 1 1 d . . . . .
H4C H 0.875061 0.817561 0.519390 0.040 Uiso 1 1 calc R U . . .
C1C C 0.7993(4) 0.8730(3) 0.6717(3) 0.0300(13) Uani 1 1 d . . . . .
C2C C 0.9005(4) 0.8692(3) 0.6853(3) 0.0216(11) Uani 1 1 d . . . . .
C3C C 0.9285(4) 0.8482(3) 0.6289(3) 0.0239(11) Uani 1 1 d . . . . .
H3C H 0.997133 0.844960 0.638540 0.029 Uiso 1 1 calc R U . . .
Cl1E Cl 0.18034(10) 0.04985(7) -0.06173(7) 0.0278(3) Uani 1 1 d . . . . .
Cl2E Cl 0.23943(10) 0.17233(8) 0.07692(8) 0.0380(3) Uani 1 1 d . . . . .
C5E C -0.0984(4) 0.0457(3) -0.0583(3) 0.0289(13) Uani 1 1 d . . . . .
H5E H -0.169851 0.019487 -0.086699 0.035 Uiso 1 1 calc R U . . .
C4E C -0.0721(4) 0.0987(3) 0.0033(3) 0.0292(13) Uani 1 1 d . . . . .
H4E H -0.125506 0.107922 0.017397 0.035 Uiso 1 1 calc R U . . .
C6E C -0.0207(4) 0.0316(3) -0.0779(3) 0.0270(12) Uani 1 1 d . . . . .
H6E H -0.038596 -0.004872 -0.119543 0.032 Uiso 1 1 calc R U . . .
C3E C 0.0319(4) 0.1377(3) 0.0437(3) 0.0273(12) Uani 1 1 d . . . . .
H3E H 0.049644 0.174229 0.085288 0.033 Uiso 1 1 calc R U . . .
C1E C 0.0845(4) 0.0707(3) -0.0368(3) 0.0209(11) Uani 1 1 d . . . . .
C2E C 0.1102(4) 0.1237(3) 0.0240(3) 0.0234(11) Uani 1 1 d . . . . .
Cl2A Cl 0.62417(11) 0.15442(9) 0.53839(8) 0.0409(4) Uani 1 1 d . . . . .
Cl1A Cl 0.62896(11) -0.00218(9) 0.52649(9) 0.0460(4) Uani 1 1 d . . . . .
C6A C 0.7749(4) 0.0333(3) 0.4717(3) 0.0289(12) Uani 1 1 d . . . . .
H6A H 0.775759 -0.013765 0.467281 0.035 Uiso 1 1 calc R U . . .
C1A C 0.7098(4) 0.0563(3) 0.4999(3) 0.0269(12) Uani 1 1 d . . . . .
C2A C 0.7092(4) 0.1252(3) 0.5064(2) 0.0211(11) Uani 1 1 d . . . . .
C3A C 0.7779(4) 0.1718(3) 0.4873(3) 0.0259(12) Uani 1 1 d . . . . .
H3A H 0.780650 0.219627 0.494372 0.031 Uiso 1 1 calc R U . . .
C4A C 0.8413(4) 0.1485(3) 0.4583(2) 0.0273(13) Uani 1 1 d . . . . .
H4A H 0.886986 0.179857 0.444163 0.033 Uiso 1 1 calc R U . . .
C5A C 0.8387(4) 0.0795(3) 0.4499(3) 0.0303(13) Uani 1 1 d . . . . .
H5A H 0.881553 0.063299 0.428675 0.036 Uiso 1 1 calc R U . . .
Cl2B Cl 1.17944(10) 0.61646(8) 1.01464(8) 0.0338(3) Uani 1 1 d . . . . .
Cl1B Cl 1.39404(10) 0.58910(9) 1.10095(7) 0.0385(4) Uani 1 1 d . . . . .
C1B C 1.3458(4) 0.5772(3) 1.0073(3) 0.0259(12) Uani 1 1 d . . . . .
C3B C 1.2151(4) 0.5765(3) 0.8950(3) 0.0267(12) Uani 1 1 d . . . . .
H3B H 1.151595 0.585175 0.869206 0.032 Uiso 1 1 calc R U . . .
C4B C 1.2699(4) 0.5514(3) 0.8578(3) 0.0320(13) Uani 1 1 d . . . . .
H4B H 1.243162 0.540919 0.806423 0.038 Uiso 1 1 calc R U . . .
C6B C 1.4028(4) 0.5547(3) 0.9707(3) 0.0317(13) Uani 1 1 d . . . . .
H6B H 1.468188 0.548385 0.996783 0.038 Uiso 1 1 calc R U . . .
C5B C 1.3649(5) 0.5417(3) 0.8973(3) 0.0359(14) Uani 1 1 d . . . . .
H5B H 1.403907 0.525694 0.872347 0.043 Uiso 1 1 calc R U . . .
C2B C 1.2530(4) 0.5891(3) 0.9698(3) 0.0229(11) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K21 O206 2.869(3) . ?
K21 O201 2.832(3) . ?
K21 O203 2.965(3) . ?
K21 O205 2.805(3) . ?
K21 O204 2.817(4) . ?
K21 O202 2.860(4) . ?
K21 N201 3.009(4) . ?
K21 N202 2.999(5) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 N201 1.485(6) . ?
C201 C202 1.511(7) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C211 O204 1.416(7) . ?
C211 C212 1.497(7) . ?
C207 H20C 0.9900 . ?
C207 H20D 0.9900 . ?
C207 N201 1.472(6) . ?
C207 C208 1.502(7) . ?
C206 H20E 0.9900 . ?
C206 H20F 0.9900 . ?
C206 N202 1.476(6) . ?
C206 C205 1.514(8) . ?
O206 C216 1.432(6) . ?
O206 C217 1.422(6) . ?
O201 C202 1.420(6) . ?
O201 C203 1.432(6) . ?
O203 C208 1.422(6) . ?
O203 C209 1.428(6) . ?
O205 C214 1.431(6) . ?
O205 C215 1.428(5) . ?
O204 C210 1.418(6) . ?
O202 C204 1.422(6) . ?
O202 C205 1.424(7) . ?
C218 H21C 0.9900 . ?
C218 H21D 0.9900 . ?
C218 N202 1.473(7) . ?
C218 C217 1.492(7) . ?
N201 C213 1.473(6) . ?
N202 C212 1.476(6) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C204 C203 1.484(7) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C214 H21G 0.9900 . ?
C214 H21H 0.9900 . ?
C214 C213 1.513(6) . ?
C216 H21I 0.9900 . ?
C216 H21J 0.9900 . ?
C216 C215 1.487(7) . ?
C202 H20K 0.9900 . ?
C202 H20L 0.9900 . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C210 H21M 0.9900 . ?
C210 H21N 0.9900 . ?
C210 C209 1.483(8) . ?
C203 H20M 0.9900 . ?
C203 H20N 0.9900 . ?
C213 H21O 0.9900 . ?
C213 H21P 0.9900 . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C217 H21Q 0.9900 . ?
C217 H21R 0.9900 . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
N113 C138 1.330(5) . ?
N113 C139 1.359(6) . ?
C164 C169 1.401(7) . ?
C164 C165 1.411(6) . ?
C164 C163 1.474(7) . ?
C122 C123 1.409(6) . ?
C122 C121 1.451(7) . ?
C122 C127 1.419(6) . ?
C120 N111 1.318(6) . ?
C120 C119 1.471(6) . ?
C120 C135 1.412(6) . ?
C123 H123 0.9500 . ?
C123 C124 1.364(7) . ?
N110 C117 1.314(6) . ?
N110 C116 1.358(5) . ?
C158 C157 1.444(7) . ?
C158 C159 1.405(6) . ?
C158 C163 1.414(6) . ?
C169 C170 1.469(6) . ?
C169 C168 1.408(7) . ?
C111 H111 0.9500 . ?
C111 C110 1.395(7) . ?
C111 C112 1.364(7) . ?
C167 H167 0.9500 . ?
C167 C168 1.380(6) . ?
C167 C166 1.390(8) . ?
N104 H104 0.8800 . ?
N104 C172 1.378(5) . ?
N104 C155 1.363(6) . ?
N108 C154 1.339(5) . ?
N108 C155 1.331(5) . ?
N115 C157 1.354(5) . ?
N115 C156 1.324(6) . ?
C133 C132 1.399(6) . ?
C133 C134 1.476(6) . ?
C133 C128 1.400(7) . ?
C157 C170 1.422(6) . ?
C137 N103 1.379(5) . ?
C137 N107 1.325(6) . ?
C137 C138 1.466(6) . ?
C103 N109 1.350(6) . ?
C103 C116 1.422(6) . ?
C103 C104 1.457(6) . ?
C132 H132 0.9500 . ?
C132 C131 1.382(6) . ?
C113 H113 0.9500 . ?
C113 C112 1.397(7) . ?
C113 C114 1.375(7) . ?
N103 H103 0.8800 . ?
N103 C154 1.363(6) . ?
N101 H101 0.8800 . ?
N101 C118 1.365(6) . ?
N101 C101 1.370(5) . ?
N114 C153 1.314(6) . ?
N114 C152 1.352(5) . ?
C117 C118 1.466(6) . ?
C117 C102 1.411(6) . ?
C153 C154 1.454(6) . ?
C153 C138 1.420(6) . ?
C172 N105 1.332(6) . ?
C172 C171 1.460(7) . ?
C134 C121 1.427(6) . ?
C134 N112 1.346(6) . ?
C156 C155 1.478(6) . ?
C156 C171 1.410(6) . ?
C152 C139 1.420(6) . ?
C152 C151 1.468(7) . ?
C136 N102 1.372(5) . ?
C136 N107 1.330(6) . ?
C136 C135 1.469(7) . ?
C121 N111 1.357(5) . ?
C128 C127 1.473(7) . ?
C128 C129 1.416(6) . ?
C160 H160 0.9500 . ?
C160 C159 1.382(7) . ?
C160 C161 1.389(7) . ?
C144 H144 0.9500 . ?
C144 C145 1.408(6) . ?
C144 C143 1.374(7) . ?
C140 C145 1.411(7) . ?
C140 C139 1.457(6) . ?
C140 C141 1.407(7) . ?
N102 H102 0.8800 . ?
N102 C119 1.364(6) . ?
N106 C119 1.332(5) . ?
N106 C118 1.333(5) . ?
N112 C135 1.333(5) . ?
N116 C170 1.347(6) . ?
N116 C171 1.324(5) . ?
N105 C101 1.328(6) . ?
C165 H165 0.9500 . ?
C165 C166 1.375(7) . ?
N109 C102 1.331(5) . ?
C102 C101 1.466(7) . ?
C146 C145 1.455(7) . ?
C146 C151 1.407(6) . ?
C146 C147 1.415(7) . ?
C110 C115 1.424(6) . ?
C110 C109 1.462(7) . ?
C115 C116 1.449(7) . ?
C115 C114 1.397(7) . ?
C112 H112 0.9500 . ?
C159 H159 0.9500 . ?
C127 C126 1.395(7) . ?
C114 H114 0.9500 . ?
C163 C162 1.401(7) . ?
C151 C150 1.398(7) . ?
C168 H168 0.9500 . ?
C109 C108 1.406(6) . ?
C109 C104 1.411(7) . ?
C162 H162 0.9500 . ?
C162 C161 1.377(7) . ?
C141 H141 0.9500 . ?
C141 C142 1.380(6) . ?
C131 H131 0.9500 . ?
C131 C130 1.377(7) . ?
C130 H130 0.9500 . ?
C130 C129 1.382(7) . ?
C149 H149 0.9500 . ?
C149 C150 1.366(7) . ?
C149 C148 1.400(7) . ?
C124 H124 0.9500 . ?
C124 C125 1.395(7) . ?
C108 H108 0.9500 . ?
C108 C107 1.382(7) . ?
C125 H125 0.9500 . ?
C125 C126 1.383(7) . ?
C129 H129 0.9500 . ?
C147 H147 0.9500 . ?
C147 C148 1.379(7) . ?
C126 H126 0.9500 . ?
C150 H150 0.9500 . ?
C148 H148 0.9500 . ?
C105 H105 0.9500 . ?
C105 C106 1.381(6) . ?
C105 C104 1.405(7) . ?
C161 H161 0.9500 . ?
C107 H107 0.9500 . ?
C107 C106 1.384(7) . ?
C143 H143 0.9500 . ?
C143 C142 1.390(7) . ?
C166 H166 0.9500 . ?
C142 H142 0.9500 . ?
C106 H106 0.9500 . ?
C1D Cl1D 1.725(5) . ?
C1D C6D 1.383(7) . ?
C1D C2D 1.388(7) . ?
Cl2D C2D 1.735(5) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.395(8) . ?
C5D C4D 1.383(8) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.390(8) . ?
C3D C2D 1.375(7) . ?
C6D H6D 0.9500 . ?
C4D H4D 0.9500 . ?
Cl2C C2C 1.743(5) . ?
Cl1C C1C 1.735(5) . ?
C6C H6C 0.9500 . ?
C6C C5C 1.385(8) . ?
C6C C1C 1.369(8) . ?
C5C H5C 0.9500 . ?
C5C C4C 1.384(8) . ?
C4C H4C 0.9500 . ?
C4C C3C 1.378(7) . ?
C1C C2C 1.397(7) . ?
C2C C3C 1.381(7) . ?
C3C H3C 0.9500 . ?
Cl1E C1E 1.730(5) . ?
Cl2E C2E 1.728(5) . ?
C5E H5E 0.9500 . ?
C5E C4E 1.394(8) . ?
C5E C6E 1.374(7) . ?
C4E H4E 0.9500 . ?
C4E C3E 1.383(7) . ?
C6E H6E 0.9500 . ?
C6E C1E 1.398(7) . ?
C3E H3E 0.9500 . ?
C3E C2E 1.383(7) . ?
C1E C2E 1.387(7) . ?
Cl2A C2A 1.736(5) . ?
Cl1A C1A 1.737(5) . ?
C6A H6A 0.9500 . ?
C6A C1A 1.378(7) . ?
C6A C5A 1.381(8) . ?
C1A C2A 1.387(8) . ?
C2A C3A 1.394(7) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.370(7) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.376(8) . ?
C5A H5A 0.9500 . ?
Cl2B C2B 1.738(5) . ?
Cl1B C1B 1.743(5) . ?
C1B C6B 1.383(7) . ?
C1B C2B 1.381(7) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.387(7) . ?
C3B C2B 1.385(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.394(8) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.360(8) . ?
C5B H5B 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
O206 K21 O203 147.02(9) . . ?
O206 K21 N201 121.09(11) . . ?
O206 K21 N202 60.30(11) . . ?
O201 K21 O206 109.24(10) . . ?
O201 K21 O203 99.01(10) . . ?
O201 K21 O202 60.42(10) . . ?
O201 K21 N201 60.05(10) . . ?
O201 K21 N202 119.66(11) . . ?
O203 K21 N201 59.83(10) . . ?
O203 K21 N202 119.17(11) . . ?
O205 K21 O206 61.54(10) . . ?
O205 K21 O201 91.39(10) . . ?
O205 K21 O203 102.11(10) . . ?
O205 K21 O204 123.85(10) . . ?
O205 K21 O202 131.59(11) . . ?
O205 K21 N201 61.20(10) . . ?
O205 K21 N202 120.18(11) . . ?
O204 K21 O206 104.06(10) . . ?
O204 K21 O201 140.30(10) . . ?
O204 K21 O203 59.33(10) . . ?
O204 K21 O202 99.40(11) . . ?
O204 K21 N201 118.15(11) . . ?
O204 K21 N202 61.07(11) . . ?
O202 K21 O206 89.80(10) . . ?
O202 K21 O203 119.53(10) . . ?
O202 K21 N201 119.03(11) . . ?
O202 K21 N202 60.37(10) . . ?
N202 K21 N201 178.60(12) . . ?
H20A C201 H20B 107.7 . . ?
N201 C201 H20A 108.9 . . ?
N201 C201 H20B 108.9 . . ?
N201 C201 C202 113.3(4) . . ?
C202 C201 H20A 108.9 . . ?
C202 C201 H20B 108.9 . . ?
H21A C211 H21B 108.1 . . ?
O204 C211 H21A 109.6 . . ?
O204 C211 H21B 109.6 . . ?
O204 C211 C212 110.4(4) . . ?
C212 C211 H21A 109.6 . . ?
C212 C211 H21B 109.6 . . ?
H20C C207 H20D 107.6 . . ?
N201 C207 H20C 108.7 . . ?
N201 C207 H20D 108.7 . . ?
N201 C207 C208 114.3(4) . . ?
C208 C207 H20C 108.7 . . ?
C208 C207 H20D 108.7 . . ?
H20E C206 H20F 107.8 . . ?
N202 C206 H20E 108.9 . . ?
N202 C206 H20F 108.9 . . ?
N202 C206 C205 113.2(5) . . ?
C205 C206 H20E 108.9 . . ?
C205 C206 H20F 108.9 . . ?
C216 O206 K21 111.9(3) . . ?
C217 O206 K21 113.4(3) . . ?
C217 O206 C216 111.0(3) . . ?
C202 O201 K21 116.5(3) . . ?
C202 O201 C203 110.8(3) . . ?
C203 O201 K21 115.3(3) . . ?
C208 O203 K21 113.3(3) . . ?
C208 O203 C209 110.8(4) . . ?
C209 O203 K21 109.3(3) . . ?
C214 O205 K21 118.4(2) . . ?
C215 O205 K21 111.1(3) . . ?
C215 O205 C214 110.6(3) . . ?
C211 O204 K21 119.2(3) . . ?
C211 O204 C210 112.4(4) . . ?
C210 O204 K21 118.5(3) . . ?
C204 O202 K21 110.2(3) . . ?
C204 O202 C205 111.5(4) . . ?
C205 O202 K21 118.5(3) . . ?
H21C C218 H21D 107.7 . . ?
N202 C218 H21C 108.8 . . ?
N202 C218 H21D 108.8 . . ?
N202 C218 C217 113.7(4) . . ?
C217 C218 H21C 108.8 . . ?
C217 C218 H21D 108.8 . . ?
C201 N201 K21 110.6(3) . . ?
C207 N201 K21 110.9(3) . . ?
C207 N201 C201 108.4(4) . . ?
C207 N201 C213 110.0(4) . . ?
C213 N201 K21 107.0(3) . . ?
C213 N201 C201 110.0(4) . . ?
C206 N202 K21 108.1(3) . . ?
C206 N202 C212 110.6(4) . . ?
C218 N202 K21 110.8(3) . . ?
C218 N202 C206 110.8(4) . . ?
C218 N202 C212 109.2(4) . . ?
C212 N202 K21 107.3(3) . . ?
O202 C204 H20G 109.8 . . ?
O202 C204 H20H 109.8 . . ?
O202 C204 C203 109.4(4) . . ?
H20G C204 H20H 108.2 . . ?
C203 C204 H20G 109.8 . . ?
C203 C204 H20H 109.8 . . ?
C211 C212 H21E 108.4 . . ?
C211 C212 H21F 108.4 . . ?
N202 C212 C211 115.5(4) . . ?
N202 C212 H21E 108.4 . . ?
N202 C212 H21F 108.4 . . ?
H21E C212 H21F 107.5 . . ?
C206 C205 H20I 109.8 . . ?
C206 C205 H20J 109.8 . . ?
O202 C205 C206 109.3(5) . . ?
O202 C205 H20I 109.8 . . ?
O202 C205 H20J 109.8 . . ?
H20I C205 H20J 108.3 . . ?
O205 C214 H21G 109.8 . . ?
O205 C214 H21H 109.8 . . ?
O205 C214 C213 109.5(4) . . ?
H21G C214 H21H 108.2 . . ?
C213 C214 H21G 109.8 . . ?
C213 C214 H21H 109.8 . . ?
O206 C216 H21I 109.8 . . ?
O206 C216 H21J 109.8 . . ?
O206 C216 C215 109.5(4) . . ?
H21I C216 H21J 108.2 . . ?
C215 C216 H21I 109.8 . . ?
C215 C216 H21J 109.8 . . ?
C201 C202 H20K 109.9 . . ?
C201 C202 H20L 109.9 . . ?
O201 C202 C201 108.9(4) . . ?
O201 C202 H20K 109.9 . . ?
O201 C202 H20L 109.9 . . ?
H20K C202 H20L 108.3 . . ?
O205 C215 C216 110.4(4) . . ?
O205 C215 H21K 109.6 . . ?
O205 C215 H21L 109.6 . . ?
C216 C215 H21K 109.6 . . ?
C216 C215 H21L 109.6 . . ?
H21K C215 H21L 108.1 . . ?
O204 C210 H21M 109.7 . . ?
O204 C210 H21N 109.7 . . ?
O204 C210 C209 109.9(4) . . ?
H21M C210 H21N 108.2 . . ?
C209 C210 H21M 109.7 . . ?
C209 C210 H21N 109.7 . . ?
O201 C203 C204 109.9(4) . . ?
O201 C203 H20M 109.7 . . ?
O201 C203 H20N 109.7 . . ?
C204 C203 H20M 109.7 . . ?
C204 C203 H20N 109.7 . . ?
H20M C203 H20N 108.2 . . ?
N201 C213 C214 113.9(4) . . ?
N201 C213 H21O 108.8 . . ?
N201 C213 H21P 108.8 . . ?
C214 C213 H21O 108.8 . . ?
C214 C213 H21P 108.8 . . ?
H21O C213 H21P 107.7 . . ?
C207 C208 H20O 109.7 . . ?
C207 C208 H20P 109.7 . . ?
O203 C208 C207 109.6(4) . . ?
O203 C208 H20O 109.7 . . ?
O203 C208 H20P 109.7 . . ?
H20O C208 H20P 108.2 . . ?
O206 C217 C218 110.0(4) . . ?
O206 C217 H21Q 109.7 . . ?
O206 C217 H21R 109.7 . . ?
C218 C217 H21Q 109.7 . . ?
C218 C217 H21R 109.7 . . ?
H21Q C217 H21R 108.2 . . ?
O203 C209 C210 110.7(4) . . ?
O203 C209 H20Q 109.5 . . ?
O203 C209 H20R 109.5 . . ?
C210 C209 H20Q 109.5 . . ?
C210 C209 H20R 109.5 . . ?
H20Q C209 H20R 108.1 . . ?
C138 N113 C139 114.3(4) . . ?
C169 C164 C165 118.2(4) . . ?
C169 C164 C163 119.7(4) . . ?
C165 C164 C163 122.1(5) . . ?
C123 C122 C121 120.2(4) . . ?
C123 C122 C127 119.0(4) . . ?
C127 C122 C121 120.8(4) . . ?
N111 C120 C119 130.2(4) . . ?
N111 C120 C135 124.1(4) . . ?
C135 C120 C119 105.7(4) . . ?
C122 C123 H123 119.4 . . ?
C124 C123 C122 121.1(4) . . ?
C124 C123 H123 119.4 . . ?
C117 N110 C116 114.4(4) . . ?
C159 C158 C157 120.4(4) . . ?
C159 C158 C163 118.8(4) . . ?
C163 C158 C157 120.7(4) . . ?
C164 C169 C170 120.7(4) . . ?
C164 C169 C168 120.3(4) . . ?
C168 C169 C170 119.0(4) . . ?
C110 C111 H111 118.8 . . ?
C112 C111 H111 118.8 . . ?
C112 C111 C110 122.4(4) . . ?
C168 C167 H167 120.1 . . ?
C168 C167 C166 119.8(5) . . ?
C166 C167 H167 120.1 . . ?
C172 N104 H104 125.2 . . ?
C155 N104 H104 125.2 . . ?
C155 N104 C172 109.7(4) . . ?
C155 N108 C154 123.1(4) . . ?
C156 N115 C157 113.9(4) . . ?
C132 C133 C134 119.6(4) . . ?
C132 C133 C128 120.4(4) . . ?
C128 C133 C134 120.0(4) . . ?
N115 C157 C158 118.0(4) . . ?
N115 C157 C170 121.8(4) . . ?
C170 C157 C158 120.1(4) . . ?
N103 C137 C138 108.6(4) . . ?
N107 C137 N103 128.4(4) . . ?
N107 C137 C138 122.8(4) . . ?
N109 C103 C116 123.0(4) . . ?
N109 C103 C104 117.8(4) . . ?
C116 C103 C104 119.1(4) . . ?
C133 C132 H132 119.7 . . ?
C131 C132 C133 120.6(5) . . ?
C131 C132 H132 119.7 . . ?
C112 C113 H113 120.7 . . ?
C114 C113 H113 120.7 . . ?
C114 C113 C112 118.6(5) . . ?
C137 N103 H103 125.4 . . ?
C154 N103 C137 109.1(4) . . ?
C154 N103 H103 125.4 . . ?
C118 N101 H101 125.5 . . ?
C118 N101 C101 109.0(4) . . ?
C101 N101 H101 125.5 . . ?
C153 N114 C152 114.8(4) . . ?
N110 C117 C118 130.7(4) . . ?
N110 C117 C102 123.8(4) . . ?
C102 C117 C118 105.5(4) . . ?
N114 C153 C154 130.2(4) . . ?
N114 C153 C138 123.5(4) . . ?
C138 C153 C154 106.1(4) . . ?
N104 C172 C171 108.4(4) . . ?
N105 C172 N104 128.2(4) . . ?
N105 C172 C171 123.3(4) . . ?
C121 C134 C133 119.0(4) . . ?
N112 C134 C133 118.2(4) . . ?
N112 C134 C121 122.9(4) . . ?
N115 C156 C155 130.1(4) . . ?
N115 C156 C171 124.4(4) . . ?
C171 C156 C155 105.5(4) . . ?
N114 C152 C139 121.9(4) . . ?
N114 C152 C151 118.2(4) . . ?
C139 C152 C151 119.8(4) . . ?
N102 C136 C135 108.0(4) . . ?
N107 C136 N102 128.1(4) . . ?
N107 C136 C135 123.9(4) . . ?
C134 C121 C122 120.4(4) . . ?
N111 C121 C122 117.9(4) . . ?
N111 C121 C134 121.6(4) . . ?
C133 C128 C127 121.2(4) . . ?
C133 C128 C129 117.9(4) . . ?
C129 C128 C127 120.9(4) . . ?
C159 C160 H160 120.5 . . ?
C159 C160 C161 119.1(5) . . ?
C161 C160 H160 120.5 . . ?
C145 C144 H144 119.0 . . ?
C143 C144 H144 119.0 . . ?
C143 C144 C145 122.0(5) . . ?
C145 C140 C139 120.1(4) . . ?
C141 C140 C145 119.9(4) . . ?
C141 C140 C139 120.0(4) . . ?
C136 N102 H102 124.9 . . ?
C119 N102 C136 110.1(4) . . ?
C119 N102 H102 124.9 . . ?
C120 N111 C121 114.4(4) . . ?
C119 N106 C118 123.0(4) . . ?
C135 N112 C134 114.3(4) . . ?
C137 N107 C136 122.9(4) . . ?
C171 N116 C170 114.5(4) . . ?
C101 N105 C172 122.0(4) . . ?
C164 C165 H165 119.6 . . ?
C166 C165 C164 120.9(5) . . ?
C166 C165 H165 119.6 . . ?
C102 N109 C103 113.6(4) . . ?
N108 C154 N103 128.3(4) . . ?
N108 C154 C153 121.8(4) . . ?
N103 C154 C153 109.9(4) . . ?
N102 C119 C120 109.1(4) . . ?
N106 C119 C120 122.2(4) . . ?
N106 C119 N102 128.7(4) . . ?
C157 C170 C169 119.2(4) . . ?
N116 C170 C169 117.9(4) . . ?
N116 C170 C157 122.9(4) . . ?
N113 C138 C137 131.2(4) . . ?
N113 C138 C153 122.6(4) . . ?
C153 C138 C137 106.2(4) . . ?
N101 C118 C117 109.7(4) . . ?
N106 C118 N101 127.7(4) . . ?
N106 C118 C117 122.5(4) . . ?
C117 C102 C101 106.7(4) . . ?
N109 C102 C117 123.1(4) . . ?
N109 C102 C101 130.2(4) . . ?
N104 C155 C156 109.1(4) . . ?
N108 C155 N104 128.0(4) . . ?
N108 C155 C156 122.8(4) . . ?
C120 C135 C136 107.1(4) . . ?
N112 C135 C120 122.6(4) . . ?
N112 C135 C136 130.2(4) . . ?
C156 C171 C172 107.3(4) . . ?
N116 C171 C172 130.2(4) . . ?
N116 C171 C156 122.5(4) . . ?
N101 C101 C102 108.9(4) . . ?
N105 C101 N101 129.1(4) . . ?
N105 C101 C102 122.0(4) . . ?
C151 C146 C145 120.6(4) . . ?
C151 C146 C147 116.9(4) . . ?
C147 C146 C145 122.5(4) . . ?
C144 C145 C140 117.3(4) . . ?
C144 C145 C146 122.7(4) . . ?
C140 C145 C146 119.9(4) . . ?
C111 C110 C115 117.1(4) . . ?
C111 C110 C109 123.3(4) . . ?
C115 C110 C109 119.6(4) . . ?
C110 C115 C116 119.8(4) . . ?
C114 C115 C110 119.7(4) . . ?
C114 C115 C116 120.5(4) . . ?
C111 C112 C113 120.7(5) . . ?
C111 C112 H112 119.7 . . ?
C113 C112 H112 119.7 . . ?
N110 C116 C103 121.5(4) . . ?
N110 C116 C115 118.0(4) . . ?
C103 C116 C115 120.6(4) . . ?
C158 C159 H159 119.2 . . ?
C160 C159 C158 121.7(4) . . ?
C160 C159 H159 119.2 . . ?
C122 C127 C128 118.6(4) . . ?
C126 C127 C122 118.3(4) . . ?
C126 C127 C128 123.1(4) . . ?
C113 C114 C115 121.5(4) . . ?
C113 C114 H114 119.2 . . ?
C115 C114 H114 119.2 . . ?
N113 C139 C152 122.3(4) . . ?
N113 C139 C140 117.9(4) . . ?
C152 C139 C140 119.8(4) . . ?
C158 C163 C164 119.5(4) . . ?
C162 C163 C164 122.0(4) . . ?
C162 C163 C158 118.5(4) . . ?
C146 C151 C152 119.5(4) . . ?
C150 C151 C152 119.8(4) . . ?
C150 C151 C146 120.7(5) . . ?
C169 C168 H168 119.9 . . ?
C167 C168 C169 120.2(5) . . ?
C167 C168 H168 119.9 . . ?
C108 C109 C110 122.2(5) . . ?
C108 C109 C104 117.8(4) . . ?
C104 C109 C110 120.0(4) . . ?
C163 C162 H162 119.3 . . ?
C161 C162 C163 121.4(4) . . ?
C161 C162 H162 119.3 . . ?
C140 C141 H141 119.4 . . ?
C142 C141 C140 121.1(5) . . ?
C142 C141 H141 119.4 . . ?
C132 C131 H131 120.2 . . ?
C130 C131 C132 119.7(5) . . ?
C130 C131 H131 120.2 . . ?
C131 C130 H130 119.6 . . ?
C131 C130 C129 120.9(4) . . ?
C129 C130 H130 119.6 . . ?
C150 C149 H149 120.0 . . ?
C150 C149 C148 120.0(5) . . ?
C148 C149 H149 120.0 . . ?
C123 C124 H124 119.9 . . ?
C123 C124 C125 120.3(5) . . ?
C125 C124 H124 119.9 . . ?
C109 C108 H108 119.4 . . ?
C107 C108 C109 121.3(5) . . ?
C107 C108 H108 119.4 . . ?
C124 C125 H125 120.3 . . ?
C126 C125 C124 119.5(5) . . ?
C126 C125 H125 120.3 . . ?
C128 C129 H129 119.7 . . ?
C130 C129 C128 120.6(5) . . ?
C130 C129 H129 119.7 . . ?
C146 C147 H147 119.0 . . ?
C148 C147 C146 121.9(4) . . ?
C148 C147 H147 119.0 . . ?
C127 C126 H126 119.1 . . ?
C125 C126 C127 121.7(4) . . ?
C125 C126 H126 119.1 . . ?
C151 C150 H150 119.6 . . ?
C149 C150 C151 120.9(4) . . ?
C149 C150 H150 119.6 . . ?
C149 C148 H148 120.2 . . ?
C147 C148 C149 119.5(5) . . ?
C147 C148 H148 120.2 . . ?
C106 C105 H105 119.9 . . ?
C106 C105 C104 120.2(5) . . ?
C104 C105 H105 119.9 . . ?
C160 C161 H161 119.7 . . ?
C162 C161 C160 120.5(5) . . ?
C162 C161 H161 119.7 . . ?
C108 C107 H107 119.8 . . ?
C108 C107 C106 120.4(5) . . ?
C106 C107 H107 119.8 . . ?
C144 C143 H143 119.8 . . ?
C144 C143 C142 120.4(4) . . ?
C142 C143 H143 119.8 . . ?
C167 C166 H166 119.7 . . ?
C165 C166 C167 120.7(5) . . ?
C165 C166 H166 119.7 . . ?
C141 C142 C143 119.3(5) . . ?
C141 C142 H142 120.4 . . ?
C143 C142 H142 120.4 . . ?
C105 C106 C107 120.1(5) . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C109 C104 C103 120.5(4) . . ?
C105 C104 C103 119.3(4) . . ?
C105 C104 C109 120.2(4) . . ?
C6D C1D Cl1D 119.2(4) . . ?
C6D C1D C2D 120.1(5) . . ?
C2D C1D Cl1D 120.7(4) . . ?
C6D C5D H5D 120.2 . . ?
C4D C5D H5D 120.2 . . ?
C4D C5D C6D 119.7(5) . . ?
C4D C3D H3D 120.1 . . ?
C2D C3D H3D 120.1 . . ?
C2D C3D C4D 119.9(5) . . ?
C1D C6D C5D 119.7(5) . . ?
C1D C6D H6D 120.1 . . ?
C5D C6D H6D 120.1 . . ?
C5D C4D C3D 120.3(5) . . ?
C5D C4D H4D 119.9 . . ?
C3D C4D H4D 119.9 . . ?
C1D C2D Cl2D 119.9(4) . . ?
C3D C2D C1D 120.3(5) . . ?
C3D C2D Cl2D 119.8(4) . . ?
C5C C6C H6C 120.0 . . ?
C1C C6C H6C 120.0 . . ?
C1C C6C C5C 120.0(5) . . ?
C6C C5C H5C 119.7 . . ?
C4C C5C C6C 120.5(5) . . ?
C4C C5C H5C 119.7 . . ?
C5C C4C H4C 120.1 . . ?
C3C C4C C5C 119.8(5) . . ?
C3C C4C H4C 120.1 . . ?
C6C C1C Cl1C 119.6(4) . . ?
C6C C1C C2C 119.4(5) . . ?
C2C C1C Cl1C 121.0(4) . . ?
C1C C2C Cl2C 120.0(4) . . ?
C3C C2C Cl2C 119.4(4) . . ?
C3C C2C C1C 120.6(5) . . ?
C4C C3C C2C 119.6(5) . . ?
C4C C3C H3C 120.2 . . ?
C2C C3C H3C 120.2 . . ?
C4E C5E H5E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C6E C5E C4E 119.9(5) . . ?
C5E C4E H4E 120.0 . . ?
C3E C4E C5E 120.0(5) . . ?
C3E C4E H4E 120.0 . . ?
C5E C6E H6E 119.9 . . ?
C5E C6E C1E 120.2(5) . . ?
C1E C6E H6E 119.9 . . ?
C4E C3E H3E 119.9 . . ?
C4E C3E C2E 120.2(5) . . ?
C2E C3E H3E 119.9 . . ?
C6E C1E Cl1E 118.9(4) . . ?
C2E C1E Cl1E 121.4(4) . . ?
C2E C1E C6E 119.6(4) . . ?
C3E C2E Cl2E 119.0(4) . . ?
C3E C2E C1E 120.0(5) . . ?
C1E C2E Cl2E 121.0(4) . . ?
C1A C6A H6A 120.4 . . ?
C1A C6A C5A 119.2(5) . . ?
C5A C6A H6A 120.4 . . ?
C6A C1A Cl1A 119.0(4) . . ?
C6A C1A C2A 120.1(5) . . ?
C2A C1A Cl1A 120.9(4) . . ?
C1A C2A Cl2A 120.9(4) . . ?
C1A C2A C3A 119.7(5) . . ?
C3A C2A Cl2A 119.3(4) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 119.9(5) . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.2 . . ?
C3A C4A C5A 119.7(5) . . ?
C5A C4A H4A 120.2 . . ?
C6A C5A H5A 119.4 . . ?
C4A C5A C6A 121.2(5) . . ?
C4A C5A H5A 119.4 . . ?
C6B C1B Cl1B 118.2(4) . . ?
C2B C1B Cl1B 121.5(4) . . ?
C2B C1B C6B 120.3(5) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C2B C3B C4B 120.1(5) . . ?
C3B C4B H4B 120.6 . . ?
C3B C4B C5B 118.7(5) . . ?
C5B C4B H4B 120.6 . . ?
C1B C6B H6B 120.2 . . ?
C5B C6B C1B 119.7(5) . . ?
C5B C6B H6B 120.2 . . ?
C4B C5B H5B 119.3 . . ?
C6B C5B C4B 121.3(5) . . ?
C6B C5B H5B 119.3 . . ?
C1B C2B Cl2B 121.0(4) . . ?
C1B C2B C3B 119.9(5) . . ?
C3B C2B Cl2B 119.1(4) . . ?

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
K21 O206 C216 C215 45.3(4) . . . . ?
K21 O206 C217 C218 -56.9(4) . . . . ?
K21 O201 C202 C201 -55.4(4) . . . . ?
K21 O201 C203 C204 40.9(4) . . . . ?
K21 O203 C208 C207 -52.9(4) . . . . ?
K21 O203 C209 C210 53.6(4) . . . . ?
K21 O205 C214 C213 -44.9(4) . . . . ?
K21 O205 C215 C216 55.0(4) . . . . ?
K21 O204 C210 C209 42.4(4) . . . . ?
K21 O202 C204 C203 57.4(4) . . . . ?
K21 O202 C205 C206 -42.9(6) . . . . ?
K21 N201 C213 C214 -48.7(4) . . . . ?
K21 N202 C212 C211 -46.9(5) . . . . ?
C201 N201 C213 C214 71.5(5) . . . . ?
C211 O204 C210 C209 -172.1(4) . . . . ?
C207 N201 C213 C214 -169.2(4) . . . . ?
C206 N202 C212 C211 70.8(6) . . . . ?
O206 C216 C215 O205 -69.8(5) . . . . ?
O205 C214 C213 N201 65.1(5) . . . . ?
O204 C211 C212 N202 61.7(6) . . . . ?
O204 C210 C209 O203 -65.9(5) . . . . ?
O202 C204 C203 O201 -67.5(5) . . . . ?
C218 N202 C212 C211 -167.1(4) . . . . ?
N201 C201 C202 O201 63.6(5) . . . . ?
N201 C207 C208 O203 67.1(5) . . . . ?
N202 C206 C205 O202 64.9(7) . . . . ?
N202 C218 C217 O206 65.3(5) . . . . ?
C204 O202 C205 C206 -172.3(4) . . . . ?
C212 C211 O204 K21 -41.6(5) . . . . ?
C212 C211 O204 C210 173.2(4) . . . . ?
C205 C206 N202 K21 -51.0(6) . . . . ?
C205 C206 N202 C218 70.6(6) . . . . ?
C205 C206 N202 C212 -168.2(5) . . . . ?
C205 O202 C204 C203 -168.8(4) . . . . ?
C214 O205 C215 C216 -171.4(4) . . . . ?
C216 O206 C217 C218 176.1(4) . . . . ?
C202 C201 N201 K21 -38.7(4) . . . . ?
C202 C201 N201 C207 83.1(5) . . . . ?
C202 C201 N201 C213 -156.7(4) . . . . ?
C202 O201 C203 C204 175.9(4) . . . . ?
C215 O205 C214 C213 -174.6(3) . . . . ?
C203 O201 C202 C201 170.2(4) . . . . ?
C208 C207 N201 K21 -43.0(5) . . . . ?
C208 C207 N201 C201 -164.6(4) . . . . ?
C208 C207 N201 C213 75.2(5) . . . . ?
C208 O203 C209 C210 179.2(4) . . . . ?
C217 O206 C216 C215 173.1(4) . . . . ?
C217 C218 N202 K21 -37.6(5) . . . . ?
C217 C218 N202 C206 -157.6(4) . . . . ?
C217 C218 N202 C212 80.4(5) . . . . ?
C209 O203 C208 C207 -176.2(4) . . . . ?
C164 C169 C170 C157 0.5(6) . . . . ?
C164 C169 C170 N116 -180.0(4) . . . . ?
C164 C169 C168 C167 1.3(6) . . . . ?
C164 C165 C166 C167 1.4(7) . . . . ?
C164 C163 C162 C161 -177.9(4) . . . . ?
C122 C123 C124 C125 2.4(7) . . . . ?
C122 C121 N111 C120 -178.3(4) . . . . ?
C122 C127 C126 C125 0.7(7) . . . . ?
C123 C122 C121 C134 -178.6(4) . . . . ?
C123 C122 C121 N111 0.7(6) . . . . ?
C123 C122 C127 C128 178.7(4) . . . . ?
C123 C122 C127 C126 -0.9(6) . . . . ?
C123 C124 C125 C126 -2.6(7) . . . . ?
N110 C117 C118 N101 174.2(4) . . . . ?
N110 C117 C118 N106 -7.8(7) . . . . ?
N110 C117 C102 N109 6.2(6) . . . . ?
N110 C117 C102 C101 -173.9(4) . . . . ?
C158 C157 C170 C169 -2.1(6) . . . . ?
C158 C157 C170 N116 178.4(4) . . . . ?
C158 C163 C162 C161 1.2(7) . . . . ?
C169 C164 C165 C166 -1.5(7) . . . . ?
C169 C164 C163 C158 0.2(6) . . . . ?
C169 C164 C163 C162 179.2(4) . . . . ?
C111 C110 C115 C116 178.7(4) . . . . ?
C111 C110 C115 C114 0.4(6) . . . . ?
C111 C110 C109 C108 2.5(7) . . . . ?
C111 C110 C109 C104 -177.0(4) . . . . ?
N104 C172 N105 C101 -1.3(6) . . . . ?
N104 C172 C171 C156 -0.1(5) . . . . ?
N104 C172 C171 N116 -179.2(4) . . . . ?
N115 C157 C170 C169 177.9(4) . . . . ?
N115 C157 C170 N116 -1.6(6) . . . . ?
N115 C156 C155 N104 -179.1(4) . . . . ?
N115 C156 C155 N108 3.7(7) . . . . ?
N115 C156 C171 C172 179.2(4) . . . . ?
N115 C156 C171 N116 -1.6(6) . . . . ?
C133 C132 C131 C130 -0.2(7) . . . . ?
C133 C134 C121 C122 -1.0(6) . . . . ?
C133 C134 C121 N111 179.7(4) . . . . ?
C133 C134 N112 C135 179.4(4) . . . . ?
C133 C128 C127 C122 0.9(6) . . . . ?
C133 C128 C127 C126 -179.6(4) . . . . ?
C133 C128 C129 C130 0.3(6) . . . . ?
C157 C158 C159 C160 -179.8(4) . . . . ?
C157 C158 C163 C164 -1.9(6) . . . . ?
C157 C158 C163 C162 179.1(4) . . . . ?
C157 N115 C156 C155 179.8(4) . . . . ?
C157 N115 C156 C171 0.9(6) . . . . ?
C137 N103 C154 N108 -178.5(4) . . . . ?
C137 N103 C154 C153 -1.0(4) . . . . ?
C103 N109 C102 C117 -2.9(6) . . . . ?
C103 N109 C102 C101 177.2(4) . . . . ?
C132 C133 C134 C121 179.7(4) . . . . ?
C132 C133 C134 N112 -1.8(6) . . . . ?
C132 C133 C128 C127 -179.6(4) . . . . ?
C132 C133 C128 C129 0.5(6) . . . . ?
C132 C131 C130 C129 1.0(7) . . . . ?
N103 C137 N107 C136 -4.1(6) . . . . ?
N103 C137 C138 N113 -178.3(4) . . . . ?
N103 C137 C138 C153 2.8(4) . . . . ?
N114 C153 C154 N108 5.7(7) . . . . ?
N114 C153 C154 N103 -172.0(4) . . . . ?
N114 C153 C138 N113 -7.1(6) . . . . ?
N114 C153 C138 C137 172.0(4) . . . . ?
N114 C152 C139 N113 -7.6(6) . . . . ?
N114 C152 C139 C140 174.9(4) . . . . ?
N114 C152 C151 C146 -177.4(4) . . . . ?
N114 C152 C151 C150 4.4(6) . . . . ?
C117 N110 C116 C103 -4.7(6) . . . . ?
C117 N110 C116 C115 175.4(4) . . . . ?
C117 C102 C101 N101 -3.9(4) . . . . ?
C117 C102 C101 N105 175.9(4) . . . . ?
C153 N114 C152 C139 2.7(6) . . . . ?
C153 N114 C152 C151 -176.5(4) . . . . ?
C172 N104 C155 N108 177.0(4) . . . . ?
C172 N104 C155 C156 0.0(4) . . . . ?
C172 N105 C101 N101 3.4(7) . . . . ?
C172 N105 C101 C102 -176.3(4) . . . . ?
C134 C133 C132 C131 -179.9(4) . . . . ?
C134 C133 C128 C127 -0.3(6) . . . . ?
C134 C133 C128 C129 179.8(4) . . . . ?
C134 C121 N111 C120 1.1(5) . . . . ?
C134 N112 C135 C120 0.8(6) . . . . ?
C134 N112 C135 C136 179.8(4) . . . . ?
C156 N115 C157 C158 -179.4(4) . . . . ?
C156 N115 C157 C170 0.6(5) . . . . ?
C152 N114 C153 C154 178.1(4) . . . . ?
C152 N114 C153 C138 4.2(6) . . . . ?
C152 C151 C150 C149 178.7(4) . . . . ?
C136 N102 C119 C120 1.1(4) . . . . ?
C136 N102 C119 N106 -176.2(4) . . . . ?
C121 C122 C123 C124 179.5(4) . . . . ?
C121 C122 C127 C128 -1.5(6) . . . . ?
C121 C122 C127 C126 178.9(4) . . . . ?
C121 C134 N112 C135 -2.1(6) . . . . ?
C128 C133 C132 C131 -0.5(6) . . . . ?
C128 C133 C134 C121 0.3(6) . . . . ?
C128 C133 C134 N112 178.9(4) . . . . ?
C128 C127 C126 C125 -178.9(4) . . . . ?
C144 C143 C142 C141 -0.9(7) . . . . ?
C140 C141 C142 C143 1.1(7) . . . . ?
N102 C136 N107 C137 0.9(6) . . . . ?
N102 C136 C135 C120 -0.3(4) . . . . ?
N102 C136 C135 N112 -179.4(4) . . . . ?
N111 C120 C119 N102 177.2(4) . . . . ?
N111 C120 C119 N106 -5.3(7) . . . . ?
N111 C120 C135 C136 -177.7(4) . . . . ?
N111 C120 C135 N112 1.5(6) . . . . ?
N112 C134 C121 C122 -179.4(4) . . . . ?
N112 C134 C121 N111 1.2(6) . . . . ?
N107 C137 N103 C154 173.9(4) . . . . ?
N107 C137 C138 N113 6.4(7) . . . . ?
N107 C137 C138 C153 -172.5(4) . . . . ?
N107 C136 N102 C119 -178.3(4) . . . . ?
N107 C136 C135 C120 177.7(4) . . . . ?
N107 C136 C135 N112 -1.4(7) . . . . ?
N105 C172 C171 C156 -179.5(4) . . . . ?
N105 C172 C171 N116 1.5(7) . . . . ?
C165 C164 C169 C170 178.9(4) . . . . ?
C165 C164 C169 C168 0.2(6) . . . . ?
C165 C164 C163 C158 -178.1(4) . . . . ?
C165 C164 C163 C162 0.9(7) . . . . ?
N109 C103 C116 N110 8.1(6) . . . . ?
N109 C103 C116 C115 -172.0(4) . . . . ?
N109 C103 C104 C109 173.8(4) . . . . ?
N109 C103 C104 C105 -8.7(6) . . . . ?
N109 C102 C101 N101 176.1(4) . . . . ?
N109 C102 C101 N105 -4.2(7) . . . . ?
C154 N108 C155 N104 4.6(6) . . . . ?
C154 N108 C155 C156 -178.7(4) . . . . ?
C154 C153 C138 N113 177.7(4) . . . . ?
C154 C153 C138 C137 -3.2(4) . . . . ?
C119 C120 N111 C121 179.4(4) . . . . ?
C119 C120 C135 C136 0.9(4) . . . . ?
C119 C120 C135 N112 -179.9(4) . . . . ?
C119 N106 C118 N101 -6.3(7) . . . . ?
C119 N106 C118 C117 176.0(4) . . . . ?
C170 C169 C168 C167 -177.4(4) . . . . ?
C170 N116 C171 C172 179.5(4) . . . . ?
C170 N116 C171 C156 0.6(6) . . . . ?
C138 N113 C139 C152 4.6(6) . . . . ?
C138 N113 C139 C140 -177.8(4) . . . . ?
C138 C137 N103 C154 -1.1(4) . . . . ?
C138 C137 N107 C136 170.2(4) . . . . ?
C138 C153 C154 N108 -179.6(4) . . . . ?
C138 C153 C154 N103 2.7(5) . . . . ?
C118 N101 C101 N105 -178.7(4) . . . . ?
C118 N101 C101 C102 1.0(4) . . . . ?
C118 C117 C102 N109 -175.1(4) . . . . ?
C118 C117 C102 C101 4.9(4) . . . . ?
C118 N106 C119 C120 -179.8(4) . . . . ?
C118 N106 C119 N102 -2.9(7) . . . . ?
C102 C117 C118 N101 -4.5(4) . . . . ?
C102 C117 C118 N106 173.5(4) . . . . ?
C155 N104 C172 N105 179.4(4) . . . . ?
C155 N104 C172 C171 0.1(4) . . . . ?
C155 N108 C154 N103 4.2(7) . . . . ?
C155 N108 C154 C153 -173.0(4) . . . . ?
C155 C156 C171 C172 0.1(4) . . . . ?
C155 C156 C171 N116 179.2(4) . . . . ?
C135 C120 N111 C121 -2.4(6) . . . . ?
C135 C120 C119 N102 -1.2(4) . . . . ?
C135 C120 C119 N106 176.3(4) . . . . ?
C135 C136 N102 C119 -0.5(4) . . . . ?
C135 C136 N107 C137 -176.6(4) . . . . ?
C171 C172 N105 C101 178.0(4) . . . . ?
C171 C156 C155 N104 0.0(4) . . . . ?
C171 C156 C155 N108 -177.3(4) . . . . ?
C171 N116 C170 C169 -178.7(4) . . . . ?
C171 N116 C170 C157 0.9(6) . . . . ?
C101 N101 C118 C117 2.1(4) . . . . ?
C101 N101 C118 N106 -175.8(4) . . . . ?
C146 C151 C150 C149 0.5(7) . . . . ?
C146 C147 C148 C149 0.7(7) . . . . ?
C145 C144 C143 C142 0.4(7) . . . . ?
C145 C140 C139 N113 -174.6(4) . . . . ?
C145 C140 C139 C152 3.1(6) . . . . ?
C145 C140 C141 C142 -0.7(7) . . . . ?
C145 C146 C151 C152 2.0(6) . . . . ?
C145 C146 C151 C150 -179.8(4) . . . . ?
C145 C146 C147 C148 179.2(4) . . . . ?
C110 C111 C112 C113 0.0(7) . . . . ?
C110 C115 C116 N110 175.9(4) . . . . ?
C110 C115 C116 C103 -4.0(6) . . . . ?
C110 C115 C114 C113 -1.0(7) . . . . ?
C110 C109 C108 C107 177.5(4) . . . . ?
C110 C109 C104 C103 0.3(6) . . . . ?
C110 C109 C104 C105 -177.1(4) . . . . ?
C115 C110 C109 C108 -176.7(4) . . . . ?
C115 C110 C109 C104 3.8(6) . . . . ?
C112 C111 C110 C115 0.1(7) . . . . ?
C112 C111 C110 C109 -179.2(4) . . . . ?
C112 C113 C114 C115 1.1(7) . . . . ?
C116 N110 C117 C118 179.7(4) . . . . ?
C116 N110 C117 C102 -1.9(6) . . . . ?
C116 C103 N109 C102 -3.8(6) . . . . ?
C116 C103 C104 C109 -6.2(6) . . . . ?
C116 C103 C104 C105 171.2(4) . . . . ?
C116 C115 C114 C113 -179.4(4) . . . . ?
C159 C158 C157 N115 3.7(6) . . . . ?
C159 C158 C157 C170 -176.2(4) . . . . ?
C159 C158 C163 C164 177.2(4) . . . . ?
C159 C158 C163 C162 -1.8(6) . . . . ?
C159 C160 C161 C162 -1.0(7) . . . . ?
C127 C122 C123 C124 -0.7(6) . . . . ?
C127 C122 C121 C134 1.6(6) . . . . ?
C127 C122 C121 N111 -179.0(4) . . . . ?
C127 C128 C129 C130 -179.6(4) . . . . ?
C114 C113 C112 C111 -0.6(7) . . . . ?
C114 C115 C116 N110 -5.8(6) . . . . ?
C114 C115 C116 C103 174.3(4) . . . . ?
C139 N113 C138 C137 -176.6(4) . . . . ?
C139 N113 C138 C153 2.2(6) . . . . ?
C139 C152 C151 C146 3.3(6) . . . . ?
C139 C152 C151 C150 -174.9(4) . . . . ?
C139 C140 C145 C144 -178.7(4) . . . . ?
C139 C140 C145 C146 2.2(6) . . . . ?
C139 C140 C141 C142 178.2(4) . . . . ?
C163 C164 C169 C170 0.5(6) . . . . ?
C163 C164 C169 C168 -178.2(4) . . . . ?
C163 C164 C165 C166 176.9(4) . . . . ?
C163 C158 C157 N115 -177.2(4) . . . . ?
C163 C158 C157 C170 2.8(6) . . . . ?
C163 C158 C159 C160 1.1(6) . . . . ?
C163 C162 C161 C160 0.3(7) . . . . ?
C151 C152 C139 N113 171.7(4) . . . . ?
C151 C152 C139 C140 -5.8(6) . . . . ?
C151 C146 C145 C144 176.2(4) . . . . ?
C151 C146 C145 C140 -4.7(6) . . . . ?
C151 C146 C147 C148 -0.4(7) . . . . ?
C168 C169 C170 C157 179.2(4) . . . . ?
C168 C169 C170 N116 -1.3(6) . . . . ?
C168 C167 C166 C165 0.2(7) . . . . ?
C109 C110 C115 C116 -2.0(6) . . . . ?
C109 C110 C115 C114 179.7(4) . . . . ?
C109 C108 C107 C106 0.5(7) . . . . ?
C141 C140 C145 C144 0.1(6) . . . . ?
C141 C140 C145 C146 -179.0(4) . . . . ?
C141 C140 C139 N113 6.6(6) . . . . ?
C141 C140 C139 C152 -175.7(4) . . . . ?
C131 C130 C129 C128 -1.0(7) . . . . ?
C124 C125 C126 C127 1.0(7) . . . . ?
C108 C109 C104 C103 -179.2(4) . . . . ?
C108 C109 C104 C105 3.4(6) . . . . ?
C108 C107 C106 C105 1.8(7) . . . . ?
C129 C128 C127 C122 -179.2(4) . . . . ?
C129 C128 C127 C126 0.3(6) . . . . ?
C147 C146 C145 C144 -3.3(7) . . . . ?
C147 C146 C145 C140 175.7(4) . . . . ?
C147 C146 C151 C152 -178.4(4) . . . . ?
C147 C146 C151 C150 -0.2(6) . . . . ?
C150 C149 C148 C147 -0.4(7) . . . . ?
C148 C149 C150 C151 -0.2(7) . . . . ?
C161 C160 C159 C158 0.3(7) . . . . ?
C143 C144 C145 C140 0.0(7) . . . . ?
C143 C144 C145 C146 179.1(4) . . . . ?
C166 C167 C168 C169 -1.5(7) . . . . ?
C106 C105 C104 C103 -178.8(4) . . . . ?
C106 C105 C104 C109 -1.3(7) . . . . ?
C104 C103 N109 C102 176.1(4) . . . . ?
C104 C103 C116 N110 -171.8(4) . . . . ?
C104 C103 C116 C115 8.1(6) . . . . ?
C104 C109 C108 C107 -3.0(7) . . . . ?
C104 C105 C106 C107 -1.3(7) . . . . ?
Cl1D C1D C6D C5D -178.0(4) . . . . ?
Cl1D C1D C2D Cl2D -2.7(6) . . . . ?
Cl1D C1D C2D C3D 178.4(4) . . . . ?
C6D C1D C2D Cl2D 176.6(4) . . . . ?
C6D C1D C2D C3D -2.3(8) . . . . ?
C6D C5D C4D C3D -1.0(8) . . . . ?
C4D C5D C6D C1D -1.1(8) . . . . ?
C4D C3D C2D C1D 0.2(8) . . . . ?
C4D C3D C2D Cl2D -178.7(4) . . . . ?
C2D C1D C6D C5D 2.7(8) . . . . ?
C2D C3D C4D C5D 1.4(8) . . . . ?
Cl2C C2C C3C C4C 179.5(5) . . . . ?
Cl1C C1C C2C Cl2C -0.3(6) . . . . ?
Cl1C C1C C2C C3C 178.1(4) . . . . ?
C6C C5C C4C C3C -0.8(9) . . . . ?
C6C C1C C2C Cl2C -179.8(5) . . . . ?
C6C C1C C2C C3C -1.3(8) . . . . ?
C5C C6C C1C Cl1C -179.0(5) . . . . ?
C5C C6C C1C C2C 0.5(9) . . . . ?
C5C C4C C3C C2C 0.0(9) . . . . ?
C1C C6C C5C C4C 0.6(10) . . . . ?
C1C C2C C3C C4C 1.1(8) . . . . ?
Cl1E C1E C2E Cl2E 1.0(6) . . . . ?
Cl1E C1E C2E C3E -178.0(4) . . . . ?
C5E C4E C3E C2E -1.0(8) . . . . ?
C5E C6E C1E Cl1E 178.3(4) . . . . ?
C5E C6E C1E C2E 0.2(7) . . . . ?
C4E C5E C6E C1E -0.8(7) . . . . ?
C4E C3E C2E Cl2E -178.6(4) . . . . ?
C4E C3E C2E C1E 0.3(7) . . . . ?
C6E C5E C4E C3E 1.2(7) . . . . ?
C6E C1E C2E Cl2E 179.0(4) . . . . ?
C6E C1E C2E C3E 0.1(7) . . . . ?
Cl2A C2A C3A C4A -176.5(4) . . . . ?
Cl1A C1A C2A Cl2A -2.3(6) . . . . ?
Cl1A C1A C2A C3A 177.5(4) . . . . ?
C6A C1A C2A Cl2A 177.4(4) . . . . ?
C6A C1A C2A C3A -2.8(7) . . . . ?
C1A C6A C5A C4A 2.5(8) . . . . ?
C1A C2A C3A C4A 3.8(7) . . . . ?
C2A C3A C4A C5A -1.6(7) . . . . ?
C3A C4A C5A C6A -1.6(7) . . . . ?
C5A C6A C1A Cl1A 179.5(4) . . . . ?
C5A C6A C1A C2A -0.2(7) . . . . ?
Cl1B C1B C6B C5B 176.9(5) . . . . ?
Cl1B C1B C2B Cl2B -0.3(7) . . . . ?
Cl1B C1B C2B C3B -177.6(4) . . . . ?
C1B C6B C5B C4B 0.8(9) . . . . ?
C3B C4B C5B C6B 1.7(9) . . . . ?
C4B C3B C2B Cl2B -176.8(4) . . . . ?
C4B C3B C2B C1B 0.6(8) . . . . ?
C6B C1B C2B Cl2B 179.3(4) . . . . ?
C6B C1B C2B C3B 2.0(8) . . . . ?
C2B C1B C6B C5B -2.7(8) . . . . ?
C2B C3B C4B C5B -2.4(8) . . . . ?

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

data_exp_1942_int1
_database_code_depnum_ccdc_archive 'CCDC 2165063'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_audit_creation_date             2021-11-03
_chemical_oxdiff_formula         'C624  H0  N16  P16  Cl64  '
_diffrn_orient_matrix_UB_11      -0.0161078000
_diffrn_orient_matrix_UB_12      0.0181810000
_diffrn_orient_matrix_UB_13      0.0144482000
_diffrn_orient_matrix_UB_21      0.0156801000
_diffrn_orient_matrix_UB_22      -0.0179195000
_diffrn_orient_matrix_UB_23      0.0167123000
_diffrn_orient_matrix_UB_31      0.0242678000
_diffrn_orient_matrix_UB_32      0.0236698000
_diffrn_orient_matrix_UB_33      0.0015696000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;FinalCif V110 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C74.21 H57.81 Cl7.40 N9 P2'
_chemical_formula_moiety         '3.701(C6 H4 Cl2), C36 H30 N P2, C16 H13 N8'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_formula_weight         1399.94
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9059(13)
 0.0941(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 Cl72, C72, C71, Cl71
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C75 \\sim C33 \\sim C36 \\sim C71 \\sim C34 \\sim C72 \\sim C32 \\sim C76 \\sim
C35 \\sim C73 \\sim C74 \\sim C31: within 1.7A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 1.7A
C96 \\sim C86 \\sim C81 \\sim C91 \\sim C85 \\sim C92 \\sim C82 \\sim C93 \\sim
C83 \\sim C95 \\sim C84 \\sim C94: within 1.7A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 1.7A
Cl91 \\sim Cl92: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Cl81 \\sim Cl82: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Cl32 \\sim Cl31: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
5. Same fragment restrains
{Cl31, Cl32, C31, C32, C33, C34, C35, C36} sigma for 1-2: 0.001, 1-3: 0.001
as in
{Cl81, Cl82, C81, C82, C83, C84, C85, C86}
{Cl31, Cl32, C31, C32, C33, C34, C35, C36} sigma for 1-2: 0.001, 1-3: 0.001
as in
{Cl71, Cl72, C71, C72, C73, C74, C75, C76}
{Cl31, Cl32, C31, C32, C33, C34, C35, C36} sigma for 1-2: 0.001, 1-3: 0.001
as in
{Cl91, Cl92, C91, C92, C93, C94, C95, C96}
6. Others
 Sof(Cl81)=Sof(Cl82)=Sof(C81)=Sof(C82)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(H84)=
 Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86)=FVAR(1)
 Sof(Cl71)=Sof(Cl72)=Sof(C71)=Sof(C72)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74)=
 Sof(C75)=Sof(H75)=Sof(C76)=Sof(H76)=1-FVAR(2)
 Sof(Cl31)=Sof(Cl32)=Sof(C31)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=
 Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=FVAR(2)
 Sof(Cl91)=Sof(Cl92)=Sof(C91)=Sof(C92)=Sof(C93)=Sof(H93)=Sof(C94)=Sof(H94)=
 Sof(C95)=Sof(H95)=Sof(C96)=Sof(H96)=FVAR(3)
 Fixed Sof: H101(0.5) H103(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C44(H44), C45(H45), C46(H46), C51(H51), C52(H52), C61(H61),
 C62(H62), C202(H202), C203(H203), C204(H204), C205(H205), C206(H206),
 C208(H208), C209(H209), C210(H210), C211(H211), C212(H212), C214(H214),
 C215(H215), C216(H216), C217(H217), C218(H218), C220(H220), C221(H221),
 C222(H222), C223(H223), C224(H224), C226(H226), C227(H227), C228(H228),
 C229(H229), C230(H230), C232(H232), C233(H233), C234(H234), C235(H235),
 C236(H236), N101(H101), N103(H103), C33(H33), C34(H34), C35(H35), C36(H36),
 C83(H83), C84(H84), C85(H85), C86(H86), C73(H73), C74(H74), C75(H75), C76(H76),
  C93(H93), C94(H94), C95(H95), C96(H96)
7.b Idealised Me refined as rotating group:
 C113(H11A,H11B,H11C), C114(H11D,H11E,H11F), C115(H11G,H11H,H11I), C116(H11J,
 H11K,H11L)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.077
_oxdiff_exptl_absorpt_empirical_full_min 0.931
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.5316(10)
_cell_length_b                   20.3754(7)
_cell_length_c                   32.1634(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.265(4)
_cell_angle_gamma                90
_cell_volume                     14051.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    6462
_cell_measurement_theta_min      2.1930
_cell_measurement_theta_max      25.6990
_exptl_crystal_description       plate
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             5775
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_vrf_PLAT340_exp_1942_int1       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01023 Ang.  
RESPONSE: The crystals were weakly diffracting.
;
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.977
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      103(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  53.00   0.50   80.00    --  -10.83  19.00 -60.00  176
  2  ω    -51.00  40.50   0.50   80.00    --  -10.83  19.00-150.00  183
;
_diffrn_reflns_number            30927
_diffrn_reflns_av_unetI/netI     0.1569
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_theta_min         1.554
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       27
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             14463
_reflns_number_gt                7427
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component 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)+(0.1411P)²+42.1183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14463
_refine_ls_number_parameters     1008
_refine_ls_number_restraints     389
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.1047
_refine_ls_wR_factor_ref         0.3012
_refine_ls_wR_factor_gt          0.2479
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9059(13)
2 0.0941(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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0901
-1 1 0 0.0967
1 1 0 0.0870
-1 -1 0 0.1116
0 0 1 0.0295
0 0 -1 0.0279

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0003 -0.9997 0.0004 -0.0343 0.0336 0.0006
-1.0003 0.9997 -0.0004 0.0343 -0.0336 -0.0006
0.9996 0.9997 0.0026 0.0021 -0.0022 0.0479
-0.9996 -0.9997 -0.0026 -0.0021 0.0022 -0.0479
0.0001 -0.0003 0.9994 0.0144 0.0167 0.0016
-0.0001 0.0003 -0.9994 -0.0144 -0.0167 -0.0016

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
Cl41 Cl 0.30761(11) 0.23863(10) 0.63880(7) 0.0530(6) Uani 1 1 d . . . . .
Cl42 Cl 0.29890(13) 0.27587(12) 0.54283(7) 0.0673(7) Uani 1 1 d . . . . .
C41 C 0.3187(3) 0.3187(3) 0.6229(2) 0.0298(16) Uani 1 1 d . . . . .
C42 C 0.3145(3) 0.3345(3) 0.5815(2) 0.0313(17) Uani 1 1 d . . . . .
C43 C 0.3242(4) 0.3986(4) 0.5697(3) 0.043(2) Uani 1 1 d . . . . .
H43 H 0.322553 0.409462 0.540898 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3364(3) 0.4472(4) 0.5995(3) 0.042(2) Uani 1 1 d . . . . .
H44 H 0.342357 0.491463 0.591449 0.050 Uiso 1 1 calc R U . . .
C45 C 0.3398(4) 0.4300(4) 0.6411(3) 0.050(2) Uani 1 1 d . . . . .
H45 H 0.348256 0.462659 0.661896 0.060 Uiso 1 1 calc R U . . .
C46 C 0.3310(4) 0.3668(4) 0.6527(3) 0.047(2) Uani 1 1 d . . . . .
H46 H 0.333446 0.355619 0.681474 0.057 Uiso 1 1 calc R U . . .
Cl51 Cl 0.4925(3) 0.23721(16) 0.70162(12) 0.1355(17) Uani 1 1 d . . . . .
C51 C 0.4964(4) 0.4284(4) 0.7292(3) 0.056(3) Uani 1 1 d . . . . .
H51 H 0.494062 0.468749 0.714328 0.067 Uiso 1 1 calc R U . . .
C52 C 0.4921(5) 0.3692(5) 0.7075(3) 0.059(3) Uani 1 1 d . . . . .
H52 H 0.487219 0.369089 0.677805 0.071 Uiso 1 1 calc R U . . .
C53 C 0.4951(5) 0.3113(4) 0.7289(3) 0.055(2) Uani 1 1 d . . . . .
Cl61 Cl 0.5054(2) 0.05844(16) 0.29870(13) 0.1325(16) Uani 1 1 d . . . . .
C61 C 0.5027(4) 0.2482(4) 0.2717(3) 0.053(3) Uani 1 1 d . . . . .
H61 H 0.505155 0.288511 0.286593 0.064 Uiso 1 1 calc R U . . .
C62 C 0.5044(4) 0.1889(4) 0.2930(3) 0.052(2) Uani 1 1 d . . . . .
H62 H 0.506846 0.188363 0.322663 0.062 Uiso 1 1 calc R U . . .
C63 C 0.5027(4) 0.1321(4) 0.2713(3) 0.050(2) Uani 1 1 d . . . . .
P201 P 0.69725(8) 0.40359(8) 0.61838(5) 0.0201(4) Uani 1 1 d . . . . .
P202 P 0.77445(8) 0.28192(8) 0.61458(5) 0.0206(4) Uani 1 1 d . . . . .
N201 N 0.7350(2) 0.3445(2) 0.60152(16) 0.0199(12) Uani 1 1 d . . . . .
C201 C 0.6154(3) 0.3881(3) 0.6078(2) 0.0231(15) Uani 1 1 d . . . . .
C202 C 0.5937(3) 0.3241(3) 0.6017(2) 0.0269(16) Uani 1 1 d . . . . .
H202 H 0.622420 0.288756 0.601700 0.032 Uiso 1 1 calc R U . . .
C203 C 0.5302(3) 0.3120(3) 0.5955(2) 0.0333(18) Uani 1 1 d . . . . .
H203 H 0.515531 0.268256 0.591638 0.040 Uiso 1 1 calc R U . . .
C204 C 0.4882(3) 0.3631(4) 0.5949(2) 0.0328(17) Uani 1 1 d . . . . .
H204 H 0.444738 0.354473 0.590387 0.039 Uiso 1 1 calc R U . . .
C205 C 0.5091(3) 0.4267(3) 0.6009(2) 0.0296(17) Uani 1 1 d . . . . .
H205 H 0.479974 0.461722 0.600519 0.036 Uiso 1 1 calc R U . . .
C206 C 0.5721(3) 0.4396(3) 0.6075(2) 0.0274(16) Uani 1 1 d . . . . .
H206 H 0.586211 0.483508 0.611840 0.033 Uiso 1 1 calc R U . . .
C207 C 0.7166(3) 0.4762(3) 0.5910(2) 0.0221(14) Uani 1 1 d . . . . .
C208 C 0.7355(3) 0.4710(3) 0.5508(2) 0.0285(16) Uani 1 1 d . . . . .
H208 H 0.739346 0.429157 0.538276 0.034 Uiso 1 1 calc R U . . .
C209 C 0.7485(4) 0.5270(3) 0.5296(3) 0.0398(19) Uani 1 1 d . . . . .
H209 H 0.760080 0.523500 0.501870 0.048 Uiso 1 1 calc R U . . .
C210 C 0.7453(4) 0.5873(3) 0.5472(3) 0.040(2) Uani 1 1 d . . . . .
H210 H 0.755103 0.625241 0.531862 0.048 Uiso 1 1 calc R U . . .
C211 C 0.7279(3) 0.5938(3) 0.5873(3) 0.0359(18) Uani 1 1 d . . . . .
H211 H 0.726332 0.636124 0.599587 0.043 Uiso 1 1 calc R U . . .
C212 C 0.7128(3) 0.5389(3) 0.6097(2) 0.0291(16) Uani 1 1 d . . . . .
H212 H 0.700092 0.543137 0.637090 0.035 Uiso 1 1 calc R U . . .
C213 C 0.7129(3) 0.4182(3) 0.6728(2) 0.0231(15) Uani 1 1 d . . . . .
C214 C 0.6651(3) 0.4243(3) 0.6990(2) 0.0286(16) Uani 1 1 d . . . . .
H214 H 0.622843 0.422785 0.687536 0.034 Uiso 1 1 calc R U . . .
C215 C 0.6791(4) 0.4326(3) 0.7425(2) 0.0302(17) Uani 1 1 d . . . . .
H215 H 0.646687 0.437001 0.760421 0.036 Uiso 1 1 calc R U . . .
C216 C 0.7409(4) 0.4343(3) 0.7584(2) 0.0347(18) Uani 1 1 d . . . . .
H216 H 0.750748 0.438343 0.787689 0.042 Uiso 1 1 calc R U . . .
C217 C 0.7884(3) 0.4302(3) 0.7328(2) 0.0306(17) Uani 1 1 d . . . . .
H217 H 0.830613 0.432825 0.744252 0.037 Uiso 1 1 calc R U . . .
C218 C 0.7747(3) 0.4222(3) 0.6902(2) 0.0242(15) Uani 1 1 d . . . . .
H218 H 0.807667 0.419426 0.672550 0.029 Uiso 1 1 calc R U . . .
C219 C 0.7757(3) 0.2624(3) 0.6689(2) 0.0212(14) Uani 1 1 d . . . . .
C220 C 0.7187(3) 0.2580(3) 0.6870(2) 0.0242(15) Uani 1 1 d . . . . .
H220 H 0.680759 0.259392 0.669475 0.029 Uiso 1 1 calc R U . . .
C221 C 0.7166(3) 0.2519(3) 0.7292(2) 0.0288(16) Uani 1 1 d . . . . .
H221 H 0.677743 0.249793 0.740896 0.035 Uiso 1 1 calc R U . . .
C222 C 0.7720(4) 0.2487(3) 0.7545(2) 0.0317(17) Uani 1 1 d . . . . .
H222 H 0.771068 0.244762 0.783833 0.038 Uiso 1 1 calc R U . . .
C223 C 0.8285(3) 0.2510(3) 0.7378(2) 0.0299(16) Uani 1 1 d . . . . .
H223 H 0.866197 0.247305 0.755472 0.036 Uiso 1 1 calc R U . . .
C224 C 0.8305(3) 0.2589(3) 0.6949(2) 0.0281(16) Uani 1 1 d . . . . .
H224 H 0.869606 0.261907 0.683537 0.034 Uiso 1 1 calc R U . . .
C225 C 0.8532(3) 0.2955(3) 0.6026(2) 0.0224(15) Uani 1 1 d . . . . .
C226 C 0.8740(3) 0.3590(3) 0.5961(2) 0.0290(16) Uani 1 1 d . . . . .
H226 H 0.846143 0.395003 0.597282 0.035 Uiso 1 1 calc R U . . .
C227 C 0.9345(3) 0.3698(4) 0.5881(3) 0.040(2) Uani 1 1 d . . . . .
H227 H 0.948674 0.413317 0.584214 0.048 Uiso 1 1 calc R U . . .
C228 C 0.9756(3) 0.3173(4) 0.5855(3) 0.0387(19) Uani 1 1 d . . . . .
H228 H 1.017471 0.324878 0.579670 0.046 Uiso 1 1 calc R U . . .
C229 C 0.9549(3) 0.2547(4) 0.5915(3) 0.0390(19) Uani 1 1 d . . . . .
H229 H 0.982895 0.218996 0.589461 0.047 Uiso 1 1 calc R U . . .
C230 C 0.8940(3) 0.2420(3) 0.6004(2) 0.0284(16) Uani 1 1 d . . . . .
H230 H 0.880385 0.198382 0.604769 0.034 Uiso 1 1 calc R U . . .
C231 C 0.7438(3) 0.2130(3) 0.5849(2) 0.0212(14) Uani 1 1 d . . . . .
C232 C 0.7123(3) 0.2247(3) 0.5461(2) 0.0303(16) Uani 1 1 d . . . . .
H232 H 0.707578 0.268263 0.535744 0.036 Uiso 1 1 calc R U . . .
C233 C 0.6874(4) 0.1718(4) 0.5224(2) 0.0401(19) Uani 1 1 d . . . . .
H233 H 0.665904 0.179736 0.495705 0.048 Uiso 1 1 calc R U . . .
C234 C 0.6935(4) 0.1085(3) 0.5370(3) 0.0386(19) Uani 1 1 d . . . . .
H234 H 0.675592 0.072966 0.520937 0.046 Uiso 1 1 calc R U . . .
C235 C 0.7264(4) 0.0971(3) 0.5756(3) 0.040(2) Uani 1 1 d . . . . .
H235 H 0.731394 0.053488 0.585754 0.048 Uiso 1 1 calc R U . . .
C236 C 0.7518(3) 0.1489(3) 0.5995(2) 0.0275(16) Uani 1 1 d . . . . .
H236 H 0.774653 0.140689 0.625623 0.033 Uiso 1 1 calc R U . . .
N101 N 0.5940(2) 0.5913(3) 0.75185(17) 0.0246(12) Uani 1 1 d . . . . .
H101 H 0.553053 0.591209 0.751225 0.030 Uiso 0.5 1 calc R U P . .
N102 N 0.6055(3) 0.5946(2) 0.67739(18) 0.0251(13) Uani 1 1 d . . . . .
N103 N 0.4935(3) 0.5910(3) 0.68857(16) 0.0229(12) Uani 1 1 d . . . . .
H103 H 0.496120 0.590658 0.716033 0.027 Uiso 0.5 1 calc R U P . .
N104 N 0.3797(2) 0.5889(2) 0.67291(16) 0.0196(12) Uani 1 1 d . . . . .
N105 N 0.5511(3) 0.5952(3) 0.58678(17) 0.0256(13) Uani 1 1 d . . . . .
N106 N 0.4176(3) 0.5893(2) 0.58352(17) 0.0247(13) Uani 1 1 d . . . . .
N107 N 0.2480(3) 0.5898(2) 0.70094(19) 0.0275(13) Uani 1 1 d . . . . .
N108 N 0.2571(3) 0.5949(3) 0.79002(19) 0.0283(13) Uani 1 1 d . . . . .
C101 C 0.6268(3) 0.5930(3) 0.7164(2) 0.0213(14) Uani 1 1 d . . . . .
C102 C 0.5425(3) 0.5935(3) 0.6638(2) 0.0234(15) Uani 1 1 d . . . . .
C103 C 0.5203(3) 0.5930(3) 0.6214(2) 0.0225(14) Uani 1 1 d . . . . .
C104 C 0.5147(3) 0.5938(3) 0.5510(2) 0.0292(16) Uani 1 1 d . . . . .
C105 C 0.4479(3) 0.5918(3) 0.5493(2) 0.0292(16) Uani 1 1 d . . . . .
C106 C 0.4547(3) 0.5901(3) 0.61980(19) 0.0211(14) Uani 1 1 d . . . . .
C107 C 0.4398(3) 0.5891(3) 0.6620(2) 0.0239(15) Uani 1 1 d . . . . .
C108 C 0.3656(3) 0.5897(3) 0.7114(2) 0.0227(14) Uani 1 1 d . . . . .
C109 C 0.3024(3) 0.5906(3) 0.7245(2) 0.0221(14) Uani 1 1 d . . . . .
C110 C 0.1981(3) 0.5919(3) 0.7231(2) 0.0283(16) Uani 1 1 d . . . . .
C111 C 0.2022(3) 0.5935(3) 0.7669(2) 0.0266(15) Uani 1 1 d . . . . .
C112 C 0.3069(3) 0.5928(3) 0.7677(2) 0.0218(14) Uani 1 1 d . . . . .
C113 C 0.5471(3) 0.5965(4) 0.5116(2) 0.0405(19) Uani 1 1 d . . . . .
H11A H 0.534391 0.558836 0.493925 0.061 Uiso 1 1 calc R U . . .
H11B H 0.592370 0.595310 0.518652 0.061 Uiso 1 1 calc R U . . .
H11C H 0.535781 0.637262 0.496566 0.061 Uiso 1 1 calc R U . . .
C114 C 0.4083(4) 0.5937(4) 0.5079(2) 0.0398(19) Uani 1 1 d . . . . .
H11D H 0.416817 0.634327 0.493078 0.060 Uiso 1 1 calc R U . . .
H11E H 0.364078 0.592192 0.512799 0.060 Uiso 1 1 calc R U . . .
H11F H 0.418392 0.555883 0.490923 0.060 Uiso 1 1 calc R U . . .
C115 C 0.1354(3) 0.5921(4) 0.6971(2) 0.0371(18) Uani 1 1 d . . . . .
H11G H 0.111020 0.553841 0.704428 0.056 Uiso 1 1 calc R U . . .
H11H H 0.142050 0.590324 0.667428 0.056 Uiso 1 1 calc R U . . .
H11I H 0.112650 0.632318 0.702822 0.056 Uiso 1 1 calc R U . . .
C116 C 0.1454(3) 0.5952(4) 0.7901(3) 0.0365(18) Uani 1 1 d . . . . .
H11J H 0.121208 0.634804 0.782422 0.055 Uiso 1 1 calc R U . . .
H11K H 0.157746 0.595469 0.820184 0.055 Uiso 1 1 calc R U . . .
H11L H 0.119797 0.556282 0.782932 0.055 Uiso 1 1 calc R U . . .
Cl31 Cl 0.65810(12) 0.89978(14) 0.54263(8) 0.0575(9) Uani 0.869(5) 1 d D . P A
1
Cl32 Cl 0.65863(13) 0.94810(10) 0.63615(8) 0.0549(9) Uani 0.869(5) 1 d D . P A
1
C31 C 0.6478(4) 0.8444(3) 0.5824(2) 0.0338(14) Uani 0.869(5) 1 d D U P A 1
C32 C 0.6471(4) 0.8668(3) 0.6223(2) 0.0350(14) Uani 0.869(5) 1 d D U P A 1
C33 C 0.6376(4) 0.8221(3) 0.6544(2) 0.0390(15) Uani 0.869(5) 1 d D U P A 1
H33 H 0.637898 0.836766 0.682416 0.047 Uiso 0.869(5) 1 calc R U P A 1
C34 C 0.6277(4) 0.7565(3) 0.6447(2) 0.0387(15) Uani 0.869(5) 1 d D U P A 1
H34 H 0.620233 0.726213 0.666123 0.046 Uiso 0.869(5) 1 calc R U P A 1
C35 C 0.6286(5) 0.7352(4) 0.6045(2) 0.0384(14) Uani 0.869(5) 1 d D U P A 1
H35 H 0.621629 0.690164 0.598084 0.046 Uiso 0.869(5) 1 calc R U P A 1
C36 C 0.6397(4) 0.7790(3) 0.5729(2) 0.0382(14) Uani 0.869(5) 1 d D U P A 1
H36 H 0.641641 0.763954 0.545146 0.046 Uiso 0.869(5) 1 calc R U P A 1
Cl81 Cl 0.5368(3) 0.0157(3) 0.5561(3) 0.118(4) Uani 0.418(6) 1 d D . P B 1
Cl82 Cl 0.4244(4) 0.0489(3) 0.6094(3) 0.132(5) Uani 0.418(6) 1 d D . P B 1
C81 C 0.4979(4) 0.0902(4) 0.5499(3) 0.056(3) Uani 0.418(6) 1 d D U P B 1
C82 C 0.4476(5) 0.1017(4) 0.5718(3) 0.054(3) Uani 0.418(6) 1 d D U P B 1
C83 C 0.4153(5) 0.1614(4) 0.5661(4) 0.053(3) Uani 0.418(6) 1 d D U P B 1
H83 H 0.382230 0.171609 0.582598 0.063 Uiso 0.418(6) 1 calc R U P B 1
C84 C 0.4320(6) 0.2051(5) 0.5361(4) 0.054(3) Uani 0.418(6) 1 d D U P B 1
H84 H 0.408472 0.244060 0.530647 0.065 Uiso 0.418(6) 1 calc R U P B 1
C85 C 0.4823(6) 0.1924(5) 0.5144(5) 0.056(3) Uani 0.418(6) 1 d D U P B 1
H85 H 0.495715 0.224216 0.495580 0.067 Uiso 0.418(6) 1 calc R U P B 1
C86 C 0.5140(5) 0.1332(5) 0.5197(4) 0.057(3) Uani 0.418(6) 1 d D U P B 1
H86 H 0.546423 0.122532 0.502750 0.069 Uiso 0.418(6) 1 calc R U P B 1
Cl71 Cl 0.6570(11) 0.9458(4) 0.5787(4) 0.097(10) Uani 0.131(5) 1 d D U P A 2
Cl72 Cl 0.6267(13) 0.9077(6) 0.6701(4) 0.130(13) Uani 0.131(5) 1 d D U P A 2
C71 C 0.6487(12) 0.8643(4) 0.5927(3) 0.0355(18) Uani 0.131(5) 1 d D U P A 2
C72 C 0.6398(12) 0.8492(4) 0.6331(3) 0.0368(17) Uani 0.131(5) 1 d D U P A 2
C73 C 0.6348(19) 0.7830(5) 0.6446(4) 0.0383(17) Uani 0.131(5) 1 d D U P A 2
H73 H 0.632788 0.771375 0.672999 0.046 Uiso 0.131(5) 1 calc R U P A 2
C74 C 0.633(3) 0.7350(5) 0.6140(4) 0.0382(17) Uani 0.131(5) 1 d D U P A 2
H74 H 0.628947 0.690183 0.621511 0.046 Uiso 0.131(5) 1 calc R U P A 2
C75 C 0.636(2) 0.7518(5) 0.5732(4) 0.0377(19) Uani 0.131(5) 1 d D U P A 2
H75 H 0.632237 0.718958 0.552197 0.045 Uiso 0.131(5) 1 calc R U P A 2
C76 C 0.646(2) 0.8167(5) 0.5623(4) 0.0363(19) Uani 0.131(5) 1 d D U P A 2
H76 H 0.650904 0.828046 0.534095 0.044 Uiso 0.131(5) 1 calc R U P A 2
Cl91 Cl 0.5785(2) 0.1321(5) 0.5859(3) 0.086(4) Uani 0.283(5) 1 d D . P C 2
Cl92 Cl 0.4661(3) 0.1839(4) 0.5243(2) 0.062(3) Uani 0.283(5) 1 d D . P C 2
C91 C 0.5029(4) 0.1058(7) 0.5909(4) 0.054(3) Uani 0.283(5) 1 d D U P C 2
C92 C 0.4556(4) 0.1272(6) 0.5630(4) 0.054(3) Uani 0.283(5) 1 d D U P C 2
C93 C 0.3942(4) 0.1073(8) 0.5678(5) 0.054(3) Uani 0.283(5) 1 d D U P C 2
H93 H 0.360460 0.124151 0.549843 0.064 Uiso 0.283(5) 1 calc R U P C 2
C94 C 0.3834(4) 0.0630(9) 0.5989(5) 0.054(3) Uani 0.283(5) 1 d D U P C 2
H94 H 0.341965 0.050142 0.602825 0.065 Uiso 0.283(5) 1 calc R U P C 2
C95 C 0.4322(5) 0.0376(9) 0.6240(5) 0.054(4) Uani 0.283(5) 1 d D U P C 2
H95 H 0.424860 0.004329 0.643658 0.065 Uiso 0.283(5) 1 calc R U P C 2
C96 C 0.4925(4) 0.0600(8) 0.6208(4) 0.054(3) Uani 0.283(5) 1 d D U P C 2
H96 H 0.526148 0.043933 0.639201 0.065 Uiso 0.283(5) 1 calc R U P C 2


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
Cl41 C41 1.732(7) . ?
Cl42 C42 1.736(7) . ?
C41 C42 1.364(10) . ?
C41 C46 1.379(10) . ?
C42 C43 1.381(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.359(11) . ?
C46 H46 0.9500 . ?
Cl51 C53 1.745(9) . ?
C51 C51 1.335(18) 2_656 ?
C51 H51 0.9500 . ?
C51 C52 1.392(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.365(12) . ?
C53 C53 1.353(17) 2_656 ?
Cl61 C63 1.739(8) . ?
C61 C61 1.387(18) 2_655 ?
C61 H61 0.9500 . ?
C61 C62 1.389(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.350(12) . ?
C63 C63 1.366(17) 2_655 ?
P201 N201 1.576(5) . ?
P201 C201 1.792(7) . ?
P201 C207 1.790(6) . ?
P201 C213 1.778(7) . ?
P202 N201 1.568(5) . ?
P202 C219 1.789(7) . ?
P202 C225 1.794(7) . ?
P202 C231 1.790(6) . ?
C201 C202 1.393(9) . ?
C201 C206 1.404(9) . ?
C202 H202 0.9500 . ?
C202 C203 1.385(9) . ?
C203 H203 0.9500 . ?
C203 C204 1.377(10) . ?
C204 H204 0.9500 . ?
C204 C205 1.380(10) . ?
C205 H205 0.9500 . ?
C205 C206 1.379(9) . ?
C206 H206 0.9500 . ?
C207 C208 1.396(9) . ?
C207 C212 1.416(9) . ?
C208 H208 0.9500 . ?
C208 C209 1.372(10) . ?
C209 H209 0.9500 . ?
C209 C210 1.357(10) . ?
C210 H210 0.9500 . ?
C210 C211 1.383(11) . ?
C211 H211 0.9500 . ?
C211 C212 1.387(10) . ?
C212 H212 0.9500 . ?
C213 C214 1.394(9) . ?
C213 C218 1.397(9) . ?
C214 H214 0.9500 . ?
C214 C215 1.414(10) . ?
C215 H215 0.9500 . ?
C215 C216 1.381(10) . ?
C216 H216 0.9500 . ?
C216 C217 1.374(10) . ?
C217 H217 0.9500 . ?
C217 C218 1.384(10) . ?
C218 H218 0.9500 . ?
C219 C220 1.408(9) . ?
C219 C224 1.387(9) . ?
C220 H220 0.9500 . ?
C220 C221 1.367(9) . ?
C221 H221 0.9500 . ?
C221 C222 1.383(10) . ?
C222 H222 0.9500 . ?
C222 C223 1.375(10) . ?
C223 H223 0.9500 . ?
C223 C224 1.391(10) . ?
C224 H224 0.9500 . ?
C225 C226 1.391(9) . ?
C225 C230 1.407(9) . ?
C226 H226 0.9500 . ?
C226 C227 1.370(9) . ?
C227 H227 0.9500 . ?
C227 C228 1.395(10) . ?
C228 H228 0.9500 . ?
C228 C229 1.371(10) . ?
C229 H229 0.9500 . ?
C229 C230 1.392(10) . ?
C230 H230 0.9500 . ?
C231 C232 1.385(9) . ?
C231 C236 1.392(9) . ?
C232 H232 0.9500 . ?
C232 C233 1.399(10) . ?
C233 H233 0.9500 . ?
C233 C234 1.376(11) . ?
C234 H234 0.9500 . ?
C234 C235 1.391(11) . ?
C235 H235 0.9500 . ?
C235 C236 1.388(10) . ?
C236 H236 0.9500 . ?
N101 H101 0.8800 . ?
N101 C101 1.396(8) . ?
N101 C108 1.403(8) 2_656 ?
N102 C101 1.296(8) . ?
N102 C102 1.387(8) . ?
N103 H103 0.8800 . ?
N103 C102 1.378(8) . ?
N103 C107 1.375(8) . ?
N104 C107 1.372(8) . ?
N104 C108 1.301(8) . ?
N105 C103 1.348(8) . ?
N105 C104 1.332(9) . ?
N106 C105 1.331(9) . ?
N106 C106 1.352(8) . ?
N107 C109 1.336(8) . ?
N107 C110 1.343(9) . ?
N108 C111 1.339(9) . ?
N108 C112 1.345(8) . ?
C101 C112 1.472(9) 2_656 ?
C102 C103 1.405(9) . ?
C103 C106 1.410(9) . ?
C104 C105 1.435(10) . ?
C104 C113 1.503(10) . ?
C105 C114 1.514(10) . ?
C106 C107 1.422(9) . ?
C108 C109 1.461(9) . ?
C109 C112 1.384(9) . ?
C110 C111 1.402(10) . ?
C110 C115 1.522(10) . ?
C111 C116 1.491(10) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
Cl31 C31 1.735(6) . ?
Cl32 C32 1.728(6) . ?
C31 C32 1.365(8) . ?
C31 C36 1.374(9) . ?
C32 C33 1.404(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.366(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(9) . ?
C36 H36 0.9500 . ?
Cl81 C81 1.735(6) . ?
Cl82 C82 1.728(6) . ?
C81 C82 1.365(8) . ?
C81 C86 1.375(9) . ?
C82 C83 1.404(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.384(9) . ?
C84 H84 0.9500 . ?
C84 C85 1.366(10) . ?
C85 H85 0.9500 . ?
C85 C86 1.388(9) . ?
C86 H86 0.9500 . ?
Cl71 C71 1.735(6) . ?
Cl72 C72 1.728(6) . ?
C71 C72 1.366(8) . ?
C71 C76 1.374(9) . ?
C72 C73 1.404(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.384(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.366(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.388(9) . ?
C76 H76 0.9500 . ?
Cl91 C91 1.735(6) . ?
Cl92 C92 1.728(6) . ?
C91 C92 1.366(8) . ?
C91 C96 1.374(9) . ?
C92 C93 1.404(8) . ?
C93 H93 0.9500 . ?
C93 C94 1.384(9) . ?
C94 H94 0.9500 . ?
C94 C95 1.366(10) . ?
C95 H95 0.9500 . ?
C95 C96 1.389(9) . ?
C96 H96 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
C42 C41 Cl41 120.8(5) . . ?
C42 C41 C46 120.1(7) . . ?
C46 C41 Cl41 119.1(6) . . ?
C41 C42 Cl42 121.9(6) . . ?
C41 C42 C43 119.6(7) . . ?
C43 C42 Cl42 118.5(6) . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(8) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 118.6(7) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(8) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.3(8) . . ?
C45 C46 H46 119.8 . . ?
C51 C51 H51 120.0 2_656 . ?
C51 C51 C52 120.0(5) 2_656 . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.8(8) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 Cl51 119.7(7) . . ?
C53 C53 Cl51 120.0(3) 2_656 . ?
C53 C53 C52 120.2(6) 2_656 . ?
C61 C61 H61 120.2 2_655 . ?
C61 C61 C62 119.5(5) 2_655 . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 120.3 . . ?
C63 C62 C61 119.5(8) . . ?
C63 C62 H62 120.3 . . ?
C62 C63 Cl61 118.7(7) . . ?
C62 C63 C63 121.0(5) . 2_655 ?
C63 C63 Cl61 120.3(3) 2_655 . ?
N201 P201 C201 109.2(3) . . ?
N201 P201 C207 108.2(3) . . ?
N201 P201 C213 114.2(3) . . ?
C207 P201 C201 108.8(3) . . ?
C213 P201 C201 108.1(3) . . ?
C213 P201 C207 108.3(3) . . ?
N201 P202 C219 113.6(3) . . ?
N201 P202 C225 108.5(3) . . ?
N201 P202 C231 109.3(3) . . ?
C219 P202 C225 108.3(3) . . ?
C219 P202 C231 108.6(3) . . ?
C231 P202 C225 108.5(3) . . ?
P202 N201 P201 144.4(4) . . ?
C202 C201 P201 120.2(5) . . ?
C202 C201 C206 119.0(6) . . ?
C206 C201 P201 120.7(5) . . ?
C201 C202 H202 120.0 . . ?
C203 C202 C201 120.1(6) . . ?
C203 C202 H202 120.0 . . ?
C202 C203 H203 119.8 . . ?
C204 C203 C202 120.3(6) . . ?
C204 C203 H203 119.8 . . ?
C203 C204 H204 119.9 . . ?
C203 C204 C205 120.1(7) . . ?
C205 C204 H204 119.9 . . ?
C204 C205 H205 119.8 . . ?
C204 C205 C206 120.4(6) . . ?
C206 C205 H205 119.8 . . ?
C201 C206 H206 120.0 . . ?
C205 C206 C201 120.1(6) . . ?
C205 C206 H206 120.0 . . ?
C208 C207 P201 119.6(5) . . ?
C208 C207 C212 119.7(6) . . ?
C212 C207 P201 120.8(5) . . ?
C207 C208 H208 120.4 . . ?
C209 C208 C207 119.2(6) . . ?
C209 C208 H208 120.4 . . ?
C208 C209 H209 119.2 . . ?
C210 C209 C208 121.7(7) . . ?
C210 C209 H209 119.2 . . ?
C209 C210 H210 119.9 . . ?
C209 C210 C211 120.3(7) . . ?
C211 C210 H210 119.9 . . ?
C210 C211 H211 119.9 . . ?
C210 C211 C212 120.3(6) . . ?
C212 C211 H211 119.9 . . ?
C207 C212 H212 120.6 . . ?
C211 C212 C207 118.8(7) . . ?
C211 C212 H212 120.6 . . ?
C214 C213 P201 121.7(5) . . ?
C214 C213 C218 118.9(6) . . ?
C218 C213 P201 119.4(5) . . ?
C213 C214 H214 119.8 . . ?
C213 C214 C215 120.3(7) . . ?
C215 C214 H214 119.8 . . ?
C214 C215 H215 120.6 . . ?
C216 C215 C214 118.7(7) . . ?
C216 C215 H215 120.6 . . ?
C215 C216 H216 119.3 . . ?
C217 C216 C215 121.4(7) . . ?
C217 C216 H216 119.3 . . ?
C216 C217 H217 120.1 . . ?
C216 C217 C218 119.8(7) . . ?
C218 C217 H217 120.1 . . ?
C213 C218 H218 119.6 . . ?
C217 C218 C213 120.8(7) . . ?
C217 C218 H218 119.6 . . ?
C220 C219 P202 118.9(5) . . ?
C224 C219 P202 122.5(5) . . ?
C224 C219 C220 118.2(6) . . ?
C219 C220 H220 119.1 . . ?
C221 C220 C219 121.8(6) . . ?
C221 C220 H220 119.1 . . ?
C220 C221 H221 120.6 . . ?
C220 C221 C222 118.9(7) . . ?
C222 C221 H221 120.6 . . ?
C221 C222 H222 119.5 . . ?
C223 C222 C221 121.0(7) . . ?
C223 C222 H222 119.5 . . ?
C222 C223 H223 120.0 . . ?
C222 C223 C224 120.0(7) . . ?
C224 C223 H223 120.0 . . ?
C219 C224 C223 120.2(6) . . ?
C219 C224 H224 119.9 . . ?
C223 C224 H224 119.9 . . ?
C226 C225 P202 120.0(5) . . ?
C226 C225 C230 120.1(6) . . ?
C230 C225 P202 119.9(5) . . ?
C225 C226 H226 119.9 . . ?
C227 C226 C225 120.1(6) . . ?
C227 C226 H226 119.9 . . ?
C226 C227 H227 119.7 . . ?
C226 C227 C228 120.6(7) . . ?
C228 C227 H227 119.7 . . ?
C227 C228 H228 120.4 . . ?
C229 C228 C227 119.3(7) . . ?
C229 C228 H228 120.4 . . ?
C228 C229 H229 119.1 . . ?
C228 C229 C230 121.8(7) . . ?
C230 C229 H229 119.1 . . ?
C225 C230 H230 120.9 . . ?
C229 C230 C225 118.1(6) . . ?
C229 C230 H230 120.9 . . ?
C232 C231 P202 118.1(5) . . ?
C232 C231 C236 120.0(6) . . ?
C236 C231 P202 121.9(5) . . ?
C231 C232 H232 120.3 . . ?
C231 C232 C233 119.4(6) . . ?
C233 C232 H232 120.3 . . ?
C232 C233 H233 119.5 . . ?
C234 C233 C232 121.1(7) . . ?
C234 C233 H233 119.5 . . ?
C233 C234 H234 120.5 . . ?
C233 C234 C235 119.1(7) . . ?
C235 C234 H234 120.5 . . ?
C234 C235 H235 119.7 . . ?
C236 C235 C234 120.7(7) . . ?
C236 C235 H235 119.7 . . ?
C231 C236 H236 120.1 . . ?
C235 C236 C231 119.8(7) . . ?
C235 C236 H236 120.1 . . ?
C101 N101 H101 124.2 . . ?
C101 N101 C108 111.6(5) . 2_656 ?
C108 N101 H101 124.2 2_656 . ?
C101 N102 C102 123.6(6) . . ?
C102 N103 H103 126.7 . . ?
C107 N103 H103 126.7 . . ?
C107 N103 C102 106.7(5) . . ?
C108 N104 C107 123.5(6) . . ?
C104 N105 C103 114.7(6) . . ?
C105 N106 C106 114.8(6) . . ?
C109 N107 C110 113.6(6) . . ?
C111 N108 C112 114.2(6) . . ?
N101 C101 C112 105.2(6) . 2_656 ?
N102 C101 N101 129.1(6) . . ?
N102 C101 C112 125.6(6) . 2_656 ?
N102 C102 C103 122.8(6) . . ?
N103 C102 N102 126.7(6) . . ?
N103 C102 C103 110.5(6) . . ?
N105 C103 C102 130.8(6) . . ?
N105 C103 C106 122.6(6) . . ?
C102 C103 C106 106.6(6) . . ?
N105 C104 C105 122.8(6) . . ?
N105 C104 C113 116.4(6) . . ?
C105 C104 C113 120.7(6) . . ?
N106 C105 C104 122.3(6) . . ?
N106 C105 C114 116.8(6) . . ?
C104 C105 C114 120.9(6) . . ?
N106 C106 C103 122.8(6) . . ?
N106 C106 C107 131.0(6) . . ?
C103 C106 C107 106.2(6) . . ?
N103 C107 C106 110.0(6) . . ?
N104 C107 N103 126.9(6) . . ?
N104 C107 C106 123.0(6) . . ?
N101 C108 C109 106.2(5) 2_656 . ?
N104 C108 N101 128.4(6) . 2_656 ?
N104 C108 C109 125.4(6) . . ?
N107 C109 C108 128.9(6) . . ?
N107 C109 C112 123.2(6) . . ?
C112 C109 C108 107.9(6) . . ?
N107 C110 C111 123.7(6) . . ?
N107 C110 C115 114.9(6) . . ?
C111 C110 C115 121.5(6) . . ?
N108 C111 C110 122.0(6) . . ?
N108 C111 C116 116.4(6) . . ?
C110 C111 C116 121.6(6) . . ?
N108 C112 C101 127.5(6) . 2_656 ?
N108 C112 C109 123.4(6) . . ?
C109 C112 C101 109.0(6) . 2_656 ?
C104 C113 H11A 109.5 . . ?
C104 C113 H11B 109.5 . . ?
C104 C113 H11C 109.5 . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C105 C114 H11D 109.5 . . ?
C105 C114 H11E 109.5 . . ?
C105 C114 H11F 109.5 . . ?
H11D C114 H11E 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C110 C115 H11G 109.5 . . ?
C110 C115 H11H 109.5 . . ?
C110 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C111 C116 H11J 109.5 . . ?
C111 C116 H11K 109.5 . . ?
C111 C116 H11L 109.5 . . ?
H11J C116 H11K 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C32 C31 Cl31 119.3(5) . . ?
C32 C31 C36 121.3(6) . . ?
C36 C31 Cl31 119.4(5) . . ?
C31 C32 Cl32 123.3(5) . . ?
C31 C32 C33 119.3(6) . . ?
C33 C32 Cl32 117.4(5) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(6) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(7) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.3(6) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C82 C81 Cl81 119.3(5) . . ?
C82 C81 C86 121.2(6) . . ?
C86 C81 Cl81 119.2(5) . . ?
C81 C82 Cl82 123.3(5) . . ?
C81 C82 C83 119.2(6) . . ?
C83 C82 Cl82 117.3(5) . . ?
C82 C83 H83 120.3 . . ?
C84 C83 C82 119.4(6) . . ?
C84 C83 H83 120.3 . . ?
C83 C84 H84 119.9 . . ?
C85 C84 C83 120.2(7) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 119.8 . . ?
C84 C85 C86 120.3(7) . . ?
C86 C85 H85 119.8 . . ?
C81 C86 C85 119.2(7) . . ?
C81 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
C72 C71 Cl71 119.3(5) . . ?
C72 C71 C76 121.2(6) . . ?
C76 C71 Cl71 119.3(5) . . ?
C71 C72 Cl72 123.2(5) . . ?
C71 C72 C73 119.2(6) . . ?
C73 C72 Cl72 117.3(5) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 C72 119.3(6) . . ?
C74 C73 H73 120.3 . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.2(7) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.4(7) . . ?
C76 C75 H75 119.8 . . ?
C71 C76 C75 119.2(7) . . ?
C71 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C92 C91 Cl91 119.3(5) . . ?
C92 C91 C96 121.2(6) . . ?
C96 C91 Cl91 119.3(5) . . ?
C91 C92 Cl92 123.2(5) . . ?
C91 C92 C93 119.2(6) . . ?
C93 C92 Cl92 117.3(5) . . ?
C92 C93 H93 120.3 . . ?
C94 C93 C92 119.4(6) . . ?
C94 C93 H93 120.3 . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120.2(7) . . ?
C95 C94 H94 119.9 . . ?
C94 C95 H95 119.8 . . ?
C94 C95 C96 120.3(7) . . ?
C96 C95 H95 119.8 . . ?
C91 C96 C95 119.2(6) . . ?
C91 C96 H96 120.4 . . ?
C95 C96 H96 120.4 . . ?

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
Cl41 C41 C42 Cl42 -0.8(9) . . . . ?
Cl41 C41 C42 C43 -179.4(6) . . . . ?
Cl41 C41 C46 C45 -179.8(7) . . . . ?
Cl42 C42 C43 C44 179.5(6) . . . . ?
C41 C42 C43 C44 -1.8(11) . . . . ?
C42 C41 C46 C45 -0.7(12) . . . . ?
C42 C43 C44 C45 1.2(11) . . . . ?
C43 C44 C45 C46 -0.3(12) . . . . ?
C44 C45 C46 C41 0.1(13) . . . . ?
C46 C41 C42 Cl42 -179.8(6) . . . . ?
C46 C41 C42 C43 1.6(11) . . . . ?
C51 C51 C52 C53 0.4(17) 2_656 . . . ?
C51 C52 C53 Cl51 -177.8(8) . . . . ?
C51 C52 C53 C53 -2.9(18) . . . 2_656 ?
C61 C61 C62 C63 1.9(15) 2_655 . . . ?
C61 C62 C63 Cl61 179.6(7) . . . . ?
C61 C62 C63 C63 -2.0(16) . . . 2_655 ?
P201 C201 C202 C203 176.9(6) . . . . ?
P201 C201 C206 C205 -177.5(5) . . . . ?
P201 C207 C208 C209 178.1(6) . . . . ?
P201 C207 C212 C211 -179.7(5) . . . . ?
P201 C213 C214 C215 176.8(5) . . . . ?
P201 C213 C218 C217 -176.7(5) . . . . ?
P202 C219 C220 C221 -171.3(5) . . . . ?
P202 C219 C224 C223 172.6(5) . . . . ?
P202 C225 C226 C227 178.3(6) . . . . ?
P202 C225 C230 C229 -179.3(6) . . . . ?
P202 C231 C232 C233 -179.5(5) . . . . ?
P202 C231 C236 C235 179.0(5) . . . . ?
N201 P201 C201 C202 22.7(7) . . . . ?
N201 P201 C201 C206 -160.2(5) . . . . ?
N201 P201 C207 C208 27.3(6) . . . . ?
N201 P201 C207 C212 -152.8(5) . . . . ?
N201 P201 C213 C214 -129.4(5) . . . . ?
N201 P201 C213 C218 49.0(6) . . . . ?
N201 P202 C219 C220 51.3(6) . . . . ?
N201 P202 C219 C224 -121.1(5) . . . . ?
N201 P202 C225 C226 18.2(7) . . . . ?
N201 P202 C225 C230 -162.5(5) . . . . ?
N201 P202 C231 C232 26.3(6) . . . . ?
N201 P202 C231 C236 -154.8(5) . . . . ?
C201 P201 N201 P202 -104.6(6) . . . . ?
C201 P201 C207 C208 -91.3(6) . . . . ?
C201 P201 C207 C212 88.6(6) . . . . ?
C201 P201 C213 C214 -7.7(6) . . . . ?
C201 P201 C213 C218 170.8(5) . . . . ?
C201 C202 C203 C204 0.8(11) . . . . ?
C202 C201 C206 C205 -0.4(10) . . . . ?
C202 C203 C204 C205 -0.7(11) . . . . ?
C203 C204 C205 C206 0.0(11) . . . . ?
C204 C205 C206 C201 0.5(11) . . . . ?
C206 C201 C202 C203 -0.2(10) . . . . ?
C207 P201 N201 P202 137.2(6) . . . . ?
C207 P201 C201 C202 140.6(6) . . . . ?
C207 P201 C201 C206 -42.3(6) . . . . ?
C207 P201 C213 C214 110.0(5) . . . . ?
C207 P201 C213 C218 -71.5(5) . . . . ?
C207 C208 C209 C210 2.1(12) . . . . ?
C208 C207 C212 C211 0.2(10) . . . . ?
C208 C209 C210 C211 -0.8(13) . . . . ?
C209 C210 C211 C212 -0.9(12) . . . . ?
C210 C211 C212 C207 1.1(11) . . . . ?
C212 C207 C208 C209 -1.7(10) . . . . ?
C213 P201 N201 P202 16.5(7) . . . . ?
C213 P201 C201 C202 -102.0(6) . . . . ?
C213 P201 C201 C206 75.1(6) . . . . ?
C213 P201 C207 C208 151.5(5) . . . . ?
C213 P201 C207 C212 -28.6(6) . . . . ?
C213 C214 C215 C216 -0.3(9) . . . . ?
C214 C213 C218 C217 1.8(9) . . . . ?
C214 C215 C216 C217 2.2(10) . . . . ?
C215 C216 C217 C218 -2.0(10) . . . . ?
C216 C217 C218 C213 0.0(9) . . . . ?
C218 C213 C214 C215 -1.6(9) . . . . ?
C219 P202 N201 P201 6.4(7) . . . . ?
C219 P202 C225 C226 -105.6(6) . . . . ?
C219 P202 C225 C230 73.7(6) . . . . ?
C219 P202 C231 C232 150.8(5) . . . . ?
C219 P202 C231 C236 -30.3(6) . . . . ?
C219 C220 C221 C222 -1.2(9) . . . . ?
C220 C219 C224 C223 0.2(9) . . . . ?
C220 C221 C222 C223 -0.6(9) . . . . ?
C221 C222 C223 C224 2.1(10) . . . . ?
C222 C223 C224 C219 -1.9(10) . . . . ?
C224 C219 C220 C221 1.4(9) . . . . ?
C225 P202 N201 P201 -114.1(6) . . . . ?
C225 P202 C219 C220 171.8(5) . . . . ?
C225 P202 C219 C224 -0.5(6) . . . . ?
C225 P202 C231 C232 -91.8(6) . . . . ?
C225 P202 C231 C236 87.1(6) . . . . ?
C225 C226 C227 C228 1.3(12) . . . . ?
C226 C225 C230 C229 -0.1(10) . . . . ?
C226 C227 C228 C229 -0.5(13) . . . . ?
C227 C228 C229 C230 -0.5(13) . . . . ?
C228 C229 C230 C225 0.8(12) . . . . ?
C230 C225 C226 C227 -1.0(11) . . . . ?
C231 P202 N201 P201 127.8(6) . . . . ?
C231 P202 C219 C220 -70.6(5) . . . . ?
C231 P202 C219 C224 117.0(5) . . . . ?
C231 P202 C225 C226 136.8(6) . . . . ?
C231 P202 C225 C230 -43.9(6) . . . . ?
C231 C232 C233 C234 0.3(11) . . . . ?
C232 C231 C236 C235 -2.1(10) . . . . ?
C232 C233 C234 C235 -1.6(12) . . . . ?
C233 C234 C235 C236 1.0(12) . . . . ?
C234 C235 C236 C231 0.8(11) . . . . ?
C236 C231 C232 C233 1.6(10) . . . . ?
N101 C108 C109 N107 179.8(6) 2_656 . . . ?
N101 C108 C109 C112 0.2(6) 2_656 . . . ?
N102 C102 C103 N105 -2.0(10) . . . . ?
N102 C102 C103 C106 178.5(5) . . . . ?
N103 C102 C103 N105 179.5(6) . . . . ?
N103 C102 C103 C106 0.0(7) . . . . ?
N104 C108 C109 N107 1.0(10) . . . . ?
N104 C108 C109 C112 -178.6(6) . . . . ?
N105 C103 C106 N106 0.1(9) . . . . ?
N105 C103 C106 C107 -179.4(6) . . . . ?
N105 C104 C105 N106 -2.0(10) . . . . ?
N105 C104 C105 C114 176.9(6) . . . . ?
N106 C106 C107 N103 -179.7(6) . . . . ?
N106 C106 C107 N104 -1.9(10) . . . . ?
N107 C109 C112 N108 -0.3(9) . . . . ?
N107 C109 C112 C101 180.0(6) . . . 2_656 ?
N107 C110 C111 N108 1.7(10) . . . . ?
N107 C110 C111 C116 -179.4(6) . . . . ?
C101 N102 C102 N103 0.5(10) . . . . ?
C101 N102 C102 C103 -177.8(6) . . . . ?
C102 N102 C101 N101 -1.4(10) . . . . ?
C102 N102 C101 C112 178.7(5) . . . 2_656 ?
C102 N103 C107 N104 -177.4(5) . . . . ?
C102 N103 C107 C106 0.3(7) . . . . ?
C102 C103 C106 N106 179.6(5) . . . . ?
C102 C103 C106 C107 0.2(6) . . . . ?
C103 N105 C104 C105 1.5(9) . . . . ?
C103 N105 C104 C113 179.7(6) . . . . ?
C103 C106 C107 N103 -0.3(7) . . . . ?
C103 C106 C107 N104 177.5(5) . . . . ?
C104 N105 C103 C102 180.0(6) . . . . ?
C104 N105 C103 C106 -0.6(8) . . . . ?
C105 N106 C106 C103 -0.5(8) . . . . ?
C105 N106 C106 C107 178.9(6) . . . . ?
C106 N106 C105 C104 1.3(9) . . . . ?
C106 N106 C105 C114 -177.6(6) . . . . ?
C107 N103 C102 N102 -178.6(5) . . . . ?
C107 N103 C102 C103 -0.2(7) . . . . ?
C107 N104 C108 N101 0.4(9) . . . 2_656 ?
C107 N104 C108 C109 178.9(6) . . . . ?
C108 N101 C101 N102 179.8(6) 2_656 . . . ?
C108 N101 C101 C112 -0.3(6) 2_656 . . 2_656 ?
C108 N104 C107 N103 -0.7(9) . . . . ?
C108 N104 C107 C106 -178.2(6) . . . . ?
C108 C109 C112 N108 179.3(6) . . . . ?
C108 C109 C112 C101 -0.4(6) . . . 2_656 ?
C109 N107 C110 C111 -1.0(9) . . . . ?
C109 N107 C110 C115 179.2(5) . . . . ?
C110 N107 C109 C108 -179.2(6) . . . . ?
C110 N107 C109 C112 0.3(9) . . . . ?
C111 N108 C112 C101 -179.5(6) . . . 2_656 ?
C111 N108 C112 C109 0.9(9) . . . . ?
C112 N108 C111 C110 -1.6(9) . . . . ?
C112 N108 C111 C116 179.5(6) . . . . ?
C113 C104 C105 N106 179.9(6) . . . . ?
C113 C104 C105 C114 -1.2(10) . . . . ?
C115 C110 C111 N108 -178.4(6) . . . . ?
C115 C110 C111 C116 0.4(9) . . . . ?
Cl31 C31 C32 Cl32 -2.2(11) . . . . ?
Cl31 C31 C32 C33 178.7(7) . . . . ?
Cl31 C31 C36 C35 -177.0(7) . . . . ?
Cl32 C32 C33 C34 179.5(7) . . . . ?
C31 C32 C33 C34 -1.4(13) . . . . ?
C32 C31 C36 C35 2.1(13) . . . . ?
C32 C33 C34 C35 1.4(13) . . . . ?
C33 C34 C35 C36 0.2(14) . . . . ?
C34 C35 C36 C31 -2.0(14) . . . . ?
C36 C31 C32 Cl32 178.7(7) . . . . ?
C36 C31 C32 C33 -0.4(13) . . . . ?
Cl81 C81 C82 Cl82 6.2(16) . . . . ?
Cl81 C81 C82 C83 -178.6(11) . . . . ?
Cl81 C81 C86 C85 179.2(12) . . . . ?
Cl82 C82 C83 C84 -179.7(12) . . . . ?
C81 C82 C83 C84 4.8(19) . . . . ?
C82 C81 C86 C85 6.4(18) . . . . ?
C82 C83 C84 C85 -5(2) . . . . ?
C83 C84 C85 C86 5(2) . . . . ?
C84 C85 C86 C81 -6(2) . . . . ?
C86 C81 C82 Cl82 179.1(11) . . . . ?
C86 C81 C82 C83 -5.8(18) . . . . ?
Cl71 C71 C72 Cl72 8(2) . . . . ?
Cl71 C71 C72 C73 -178.4(17) . . . . ?
Cl71 C71 C76 C75 -177(3) . . . . ?
Cl72 C72 C73 C74 167(3) . . . . ?
C71 C72 C73 C74 -6(3) . . . . ?
C72 C71 C76 C75 -2(4) . . . . ?
C72 C73 C74 C75 1(5) . . . . ?
C73 C74 C75 C76 4(5) . . . . ?
C74 C75 C76 C71 -3(4) . . . . ?
C76 C71 C72 Cl72 -166(2) . . . . ?
C76 C71 C72 C73 7.1(19) . . . . ?
Cl91 C91 C92 Cl92 -4.1(19) . . . . ?
Cl91 C91 C92 C93 -178.3(13) . . . . ?
Cl91 C91 C96 C95 -178.1(16) . . . . ?
Cl92 C92 C93 C94 -178.8(16) . . . . ?
C91 C92 C93 C94 -4(2) . . . . ?
C92 C91 C96 C95 -3(2) . . . . ?
C92 C93 C94 C95 -2(3) . . . . ?
C93 C94 C95 C96 5(3) . . . . ?
C94 C95 C96 C91 -3(3) . . . . ?
C96 C91 C92 Cl92 -179.1(14) . . . . ?
C96 C91 C92 C93 7(2) . . . . ?

