# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L1
_database_code_depnum_ccdc_archive 'CCDC 2161608'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C70 H52 F8 N2), C70 H53 F8 N2'
_chemical_formula_sum            'C210 H156 F24 N6'
_chemical_formula_weight         3219.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F Ni Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.08370(10)
_cell_length_b                   19.80860(10)
_cell_length_c                   37.8410(3)
_cell_angle_alpha                89.0030(10)
_cell_angle_beta                 84.9140(10)
_cell_angle_gamma                83.4140(10)
_cell_volume                     8220.55(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44419
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      75.0220
_cell_measurement_theta_min      2.2010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3348
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            120556
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.364
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  25.00   0.50    0.05    --  -47.57  21.00 169.00   98
  2  ω   -107.00 -68.00   0.50    0.05    --  -47.57 -21.00   2.00   78
  3  ω    -65.00 -37.00   0.50    0.05    --  -47.57 -21.00   2.00   56
  4  ω     55.00  81.00   0.50    0.05    --   47.57  21.00 169.00   52
  5  ω   -166.00 -89.00   0.50    0.18    --  -99.00 -21.00   2.00  154
  6  ω     91.00 156.00   0.50    0.18    --  103.25  21.00 169.00  130
  7  ω    -23.00  28.00   0.50    0.05    --  -47.57  19.00 -60.00  102
  8  ω    -23.00  28.00   0.50    0.05    --  -47.57  19.00-150.00  102
  9  ω    -40.00  25.00   0.50    0.05    --  -47.57  38.00-120.00  130
 10  ω   -119.00 -94.00   0.50    0.05    --  -47.57-125.00 -90.00   50
 11  ω     36.00  91.00   0.50    0.05    --   47.57-125.00  90.00  110
 12  ω     59.00  84.00   0.50    0.05    --   47.57-125.00-180.00   50
 13  ω      6.00  31.00   0.50    0.05    --   47.57 -21.00   2.00   50
 14  ω     17.00  61.00   0.50    0.05    --   47.57 -57.00  60.00   88
 15  ω    -23.00  10.00   0.50    0.05    --   47.57 -57.00  60.00   66
 16  ω   -124.00 -96.00   0.50    0.18    --  -99.00 142.00-108.34   56
 17  ω    -56.00 -30.00   0.50    0.18    --  -99.00  77.00-150.00   52
 18  ω   -121.00 -82.00   0.50    0.18    --  -99.00 138.00 137.14   78
 19  ω   -112.00 -86.00   0.50    0.18    --  -99.00 125.00  60.00   52
 20  ω   -165.00 -93.00   0.50    0.18    --  -99.00 -15.00 -60.00  144
 21  ω    -54.00 -28.00   0.50    0.18    --  -99.00 138.00 137.14   52
 22  ω   -112.00 -34.00   0.50    0.18    --  -99.00 125.00  90.00  156
 23  ω    -60.00 -27.00   0.50    0.18    --  -99.00  61.00  90.00   66
 24  ω   -106.00 -81.00   0.50    0.18    --  -99.00 -69.00-114.59   50
 25  ω   -101.00 -61.00   0.50    0.18    --  -99.00  77.00-150.00   80
 26  ω   -127.00-100.00   0.50    0.18    --  -99.00 146.00 -12.30   54
 27  ω    -98.00 -72.00   0.50    0.18    --  -99.00 146.00 -12.30   52
 28  ω    -56.00 -27.00   0.50    0.18    --  -99.00 146.00 -12.30   58
 29  ω   -168.00 -77.00   0.50    0.18    --  -99.00 -77.00  97.90  182
 30  ω   -159.00-129.00   0.50    0.18    --  -99.00 -69.00-114.59   60
 31  ω   -168.00 -93.00   0.50    0.18    --  -99.00 -66.00 116.12  150
 32  ω   -107.00 -30.00   0.50    0.18    --  -99.00 105.00-111.51  154
 33  ω    -68.00 -33.00   0.50    0.18    --  -99.00  61.00-150.00   70
 34  ω    -82.00 -40.00   0.50    0.18    --  -99.00 125.00  60.00   84
 35  ω    -63.00 -37.00   0.50    0.18    --  -99.00  61.00  30.00   52
 36  ω   -116.00 -87.00   0.50    0.18    --  -99.00 -30.00 120.00   58
 37  ω    -98.00 -47.00   0.50    0.18    --  -99.00 125.00-180.00  102
 38  ω     75.00 106.00   0.50    0.18    --  103.25 -94.00 -90.00   62
 39  ω     40.00  71.00   0.50    0.18    --  103.25 -94.00 -90.00   62
 40  ω     41.00  67.00   0.50    0.18    --  103.25 -77.00 -60.00   52
 41  ω     75.00 102.00   0.50    0.18    --  103.25 -94.00 120.00   54
 42  ω     39.00  65.00   0.50    0.18    --  103.25 -94.00 120.00   52
 43  ω     39.00 105.00   0.50    0.18    --  103.25 -94.00  30.00  132
 44  ω     32.00  74.00   0.50    0.18    --  103.25 -61.00 -60.00   84
 45  ω     36.00  81.00   0.50    0.18    --  103.25-125.00 -30.00   90
 46  ω     34.00  93.00   0.50    0.18    --  103.25 -94.00 -30.00  118
 47  ω     60.00 106.00   0.50    0.18    --  103.25 -94.00-150.00   92
 48  ω     91.00 168.00   0.50    0.18    --  103.25  30.00  90.00  154
 49  ω     84.00 109.00   0.50    0.18    --  103.25 -77.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1142974000
_diffrn_orient_matrix_UB_12      -0.0520233000
_diffrn_orient_matrix_UB_13      0.0007293000
_diffrn_orient_matrix_UB_21      -0.0811944000
_diffrn_orient_matrix_UB_22      -0.0561474000
_diffrn_orient_matrix_UB_23      0.0112503000
_diffrn_orient_matrix_UB_31      -0.0083817000
_diffrn_orient_matrix_UB_32      -0.0164481000
_diffrn_orient_matrix_UB_33      -0.0392879000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24612
_reflns_number_total             32478
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2173
_refine_ls_number_reflns         32478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.1097
_refine_ls_restrained_S_all      1.281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2897
_refine_ls_wR_factor_ref         0.3090
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2.a Ternary CH refined with riding coordinates:
 C91(H91), C114(H114), C44(H44), C112(H112), C57(H57), C209(H209), C167(H167),
 C224(H224), C126(H126), C24(H24), C11(H11), C182(H182)
2.b Aromatic/amide H refined with riding coordinates:
 N200(H200), C92(H92), C97(H97), C42(H42), C125(H125), C88(H88), C208(H208),
 C89(H89), C9(H9), C162(H162), C104(H104), C115(H115), C65(H65), C40(H40),
 C108(H108), C17(H17), C123(H123), C46(H46), C96(H96), C111(H111), C206(H206),
 C217(H217), C215(H215), C179(H179), C221(H221), C50(H50), C52(H52), C118(H118),
  C173(H173), C128(H128), C77(H77), C23(H23), C59(H59), C214(H214), C164(H164),
 C69(H69), C107(H107), C30(H30), C105(H105), C63(H63), C230(H230), C60(H60),
 C56(H56), C66(H66), C7(H7), C184(H184), C47(H47), C94(H94), C194(H194),
 C129(H129), C99(H99), C53(H53), C16(H16), C132(H132), C110(H110), C72(H72),
 C101(H101), C229(H229), C49(H49), C62(H62), C76(H76), C36(H36), C190(H190),
 C29(H29), C211(H211), C172(H172), C121(H121), C236(H236), C131(H131), C78(H78),
  C175(H175), C220(H220), C178(H178), C13(H13), C138(H138), C19(H19),
 C185(H185), C226(H226), C35(H35), C227(H227), C22(H22), C188(H188), C117(H117),
  C134(H134), C68(H68), C232(H232), C75(H75), C193(H193), C32(H32), C26(H26),
 C169(H169), C191(H191), C73(H73), C218(H218), C27(H27), C55(H55), C235(H235),
 C20(H20), C33(H33), C102(H102), C187(H187), C14(H14), C176(H176), C137(H137),
 C212(H212), C135(H135), C233(H233), C119(H119), C170(H170)
2.c Idealised Me refined as rotating group:
 C201(H20A,H20B,H20C), C1(H1A,H1B,H1C), C84(H84A,H84B,H84C), C83(H83A,H83B,
 H83C), C2(H2A,H2B,H2C), C239(H23A,H23B,H23C), C202(H20D,H20E,H20F), C79(H79A,
 H79B,H79C), C70(H70A,H70B,H70C), C80(H80A,H80B,H80C), C240(H24A,H24B,H24C),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F78 F -0.34798(14) 1.02771(8) -0.08815(3) 0.0463(4) Uani 1 1 d . . . . .
F8 F 0.62654(15) 0.49578(8) -0.09756(4) 0.0519(4) Uani 1 1 d . . . . .
F36 F 0.34177(15) 0.80703(8) 0.42092(3) 0.0526(4) Uani 1 1 d . . . . .
F238 F 0.64880(15) 0.86109(8) 0.24238(4) 0.0546(4) Uani 1 1 d . . . . .
F3 F 1.37565(15) 0.33841(8) 0.43324(3) 0.0533(4) Uani 1 1 d . . . . .
F6 F 0.89512(17) 0.25923(9) -0.05793(4) 0.0612(5) Uani 1 1 d . . . . .
F63 F -0.15463(16) 0.86674(11) -0.07374(3) 0.0632(5) Uani 1 1 d . . . . .
F7 F 0.32016(16) 0.75647(9) 0.10589(4) 0.0625(5) Uani 1 1 d . . . . .
F5 F 0.50047(18) 0.29124(9) 0.17031(4) 0.0629(5) Uani 1 1 d . . . . .
F196 F 1.36267(16) 0.66708(9) 0.76180(4) 0.0580(4) Uani 1 1 d . . . . .
F2 F 1.50623(17) 0.54360(9) 0.16439(4) 0.0614(4) Uani 1 1 d . . . . .
N40 N -0.01938(14) 0.96194(8) 0.12595(4) 0.0202(3) Uani 1 1 d . . . . .
F223 F 0.52343(18) 0.60253(10) 0.49401(4) 0.0654(5) Uani 1 1 d . . . . .
N200 N 0.97163(14) 0.79385(8) 0.45749(4) 0.0222(3) Uani 1 1 d . . . . .
H200 H 1.044785 0.781287 0.448657 0.027 Uiso 1 1 calc R U . . .
F62 F -0.47544(18) 0.76769(10) 0.16205(4) 0.0661(5) Uani 1 1 d . . . . .
N37 N 0.01690(14) 0.87488(8) 0.20580(4) 0.0220(3) Uani 1 1 d . . . . .
F21 F 0.15179(16) 0.96794(10) 0.40622(3) 0.0667(5) Uani 1 1 d . . . . .
F180 F 1.10335(17) 0.90304(9) 0.72149(4) 0.0653(5) Uani 1 1 d . . . . .
F77 F -0.77460(16) 1.25253(10) 0.10944(5) 0.0742(6) Uani 1 1 d . . . . .
N197 N 0.99354(14) 0.71403(8) 0.53922(4) 0.0229(3) Uani 1 1 d . . . . .
N2 N 1.00098(15) 0.44994(8) 0.12450(4) 0.0252(3) Uani 1 1 d . . . . .
F222 F 0.83706(16) 0.70456(11) 0.25575(4) 0.0706(5) Uani 1 1 d . . . . .
F1 F 1.09731(17) 0.57721(9) 0.39137(4) 0.0675(5) Uani 1 1 d . . . . .
F4 F 1.68762(18) 0.08268(10) 0.22771(4) 0.0702(5) Uani 1 1 d . . . . .
F195 F 1.68643(17) 0.40869(10) 0.56162(5) 0.0691(5) Uani 1 1 d . . . . .
N1 N 1.00598(15) 0.38257(9) 0.20950(4) 0.0275(4) Uani 1 1 d . . . . .
F239 F 0.47747(19) 1.06938(11) 0.17209(5) 0.0758(6) Uani 1 1 d . . . . .
F237 F 0.22754(16) 1.08958(9) 0.44138(5) 0.0697(5) Uani 1 1 d . . . . .
C92 C -0.23180(16) 1.03003(9) 0.06028(4) 0.0198(3) Uani 1 1 d . . . . .
H92 H -0.273089 1.013904 0.042406 0.024 Uiso 1 1 calc R U . . .
F181 F 1.4947(2) 0.87699(11) 0.49444(5) 0.0879(7) Uani 1 1 d . . . . .
C85 C -0.16178(15) 0.98389(8) 0.08059(4) 0.0181(3) Uani 1 1 d . . . . .
C140 C -0.10017(16) 1.00792(9) 0.10765(4) 0.0190(3) Uani 1 1 d . . . . .
F35 F 0.76736(17) 0.57691(10) 0.22510(6) 0.0816(6) Uani 1 1 d . . . . .
C93 C -0.24116(16) 1.09946(9) 0.06618(5) 0.0217(4) Uani 1 1 d . . . . .
C97 C -0.06957(17) 0.92038(10) 0.00999(5) 0.0262(4) Uani 1 1 d . . . . .
H97 H -0.010643 0.943982 0.018619 0.031 Uiso 1 1 calc R U . . .
C90 C -0.15622(16) 0.89455(9) 0.03388(5) 0.0209(4) Uani 1 1 d . . . . .
C42 C 0.81104(17) 0.50079(9) 0.05070(5) 0.0229(4) Uani 1 1 d . . . . .
H42 H 0.772347 0.480893 0.033404 0.027 Uiso 1 1 calc R U . . .
C125 C 0.22740(17) 0.80599(9) 0.27206(5) 0.0236(4) Uani 1 1 d . . . . .
H125 H 0.268016 0.821933 0.290136 0.028 Uiso 1 1 calc R U . . .
C43 C 0.87188(16) 0.45935(9) 0.07522(5) 0.0221(4) Uani 1 1 d . . . . .
C88 C -0.17820(18) 1.12216(9) 0.09309(5) 0.0254(4) Uani 1 1 d . . . . .
H88 H -0.183232 1.168626 0.097101 0.030 Uiso 1 1 calc R U . . .
C41 C 0.80695(17) 0.57138(9) 0.05153(5) 0.0236(4) Uani 1 1 d . . . . .
C124 C 0.15842(17) 0.85257(9) 0.25156(4) 0.0221(4) Uani 1 1 d . . . . .
C204 C 0.89332(16) 0.83975(9) 0.43820(4) 0.0224(4) Uani 1 1 d . . . . .
C45 C 0.87569(17) 0.34849(9) 0.04044(5) 0.0239(4) Uani 1 1 d . . . . .
C38 C 0.92965(17) 0.49030(10) 0.10102(5) 0.0238(4) Uani 1 1 d . . . . .
C166 C 1.06717(17) 0.67306(9) 0.56179(5) 0.0230(4) Uani 1 1 d . . . . .
C91 C -0.14953(16) 0.90778(9) 0.07328(4) 0.0192(3) Uani 1 1 d . . . . .
H91 H -0.067422 0.889474 0.078883 0.023 Uiso 1 1 calc R U . . .
C82 C 0.09810(17) 0.82874(9) 0.22421(4) 0.0230(4) Uani 1 1 d . . . . .
C103 C -0.33033(17) 1.12190(9) 0.00745(5) 0.0234(4) Uani 1 1 d . . . . .
C203 C 0.83434(16) 0.81600(9) 0.41063(4) 0.0222(4) Uani 1 1 d . . . . .
C58 C 0.69906(17) 0.58466(9) -0.00535(5) 0.0248(4) Uani 1 1 d . . . . .
C87 C -0.10813(18) 1.07809(9) 0.11417(5) 0.0235(4) Uani 1 1 d . . . . .
C208 C 0.76563(17) 0.86303(10) 0.39021(5) 0.0252(4) Uani 1 1 d . . . . .
H208 H 0.725502 0.847354 0.371960 0.030 Uiso 1 1 calc R U . . .
C89 C -0.24384(18) 0.85965(10) 0.02050(5) 0.0283(4) Uani 1 1 d . . . . .
H89 H -0.302998 0.842476 0.035978 0.034 Uiso 1 1 calc R U . . .
C64 C 0.61867(18) 0.65433(9) 0.04937(5) 0.0249(4) Uani 1 1 d . . . . .
C98 C -0.23819(18) 0.87118(9) 0.09758(5) 0.0236(4) Uani 1 1 d . . . . .
C86 C 0.04620(17) 0.89492(9) 0.17445(4) 0.0224(4) Uani 1 1 d . . . . .
C161 C 1.12563(17) 0.70365(9) 0.58752(5) 0.0241(4) Uani 1 1 d . . . . .
C207 C 0.75574(17) 0.93244(9) 0.39646(5) 0.0262(4) Uani 1 1 d . . . . .
C139 C 0.23679(18) 0.73621(9) 0.26608(5) 0.0268(4) Uani 1 1 d . . . . .
C81 C -0.04929(17) 0.94174(9) 0.15735(4) 0.0222(4) Uani 1 1 d . . . . .
C51 C 0.77282(19) 0.35988(9) 0.10250(5) 0.0257(4) Uani 1 1 d . . . . .
C9 C 1.19500(18) 0.33380(10) 0.28359(5) 0.0280(4) Uani 1 1 d . . . . .
H9 H 1.233234 0.354180 0.300819 0.034 Uiso 1 1 calc R U . . .
C162 C 1.18724(18) 0.66242(10) 0.61192(5) 0.0267(4) Uani 1 1 d . . . . .
H162 H 1.226692 0.682417 0.629007 0.032 Uiso 1 1 calc R U . . .
C5 C 1.07733(18) 0.34294(10) 0.23310(5) 0.0266(4) Uani 1 1 d . . . . .
C114 C -0.31453(18) 1.15113(9) 0.04369(5) 0.0243(4) Uani 1 1 d . . . . .
H114 H -0.266871 1.189636 0.039383 0.029 Uiso 1 1 calc R U . . .
C198 C 1.02696(17) 0.72684(9) 0.50718(5) 0.0232(4) Uani 1 1 d . . . . .
C199 C 0.93432(17) 0.77109(9) 0.48783(4) 0.0222(4) Uani 1 1 d . . . . .
C104 C -0.43253(18) 1.09126(10) 0.00083(5) 0.0283(4) Uani 1 1 d . . . . .
H104 H -0.497535 1.091837 0.018185 0.034 Uiso 1 1 calc R U . . .
C113 C 0.15394(17) 0.94092(9) 0.29840(5) 0.0251(4) Uani 1 1 d . . . . .
C115 C 0.24038(18) 0.97605(10) 0.31165(5) 0.0281(4) Uani 1 1 d . . . . .
H115 H 0.299081 0.993505 0.296126 0.034 Uiso 1 1 calc R U . . .
C168 C 1.22347(19) 0.80420(10) 0.56095(5) 0.0273(4) Uani 1 1 d . . . . .
C71 C -0.43604(19) 1.17869(10) 0.06325(5) 0.0273(4) Uani 1 1 d . . . . .
C65 C 0.5689(2) 0.71840(10) 0.03867(5) 0.0301(4) Uani 1 1 d . . . . .
H65 H 0.604317 0.738449 0.018530 0.036 Uiso 1 1 calc R U . . .
C163 C 1.19093(18) 0.59238(10) 0.61126(5) 0.0267(4) Uani 1 1 d . . . . .
C40 C 0.86849(19) 0.60022(10) 0.07664(5) 0.0297(4) Uani 1 1 d . . . . .
H40 H 0.868215 0.647182 0.076822 0.036 Uiso 1 1 calc R U . . .
C8 C 1.19936(18) 0.26370(10) 0.28304(5) 0.0287(4) Uani 1 1 d . . . . .
C44 C 0.87386(18) 0.38194(9) 0.07646(5) 0.0248(4) Uani 1 1 d . . . . .
H44 H 0.950648 0.364367 0.086073 0.030 Uiso 1 1 calc R U . . .
C108 C -0.23545(18) 1.12148(11) -0.01931(5) 0.0302(4) Uani 1 1 d . . . . .
H108 H -0.167566 1.143062 -0.015497 0.036 Uiso 1 1 calc R U . . .
C17 C 1.3509(2) 0.43945(11) 0.22858(5) 0.0313(4) Uani 1 1 d . . . . .
H17 H 1.367584 0.399814 0.241658 0.038 Uiso 1 1 calc R U . . .
C112 C 0.14690(17) 0.92846(9) 0.25889(5) 0.0236(4) Uani 1 1 d . . . . .
H112 H 0.064768 0.946979 0.253419 0.028 Uiso 1 1 calc R U . . .
C123 C 0.35376(19) 0.93573(11) 0.22505(5) 0.0300(4) Uani 1 1 d . . . . .
H123 H 0.378022 0.891884 0.232830 0.036 Uiso 1 1 calc R U . . .
C46 C 0.77371(19) 0.35230(11) 0.02118(6) 0.0309(4) Uani 1 1 d . . . . .
H46 H 0.700228 0.374841 0.030806 0.037 Uiso 1 1 calc R U . . .
C57 C 0.73049(17) 0.61872(9) 0.02796(5) 0.0248(4) Uani 1 1 d . . . . .
H57 H 0.780970 0.654409 0.019801 0.030 Uiso 1 1 calc R U . . .
C96 C -0.0691(2) 0.91176(12) -0.02633(5) 0.0333(5) Uani 1 1 d . . . . .
H96 H -0.011507 0.929627 -0.042079 0.040 Uiso 1 1 calc R U . . .
C111 C -0.35733(19) 0.89962(11) 0.10663(5) 0.0297(4) Uani 1 1 d . . . . .
H111 H -0.383204 0.942800 0.098249 0.036 Uiso 1 1 calc R U . . .
C10 C 1.13411(17) 0.37448(10) 0.25870(5) 0.0263(4) Uani 1 1 d . . . . .
C3 C 1.04856(18) 0.39616(9) 0.17808(5) 0.0259(4) Uani 1 1 d . . . . .
C206 C 0.81645(19) 0.95475(10) 0.42393(5) 0.0289(4) Uani 1 1 d . . . . .
H206 H 0.810678 1.001093 0.428353 0.035 Uiso 1 1 calc R U . . .
C205 C 0.88552(18) 0.90994(10) 0.44500(5) 0.0270(4) Uani 1 1 d . . . . .
C116 C 0.23575(19) 0.96512(10) 0.23449(5) 0.0260(4) Uani 1 1 d . . . . .
C217 C 0.75149(19) 0.69462(11) 0.35011(5) 0.0318(4) Uani 1 1 d . . . . .
H217 H 0.692582 0.677258 0.365607 0.038 Uiso 1 1 calc R U . . .
C12 C 1.23347(19) 0.47403(10) 0.23189(5) 0.0283(4) Uani 1 1 d . . . . .
C215 C 0.63876(19) 0.73066(10) 0.43561(5) 0.0279(4) Uani 1 1 d . . . . .
H215 H 0.611801 0.772671 0.426023 0.034 Uiso 1 1 calc R U . . .
C179 C 1.22457(19) 0.81175(10) 0.64174(5) 0.0297(4) Uani 1 1 d . . . . .
H179 H 1.298353 0.790203 0.631737 0.036 Uiso 1 1 calc R U . . .
C221 C 0.92637(18) 0.75433(10) 0.33966(5) 0.0315(4) Uani 1 1 d . . . . .
H221 H 0.986357 0.777087 0.348317 0.038 Uiso 1 1 calc R U . . .
C50 C 0.9824(2) 0.31086(10) 0.02624(6) 0.0330(4) Uani 1 1 d . . . . .
H50 H 1.050682 0.306229 0.039064 0.040 Uiso 1 1 calc R U . . .
C52 C 0.6568(2) 0.39543(11) 0.10626(5) 0.0318(4) Uani 1 1 d . . . . .
H52 H 0.641021 0.435445 0.093420 0.038 Uiso 1 1 calc R U . . .
C118 C 0.1759(2) 0.71385(10) 0.23866(5) 0.0303(4) Uani 1 1 d . . . . .
H118 H 0.181709 0.667490 0.234261 0.036 Uiso 1 1 calc R U . . .
C209 C 0.84676(17) 0.74038(9) 0.40301(5) 0.0258(4) Uani 1 1 d . . . . .
H209 H 0.929177 0.722115 0.408349 0.031 Uiso 1 1 calc R U . . .
C201 C 0.80746(18) 0.78442(11) 0.50552(5) 0.0294(4) Uani 1 1 d . . . . .
H20A H 0.759764 0.816565 0.491632 0.044 Uiso 1 1 calc R U . . .
H20B H 0.810501 0.802533 0.528756 0.044 Uiso 1 1 calc R U . . .
H20C H 0.770916 0.742714 0.507514 0.044 Uiso 1 1 calc R U . . .
C106 C -0.3419(2) 1.05922(11) -0.05677(5) 0.0308(4) Uani 1 1 d . . . . .
C39 C 0.9307(2) 0.56111(10) 0.10161(5) 0.0305(4) Uani 1 1 d . . . . .
C173 C 1.3385(2) 0.76800(11) 0.55554(5) 0.0321(4) Uani 1 1 d . . . . .
H173 H 1.354090 0.726438 0.567029 0.038 Uiso 1 1 calc R U . . .
C31 C 1.3880(2) 0.18175(10) 0.28511(5) 0.0301(4) Uani 1 1 d . . . . .
C128 C 0.42432(19) 0.74529(11) 0.33170(5) 0.0311(4) Uani 1 1 d . . . . .
H128 H 0.488444 0.745710 0.314123 0.037 Uiso 1 1 calc R U . . .
C77 C 0.06781(18) 0.91465(10) 0.32236(5) 0.0310(4) Uani 1 1 d . . . . .
H77 H 0.009122 0.890924 0.313700 0.037 Uiso 1 1 calc R U . . .
C127 C 0.32360(18) 0.71323(9) 0.32522(5) 0.0266(4) Uani 1 1 d . . . . .
C167 C 1.12257(18) 0.78089(10) 0.58679(5) 0.0261(4) Uani 1 1 d . . . . .
H167 H 1.045657 0.798364 0.577216 0.031 Uiso 1 1 calc R U . . .
C23 C 1.2267(2) 0.48245(11) 0.31355(6) 0.0330(4) Uani 1 1 d . . . . .
H23 H 1.300761 0.459471 0.304663 0.040 Uiso 1 1 calc R U . . .
C59 C 0.58165(19) 0.57284(12) -0.01079(5) 0.0328(4) Uani 1 1 d . . . . .
H59 H 0.518343 0.585692 0.006413 0.039 Uiso 1 1 calc R U . . .
C210 C 0.75887(18) 0.70327(9) 0.42749(5) 0.0257(4) Uani 1 1 d . . . . .
C216 C 0.83960(17) 0.72856(9) 0.36359(5) 0.0255(4) Uani 1 1 d . . . . .
C4 C 0.95970(18) 0.43656(10) 0.15592(5) 0.0266(4) Uani 1 1 d . . . . .
C183 C 1.29590(18) 0.57964(10) 0.66870(5) 0.0290(4) Uani 1 1 d . . . . .
C1 C 1.1761(2) 0.37711(12) 0.16161(5) 0.0343(5) Uani 1 1 d . . . . .
H1A H 1.173074 0.356568 0.138959 0.051 Uiso 1 1 calc R U . . .
H1B H 1.219271 0.345460 0.176830 0.051 Uiso 1 1 calc R U . . .
H1C H 1.217315 0.417131 0.158517 0.051 Uiso 1 1 calc R U . . .
C214 C 0.5575(2) 0.69697(12) 0.45771(5) 0.0360(5) Uani 1 1 d . . . . .
H214 H 0.476950 0.715439 0.462731 0.043 Uiso 1 1 calc R U . . .
C122 C 0.10653(19) 0.75847(10) 0.21761(5) 0.0284(4) Uani 1 1 d . . . . .
C164 C 1.12891(19) 0.56334(10) 0.58608(5) 0.0311(4) Uani 1 1 d . . . . .
H164 H 1.129469 0.516365 0.585882 0.037 Uiso 1 1 calc R U . . .
C174 C 1.12094(18) 0.81468(9) 0.62274(5) 0.0273(4) Uani 1 1 d . . . . .
C25 C 1.30657(18) 0.25118(10) 0.34013(5) 0.0287(4) Uani 1 1 d . . . . .
C224 C 0.68258(19) 0.98492(10) 0.37412(5) 0.0287(4) Uani 1 1 d . . . . .
H224 H 0.731259 1.023011 0.369811 0.034 Uiso 1 1 calc R U . . .
C165 C 1.06610(19) 0.60238(10) 0.56120(5) 0.0301(4) Uani 1 1 d . . . . .
C69 C 0.5645(2) 0.62557(11) 0.07949(6) 0.0371(5) Uani 1 1 d . . . . .
H69 H 0.596547 0.582946 0.087190 0.045 Uiso 1 1 calc R U . . .
C225 C 0.66713(18) 0.95580(10) 0.33791(5) 0.0276(4) Uani 1 1 d . . . . .
C189 C 1.3803(2) 0.50987(10) 0.61459(5) 0.0296(4) Uani 1 1 d . . . . .
C107 C -0.2396(2) 1.08958(12) -0.05161(5) 0.0344(5) Uani 1 1 d . . . . .
H107 H -0.175090 1.088863 -0.069136 0.041 Uiso 1 1 calc R U . . .
C126 C 0.30822(19) 0.68409(10) 0.28894(5) 0.0287(4) Uani 1 1 d . . . . .
H126 H 0.258939 0.646252 0.293236 0.034 Uiso 1 1 calc R U . . .
C30 C 1.42450(19) 0.26111(11) 0.34636(5) 0.0342(5) Uani 1 1 d . . . . .
H30 H 1.488747 0.247436 0.329588 0.041 Uiso 1 1 calc R U . . .
C18 C 1.12629(18) 0.48663(9) 0.29317(5) 0.0282(4) Uani 1 1 d . . . . .
C105 C -0.4391(2) 1.05956(11) -0.03153(5) 0.0319(4) Uani 1 1 d . . . . .
H105 H -0.507737 1.039143 -0.035901 0.038 Uiso 1 1 calc R U . . .
C84 C 0.1666(2) 0.87714(13) 0.15349(5) 0.0366(5) Uani 1 1 d . . . . .
H84A H 0.200992 0.918056 0.146255 0.055 Uiso 1 1 calc R U . . .
H84B H 0.154990 0.851863 0.132879 0.055 Uiso 1 1 calc R U . . .
H84C H 0.220988 0.850103 0.167906 0.055 Uiso 1 1 calc R U . . .
C63 C 0.7916(2) 0.56459(12) -0.03148(6) 0.0358(5) Uani 1 1 d . . . . .
H63 H 0.871261 0.571510 -0.028028 0.043 Uiso 1 1 calc R U . . .
C230 C 0.56440(19) 0.92559(11) 0.33095(5) 0.0323(4) Uani 1 1 d . . . . .
H230 H 0.499070 0.926541 0.348219 0.039 Uiso 1 1 calc R U . . .
C95 C -0.1561(2) 0.87608(13) -0.03828(5) 0.0362(5) Uani 1 1 d . . . . .
C60 C 0.5569(2) 0.54190(12) -0.04175(6) 0.0373(5) Uani 1 1 d . . . . .
H60 H 0.477912 0.533590 -0.045229 0.045 Uiso 1 1 calc R U . . .
C133 C 0.4288(2) 0.65489(10) 0.26993(5) 0.0305(4) Uani 1 1 d . . . . .
C56 C 0.7956(2) 0.30155(10) 0.12292(5) 0.0347(5) Uani 1 1 d . . . . .
H56 H 0.873192 0.277733 0.121099 0.042 Uiso 1 1 calc R U . . .
C61 C 0.6504(2) 0.52414(12) -0.06672(5) 0.0360(5) Uani 1 1 d . . . . .
C66 C 0.4675(2) 0.75314(11) 0.05733(6) 0.0385(5) Uani 1 1 d . . . . .
H66 H 0.434639 0.795769 0.049875 0.046 Uiso 1 1 calc R U . . .
C83 C -0.1694(2) 0.95893(12) 0.17834(5) 0.0374(5) Uani 1 1 d . . . . .
H83A H -0.224577 0.985210 0.163867 0.056 Uiso 1 1 calc R U . . .
H83B H -0.158146 0.984815 0.198772 0.056 Uiso 1 1 calc R U . . .
H83C H -0.202533 0.917806 0.185860 0.056 Uiso 1 1 calc R U . . .
C7 C 1.1375(2) 0.23397(10) 0.25791(5) 0.0344(5) Uani 1 1 d . . . . .
H7 H 1.137915 0.186988 0.258017 0.041 Uiso 1 1 calc R U . . .
C184 C 1.4129(2) 0.59203(12) 0.67415(6) 0.0348(5) Uani 1 1 d . . . . .
H184 H 1.476715 0.579922 0.656995 0.042 Uiso 1 1 calc R U . . .
C47 C 0.7796(2) 0.32302(12) -0.01220(6) 0.0385(5) Uani 1 1 d . . . . .
H47 H 0.711933 0.326949 -0.025285 0.046 Uiso 1 1 calc R U . . .
C94 C -0.2439(2) 0.85013(13) -0.01592(5) 0.0362(5) Uani 1 1 d . . . . .
H94 H -0.302321 0.826624 -0.024873 0.043 Uiso 1 1 calc R U . . .
C194 C 1.4316(2) 0.44665(10) 0.62669(6) 0.0357(5) Uani 1 1 d . . . . .
H194 H 1.395421 0.427296 0.646925 0.043 Uiso 1 1 calc R U . . .
C129 C 0.4316(2) 0.77701(12) 0.36410(6) 0.0356(5) Uani 1 1 d . . . . .
H129 H 0.499487 0.798223 0.368302 0.043 Uiso 1 1 calc R U . . .
C231 C 0.56288(19) 1.01324(10) 0.39388(5) 0.0302(4) Uani 1 1 d . . . . .
C99 C -0.2011(2) 0.80675(11) 0.11069(6) 0.0378(5) Uani 1 1 d . . . . .
H99 H -0.121739 0.787004 0.104906 0.045 Uiso 1 1 calc R U . . .
C53 C 0.5633(2) 0.37236(12) 0.12892(6) 0.0377(5) Uani 1 1 d . . . . .
H53 H 0.485389 0.395822 0.130896 0.045 Uiso 1 1 calc R U . . .
C16 C 1.4432(2) 0.46295(12) 0.20619(5) 0.0368(5) Uani 1 1 d . . . . .
H16 H 1.521533 0.439986 0.204459 0.044 Uiso 1 1 calc R U . . .
C24 C 1.27620(18) 0.21683(10) 0.30666(5) 0.0293(4) Uani 1 1 d . . . . .
H24 H 1.226266 0.180871 0.314754 0.035 Uiso 1 1 calc R U . . .
C132 C 0.23000(19) 0.71250(11) 0.35222(5) 0.0347(5) Uani 1 1 d . . . . .
H132 H 0.162654 0.690342 0.348533 0.042 Uiso 1 1 calc R U . . .
C110 C -0.4386(2) 0.86471(13) 0.12800(6) 0.0372(5) Uani 1 1 d . . . . .
H110 H -0.518608 0.883604 0.133602 0.045 Uiso 1 1 calc R U . . .
C11 C 1.13125(18) 0.45212(10) 0.25730(5) 0.0290(4) Uani 1 1 d . . . . .
H11 H 1.055303 0.469234 0.247094 0.035 Uiso 1 1 calc R U . . .
C72 C -0.4974(2) 1.14057(13) 0.08846(6) 0.0416(5) Uani 1 1 d . . . . .
H72 H -0.461891 1.097741 0.094796 0.050 Uiso 1 1 calc R U . . .
C28 C 1.3532(2) 0.31054(12) 0.40225(5) 0.0368(5) Uani 1 1 d . . . . .
C6 C 1.0753(2) 0.27236(11) 0.23273(6) 0.0348(5) Uani 1 1 d . . . . .
C101 C 0.2407(2) 0.98574(13) 0.34821(6) 0.0393(5) Uani 1 1 d . . . . .
H101 H 0.298457 1.009875 0.357104 0.047 Uiso 1 1 calc R U . . .
C130 C 0.3350(2) 0.77582(11) 0.38955(5) 0.0353(5) Uani 1 1 d . . . . .
C48 C 0.8890(2) 0.28792(12) -0.02535(6) 0.0398(5) Uani 1 1 d . . . . .
C229 C 0.5572(2) 0.89391(12) 0.29867(6) 0.0364(5) Uani 1 1 d . . . . .
H229 H 0.487952 0.874165 0.294186 0.044 Uiso 1 1 calc R U . . .
C49 C 0.9887(2) 0.28009(12) -0.00673(6) 0.0401(5) Uani 1 1 d . . . . .
H49 H 1.060074 0.254612 -0.015838 0.048 Uiso 1 1 calc R U . . .
C182 C 1.26688(18) 0.54528(10) 0.63512(5) 0.0287(4) Uani 1 1 d . . . . .
H182 H 1.216502 0.509420 0.643057 0.034 Uiso 1 1 calc R U . . .
C2 C 0.8325(2) 0.45637(13) 0.17257(5) 0.0379(5) Uani 1 1 d . . . . .
H2A H 0.791489 0.416435 0.176570 0.057 Uiso 1 1 calc R U . . .
H2B H 0.788601 0.486914 0.156980 0.057 Uiso 1 1 calc R U . . .
H2C H 0.836245 0.478415 0.194773 0.057 Uiso 1 1 calc R U . . .
C62 C 0.7681(2) 0.53447(13) -0.06260(6) 0.0416(5) Uani 1 1 d . . . . .
H62 H 0.830540 0.521717 -0.080096 0.050 Uiso 1 1 calc R U . . .
C239 C 0.9531(2) 0.93565(11) 0.47380(6) 0.0378(5) Uani 1 1 d . . . . .
H23A H 0.953530 0.983930 0.471284 0.057 Uiso 1 1 calc R U . . .
H23B H 1.035429 0.914008 0.471969 0.057 Uiso 1 1 calc R U . . .
H23C H 0.913452 0.925430 0.496537 0.057 Uiso 1 1 calc R U . . .
C76 C -0.4896(2) 1.24329(11) 0.05485(7) 0.0386(5) Uani 1 1 d . . . . .
H76 H -0.448362 1.269742 0.038367 0.046 Uiso 1 1 calc R U . . .
C36 C 1.4355(2) 0.11653(10) 0.29443(6) 0.0361(5) Uani 1 1 d . . . . .
H36 H 1.398987 0.095174 0.313967 0.043 Uiso 1 1 calc R U . . .
C202 C 1.1478(2) 0.70419(12) 0.48757(5) 0.0369(5) Uani 1 1 d . . . . .
H20D H 1.188938 0.743157 0.480903 0.055 Uiso 1 1 calc R U . . .
H20E H 1.135366 0.680017 0.466666 0.055 Uiso 1 1 calc R U . . .
H20F H 1.196399 0.674866 0.502583 0.055 Uiso 1 1 calc R U . . .
C190 C 1.4373(2) 0.53779(11) 0.58450(6) 0.0379(5) Uani 1 1 d . . . . .
H190 H 1.405277 0.579938 0.576171 0.045 Uiso 1 1 calc R U . . .
C29 C 1.4472(2) 0.29140(12) 0.37755(6) 0.0386(5) Uani 1 1 d . . . . .
H29 H 1.526338 0.298583 0.381550 0.046 Uiso 1 1 calc R U . . .
C211 C 0.7979(2) 0.64028(11) 0.44206(6) 0.0378(5) Uani 1 1 d . . . . .
H211 H 0.877883 0.621000 0.436804 0.045 Uiso 1 1 calc R U . . .
C172 C 1.4309(2) 0.79250(13) 0.53331(6) 0.0406(5) Uani 1 1 d . . . . .
H172 H 1.508002 0.768281 0.530166 0.049 Uiso 1 1 calc R U . . .
C121 C 0.4367(2) 0.97058(13) 0.20415(6) 0.0389(5) Uani 1 1 d . . . . .
H121 H 0.515914 0.950890 0.198096 0.047 Uiso 1 1 calc R U . . .
C236 C 0.5108(2) 1.07917(11) 0.38653(6) 0.0380(5) Uani 1 1 d . . . . .
H236 H 0.552233 1.105762 0.370165 0.046 Uiso 1 1 calc R U . . .
C79 C -0.0388(2) 1.10496(11) 0.14243(5) 0.0360(5) Uani 1 1 d . . . . .
H79A H -0.081606 1.099393 0.165293 0.054 Uiso 1 1 calc R U . . .
H79B H -0.031752 1.152302 0.138094 0.054 Uiso 1 1 calc R U . . .
H79C H 0.041120 1.080279 0.141895 0.054 Uiso 1 1 calc R U . . .
C131 C 0.2344(2) 0.74400(12) 0.38461(6) 0.0391(5) Uani 1 1 d . . . . .
H131 H 0.170865 0.743469 0.402374 0.047 Uiso 1 1 calc R U . . .
C78 C 0.0671(2) 0.92285(12) 0.35858(6) 0.0385(5) Uani 1 1 d . . . . .
H78 H 0.009764 0.904625 0.374257 0.046 Uiso 1 1 calc R U . . .
C175 C 1.0137(2) 0.85092(11) 0.63754(6) 0.0366(5) Uani 1 1 d . . . . .
H175 H 0.944537 0.854678 0.625095 0.044 Uiso 1 1 calc R U . . .
C220 C 0.9255(2) 0.74691(12) 0.30342(5) 0.0381(5) Uani 1 1 d . . . . .
H220 H 0.983285 0.764755 0.287747 0.046 Uiso 1 1 calc R U . . .
C178 C 1.2193(2) 0.84028(12) 0.67510(6) 0.0397(5) Uani 1 1 d . . . . .
H178 H 1.287457 0.836561 0.687978 0.048 Uiso 1 1 calc R U . . .
C67 C 0.4173(2) 0.72256(13) 0.08717(6) 0.0394(5) Uani 1 1 d . . . . .
C13 C 1.2108(2) 0.53201(11) 0.21105(6) 0.0396(5) Uani 1 1 d . . . . .
H13 H 1.132770 0.555337 0.212493 0.048 Uiso 1 1 calc R U . . .
C138 C 0.4838(2) 0.59111(11) 0.28019(7) 0.0415(5) Uani 1 1 d . . . . .
H138 H 0.443319 0.566484 0.297714 0.050 Uiso 1 1 calc R U . . .
C19 C 1.0184(2) 0.52443(11) 0.30641(6) 0.0383(5) Uani 1 1 d . . . . .
H19 H 0.951566 0.528845 0.292988 0.046 Uiso 1 1 calc R U . . .
C185 C 1.4351(2) 0.62272(12) 0.70543(6) 0.0384(5) Uani 1 1 d . . . . .
H185 H 1.513369 0.632020 0.709066 0.046 Uiso 1 1 calc R U . . .
C226 C 0.76227(19) 0.95476(11) 0.31124(5) 0.0343(4) Uani 1 1 d . . . . .
H226 H 0.830423 0.976078 0.315083 0.041 Uiso 1 1 calc R U . . .
C228 C 0.6553(2) 0.89271(12) 0.27370(5) 0.0372(5) Uani 1 1 d . . . . .
C35 C 1.5356(3) 0.08276(12) 0.27541(6) 0.0440(6) Uani 1 1 d . . . . .
H35 H 1.565994 0.038963 0.281806 0.053 Uiso 1 1 calc R U . . .
C227 C 0.7583(2) 0.92277(13) 0.27903(5) 0.0393(5) Uani 1 1 d . . . . .
H227 H 0.823232 0.921677 0.261617 0.047 Uiso 1 1 calc R U . . .
C22 C 1.2170(2) 0.51213(13) 0.34674(6) 0.0421(5) Uani 1 1 d . . . . .
H22 H 1.282715 0.508090 0.360591 0.051 Uiso 1 1 calc R U . . .
C188 C 1.2019(2) 0.59906(13) 0.69468(6) 0.0405(5) Uani 1 1 d . . . . .
H188 H 1.122511 0.592008 0.690881 0.049 Uiso 1 1 calc R U . . .
C117 C 0.2007(2) 1.03061(11) 0.22261(6) 0.0427(5) Uani 1 1 d . . . . .
H117 H 0.121960 1.050868 0.228781 0.051 Uiso 1 1 calc R U . . .
C134 C 0.4895(2) 0.69013(13) 0.24330(6) 0.0442(6) Uani 1 1 d . . . . .
H134 H 0.453873 0.732071 0.235717 0.053 Uiso 1 1 calc R U . . .
C186 C 1.3403(2) 0.63913(12) 0.73081(6) 0.0415(5) Uani 1 1 d . . . . .
C100 C 0.1539(2) 0.95878(13) 0.37066(5) 0.0401(5) Uani 1 1 d . . . . .
C68 C 0.4626(2) 0.65971(13) 0.09843(6) 0.0452(6) Uani 1 1 d . . . . .
H68 H 0.426049 0.639888 0.118466 0.054 Uiso 1 1 calc R U . . .
C232 C 0.4991(2) 0.97474(14) 0.41852(6) 0.0459(6) Uani 1 1 d . . . . .
H232 H 0.532316 0.931051 0.424169 0.055 Uiso 1 1 calc R U . . .
C75 C -0.6036(2) 1.26927(12) 0.07058(8) 0.0487(6) Uani 1 1 d . . . . .
H75 H -0.639245 1.312371 0.064751 0.058 Uiso 1 1 calc R U . . .
C193 C 1.5342(2) 0.41264(12) 0.60930(6) 0.0432(6) Uani 1 1 d . . . . .
H193 H 1.567548 0.370707 0.617566 0.052 Uiso 1 1 calc R U . . .
C32 C 1.4460(2) 0.21260(12) 0.25627(6) 0.0439(6) Uani 1 1 d . . . . .
H32 H 1.416257 0.256392 0.249670 0.053 Uiso 1 1 calc R U . . .
C213 C 0.6008(3) 0.63536(13) 0.47185(6) 0.0430(6) Uani 1 1 d . . . . .
C109 C -0.3972(3) 0.80149(13) 0.14060(6) 0.0438(6) Uani 1 1 d . . . . .
C70 C 0.9974(3) 0.59366(12) 0.12833(7) 0.0491(7) Uani 1 1 d . . . . .
H70A H 1.001156 0.640647 0.122197 0.074 Uiso 1 1 calc R U . . .
H70B H 1.078641 0.570847 0.128453 0.074 Uiso 1 1 calc R U . . .
H70C H 0.955212 0.590313 0.151459 0.074 Uiso 1 1 calc R U . . .
C26 C 1.2122(2) 0.27307(12) 0.36567(6) 0.0383(5) Uani 1 1 d . . . . .
H26 H 1.132316 0.267893 0.361518 0.046 Uiso 1 1 calc R U . . .
C169 C 1.2016(3) 0.86472(12) 0.54250(6) 0.0470(6) Uani 1 1 d . . . . .
H169 H 1.124447 0.888991 0.545116 0.056 Uiso 1 1 calc R U . . .
C191 C 1.5409(3) 0.50409(13) 0.56664(6) 0.0460(6) Uani 1 1 d . . . . .
H191 H 1.578371 0.523185 0.546524 0.055 Uiso 1 1 calc R U . . .
C80 C 0.0385(3) 0.73179(11) 0.18893(6) 0.0432(6) Uani 1 1 d . . . . .
H80A H 0.081426 0.738379 0.166189 0.065 Uiso 1 1 calc R U . . .
H80B H -0.041931 0.755837 0.189538 0.065 Uiso 1 1 calc R U . . .
H80C H 0.032795 0.684203 0.192836 0.065 Uiso 1 1 calc R U . . .
C240 C 0.9972(3) 0.56930(12) 0.53491(7) 0.0482(6) Uani 1 1 d . . . . .
H24A H 1.039040 0.571425 0.511667 0.072 Uiso 1 1 calc R U . . .
H24B H 0.916486 0.592769 0.534750 0.072 Uiso 1 1 calc R U . . .
H24C H 0.992159 0.522666 0.541588 0.072 Uiso 1 1 calc R U . . .
C73 C -0.6114(2) 1.16556(16) 0.10445(6) 0.0493(6) Uani 1 1 d . . . . .
H73 H -0.652759 1.139717 0.121211 0.059 Uiso 1 1 calc R U . . .
C54 C 0.5902(2) 0.31385(12) 0.14819(6) 0.0416(5) Uani 1 1 d . . . . .
C219 C 0.8370(2) 0.71251(13) 0.29117(5) 0.0423(5) Uani 1 1 d . . . . .
C218 C 0.7497(2) 0.68603(14) 0.31357(6) 0.0446(6) Uani 1 1 d . . . . .
H218 H 0.690667 0.662913 0.304634 0.054 Uiso 1 1 calc R U . . .
C27 C 1.2347(2) 0.30229(13) 0.39701(6) 0.0436(5) Uani 1 1 d . . . . .
H27 H 1.171326 0.315967 0.414059 0.052 Uiso 1 1 calc R U . . .
C15 C 1.4164(2) 0.52090(13) 0.18663(6) 0.0420(5) Uani 1 1 d . . . . .
C55 C 0.7044(3) 0.27807(12) 0.14606(6) 0.0476(6) Uani 1 1 d . . . . .
H55 H 0.720361 0.239134 0.159732 0.057 Uiso 1 1 calc R U . . .
C235 C 0.3995(2) 1.10587(12) 0.40295(7) 0.0468(6) Uani 1 1 d . . . . .
H235 H 0.366475 1.150018 0.398118 0.056 Uiso 1 1 calc R U . . .
C20 C 1.0089(2) 0.55567(13) 0.33935(7) 0.0461(6) Uani 1 1 d . . . . .
H20 H 0.936878 0.581286 0.347840 0.055 Uiso 1 1 calc R U . . .
C234 C 0.3392(3) 1.06544(14) 0.42649(6) 0.0466(6) Uani 1 1 d . . . . .
C21 C 1.1062(2) 0.54808(12) 0.35876(6) 0.0438(6) Uani 1 1 d . . . . .
C33 C 1.5473(3) 0.17970(14) 0.23705(7) 0.0530(7) Uani 1 1 d . . . . .
H33 H 1.585808 0.201179 0.217889 0.064 Uiso 1 1 calc R U . . .
C177 C 1.1092(2) 0.87458(12) 0.68872(6) 0.0437(5) Uani 1 1 d . . . . .
C102 C -0.2816(3) 0.77116(13) 0.13248(7) 0.0514(7) Uani 1 1 d . . . . .
H102 H -0.256786 0.728049 0.141141 0.062 Uiso 1 1 calc R U . . .
C187 C 1.2238(2) 0.62872(14) 0.72616(6) 0.0475(6) Uani 1 1 d . . . . .
H187 H 1.160690 0.641053 0.743497 0.057 Uiso 1 1 calc R U . . .
C74 C -0.6615(2) 1.22914(15) 0.09493(7) 0.0494(7) Uani 1 1 d . . . . .
C34 C 1.5897(2) 0.11520(13) 0.24671(6) 0.0453(6) Uani 1 1 d . . . . .
C14 C 1.3020(3) 0.55588(12) 0.18810(7) 0.0488(6) Uani 1 1 d . . . . .
H14 H 1.285708 0.594440 0.174176 0.059 Uiso 1 1 calc R U . . .
C192 C 1.5869(2) 0.44207(13) 0.57928(6) 0.0448(6) Uani 1 1 d . . . . .
C176 C 1.0080(2) 0.88158(12) 0.67051(6) 0.0450(5) Uani 1 1 d . . . . .
H176 H 0.936375 0.906388 0.679931 0.054 Uiso 1 1 calc R U . . .
C137 C 0.5960(3) 0.56394(12) 0.26505(8) 0.0532(7) Uani 1 1 d . . . . .
H137 H 0.631831 0.521730 0.272188 0.064 Uiso 1 1 calc R U . . .
C212 C 0.7184(3) 0.60585(12) 0.46444(7) 0.0511(7) Uani 1 1 d . . . . .
H212 H 0.744471 0.563802 0.474143 0.061 Uiso 1 1 calc R U . . .
C37 C 1.0089(3) 0.23908(13) 0.20607(7) 0.0542(7) Uani 1 1 d . . . . .
H37A H 1.053634 0.239837 0.183189 0.081 Uiso 1 1 calc R U . . .
H37B H 0.929159 0.263295 0.204863 0.081 Uiso 1 1 calc R U . . .
H37C H 1.001337 0.192874 0.213154 0.081 Uiso 1 1 calc R U . . .
C120 C 0.3972(3) 1.03527(14) 0.19273(6) 0.0495(6) Uani 1 1 d . . . . .
C136 C 0.6529(3) 0.60094(15) 0.23921(7) 0.0543(7) Uani 1 1 d . . . . .
C135 C 0.6029(3) 0.66355(16) 0.22777(6) 0.0532(7) Uani 1 1 d . . . . .
H135 H 0.644133 0.687452 0.210086 0.064 Uiso 1 1 calc R U . . .
C233 C 0.3871(3) 1.00043(15) 0.43473(6) 0.0516(6) Uani 1 1 d . . . . .
H233 H 0.344560 0.974174 0.450983 0.062 Uiso 1 1 calc R U . . .
C171 C 1.4050(3) 0.85326(14) 0.51620(7) 0.0537(7) Uani 1 1 d . . . . .
C119 C 0.2818(3) 1.06644(14) 0.20159(7) 0.0581(7) Uani 1 1 d . . . . .
H119 H 0.258152 1.110349 0.193773 0.070 Uiso 1 1 calc R U . . .
C170 C 1.2927(3) 0.89000(14) 0.52012(8) 0.0679(9) Uani 1 1 d . . . . .
H170 H 1.277411 0.931013 0.508093 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F78 C106 1.362(2) . ?
F8 C61 1.363(2) . ?
F36 C130 1.360(2) . ?
F238 C228 1.361(2) . ?
F3 C28 1.359(2) . ?
F6 C48 1.360(2) . ?
F63 C95 1.356(2) . ?
F7 C67 1.352(3) . ?
F5 C54 1.353(3) . ?
F196 C186 1.359(3) . ?
F2 C15 1.357(3) . ?
N40 C140 1.419(2) . ?
N40 C81 1.275(2) . ?
F223 C213 1.357(3) . ?
N200 H200 0.8600 . ?
N200 C204 1.422(2) . ?
N200 C199 1.278(2) . ?
F62 C109 1.359(3) . ?
N37 C82 1.425(2) . ?
N37 C86 1.271(2) . ?
F21 C100 1.359(2) . ?
F180 C177 1.364(2) . ?
F77 C74 1.357(3) . ?
N197 C166 1.415(2) . ?
N197 C198 1.266(2) . ?
N2 C38 1.417(2) . ?
N2 C4 1.270(3) . ?
F222 C219 1.352(2) . ?
F1 C21 1.362(2) . ?
F4 C34 1.352(3) . ?
F195 C192 1.348(3) . ?
N1 C5 1.413(2) . ?
N1 C3 1.276(3) . ?
F239 C120 1.362(3) . ?
F237 C234 1.352(3) . ?
C92 H92 0.9300 . ?
C92 C85 1.395(2) . ?
C92 C93 1.388(2) . ?
F181 C171 1.355(3) . ?
C85 C140 1.399(2) . ?
C85 C91 1.526(2) . ?
C140 C87 1.407(2) . ?
F35 C136 1.368(3) . ?
C93 C88 1.393(3) . ?
C93 C114 1.528(2) . ?
C97 H97 0.9300 . ?
C97 C90 1.394(3) . ?
C97 C96 1.387(3) . ?
C90 C91 1.528(2) . ?
C90 C89 1.389(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.396(3) . ?
C42 C41 1.395(2) . ?
C125 H125 0.9300 . ?
C125 C124 1.399(2) . ?
C125 C139 1.395(3) . ?
C43 C38 1.400(2) . ?
C43 C44 1.531(2) . ?
C88 H88 0.9300 . ?
C88 C87 1.390(3) . ?
C41 C40 1.385(3) . ?
C41 C57 1.522(2) . ?
C124 C82 1.397(2) . ?
C124 C112 1.522(2) . ?
C204 C203 1.395(2) . ?
C204 C205 1.410(3) . ?
C45 C44 1.524(2) . ?
C45 C46 1.392(3) . ?
C45 C50 1.393(3) . ?
C38 C39 1.405(3) . ?
C166 C161 1.399(2) . ?
C166 C165 1.402(3) . ?
C91 H91 0.9800 . ?
C91 C98 1.522(2) . ?
C82 C122 1.410(3) . ?
C103 C114 1.530(2) . ?
C103 C104 1.388(3) . ?
C103 C108 1.393(3) . ?
C203 C208 1.400(3) . ?
C203 C209 1.519(2) . ?
C58 C57 1.525(3) . ?
C58 C59 1.382(3) . ?
C58 C63 1.388(3) . ?
C87 C79 1.509(2) . ?
C208 H208 0.9300 . ?
C208 C207 1.389(3) . ?
C89 H89 0.9300 . ?
C89 C94 1.394(3) . ?
C64 C65 1.393(3) . ?
C64 C57 1.527(3) . ?
C64 C69 1.385(3) . ?
C98 C111 1.391(3) . ?
C98 C99 1.392(3) . ?
C86 C81 1.508(3) . ?
C86 C84 1.500(3) . ?
C161 C162 1.394(2) . ?
C161 C167 1.526(3) . ?
C207 C206 1.392(3) . ?
C207 C224 1.533(3) . ?
C139 C118 1.392(3) . ?
C139 C126 1.531(2) . ?
C81 C83 1.496(3) . ?
C51 C44 1.522(3) . ?
C51 C52 1.390(3) . ?
C51 C56 1.390(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.384(3) . ?
C9 C10 1.398(3) . ?
C162 H162 0.9300 . ?
C162 C163 1.384(3) . ?
C5 C10 1.394(2) . ?
C5 C6 1.401(3) . ?
C114 H114 0.9800 . ?
C114 C71 1.526(3) . ?
C198 C199 1.505(2) . ?
C198 C202 1.497(3) . ?
C199 C201 1.500(3) . ?
C104 H104 0.9300 . ?
C104 C105 1.397(3) . ?
C113 C115 1.380(3) . ?
C113 C112 1.529(2) . ?
C113 C77 1.396(3) . ?
C115 H115 0.9300 . ?
C115 C101 1.400(3) . ?
C168 C173 1.389(3) . ?
C168 C167 1.526(3) . ?
C168 C169 1.385(3) . ?
C71 C72 1.386(3) . ?
C71 C76 1.391(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.390(3) . ?
C163 C164 1.392(3) . ?
C163 C182 1.523(2) . ?
C40 H40 0.9300 . ?
C40 C39 1.392(3) . ?
C8 C7 1.396(3) . ?
C8 C24 1.520(3) . ?
C44 H44 0.9800 . ?
C108 H108 0.9300 . ?
C108 C107 1.392(3) . ?
C17 H17 0.9300 . ?
C17 C12 1.396(3) . ?
C17 C16 1.387(3) . ?
C112 H112 0.9800 . ?
C112 C116 1.526(3) . ?
C123 H123 0.9300 . ?
C123 C116 1.388(3) . ?
C123 C121 1.394(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.392(3) . ?
C57 H57 0.9800 . ?
C96 H96 0.9300 . ?
C96 C95 1.371(3) . ?
C111 H111 0.9300 . ?
C111 C110 1.392(3) . ?
C10 C11 1.535(3) . ?
C3 C4 1.502(3) . ?
C3 C1 1.503(3) . ?
C206 H206 0.9300 . ?
C206 C205 1.392(3) . ?
C205 C239 1.503(2) . ?
C116 C117 1.389(3) . ?
C217 H217 0.9300 . ?
C217 C216 1.384(3) . ?
C217 C218 1.399(3) . ?
C12 C11 1.517(3) . ?
C12 C13 1.394(3) . ?
C215 H215 0.9300 . ?
C215 C210 1.389(3) . ?
C215 C214 1.393(3) . ?
C179 H179 0.9300 . ?
C179 C174 1.403(3) . ?
C179 C178 1.386(3) . ?
C221 H221 0.9300 . ?
C221 C216 1.395(3) . ?
C221 C220 1.383(3) . ?
C50 H50 0.9300 . ?
C50 C49 1.391(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.398(3) . ?
C118 H118 0.9300 . ?
C118 C122 1.391(3) . ?
C209 H209 0.9800 . ?
C209 C210 1.526(3) . ?
C209 C216 1.524(2) . ?
C201 H20A 0.9600 . ?
C201 H20B 0.9600 . ?
C201 H20C 0.9600 . ?
C106 C107 1.373(3) . ?
C106 C105 1.374(3) . ?
C39 C70 1.500(3) . ?
C173 H173 0.9300 . ?
C173 C172 1.393(3) . ?
C31 C24 1.525(3) . ?
C31 C36 1.390(3) . ?
C31 C32 1.386(3) . ?
C128 H128 0.9300 . ?
C128 C127 1.388(3) . ?
C128 C129 1.400(3) . ?
C77 H77 0.9300 . ?
C77 C78 1.382(3) . ?
C127 C126 1.529(2) . ?
C127 C132 1.391(3) . ?
C167 H167 0.9800 . ?
C167 C174 1.524(2) . ?
C23 H23 0.9300 . ?
C23 C18 1.403(3) . ?
C23 C22 1.387(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.394(3) . ?
C210 C211 1.394(3) . ?
C4 C2 1.504(3) . ?
C183 C184 1.381(3) . ?
C183 C182 1.528(3) . ?
C183 C188 1.393(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C214 H214 0.9300 . ?
C214 C213 1.376(4) . ?
C122 C80 1.511(3) . ?
C164 H164 0.9300 . ?
C164 C165 1.392(3) . ?
C174 C175 1.393(3) . ?
C25 C30 1.385(3) . ?
C25 C24 1.529(3) . ?
C25 C26 1.395(3) . ?
C224 H224 0.9800 . ?
C224 C225 1.527(3) . ?
C224 C231 1.517(3) . ?
C165 C240 1.508(3) . ?
C69 H69 0.9300 . ?
C69 C68 1.395(3) . ?
C225 C230 1.392(3) . ?
C225 C226 1.392(3) . ?
C189 C194 1.401(3) . ?
C189 C182 1.523(3) . ?
C189 C190 1.390(3) . ?
C107 H107 0.9300 . ?
C126 H126 0.9800 . ?
C126 C133 1.518(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.389(3) . ?
C18 C11 1.524(3) . ?
C18 C19 1.394(3) . ?
C105 H105 0.9300 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C63 H63 0.9300 . ?
C63 C62 1.387(3) . ?
C230 H230 0.9300 . ?
C230 C229 1.396(3) . ?
C95 C94 1.371(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.358(3) . ?
C133 C138 1.402(3) . ?
C133 C134 1.385(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.394(3) . ?
C61 C62 1.367(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.376(4) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.390(3) . ?
C184 H184 0.9300 . ?
C184 C185 1.393(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.383(3) . ?
C94 H94 0.9300 . ?
C194 H194 0.9300 . ?
C194 C193 1.374(3) . ?
C129 H129 0.9300 . ?
C129 C130 1.377(3) . ?
C231 C236 1.400(3) . ?
C231 C232 1.390(3) . ?
C99 H99 0.9300 . ?
C99 C102 1.402(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.376(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.373(3) . ?
C24 H24 0.9800 . ?
C132 H132 0.9300 . ?
C132 C131 1.392(3) . ?
C110 H110 0.9300 . ?
C110 C109 1.376(4) . ?
C11 H11 0.9800 . ?
C72 H72 0.9300 . ?
C72 C73 1.393(3) . ?
C28 C29 1.361(3) . ?
C28 C27 1.374(3) . ?
C6 C37 1.503(3) . ?
C101 H101 0.9300 . ?
C101 C100 1.375(3) . ?
C130 C131 1.371(3) . ?
C48 C49 1.356(4) . ?
C229 H229 0.9300 . ?
C229 C228 1.374(3) . ?
C49 H49 0.9300 . ?
C182 H182 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C62 H62 0.9300 . ?
C239 H23A 0.9600 . ?
C239 H23B 0.9600 . ?
C239 H23C 0.9600 . ?
C76 H76 0.9300 . ?
C76 C75 1.395(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.379(3) . ?
C202 H20D 0.9600 . ?
C202 H20E 0.9600 . ?
C202 H20F 0.9600 . ?
C190 H190 0.9300 . ?
C190 C191 1.387(3) . ?
C29 H29 0.9300 . ?
C211 H211 0.9300 . ?
C211 C212 1.394(4) . ?
C172 H172 0.9300 . ?
C172 C171 1.370(4) . ?
C121 H121 0.9300 . ?
C121 C120 1.380(4) . ?
C236 H236 0.9300 . ?
C236 C235 1.384(3) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C131 H131 0.9300 . ?
C78 H78 0.9300 . ?
C78 C100 1.374(3) . ?
C175 H175 0.9300 . ?
C175 C176 1.391(3) . ?
C220 H220 0.9300 . ?
C220 C219 1.373(3) . ?
C178 H178 0.9300 . ?
C178 C177 1.388(4) . ?
C67 C68 1.364(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(4) . ?
C138 H138 0.9300 . ?
C138 C137 1.377(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(3) . ?
C185 H185 0.9300 . ?
C185 C186 1.373(3) . ?
C226 H226 0.9300 . ?
C226 C227 1.390(3) . ?
C228 C227 1.379(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.378(4) . ?
C227 H227 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.390(4) . ?
C188 H188 0.9300 . ?
C188 C187 1.390(3) . ?
C117 H117 0.9300 . ?
C117 C119 1.394(4) . ?
C134 H134 0.9300 . ?
C134 C135 1.390(4) . ?
C186 C187 1.358(4) . ?
C68 H68 0.9300 . ?
C232 H232 0.9300 . ?
C232 C233 1.381(4) . ?
C75 H75 0.9300 . ?
C75 C74 1.370(4) . ?
C193 H193 0.9300 . ?
C193 C192 1.382(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(3) . ?
C213 C212 1.373(4) . ?
C109 C102 1.363(4) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.383(3) . ?
C169 H169 0.9300 . ?
C169 C170 1.392(4) . ?
C191 H191 0.9300 . ?
C191 C192 1.370(4) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C240 H24A 0.9600 . ?
C240 H24B 0.9600 . ?
C240 H24C 0.9600 . ?
C73 H73 0.9300 . ?
C73 C74 1.372(4) . ?
C54 C55 1.374(4) . ?
C219 C218 1.373(3) . ?
C218 H218 0.9300 . ?
C27 H27 0.9300 . ?
C15 C14 1.371(4) . ?
C55 H55 0.9300 . ?
C235 H235 0.9300 . ?
C235 C234 1.369(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.351(4) . ?
C234 C233 1.377(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.365(4) . ?
C177 C176 1.360(4) . ?
C102 H102 0.9300 . ?
C187 H187 0.9300 . ?
C14 H14 0.9300 . ?
C176 H176 0.9300 . ?
C137 H137 0.9300 . ?
C137 C136 1.365(4) . ?
C212 H212 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C120 C119 1.372(4) . ?
C136 C135 1.378(4) . ?
C135 H135 0.9300 . ?
C233 H233 0.9300 . ?
C171 C170 1.365(5) . ?
C119 H119 0.9300 . ?
C170 H170 0.9300 . ?

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
C81 N40 C140 121.10(15) . . ?
C204 N200 H200 119.7 . . ?
C199 N200 H200 119.7 . . ?
C199 N200 C204 120.61(16) . . ?
C86 N37 C82 121.30(16) . . ?
C198 N197 C166 123.50(16) . . ?
C4 N2 C38 121.89(17) . . ?
C3 N1 C5 121.55(17) . . ?
C85 C92 H92 119.3 . . ?
C93 C92 H92 119.3 . . ?
C93 C92 C85 121.42(16) . . ?
C92 C85 C140 119.45(15) . . ?
C92 C85 C91 121.00(15) . . ?
C140 C85 C91 119.54(15) . . ?
C85 C140 N40 119.51(15) . . ?
C85 C140 C87 120.26(15) . . ?
C87 C140 N40 119.89(15) . . ?
C92 C93 C88 118.05(16) . . ?
C92 C93 C114 122.42(15) . . ?
C88 C93 C114 119.51(16) . . ?
C90 C97 H97 119.2 . . ?
C96 C97 H97 119.2 . . ?
C96 C97 C90 121.63(17) . . ?
C97 C90 C91 117.35(15) . . ?
C89 C90 C97 118.39(16) . . ?
C89 C90 C91 124.25(16) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.49(16) . . ?
C124 C125 H125 119.2 . . ?
C139 C125 H125 119.2 . . ?
C139 C125 C124 121.65(16) . . ?
C42 C43 C38 118.38(16) . . ?
C42 C43 C44 123.39(15) . . ?
C38 C43 C44 118.17(16) . . ?
C93 C88 H88 118.7 . . ?
C87 C88 C93 122.57(17) . . ?
C87 C88 H88 118.7 . . ?
C42 C41 C57 123.15(16) . . ?
C40 C41 C42 118.65(17) . . ?
C40 C41 C57 118.04(16) . . ?
C125 C124 C112 121.05(15) . . ?
C82 C124 C125 119.25(16) . . ?
C82 C124 C112 119.70(16) . . ?
C203 C204 N200 120.01(16) . . ?
C203 C204 C205 120.57(16) . . ?
C205 C204 N200 119.14(15) . . ?
C46 C45 C44 122.77(17) . . ?
C46 C45 C50 117.91(18) . . ?
C50 C45 C44 119.30(17) . . ?
C43 C38 N2 120.10(16) . . ?
C43 C38 C39 121.21(17) . . ?
C39 C38 N2 118.25(16) . . ?
C161 C166 N197 119.67(16) . . ?
C161 C166 C165 120.96(16) . . ?
C165 C166 N197 118.76(16) . . ?
C85 C91 C90 110.86(13) . . ?
C85 C91 H91 106.5 . . ?
C90 C91 H91 106.5 . . ?
C98 C91 C85 112.22(14) . . ?
C98 C91 C90 113.67(14) . . ?
C98 C91 H91 106.5 . . ?
C124 C82 N37 119.58(16) . . ?
C124 C82 C122 120.11(16) . . ?
C122 C82 N37 119.91(16) . . ?
C104 C103 C114 122.44(17) . . ?
C104 C103 C108 118.25(17) . . ?
C108 C103 C114 119.15(17) . . ?
C204 C203 C208 118.82(16) . . ?
C204 C203 C209 119.83(16) . . ?
C208 C203 C209 121.34(15) . . ?
C59 C58 C57 122.76(18) . . ?
C59 C58 C63 118.14(18) . . ?
C63 C58 C57 119.10(17) . . ?
C140 C87 C79 120.87(17) . . ?
C88 C87 C140 118.25(16) . . ?
C88 C87 C79 120.84(17) . . ?
C203 C208 H208 119.1 . . ?
C207 C208 C203 121.85(16) . . ?
C207 C208 H208 119.1 . . ?
C90 C89 H89 119.7 . . ?
C90 C89 C94 120.61(18) . . ?
C94 C89 H89 119.7 . . ?
C65 C64 C57 119.39(17) . . ?
C69 C64 C65 118.13(19) . . ?
C69 C64 C57 122.49(17) . . ?
C111 C98 C91 121.87(16) . . ?
C111 C98 C99 118.38(19) . . ?
C99 C98 C91 119.74(18) . . ?
N37 C86 C81 116.24(17) . . ?
N37 C86 C84 126.03(16) . . ?
C84 C86 C81 117.73(16) . . ?
C166 C161 C167 118.25(16) . . ?
C162 C161 C166 118.85(17) . . ?
C162 C161 C167 122.86(16) . . ?
C208 C207 C206 118.10(17) . . ?
C208 C207 C224 122.77(16) . . ?
C206 C207 C224 119.13(16) . . ?
C125 C139 C126 122.62(16) . . ?
C118 C139 C125 117.92(17) . . ?
C118 C139 C126 119.44(16) . . ?
N40 C81 C86 116.05(17) . . ?
N40 C81 C83 126.52(16) . . ?
C83 C81 C86 117.42(16) . . ?
C52 C51 C44 122.30(17) . . ?
C56 C51 C44 119.41(18) . . ?
C56 C51 C52 118.28(19) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.12(17) . . ?
C10 C9 H9 119.4 . . ?
C161 C162 H162 119.3 . . ?
C163 C162 C161 121.40(17) . . ?
C163 C162 H162 119.3 . . ?
C10 C5 N1 120.03(17) . . ?
C10 C5 C6 121.83(17) . . ?
C6 C5 N1 117.62(16) . . ?
C93 C114 C103 111.23(14) . . ?
C93 C114 H114 107.0 . . ?
C103 C114 H114 107.0 . . ?
C71 C114 C93 111.87(15) . . ?
C71 C114 C103 112.29(15) . . ?
C71 C114 H114 107.0 . . ?
N197 C198 C199 114.90(16) . . ?
N197 C198 C202 126.95(17) . . ?
C202 C198 C199 118.13(15) . . ?
N200 C199 C198 116.38(16) . . ?
N200 C199 C201 125.90(16) . . ?
C201 C199 C198 117.72(15) . . ?
C103 C104 H104 119.5 . . ?
C103 C104 C105 120.93(18) . . ?
C105 C104 H104 119.5 . . ?
C115 C113 C112 124.01(17) . . ?
C115 C113 C77 118.33(17) . . ?
C77 C113 C112 117.66(16) . . ?
C113 C115 H115 119.6 . . ?
C113 C115 C101 120.79(18) . . ?
C101 C115 H115 119.6 . . ?
C173 C168 C167 122.84(17) . . ?
C169 C168 C173 117.9(2) . . ?
C169 C168 C167 119.2(2) . . ?
C72 C71 C114 122.11(18) . . ?
C72 C71 C76 118.5(2) . . ?
C76 C71 C114 119.33(19) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 C64 121.7(2) . . ?
C66 C65 H65 119.2 . . ?
C162 C163 C164 118.60(17) . . ?
C162 C163 C182 123.00(16) . . ?
C164 C163 C182 118.27(17) . . ?
C41 C40 H40 119.0 . . ?
C41 C40 C39 122.03(17) . . ?
C39 C40 H40 119.0 . . ?
C9 C8 C7 118.80(18) . . ?
C9 C8 C24 123.18(17) . . ?
C7 C8 C24 117.85(17) . . ?
C43 C44 H44 106.0 . . ?
C45 C44 C43 114.86(15) . . ?
C45 C44 H44 106.0 . . ?
C51 C44 C43 111.61(15) . . ?
C51 C44 C45 111.66(15) . . ?
C51 C44 H44 106.0 . . ?
C103 C108 H108 119.1 . . ?
C107 C108 C103 121.73(19) . . ?
C107 C108 H108 119.1 . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C12 121.4(2) . . ?
C124 C112 C113 110.39(14) . . ?
C124 C112 H112 106.5 . . ?
C124 C112 C116 112.33(15) . . ?
C113 C112 H112 106.5 . . ?
C116 C112 C113 114.04(15) . . ?
C116 C112 H112 106.5 . . ?
C116 C123 H123 119.3 . . ?
C116 C123 C121 121.4(2) . . ?
C121 C123 H123 119.3 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.3(2) . . ?
C47 C46 H46 119.4 . . ?
C41 C57 C58 113.54(15) . . ?
C41 C57 C64 110.83(15) . . ?
C41 C57 H57 106.3 . . ?
C58 C57 C64 112.97(15) . . ?
C58 C57 H57 106.3 . . ?
C64 C57 H57 106.3 . . ?
C97 C96 H96 121.0 . . ?
C95 C96 C97 117.94(18) . . ?
C95 C96 H96 121.0 . . ?
C98 C111 H111 119.4 . . ?
C98 C111 C110 121.3(2) . . ?
C110 C111 H111 119.4 . . ?
C9 C10 C11 123.00(16) . . ?
C5 C10 C9 118.54(17) . . ?
C5 C10 C11 118.41(16) . . ?
N1 C3 C4 114.97(19) . . ?
N1 C3 C1 127.22(18) . . ?
C4 C3 C1 117.81(18) . . ?
C207 C206 H206 118.9 . . ?
C207 C206 C205 122.13(17) . . ?
C205 C206 H206 118.9 . . ?
C204 C205 C239 120.51(17) . . ?
C206 C205 C204 118.53(16) . . ?
C206 C205 C239 120.94(17) . . ?
C123 C116 C112 121.43(17) . . ?
C123 C116 C117 118.7(2) . . ?
C117 C116 C112 119.84(19) . . ?
C216 C217 H217 119.5 . . ?
C216 C217 C218 121.04(19) . . ?
C218 C217 H217 119.5 . . ?
C17 C12 C11 123.23(18) . . ?
C13 C12 C17 117.7(2) . . ?
C13 C12 C11 119.0(2) . . ?
C210 C215 H215 119.1 . . ?
C210 C215 C214 121.83(19) . . ?
C214 C215 H215 119.1 . . ?
C174 C179 H179 119.3 . . ?
C178 C179 H179 119.3 . . ?
C178 C179 C174 121.4(2) . . ?
C216 C221 H221 119.2 . . ?
C220 C221 H221 119.2 . . ?
C220 C221 C216 121.70(18) . . ?
C45 C50 H50 119.3 . . ?
C49 C50 C45 121.3(2) . . ?
C49 C50 H50 119.3 . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.5(2) . . ?
C53 C52 H52 119.3 . . ?
C139 C118 H118 118.9 . . ?
C122 C118 C139 122.25(17) . . ?
C122 C118 H118 118.9 . . ?
C203 C209 H209 106.5 . . ?
C203 C209 C210 112.09(15) . . ?
C203 C209 C216 110.31(15) . . ?
C210 C209 H209 106.5 . . ?
C216 C209 H209 106.5 . . ?
C216 C209 C210 114.43(15) . . ?
C199 C201 H20A 109.5 . . ?
C199 C201 H20B 109.5 . . ?
C199 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
F78 C106 C107 118.91(19) . . ?
F78 C106 C105 118.46(19) . . ?
C107 C106 C105 122.63(19) . . ?
C38 C39 C70 120.93(18) . . ?
C40 C39 C38 118.17(17) . . ?
C40 C39 C70 120.90(18) . . ?
C168 C173 H173 119.2 . . ?
C168 C173 C172 121.5(2) . . ?
C172 C173 H173 119.2 . . ?
C36 C31 C24 119.75(18) . . ?
C32 C31 C24 122.51(18) . . ?
C32 C31 C36 117.7(2) . . ?
C127 C128 H128 119.3 . . ?
C127 C128 C129 121.49(19) . . ?
C129 C128 H128 119.3 . . ?
C113 C77 H77 119.0 . . ?
C78 C77 C113 121.99(18) . . ?
C78 C77 H77 119.0 . . ?
C128 C127 C126 122.40(18) . . ?
C128 C127 C132 117.93(18) . . ?
C132 C127 C126 119.50(17) . . ?
C161 C167 H167 105.9 . . ?
C168 C167 C161 111.77(16) . . ?
C168 C167 H167 105.9 . . ?
C174 C167 C161 115.82(15) . . ?
C174 C167 C168 110.65(15) . . ?
C174 C167 H167 105.9 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C18 120.9(2) . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.85(19) . . ?
C60 C59 H59 119.6 . . ?
C215 C210 C209 121.38(17) . . ?
C215 C210 C211 118.41(19) . . ?
C211 C210 C209 120.21(19) . . ?
C217 C216 C221 118.14(17) . . ?
C217 C216 C209 124.00(17) . . ?
C221 C216 C209 117.85(16) . . ?
N2 C4 C3 115.45(19) . . ?
N2 C4 C2 126.75(18) . . ?
C3 C4 C2 117.80(18) . . ?
C184 C183 C182 121.96(19) . . ?
C184 C183 C188 118.81(19) . . ?
C188 C183 C182 119.23(18) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C215 C214 H214 121.2 . . ?
C213 C214 C215 117.6(2) . . ?
C213 C214 H214 121.2 . . ?
C82 C122 C80 120.70(17) . . ?
C118 C122 C82 118.82(16) . . ?
C118 C122 C80 120.45(17) . . ?
C163 C164 H164 119.0 . . ?
C165 C164 C163 122.07(18) . . ?
C165 C164 H164 119.0 . . ?
C179 C174 C167 122.57(18) . . ?
C175 C174 C179 117.79(18) . . ?
C175 C174 C167 119.64(17) . . ?
C30 C25 C24 122.65(18) . . ?
C30 C25 C26 118.35(19) . . ?
C26 C25 C24 118.99(18) . . ?
C207 C224 H224 106.9 . . ?
C225 C224 C207 110.66(15) . . ?
C225 C224 H224 106.9 . . ?
C231 C224 C207 111.90(15) . . ?
C231 C224 H224 106.9 . . ?
C231 C224 C225 113.27(16) . . ?
C166 C165 C240 121.32(17) . . ?
C164 C165 C166 118.06(17) . . ?
C164 C165 C240 120.61(18) . . ?
C64 C69 H69 119.6 . . ?
C64 C69 C68 120.9(2) . . ?
C68 C69 H69 119.6 . . ?
C230 C225 C224 122.66(18) . . ?
C226 C225 C224 119.38(17) . . ?
C226 C225 C230 117.81(18) . . ?
C194 C189 C182 118.99(18) . . ?
C190 C189 C194 117.9(2) . . ?
C190 C189 C182 123.07(17) . . ?
C108 C107 H107 121.1 . . ?
C106 C107 C108 117.88(19) . . ?
C106 C107 H107 121.1 . . ?
C139 C126 H126 106.8 . . ?
C127 C126 C139 111.34(15) . . ?
C127 C126 H126 106.8 . . ?
C133 C126 C139 112.21(16) . . ?
C133 C126 C127 112.42(15) . . ?
C133 C126 H126 106.8 . . ?
C25 C30 H30 119.9 . . ?
C25 C30 C29 120.3(2) . . ?
C29 C30 H30 119.9 . . ?
C23 C18 C11 122.66(18) . . ?
C19 C18 C23 118.14(18) . . ?
C19 C18 C11 119.20(18) . . ?
C104 C105 H105 120.7 . . ?
C106 C105 C104 118.55(19) . . ?
C106 C105 H105 120.7 . . ?
C86 C84 H84A 109.5 . . ?
C86 C84 H84B 109.5 . . ?
C86 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C58 C63 H63 119.2 . . ?
C62 C63 C58 121.7(2) . . ?
C62 C63 H63 119.2 . . ?
C225 C230 H230 119.2 . . ?
C225 C230 C229 121.53(19) . . ?
C229 C230 H230 119.2 . . ?
F63 C95 C96 118.01(19) . . ?
F63 C95 C94 119.32(19) . . ?
C96 C95 C94 122.67(19) . . ?
C59 C60 H60 120.7 . . ?
C61 C60 C59 118.7(2) . . ?
C61 C60 H60 120.7 . . ?
C138 C133 C126 119.6(2) . . ?
C134 C133 C126 122.22(19) . . ?
C134 C133 C138 118.2(2) . . ?
C51 C56 H56 119.4 . . ?
C51 C56 C55 121.3(2) . . ?
C55 C56 H56 119.4 . . ?
F8 C61 C62 118.0(2) . . ?
C60 C61 F8 119.1(2) . . ?
C60 C61 C62 122.8(2) . . ?
C65 C66 H66 121.0 . . ?
C67 C66 C65 118.01(19) . . ?
C67 C66 H66 121.0 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C8 C7 H7 119.0 . . ?
C6 C7 C8 122.08(19) . . ?
C6 C7 H7 119.0 . . ?
C183 C184 H184 120.1 . . ?
C183 C184 C185 119.8(2) . . ?
C185 C184 H184 120.1 . . ?
C46 C47 H47 121.0 . . ?
C48 C47 C46 118.1(2) . . ?
C48 C47 H47 121.0 . . ?
C89 C94 H94 120.6 . . ?
C95 C94 C89 118.75(18) . . ?
C95 C94 H94 120.6 . . ?
C189 C194 H194 119.3 . . ?
C193 C194 C189 121.4(2) . . ?
C193 C194 H194 119.3 . . ?
C128 C129 H129 121.0 . . ?
C130 C129 C128 117.9(2) . . ?
C130 C129 H129 121.0 . . ?
C236 C231 C224 120.03(19) . . ?
C232 C231 C224 122.10(19) . . ?
C232 C231 C236 117.8(2) . . ?
C98 C99 H99 119.5 . . ?
C98 C99 C102 121.0(2) . . ?
C102 C99 H99 119.5 . . ?
C52 C53 H53 121.0 . . ?
C54 C53 C52 117.9(2) . . ?
C54 C53 H53 121.0 . . ?
C17 C16 H16 120.8 . . ?
C15 C16 C17 118.5(2) . . ?
C15 C16 H16 120.8 . . ?
C8 C24 C31 110.46(15) . . ?
C8 C24 C25 113.59(16) . . ?
C8 C24 H24 106.2 . . ?
C31 C24 C25 113.48(16) . . ?
C31 C24 H24 106.2 . . ?
C25 C24 H24 106.2 . . ?
C127 C132 H132 119.1 . . ?
C127 C132 C131 121.82(19) . . ?
C131 C132 H132 119.1 . . ?
C111 C110 H110 120.9 . . ?
C109 C110 C111 118.1(2) . . ?
C109 C110 H110 120.9 . . ?
C10 C11 H11 105.9 . . ?
C12 C11 C10 111.46(16) . . ?
C12 C11 C18 111.42(15) . . ?
C12 C11 H11 105.9 . . ?
C18 C11 C10 115.35(16) . . ?
C18 C11 H11 105.9 . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C73 120.9(2) . . ?
C73 C72 H72 119.6 . . ?
F3 C28 C29 119.8(2) . . ?
F3 C28 C27 118.3(2) . . ?
C29 C28 C27 122.0(2) . . ?
C5 C6 C37 121.47(19) . . ?
C7 C6 C5 117.51(17) . . ?
C7 C6 C37 121.02(19) . . ?
C115 C101 H101 120.7 . . ?
C100 C101 C115 118.54(18) . . ?
C100 C101 H101 120.7 . . ?
F36 C130 C129 117.9(2) . . ?
F36 C130 C131 119.4(2) . . ?
C131 C130 C129 122.75(19) . . ?
F6 C48 C47 118.3(2) . . ?
C49 C48 F6 119.2(2) . . ?
C49 C48 C47 122.5(2) . . ?
C230 C229 H229 120.9 . . ?
C228 C229 C230 118.1(2) . . ?
C228 C229 H229 120.9 . . ?
C50 C49 H49 120.6 . . ?
C48 C49 C50 118.8(2) . . ?
C48 C49 H49 120.6 . . ?
C163 C182 C183 113.43(16) . . ?
C163 C182 C189 111.59(15) . . ?
C163 C182 H182 106.2 . . ?
C183 C182 H182 106.2 . . ?
C189 C182 C183 112.56(16) . . ?
C189 C182 H182 106.2 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C63 C62 H62 121.1 . . ?
C61 C62 C63 117.8(2) . . ?
C61 C62 H62 121.1 . . ?
C205 C239 H23A 109.5 . . ?
C205 C239 H23B 109.5 . . ?
C205 C239 H23C 109.5 . . ?
H23A C239 H23B 109.5 . . ?
H23A C239 H23C 109.5 . . ?
H23B C239 H23C 109.5 . . ?
C71 C76 H76 119.3 . . ?
C71 C76 C75 121.5(2) . . ?
C75 C76 H76 119.3 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.6(2) . . ?
C35 C36 H36 119.2 . . ?
C198 C202 H20D 109.5 . . ?
C198 C202 H20E 109.5 . . ?
C198 C202 H20F 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
C189 C190 H190 119.3 . . ?
C191 C190 C189 121.3(2) . . ?
C191 C190 H190 119.3 . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.7(2) . . ?
C28 C29 H29 120.2 . . ?
C210 C211 H211 119.6 . . ?
C210 C211 C212 120.7(2) . . ?
C212 C211 H211 119.6 . . ?
C173 C172 H172 120.9 . . ?
C171 C172 C173 118.1(2) . . ?
C171 C172 H172 120.9 . . ?
C123 C121 H121 121.1 . . ?
C120 C121 C123 117.8(2) . . ?
C120 C121 H121 121.1 . . ?
C231 C236 H236 119.1 . . ?
C235 C236 C231 121.8(2) . . ?
C235 C236 H236 119.1 . . ?
C87 C79 H79A 109.5 . . ?
C87 C79 H79B 109.5 . . ?
C87 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C132 C131 H131 121.0 . . ?
C130 C131 C132 118.1(2) . . ?
C130 C131 H131 121.0 . . ?
C77 C78 H78 121.1 . . ?
C100 C78 C77 117.85(19) . . ?
C100 C78 H78 121.1 . . ?
C174 C175 H175 119.3 . . ?
C176 C175 C174 121.4(2) . . ?
C176 C175 H175 119.3 . . ?
C221 C220 H220 120.9 . . ?
C219 C220 C221 118.29(19) . . ?
C219 C220 H220 120.9 . . ?
C179 C178 H178 121.0 . . ?
C179 C178 C177 118.0(2) . . ?
C177 C178 H178 121.0 . . ?
F7 C67 C66 118.5(2) . . ?
F7 C67 C68 119.3(2) . . ?
C68 C67 C66 122.2(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C133 C138 H138 119.1 . . ?
C137 C138 C133 121.8(2) . . ?
C137 C138 H138 119.1 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C184 C185 H185 120.3 . . ?
C186 C185 C184 119.4(2) . . ?
C186 C185 H185 120.3 . . ?
C225 C226 H226 119.1 . . ?
C227 C226 C225 121.9(2) . . ?
C227 C226 H226 119.1 . . ?
F238 C228 C229 118.1(2) . . ?
F238 C228 C227 119.3(2) . . ?
C229 C228 C227 122.6(2) . . ?
C36 C35 H35 120.7 . . ?
C36 C35 C34 118.7(2) . . ?
C34 C35 H35 120.7 . . ?
C226 C227 H227 121.0 . . ?
C228 C227 C226 117.9(2) . . ?
C228 C227 H227 121.0 . . ?
C23 C22 H22 120.9 . . ?
C23 C22 C21 118.2(2) . . ?
C21 C22 H22 120.9 . . ?
C183 C188 H188 119.2 . . ?
C187 C188 C183 121.5(2) . . ?
C187 C188 H188 119.2 . . ?
C116 C117 H117 119.5 . . ?
C116 C117 C119 121.1(2) . . ?
C119 C117 H117 119.5 . . ?
C133 C134 H134 119.6 . . ?
C133 C134 C135 120.8(2) . . ?
C135 C134 H134 119.6 . . ?
F196 C186 C185 119.4(2) . . ?
C187 C186 F196 118.2(2) . . ?
C187 C186 C185 122.4(2) . . ?
F21 C100 C101 119.65(19) . . ?
F21 C100 C78 117.84(19) . . ?
C78 C100 C101 122.50(19) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 C69 119.1(2) . . ?
C67 C68 H68 120.5 . . ?
C231 C232 H232 119.5 . . ?
C233 C232 C231 121.0(2) . . ?
C233 C232 H232 119.5 . . ?
C76 C75 H75 121.1 . . ?
C74 C75 C76 117.8(2) . . ?
C74 C75 H75 121.1 . . ?
C194 C193 H193 120.7 . . ?
C194 C193 C192 118.6(2) . . ?
C192 C193 H193 120.7 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.5(2) . . ?
C33 C32 H32 119.3 . . ?
F223 C213 C214 118.3(2) . . ?
F223 C213 C212 118.8(2) . . ?
C212 C213 C214 122.8(2) . . ?
F62 C109 C110 118.4(2) . . ?
F62 C109 C102 118.6(2) . . ?
C102 C109 C110 123.0(2) . . ?
C39 C70 H70A 109.5 . . ?
C39 C70 H70B 109.5 . . ?
C39 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(2) . . ?
C27 C26 H26 119.2 . . ?
C168 C169 H169 119.3 . . ?
C168 C169 C170 121.4(2) . . ?
C170 C169 H169 119.3 . . ?
C190 C191 H191 120.7 . . ?
C192 C191 C190 118.6(2) . . ?
C192 C191 H191 120.7 . . ?
C122 C80 H80A 109.5 . . ?
C122 C80 H80B 109.5 . . ?
C122 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C165 C240 H24A 109.5 . . ?
C165 C240 H24B 109.5 . . ?
C165 C240 H24C 109.5 . . ?
H24A C240 H24B 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
C72 C73 H73 120.7 . . ?
C74 C73 C72 118.5(3) . . ?
C74 C73 H73 120.7 . . ?
F5 C54 C53 118.4(2) . . ?
F5 C54 C55 119.0(2) . . ?
C55 C54 C53 122.6(2) . . ?
F222 C219 C220 118.2(2) . . ?
F222 C219 C218 119.42(19) . . ?
C218 C219 C220 122.34(19) . . ?
C217 C218 H218 120.8 . . ?
C219 C218 C217 118.49(19) . . ?
C219 C218 H218 120.8 . . ?
C28 C27 C26 118.2(2) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
F2 C15 C16 118.6(2) . . ?
F2 C15 C14 118.7(2) . . ?
C14 C15 C16 122.6(2) . . ?
C56 C55 H55 120.8 . . ?
C54 C55 C56 118.4(2) . . ?
C54 C55 H55 120.8 . . ?
C236 C235 H235 120.9 . . ?
C234 C235 C236 118.1(2) . . ?
C234 C235 H235 120.9 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 H20 120.6 . . ?
F237 C234 C235 118.8(2) . . ?
F237 C234 C233 119.0(2) . . ?
C235 C234 C233 122.2(2) . . ?
F1 C21 C22 117.9(2) . . ?
C20 C21 F1 119.4(2) . . ?
C20 C21 C22 122.8(2) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.9(2) . . ?
C34 C33 H33 120.6 . . ?
F180 C177 C178 118.4(2) . . ?
C176 C177 F180 119.0(2) . . ?
C176 C177 C178 122.6(2) . . ?
C99 C102 H102 120.9 . . ?
C109 C102 C99 118.2(2) . . ?
C109 C102 H102 120.9 . . ?
C188 C187 H187 121.0 . . ?
C186 C187 C188 117.9(2) . . ?
C186 C187 H187 121.0 . . ?
F77 C74 C75 118.5(3) . . ?
F77 C74 C73 118.6(3) . . ?
C75 C74 C73 122.8(2) . . ?
F4 C34 C35 119.4(2) . . ?
F4 C34 C33 119.0(2) . . ?
C33 C34 C35 121.6(2) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.1(2) . . ?
C15 C14 H14 121.0 . . ?
F195 C192 C193 119.2(2) . . ?
F195 C192 C191 118.7(2) . . ?
C191 C192 C193 122.2(2) . . ?
C175 C176 H176 120.7 . . ?
C177 C176 C175 118.7(2) . . ?
C177 C176 H176 120.7 . . ?
C138 C137 H137 121.1 . . ?
C136 C137 C138 117.8(2) . . ?
C136 C137 H137 121.1 . . ?
C211 C212 H212 120.7 . . ?
C213 C212 C211 118.6(2) . . ?
C213 C212 H212 120.7 . . ?
C6 C37 H37A 109.5 . . ?
C6 C37 H37B 109.5 . . ?
C6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F239 C120 C121 118.1(3) . . ?
F239 C120 C119 119.1(2) . . ?
C119 C120 C121 122.8(2) . . ?
F35 C136 C135 117.9(3) . . ?
C137 C136 F35 119.1(3) . . ?
C137 C136 C135 123.0(3) . . ?
C134 C135 H135 120.8 . . ?
C136 C135 C134 118.4(3) . . ?
C136 C135 H135 120.8 . . ?
C232 C233 H233 120.4 . . ?
C234 C233 C232 119.1(2) . . ?
C234 C233 H233 120.4 . . ?
F181 C171 C172 118.2(3) . . ?
F181 C171 C170 119.3(2) . . ?
C170 C171 C172 122.5(2) . . ?
C117 C119 H119 120.9 . . ?
C120 C119 C117 118.3(2) . . ?
C120 C119 H119 120.9 . . ?
C169 C170 H170 120.7 . . ?
C171 C170 C169 118.5(2) . . ?
C171 C170 H170 120.7 . . ?

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
F78 C106 C107 C108 -179.98(18) . . . . ?
F78 C106 C105 C104 179.33(18) . . . . ?
F8 C61 C62 C63 178.7(2) . . . . ?
F36 C130 C131 C132 180.00(19) . . . . ?
F238 C228 C227 C226 179.90(19) . . . . ?
F3 C28 C29 C30 178.1(2) . . . . ?
F3 C28 C27 C26 -179.1(2) . . . . ?
F6 C48 C49 C50 178.6(2) . . . . ?
F63 C95 C94 C89 179.5(2) . . . . ?
F7 C67 C68 C69 -178.6(2) . . . . ?
F5 C54 C55 C56 179.4(2) . . . . ?
F196 C186 C187 C188 -178.9(2) . . . . ?
F2 C15 C14 C13 -180.0(2) . . . . ?
N40 C140 C87 C88 173.22(17) . . . . ?
N40 C140 C87 C79 -4.6(3) . . . . ?
F223 C213 C212 C211 -179.1(2) . . . . ?
N200 C204 C203 C208 -174.88(16) . . . . ?
N200 C204 C203 C209 4.4(3) . . . . ?
N200 C204 C205 C206 174.75(17) . . . . ?
N200 C204 C205 C239 -3.7(3) . . . . ?
F62 C109 C102 C99 -179.2(2) . . . . ?
N37 C82 C122 C118 -172.89(18) . . . . ?
N37 C82 C122 C80 5.3(3) . . . . ?
N37 C86 C81 N40 179.75(14) . . . . ?
N37 C86 C81 C83 -1.2(3) . . . . ?
F180 C177 C176 C175 -178.3(2) . . . . ?
N197 C166 C161 C162 173.34(17) . . . . ?
N197 C166 C161 C167 -8.7(3) . . . . ?
N197 C166 C165 C164 -173.46(18) . . . . ?
N197 C166 C165 C240 5.4(3) . . . . ?
N197 C198 C199 N200 169.21(17) . . . . ?
N197 C198 C199 C201 -10.9(2) . . . . ?
N2 C38 C39 C40 174.98(18) . . . . ?
N2 C38 C39 C70 -4.8(3) . . . . ?
F222 C219 C218 C217 179.8(2) . . . . ?
N1 C5 C10 C9 174.43(17) . . . . ?
N1 C5 C10 C11 -8.0(3) . . . . ?
N1 C5 C6 C7 -174.87(19) . . . . ?
N1 C5 C6 C37 5.3(3) . . . . ?
N1 C3 C4 N2 -179.52(14) . . . . ?
N1 C3 C4 C2 -0.1(3) . . . . ?
F239 C120 C119 C117 179.7(2) . . . . ?
F237 C234 C233 C232 177.5(2) . . . . ?
C92 C85 C140 N40 -173.72(15) . . . . ?
C92 C85 C140 C87 -0.4(3) . . . . ?
C92 C85 C91 C90 31.4(2) . . . . ?
C92 C85 C91 C98 -96.93(18) . . . . ?
C92 C93 C88 C87 -0.6(3) . . . . ?
C92 C93 C114 C103 -22.5(2) . . . . ?
C92 C93 C114 C71 104.0(2) . . . . ?
F181 C171 C170 C169 179.8(3) . . . . ?
C85 C92 C93 C88 0.1(3) . . . . ?
C85 C92 C93 C114 178.38(17) . . . . ?
C85 C140 C87 C88 -0.1(3) . . . . ?
C85 C140 C87 C79 -177.92(18) . . . . ?
C85 C91 C98 C111 39.6(2) . . . . ?
C85 C91 C98 C99 -141.83(18) . . . . ?
C140 N40 C81 C86 -177.85(16) . . . . ?
C140 N40 C81 C83 3.3(3) . . . . ?
C140 C85 C91 C90 -147.48(15) . . . . ?
C140 C85 C91 C98 84.22(19) . . . . ?
F35 C136 C135 C134 -176.6(2) . . . . ?
C93 C92 C85 C140 0.4(3) . . . . ?
C93 C92 C85 C91 -178.45(16) . . . . ?
C93 C88 C87 C140 0.6(3) . . . . ?
C93 C88 C87 C79 178.44(19) . . . . ?
C93 C114 C71 C72 -29.4(3) . . . . ?
C93 C114 C71 C76 152.75(18) . . . . ?
C97 C90 C91 C85 59.0(2) . . . . ?
C97 C90 C91 C98 -173.52(16) . . . . ?
C97 C90 C89 C94 0.7(3) . . . . ?
C97 C96 C95 F63 -179.0(2) . . . . ?
C97 C96 C95 C94 1.3(4) . . . . ?
C90 C97 C96 C95 -0.8(3) . . . . ?
C90 C91 C98 C111 -87.2(2) . . . . ?
C90 C91 C98 C99 91.4(2) . . . . ?
C90 C89 C94 C95 -0.2(3) . . . . ?
C42 C43 C38 N2 -174.67(16) . . . . ?
C42 C43 C38 C39 -2.4(3) . . . . ?
C42 C43 C44 C45 34.7(2) . . . . ?
C42 C43 C44 C51 -93.6(2) . . . . ?
C42 C41 C40 C39 -2.0(3) . . . . ?
C42 C41 C57 C58 -22.2(3) . . . . ?
C42 C41 C57 C64 106.2(2) . . . . ?
C125 C124 C82 N37 173.04(16) . . . . ?
C125 C124 C82 C122 0.3(3) . . . . ?
C125 C124 C112 C113 -30.8(2) . . . . ?
C125 C124 C112 C116 97.7(2) . . . . ?
C125 C139 C118 C122 -0.4(3) . . . . ?
C125 C139 C126 C127 21.7(3) . . . . ?
C125 C139 C126 C133 -105.3(2) . . . . ?
C43 C42 C41 C40 2.2(3) . . . . ?
C43 C42 C41 C57 -173.17(17) . . . . ?
C43 C38 C39 C40 2.5(3) . . . . ?
C43 C38 C39 C70 -177.3(2) . . . . ?
C88 C93 C114 C103 155.75(17) . . . . ?
C88 C93 C114 C71 -77.8(2) . . . . ?
C41 C42 C43 C38 -0.1(3) . . . . ?
C41 C42 C43 C44 177.04(18) . . . . ?
C41 C40 C39 C38 -0.3(3) . . . . ?
C41 C40 C39 C70 179.5(2) . . . . ?
C124 C125 C139 C118 0.5(3) . . . . ?
C124 C125 C139 C126 -177.92(18) . . . . ?
C124 C82 C122 C118 -0.2(3) . . . . ?
C124 C82 C122 C80 178.0(2) . . . . ?
C124 C112 C116 C123 -38.7(2) . . . . ?
C124 C112 C116 C117 144.35(19) . . . . ?
C204 N200 C199 C198 -175.75(15) . . . . ?
C204 N200 C199 C201 4.4(3) . . . . ?
C204 C203 C208 C207 0.6(3) . . . . ?
C204 C203 C209 C210 82.2(2) . . . . ?
C204 C203 C209 C216 -149.03(16) . . . . ?
C45 C46 C47 C48 2.1(3) . . . . ?
C45 C50 C49 C48 0.8(3) . . . . ?
C38 N2 C4 C3 -177.01(16) . . . . ?
C38 N2 C4 C2 3.6(3) . . . . ?
C38 C43 C44 C45 -148.15(17) . . . . ?
C38 C43 C44 C51 83.5(2) . . . . ?
C166 N197 C198 C199 179.58(15) . . . . ?
C166 N197 C198 C202 -2.0(3) . . . . ?
C166 C161 C162 C163 -0.4(3) . . . . ?
C166 C161 C167 C168 -84.3(2) . . . . ?
C166 C161 C167 C174 147.70(17) . . . . ?
C91 C85 C140 N40 5.1(2) . . . . ?
C91 C85 C140 C87 178.46(16) . . . . ?
C91 C90 C89 C94 179.61(19) . . . . ?
C91 C98 C111 C110 178.01(17) . . . . ?
C91 C98 C99 C102 -178.6(2) . . . . ?
C82 N37 C86 C81 177.89(16) . . . . ?
C82 N37 C86 C84 -3.1(3) . . . . ?
C82 C124 C112 C113 148.40(17) . . . . ?
C82 C124 C112 C116 -83.1(2) . . . . ?
C103 C114 C71 C72 96.5(2) . . . . ?
C103 C114 C71 C76 -81.4(2) . . . . ?
C103 C104 C105 C106 0.1(3) . . . . ?
C103 C108 C107 C106 1.2(3) . . . . ?
C203 C204 C205 C206 0.9(3) . . . . ?
C203 C204 C205 C239 -177.61(19) . . . . ?
C203 C208 C207 C206 -0.1(3) . . . . ?
C203 C208 C207 C224 179.10(18) . . . . ?
C203 C209 C210 C215 42.3(2) . . . . ?
C203 C209 C210 C211 -138.14(18) . . . . ?
C203 C209 C216 C217 -119.5(2) . . . . ?
C203 C209 C216 C221 59.7(2) . . . . ?
C58 C59 C60 C61 -0.7(3) . . . . ?
C58 C63 C62 C61 -0.8(4) . . . . ?
C208 C203 C209 C210 -98.5(2) . . . . ?
C208 C203 C209 C216 30.2(2) . . . . ?
C208 C207 C206 C205 -0.1(3) . . . . ?
C208 C207 C224 C225 -21.9(3) . . . . ?
C208 C207 C224 C231 105.4(2) . . . . ?
C89 C90 C91 C85 -119.92(19) . . . . ?
C89 C90 C91 C98 7.6(2) . . . . ?
C64 C65 C66 C67 0.4(3) . . . . ?
C64 C69 C68 C67 -0.8(4) . . . . ?
C98 C111 C110 C109 1.2(3) . . . . ?
C98 C99 C102 C109 -0.2(4) . . . . ?
C86 N37 C82 C124 105.9(2) . . . . ?
C86 N37 C82 C122 -81.3(2) . . . . ?
C161 C166 C165 C164 -2.5(3) . . . . ?
C161 C166 C165 C240 176.4(2) . . . . ?
C161 C162 C163 C164 -1.6(3) . . . . ?
C161 C162 C163 C182 174.08(18) . . . . ?
C161 C167 C174 C179 74.5(2) . . . . ?
C161 C167 C174 C175 -106.4(2) . . . . ?
C207 C206 C205 C204 -0.3(3) . . . . ?
C207 C206 C205 C239 178.2(2) . . . . ?
C207 C224 C225 C230 95.0(2) . . . . ?
C207 C224 C225 C226 -80.4(2) . . . . ?
C207 C224 C231 C236 151.09(18) . . . . ?
C207 C224 C231 C232 -31.5(3) . . . . ?
C139 C125 C124 C82 -0.5(3) . . . . ?
C139 C125 C124 C112 178.72(17) . . . . ?
C139 C118 C122 C82 0.2(3) . . . . ?
C139 C118 C122 C80 -177.9(2) . . . . ?
C139 C126 C133 C138 -156.33(18) . . . . ?
C139 C126 C133 C134 25.8(3) . . . . ?
C81 N40 C140 C85 -104.9(2) . . . . ?
C81 N40 C140 C87 81.8(2) . . . . ?
C51 C52 C53 C54 1.5(3) . . . . ?
C51 C56 C55 C54 0.3(4) . . . . ?
C9 C8 C7 C6 2.2(3) . . . . ?
C9 C8 C24 C31 -105.8(2) . . . . ?
C9 C8 C24 C25 23.0(3) . . . . ?
C9 C10 C11 C12 92.8(2) . . . . ?
C9 C10 C11 C18 -35.5(3) . . . . ?
C162 C161 C167 C168 93.6(2) . . . . ?
C162 C161 C167 C174 -34.4(3) . . . . ?
C162 C163 C164 C165 1.5(3) . . . . ?
C162 C163 C182 C183 23.2(3) . . . . ?
C162 C163 C182 C189 -105.2(2) . . . . ?
C5 N1 C3 C4 177.77(17) . . . . ?
C5 N1 C3 C1 -3.2(3) . . . . ?
C5 C10 C11 C12 -84.6(2) . . . . ?
C5 C10 C11 C18 147.03(18) . . . . ?
C114 C93 C88 C87 -178.94(17) . . . . ?
C114 C103 C104 C105 -174.06(17) . . . . ?
C114 C103 C108 C107 173.54(17) . . . . ?
C114 C71 C72 C73 -176.3(2) . . . . ?
C114 C71 C76 C75 176.46(19) . . . . ?
C198 N197 C166 C161 103.7(2) . . . . ?
C198 N197 C166 C165 -85.2(2) . . . . ?
C199 N200 C204 C203 -100.2(2) . . . . ?
C199 N200 C204 C205 85.9(2) . . . . ?
C104 C103 C114 C93 94.6(2) . . . . ?
C104 C103 C114 C71 -31.7(2) . . . . ?
C104 C103 C108 C107 -2.0(3) . . . . ?
C113 C115 C101 C100 0.8(4) . . . . ?
C113 C112 C116 C123 87.9(2) . . . . ?
C113 C112 C116 C117 -89.1(2) . . . . ?
C113 C77 C78 C100 0.7(3) . . . . ?
C115 C113 C112 C124 121.1(2) . . . . ?
C115 C113 C112 C116 -6.5(3) . . . . ?
C115 C113 C77 C78 0.0(3) . . . . ?
C115 C101 C100 F21 -179.5(2) . . . . ?
C115 C101 C100 C78 0.0(4) . . . . ?
C168 C173 C172 C171 -1.1(4) . . . . ?
C168 C167 C174 C179 -54.0(2) . . . . ?
C168 C167 C174 C175 125.09(19) . . . . ?
C168 C169 C170 C171 0.9(5) . . . . ?
C71 C72 C73 C74 -0.6(4) . . . . ?
C71 C76 C75 C74 0.4(3) . . . . ?
C65 C64 C57 C41 151.29(17) . . . . ?
C65 C64 C57 C58 -80.0(2) . . . . ?
C65 C64 C69 C68 0.4(3) . . . . ?
C65 C66 C67 F7 178.8(2) . . . . ?
C65 C66 C67 C68 -0.9(4) . . . . ?
C163 C164 C165 C166 0.5(3) . . . . ?
C163 C164 C165 C240 -178.4(2) . . . . ?
C40 C41 C57 C58 162.39(18) . . . . ?
C40 C41 C57 C64 -69.2(2) . . . . ?
C8 C9 C10 C5 0.0(3) . . . . ?
C8 C9 C10 C11 -177.42(19) . . . . ?
C8 C7 C6 C5 0.5(3) . . . . ?
C8 C7 C6 C37 -179.7(2) . . . . ?
C44 C43 C38 N2 8.1(3) . . . . ?
C44 C43 C38 C39 -179.60(18) . . . . ?
C44 C45 C46 C47 177.85(19) . . . . ?
C44 C45 C50 C49 -179.24(18) . . . . ?
C44 C51 C52 C53 176.50(18) . . . . ?
C44 C51 C56 C55 -177.5(2) . . . . ?
C108 C103 C114 C93 -80.8(2) . . . . ?
C108 C103 C114 C71 152.98(17) . . . . ?
C108 C103 C104 C105 1.3(3) . . . . ?
C17 C12 C11 C10 -39.1(2) . . . . ?
C17 C12 C11 C18 91.3(2) . . . . ?
C17 C12 C13 C14 -1.2(3) . . . . ?
C17 C16 C15 F2 -179.27(19) . . . . ?
C17 C16 C15 C14 -0.7(4) . . . . ?
C112 C124 C82 N37 -6.2(3) . . . . ?
C112 C124 C82 C122 -178.91(17) . . . . ?
C112 C113 C115 C101 179.69(19) . . . . ?
C112 C113 C77 C78 179.58(19) . . . . ?
C112 C116 C117 C119 177.1(2) . . . . ?
C123 C116 C117 C119 0.1(4) . . . . ?
C123 C121 C120 F239 -179.5(2) . . . . ?
C123 C121 C120 C119 1.1(4) . . . . ?
C46 C45 C44 C43 -74.0(2) . . . . ?
C46 C45 C44 C51 54.3(2) . . . . ?
C46 C45 C50 C49 2.4(3) . . . . ?
C46 C47 C48 F6 180.0(2) . . . . ?
C46 C47 C48 C49 1.3(4) . . . . ?
C57 C41 C40 C39 173.58(18) . . . . ?
C57 C58 C59 C60 179.61(19) . . . . ?
C57 C58 C63 C62 -178.8(2) . . . . ?
C57 C64 C65 C66 -179.66(18) . . . . ?
C57 C64 C69 C68 179.8(2) . . . . ?
C96 C97 C90 C91 -179.18(18) . . . . ?
C96 C97 C90 C89 -0.2(3) . . . . ?
C96 C95 C94 C89 -0.8(4) . . . . ?
C111 C98 C99 C102 0.0(3) . . . . ?
C111 C110 C109 F62 178.7(2) . . . . ?
C111 C110 C109 C102 -1.5(4) . . . . ?
C10 C9 C8 C7 -2.5(3) . . . . ?
C10 C9 C8 C24 172.71(18) . . . . ?
C10 C5 C6 C7 -3.1(3) . . . . ?
C10 C5 C6 C37 177.1(2) . . . . ?
C3 N1 C5 C10 98.8(2) . . . . ?
C3 N1 C5 C6 -89.2(2) . . . . ?
C206 C207 C224 C225 157.22(18) . . . . ?
C206 C207 C224 C231 -75.4(2) . . . . ?
C205 C204 C203 C208 -1.0(3) . . . . ?
C205 C204 C203 C209 178.23(17) . . . . ?
C116 C123 C121 C120 -0.7(3) . . . . ?
C116 C117 C119 C120 0.3(4) . . . . ?
C12 C17 C16 C15 -1.1(3) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C215 C210 C211 C212 -0.4(3) . . . . ?
C215 C214 C213 F223 178.70(19) . . . . ?
C215 C214 C213 C212 -1.4(3) . . . . ?
C179 C174 C175 C176 -1.9(3) . . . . ?
C179 C178 C177 F180 -179.7(2) . . . . ?
C179 C178 C177 C176 -0.6(4) . . . . ?
C221 C220 C219 F222 -179.2(2) . . . . ?
C221 C220 C219 C218 0.5(4) . . . . ?
C50 C45 C44 C43 107.7(2) . . . . ?
C50 C45 C44 C51 -123.95(19) . . . . ?
C50 C45 C46 C47 -3.8(3) . . . . ?
C52 C51 C44 C43 39.0(2) . . . . ?
C52 C51 C44 C45 -91.1(2) . . . . ?
C52 C51 C56 C55 1.4(3) . . . . ?
C52 C53 C54 F5 179.7(2) . . . . ?
C52 C53 C54 C55 0.3(4) . . . . ?
C118 C139 C126 C127 -156.77(19) . . . . ?
C118 C139 C126 C133 76.2(2) . . . . ?
C209 C203 C208 C207 -178.61(17) . . . . ?
C209 C210 C211 C212 -179.94(19) . . . . ?
C173 C168 C167 C161 -35.8(2) . . . . ?
C173 C168 C167 C174 94.9(2) . . . . ?
C173 C168 C169 C170 -2.2(4) . . . . ?
C173 C172 C171 F181 -179.7(2) . . . . ?
C173 C172 C171 C170 -0.2(4) . . . . ?
C31 C36 C35 C34 0.6(3) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C128 C127 C126 C139 -92.0(2) . . . . ?
C128 C127 C126 C133 34.8(2) . . . . ?
C128 C127 C132 C131 1.5(3) . . . . ?
C128 C129 C130 F36 -179.58(19) . . . . ?
C128 C129 C130 C131 1.3(3) . . . . ?
C77 C113 C115 C101 -0.7(3) . . . . ?
C77 C113 C112 C124 -58.5(2) . . . . ?
C77 C113 C112 C116 173.94(17) . . . . ?
C77 C78 C100 F21 178.8(2) . . . . ?
C77 C78 C100 C101 -0.7(4) . . . . ?
C127 C128 C129 C130 -0.3(3) . . . . ?
C127 C126 C133 C138 77.3(2) . . . . ?
C127 C126 C133 C134 -100.6(2) . . . . ?
C127 C132 C131 C130 -0.6(3) . . . . ?
C167 C161 C162 C163 -178.26(18) . . . . ?
C167 C168 C173 C172 -176.27(19) . . . . ?
C167 C168 C169 C170 176.4(2) . . . . ?
C167 C174 C175 C176 179.00(19) . . . . ?
C23 C18 C11 C10 72.6(2) . . . . ?
C23 C18 C11 C12 -55.8(2) . . . . ?
C23 C18 C19 C20 -1.8(3) . . . . ?
C23 C22 C21 F1 -179.9(2) . . . . ?
C23 C22 C21 C20 -0.6(4) . . . . ?
C59 C58 C57 C41 112.3(2) . . . . ?
C59 C58 C57 C64 -15.0(3) . . . . ?
C59 C58 C63 C62 1.1(3) . . . . ?
C59 C60 C61 F8 -178.0(2) . . . . ?
C59 C60 C61 C62 0.9(4) . . . . ?
C210 C215 C214 C213 0.9(3) . . . . ?
C210 C209 C216 C217 8.0(3) . . . . ?
C210 C209 C216 C221 -172.82(17) . . . . ?
C210 C211 C212 C213 -0.1(4) . . . . ?
C216 C217 C218 C219 -0.5(4) . . . . ?
C216 C221 C220 C219 -0.7(3) . . . . ?
C216 C209 C210 C215 -84.2(2) . . . . ?
C216 C209 C210 C211 95.3(2) . . . . ?
C4 N2 C38 C43 -99.6(2) . . . . ?
C4 N2 C38 C39 87.8(2) . . . . ?
C183 C184 C185 C186 1.3(3) . . . . ?
C183 C188 C187 C186 0.8(4) . . . . ?
C1 C3 C4 N2 1.3(3) . . . . ?
C1 C3 C4 C2 -179.25(16) . . . . ?
C214 C215 C210 C209 179.51(17) . . . . ?
C214 C215 C210 C211 0.0(3) . . . . ?
C214 C213 C212 C211 1.0(4) . . . . ?
C164 C163 C182 C183 -161.17(18) . . . . ?
C164 C163 C182 C189 70.4(2) . . . . ?
C174 C179 C178 C177 -2.7(3) . . . . ?
C174 C175 C176 C177 -1.2(3) . . . . ?
C25 C30 C29 C28 0.9(3) . . . . ?
C25 C26 C27 C28 1.2(4) . . . . ?
C224 C207 C206 C205 -179.32(18) . . . . ?
C224 C225 C230 C229 -174.13(18) . . . . ?
C224 C225 C226 C227 173.36(18) . . . . ?
C224 C231 C236 C235 177.39(19) . . . . ?
C224 C231 C232 C233 -176.4(2) . . . . ?
C165 C166 C161 C162 2.4(3) . . . . ?
C165 C166 C161 C167 -179.58(18) . . . . ?
C69 C64 C65 C66 -0.2(3) . . . . ?
C69 C64 C57 C41 -28.2(3) . . . . ?
C69 C64 C57 C58 100.5(2) . . . . ?
C225 C224 C231 C236 -83.0(2) . . . . ?
C225 C224 C231 C232 94.5(2) . . . . ?
C225 C230 C229 C228 0.5(3) . . . . ?
C225 C226 C227 C228 1.3(3) . . . . ?
C189 C194 C193 C192 0.0(3) . . . . ?
C189 C190 C191 C192 0.0(4) . . . . ?
C107 C106 C105 C104 -0.9(3) . . . . ?
C126 C139 C118 C122 178.10(19) . . . . ?
C126 C127 C132 C131 -173.86(18) . . . . ?
C126 C133 C138 C137 -176.7(2) . . . . ?
C126 C133 C134 C135 176.5(2) . . . . ?
C30 C25 C24 C8 -115.0(2) . . . . ?
C30 C25 C24 C31 12.2(3) . . . . ?
C30 C25 C26 C27 -1.8(3) . . . . ?
C18 C23 C22 C21 -2.2(3) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C105 C106 C107 C108 0.3(3) . . . . ?
C84 C86 C81 N40 0.7(3) . . . . ?
C84 C86 C81 C83 179.66(16) . . . . ?
C63 C58 C57 C41 -67.9(2) . . . . ?
C63 C58 C57 C64 164.85(18) . . . . ?
C63 C58 C59 C60 -0.3(3) . . . . ?
C230 C225 C226 C227 -2.2(3) . . . . ?
C230 C229 C228 F238 179.22(19) . . . . ?
C230 C229 C228 C227 -1.5(3) . . . . ?
C60 C61 C62 C63 -0.2(4) . . . . ?
C133 C138 C137 C136 -0.5(4) . . . . ?
C133 C134 C135 C136 0.8(4) . . . . ?
C56 C51 C44 C43 -142.23(18) . . . . ?
C56 C51 C44 C45 87.7(2) . . . . ?
C56 C51 C52 C53 -2.3(3) . . . . ?
C66 C67 C68 C69 1.1(4) . . . . ?
C7 C8 C24 C31 69.4(2) . . . . ?
C7 C8 C24 C25 -161.73(18) . . . . ?
C184 C183 C182 C163 -111.9(2) . . . . ?
C184 C183 C182 C189 16.0(3) . . . . ?
C184 C183 C188 C187 -1.8(3) . . . . ?
C184 C185 C186 F196 177.9(2) . . . . ?
C184 C185 C186 C187 -2.4(4) . . . . ?
C47 C48 C49 C50 -2.7(4) . . . . ?
C194 C189 C182 C163 -153.27(17) . . . . ?
C194 C189 C182 C183 77.9(2) . . . . ?
C194 C189 C190 C191 0.7(3) . . . . ?
C194 C193 C192 F195 -178.9(2) . . . . ?
C194 C193 C192 C191 0.7(4) . . . . ?
C129 C128 C127 C126 174.15(18) . . . . ?
C129 C128 C127 C132 -1.0(3) . . . . ?
C129 C130 C131 C132 -0.9(3) . . . . ?
C231 C224 C225 C230 -31.6(2) . . . . ?
C231 C224 C225 C226 153.00(18) . . . . ?
C231 C236 C235 C234 -1.1(3) . . . . ?
C231 C232 C233 C234 -0.7(4) . . . . ?
C99 C98 C111 C110 -0.6(3) . . . . ?
C53 C54 C55 C56 -1.2(4) . . . . ?
C16 C17 C12 C11 -177.03(18) . . . . ?
C16 C17 C12 C13 2.0(3) . . . . ?
C16 C15 C14 C13 1.5(4) . . . . ?
C24 C8 C7 C6 -173.2(2) . . . . ?
C24 C31 C36 C35 179.26(19) . . . . ?
C24 C31 C32 C33 -179.9(2) . . . . ?
C24 C25 C30 C29 -178.73(19) . . . . ?
C24 C25 C26 C27 177.7(2) . . . . ?
C132 C127 C126 C139 83.1(2) . . . . ?
C132 C127 C126 C133 -150.06(18) . . . . ?
C110 C109 C102 C99 1.0(4) . . . . ?
C11 C12 C13 C14 177.9(2) . . . . ?
C11 C18 C19 C20 178.7(2) . . . . ?
C72 C71 C76 C75 -1.5(3) . . . . ?
C72 C73 C74 F77 177.5(2) . . . . ?
C72 C73 C74 C75 -0.5(4) . . . . ?
C6 C5 C10 C9 2.9(3) . . . . ?
C6 C5 C10 C11 -179.57(19) . . . . ?
C229 C228 C227 C226 0.7(3) . . . . ?
C182 C163 C164 C165 -174.34(19) . . . . ?
C182 C183 C184 C185 -179.17(19) . . . . ?
C182 C183 C188 C187 178.1(2) . . . . ?
C182 C189 C194 C193 -179.67(19) . . . . ?
C182 C189 C190 C191 179.6(2) . . . . ?
C76 C71 C72 C73 1.6(3) . . . . ?
C76 C75 C74 F77 -177.4(2) . . . . ?
C76 C75 C74 C73 0.6(4) . . . . ?
C36 C31 C24 C8 -147.98(18) . . . . ?
C36 C31 C24 C25 83.1(2) . . . . ?
C36 C31 C32 C33 0.6(4) . . . . ?
C36 C35 C34 F4 -179.8(2) . . . . ?
C36 C35 C34 C33 0.6(4) . . . . ?
C202 C198 C199 N200 -9.3(3) . . . . ?
C202 C198 C199 C201 170.52(19) . . . . ?
C190 C189 C194 C193 -0.7(3) . . . . ?
C190 C189 C182 C163 27.8(3) . . . . ?
C190 C189 C182 C183 -101.1(2) . . . . ?
C190 C191 C192 F195 178.9(2) . . . . ?
C190 C191 C192 C193 -0.7(4) . . . . ?
C29 C28 C27 C26 0.5(4) . . . . ?
C172 C171 C170 C169 0.4(5) . . . . ?
C121 C123 C116 C112 -176.87(18) . . . . ?
C121 C123 C116 C117 0.1(3) . . . . ?
C121 C120 C119 C117 -0.9(4) . . . . ?
C236 C231 C232 C233 1.1(3) . . . . ?
C236 C235 C234 F237 -176.7(2) . . . . ?
C236 C235 C234 C233 1.4(4) . . . . ?
C220 C221 C216 C217 0.3(3) . . . . ?
C220 C221 C216 C209 -178.94(19) . . . . ?
C220 C219 C218 C217 0.0(4) . . . . ?
C178 C179 C174 C167 -177.04(19) . . . . ?
C178 C179 C174 C175 3.9(3) . . . . ?
C178 C177 C176 C175 2.6(4) . . . . ?
C13 C12 C11 C10 141.86(18) . . . . ?
C13 C12 C11 C18 -87.7(2) . . . . ?
C138 C133 C134 C135 -1.4(3) . . . . ?
C138 C137 C136 F35 176.4(2) . . . . ?
C138 C137 C136 C135 -0.2(4) . . . . ?
C19 C18 C11 C10 -107.9(2) . . . . ?
C19 C18 C11 C12 123.7(2) . . . . ?
C19 C20 C21 F1 -178.6(2) . . . . ?
C19 C20 C21 C22 2.1(4) . . . . ?
C185 C186 C187 C188 1.3(4) . . . . ?
C226 C225 C230 C229 1.3(3) . . . . ?
C22 C23 C18 C11 -177.19(19) . . . . ?
C22 C23 C18 C19 3.3(3) . . . . ?
C188 C183 C184 C185 0.7(3) . . . . ?
C188 C183 C182 C163 68.2(2) . . . . ?
C188 C183 C182 C189 -163.93(18) . . . . ?
C134 C133 C138 C137 1.3(3) . . . . ?
C232 C231 C236 C235 -0.2(3) . . . . ?
C32 C31 C24 C8 32.5(3) . . . . ?
C32 C31 C24 C25 -96.4(2) . . . . ?
C32 C31 C36 C35 -1.2(3) . . . . ?
C32 C33 C34 F4 179.2(2) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C26 C25 C30 C29 0.8(3) . . . . ?
C26 C25 C24 C8 65.5(2) . . . . ?
C26 C25 C24 C31 -167.28(18) . . . . ?
C169 C168 C173 C172 2.3(3) . . . . ?
C169 C168 C167 C161 145.7(2) . . . . ?
C169 C168 C167 C174 -83.6(2) . . . . ?
C218 C217 C216 C221 0.3(3) . . . . ?
C218 C217 C216 C209 179.5(2) . . . . ?
C27 C28 C29 C30 -1.5(4) . . . . ?
C235 C234 C233 C232 -0.6(4) . . . . ?
C137 C136 C135 C134 0.0(4) . . . . ?

_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 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.839
####################################################################### 
# 
# 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_Ni1
_database_code_depnum_ccdc_archive 'CCDC 2161609'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_date             2021-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H60 Br2 F8 N2 Ni'
_chemical_formula_sum            'C74 H60 Br2 F8 N2 Ni'
_chemical_formula_weight         1347.77
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N O Ni Br F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8443(4)
_cell_length_b                   36.4718(12)
_cell_length_c                   16.3540(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.635(4)
_cell_angle_gamma                90
_cell_volume                     6197.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9090
_cell_measurement_temperature    169.99(12)
_cell_measurement_theta_max      74.4830
_cell_measurement_theta_min      4.5610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46177
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.662
_diffrn_reflns_theta_min         2.423
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  28.00   0.50    0.60    --  -46.95  19.00 -60.00  100
  2  ω     -4.00  22.00   0.50    0.60    --  -46.95  85.00  48.00   52
  3  ω    -56.00 -27.00   0.50    8.00    --  -99.00  61.00 -90.00   58
  4  ω    -63.00 -38.00   0.50    8.00    --  -99.00  61.00-120.00   50
  5  ω    -68.00 -43.00   0.50    8.00    --  -99.00  61.00-150.00   50
  6  ω    -22.00  28.00   0.50    0.60    --  -46.95  19.00-180.00  100
  7  ω    -13.00  14.00   0.50    0.60    --   46.95 -85.00 -69.00   54
  8  ω     24.00  62.00   0.50    0.60    --   46.95 -85.00 -69.00   76
  9  ω     32.00 101.00   0.50    8.00    --  103.25-125.00 -90.00  138
 10  ω     32.00  62.00   0.50    8.00    --  103.25 -61.00-120.00   60
 11  ω     32.00 129.00   0.50    8.00    --  103.25 -85.00 -69.00  194
 12  ω     91.00 167.00   0.50    8.00    --  103.25  30.00   0.00  152
 13  ω    128.00 156.00   0.50    8.00    --  103.25  61.00 -30.00   56
 14  ω    103.00 128.00   0.50    8.00    --  103.25  85.00  48.00   50
 15  ω     96.00 123.00   0.50    8.00    --  103.25  61.00 -30.00   54
 16  ω     34.00  72.00   0.50    8.00    --  103.25 -61.00 120.00   76
 17  ω     32.00  70.00   0.50    8.00    --  103.25 -94.00  60.00   76
 18  ω    -26.00  29.00   0.50    0.60    --   46.95 -19.00   0.00  110
 19  ω    -72.00 -14.00   0.50    0.60    --  -46.95  85.00  48.00  116
 20  ω    -59.00 -34.00   0.50    8.00    --  -99.00  61.00 -30.00   50
 21  ω    -68.00 -30.00   0.50    8.00    --  -99.00  61.00  30.00   76
 22  ω    -65.00 -31.00   0.50    8.00    --  -99.00  61.00 150.00   68
 23  ω   -104.00 -77.00   0.50    8.00    --  -99.00  85.00  48.00   54
 24  ω   -112.00 -26.00   0.50    8.00    --  -99.00 125.00  60.00  172
 25  ω   -168.00-126.00   0.50    8.00    --  -99.00 -45.00   0.00   84
 26  ω   -156.00 -85.00   0.50    8.00    --  -99.00 -85.00 -69.00  142
 27  ω   -117.00 -91.00   0.50    0.60    --  -46.95-125.00  60.00   52
 28  ω   -118.00 -75.00   0.50    0.60    --  -46.95-125.00  90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0363729000
_diffrn_orient_matrix_UB_12      -0.0368635000
_diffrn_orient_matrix_UB_13      -0.0326893000
_diffrn_orient_matrix_UB_21      -0.0996737000
_diffrn_orient_matrix_UB_22      0.0067555000
_diffrn_orient_matrix_UB_23      -0.0870661000
_diffrn_orient_matrix_UB_31      0.1035612000
_diffrn_orient_matrix_UB_32      0.0194590000
_diffrn_orient_matrix_UB_33      -0.0319880000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8462
_reflns_number_total             12209
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.391
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         12209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.1343
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1987P)²+104.6350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3939
_refine_ls_wR_factor_ref         0.4189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C47(H47), C12(H12), C62(H62), C7(H7), C42(H42)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C64(H64), C25(H25), C45(H45), C10(H10), C60(H60), C52(H52),
 C39(H39), C33(H33), C53(H53), C36(H36), C35(H35), C59(H59), C30(H30), C65(H65),
  C49(H49), C68(H68), C50(H50), C24(H24), C38(H38), C74(H74), C18(H18),
 C71(H71), C55(H55), C58(H58), C32(H32), C20(H20), C14(H14), C70(H70), C67(H67),
  C23(H23), C17(H17), C15(H15), C56(H56), C21(H21), C73(H73)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C44(H44A,H44B,H44C), C8(H8A,H8B,H8C),
 C43(H43A,H43B,H43C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.89723(12) 0.24436(4) 0.58588(8) 0.0570(4) Uani 1 1 d . . . . .
Br2 Br 0.56004(16) 0.26036(4) 0.64702(9) 0.0649(4) Uani 1 1 d . . . . .
Ni1 Ni 0.67350(18) 0.25020(5) 0.54810(11) 0.0431(5) Uani 1 1 d . . . . .
F5 F 1.1688(7) 0.0738(2) 0.6585(5) 0.0677(19) Uani 1 1 d . . . . .
F1 F 0.1212(7) 0.3378(2) 0.1796(5) 0.072(2) Uani 1 1 d . . . . .
F2 F 0.3894(8) 0.4229(2) 0.7611(5) 0.0682(19) Uani 1 1 d . . . . .
F7 F 0.0125(7) -0.0067(2) 0.3762(5) 0.0663(19) Uani 1 1 d . . . . .
F4 F 1.1503(8) 0.4626(3) 0.8195(5) 0.085(3) Uani 1 1 d . . . . .
N2 N 0.5723(8) 0.2159(2) 0.4570(5) 0.0369(17) Uani 1 1 d . . . . .
F8 F 0.6315(9) 0.0542(2) 0.8896(5) 0.081(2) Uani 1 1 d . . . . .
N1 N 0.6445(8) 0.2842(2) 0.4478(5) 0.0392(18) Uani 1 1 d . . . . .
F6 F 0.7323(10) 0.1863(3) 0.1144(5) 0.092(3) Uani 1 1 d . . . . .
F3 F 0.4356(8) 0.5282(3) 0.3480(6) 0.086(3) Uani 1 1 d . . . . .
C61 C 0.6380(9) 0.1517(3) 0.4761(6) 0.037(2) Uani 1 1 d . . . . .
C41 C 0.4222(9) 0.1683(3) 0.4792(6) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.6932(9) 0.3209(3) 0.4528(6) 0.037(2) Uani 1 1 d . . . . .
C46 C 0.4959(9) 0.1050(3) 0.5028(6) 0.038(2) Uani 1 1 d . . . . .
C40 C 0.5435(9) 0.1782(3) 0.4690(6) 0.037(2) Uani 1 1 d . . . . .
C29 C 0.5509(10) 0.3623(3) 0.6500(7) 0.044(2) Uani 1 1 d . . . . .
H29 H 0.624159 0.347613 0.661929 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5786(9) 0.2697(3) 0.3769(6) 0.0355(19) Uani 1 1 d . . . . .
C26 C 0.6299(10) 0.3487(3) 0.4862(6) 0.039(2) Uani 1 1 d . . . . .
C27 C 0.4991(9) 0.3401(3) 0.4989(6) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.503956 0.314891 0.520346 0.044 Uiso 1 1 calc R U . . .
C64 C 0.9178(10) 0.1421(3) 0.5992(7) 0.048(2) Uani 1 1 d . . . . .
H64 H 0.878941 0.159580 0.625172 0.058 Uiso 1 1 calc R U . . .
C25 C 0.6789(10) 0.3833(3) 0.4951(6) 0.041(2) Uani 1 1 d . . . . .
H25 H 0.636376 0.401678 0.515687 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5362(10) 0.2309(3) 0.3802(6) 0.038(2) Uani 1 1 d . . . . .
C34 C 0.3964(9) 0.3404(3) 0.4133(6) 0.040(2) Uani 1 1 d . . . . .
C45 C 0.4026(10) 0.1316(3) 0.4953(7) 0.042(2) Uani 1 1 d . . . . .
H45 H 0.323064 0.124740 0.501225 0.050 Uiso 1 1 calc R U . . .
C19 C 0.9268(10) 0.4388(3) 0.5763(7) 0.042(2) Uani 1 1 d . . . . .
C48 C 0.3530(10) 0.0474(3) 0.4890(6) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.8542(10) 0.3641(3) 0.4430(7) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.930398 0.369630 0.430321 0.052 Uiso 1 1 calc R U . . .
C60 C 0.6148(9) 0.1161(3) 0.4916(7) 0.042(2) Uani 1 1 d . . . . .
H60 H 0.678651 0.098692 0.494842 0.050 Uiso 1 1 calc R U . . .
C63 C 0.8780(9) 0.1385(3) 0.5115(6) 0.039(2) Uani 1 1 d . . . . .
C6 C 0.8067(10) 0.3284(3) 0.4303(6) 0.042(2) Uani 1 1 d . . . . .
C28 C 0.4689(9) 0.3642(3) 0.5661(6) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.7914(11) 0.3918(3) 0.4741(7) 0.044(2) Uani 1 1 d . . . . .
C54 C 0.5245(9) 0.0630(3) 0.6271(6) 0.039(2) Uani 1 1 d . . . . .
C52 C 0.1658(12) 0.0374(3) 0.3671(7) 0.051(3) Uani 1 1 d . . . . .
H52 H 0.117711 0.043086 0.311728 0.061 Uiso 1 1 calc R U . . .
C69 C 0.7574(10) 0.1682(3) 0.3675(7) 0.043(2) Uani 1 1 d . . . . .
C13 C 0.7396(10) 0.4587(3) 0.4502(7) 0.046(2) Uani 1 1 d . . . . .
C47 C 0.4831(9) 0.0655(3) 0.5285(7) 0.041(2) Uani 1 1 d . . . . .
H47 H 0.546393 0.051378 0.509219 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3852(10) 0.3690(3) 0.3562(7) 0.045(2) Uani 1 1 d . . . . .
H39 H 0.440647 0.388908 0.370430 0.054 Uiso 1 1 calc R U . . .
C33 C 0.3593(10) 0.3859(3) 0.5512(8) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.302971 0.387176 0.496377 0.056 Uiso 1 1 calc R U . . .
C53 C 0.2795(11) 0.0558(3) 0.4065(7) 0.045(2) Uani 1 1 d . . . . .
H53 H 0.307369 0.074229 0.376771 0.054 Uiso 1 1 calc R U . . .
C36 C 0.2202(10) 0.3096(4) 0.3114(8) 0.053(3) Uani 1 1 d . . . . .
H36 H 0.164248 0.289803 0.296577 0.064 Uiso 1 1 calc R U . . .
C35 C 0.3125(10) 0.3107(3) 0.3897(7) 0.045(2) Uani 1 1 d . . . . .
H35 H 0.318991 0.291189 0.427338 0.054 Uiso 1 1 calc R U . . .
C59 C 0.4660(10) 0.0840(3) 0.6759(7) 0.046(2) Uani 1 1 d . . . . .
H59 H 0.403049 0.100760 0.648769 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8476(11) 0.4305(3) 0.4855(7) 0.046(2) Uani 1 1 d . . . . .
H12 H 0.906157 0.432115 0.449832 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5232(11) 0.3822(3) 0.7155(7) 0.048(2) Uani 1 1 d . . . . .
H30 H 0.577925 0.380997 0.770772 0.058 Uiso 1 1 calc R U . . .
C65 C 1.0155(11) 0.1201(3) 0.6496(7) 0.049(2) Uani 1 1 d . . . . .
H65 H 1.039511 0.121871 0.708764 0.058 Uiso 1 1 calc R U . . .
C62 C 0.7687(9) 0.1631(3) 0.4624(6) 0.039(2) Uani 1 1 d . . . . .
H62 H 0.787925 0.187481 0.488079 0.047 Uiso 1 1 calc R U . . .
C49 C 0.3075(11) 0.0207(3) 0.5321(7) 0.047(2) Uani 1 1 d . . . . .
H49 H 0.353937 0.015243 0.588020 0.057 Uiso 1 1 calc R U . . .
C68 C 0.9406(11) 0.1139(3) 0.4746(8) 0.050(3) Uani 1 1 d . . . . .
H68 H 0.916997 0.111991 0.415432 0.060 Uiso 1 1 calc R U . . .
C50 C 0.1937(11) 0.0015(3) 0.4948(7) 0.049(3) Uani 1 1 d . . . . .
H50 H 0.164404 -0.016834 0.524171 0.059 Uiso 1 1 calc R U . . .
C24 C 1.0321(11) 0.4616(3) 0.5912(8) 0.051(3) Uani 1 1 d . . . . .
H24 H 1.052700 0.471582 0.544512 0.061 Uiso 1 1 calc R U . . .
C38 C 0.2906(11) 0.3681(3) 0.2765(7) 0.051(3) Uani 1 1 d . . . . .
H38 H 0.281672 0.387596 0.238524 0.061 Uiso 1 1 calc R U . . .
C2 C 0.4567(11) 0.2127(3) 0.3024(7) 0.047(2) Uani 1 1 d . . . . .
H2A H 0.447471 0.187231 0.314048 0.070 Uiso 1 1 calc R U . . .
H2B H 0.497403 0.215076 0.257752 0.070 Uiso 1 1 calc R U . . .
H2C H 0.373276 0.224042 0.284881 0.070 Uiso 1 1 calc R U . . .
C74 C 0.8264(11) 0.1961(3) 0.3444(8) 0.051(3) Uani 1 1 d . . . . .
H74 H 0.878386 0.211067 0.386431 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7152(11) 0.4876(3) 0.4950(8) 0.052(3) Uani 1 1 d . . . . .
H18 H 0.767837 0.491350 0.550236 0.062 Uiso 1 1 calc R U . . .
C71 C 0.6725(12) 0.1519(4) 0.2199(8) 0.065(4) Uani 1 1 d . . . . .
H71 H 0.620141 0.137149 0.177552 0.078 Uiso 1 1 calc R U . . .
C31 C 0.4145(11) 0.4035(3) 0.6975(7) 0.049(2) Uani 1 1 d . . . . .
C7 C 0.8746(12) 0.3010(3) 0.3895(8) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.831981 0.277207 0.388154 0.062 Uiso 1 1 calc R U . . .
C37 C 0.2127(11) 0.3383(4) 0.2563(7) 0.054(3) Uani 1 1 d . . . . .
C51 C 0.1275(11) 0.0109(3) 0.4129(8) 0.052(3) Uani 1 1 d . . . . .
C55 C 0.6220(11) 0.0386(3) 0.6696(8) 0.053(3) Uani 1 1 d . . . . .
H55 H 0.662866 0.024308 0.638032 0.064 Uiso 1 1 calc R U . . .
C42 C 0.3166(10) 0.1959(3) 0.4754(8) 0.046(2) Uani 1 1 d . . . . .
H42 H 0.349869 0.220398 0.468722 0.055 Uiso 1 1 calc R U . . .
C58 C 0.4984(13) 0.0806(3) 0.7641(8) 0.057(3) Uani 1 1 d . . . . .
H58 H 0.455960 0.094125 0.796096 0.068 Uiso 1 1 calc R U . . .
C72 C 0.7411(14) 0.1799(4) 0.1995(7) 0.063(4) Uani 1 1 d . . . . .
C1 C 0.5484(12) 0.2884(3) 0.2941(7) 0.050(3) Uani 1 1 d . . . . .
H1A H 0.575896 0.313513 0.302445 0.074 Uiso 1 1 calc R U . . .
H1B H 0.457279 0.287557 0.267334 0.074 Uiso 1 1 calc R U . . .
H1C H 0.592364 0.276433 0.258230 0.074 Uiso 1 1 calc R U . . .
C32 C 0.3323(11) 0.4059(3) 0.6170(8) 0.054(3) Uani 1 1 d . . . . .
H32 H 0.259306 0.420546 0.606114 0.065 Uiso 1 1 calc R U . . .
C20 C 0.8943(13) 0.4255(4) 0.6464(8) 0.060(3) Uani 1 1 d . . . . .
H20 H 0.821761 0.410849 0.638839 0.072 Uiso 1 1 calc R U . . .
C22 C 1.0744(13) 0.4559(4) 0.7383(9) 0.061(3) Uani 1 1 d . . . . .
C14 C 0.6622(14) 0.4542(4) 0.3656(8) 0.060(3) Uani 1 1 d . . . . .
H14 H 0.680333 0.435255 0.332682 0.072 Uiso 1 1 calc R U . . .
C57 C 0.5952(12) 0.0568(4) 0.8020(7) 0.056(3) Uani 1 1 d . . . . .
C70 C 0.6821(12) 0.1457(4) 0.3044(7) 0.056(3) Uani 1 1 d . . . . .
H70 H 0.637419 0.126313 0.319400 0.067 Uiso 1 1 calc R U . . .
C67 C 1.0380(12) 0.0919(3) 0.5228(8) 0.055(3) Uani 1 1 d . . . . .
H67 H 1.077671 0.074721 0.496620 0.066 Uiso 1 1 calc R U . . .
C66 C 1.0752(11) 0.0957(3) 0.6098(9) 0.054(3) Uani 1 1 d . . . . .
C23 C 1.1087(12) 0.4703(3) 0.6719(9) 0.062(3) Uani 1 1 d . . . . .
H23 H 1.180539 0.485328 0.680187 0.075 Uiso 1 1 calc R U . . .
C44 C 0.1986(12) 0.1891(4) 0.4007(9) 0.063(3) Uani 1 1 d . . . . .
H44A H 0.220227 0.192382 0.348211 0.095 Uiso 1 1 calc R U . . .
H44B H 0.131978 0.206023 0.403011 0.095 Uiso 1 1 calc R U . . .
H44C H 0.168829 0.164442 0.403569 0.095 Uiso 1 1 calc R U . . .
C8 C 0.8675(13) 0.3115(4) 0.2980(8) 0.061(3) Uani 1 1 d . . . . .
H8A H 0.779571 0.316183 0.266585 0.091 Uiso 1 1 calc R U . . .
H8B H 0.900713 0.291867 0.271574 0.091 Uiso 1 1 calc R U . . .
H8C H 0.917774 0.333245 0.298390 0.091 Uiso 1 1 calc R U . . .
C17 C 0.6138(12) 0.5119(4) 0.4615(8) 0.057(3) Uani 1 1 d . . . . .
H17 H 0.598300 0.531616 0.493299 0.069 Uiso 1 1 calc R U . . .
C43 C 0.2751(13) 0.1955(4) 0.5588(9) 0.063(3) Uani 1 1 d . . . . .
H43A H 0.223135 0.174291 0.559262 0.094 Uiso 1 1 calc R U . . .
H43B H 0.226404 0.217259 0.561389 0.094 Uiso 1 1 calc R U . . .
H43C H 0.350269 0.194838 0.607160 0.094 Uiso 1 1 calc R U . . .
C16 C 0.5382(13) 0.5056(4) 0.3801(9) 0.065(4) Uani 1 1 d . . . . .
C15 C 0.5596(15) 0.4773(4) 0.3305(9) 0.073(4) Uani 1 1 d . . . . .
H15 H 0.506923 0.473851 0.275136 0.088 Uiso 1 1 calc R U . . .
C56 C 0.6583(13) 0.0353(4) 0.7576(8) 0.060(3) Uani 1 1 d . . . . .
H56 H 0.722994 0.019154 0.785718 0.072 Uiso 1 1 calc R U . . .
C21 C 0.9703(14) 0.4340(4) 0.7285(9) 0.070(4) Uani 1 1 d . . . . .
H21 H 0.949726 0.424779 0.775997 0.084 Uiso 1 1 calc R U . . .
C73 C 0.8195(13) 0.2024(4) 0.2587(9) 0.063(3) Uani 1 1 d . . . . .
H73 H 0.866238 0.221127 0.242864 0.076 Uiso 1 1 calc R U . . .
C9 C 1.0161(12) 0.2966(4) 0.4416(9) 0.064(3) Uani 1 1 d . . . . .
H9A H 1.065668 0.316420 0.428446 0.095 Uiso 1 1 calc R U . . .
H9B H 1.048495 0.273729 0.427527 0.095 Uiso 1 1 calc R U . . .
H9C H 1.022516 0.297084 0.501358 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.336(2) . ?
Br2 Ni1 2.326(2) . ?
Ni1 N2 2.014(8) . ?
Ni1 N1 2.009(9) . ?
F5 C66 1.355(13) . ?
F1 C37 1.358(12) . ?
F2 C31 1.349(13) . ?
F7 C51 1.376(13) . ?
F4 C22 1.370(14) . ?
N2 C40 1.435(12) . ?
N2 C4 1.323(12) . ?
F8 C57 1.375(13) . ?
N1 C5 1.433(12) . ?
N1 C3 1.288(13) . ?
F6 C72 1.387(13) . ?
F3 C16 1.363(16) . ?
C61 C40 1.387(14) . ?
C61 C60 1.362(14) . ?
C61 C62 1.554(14) . ?
C41 C40 1.419(14) . ?
C41 C45 1.390(14) . ?
C41 C42 1.513(14) . ?
C5 C26 1.418(14) . ?
C5 C6 1.409(14) . ?
C46 C45 1.384(14) . ?
C46 C60 1.413(14) . ?
C46 C47 1.515(14) . ?
C29 H29 0.9300 . ?
C29 C28 1.407(14) . ?
C29 C30 1.396(16) . ?
C3 C4 1.493(14) . ?
C3 C1 1.468(14) . ?
C26 C27 1.524(14) . ?
C26 C25 1.360(14) . ?
C27 H27 0.9800 . ?
C27 C34 1.519(14) . ?
C27 C28 1.513(14) . ?
C64 H64 0.9300 . ?
C64 C63 1.381(15) . ?
C64 C65 1.397(15) . ?
C25 H25 0.9300 . ?
C25 C11 1.394(15) . ?
C4 C2 1.474(14) . ?
C34 C39 1.382(15) . ?
C34 C35 1.396(15) . ?
C45 H45 0.9300 . ?
C19 C12 1.518(14) . ?
C19 C24 1.374(15) . ?
C19 C20 1.381(17) . ?
C48 C47 1.525(14) . ?
C48 C53 1.391(14) . ?
C48 C49 1.373(15) . ?
C10 H10 0.9300 . ?
C10 C6 1.393(15) . ?
C10 C11 1.391(15) . ?
C60 H60 0.9300 . ?
C63 C62 1.519(14) . ?
C63 C68 1.365(15) . ?
C6 C7 1.507(15) . ?
C28 C33 1.391(14) . ?
C11 C12 1.527(14) . ?
C54 C47 1.549(14) . ?
C54 C59 1.382(15) . ?
C54 C55 1.406(14) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(16) . ?
C52 C51 1.360(17) . ?
C69 C62 1.533(14) . ?
C69 C74 1.381(16) . ?
C69 C70 1.385(16) . ?
C13 C12 1.542(16) . ?
C13 C18 1.351(17) . ?
C13 C14 1.408(16) . ?
C47 H47 0.9800 . ?
C39 H39 0.9300 . ?
C39 C38 1.409(15) . ?
C33 H33 0.9300 . ?
C33 C32 1.399(16) . ?
C53 H53 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.381(15) . ?
C36 C37 1.367(18) . ?
C35 H35 0.9300 . ?
C59 H59 0.9300 . ?
C59 C58 1.389(16) . ?
C12 H12 0.9800 . ?
C30 H30 0.9300 . ?
C30 C31 1.372(16) . ?
C65 H65 0.9300 . ?
C65 C66 1.369(16) . ?
C62 H62 0.9800 . ?
C49 H49 0.9300 . ?
C49 C50 1.399(15) . ?
C68 H68 0.9300 . ?
C68 C67 1.381(16) . ?
C50 H50 0.9300 . ?
C50 C51 1.369(17) . ?
C24 H24 0.9300 . ?
C24 C23 1.381(17) . ?
C38 H38 0.9300 . ?
C38 C37 1.361(18) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C74 H74 0.9300 . ?
C74 C73 1.400(17) . ?
C18 H18 0.9300 . ?
C18 C17 1.398(17) . ?
C71 H71 0.9300 . ?
C71 C72 1.36(2) . ?
C71 C70 1.373(17) . ?
C31 C32 1.365(17) . ?
C7 H7 0.9800 . ?
C7 C8 1.525(17) . ?
C7 C9 1.535(18) . ?
C55 H55 0.9300 . ?
C55 C56 1.384(18) . ?
C42 H42 0.9800 . ?
C42 C44 1.516(16) . ?
C42 C43 1.554(18) . ?
C58 H58 0.9300 . ?
C58 C57 1.368(17) . ?
C72 C73 1.37(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C32 H32 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.395(18) . ?
C22 C23 1.35(2) . ?
C22 C21 1.35(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.38(2) . ?
C57 C56 1.377(19) . ?
C70 H70 0.9300 . ?
C67 H67 0.9300 . ?
C67 C66 1.370(18) . ?
C23 H23 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.368(19) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C16 C15 1.37(2) . ?
C15 H15 0.9300 . ?
C56 H56 0.9300 . ?
C21 H21 0.9300 . ?
C73 H73 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
Br2 Ni1 Br1 123.15(9) . . ?
N2 Ni1 Br1 116.4(2) . . ?
N2 Ni1 Br2 109.2(2) . . ?
N1 Ni1 Br1 100.4(3) . . ?
N1 Ni1 Br2 118.6(2) . . ?
N1 Ni1 N2 81.7(3) . . ?
C40 N2 Ni1 126.0(6) . . ?
C4 N2 Ni1 113.3(6) . . ?
C4 N2 C40 120.7(8) . . ?
C5 N1 Ni1 124.2(6) . . ?
C3 N1 Ni1 113.4(7) . . ?
C3 N1 C5 122.4(8) . . ?
C40 C61 C62 119.0(9) . . ?
C60 C61 C40 120.5(9) . . ?
C60 C61 C62 120.4(8) . . ?
C40 C41 C42 122.8(9) . . ?
C45 C41 C40 117.6(9) . . ?
C45 C41 C42 119.6(9) . . ?
C26 C5 N1 118.6(8) . . ?
C6 C5 N1 120.1(9) . . ?
C6 C5 C26 121.2(9) . . ?
C45 C46 C60 117.2(9) . . ?
C45 C46 C47 124.7(9) . . ?
C60 C46 C47 117.9(8) . . ?
C61 C40 N2 119.5(9) . . ?
C61 C40 C41 120.0(9) . . ?
C41 C40 N2 120.3(8) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.5(10) . . ?
N1 C3 C4 117.0(8) . . ?
N1 C3 C1 124.0(9) . . ?
C4 C3 C1 119.0(8) . . ?
C5 C26 C27 118.5(8) . . ?
C25 C26 C5 119.1(9) . . ?
C25 C26 C27 121.8(9) . . ?
C26 C27 H27 106.6 . . ?
C34 C27 C26 109.8(8) . . ?
C34 C27 H27 106.6 . . ?
C28 C27 C26 112.5(8) . . ?
C28 C27 H27 106.6 . . ?
C28 C27 C34 114.3(8) . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 121.1(10) . . ?
C65 C64 H64 119.5 . . ?
C26 C25 H25 119.3 . . ?
C26 C25 C11 121.4(10) . . ?
C11 C25 H25 119.3 . . ?
N2 C4 C3 114.6(8) . . ?
N2 C4 C2 125.0(9) . . ?
C3 C4 C2 120.3(8) . . ?
C39 C34 C27 121.8(9) . . ?
C39 C34 C35 118.3(10) . . ?
C35 C34 C27 119.9(9) . . ?
C41 C45 H45 118.5 . . ?
C46 C45 C41 123.0(9) . . ?
C46 C45 H45 118.5 . . ?
C24 C19 C12 120.3(10) . . ?
C24 C19 C20 117.5(11) . . ?
C20 C19 C12 122.2(10) . . ?
C53 C48 C47 121.2(9) . . ?
C49 C48 C47 121.0(9) . . ?
C49 C48 C53 117.7(10) . . ?
C6 C10 H10 118.9 . . ?
C6 C10 C11 122.2(9) . . ?
C11 C10 H10 118.9 . . ?
C61 C60 C46 121.5(9) . . ?
C61 C60 H60 119.2 . . ?
C46 C60 H60 119.2 . . ?
C64 C63 C62 117.2(9) . . ?
C68 C63 C64 118.4(10) . . ?
C68 C63 C62 124.4(9) . . ?
C5 C6 C7 124.1(9) . . ?
C10 C6 C5 117.1(9) . . ?
C10 C6 C7 118.7(9) . . ?
C29 C28 C27 118.1(9) . . ?
C33 C28 C29 118.0(10) . . ?
C33 C28 C27 123.7(9) . . ?
C25 C11 C10 118.9(10) . . ?
C25 C11 C12 121.4(10) . . ?
C10 C11 C12 119.7(9) . . ?
C59 C54 C47 121.6(9) . . ?
C59 C54 C55 118.0(10) . . ?
C55 C54 C47 120.3(10) . . ?
C53 C52 H52 121.4 . . ?
C51 C52 H52 121.4 . . ?
C51 C52 C53 117.3(11) . . ?
C74 C69 C62 118.2(10) . . ?
C74 C69 C70 118.9(10) . . ?
C70 C69 C62 122.9(10) . . ?
C18 C13 C12 124.2(10) . . ?
C18 C13 C14 118.1(11) . . ?
C14 C13 C12 117.7(11) . . ?
C46 C47 C48 116.2(8) . . ?
C46 C47 C54 108.8(8) . . ?
C46 C47 H47 106.4 . . ?
C48 C47 C54 111.9(8) . . ?
C48 C47 H47 106.4 . . ?
C54 C47 H47 106.4 . . ?
C34 C39 H39 119.7 . . ?
C34 C39 C38 120.6(10) . . ?
C38 C39 H39 119.7 . . ?
C28 C33 H33 119.4 . . ?
C28 C33 C32 121.2(11) . . ?
C32 C33 H33 119.4 . . ?
C48 C53 H53 119.0 . . ?
C52 C53 C48 122.0(10) . . ?
C52 C53 H53 119.0 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C37 C36 C35 118.7(11) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(10) . . ?
C36 C35 H35 119.3 . . ?
C54 C59 H59 119.0 . . ?
C58 C59 C54 122.0(10) . . ?
C58 C59 H59 119.0 . . ?
C19 C12 C13 112.8(9) . . ?
C19 C12 H12 106.7 . . ?
C11 C12 C19 113.6(9) . . ?
C11 C12 C13 109.8(9) . . ?
C11 C12 H12 106.7 . . ?
C13 C12 H12 106.7 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(10) . . ?
C31 C30 H30 120.3 . . ?
C64 C65 H65 120.8 . . ?
C66 C65 C64 118.4(11) . . ?
C66 C65 H65 120.8 . . ?
C61 C62 H62 105.7 . . ?
C63 C62 C61 111.9(8) . . ?
C63 C62 C69 115.5(8) . . ?
C63 C62 H62 105.7 . . ?
C69 C62 C61 111.5(8) . . ?
C69 C62 H62 105.7 . . ?
C48 C49 H49 118.9 . . ?
C48 C49 C50 122.2(10) . . ?
C50 C49 H49 118.9 . . ?
C63 C68 H68 119.1 . . ?
C63 C68 C67 121.7(11) . . ?
C67 C68 H68 119.1 . . ?
C49 C50 H50 121.6 . . ?
C51 C50 C49 116.9(10) . . ?
C51 C50 H50 121.6 . . ?
C19 C24 H24 118.3 . . ?
C19 C24 C23 123.4(12) . . ?
C23 C24 H24 118.3 . . ?
C39 C38 H38 120.7 . . ?
C37 C38 C39 118.6(10) . . ?
C37 C38 H38 120.7 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C69 C74 H74 119.4 . . ?
C69 C74 C73 121.1(12) . . ?
C73 C74 H74 119.4 . . ?
C13 C18 H18 118.8 . . ?
C13 C18 C17 122.4(11) . . ?
C17 C18 H18 118.8 . . ?
C72 C71 H71 120.7 . . ?
C72 C71 C70 118.6(13) . . ?
C70 C71 H71 120.7 . . ?
F2 C31 C30 118.9(11) . . ?
F2 C31 C32 119.4(11) . . ?
C32 C31 C30 121.7(10) . . ?
C6 C7 H7 108.1 . . ?
C6 C7 C8 111.9(10) . . ?
C6 C7 C9 111.1(10) . . ?
C8 C7 H7 108.1 . . ?
C8 C7 C9 109.4(10) . . ?
C9 C7 H7 108.1 . . ?
F1 C37 C36 119.3(11) . . ?
C38 C37 F1 118.3(11) . . ?
C38 C37 C36 122.4(10) . . ?
C52 C51 F7 118.1(11) . . ?
C52 C51 C50 124.0(11) . . ?
C50 C51 F7 117.8(11) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.2(11) . . ?
C56 C55 H55 119.4 . . ?
C41 C42 H42 108.3 . . ?
C41 C42 C44 112.2(10) . . ?
C41 C42 C43 111.3(9) . . ?
C44 C42 H42 108.3 . . ?
C44 C42 C43 108.4(10) . . ?
C43 C42 H42 108.3 . . ?
C59 C58 H58 121.3 . . ?
C57 C58 C59 117.3(11) . . ?
C57 C58 H58 121.3 . . ?
C71 C72 F6 119.1(13) . . ?
C71 C72 C73 123.5(11) . . ?
C73 C72 F6 117.4(13) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C33 C32 H32 120.4 . . ?
C31 C32 C33 119.1(11) . . ?
C31 C32 H32 120.4 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(12) . . ?
C21 C20 H20 120.0 . . ?
C23 C22 F4 118.9(12) . . ?
C21 C22 F4 117.9(14) . . ?
C21 C22 C23 123.2(12) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(13) . . ?
C15 C14 H14 119.4 . . ?
F8 C57 C58 117.9(12) . . ?
F8 C57 C56 118.3(11) . . ?
C58 C57 C56 123.8(11) . . ?
C69 C70 C71 120.8(13) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C68 C67 H67 120.6 . . ?
C66 C67 C68 118.9(11) . . ?
C66 C67 H67 120.6 . . ?
F5 C66 C65 118.6(12) . . ?
F5 C66 C67 119.9(11) . . ?
C67 C66 C65 121.4(11) . . ?
C24 C23 H23 121.6 . . ?
C22 C23 C24 116.7(12) . . ?
C22 C23 H23 121.6 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C18 C17 H17 121.3 . . ?
C16 C17 C18 117.4(13) . . ?
C16 C17 H17 121.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F3 C16 C17 118.0(14) . . ?
F3 C16 C15 118.9(13) . . ?
C15 C16 C17 123.1(13) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.7(12) . . ?
C16 C15 H15 121.2 . . ?
C55 C56 H56 121.2 . . ?
C57 C56 C55 117.6(10) . . ?
C57 C56 H56 121.2 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.1(14) . . ?
C22 C21 H21 120.4 . . ?
C74 C73 H73 121.5 . . ?
C72 C73 C74 117.1(12) . . ?
C72 C73 H73 121.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
Ni1 N2 C40 C61 -77.5(11) . . . . ?
Ni1 N2 C40 C41 98.4(10) . . . . ?
Ni1 N2 C4 C3 0.5(11) . . . . ?
Ni1 N2 C4 C2 -177.3(8) . . . . ?
Ni1 N1 C5 C26 -77.1(11) . . . . ?
Ni1 N1 C5 C6 98.6(10) . . . . ?
Ni1 N1 C3 C4 -0.4(11) . . . . ?
Ni1 N1 C3 C1 -177.7(8) . . . . ?
F2 C31 C32 C33 179.6(10) . . . . ?
F4 C22 C23 C24 177.5(11) . . . . ?
F4 C22 C21 C20 -177.4(12) . . . . ?
F8 C57 C56 C55 -179.0(12) . . . . ?
N1 C5 C26 C27 -11.8(13) . . . . ?
N1 C5 C26 C25 176.9(9) . . . . ?
N1 C5 C6 C10 -175.1(9) . . . . ?
N1 C5 C6 C7 8.4(15) . . . . ?
N1 C3 C4 N2 0.0(13) . . . . ?
N1 C3 C4 C2 177.9(9) . . . . ?
F6 C72 C73 C74 179.1(11) . . . . ?
F3 C16 C15 C14 -178.1(12) . . . . ?
C5 N1 C3 C4 178.5(8) . . . . ?
C5 N1 C3 C1 1.3(15) . . . . ?
C5 C26 C27 C34 -75.7(11) . . . . ?
C5 C26 C27 C28 155.8(9) . . . . ?
C5 C26 C25 C11 -1.6(15) . . . . ?
C5 C6 C7 C8 112.4(12) . . . . ?
C5 C6 C7 C9 -125.0(12) . . . . ?
C40 N2 C4 C3 -177.1(8) . . . . ?
C40 N2 C4 C2 5.2(15) . . . . ?
C40 C61 C60 C46 -1.4(16) . . . . ?
C40 C61 C62 C63 152.4(9) . . . . ?
C40 C61 C62 C69 -76.6(11) . . . . ?
C40 C41 C45 C46 0.9(15) . . . . ?
C40 C41 C42 C44 115.9(11) . . . . ?
C40 C41 C42 C43 -122.4(11) . . . . ?
C29 C28 C33 C32 1.2(16) . . . . ?
C29 C30 C31 F2 -179.4(10) . . . . ?
C29 C30 C31 C32 -0.1(18) . . . . ?
C3 N1 C5 C26 104.0(11) . . . . ?
C3 N1 C5 C6 -80.3(12) . . . . ?
C26 C5 C6 C10 0.5(15) . . . . ?
C26 C5 C6 C7 -176.0(10) . . . . ?
C26 C27 C34 C39 -49.3(12) . . . . ?
C26 C27 C34 C35 128.8(10) . . . . ?
C26 C27 C28 C29 -61.4(12) . . . . ?
C26 C27 C28 C33 123.9(10) . . . . ?
C26 C25 C11 C10 0.2(16) . . . . ?
C26 C25 C11 C12 -178.9(10) . . . . ?
C27 C26 C25 C11 -172.6(9) . . . . ?
C27 C34 C39 C38 178.7(10) . . . . ?
C27 C34 C35 C36 -178.3(10) . . . . ?
C27 C28 C33 C32 176.0(10) . . . . ?
C64 C63 C62 C61 -71.0(12) . . . . ?
C64 C63 C62 C69 160.0(10) . . . . ?
C64 C63 C68 C67 2.6(17) . . . . ?
C64 C65 C66 F5 -179.1(10) . . . . ?
C64 C65 C66 C67 -2.2(18) . . . . ?
C25 C26 C27 C34 95.4(11) . . . . ?
C25 C26 C27 C28 -33.1(13) . . . . ?
C25 C11 C12 C19 81.6(13) . . . . ?
C25 C11 C12 C13 -45.8(13) . . . . ?
C4 N2 C40 C61 99.7(11) . . . . ?
C4 N2 C40 C41 -84.4(12) . . . . ?
C34 C27 C28 C29 172.5(9) . . . . ?
C34 C27 C28 C33 -2.2(14) . . . . ?
C34 C39 C38 C37 -1.5(17) . . . . ?
C45 C41 C40 N2 -176.6(9) . . . . ?
C45 C41 C40 C61 -0.7(14) . . . . ?
C45 C41 C42 C44 -65.6(13) . . . . ?
C45 C41 C42 C43 56.1(13) . . . . ?
C45 C46 C60 C61 1.6(15) . . . . ?
C45 C46 C47 C48 42.0(14) . . . . ?
C45 C46 C47 C54 -85.3(12) . . . . ?
C19 C24 C23 C22 -1.4(18) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C48 C49 C50 C51 -1.1(18) . . . . ?
C10 C6 C7 C8 -64.0(14) . . . . ?
C10 C6 C7 C9 58.6(14) . . . . ?
C10 C11 C12 C19 -97.6(12) . . . . ?
C10 C11 C12 C13 135.0(11) . . . . ?
C60 C61 C40 N2 176.9(9) . . . . ?
C60 C61 C40 C41 1.0(15) . . . . ?
C60 C61 C62 C63 -30.1(13) . . . . ?
C60 C61 C62 C69 101.0(11) . . . . ?
C60 C46 C45 C41 -1.3(15) . . . . ?
C60 C46 C47 C48 -142.8(9) . . . . ?
C60 C46 C47 C54 89.8(11) . . . . ?
C63 C64 C65 C66 2.8(18) . . . . ?
C63 C68 C67 C66 -2.1(19) . . . . ?
C6 C5 C26 C27 172.6(9) . . . . ?
C6 C5 C26 C25 1.2(14) . . . . ?
C6 C10 C11 C25 1.6(16) . . . . ?
C6 C10 C11 C12 -179.2(10) . . . . ?
C28 C29 C30 C31 0.5(16) . . . . ?
C28 C27 C34 C39 78.2(12) . . . . ?
C28 C27 C34 C35 -103.7(11) . . . . ?
C28 C33 C32 C31 -0.8(18) . . . . ?
C11 C10 C6 C5 -1.9(16) . . . . ?
C11 C10 C6 C7 174.8(10) . . . . ?
C54 C59 C58 C57 2.7(18) . . . . ?
C54 C55 C56 C57 0.2(19) . . . . ?
C69 C74 C73 C72 0.4(18) . . . . ?
C13 C18 C17 C16 -0.1(18) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C47 C46 C45 C41 173.9(10) . . . . ?
C47 C46 C60 C61 -174.0(9) . . . . ?
C47 C48 C53 C52 174.9(10) . . . . ?
C47 C48 C49 C50 -174.6(10) . . . . ?
C47 C54 C59 C58 176.9(10) . . . . ?
C47 C54 C55 C56 -178.5(11) . . . . ?
C39 C34 C35 C36 -0.2(16) . . . . ?
C39 C38 C37 F1 179.6(10) . . . . ?
C39 C38 C37 C36 2.1(18) . . . . ?
C53 C48 C47 C46 34.1(14) . . . . ?
C53 C48 C47 C54 159.9(9) . . . . ?
C53 C48 C49 C50 2.0(16) . . . . ?
C53 C52 C51 F7 177.6(10) . . . . ?
C53 C52 C51 C50 0.4(18) . . . . ?
C35 C34 C39 C38 0.6(16) . . . . ?
C35 C36 C37 F1 -179.2(10) . . . . ?
C35 C36 C37 C38 -1.7(18) . . . . ?
C59 C54 C47 C46 57.0(12) . . . . ?
C59 C54 C47 C48 -72.9(12) . . . . ?
C59 C54 C55 C56 0.3(17) . . . . ?
C59 C58 C57 F8 177.6(11) . . . . ?
C59 C58 C57 C56 -2(2) . . . . ?
C12 C19 C24 C23 -179.8(11) . . . . ?
C12 C19 C20 C21 -180.0(12) . . . . ?
C12 C13 C18 C17 -178.0(10) . . . . ?
C12 C13 C14 C15 176.9(11) . . . . ?
C30 C29 C28 C27 -176.1(10) . . . . ?
C30 C29 C28 C33 -1.0(15) . . . . ?
C30 C31 C32 C33 0.3(19) . . . . ?
C65 C64 C63 C62 178.4(10) . . . . ?
C65 C64 C63 C68 -3.0(16) . . . . ?
C62 C61 C40 N2 -5.6(13) . . . . ?
C62 C61 C40 C41 178.5(9) . . . . ?
C62 C61 C60 C46 -178.9(9) . . . . ?
C62 C63 C68 C67 -178.9(11) . . . . ?
C62 C69 C74 C73 -179.5(10) . . . . ?
C62 C69 C70 C71 178.5(11) . . . . ?
C49 C48 C47 C46 -149.4(10) . . . . ?
C49 C48 C47 C54 -23.5(13) . . . . ?
C49 C48 C53 C52 -1.8(16) . . . . ?
C49 C50 C51 F7 -177.4(10) . . . . ?
C49 C50 C51 C52 -0.2(18) . . . . ?
C68 C63 C62 C61 110.5(11) . . . . ?
C68 C63 C62 C69 -18.5(15) . . . . ?
C68 C67 C66 F5 178.7(11) . . . . ?
C68 C67 C66 C65 1.9(19) . . . . ?
C24 C19 C12 C11 146.3(10) . . . . ?
C24 C19 C12 C13 -87.9(12) . . . . ?
C24 C19 C20 C21 -2.5(19) . . . . ?
C74 C69 C62 C61 142.7(10) . . . . ?
C74 C69 C62 C63 -88.2(12) . . . . ?
C74 C69 C70 C71 -2.1(18) . . . . ?
C18 C13 C12 C19 -1.3(15) . . . . ?
C18 C13 C12 C11 126.5(11) . . . . ?
C18 C13 C14 C15 -3.4(18) . . . . ?
C18 C17 C16 F3 177.2(11) . . . . ?
C18 C17 C16 C15 -1(2) . . . . ?
C71 C72 C73 C74 -1.0(19) . . . . ?
C37 C36 C35 C34 0.7(17) . . . . ?
C51 C52 C53 C48 0.6(16) . . . . ?
C55 C54 C47 C46 -124.3(10) . . . . ?
C55 C54 C47 C48 105.8(11) . . . . ?
C55 C54 C59 C58 -1.8(17) . . . . ?
C42 C41 C40 N2 1.9(14) . . . . ?
C42 C41 C40 C61 177.8(9) . . . . ?
C42 C41 C45 C46 -177.6(10) . . . . ?
C58 C57 C56 C55 1(2) . . . . ?
C72 C71 C70 C69 1.6(19) . . . . ?
C1 C3 C4 N2 177.3(9) . . . . ?
C1 C3 C4 C2 -4.8(14) . . . . ?
C20 C19 C12 C11 -36.3(15) . . . . ?
C20 C19 C12 C13 89.5(13) . . . . ?
C20 C19 C24 C23 2.8(18) . . . . ?
C14 C13 C12 C19 178.3(10) . . . . ?
C14 C13 C12 C11 -53.9(13) . . . . ?
C14 C13 C18 C17 2.4(17) . . . . ?
C70 C69 C62 C61 -37.9(14) . . . . ?
C70 C69 C62 C63 91.2(12) . . . . ?
C70 C69 C74 C73 1.1(17) . . . . ?
C70 C71 C72 F6 179.9(11) . . . . ?
C70 C71 C72 C73 0(2) . . . . ?
C23 C22 C21 C20 0(2) . . . . ?
C17 C16 C15 C14 1(2) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?

_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 1.794
_oxdiff_exptl_absorpt_empirical_full_min 0.479
####################################################################### 
# 
# 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_Ni5
_database_code_depnum_ccdc_archive 'CCDC 2161610'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_date             2021-09-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br2 C46 F4 N2 Ni)'
_chemical_formula_sum            'C92 H81.01 Br4 F8 N4 Ni2'
_chemical_formula_weight         1831.67
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N F Ni Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.1623(12)
_cell_length_b                   15.6426(9)
_cell_length_c                   18.6622(9)
_cell_angle_alpha                78.343(4)
_cell_angle_beta                 78.089(5)
_cell_angle_gamma                78.104(6)
_cell_volume                     4178.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8952
_cell_measurement_temperature    170.00(13)
_cell_measurement_theta_max      62.4550
_cell_measurement_theta_min      2.9240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.337
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1858
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.454
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00 114.00   0.50    1.50    --   47.45  78.00 -29.00  176
  2  ω     80.00 160.00   0.50    6.50    --  103.25  78.00 -29.00  160
  3  ω     98.00 167.00   0.50    6.50    --  103.25  45.00 -60.00  138
  4  ω     87.00 169.00   0.50    6.50    --  103.25  61.00 -90.00  164
  5  ω     88.00 168.00   0.50    6.50    --  103.25  61.00-120.00  160
  6  ω     81.00 120.00   0.50    6.50    --  103.25 125.00  60.00   78
  7  ω     49.00  74.00   0.50    6.50    --  103.25 -61.00 -30.00   50
  8  ω     32.00  75.00   0.50    6.50    --  103.25 -61.00   0.00   86
  9  ω     20.00  95.00   0.50    1.50    --   47.45-125.00  90.00  150
 10  ω     56.00  90.00   0.50    6.50    --  103.25 -94.00 150.00   68
 11  ω     48.00  74.00   0.50    6.50    --  103.25-125.00 120.00   52
 12  ω     31.00  84.00   0.50    6.50    --  103.25 -94.00  90.00  106
 13  ω    -27.00  26.00   0.50    1.50    --   47.45 -19.00-150.00  106
 14  ω    -11.00  57.00   0.50    1.50    --   47.45 -78.00-154.00  136
 15  ω     34.00 113.00   0.50    6.50    --  103.25 -78.00-154.00  158
 16  ω     31.00 104.00   0.50    6.50    --  103.25 -94.00-180.00  146
 17  ω    -22.00  15.00   0.50    1.50    --  -47.45  19.00 -90.00   74
 18  ω    -60.00   2.00   0.50    1.50    --  -47.45  78.00 -29.00  124
 19  ω    -53.00 -28.00   0.50    6.50    --  -99.00 125.00 120.00   50
 20  ω    -73.00 -27.00   0.50    6.50    --  -99.00 125.00   0.00   92
 21  ω    -81.00 -33.00   0.50    6.50    --  -99.00  78.00 -29.00   96
 22  ω   -112.00 -68.00   0.50    6.50    --  -99.00 125.00  30.00   88
 23  ω   -110.00 -84.00   0.50    6.50    --  -99.00 125.00   0.00   52
 24  ω   -111.00 -31.00   0.50    6.50    --  -99.00 125.00 -60.00  160
 25  ω   -110.00 -79.00   0.50    6.50    --  -99.00 125.00-120.00   62
 26  ω   -125.00 -98.00   0.50    6.50    --  -99.00 144.00-109.28   54
 27  ω   -106.00 -30.00   0.50    6.50    --  -99.00 125.00 -30.00  152
 28  ω   -108.00 -74.00   0.50    6.50    --  -99.00 125.00 120.00   68
 29  ω    -86.00 -26.00   0.50    6.50    --  -99.00 144.00 158.87  120
 30  ω   -109.00 -28.00   0.50    6.50    --  -99.00 116.00 103.30  162
 31  ω   -125.00 -96.00   0.50    6.50    --  -99.00 144.00 158.87   58
 32  ω   -111.00 -85.00   0.50    6.50    --  -99.00 -53.00  99.64   52
 33  ω   -109.00 -80.00   0.50    1.50    --  -47.45-125.00  30.00   58
 34  ω   -119.00 -74.00   0.50    1.50    --  -47.45-125.00 -60.00   90
 35  ω   -105.00 -39.00   0.50    1.50    --  -47.45 -78.00-154.00  132
 36  ω   -139.00 -83.00   0.50    6.50    --  -99.00 -78.00-154.00  112
 37  ω   -161.00 -82.00   0.50    6.50    --  -99.00 -64.00  81.69  158
 38  ω   -165.00-123.00   0.50    6.50    --  -99.00 -53.00  99.64   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1027948000
_diffrn_orient_matrix_UB_12      0.0027266000
_diffrn_orient_matrix_UB_13      0.0028350000
_diffrn_orient_matrix_UB_21      -0.0029876000
_diffrn_orient_matrix_UB_22      -0.0675545000
_diffrn_orient_matrix_UB_23      0.0726729000
_diffrn_orient_matrix_UB_31      -0.0231143000
_diffrn_orient_matrix_UB_32      0.0764709000
_diffrn_orient_matrix_UB_33      0.0450716000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8882
_reflns_number_total             14739
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.883
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         14739
_refine_ls_number_restraints     1068
_refine_ls_R_factor_all          0.1802
_refine_ls_R_factor_gt           0.1352
_refine_ls_restrained_S_all      1.314
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3446
_refine_ls_wR_factor_ref         0.3816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C60-C65 = C64-C63 = C62-C61
 1.39 with sigma of 0.01
 C66-C71 = C67-C68 = C70-C69
 1.39 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
C57 \\sim C51 \\sim C56 \\sim C58 \\sim C55 \\sim C52 \\sim C53 \\sim C54 \\sim
C99 \\sim C109 \\sim C103 \\sim C93 \\sim C98 \\sim C102 \\sim C111 \\sim C110:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
F9 \\sim C01W \\sim C020 \\sim C87 \\sim C91 \\sim C92 \\sim C89 \\sim C90
\\sim C105 \\sim C104 \\sim C81 \\sim C82 \\sim C86 \\sim C80 \\sim C95 \\sim
C106 \\sim C107 \\sim C108 \\sim F5 \\sim C94 \\sim C97 \\sim F10 \\sim C96
\\sim C83 \\sim C84 \\sim C85 \\sim F6 \\sim C88 \\sim C100 \\sim C101: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
F8 \\sim C62 \\sim C63 \\sim C60 \\sim C69 \\sim C65 \\sim C67 \\sim F7 \\sim
C64 \\sim C70 \\sim C68 \\sim C66 \\sim C71 \\sim C59 \\sim C61: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C57) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C103)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C111) \\sim Ueq, Uanis(C110) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F9) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C89) \\sim Ueq,
Uanis(C90) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C95) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(F5)
\\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(C88) \\sim Ueq,
Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F8) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(F7) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C61) \\sim Ueq,
Uanis(C59) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C99)=Sof(C109)=Sof(C103)=Sof(C93)=Sof(C98)=Sof(C102)=Sof(C111)=Sof(C110)=
 1-FVAR(1)
 Sof(C57)=Sof(C51)=Sof(C56)=Sof(C58)=Sof(C55)=Sof(C52)=Sof(C53)=Sof(C54)=FVAR(1)
 Sof(C81)=Sof(C82)=Sof(C83)=Sof(C84)=Sof(C85)=Sof(F6)=Sof(C86)=Sof(C80)=
 Sof(C95)=Sof(C100)=Sof(C106)=Sof(C101)=Sof(C107)=Sof(C108)=Sof(F5)=1-FVAR(2)
 Sof(F9)=Sof(C01W)=Sof(C020)=Sof(C87)=Sof(C91)=Sof(C92)=Sof(C88)=Sof(C89)=
 Sof(C90)=Sof(C105)=Sof(C104)=Sof(C94)=Sof(C97)=Sof(F10)=Sof(C96)=FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br3 Br 0.57157(9) -0.32738(8) 0.55842(6) 0.0697(4) Uani 1 1 d . . . . .
Br4 Br 0.79771(9) -0.43317(8) 0.42622(7) 0.0735(4) Uani 1 1 d . . . . .
Br1 Br 0.32637(11) 0.93314(8) 0.42576(7) 0.0818(4) Uani 1 1 d . . . . .
Ni2 Ni 0.72098(12) -0.31988(10) 0.49331(9) 0.0567(5) Uani 1 1 d . . . . .
Br2 Br 0.08484(11) 0.86084(15) 0.45054(9) 0.1112(6) Uani 1 1 d . . . . .
Ni1 Ni 0.23571(13) 0.82288(10) 0.46821(9) 0.0605(5) Uani 1 1 d . . . . .
F1 F 0.6538(6) 0.8051(5) -0.0422(5) 0.100(2) Uani 1 1 d . . . . .
N2 N 0.2516(6) 0.7631(4) 0.5724(4) 0.0505(18) Uani 1 1 d . . . . .
N3 N 0.7922(6) -0.2826(5) 0.5575(4) 0.057(2) Uani 1 1 d . . . . .
F4 F -0.1380(7) 0.6910(6) 1.0359(5) 0.110(3) Uani 1 1 d . . . . .
N1 N 0.3080(6) 0.7059(5) 0.4451(4) 0.0542(19) Uani 1 1 d . . . . .
N4 N 0.7378(6) -0.1987(5) 0.4350(4) 0.060(2) Uani 1 1 d . . . . .
C31 C 0.0827(7) 0.8226(6) 0.7348(5) 0.054(2) Uani 1 1 d . . . . .
C30 C 0.1287(7) 0.8711(6) 0.7646(5) 0.054(2) Uani 1 1 d . . . . .
C11 C 0.4236(7) 0.6876(6) 0.3357(5) 0.055(2) Uani 1 1 d . . . . .
C10 C 0.4503(8) 0.6614(6) 0.2648(5) 0.057(2) Uani 1 1 d . . . . .
F2 F 0.5535(10) 0.2355(5) 0.1685(5) 0.135(4) Uani 1 1 d . . . . .
C5 C 0.3366(7) 0.6795(6) 0.3747(6) 0.056(2) Uani 1 1 d . . . . .
C49 C 0.8121(7) -0.2028(6) 0.5333(6) 0.056(2) Uani 1 1 d . . . . .
F3 F -0.1052(9) 1.2622(6) 0.7828(6) 0.141(4) Uani 1 1 d . . . . .
C26 C 0.2111(7) 0.7993(6) 0.6375(5) 0.049(2) Uani 1 1 d . . . . .
C9 C 0.3883(7) 0.6289(6) 0.2355(5) 0.053(2) Uani 1 1 d . . . . .
C73 C 0.6154(8) -0.1083(6) 0.3729(6) 0.058(2) Uani 1 1 d . . . . .
C29 C 0.2159(7) 0.8839(6) 0.7302(5) 0.053(2) Uani 1 1 d . . . . .
C32 C 0.1224(7) 0.7847(6) 0.6716(5) 0.052(2) Uani 1 1 d . . . . .
C4 C 0.2982(7) 0.6842(6) 0.5761(5) 0.051(2) Uani 1 1 d . . . . .
C27 C 0.2594(7) 0.8474(6) 0.6674(5) 0.054(2) Uani 1 1 d . . . . .
C75 C 0.5756(8) -0.0775(7) 0.3067(6) 0.064(3) Uani 1 1 d . . . . .
F8 F 1.2846(8) -0.4961(9) 0.7986(7) 0.151(4) Uani 1 1 d . U . . .
C3 C 0.3328(7) 0.6531(6) 0.5029(5) 0.051(2) Uani 1 1 d . . . . .
C13 C 0.4174(8) 0.5990(6) 0.1588(5) 0.056(2) Uani 1 1 d . . . . .
C25 C 0.4467(8) 0.7375(7) 0.0699(6) 0.061(3) Uani 1 1 d . . . . .
C34 C 0.0861(7) 0.9113(7) 0.8350(5) 0.055(2) Uani 1 1 d . . . . .
C20 C 0.4825(8) 0.6530(6) 0.1059(5) 0.058(3) Uani 1 1 d . . . . .
C14 C 0.4518(8) 0.5004(6) 0.1642(5) 0.057(2) Uani 1 1 d . . . . .
C8 C 0.3040(8) 0.6197(7) 0.2764(6) 0.061(3) Uani 1 1 d . . . . .
C50 C 0.7843(7) -0.1569(6) 0.4598(6) 0.058(2) Uani 1 1 d . . . . .
C72 C 0.7004(8) -0.1612(6) 0.3666(5) 0.059(2) Uani 1 1 d . . . . .
C6 C 0.2758(7) 0.6451(7) 0.3443(6) 0.057(2) Uani 1 1 d . . . . .
C2 C 0.3197(9) 0.6236(7) 0.6450(6) 0.070(3) Uani 1 1 d . . . . .
C35 C 0.0228(8) 0.8540(7) 0.8899(5) 0.061(3) Uani 1 1 d . . . . .
C1 C 0.3921(8) 0.5642(6) 0.5014(6) 0.060(3) Uani 1 1 d . . . . .
F9 F 0.1915(16) 0.0454(17) 0.2469(11) 0.108(6) Uani 0.553(15) 1 d . U P A 1
C46 C -0.0047(8) 1.0387(7) 0.7558(6) 0.062(3) Uani 1 1 d . . . . .
C12 C 0.4908(9) 0.7223(8) 0.3649(6) 0.070(3) Uani 1 1 d . . . . .
C41 C 0.0386(7) 1.0076(7) 0.8172(6) 0.058(2) Uani 1 1 d . . . . .
C47 C 0.8571(9) -0.1526(7) 0.5725(7) 0.072(3) Uani 1 1 d . . . . .
C74 C 0.5675(9) -0.0822(8) 0.4462(6) 0.069(3) Uani 1 1 d . . . . .
C57 C 0.8927(18) -0.3854(15) 0.6272(12) 0.052(4) Uani 0.545(14) 1 d . U P B 1
C76 C 0.6225(12) -0.1021(7) 0.2407(7) 0.085(4) Uani 1 1 d . . . . .
C39 C 0.0076(10) 0.7221(8) 0.9817(6) 0.077(3) Uani 1 1 d . . . . .
C62 C 0.7651(9) -0.5606(8) 1.0127(7) 0.077(3) Uani 1 1 d D U . . .
C42 C 0.0295(9) 1.0635(8) 0.8681(7) 0.073(3) Uani 1 1 d . . . . .
C24 C 0.5045(11) 0.7879(7) 0.0196(6) 0.074(3) Uani 1 1 d . . . . .
C48 C 0.8133(9) -0.0710(7) 0.4235(7) 0.077(3) Uani 1 1 d . . . . .
C23 C 0.5959(10) 0.7569(7) 0.0075(6) 0.073(3) Uani 1 1 d . . . . .
C51 C 0.8113(17) -0.3243(16) 0.6289(15) 0.053(5) Uani 0.545(14) 1 d . U P B 1
C40 C 0.0614(10) 0.7787(8) 0.9331(6) 0.073(3) Uani 1 1 d . . . . .
C19 C 0.4547(10) 0.4602(8) 0.1040(6) 0.076(3) Uani 1 1 d . . . . .
C63 C 0.7570(10) -0.6231(10) 0.9777(7) 0.086(3) Uani 1 1 d D U . . .
C28 C 0.3567(8) 0.8591(8) 0.6324(6) 0.066(3) Uani 1 1 d . . . . .
C33 C 0.0745(9) 0.7270(8) 0.6431(6) 0.068(3) Uani 1 1 d . . . . .
C21 C 0.5761(8) 0.6243(7) 0.0929(6) 0.068(3) Uani 1 1 d . . . . .
C15 C 0.4862(10) 0.4479(7) 0.2255(6) 0.072(3) Uani 1 1 d . . . . .
C45 C -0.0536(9) 1.1261(8) 0.7443(7) 0.077(3) Uani 1 1 d . . . . .
C38 C -0.0844(9) 0.7454(8) 0.9880(7) 0.077(3) Uani 1 1 d . . . . .
C78 C 0.7488(10) -0.1839(8) 0.2987(7) 0.082(4) Uani 1 1 d . . . . .
C01W C 0.6178(17) -0.0156(18) 0.1117(15) 0.064(4) Uani 0.553(15) 1 d . U P A 1
C56 C 0.9185(15) -0.4230(14) 0.6959(12) 0.057(4) Uani 0.545(14) 1 d . U P B 1
C43 C -0.0199(11) 1.1499(10) 0.8545(9) 0.088(4) Uani 1 1 d . . . . .
C77 C 0.7081(11) -0.1528(9) 0.2352(7) 0.088(4) Uani 1 1 d . . . . .
C020 C 0.562(2) -0.0748(16) 0.1716(13) 0.058(4) Uani 0.553(15) 1 d . U P A 1
C79 C 0.8451(11) -0.2326(11) 0.2912(8) 0.103(5) Uani 1 1 d . . . . .
C7 C 0.1824(9) 0.6313(9) 0.3893(7) 0.078(3) Uani 1 1 d . . . . .
C18 C 0.4872(12) 0.3737(10) 0.1051(8) 0.096(5) Uani 1 1 d . . . . .
C44 C -0.0603(11) 1.1757(8) 0.7954(8) 0.084(4) Uani 1 1 d . . . . .
C36 C -0.0698(9) 0.8756(9) 0.8985(8) 0.086(4) Uani 1 1 d . . . . .
C87 C 0.4610(18) -0.0384(17) 0.1903(14) 0.065(4) Uani 0.553(15) 1 d . U P A 1
C17 C 0.5199(12) 0.3239(7) 0.1679(7) 0.089(4) Uani 1 1 d . . . . .
C60 C 0.8547(13) -0.5115(10) 0.8870(10) 0.108(4) Uani 1 1 d D U . . .
C58 C 0.955(2) -0.4056(19) 0.5570(18) 0.060(6) Uani 0.545(14) 1 d . U P B 1
C69 C 1.1949(11) -0.4913(10) 0.8056(8) 0.099(4) Uani 1 1 d D U . . .
C16 C 0.5188(13) 0.3598(8) 0.2275(7) 0.092(4) Uani 1 1 d . . . . .
C65 C 0.8293(12) -0.5842(11) 0.8719(11) 0.102(4) Uani 1 1 d D U . . .
C91 C 0.326(2) 0.077(2) 0.2031(17) 0.081(5) Uani 0.553(15) 1 d . U P A 1
C55 C 0.8654(15) -0.3996(12) 0.7627(10) 0.054(4) Uani 0.545(14) 1 d . U P B 1
C67 C 1.0437(11) -0.5335(11) 0.8134(9) 0.099(4) Uani 1 1 d D U . . .
C92 C 0.425(2) 0.049(2) 0.1849(16) 0.072(5) Uani 0.553(15) 1 d . U P A 1
C22 C 0.6339(10) 0.6761(8) 0.0426(8) 0.082(4) Uani 1 1 d . . . . .
F7 F 0.7140(10) -0.6946(10) 1.0318(8) 0.162(5) Uani 1 1 d . U . . .
C64 C 0.7963(12) -0.6390(14) 0.9079(8) 0.108(4) Uani 1 1 d D U . . .
C88 C 0.400(2) -0.0985(17) 0.2150(14) 0.068(5) Uani 0.553(15) 1 d . U P A 1
C70 C 1.1403(12) -0.4101(11) 0.8143(10) 0.111(4) Uani 1 1 d D U . . .
C68 C 1.1392(12) -0.5630(14) 0.8063(11) 0.125(5) Uani 1 1 d D U . . .
C52 C 0.7546(16) -0.3005(15) 0.6920(10) 0.054(4) Uani 0.545(14) 1 d . U P B 1
C89 C 0.311(2) -0.075(2) 0.2333(16) 0.078(5) Uani 0.553(15) 1 d . U P A 1
C37 C -0.1267(12) 0.8205(11) 0.9478(11) 0.117(6) Uani 1 1 d . . . . .
C90 C 0.286(2) 0.019(2) 0.2261(15) 0.080(5) Uani 0.553(15) 1 d . U P A 1
C66 C 1.0036(15) -0.4583(13) 0.8259(11) 0.121(5) Uani 1 1 d D U . . .
C53 C 0.6691(19) -0.2331(19) 0.6887(14) 0.082(7) Uani 0.545(14) 1 d . U P B 1
C54 C 0.7794(15) -0.3371(13) 0.7635(11) 0.062(4) Uani 0.545(14) 1 d . U P B 1
C71 C 1.0537(16) -0.3933(14) 0.8239(13) 0.138(6) Uani 1 1 d D U . . .
C59 C 0.8996(14) -0.4336(12) 0.8382(10) 0.110(4) Uani 1 1 d . U . . .
C61 C 0.8171(12) -0.4976(10) 0.9728(10) 0.114(4) Uani 1 1 d D U . . .
C99 C 0.833(2) -0.344(2) 0.6206(18) 0.054(5) Uani 0.455(14) 1 d . U P B 2
C109 C 0.919(2) -0.3960(19) 0.6061(19) 0.053(5) Uani 0.455(14) 1 d . U P B 2
C103 C 0.9424(18) -0.4556(17) 0.6698(14) 0.056(4) Uani 0.455(14) 1 d . U P B 2
C93 C 0.8941(15) -0.4615(15) 0.7389(12) 0.051(4) Uani 0.455(14) 1 d . U P B 2
C98 C 0.8115(18) -0.4072(14) 0.7549(12) 0.053(4) Uani 0.455(14) 1 d . U P B 2
C102 C 0.7778(18) -0.3491(19) 0.6946(13) 0.057(4) Uani 0.455(14) 1 d . U P B 2
C111 C 0.688(2) -0.283(2) 0.7068(14) 0.067(6) Uani 0.455(14) 1 d . U P B 2
C110 C 0.975(3) -0.388(3) 0.532(2) 0.066(9) Uani 0.455(14) 1 d . U P B 2
C105 C 0.6475(19) 0.0653(17) 0.1330(15) 0.071(5) Uani 0.553(15) 1 d . U P A 1
C104 C 0.6189(19) -0.0293(14) 0.0349(13) 0.069(4) Uani 0.553(15) 1 d . U P A 1
C94 C 0.715(2) 0.096(2) 0.0604(19) 0.083(5) Uani 0.553(15) 1 d . U P A 1
C97 C 0.6708(18) 0.0166(16) -0.0241(13) 0.071(5) Uani 0.553(15) 1 d . U P A 1
F10 F 0.7651(13) 0.1288(14) -0.0710(12) 0.112(6) Uani 0.553(15) 1 d . U P A 1
C96 C 0.7180(19) 0.079(2) -0.0084(16) 0.071(5) Uani 0.553(15) 1 d . U P A 1
C81 C 0.648(2) -0.007(3) 0.1097(19) 0.067(5) Uani 0.447(15) 1 d . U P A 2
C82 C 0.667(2) -0.0204(19) 0.0374(16) 0.069(5) Uani 0.447(15) 1 d . U P A 2
C83 C 0.716(3) 0.038(2) -0.0155(16) 0.068(5) Uani 0.447(15) 1 d . U P A 2
C84 C 0.736(2) 0.106(2) 0.013(2) 0.072(5) Uani 0.447(15) 1 d . U P A 2
C85 C 0.697(2) 0.129(2) 0.0845(17) 0.073(5) Uani 0.447(15) 1 d . U P A 2
F6 F 0.7784(14) 0.1693(16) -0.0388(11) 0.094(6) Uani 0.447(15) 1 d . U P A 2
C86 C 0.676(3) 0.047(3) 0.1180(19) 0.074(5) Uani 0.447(15) 1 d . U P A 2
C80 C 0.602(2) -0.0789(18) 0.1665(15) 0.055(5) Uani 0.447(15) 1 d . U P A 2
C95 C 0.496(3) -0.051(2) 0.1790(16) 0.057(5) Uani 0.447(15) 1 d . U P A 2
C100 C 0.437(2) -0.112(2) 0.1971(17) 0.066(5) Uani 0.447(15) 1 d . U P A 2
C106 C 0.457(2) 0.042(3) 0.174(2) 0.072(6) Uani 0.447(15) 1 d . U P A 2
C101 C 0.346(3) -0.095(2) 0.2163(19) 0.074(6) Uani 0.447(15) 1 d . U P A 2
C107 C 0.358(3) 0.065(3) 0.195(2) 0.078(5) Uani 0.447(15) 1 d . U P A 2
C108 C 0.301(3) -0.019(3) 0.212(2) 0.081(5) Uani 0.447(15) 1 d . U P A 2
F5 F 0.208(2) 0.006(2) 0.2296(18) 0.116(8) Uani 0.447(15) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br3 Ni2 2.353(2) . ?
Br4 Ni2 2.347(2) . ?
Br1 Ni1 2.338(2) . ?
Ni2 N3 2.006(9) . ?
Ni2 N4 2.024(8) . ?
Br2 Ni1 2.317(2) . ?
Ni1 N2 2.019(7) . ?
Ni1 N1 2.007(8) . ?
F1 C23 1.359(14) . ?
N2 C26 1.415(12) . ?
N2 C4 1.286(12) . ?
N3 C49 1.312(13) . ?
N3 C51 1.42(3) . ?
N3 C99 1.51(4) . ?
F4 C38 1.363(14) . ?
N1 C5 1.413(13) . ?
N1 C3 1.291(12) . ?
N4 C50 1.259(14) . ?
N4 C72 1.467(12) . ?
C31 C30 1.384(15) . ?
C31 C32 1.396(14) . ?
C30 C29 1.381(15) . ?
C30 C34 1.535(13) . ?
C11 C10 1.419(14) . ?
C11 C5 1.387(16) . ?
C11 C12 1.484(17) . ?
C10 C9 1.400(15) . ?
F2 C17 1.370(15) . ?
C5 C6 1.416(15) . ?
C49 C50 1.513(15) . ?
C49 C47 1.510(16) . ?
F3 C44 1.381(15) . ?
C26 C32 1.408(15) . ?
C26 C27 1.406(14) . ?
C9 C13 1.546(14) . ?
C9 C8 1.367(15) . ?
C73 C75 1.440(14) . ?
C73 C72 1.376(15) . ?
C73 C74 1.503(16) . ?
C29 C27 1.389(14) . ?
C32 C33 1.499(15) . ?
C4 C3 1.498(14) . ?
C4 C2 1.487(13) . ?
C27 C28 1.517(16) . ?
C75 C76 1.374(18) . ?
F8 C69 1.326(19) . ?
C3 C1 1.494(13) . ?
C13 C20 1.506(15) . ?
C13 C14 1.513(14) . ?
C25 C20 1.410(14) . ?
C25 C24 1.385(18) . ?
C34 C35 1.534(16) . ?
C34 C41 1.532(15) . ?
C20 C21 1.383(17) . ?
C14 C19 1.383(15) . ?
C14 C15 1.395(15) . ?
C8 C6 1.363(15) . ?
C50 C48 1.487(14) . ?
C72 C78 1.401(18) . ?
C6 C7 1.523(17) . ?
C35 C40 1.381(15) . ?
C35 C36 1.357(17) . ?
F9 C90 1.39(4) . ?
C46 C41 1.390(16) . ?
C46 C45 1.413(15) . ?
C41 C42 1.384(15) . ?
C57 C51 1.40(3) . ?
C57 C56 1.40(3) . ?
C57 C58 1.50(4) . ?
C76 C77 1.37(2) . ?
C76 C020 1.67(3) . ?
C76 C80 1.44(3) . ?
C39 C40 1.392(18) . ?
C39 C38 1.354(19) . ?
C62 C63 1.320(19) . ?
C62 C61 1.388(10) . ?
C42 C43 1.41(2) . ?
C24 C23 1.36(2) . ?
C23 C22 1.372(18) . ?
C51 C52 1.37(3) . ?
C19 C18 1.34(2) . ?
C63 F7 1.506(19) . ?
C63 C64 1.365(10) . ?
C21 C22 1.397(17) . ?
C15 C16 1.361(17) . ?
C45 C44 1.322(19) . ?
C38 C37 1.375(19) . ?
C78 C77 1.401(19) . ?
C78 C79 1.49(2) . ?
C01W C020 1.53(3) . ?
C01W C105 1.57(4) . ?
C01W C104 1.49(4) . ?
C56 C55 1.41(3) . ?
C43 C44 1.32(2) . ?
C020 C87 1.51(4) . ?
C18 C17 1.39(2) . ?
C36 C37 1.41(2) . ?
C87 C92 1.35(4) . ?
C87 C88 1.40(4) . ?
C17 C16 1.340(19) . ?
C60 C65 1.370(10) . ?
C60 C59 1.55(2) . ?
C60 C61 1.63(3) . ?
C69 C70 1.386(10) . ?
C69 C68 1.53(3) . ?
C65 C64 1.12(2) . ?
C91 C92 1.46(4) . ?
C91 C90 1.15(4) . ?
C55 C54 1.46(3) . ?
C55 C59 1.56(3) . ?
C67 C68 1.414(10) . ?
C67 C66 1.25(2) . ?
C88 C89 1.32(4) . ?
C70 C71 1.27(3) . ?
C52 C53 1.50(3) . ?
C52 C54 1.44(3) . ?
C89 C90 1.43(4) . ?
C66 C71 1.380(10) . ?
C66 C59 1.52(3) . ?
C59 C93 2.01(3) . ?
C99 C109 1.39(4) . ?
C99 C102 1.46(4) . ?
C109 C103 1.42(4) . ?
C109 C110 1.46(4) . ?
C103 C93 1.34(3) . ?
C93 C98 1.37(3) . ?
C98 C102 1.41(4) . ?
C102 C111 1.54(4) . ?
C105 C94 1.58(4) . ?
C104 C97 1.38(3) . ?
C94 C96 1.36(5) . ?
C97 C96 1.43(4) . ?
F10 C96 1.41(3) . ?
C81 C82 1.37(5) . ?
C81 C86 1.06(5) . ?
C81 C80 1.56(4) . ?
C82 C83 1.41(5) . ?
C83 C84 1.38(5) . ?
C84 C85 1.43(5) . ?
C84 F6 1.40(4) . ?
C85 C86 1.38(5) . ?
C80 C95 1.56(4) . ?
C95 C100 1.38(4) . ?
C95 C106 1.45(5) . ?
C100 C101 1.33(5) . ?
C106 C107 1.46(5) . ?
C101 C108 1.24(6) . ?
C107 C108 1.66(6) . ?
C108 F5 1.38(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br4 Ni2 Br3 119.01(8) . . ?
N3 Ni2 Br3 109.0(3) . . ?
N3 Ni2 Br4 116.5(2) . . ?
N3 Ni2 N4 80.3(3) . . ?
N4 Ni2 Br3 114.2(3) . . ?
N4 Ni2 Br4 111.7(3) . . ?
Br2 Ni1 Br1 116.69(9) . . ?
N2 Ni1 Br1 110.6(3) . . ?
N2 Ni1 Br2 114.2(3) . . ?
N1 Ni1 Br1 109.9(3) . . ?
N1 Ni1 Br2 119.0(3) . . ?
N1 Ni1 N2 81.2(3) . . ?
C26 N2 Ni1 125.0(5) . . ?
C4 N2 Ni1 113.9(6) . . ?
C4 N2 C26 121.0(7) . . ?
C49 N3 Ni2 113.4(7) . . ?
C49 N3 C51 117.0(13) . . ?
C49 N3 C99 121.6(15) . . ?
C51 N3 Ni2 128.8(12) . . ?
C99 N3 Ni2 124.3(14) . . ?
C5 N1 Ni1 127.5(6) . . ?
C3 N1 Ni1 113.1(6) . . ?
C3 N1 C5 119.4(8) . . ?
C50 N4 Ni2 116.1(6) . . ?
C50 N4 C72 121.1(8) . . ?
C72 N4 Ni2 122.8(7) . . ?
C30 C31 C32 122.0(9) . . ?
C31 C30 C34 122.2(9) . . ?
C29 C30 C31 119.3(9) . . ?
C29 C30 C34 118.5(9) . . ?
C10 C11 C12 118.2(10) . . ?
C5 C11 C10 118.9(9) . . ?
C5 C11 C12 123.0(9) . . ?
C9 C10 C11 119.6(10) . . ?
N1 C5 C6 119.6(9) . . ?
C11 C5 N1 120.0(9) . . ?
C11 C5 C6 120.4(9) . . ?
N3 C49 C50 116.0(9) . . ?
N3 C49 C47 126.3(9) . . ?
C47 C49 C50 117.7(9) . . ?
C32 C26 N2 118.1(8) . . ?
C27 C26 N2 120.4(9) . . ?
C27 C26 C32 121.5(8) . . ?
C10 C9 C13 119.9(9) . . ?
C8 C9 C10 119.9(9) . . ?
C8 C9 C13 120.1(9) . . ?
C75 C73 C74 121.5(10) . . ?
C72 C73 C75 117.6(10) . . ?
C72 C73 C74 120.8(9) . . ?
C30 C29 C27 121.5(9) . . ?
C31 C32 C26 117.3(9) . . ?
C31 C32 C33 121.5(10) . . ?
C26 C32 C33 121.1(9) . . ?
N2 C4 C3 115.0(8) . . ?
N2 C4 C2 126.0(9) . . ?
C2 C4 C3 119.0(8) . . ?
C26 C27 C28 121.1(9) . . ?
C29 C27 C26 118.3(10) . . ?
C29 C27 C28 120.5(9) . . ?
C76 C75 C73 119.5(11) . . ?
N1 C3 C4 116.6(8) . . ?
N1 C3 C1 124.6(9) . . ?
C1 C3 C4 118.7(8) . . ?
C20 C13 C9 112.8(8) . . ?
C20 C13 C14 112.5(9) . . ?
C14 C13 C9 112.9(8) . . ?
C24 C25 C20 119.8(11) . . ?
C35 C34 C30 112.3(8) . . ?
C41 C34 C30 112.2(8) . . ?
C41 C34 C35 111.9(8) . . ?
C25 C20 C13 118.5(10) . . ?
C21 C20 C13 122.7(9) . . ?
C21 C20 C25 118.8(10) . . ?
C19 C14 C13 119.0(9) . . ?
C19 C14 C15 117.6(9) . . ?
C15 C14 C13 123.4(8) . . ?
C6 C8 C9 122.0(10) . . ?
N4 C50 C49 113.8(8) . . ?
N4 C50 C48 126.3(10) . . ?
C48 C50 C49 119.9(10) . . ?
C73 C72 N4 117.7(9) . . ?
C73 C72 C78 122.5(10) . . ?
C78 C72 N4 119.7(10) . . ?
C5 C6 C7 120.2(9) . . ?
C8 C6 C5 119.2(10) . . ?
C8 C6 C7 120.5(10) . . ?
C40 C35 C34 118.8(11) . . ?
C36 C35 C34 122.3(9) . . ?
C36 C35 C40 118.9(11) . . ?
C41 C46 C45 120.8(10) . . ?
C46 C41 C34 122.4(9) . . ?
C42 C41 C34 119.0(10) . . ?
C42 C41 C46 118.2(10) . . ?
C51 C57 C58 124(2) . . ?
C56 C57 C51 116(2) . . ?
C56 C57 C58 120(2) . . ?
C75 C76 C020 114.3(15) . . ?
C75 C76 C80 131.6(17) . . ?
C77 C76 C75 121.9(11) . . ?
C77 C76 C020 123.5(15) . . ?
C77 C76 C80 106.4(16) . . ?
C38 C39 C40 117.9(11) . . ?
C63 C62 C61 116.9(13) . . ?
C41 C42 C43 119.1(12) . . ?
C23 C24 C25 119.7(10) . . ?
F1 C23 C22 117.1(13) . . ?
C24 C23 F1 120.5(11) . . ?
C24 C23 C22 122.3(12) . . ?
C57 C51 N3 114(2) . . ?
C52 C51 N3 120.6(19) . . ?
C52 C51 C57 125(2) . . ?
C35 C40 C39 121.4(13) . . ?
C18 C19 C14 121.3(12) . . ?
C62 C63 F7 110.2(12) . . ?
C62 C63 C64 129.7(15) . . ?
C64 C63 F7 118.7(15) . . ?
C20 C21 C22 120.8(10) . . ?
C16 C15 C14 121.6(10) . . ?
C44 C45 C46 117.9(12) . . ?
F4 C38 C37 118.2(13) . . ?
C39 C38 F4 118.5(11) . . ?
C39 C38 C37 123.2(12) . . ?
C72 C78 C77 118.4(13) . . ?
C72 C78 C79 121.7(12) . . ?
C77 C78 C79 119.6(13) . . ?
C020 C01W C105 119(2) . . ?
C104 C01W C020 113(2) . . ?
C104 C01W C105 126(2) . . ?
C57 C56 C55 122(2) . . ?
C44 C43 C42 120.0(11) . . ?
C76 C77 C78 120.0(13) . . ?
C01W C020 C76 103.6(19) . . ?
C87 C020 C76 117.8(18) . . ?
C87 C020 C01W 116(2) . . ?
C19 C18 C17 119.0(11) . . ?
C45 C44 F3 117.8(13) . . ?
C45 C44 C43 123.9(12) . . ?
C43 C44 F3 118.0(12) . . ?
C35 C36 C37 121.4(12) . . ?
C92 C87 C020 125(2) . . ?
C92 C87 C88 117(2) . . ?
C88 C87 C020 118(2) . . ?
F2 C17 C18 118.6(11) . . ?
C16 C17 F2 119.4(13) . . ?
C16 C17 C18 121.9(11) . . ?
C65 C60 C59 133.8(17) . . ?
C65 C60 C61 112.1(14) . . ?
C59 C60 C61 113.5(12) . . ?
F8 C69 C70 117.3(16) . . ?
F8 C69 C68 130.1(14) . . ?
C70 C69 C68 112.6(15) . . ?
C17 C16 C15 118.5(12) . . ?
C64 C65 C60 133(2) . . ?
C90 C91 C92 114(3) . . ?
C56 C55 C54 121.5(17) . . ?
C56 C55 C59 121.4(18) . . ?
C54 C55 C59 117.0(17) . . ?
C66 C67 C68 125.0(17) . . ?
C87 C92 C91 120(3) . . ?
C23 C22 C21 118.5(13) . . ?
C65 C64 C63 114.5(19) . . ?
C89 C88 C87 124(2) . . ?
C71 C70 C69 126.5(19) . . ?
C67 C68 C69 114.7(16) . . ?
C51 C52 C53 122.0(19) . . ?
C51 C52 C54 120(2) . . ?
C54 C52 C53 118(2) . . ?
C88 C89 C90 112(3) . . ?
C38 C37 C36 117.1(15) . . ?
F9 C90 C89 112(3) . . ?
C91 C90 F9 115(3) . . ?
C91 C90 C89 133(3) . . ?
C67 C66 C71 120(2) . . ?
C67 C66 C59 121.8(17) . . ?
C71 C66 C59 118.1(19) . . ?
C52 C54 C55 115.4(18) . . ?
C70 C71 C66 121(2) . . ?
C60 C59 C55 113.8(15) . . ?
C60 C59 C93 97.3(13) . . ?
C66 C59 C60 110.8(16) . . ?
C66 C59 C55 110.6(16) . . ?
C66 C59 C93 92.0(13) . . ?
C62 C61 C60 112.8(13) . . ?
C109 C99 N3 120(2) . . ?
C109 C99 C102 122(3) . . ?
C102 C99 N3 118(2) . . ?
C99 C109 C103 112(3) . . ?
C99 C109 C110 122(3) . . ?
C103 C109 C110 126(3) . . ?
C93 C103 C109 127(3) . . ?
C103 C93 C59 139.3(19) . . ?
C103 C93 C98 121(2) . . ?
C98 C93 C59 77.7(15) . . ?
C93 C98 C102 117(2) . . ?
C99 C102 C111 119(2) . . ?
C98 C102 C99 120(3) . . ?
C98 C102 C111 121(2) . . ?
C01W C105 C94 102(2) . . ?
C97 C104 C01W 119(2) . . ?
C96 C94 C105 126(3) . . ?
C104 C97 C96 118(2) . . ?
C94 C96 C97 125(2) . . ?
C94 C96 F10 120(3) . . ?
F10 C96 C97 116(3) . . ?
C82 C81 C80 115(3) . . ?
C86 C81 C82 114(4) . . ?
C86 C81 C80 131(4) . . ?
C81 C82 C83 118(3) . . ?
C84 C83 C82 114(3) . . ?
C83 C84 C85 126(3) . . ?
C83 C84 F6 116(3) . . ?
F6 C84 C85 116(3) . . ?
C86 C85 C84 96(3) . . ?
C81 C86 C85 143(4) . . ?
C76 C80 C81 120(3) . . ?
C76 C80 C95 104(2) . . ?
C81 C80 C95 111(2) . . ?
C100 C95 C80 123(3) . . ?
C100 C95 C106 119(3) . . ?
C106 C95 C80 119(3) . . ?
C101 C100 C95 127(3) . . ?
C95 C106 C107 117(3) . . ?
C108 C101 C100 123(4) . . ?
C106 C107 C108 116(3) . . ?
C101 C108 C107 118(4) . . ?
C101 C108 F5 128(4) . . ?
F5 C108 C107 114(3) . . ?

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
Ni2 N3 C49 C50 -4.2(11) . . . . ?
Ni2 N3 C49 C47 174.0(9) . . . . ?
Ni2 N3 C51 C57 91(2) . . . . ?
Ni2 N3 C51 C52 -92(2) . . . . ?
Ni2 N3 C99 C109 85(3) . . . . ?
Ni2 N3 C99 C102 -92(2) . . . . ?
Ni2 N4 C50 C49 -5.1(12) . . . . ?
Ni2 N4 C50 C48 174.1(9) . . . . ?
Ni2 N4 C72 C73 93.0(10) . . . . ?
Ni2 N4 C72 C78 -83.4(12) . . . . ?
Ni1 N2 C26 C32 86.9(9) . . . . ?
Ni1 N2 C26 C27 -94.1(9) . . . . ?
Ni1 N2 C4 C3 1.2(11) . . . . ?
Ni1 N2 C4 C2 -178.9(9) . . . . ?
Ni1 N1 C5 C11 95.6(10) . . . . ?
Ni1 N1 C5 C6 -84.2(11) . . . . ?
Ni1 N1 C3 C4 4.7(11) . . . . ?
Ni1 N1 C3 C1 -175.9(8) . . . . ?
F1 C23 C22 C21 -178.8(12) . . . . ?
N2 C26 C32 C31 -178.5(8) . . . . ?
N2 C26 C32 C33 4.3(13) . . . . ?
N2 C26 C27 C29 178.2(7) . . . . ?
N2 C26 C27 C28 -2.0(12) . . . . ?
N2 C4 C3 N1 -4.1(14) . . . . ?
N2 C4 C3 C1 176.5(9) . . . . ?
N3 C49 C50 N4 6.3(14) . . . . ?
N3 C49 C50 C48 -172.9(10) . . . . ?
N3 C51 C52 C53 3(4) . . . . ?
N3 C51 C52 C54 -174(2) . . . . ?
N3 C99 C109 C103 -174(2) . . . . ?
N3 C99 C109 C110 6(5) . . . . ?
N3 C99 C102 C98 178(2) . . . . ?
N3 C99 C102 C111 -9(4) . . . . ?
F4 C38 C37 C36 -179.9(15) . . . . ?
N1 C5 C6 C8 -179.9(9) . . . . ?
N1 C5 C6 C7 -3.8(14) . . . . ?
N4 C72 C78 C77 175.0(11) . . . . ?
N4 C72 C78 C79 -10.9(18) . . . . ?
C31 C30 C29 C27 -1.6(14) . . . . ?
C31 C30 C34 C35 33.0(12) . . . . ?
C31 C30 C34 C41 -94.1(11) . . . . ?
C30 C31 C32 C26 -1.6(13) . . . . ?
C30 C31 C32 C33 175.5(9) . . . . ?
C30 C29 C27 C26 2.4(13) . . . . ?
C30 C29 C27 C28 -177.5(9) . . . . ?
C30 C34 C35 C40 77.5(12) . . . . ?
C30 C34 C35 C36 -103.8(13) . . . . ?
C30 C34 C41 C46 32.8(14) . . . . ?
C30 C34 C41 C42 -154.4(10) . . . . ?
C11 C10 C9 C13 -179.2(8) . . . . ?
C11 C10 C9 C8 -2.4(14) . . . . ?
C11 C5 C6 C8 0.3(14) . . . . ?
C11 C5 C6 C7 176.4(10) . . . . ?
C10 C11 C5 N1 -179.4(8) . . . . ?
C10 C11 C5 C6 0.4(13) . . . . ?
C10 C9 C13 C20 -33.7(12) . . . . ?
C10 C9 C13 C14 95.2(11) . . . . ?
C10 C9 C8 C6 3.2(15) . . . . ?
F2 C17 C16 C15 179.2(16) . . . . ?
C5 N1 C3 C4 -178.5(9) . . . . ?
C5 N1 C3 C1 0.9(15) . . . . ?
C5 C11 C10 C9 0.7(13) . . . . ?
C49 N3 C51 C57 -100(2) . . . . ?
C49 N3 C51 C52 77(3) . . . . ?
C49 N3 C99 C109 -85(3) . . . . ?
C49 N3 C99 C102 99(3) . . . . ?
C26 N2 C4 C3 177.0(9) . . . . ?
C26 N2 C4 C2 -3.2(16) . . . . ?
C9 C13 C20 C25 -78.7(11) . . . . ?
C9 C13 C20 C21 99.3(11) . . . . ?
C9 C13 C14 C19 161.3(11) . . . . ?
C9 C13 C14 C15 -22.6(16) . . . . ?
C9 C8 C6 C5 -2.1(15) . . . . ?
C9 C8 C6 C7 -178.2(10) . . . . ?
C73 C75 C76 C77 -2.4(18) . . . . ?
C73 C75 C76 C020 171.1(12) . . . . ?
C73 C75 C76 C80 -177.1(19) . . . . ?
C73 C72 C78 C77 -1.2(19) . . . . ?
C73 C72 C78 C79 172.9(12) . . . . ?
C29 C30 C34 C35 -146.9(9) . . . . ?
C29 C30 C34 C41 86.0(11) . . . . ?
C32 C31 C30 C29 1.3(14) . . . . ?
C32 C31 C30 C34 -178.7(9) . . . . ?
C32 C26 C27 C29 -2.8(12) . . . . ?
C32 C26 C27 C28 177.1(9) . . . . ?
C4 N2 C26 C32 -88.4(11) . . . . ?
C4 N2 C26 C27 90.7(11) . . . . ?
C27 C26 C32 C31 2.4(13) . . . . ?
C27 C26 C32 C33 -174.8(9) . . . . ?
C75 C73 C72 N4 -175.0(9) . . . . ?
C75 C73 C72 C78 1.3(15) . . . . ?
C75 C76 C77 C78 2(2) . . . . ?
C75 C76 C020 C01W 121.2(18) . . . . ?
C75 C76 C020 C87 -8(2) . . . . ?
C75 C76 C80 C81 101(3) . . . . ?
C75 C76 C80 C95 -23(3) . . . . ?
F8 C69 C70 C71 -177.8(19) . . . . ?
F8 C69 C68 C67 -178.8(15) . . . . ?
C3 N1 C5 C11 -80.7(12) . . . . ?
C3 N1 C5 C6 99.5(11) . . . . ?
C13 C9 C8 C6 179.9(9) . . . . ?
C13 C20 C21 C22 179.1(11) . . . . ?
C13 C14 C19 C18 178.0(14) . . . . ?
C13 C14 C15 C16 -178.3(14) . . . . ?
C25 C20 C21 C22 -2.8(17) . . . . ?
C25 C24 C23 F1 179.4(10) . . . . ?
C25 C24 C23 C22 1.0(19) . . . . ?
C34 C30 C29 C27 178.3(8) . . . . ?
C34 C35 C40 C39 -177.3(10) . . . . ?
C34 C35 C36 C37 178.1(15) . . . . ?
C34 C41 C42 C43 -175.4(11) . . . . ?
C20 C13 C14 C19 -69.8(14) . . . . ?
C20 C13 C14 C15 106.4(12) . . . . ?
C20 C25 C24 C23 -2.5(16) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C14 C13 C20 C25 152.3(9) . . . . ?
C14 C13 C20 C21 -29.7(13) . . . . ?
C14 C19 C18 C17 -1(2) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C8 C9 C13 C20 149.6(10) . . . . ?
C8 C9 C13 C14 -81.6(12) . . . . ?
C50 N4 C72 C73 -88.4(13) . . . . ?
C50 N4 C72 C78 95.2(13) . . . . ?
C72 N4 C50 C49 176.2(9) . . . . ?
C72 N4 C50 C48 -4.6(17) . . . . ?
C72 C73 C75 C76 0.5(15) . . . . ?
C72 C78 C77 C76 -1(2) . . . . ?
C2 C4 C3 N1 176.1(10) . . . . ?
C2 C4 C3 C1 -3.3(15) . . . . ?
C35 C34 C41 C46 -94.5(11) . . . . ?
C35 C34 C41 C42 78.3(12) . . . . ?
C35 C36 C37 C38 2(3) . . . . ?
C46 C41 C42 C43 -2.3(17) . . . . ?
C46 C45 C44 F3 177.6(14) . . . . ?
C46 C45 C44 C43 4(2) . . . . ?
C12 C11 C10 C9 -179.6(9) . . . . ?
C12 C11 C5 N1 0.9(14) . . . . ?
C12 C11 C5 C6 -179.3(9) . . . . ?
C41 C34 C35 C40 -155.2(10) . . . . ?
C41 C34 C35 C36 23.5(15) . . . . ?
C41 C46 C45 C44 -3.0(19) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
C47 C49 C50 N4 -172.1(10) . . . . ?
C47 C49 C50 C48 8.7(15) . . . . ?
C74 C73 C75 C76 179.1(11) . . . . ?
C74 C73 C72 N4 6.4(14) . . . . ?
C74 C73 C72 C78 -177.3(11) . . . . ?
C57 C51 C52 C53 179(2) . . . . ?
C57 C51 C52 C54 2(4) . . . . ?
C57 C56 C55 C54 2(3) . . . . ?
C57 C56 C55 C59 -173(2) . . . . ?
C76 C020 C87 C92 94(3) . . . . ?
C76 C020 C87 C88 -86(3) . . . . ?
C76 C80 C95 C100 -81(3) . . . . ?
C76 C80 C95 C106 97(3) . . . . ?
C39 C38 C37 C36 -1(3) . . . . ?
C62 C63 C64 C65 -13(3) . . . . ?
C42 C43 C44 F3 -177.7(14) . . . . ?
C42 C43 C44 C45 -4(2) . . . . ?
C24 C25 C20 C13 -178.5(9) . . . . ?
C24 C25 C20 C21 3.4(15) . . . . ?
C24 C23 C22 C21 0(2) . . . . ?
C51 N3 C49 C50 -175.3(13) . . . . ?
C51 N3 C49 C47 2.9(18) . . . . ?
C51 C57 C56 C55 -1(3) . . . . ?
C51 C52 C54 C55 -1(3) . . . . ?
C40 C35 C36 C37 -3(2) . . . . ?
C40 C39 C38 F4 -179.4(12) . . . . ?
C40 C39 C38 C37 2(2) . . . . ?
C19 C14 C15 C16 -2(2) . . . . ?
C19 C18 C17 F2 -179.6(15) . . . . ?
C19 C18 C17 C16 1(3) . . . . ?
C63 C62 C61 C60 3(2) . . . . ?
C15 C14 C19 C18 2(2) . . . . ?
C45 C46 C41 C34 175.2(11) . . . . ?
C45 C46 C41 C42 2.4(17) . . . . ?
C38 C39 C40 C35 -3.1(19) . . . . ?
C01W C020 C87 C92 -29(4) . . . . ?
C01W C020 C87 C88 151(2) . . . . ?
C01W C105 C94 C96 21(4) . . . . ?
C01W C104 C97 C96 -3(3) . . . . ?
C56 C57 C51 N3 175(2) . . . . ?
C56 C57 C51 C52 -2(4) . . . . ?
C56 C55 C54 C52 -1(3) . . . . ?
C56 C55 C59 C60 -102(2) . . . . ?
C56 C55 C59 C66 23(3) . . . . ?
C77 C76 C020 C01W -65(2) . . . . ?
C77 C76 C020 C87 165.4(18) . . . . ?
C77 C76 C80 C81 -75(3) . . . . ?
C77 C76 C80 C95 161.3(18) . . . . ?
C020 C76 C77 C78 -170.4(15) . . . . ?
C020 C01W C105 C94 171(2) . . . . ?
C020 C01W C104 C97 -177(2) . . . . ?
C020 C87 C92 C91 179(3) . . . . ?
C020 C87 C88 C89 180(3) . . . . ?
C79 C78 C77 C76 -174.9(14) . . . . ?
C18 C17 C16 C15 -1(3) . . . . ?
C36 C35 C40 C39 4.0(18) . . . . ?
C87 C88 C89 C90 -1(4) . . . . ?
C60 C65 C64 C63 15(3) . . . . ?
C58 C57 C51 N3 0(4) . . . . ?
C58 C57 C51 C52 -176(3) . . . . ?
C58 C57 C56 C55 174(2) . . . . ?
C69 C70 C71 C66 -1(3) . . . . ?
C65 C60 C59 C55 38(3) . . . . ?
C65 C60 C59 C66 -87(2) . . . . ?
C65 C60 C59 C93 8(3) . . . . ?
C65 C60 C61 C62 -1(2) . . . . ?
C67 C66 C71 C70 -5(3) . . . . ?
C67 C66 C59 C60 41(2) . . . . ?
C67 C66 C59 C55 -86(2) . . . . ?
C67 C66 C59 C93 -58(2) . . . . ?
C92 C87 C88 C89 0(4) . . . . ?
C92 C91 C90 F9 177(2) . . . . ?
C92 C91 C90 C89 -8(5) . . . . ?
F7 C63 C64 C65 -177.4(16) . . . . ?
C88 C87 C92 C91 -1(4) . . . . ?
C88 C89 C90 F9 -179(2) . . . . ?
C88 C89 C90 C91 6(5) . . . . ?
C70 C69 C68 C67 2(2) . . . . ?
C68 C69 C70 C71 2(3) . . . . ?
C68 C67 C66 C71 9(3) . . . . ?
C68 C67 C66 C59 -175.7(17) . . . . ?
C90 C91 C92 C87 5(4) . . . . ?
C66 C67 C68 C69 -7(3) . . . . ?
C53 C52 C54 C55 -178(2) . . . . ?
C54 C55 C59 C60 82(2) . . . . ?
C54 C55 C59 C66 -152.2(18) . . . . ?
C71 C66 C59 C60 -143.5(19) . . . . ?
C71 C66 C59 C55 89(2) . . . . ?
C71 C66 C59 C93 118.0(19) . . . . ?
C59 C60 C65 C64 -179(2) . . . . ?
C59 C60 C61 C62 170.8(16) . . . . ?
C59 C55 C54 C52 174.1(18) . . . . ?
C59 C66 C71 C70 179.6(19) . . . . ?
C59 C93 C98 C102 144(2) . . . . ?
C61 C62 C63 F7 169.6(14) . . . . ?
C61 C62 C63 C64 4(2) . . . . ?
C61 C60 C65 C64 -9(3) . . . . ?
C61 C60 C59 C55 -131.8(16) . . . . ?
C61 C60 C59 C66 102.8(17) . . . . ?
C61 C60 C59 C93 -162.2(14) . . . . ?
C99 N3 C49 C50 166.6(15) . . . . ?
C99 N3 C49 C47 -15(2) . . . . ?
C99 C109 C103 C93 -4(4) . . . . ?
C109 C99 C102 C98 2(4) . . . . ?
C109 C99 C102 C111 175(3) . . . . ?
C109 C103 C93 C59 -108(3) . . . . ?
C109 C103 C93 C98 1(4) . . . . ?
C103 C93 C98 C102 4(3) . . . . ?
C93 C98 C102 C99 -5(4) . . . . ?
C93 C98 C102 C111 -178(2) . . . . ?
C102 C99 C109 C103 2(4) . . . . ?
C102 C99 C109 C110 -178(3) . . . . ?
C110 C109 C103 C93 177(3) . . . . ?
C105 C01W C020 C76 -52(3) . . . . ?
C105 C01W C020 C87 79(3) . . . . ?
C105 C01W C104 C97 18(4) . . . . ?
C105 C94 C96 C97 -12(5) . . . . ?
C105 C94 C96 F10 164(2) . . . . ?
C104 C01W C020 C76 142.1(19) . . . . ?
C104 C01W C020 C87 -87(3) . . . . ?
C104 C01W C105 C94 -25(3) . . . . ?
C104 C97 C96 C94 0(4) . . . . ?
C104 C97 C96 F10 -176(2) . . . . ?
C81 C82 C83 C84 -3(5) . . . . ?
C81 C80 C95 C100 150(3) . . . . ?
C81 C80 C95 C106 -32(4) . . . . ?
C82 C81 C86 C85 32(8) . . . . ?
C82 C81 C80 C76 146(3) . . . . ?
C82 C81 C80 C95 -93(3) . . . . ?
C82 C83 C84 C85 -12(5) . . . . ?
C82 C83 C84 F6 -176(3) . . . . ?
C83 C84 C85 C86 24(4) . . . . ?
C84 C85 C86 C81 -41(7) . . . . ?
F6 C84 C85 C86 -172(3) . . . . ?
C86 C81 C82 C83 -1(5) . . . . ?
C86 C81 C80 C76 -26(6) . . . . ?
C86 C81 C80 C95 95(5) . . . . ?
C80 C76 C77 C78 178.3(17) . . . . ?
C80 C81 C82 C83 -175(3) . . . . ?
C80 C81 C86 C85 -156(5) . . . . ?
C80 C95 C100 C101 172(3) . . . . ?
C80 C95 C106 C107 -173(3) . . . . ?
C95 C100 C101 C108 8(6) . . . . ?
C95 C106 C107 C108 -7(5) . . . . ?
C100 C95 C106 C107 5(5) . . . . ?
C100 C101 C108 C107 -10(6) . . . . ?
C100 C101 C108 F5 179(4) . . . . ?
C106 C95 C100 C101 -5(5) . . . . ?
C106 C107 C108 C101 10(5) . . . . ?
C106 C107 C108 F5 -178(3) . . . . ?

_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 1.752
_oxdiff_exptl_absorpt_empirical_full_min 0.655
#==END
