# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_0061abc14
_database_code_depnum_ccdc_archive 'CCDC 1470494'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;

#====================================================================
# [Ag2(CNCm12)2][BArF4]2
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0061abc14           
; 
PROBLEM: Main Residue  Disorder ............ Percentage =         14 Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2016-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C50 H70 Ag2 N10, 2(C32 H12 B F24)'
_chemical_formula_sum            'C114 H94 Ag2 B2 F48 N10'
_chemical_formula_weight         2753.35
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.2080(4)
_cell_length_b                   14.8298(4)
_cell_length_c                   14.8366(4)
_cell_angle_alpha                101.908(2)
_cell_angle_beta                 91.158(2)
_cell_angle_gamma                109.055(2)
_cell_volume                     2878.22(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    23943
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.6500
_cell_measurement_theta_min      3.2320
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_recrystallization_method 
'Crystals grown from diethylether-pentane at 293 K'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0224
_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       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            67823
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.101
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.983
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -57.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3155  -57.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3155  -38.0000  -90.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3155  -77.0000 -150.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega   80.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3155  178.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00   79.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3155   38.0000   60.0000 69

#__ type_ start__ end____ width___ exp.time_
  6 omega -108.00  -83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2530 -178.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -14.00   23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2530  -99.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
  8 omega -107.00  -82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2530 -178.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega  -12.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3155   57.0000 -120.0000 103

#__ type_ start__ end____ width___ exp.time_
 10 omega   -9.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3155   38.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 11 omega   -9.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3155   38.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2530  -99.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
 13 omega  -89.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2530  146.0000  173.7986 57

#__ type_ start__ end____ width___ exp.time_
 14 omega -107.00  -53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2530  178.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3155  178.0000  120.0000 72

#__ type_ start__ end____ width___ exp.time_
 16 omega  -68.00  -39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2530  112.0000   99.5789 29
;
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0411297000
_diffrn_orient_matrix_UB_12      0.0102777000
_diffrn_orient_matrix_UB_13      0.0204608000
_diffrn_orient_matrix_UB_21      0.0244764000
_diffrn_orient_matrix_UB_22      0.0083486000
_diffrn_orient_matrix_UB_23      0.0446108000
_diffrn_orient_matrix_UB_31      0.0228933000
_diffrn_orient_matrix_UB_32      0.0502216000
_diffrn_orient_matrix_UB_33      -0.0001663000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11325
_reflns_number_total             12668
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         12668
_refine_ls_number_restraints     690
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.123
_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)+(0.0853P)²+4.2320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1561
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C34B-C33 \\sim C34A-C33 \\sim C34B-C35B \\sim C35A-C34A \\sim C36B-C35B \\sim
C36A-C35A \\sim C36A-
 C37A \\sim C37B-C36B \\sim C37A-C38 \\sim C37B-C38
 with sigma of 0.01
 C32-C34A \\sim C32-C34B \\sim C33-C35A \\sim C33-C35B \\sim C34A-C36A \\sim
C34B-C36B \\sim C35A-C37A
 \\sim C35B-C37B \\sim C36A-C38 \\sim C36B-C38 \\sim C37A-C39 \\sim C37B-C39
 with sigma of 0.01
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C208-F4 \\sim C208-F5 \\sim C208-F6
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C34B \\sim C34A \\sim C35B \\sim C35A \\sim C36A \\sim C36B \\sim C37B \\sim
C37A \\sim C33 \\sim C38 \\sim F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim
F3A \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim F10A
\\sim F11 \\sim F11A \\sim F12 \\sim F12A \\sim F13 \\sim F14 \\sim F15 \\sim
F16 \\sim F17 \\sim F18 \\sim F19 \\sim F19A \\sim F20 \\sim F20A \\sim F21
\\sim F21A \\sim F22 \\sim F23 \\sim F24: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C34B) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35B) \\sim Ueq,
Uanis(C35A) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C36B) \\sim Ueq,
Uanis(C37B) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2) \\sim Ueq,
Uanis(F2A) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4)
\\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq,
Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A)
\\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq,
Uanis(F12A) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq,
Uanis(F19) \\sim Ueq, Uanis(F19A) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F20A)
\\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F22) \\sim Ueq,
Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C37B) = Uanis(C37A)
Uanis(C36B) = Uanis(C36A)
4. Others
 Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(C35B)=Sof(H35C)=
 Sof(H35D)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=
 Sof(H38C)=Sof(H38D)=1-FVAR(1)
 Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C35A)=Sof(H35A)=
 Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(H38A)=Sof(H38B)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(3)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(3)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(4)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C22(H22A,H22B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C33(H33C,H33D),
 C34A(H34A,H34B), C34B(H34C,H34D), C35A(H35A,H35B), C35B(H35C,H35D), C36A(H36A,
 H36B), C36B(H36C,H36D), C37A(H37A,H37B), C37B(H37C,H37D), C38(H38A,H38B),
 C38(H38C,H38D), C39(H39A,H39B)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C20(H20), C21(H21), C26(H26), C27(H27),
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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
Ag1 Ag 0.78039(2) 0.51394(2) 0.61587(2) 0.03464(9) Uani 1 1 d . . . . .
N10 N 0.7948(2) 0.3561(2) 0.4127(2) 0.0387(6) Uani 1 1 d . . . . .
N17 N 0.6179(2) 0.3944(3) 0.4554(2) 0.0455(7) Uani 1 1 d . . . . .
N19 N 0.6409(3) 0.5467(3) 0.4729(2) 0.0549(9) Uani 1 1 d . . . . .
N23 N 1.0057(2) 0.4279(2) 0.2861(2) 0.0356(6) Uani 1 1 d . . . . .
N25 N 1.1149(2) 0.4510(2) 0.1894(2) 0.0399(6) Uani 1 1 d . . . . .
C11 C 0.7118(3) 0.2802(2) 0.4124(2) 0.0400(7) Uani 1 1 d . . . . .
C12 C 0.7008(3) 0.1852(3) 0.3687(3) 0.0458(8) Uani 1 1 d . . . . .
H12 H 0.6415 0.1326 0.3711 0.055 Uiso 1 1 calc R . . . .
C13 C 0.7784(3) 0.1687(3) 0.3215(3) 0.0480(9) Uani 1 1 d . . . . .
H13 H 0.7725 0.1043 0.2896 0.058 Uiso 1 1 calc R . . . .
C14 C 0.8639(3) 0.2455(2) 0.3206(3) 0.0413(8) Uani 1 1 d . . . . .
H14 H 0.9181 0.2354 0.2885 0.050 Uiso 1 1 calc R . . . .
C15 C 0.8692(2) 0.3382(2) 0.3679(2) 0.0348(7) Uani 1 1 d . . . . .
C16 C 0.6300(3) 0.3036(3) 0.4656(3) 0.0525(10) Uani 1 1 d . . . . .
H16A H 0.5660 0.2493 0.4441 0.063 Uiso 1 1 calc R . . . .
H16B H 0.6453 0.3077 0.5320 0.063 Uiso 1 1 calc R . . . .
C18 C 0.6683(2) 0.4822(3) 0.5103(2) 0.0390(7) Uani 1 1 d . . . . .
C20 C 0.5759(4) 0.4994(5) 0.3957(3) 0.0746(15) Uani 1 1 d . . . . .
H20 H 0.5462 0.5292 0.3579 0.090 Uiso 1 1 calc R . . . .
C21 C 0.5615(3) 0.4047(4) 0.3831(3) 0.0654(13) Uani 1 1 d . . . . .
H21 H 0.5208 0.3539 0.3342 0.079 Uiso 1 1 calc R . . . .
C22 C 0.9600(3) 0.4270(3) 0.3734(3) 0.0433(8) Uani 1 1 d . . . . .
H22A H 0.9409 0.4863 0.3914 0.052 Uiso 1 1 calc R . . . .
H22B H 1.0099 0.4295 0.4223 0.052 Uiso 1 1 calc R . . . .
C24 C 1.1056(2) 0.4529(2) 0.2798(2) 0.0322(6) Uani 1 1 d . . . . .
C26 C 1.0230(3) 0.4254(3) 0.1408(3) 0.0511(9) Uani 1 1 d . . . . .
H26 H 1.0106 0.4193 0.0763 0.061 Uiso 1 1 calc R . . . .
C27 C 0.9545(3) 0.4107(3) 0.2014(3) 0.0486(9) Uani 1 1 d . . . . .
H27 H 0.8841 0.3921 0.1885 0.058 Uiso 1 1 calc R . . . .
C28 C 0.6788(4) 0.6533(4) 0.5089(4) 0.0696(13) Uani 1 1 d . . . . .
H28A H 0.7078 0.6679 0.5737 0.084 Uiso 1 1 calc R . . . .
H28B H 0.6222 0.6784 0.5090 0.084 Uiso 1 1 calc R . . . .
C29 C 0.7575(5) 0.7058(4) 0.4525(4) 0.0786(16) Uani 1 1 d . . . . .
H29A H 0.7300 0.6861 0.3868 0.094 Uiso 1 1 calc R . . . .
H29B H 0.7712 0.7771 0.4733 0.094 Uiso 1 1 calc R . . . .
C30 C 0.8536(4) 0.6866(3) 0.4587(3) 0.0641(12) Uani 1 1 d . . . . .
H30A H 0.8408 0.6159 0.4344 0.077 Uiso 1 1 calc R . . . .
H30B H 0.8796 0.7030 0.5246 0.077 Uiso 1 1 calc R . . . .
C31 C 0.9340(5) 0.7452(3) 0.4052(3) 0.0699(14) Uani 1 1 d . . . . .
H31A H 0.9106 0.7238 0.3384 0.084 Uiso 1 1 calc R . . . .
H31B H 0.9414 0.8153 0.4249 0.084 Uiso 1 1 calc R . . . .
C32 C 1.0351(4) 0.7347(4) 0.4182(4) 0.0711(14) Uani 1 1 d D . . . .
H32A H 1.0600 0.7601 0.4845 0.085 Uiso 1 1 calc R . . . .
H32B H 1.0264 0.6641 0.4027 0.085 Uiso 1 1 calc R . . . .
C33 C 1.1134(4) 0.7855(4) 0.3624(4) 0.0783(15) Uani 1 1 d D U . . .
H33A H 1.0932 0.7537 0.2961 0.094 Uiso 0.714(7) 1 calc R . P A 1
H33B H 1.1156 0.8542 0.3710 0.094 Uiso 0.714(7) 1 calc R . P A 1
H33C H 1.0987 0.8444 0.3543 0.094 Uiso 0.286(7) 1 calc R . P A 2
H33D H 1.1779 0.8093 0.4013 0.094 Uiso 0.286(7) 1 calc R . P A 2
C34A C 1.2149(4) 0.7858(5) 0.3853(4) 0.0691(17) Uani 0.714(7) 1 d D U P A 1
H34A H 1.2105 0.7181 0.3867 0.083 Uiso 0.714(7) 1 calc R . P A 1
H34B H 1.2389 0.8266 0.4485 0.083 Uiso 0.714(7) 1 calc R . P A 1
C34B C 1.1302(11) 0.7382(11) 0.2736(8) 0.088(3) Uani 0.286(7) 1 d D U P A 2
H34C H 1.0719 0.7280 0.2303 0.105 Uiso 0.286(7) 1 calc R . P A 2
H34D H 1.1305 0.6725 0.2778 0.105 Uiso 0.286(7) 1 calc R . P A 2
C35A C 1.2910(5) 0.8220(4) 0.3221(4) 0.0795(19) Uani 0.714(7) 1 d D U P A 1
H35A H 1.2890 0.8860 0.3140 0.095 Uiso 0.714(7) 1 calc R . P A 1
H35B H 1.3579 0.8337 0.3527 0.095 Uiso 0.714(7) 1 calc R . P A 1
C35B C 1.2214(11) 0.7853(11) 0.2310(10) 0.081(3) Uani 0.286(7) 1 d D U P A 2
H35C H 1.2042 0.7709 0.1634 0.097 Uiso 0.286(7) 1 calc R . P A 2
H35D H 1.2407 0.8570 0.2541 0.097 Uiso 0.286(7) 1 calc R . P A 2
C36A C 1.2807(8) 0.7581(4) 0.2303(5) 0.0876(18) Uani 0.714(7) 1 d D U P A 1
H36A H 1.3417 0.7828 0.1989 0.105 Uiso 0.714(7) 1 calc R . P A 1
H36B H 1.2231 0.7595 0.1927 0.105 Uiso 0.714(7) 1 calc R . P A 1
C36B C 1.3095(10) 0.7570(6) 0.2471(13) 0.0876(18) Uani 0.286(7) 1 d D U P A 2
H36C H 1.3587 0.7822 0.2042 0.105 Uiso 0.286(7) 1 calc R . P A 2
H36D H 1.3404 0.7909 0.3107 0.105 Uiso 0.286(7) 1 calc R . P A 2
C37A C 1.2653(8) 0.6542(4) 0.2364(5) 0.0819(17) Uani 0.714(7) 1 d D U P A 1
H37A H 1.3259 0.6523 0.2689 0.098 Uiso 0.714(7) 1 calc R . P A 1
H37B H 1.2087 0.6322 0.2736 0.098 Uiso 0.714(7) 1 calc R . P A 1
C37B C 1.2937(15) 0.6526(6) 0.2364(9) 0.0819(17) Uani 0.286(7) 1 d D U P A 2
H37C H 1.2525 0.6296 0.2856 0.098 Uiso 0.286(7) 1 calc R . P A 2
H37D H 1.3596 0.6454 0.2475 0.098 Uiso 0.286(7) 1 calc R . P A 2
C38 C 1.2449(4) 0.5861(3) 0.1457(3) 0.0724(13) Uani 1 1 d D U . . .
H38A H 1.3065 0.6008 0.1132 0.087 Uiso 0.714(7) 1 calc R . P A 1
H38B H 1.1928 0.5974 0.1087 0.087 Uiso 0.714(7) 1 calc R . P A 1
H38C H 1.2928 0.5969 0.0982 0.087 Uiso 0.286(7) 1 calc R . P A 2
H38D H 1.1866 0.6027 0.1267 0.087 Uiso 0.286(7) 1 calc R . P A 2
C39 C 1.2107(3) 0.4795(3) 0.1498(3) 0.0473(9) Uani 1 1 d D . . . .
H39A H 1.2040 0.4386 0.0866 0.057 Uiso 1 1 calc R . . . .
H39B H 1.2617 0.4677 0.1879 0.057 Uiso 1 1 calc R . . . .
F1 F -0.0086(4) -0.1284(5) 1.0428(9) 0.056(2) Uani 0.57(3) 1 d D U P B 1
F1A F 0.1288(6) -0.1781(5) 1.0178(13) 0.065(3) Uani 0.43(3) 1 d D U P B 2
F2 F 0.1212(5) -0.1669(6) 1.0564(11) 0.070(3) Uani 0.57(3) 1 d D U P B 1
F2A F 0.0286(11) -0.1529(7) 0.9274(6) 0.063(3) Uani 0.43(3) 1 d D U P B 2
F3 F 0.0619(11) -0.1678(6) 0.9243(4) 0.074(3) Uani 0.57(3) 1 d D U P B 1
F3A F 0.0106(10) -0.1312(6) 1.0703(10) 0.063(3) Uani 0.43(3) 1 d D U P B 2
F4 F 0.2261(2) 0.17738(18) 1.28125(15) 0.0605(6) Uani 1 1 d D U . C 1
F5 F 0.1448(2) 0.2483(2) 1.2196(2) 0.0769(8) Uani 1 1 d D U . D 1
F6 F 0.3029(3) 0.2962(2) 1.2211(2) 0.1097(15) Uani 1 1 d D U . E 1
F7 F 0.7005(2) 0.18688(18) 1.11722(17) 0.0612(7) Uani 1 1 d . U . . .
F8 F 0.74074(19) 0.2990(2) 1.0425(2) 0.0739(8) Uani 1 1 d . U . . .
F9 F 0.62563(19) 0.29219(17) 1.13365(17) 0.0580(6) Uani 1 1 d . U . . .
F10 F 0.6546(6) -0.0418(7) 0.8085(6) 0.099(3) Uani 0.660(10) 1 d . U P F 1
F10A F 0.5125(11) -0.0838(11) 0.7273(11) 0.088(4) Uani 0.340(10) 1 d . U P F 2
F11 F 0.5467(5) -0.0435(4) 0.7107(4) 0.0588(14) Uani 0.660(10) 1 d . U P F 1
F11A F 0.5725(11) -0.1109(7) 0.8511(7) 0.070(3) Uani 0.340(10) 1 d . U P F 2
F12 F 0.4990(6) -0.1320(3) 0.8032(5) 0.089(2) Uani 0.660(10) 1 d . U P F 1
F12A F 0.6562(11) -0.0183(10) 0.7817(11) 0.071(3) Uani 0.340(10) 1 d . U P F 2
F13 F 0.5097(2) 0.59344(16) 0.8469(2) 0.0697(8) Uani 1 1 d . U . . .
F14 F 0.55791(16) 0.47891(16) 0.77266(14) 0.0472(5) Uani 1 1 d . U . . .
F15 F 0.58974(16) 0.52634(16) 0.91912(15) 0.0499(5) Uani 1 1 d . U . . .
F16 F 0.1331(3) 0.4230(3) 0.7899(2) 0.0940(12) Uani 1 1 d . U . . .
F17 F 0.1590(2) 0.48789(19) 0.93283(18) 0.0615(6) Uani 1 1 d . U . . .
F18 F 0.0769(2) 0.3377(2) 0.8877(4) 0.1138(16) Uani 1 1 d . U . . .
F19 F 0.4002(4) 0.0159(3) 0.5224(3) 0.0737(13) Uani 0.926(10) 1 d D U P G 1
F19A F 0.315(2) 0.109(3) 0.4628(16) 0.059(7) Uani 0.074(10) 1 d D U P G 2
F20 F 0.4143(3) 0.1653(2) 0.5390(2) 0.0654(11) Uani 0.926(10) 1 d D U P G 1
F20A F 0.351(3) -0.0124(9) 0.487(2) 0.068(7) Uani 0.074(10) 1 d D U P G 2
F21 F 0.2960(2) 0.0563(4) 0.44771(18) 0.0659(11) Uani 0.926(10) 1 d D U P G 1
F21A F 0.4415(9) 0.132(3) 0.5543(11) 0.068(7) Uani 0.074(10) 1 d D U P G 2
F22 F -0.0257(2) -0.0500(3) 0.5678(2) 0.1082(14) Uani 1 1 d . U . . .
F23 F -0.01498(18) -0.1091(2) 0.6839(3) 0.0840(10) Uani 1 1 d . U . . .
F24 F -0.03503(17) 0.0263(2) 0.7009(2) 0.0757(8) Uani 1 1 d . U . . .
C201 C 0.2592(2) 0.11539(19) 0.9605(2) 0.0248(5) Uani 1 1 d . . . . .
C202 C 0.1996(2) 0.01737(19) 0.9524(2) 0.0258(6) Uani 1 1 d . . . . .
H202 H 0.1961 -0.0291 0.8966 0.031 Uiso 1 1 calc R . . . .
C203 C 0.1455(2) -0.0135(2) 1.0240(2) 0.0298(6) Uani 1 1 d D . . . .
C204 C 0.1518(2) 0.0505(2) 1.1078(2) 0.0329(6) Uani 1 1 d . . . . .
H204 H 0.1151 0.0291 1.1567 0.039 Uiso 1 1 calc R . . . .
C205 C 0.2133(2) 0.1469(2) 1.1182(2) 0.0324(6) Uani 1 1 d D . . . .
C206 C 0.2641(2) 0.1788(2) 1.0460(2) 0.0280(6) Uani 1 1 d . . . . .
H206 H 0.3036 0.2459 1.0546 0.034 Uiso 1 1 calc R . . . .
C207 C 0.0797(2) -0.1183(2) 1.0110(2) 0.0387(7) Uani 1 1 d D . . . .
C208 C 0.2226(3) 0.2171(2) 1.2091(3) 0.0479(9) Uani 1 1 d D . . . .
C209 C 0.4324(2) 0.13564(19) 0.8967(2) 0.0249(5) Uani 1 1 d . . . . .
C210 C 0.4543(2) 0.0566(2) 0.8445(2) 0.0277(6) Uani 1 1 d . . . . .
H210 H 0.4085 0.0146 0.7937 0.033 Uiso 1 1 calc R . . . .
C211 C 0.5408(2) 0.0370(2) 0.8641(2) 0.0311(6) Uani 1 1 d . . . . .
C212 C 0.6084(2) 0.0942(2) 0.9386(2) 0.0329(6) Uani 1 1 d . . . . .
H212 H 0.6670 0.0803 0.9526 0.040 Uiso 1 1 calc R . . . .
C213 C 0.5877(2) 0.1729(2) 0.9925(2) 0.0303(6) Uani 1 1 d . . . . .
C214 C 0.5022(2) 0.1931(2) 0.9716(2) 0.0276(6) Uani 1 1 d . . . . .
H214 H 0.4907 0.2478 1.0095 0.033 Uiso 1 1 calc R . . . .
C215 C 0.5625(3) -0.0457(3) 0.8013(3) 0.0441(8) Uani 1 1 d . . . . .
C216 C 0.6623(3) 0.2370(3) 1.0711(3) 0.0413(8) Uani 1 1 d . . . . .
C217 C 0.3371(2) 0.26859(19) 0.8825(2) 0.0255(5) Uani 1 1 d . . . . .
C218 C 0.4236(2) 0.3410(2) 0.8712(2) 0.0269(6) Uani 1 1 d . . . . .
H218 H 0.4848 0.3280 0.8689 0.032 Uiso 1 1 calc R . . . .
C219 C 0.4228(2) 0.4334(2) 0.8631(2) 0.0309(6) Uani 1 1 d . . . . .
C220 C 0.3370(3) 0.4551(2) 0.8644(2) 0.0358(7) Uani 1 1 d . . . . .
H220 H 0.3370 0.5175 0.8578 0.043 Uiso 1 1 calc R . . . .
C221 C 0.2497(2) 0.3840(2) 0.8755(2) 0.0351(7) Uani 1 1 d . . . . .
C222 C 0.2501(2) 0.2931(2) 0.8850(2) 0.0310(6) Uani 1 1 d . . . . .
H222 H 0.1891 0.2458 0.8936 0.037 Uiso 1 1 calc R . . . .
C223 C 0.5191(3) 0.5080(2) 0.8512(2) 0.0383(7) Uani 1 1 d . . . . .
C224 C 0.1530(3) 0.4047(3) 0.8720(3) 0.0484(9) Uani 1 1 d . . . . .
C225 C 0.2727(2) 0.10060(18) 0.7742(2) 0.0238(5) Uani 1 1 d . . . . .
C226 C 0.3274(2) 0.1057(2) 0.6972(2) 0.0271(6) Uani 1 1 d . . . . .
H226 H 0.3980 0.1362 0.7068 0.032 Uiso 1 1 calc R . . . .
C227 C 0.2829(2) 0.0683(2) 0.6076(2) 0.0304(6) Uani 1 1 d D . . . .
C228 C 0.1802(2) 0.0239(2) 0.5903(2) 0.0331(6) Uani 1 1 d . . . . .
H228 H 0.1491 -0.0034 0.5290 0.040 Uiso 1 1 calc R . . . .
C229 C 0.1243(2) 0.0206(2) 0.6659(2) 0.0320(6) Uani 1 1 d . . . . .
C230 C 0.1690(2) 0.0581(2) 0.7545(2) 0.0273(6) Uani 1 1 d . . . . .
H230 H 0.1281 0.0550 0.8044 0.033 Uiso 1 1 calc R . . . .
C231 C 0.3474(3) 0.0752(2) 0.5288(2) 0.0430(8) Uani 1 1 d D . . . .
C232 C 0.0124(3) -0.0284(3) 0.6527(3) 0.0428(8) Uani 1 1 d . . . . .
B200 B 0.3265(2) 0.1542(2) 0.8791(2) 0.0240(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C18 2.077(3) . ?
Ag1 C24 2.080(3) 2_766 ?
N10 C11 1.338(4) . ?
N10 C15 1.330(4) . ?
N17 C16 1.449(6) . ?
N17 C18 1.343(5) . ?
N17 C21 1.389(5) . ?
N19 C18 1.352(5) . ?
N19 C20 1.363(6) . ?
N19 C28 1.469(6) . ?
N23 C22 1.462(5) . ?
N23 C24 1.355(4) . ?
N23 C27 1.372(5) . ?
N25 C24 1.347(4) . ?
N25 C26 1.376(5) . ?
N25 C39 1.461(5) . ?
C11 C12 1.381(5) . ?
C11 C16 1.510(5) . ?
C12 C13 1.379(6) . ?
C13 C14 1.369(5) . ?
C14 C15 1.386(5) . ?
C15 C22 1.499(5) . ?
C20 C21 1.324(8) . ?
C24 Ag1 2.080(3) 2_766 ?
C26 C27 1.334(6) . ?
C28 C29 1.515(8) . ?
C29 C30 1.488(8) . ?
C30 C31 1.537(7) . ?
C31 C32 1.507(8) . ?
C32 C33 1.497(6) . ?
C33 C34A 1.473(6) . ?
C33 C34B 1.423(7) . ?
C34A C35A 1.486(6) . ?
C34B C35B 1.480(7) . ?
C35A C36A 1.465(6) . ?
C35B C36B 1.473(7) . ?
C36A C37A 1.506(6) . ?
C36B C37B 1.464(7) . ?
C37A C38 1.464(6) . ?
C37B C38 1.494(8) . ?
C38 C39 1.510(5) . ?
F1 C207 1.323(5) . ?
F1A C207 1.313(5) . ?
F2 C207 1.336(5) . ?
F2A C207 1.337(5) . ?
F3 C207 1.317(5) . ?
F3A C207 1.325(5) . ?
F4 C208 1.331(4) . ?
F5 C208 1.332(4) . ?
F6 C208 1.319(4) . ?
F7 C216 1.332(4) . ?
F8 C216 1.334(5) . ?
F9 C216 1.336(4) . ?
F10 C215 1.292(8) . ?
F10A C215 1.217(12) . ?
F11 C215 1.368(7) . ?
F11A C215 1.371(8) . ?
F12 C215 1.309(6) . ?
F12A C215 1.316(14) . ?
F13 C223 1.332(4) . ?
F14 C223 1.349(4) . ?
F15 C223 1.328(4) . ?
F16 C224 1.346(5) . ?
F17 C224 1.346(4) . ?
F18 C224 1.270(5) . ?
F19 C231 1.321(4) . ?
F19A C231 1.325(7) . ?
F20 C231 1.339(4) . ?
F20A C231 1.338(7) . ?
F21 C231 1.323(4) . ?
F21A C231 1.323(7) . ?
F22 C232 1.295(5) . ?
F23 C232 1.315(5) . ?
F24 C232 1.326(5) . ?
C201 C202 1.402(4) . ?
C201 C206 1.399(4) . ?
C201 B200 1.637(4) . ?
C202 C203 1.390(4) . ?
C203 C204 1.381(4) . ?
C203 C207 1.499(4) . ?
C204 C205 1.384(4) . ?
C205 C206 1.382(4) . ?
C205 C208 1.498(5) . ?
C209 C210 1.395(4) . ?
C209 C214 1.400(4) . ?
C209 B200 1.640(4) . ?
C210 C211 1.390(4) . ?
C211 C212 1.379(5) . ?
C211 C215 1.501(4) . ?
C212 C213 1.393(4) . ?
C213 C214 1.385(4) . ?
C213 C216 1.490(5) . ?
C217 C218 1.383(4) . ?
C217 C222 1.397(4) . ?
C217 B200 1.643(4) . ?
C218 C219 1.403(4) . ?
C219 C220 1.359(5) . ?
C219 C223 1.493(4) . ?
C220 C221 1.380(5) . ?
C221 C222 1.386(4) . ?
C221 C224 1.505(5) . ?
C225 C226 1.395(4) . ?
C225 C230 1.397(4) . ?
C225 B200 1.638(4) . ?
C226 C227 1.381(4) . ?
C227 C228 1.385(4) . ?
C227 C231 1.500(4) . ?
C228 C229 1.387(5) . ?
C229 C230 1.369(4) . ?
C229 C232 1.505(4) . ?

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
C18 Ag1 C24 178.99(13) . 2_766 ?
C15 N10 C11 117.8(3) . . ?
C18 N17 C16 123.9(3) . . ?
C18 N17 C21 110.5(4) . . ?
C21 N17 C16 125.3(4) . . ?
C18 N19 C20 110.7(4) . . ?
C18 N19 C28 124.5(4) . . ?
C20 N19 C28 124.8(4) . . ?
C24 N23 C22 123.7(3) . . ?
C24 N23 C27 111.4(3) . . ?
C27 N23 C22 124.7(3) . . ?
C24 N25 C26 111.1(3) . . ?
C24 N25 C39 124.1(3) . . ?
C26 N25 C39 124.7(3) . . ?
N10 C11 C12 123.0(4) . . ?
N10 C11 C16 116.0(3) . . ?
C12 C11 C16 121.0(3) . . ?
C13 C12 C11 118.1(3) . . ?
C14 C13 C12 119.8(3) . . ?
C13 C14 C15 118.2(3) . . ?
N10 C15 C14 123.1(3) . . ?
N10 C15 C22 114.2(3) . . ?
C14 C15 C22 122.7(3) . . ?
N17 C16 C11 113.4(3) . . ?
N17 C18 Ag1 127.4(3) . . ?
N17 C18 N19 104.6(3) . . ?
N19 C18 Ag1 127.3(3) . . ?
C21 C20 N19 107.7(4) . . ?
C20 C21 N17 106.4(4) . . ?
N23 C22 C15 112.8(3) . . ?
N23 C24 Ag1 128.7(2) . 2_766 ?
N25 C24 Ag1 127.3(2) . 2_766 ?
N25 C24 N23 103.9(3) . . ?
C27 C26 N25 107.1(4) . . ?
C26 C27 N23 106.5(3) . . ?
N19 C28 C29 112.6(4) . . ?
C30 C29 C28 114.7(4) . . ?
C29 C30 C31 113.6(4) . . ?
C32 C31 C30 114.5(4) . . ?
C33 C32 C31 115.9(4) . . ?
C34A C33 C32 115.0(4) . . ?
C34B C33 C32 122.4(6) . . ?
C33 C34A C35A 116.3(5) . . ?
C33 C34B C35B 119.3(8) . . ?
C36A C35A C34A 116.3(5) . . ?
C36B C35B C34B 117.0(7) . . ?
C35A C36A C37A 111.5(5) . . ?
C37B C36B C35B 117.6(7) . . ?
C38 C37A C36A 113.1(6) . . ?
C36B C37B C38 117.3(8) . . ?
C37A C38 C39 114.2(4) . . ?
C37B C38 C39 112.5(6) . . ?
N25 C39 C38 111.2(3) . . ?
C202 C201 B200 123.2(2) . . ?
C206 C201 C202 116.0(3) . . ?
C206 C201 B200 120.7(2) . . ?
C203 C202 C201 121.6(3) . . ?
C202 C203 C207 119.8(3) . . ?
C204 C203 C202 121.2(3) . . ?
C204 C203 C207 119.0(3) . . ?
C203 C204 C205 118.0(3) . . ?
C204 C205 C208 118.8(3) . . ?
C206 C205 C204 121.0(3) . . ?
C206 C205 C208 120.2(3) . . ?
C205 C206 C201 122.2(3) . . ?
F1 C207 F2 105.7(4) . . ?
F1 C207 C203 113.2(4) . . ?
F1A C207 F2A 105.5(5) . . ?
F1A C207 F3A 107.2(5) . . ?
F1A C207 C203 113.8(4) . . ?
F2 C207 C203 111.2(4) . . ?
F2A C207 C203 111.8(4) . . ?
F3 C207 F1 106.4(4) . . ?
F3 C207 F2 105.7(4) . . ?
F3 C207 C203 114.1(4) . . ?
F3A C207 F2A 104.9(5) . . ?
F3A C207 C203 113.0(4) . . ?
F4 C208 F5 104.3(3) . . ?
F4 C208 C205 112.8(3) . . ?
F5 C208 C205 112.7(3) . . ?
F6 C208 F4 106.7(3) . . ?
F6 C208 F5 106.3(3) . . ?
F6 C208 C205 113.2(3) . . ?
C210 C209 C214 115.6(3) . . ?
C210 C209 B200 122.7(3) . . ?
C214 C209 B200 121.4(2) . . ?
C211 C210 C209 122.5(3) . . ?
C210 C211 C215 119.4(3) . . ?
C212 C211 C210 121.0(3) . . ?
C212 C211 C215 119.5(3) . . ?
C211 C212 C213 117.7(3) . . ?
C212 C213 C216 117.9(3) . . ?
C214 C213 C212 121.0(3) . . ?
C214 C213 C216 121.1(3) . . ?
C213 C214 C209 122.2(3) . . ?
F10 C215 F11 102.8(6) . . ?
F10 C215 F12 113.0(6) . . ?
F10 C215 C211 114.8(5) . . ?
F10A C215 F11A 114.2(9) . . ?
F10A C215 F12A 105.7(11) . . ?
F10A C215 C211 118.7(6) . . ?
F11 C215 C211 110.6(3) . . ?
F11A C215 C211 109.7(5) . . ?
F12 C215 F11 101.0(5) . . ?
F12 C215 C211 113.2(4) . . ?
F12A C215 F11A 95.0(7) . . ?
F12A C215 C211 110.9(7) . . ?
F7 C216 F8 105.2(3) . . ?
F7 C216 F9 106.5(3) . . ?
F7 C216 C213 112.9(3) . . ?
F8 C216 F9 106.0(3) . . ?
F8 C216 C213 111.9(3) . . ?
F9 C216 C213 113.7(3) . . ?
C218 C217 C222 116.1(3) . . ?
C218 C217 B200 125.2(3) . . ?
C222 C217 B200 118.1(2) . . ?
C217 C218 C219 121.3(3) . . ?
C218 C219 C223 118.3(3) . . ?
C220 C219 C218 121.6(3) . . ?
C220 C219 C223 120.1(3) . . ?
C219 C220 C221 118.1(3) . . ?
C220 C221 C222 120.7(3) . . ?
C220 C221 C224 118.9(3) . . ?
C222 C221 C224 120.3(3) . . ?
C221 C222 C217 122.2(3) . . ?
F13 C223 F14 106.0(3) . . ?
F13 C223 C219 112.9(3) . . ?
F14 C223 C219 112.2(3) . . ?
F15 C223 F13 106.8(3) . . ?
F15 C223 F14 105.5(3) . . ?
F15 C223 C219 112.8(3) . . ?
F16 C224 C221 111.2(4) . . ?
F17 C224 F16 103.2(3) . . ?
F17 C224 C221 111.5(3) . . ?
F18 C224 F16 108.1(4) . . ?
F18 C224 F17 107.0(4) . . ?
F18 C224 C221 115.1(3) . . ?
C226 C225 C230 115.4(3) . . ?
C226 C225 B200 121.3(2) . . ?
C230 C225 B200 122.9(3) . . ?
C227 C226 C225 122.6(3) . . ?
C226 C227 C228 120.7(3) . . ?
C226 C227 C231 119.2(3) . . ?
C228 C227 C231 120.1(3) . . ?
C227 C228 C229 117.6(3) . . ?
C228 C229 C232 120.6(3) . . ?
C230 C229 C228 121.3(3) . . ?
C230 C229 C232 118.0(3) . . ?
C229 C230 C225 122.4(3) . . ?
F19 C231 F20 105.7(3) . . ?
F19 C231 F21 107.9(3) . . ?
F19 C231 C227 112.4(3) . . ?
F19A C231 F20A 105.4(6) . . ?
F19A C231 C227 113.3(6) . . ?
F20 C231 C227 111.5(3) . . ?
F20A C231 C227 111.8(6) . . ?
F21 C231 F20 105.7(3) . . ?
F21 C231 C227 113.2(3) . . ?
F21A C231 F19A 106.6(6) . . ?
F21A C231 F20A 105.6(6) . . ?
F21A C231 C227 113.5(6) . . ?
F22 C232 F23 108.0(4) . . ?
F22 C232 F24 106.1(4) . . ?
F22 C232 C229 114.2(3) . . ?
F23 C232 F24 104.1(3) . . ?
F23 C232 C229 111.3(3) . . ?
F24 C232 C229 112.5(3) . . ?
C201 B200 C209 105.1(2) . . ?
C201 B200 C217 110.0(2) . . ?
C201 B200 C225 113.8(2) . . ?
C209 B200 C217 115.0(2) . . ?
C225 B200 C209 112.1(2) . . ?
C225 B200 C217 101.2(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_0156abc15
_database_code_depnum_ccdc_archive 'CCDC 1470495'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
#====================================================================


_audit_creation_date             2015-12-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C50 H70 Br4 Cu4 N10'
_chemical_formula_sum            'C50 H70 Br4 Cu4 N10'
_chemical_formula_weight         1384.96
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.2779(2)
_cell_length_b                   10.9565(3)
_cell_length_c                   15.7732(5)
_cell_angle_alpha                100.004(2)
_cell_angle_beta                 96.750(2)
_cell_angle_gamma                106.179(2)
_cell_volume                     1332.03(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.6760
_cell_measurement_theta_min      2.9530
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    4.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-pentane at 293 K'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.100
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.957
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   99.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653   38.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00  113.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653  178.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00  102.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653   77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00  113.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653  178.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  5 omega -114.00  -57.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590 -178.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
  6 omega -101.00    9.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590  -77.0000  -90.0000 110

#__ type_ start__ end____ width___ exp.time_
  7 omega -107.00  -81.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590 -178.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega -106.00    5.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590  -19.0000  -90.0000 111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0588700000
_diffrn_orient_matrix_UB_12      -0.0636901000
_diffrn_orient_matrix_UB_13      -0.0117386000
_diffrn_orient_matrix_UB_21      -0.0413451000
_diffrn_orient_matrix_UB_22      0.0153421000
_diffrn_orient_matrix_UB_23      0.0354872000
_diffrn_orient_matrix_UB_31      -0.0551169000
_diffrn_orient_matrix_UB_32      0.0218034000
_diffrn_orient_matrix_UB_33      -0.0274628000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4916
_reflns_number_total             5863
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.036
_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)+(0.0294P)²+0.6463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0685
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C22(H22A,H22B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C20(H20), C21(H21), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.30208(3) 0.35777(2) 0.50683(2) 0.02125(7) Uani 1 1 d . . . . .
Br4 Br 0.44892(3) 0.69593(3) 0.69486(2) 0.02288(8) Uani 1 1 d . . . . .
Cu1 Cu 0.55508(4) 0.33109(3) 0.67802(2) 0.01901(8) Uani 1 1 d . . . . .
Cu2 Cu 0.53358(4) 0.52262(3) 0.61406(2) 0.02471(9) Uani 1 1 d . . . . .
N10 N 0.6834(3) 0.1908(2) 0.61743(15) 0.0178(5) Uani 1 1 d . . . . .
N17 N 0.4225(3) 0.0817(2) 0.72364(15) 0.0190(5) Uani 1 1 d . . . . .
N19 N 0.2234(3) 0.1705(2) 0.71865(15) 0.0197(5) Uani 1 1 d . . . . .
N23 N 0.8510(3) 0.4484(2) 0.61133(14) 0.0174(5) Uani 1 1 d . . . . .
N25 N 0.8583(3) 0.5715(2) 0.73436(14) 0.0170(5) Uani 1 1 d . . . . .
C11 C 0.6534(3) 0.0727(2) 0.63705(18) 0.0189(6) Uani 1 1 d . . . . .
C12 C 0.6896(4) -0.0294(3) 0.58496(19) 0.0243(6) Uani 1 1 d . . . . .
H12 H 0.6642 -0.1130 0.5986 0.029 Uiso 1 1 calc R . . . .
C13 C 0.7635(4) -0.0056(3) 0.51261(19) 0.0276(7) Uani 1 1 d . . . . .
H13 H 0.7891 -0.0734 0.4757 0.033 Uiso 1 1 calc R . . . .
C14 C 0.7996(4) 0.1164(3) 0.49462(18) 0.0240(6) Uani 1 1 d . . . . .
H14 H 0.8535 0.1347 0.4464 0.029 Uiso 1 1 calc R . . . .
C15 C 0.7557(3) 0.2130(3) 0.54831(17) 0.0191(6) Uani 1 1 d . . . . .
C16 C 0.5896(3) 0.0590(3) 0.72172(18) 0.0211(6) Uani 1 1 d . . . . .
H16A H 0.5800 -0.0297 0.7309 0.025 Uiso 1 1 calc R . . . .
H16B H 0.6744 0.1218 0.7706 0.025 Uiso 1 1 calc R . . . .
C18 C 0.3922(3) 0.1953(2) 0.71389(17) 0.0179(5) Uani 1 1 d . . . . .
C20 C 0.1532(4) 0.0458(3) 0.73102(19) 0.0250(6) Uani 1 1 d . . . . .
H20 H 0.0380 0.0070 0.7364 0.030 Uiso 1 1 calc R . . . .
C21 C 0.2783(4) -0.0099(3) 0.73403(19) 0.0242(6) Uani 1 1 d . . . . .
H21 H 0.2692 -0.0954 0.7418 0.029 Uiso 1 1 calc R . . . .
C22 C 0.7898(4) 0.3480(3) 0.53090(17) 0.0218(6) Uani 1 1 d . . . . .
H22A H 0.8762 0.3616 0.4922 0.026 Uiso 1 1 calc R . . . .
H22B H 0.6833 0.3562 0.5000 0.026 Uiso 1 1 calc R . . . .
C24 C 0.7467(3) 0.4798(2) 0.66716(18) 0.0176(5) Uani 1 1 d . . . . .
C26 C 1.0239(3) 0.5962(3) 0.71955(19) 0.0214(6) Uani 1 1 d . . . . .
H26 H 1.1229 0.6567 0.7567 0.026 Uiso 1 1 calc R . . . .
C27 C 1.0191(3) 0.5180(3) 0.64214(18) 0.0209(6) Uani 1 1 d . . . . .
H27 H 1.1137 0.5126 0.6146 0.025 Uiso 1 1 calc R . . . .
C28 C 0.1263(4) 0.2614(3) 0.70923(19) 0.0233(6) Uani 1 1 d . . . . .
H28A H 0.0210 0.2166 0.6655 0.028 Uiso 1 1 calc R . . . .
H28B H 0.1952 0.3346 0.6870 0.028 Uiso 1 1 calc R . . . .
C29 C 0.0780(4) 0.3152(3) 0.79486(19) 0.0252(6) Uani 1 1 d . . . . .
H29A H 0.0370 0.2430 0.8248 0.030 Uiso 1 1 calc R . . . .
H29B H -0.0174 0.3509 0.7819 0.030 Uiso 1 1 calc R . . . .
C30 C 0.2255(4) 0.4213(3) 0.85630(19) 0.0254(6) Uani 1 1 d . . . . .
H30A H 0.3247 0.3883 0.8654 0.031 Uiso 1 1 calc R . . . .
H30B H 0.2598 0.4971 0.8288 0.031 Uiso 1 1 calc R . . . .
C31 C 0.1784(5) 0.4650(3) 0.9446(2) 0.0350(7) Uani 1 1 d . . . . .
H31A H 0.1639 0.3929 0.9760 0.042 Uiso 1 1 calc R . . . .
H31B H 0.0669 0.4817 0.9345 0.042 Uiso 1 1 calc R . . . .
C32 C 0.3089(4) 0.5870(3) 1.0032(2) 0.0350(7) Uani 1 1 d . . . . .
H32A H 0.2898 0.5918 1.0643 0.042 Uiso 1 1 calc R . . . .
H32B H 0.4253 0.5803 1.0013 0.042 Uiso 1 1 calc R . . . .
C33 C 0.2975(4) 0.7108(3) 0.9757(2) 0.0339(7) Uani 1 1 d . . . . .
H33A H 0.1834 0.7199 0.9814 0.041 Uiso 1 1 calc R . . . .
H33B H 0.3082 0.7028 0.9133 0.041 Uiso 1 1 calc R . . . .
C34 C 0.4348(4) 0.8348(3) 1.0294(2) 0.0377(8) Uani 1 1 d . . . . .
H34A H 0.4116 0.9108 1.0107 0.045 Uiso 1 1 calc R . . . .
H34B H 0.4226 0.8424 1.0916 0.045 Uiso 1 1 calc R . . . .
C35 C 0.6185(4) 0.8426(3) 1.0230(2) 0.0341(7) Uani 1 1 d . . . . .
H35A H 0.6520 0.7811 1.0553 0.041 Uiso 1 1 calc R . . . .
H35B H 0.6929 0.9314 1.0519 0.041 Uiso 1 1 calc R . . . .
C36 C 0.6499(4) 0.8114(3) 0.9289(2) 0.0323(7) Uani 1 1 d . . . . .
H36A H 0.5890 0.7184 0.9029 0.039 Uiso 1 1 calc R . . . .
H36B H 0.6010 0.8638 0.8943 0.039 Uiso 1 1 calc R . . . .
C37 C 0.8378(4) 0.8383(3) 0.9225(2) 0.0314(7) Uani 1 1 d . . . . .
H37A H 0.8927 0.8041 0.9683 0.038 Uiso 1 1 calc R . . . .
H37B H 0.8924 0.9337 0.9351 0.038 Uiso 1 1 calc R . . . .
C38 C 0.8729(4) 0.7791(3) 0.8337(2) 0.0260(6) Uani 1 1 d . . . . .
H38A H 0.8151 0.8103 0.7871 0.031 Uiso 1 1 calc R . . . .
H38B H 0.9972 0.8088 0.8334 0.031 Uiso 1 1 calc R . . . .
C39 C 0.8100(4) 0.6308(3) 0.81412(18) 0.0209(6) Uani 1 1 d . . . . .
H39A H 0.8577 0.6004 0.8641 0.025 Uiso 1 1 calc R . . . .
H39B H 0.6840 0.6013 0.8081 0.025 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br3 Cu2 2.4583(4) . ?
Br3 Cu2 2.7728(5) 2_666 ?
Br4 Cu2 2.4149(4) . ?
Cu1 Cu2 2.5209(5) . ?
Cu1 N10 2.246(2) . ?
Cu1 C18 1.925(3) . ?
Cu1 C24 1.980(3) . ?
Cu2 Br3 2.7727(5) 2_666 ?
Cu2 C24 2.070(3) . ?
N10 C11 1.345(3) . ?
N10 C15 1.331(4) . ?
N17 C16 1.475(3) . ?
N17 C18 1.366(3) . ?
N17 C21 1.376(4) . ?
N19 C18 1.360(3) . ?
N19 C20 1.386(4) . ?
N19 C28 1.459(3) . ?
N23 C22 1.459(3) . ?
N23 C24 1.370(3) . ?
N23 C27 1.369(3) . ?
N25 C24 1.367(3) . ?
N25 C26 1.378(3) . ?
N25 C39 1.464(3) . ?
C11 C12 1.393(4) . ?
C11 C16 1.509(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(4) . ?
C15 C22 1.506(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.341(4) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C27 1.354(4) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.521(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.523(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.530(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.518(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.539(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.515(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.532(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.520(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.535(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.524(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

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
Cu2 Br3 Cu2 83.794(15) . 2_666 ?
N10 Cu1 Cu2 121.56(6) . . ?
C18 Cu1 Cu2 133.70(8) . . ?
C18 Cu1 N10 91.88(10) . . ?
C18 Cu1 C24 167.92(11) . . ?
C24 Cu1 Cu2 53.14(7) . . ?
C24 Cu1 N10 90.43(9) . . ?
Br3 Cu2 Br3 96.206(15) . 2_666 ?
Br3 Cu2 Cu1 83.750(15) . . ?
Br4 Cu2 Br3 101.902(15) . 2_666 ?
Br4 Cu2 Br3 114.647(16) . . ?
Br4 Cu2 Cu1 121.044(19) . . ?
Cu1 Cu2 Br3 132.781(16) . 2_666 ?
C24 Cu2 Br3 121.35(7) . . ?
C24 Cu2 Br3 93.63(8) . 2_666 ?
C24 Cu2 Br4 119.39(7) . . ?
C24 Cu2 Cu1 49.92(7) . . ?
C11 N10 Cu1 119.92(18) . . ?
C15 N10 Cu1 118.81(17) . . ?
C15 N10 C11 119.5(2) . . ?
C18 N17 C16 124.0(2) . . ?
C18 N17 C21 112.2(2) . . ?
C21 N17 C16 123.9(2) . . ?
C18 N19 C20 111.3(2) . . ?
C18 N19 C28 124.7(2) . . ?
C20 N19 C28 123.9(2) . . ?
C24 N23 C22 123.6(2) . . ?
C27 N23 C22 124.4(2) . . ?
C27 N23 C24 111.9(2) . . ?
C24 N25 C26 111.2(2) . . ?
C24 N25 C39 124.6(2) . . ?
C26 N25 C39 124.1(2) . . ?
N10 C11 C12 121.9(3) . . ?
N10 C11 C16 116.5(2) . . ?
C12 C11 C16 121.5(2) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
N10 C15 C14 121.7(3) . . ?
N10 C15 C22 117.0(2) . . ?
C14 C15 C22 121.3(3) . . ?
N17 C16 C11 113.1(2) . . ?
N17 C16 H16A 109.0 . . ?
N17 C16 H16B 109.0 . . ?
C11 C16 H16A 109.0 . . ?
C11 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N17 C18 Cu1 122.31(19) . . ?
N19 C18 Cu1 133.4(2) . . ?
N19 C18 N17 103.1(2) . . ?
N19 C20 H20 126.4 . . ?
C21 C20 N19 107.1(3) . . ?
C21 C20 H20 126.4 . . ?
N17 C21 H21 126.9 . . ?
C20 C21 N17 106.3(2) . . ?
C20 C21 H21 126.9 . . ?
N23 C22 C15 112.1(2) . . ?
N23 C22 H22A 109.2 . . ?
N23 C22 H22B 109.2 . . ?
C15 C22 H22A 109.2 . . ?
C15 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
Cu1 C24 Cu2 76.95(9) . . ?
N23 C24 Cu1 114.87(17) . . ?
N23 C24 Cu2 117.38(18) . . ?
N25 C24 Cu1 126.5(2) . . ?
N25 C24 Cu2 117.35(17) . . ?
N25 C24 N23 103.3(2) . . ?
N25 C26 H26 126.5 . . ?
C27 C26 N25 107.0(2) . . ?
C27 C26 H26 126.5 . . ?
N23 C27 H27 126.7 . . ?
C26 C27 N23 106.5(2) . . ?
C26 C27 H27 126.7 . . ?
N19 C28 H28A 109.1 . . ?
N19 C28 H28B 109.1 . . ?
N19 C28 C29 112.6(2) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C28 C29 C30 113.2(2) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 C29 112.2(3) . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C30 C31 C32 114.7(3) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 112.4(3) . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C32 C33 C34 113.8(3) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C33 C34 H34A 108.2 . . ?
C33 C34 H34B 108.2 . . ?
H34A C34 H34B 107.4 . . ?
C35 C34 C33 116.2(2) . . ?
C35 C34 H34A 108.2 . . ?
C35 C34 H34B 108.2 . . ?
C34 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
C34 C35 C36 113.8(3) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C35 113.4(3) . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
C36 C37 C38 114.8(2) . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 C37 111.8(2) . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
N25 C39 C38 112.9(2) . . ?
N25 C39 H39A 109.0 . . ?
N25 C39 H39B 109.0 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_0160abc15
_database_code_depnum_ccdc_archive 'CCDC 1470496'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;

#====================================================================
# [Cu(CNCm12)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0160abc15           
; 
PROBLEM: Main Residue  Disorder ............ Percentage =         18 Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT605_0160abc15           
; 
PROBLEM: Largest Solvent Accessible VOID in Structure ...        185 A**3  
RESPONSE: 
Problematic solvent disorder in the solution was treated using the SQUEEZE 
algorithm.  See _platon_squeeze for details. 
;
#====================================================================

_audit_creation_date             2016-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C25 H35 Cu N5, C32 H12 B F24'
_chemical_formula_sum            'C57 H47 B Cu F24 N5'
_chemical_formula_weight         1332.34
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.1195(4)
_cell_length_b                   18.1157(4)
_cell_length_c                   20.2735(4)
_cell_angle_alpha                96.1858(17)
_cell_angle_beta                 106.2036(19)
_cell_angle_gamma                90.5067(17)
_cell_volume                     5997.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19122
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.5900
_cell_measurement_theta_min      2.6010
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.476
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_recrystallization_method 
'Crystals grown from diethylether-pentane at 293 K'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            86052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.103
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.910
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -56.00   48.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1593  -57.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega  -61.00   52.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1593  -77.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   60.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1593  -99.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1593   38.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   23.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2530  -99.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   23.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2530  -99.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
  7 omega  -11.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1593   57.0000 -180.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0429093000
_diffrn_orient_matrix_UB_12      0.0058773000
_diffrn_orient_matrix_UB_13      0.0097027000
_diffrn_orient_matrix_UB_21      -0.0018536000
_diffrn_orient_matrix_UB_22      0.0234641000
_diffrn_orient_matrix_UB_23      0.0298358000
_diffrn_orient_matrix_UB_31      0.0044769000
_diffrn_orient_matrix_UB_32      -0.0311209000
_diffrn_orient_matrix_UB_33      0.0189956000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15908
_reflns_number_total             26397
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1777
_refine_ls_number_reflns         26397
_refine_ls_number_restraints     1974
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.272
_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)+(0.0748P)²+2.0888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1664
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 N17A-C18A \\sim N17B-C18B \\sim N19A-C18A \\sim N19B-C18B
 with sigma of 0.01
 N17A-C21A \\sim N17B-C21B \\sim N19B-C20B \\sim N19A-C20A
 with sigma of 0.01
 C21A-C20A \\sim C21B-C20B
 with sigma of 0.01
 N19A-C28A \\sim N19B-C28B \\sim N25A-C39A
 with sigma of 0.01
 C29A-C28A \\sim C29B-C28B \\sim C30A-C29A \\sim C30B-C29B \\sim C31A-C30A
\\sim C31B-C30B \\sim C32A-
 C31A \\sim C32B-C31B \\sim C33B-C32B \\sim C33A-C32A \\sim C34A-C33A \\sim
C34B-C33B \\sim C35A-C34A ~
 C35B-C34B \\sim C36B-C35B \\sim C36A-C35A \\sim C37A-C36A \\sim C37B-C36B
\\sim C38B-C37B \\sim C38A-
 C37A \\sim C39A-C38B \\sim C39A-C38A
 with sigma of 0.01
 C28A-C30A \\sim C29A-C31A \\sim C30A-C32A \\sim C31A-C33A \\sim C32A-C34A
\\sim C33A-C35A \\sim C34A-
 C36A \\sim C35A-C37A \\sim C36A-C38A \\sim C37A-C39A \\sim C28B-C30B \\sim
C29B-C31B \\sim C30B-C32B ~
 C31B-C33B \\sim C32B-C34B \\sim C33B-C35B \\sim C34B-C36B \\sim C35B-C37B
\\sim C36B-C38B \\sim C37B-
 C39A
 with sigma of 0.01
 C208-F104 \\sim C208-F105 \\sim C208-F106 \\sim C208-F204 \\sim C208-F205
\\sim C208-F206
 with sigma of 0.01
 F104-F105 \\sim F105-F106 \\sim F106-F104 \\sim F204-F205 \\sim F205-F206
\\sim F206-F204
 with sigma of 0.01
 C205-F104 \\sim C205-F105 \\sim C205-F106 \\sim C205-F204 \\sim C205-F205
\\sim C205-F206
 with sigma of 0.01
 C224-F116 \\sim C224-F117 \\sim C224-F118 \\sim C224-F216 \\sim C224-F217
\\sim C224-F218
 with sigma of 0.01
 F116-F117 \\sim F117-F118 \\sim F118-F116 \\sim F216-F217 \\sim F217-F218
\\sim F218-F216
 with sigma of 0.01
 C221-F116 \\sim C221-F117 \\sim C221-F118 \\sim C221-F216 \\sim C221-F217
\\sim C221-F218
 with sigma of 0.01
 C415-F307 \\sim C415-F308 \\sim C415-F309 \\sim C415-F407 \\sim C415-F408
\\sim C415-F409
 with sigma of 0.01
 F307-F308 \\sim F308-F309 \\sim F309-F307 \\sim F407-F408 \\sim F408-F409
\\sim F409-F407
 with sigma of 0.01
 C411-F307 \\sim C411-F308 \\sim C411-F309 \\sim C411-F407 \\sim C411-F408
\\sim C411-F409
 with sigma of 0.01
 C423-F313 \\sim C423-F314 \\sim C423-F315 \\sim C423-F413 \\sim C423-F414
\\sim C423-F415
 with sigma of 0.01
 F313-F314 \\sim F314-F315 \\sim F315-F313 \\sim F413-F414 \\sim F414-F415
\\sim F415-F413
 with sigma of 0.01
 C419-F313 \\sim C419-F314 \\sim C419-F315 \\sim C419-F413 \\sim C419-F414
\\sim C419-F415
 with sigma of 0.01
 C424-F316 \\sim C424-F317 \\sim C424-F318 \\sim C424-F416 \\sim C424-F417
\\sim C424-F418
 with sigma of 0.01
 F316-F317 \\sim F317-F318 \\sim F318-F316 \\sim F416-F417 \\sim F417-F418
\\sim F418-F416
 with sigma of 0.01
 C421-F316 \\sim C421-F317 \\sim C421-F318 \\sim C421-F416 \\sim C421-F417
\\sim C421-F418
 with sigma of 0.01
3. Restrained planarity
 N17B, N19B, C18B, C20B, C21B
 with sigma of 0.01
 N17A, N19A, C18A, C20A, C21A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Cu1A \\sim Cu1B \\sim N17A \\sim N17B \\sim N19A \\sim N19B \\sim C16A \\sim
C18A \\sim C18B \\sim C20A \\sim C20B \\sim C21A \\sim C21B \\sim C28A \\sim
C28B \\sim C29A \\sim C29B \\sim C30A \\sim C30B \\sim C31A \\sim C31B \\sim
C32A \\sim C32B \\sim C33A \\sim C33B \\sim C34A \\sim C34B \\sim C35A \\sim
C35B \\sim C36A \\sim C36B \\sim C37A \\sim C37B \\sim C38A \\sim C38B \\sim
C39A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
F101 \\sim F102 \\sim F103 \\sim F104 \\sim F105 \\sim F106 \\sim F107 \\sim
F108 \\sim F109 \\sim F110 \\sim F111 \\sim F112 \\sim F113 \\sim F114 \\sim
F115 \\sim F116 \\sim F117 \\sim F118 \\sim F119 \\sim F120 \\sim F121 \\sim
F122 \\sim F123 \\sim F124 \\sim F204 \\sim F205 \\sim F206 \\sim F216 \\sim
F217 \\sim F218 \\sim F301 \\sim F302 \\sim F303 \\sim F304 \\sim F305 \\sim
F306 \\sim F307 \\sim F308 \\sim F309 \\sim F310 \\sim F311 \\sim F312 \\sim
F313 \\sim F314 \\sim F315 \\sim F316 \\sim F317 \\sim F318 \\sim F319 \\sim
F320 \\sim F321 \\sim F322 \\sim F323 \\sim F324 \\sim F407 \\sim F408 \\sim
F409 \\sim F413 \\sim F414 \\sim F415 \\sim F416 \\sim F417 \\sim F418: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16A) \\sim Ueq, Uanis(N19A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq,
Uanis(N17A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C30B) \\sim Ueq,
Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C31A) \\sim Ueq,
Uanis(N17B) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(N19B) \\sim Ueq,
Uanis(C20B) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(C18B) \\sim Ueq,
Uanis(C31B) \\sim Ueq, Uanis(C32B) \\sim Ueq, Uanis(C33B) \\sim Ueq,
Uanis(C29B) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(Cu1A) \\sim Ueq,
Uanis(Cu1B) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C38A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(C34A) \\sim Ueq, Uanis(C34B) \\sim Ueq, Uanis(C37B) \\sim Ueq,
Uanis(C35B) \\sim Ueq, Uanis(C36B) \\sim Ueq, Uanis(C38B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(F101) \\sim Ueq, Uanis(F102) \\sim Ueq, Uanis(F103) \\sim Ueq,
Uanis(F104) \\sim Ueq, Uanis(F105) \\sim Ueq, Uanis(F106) \\sim Ueq,
Uanis(F107) \\sim Ueq, Uanis(F108) \\sim Ueq, Uanis(F109) \\sim Ueq,
Uanis(F110) \\sim Ueq, Uanis(F111) \\sim Ueq, Uanis(F112) \\sim Ueq,
Uanis(F113) \\sim Ueq, Uanis(F114) \\sim Ueq, Uanis(F115) \\sim Ueq,
Uanis(F116) \\sim Ueq, Uanis(F117) \\sim Ueq, Uanis(F118) \\sim Ueq,
Uanis(F119) \\sim Ueq, Uanis(F120) \\sim Ueq, Uanis(F121) \\sim Ueq,
Uanis(F122) \\sim Ueq, Uanis(F123) \\sim Ueq, Uanis(F124) \\sim Ueq,
Uanis(F204) \\sim Ueq, Uanis(F205) \\sim Ueq, Uanis(F206) \\sim Ueq,
Uanis(F216) \\sim Ueq, Uanis(F217) \\sim Ueq, Uanis(F218) \\sim Ueq,
Uanis(F301) \\sim Ueq, Uanis(F302) \\sim Ueq, Uanis(F303) \\sim Ueq,
Uanis(F304) \\sim Ueq, Uanis(F305) \\sim Ueq, Uanis(F306) \\sim Ueq,
Uanis(F307) \\sim Ueq, Uanis(F308) \\sim Ueq, Uanis(F309) \\sim Ueq,
Uanis(F310) \\sim Ueq, Uanis(F311) \\sim Ueq, Uanis(F312) \\sim Ueq,
Uanis(F313) \\sim Ueq, Uanis(F314) \\sim Ueq, Uanis(F315) \\sim Ueq,
Uanis(F316) \\sim Ueq, Uanis(F317) \\sim Ueq, Uanis(F318) \\sim Ueq,
Uanis(F319) \\sim Ueq, Uanis(F320) \\sim Ueq, Uanis(F321) \\sim Ueq,
Uanis(F322) \\sim Ueq, Uanis(F323) \\sim Ueq, Uanis(F324) \\sim Ueq,
Uanis(F407) \\sim Ueq, Uanis(F408) \\sim Ueq, Uanis(F409) \\sim Ueq,
Uanis(F413) \\sim Ueq, Uanis(F414) \\sim Ueq, Uanis(F415) \\sim Ueq,
Uanis(F416) \\sim Ueq, Uanis(F417) \\sim Ueq, Uanis(F418) \\sim Ueq: with sigma
of 0.007 and sigma for terminal atoms of 0.02
Uanis(Cu1A) = Uanis(Cu1B)
Uanis(C18A) = Uanis(C18B)
Uanis(N17A) = Uanis(N17B)
Uanis(N19A) = Uanis(N19B)
Uanis(C21A) = Uanis(C21B)
Uanis(C20A) = Uanis(C20B)
Uanis(C28A) = Uanis(C28B)
Uanis(C29A) = Uanis(C29B)
Uanis(C30B) = Uanis(C30A)
Uanis(C31A) = Uanis(C31B)
Uanis(C32B) = Uanis(C32A)
Uanis(C33B) = Uanis(C33A)
Uanis(C34A) = Uanis(C34B)
Uanis(C35A) = Uanis(C35B)
Uanis(C36A) = Uanis(C36B)
Uanis(C37B) = Uanis(C37A)
Uanis(C38B) = Uanis(C38A)
5. Others
 Sof(Cu1B)=Sof(N17B)=Sof(N19B)=Sof(H16C)=Sof(H16D)=Sof(C18B)=Sof(C20B)=
 Sof(H20B)=Sof(C21B)=Sof(H21B)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=
 Sof(H29C)=Sof(H29D)=Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=
 Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33C)=Sof(H33D)=
 Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(C35B)=Sof(H35C)=Sof(H35D)=Sof(C36B)=
 Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(C38B)=Sof(H38C)=
 Sof(H38D)=Sof(H39C)=Sof(H39D)=1-FVAR(1)
 Sof(Cu1A)=Sof(N17A)=Sof(N19A)=Sof(H16A)=Sof(H16B)=Sof(C18A)=Sof(C20A)=
 Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=
 Sof(H29A)=Sof(H29B)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=
 Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C36A)=
 Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C38A)=Sof(H38A)=
 Sof(H38B)=Sof(H39A)=Sof(H39B)=FVAR(1)
 Sof(F216)=Sof(F217)=Sof(F218)=1-FVAR(2)
 Sof(F116)=Sof(F117)=Sof(F118)=FVAR(2)
 Sof(F204)=Sof(F205)=Sof(F206)=1-FVAR(3)
 Sof(F104)=Sof(F105)=Sof(F106)=FVAR(3)
 Sof(F413)=Sof(F414)=Sof(F415)=1-FVAR(4)
 Sof(F313)=Sof(F314)=Sof(F315)=FVAR(4)
 Sof(F407)=Sof(F408)=Sof(F409)=1-FVAR(5)
 Sof(F307)=Sof(F308)=Sof(F309)=FVAR(5)
 Sof(F416)=Sof(F417)=Sof(F418)=1-FVAR(6)
 Sof(F316)=Sof(F317)=Sof(F318)=FVAR(6)
6.a Secondary CH2 refined with riding coordinates:
 C16(H16E,H16F), C22(H22C,H22D), C28(H28E,H28F), C29(H29E,H29F), C30(H30E,
 H30F), C31(H31E,H31F), C32(H32E,H32F), C33(H33E,H33F), C34(H34E,H34F),
 C35(H35E,H35F), C36(H36E,H36F), C37(H37E,H37F), C38(H38E,H38F), C39(H39E,H39F),
  C16A(H16A,H16B), C16A(H16C,H16D), C22A(H22A,H22B), C28A(H28A,H28B), C28B(H28C,
 H28D), C29A(H29A,H29B), C29B(H29C,H29D), C30A(H30A,H30B), C30B(H30C,H30D),
 C31A(H31A,H31B), C31B(H31C,H31D), C32A(H32A,H32B), C32B(H32C,H32D), C33A(H33A,
 H33B), C33B(H33C,H33D), C34A(H34A,H34B), C34B(H34C,H34D), C35A(H35A,H35B),
 C35B(H35C,H35D), C36A(H36A,H36B), C36B(H36C,H36D), C37A(H37A,H37B), C37B(H37C,
 H37D), C38A(H38A,H38B), C38B(H38C,H38D), C39A(H39A,H39B), C39A(H39C,H39D)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C20(H20), C21(H21), C26(H26), C27(H27),
 C12A(H12A), C13A(H13A), C14A(H14A), C20A(H20A), C20B(H20B), C21A(H21A),
 C21B(H21B), C26A(H26A), C27A(H27A), C202(H202), C204(H204), C206(H206),
 C210(H210), C212(H212), C214(H214), C218(H218), C220(H220), C222(H222),
 C226(H226), C228(H228), C230(H230), C402(H402), C404(H404), C406(H406),
 C410(H410), C412(H412), C414(H414), C418(H418), C420(H420), C422(H422),
 C426(H426), C428(H428), C430(H430)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Cu1 Cu 0.60434(2) 0.92051(2) 0.76661(2) 0.03374(11) Uani 1 1 d . . . . .
N10 N 0.47789(16) 0.92603(15) 0.69789(14) 0.0356(6) Uani 1 1 d . . . . .
N17 N 0.53572(16) 0.77263(14) 0.72115(14) 0.0360(6) Uani 1 1 d . . . . .
N19 N 0.61659(16) 0.77263(14) 0.82239(14) 0.0348(6) Uani 1 1 d . . . . .
N23 N 0.56447(16) 1.07005(14) 0.74286(14) 0.0338(6) Uani 1 1 d . . . . .
N25 N 0.69091(16) 1.05998(14) 0.75298(15) 0.0375(6) Uani 1 1 d . . . . .
C11 C 0.4386(2) 0.86370(18) 0.66127(16) 0.0360(7) Uani 1 1 d . . . . .
C12 C 0.3563(2) 0.8616(2) 0.62781(17) 0.0426(9) Uani 1 1 d . . . . .
H12 H 0.3292 0.8167 0.6032 0.051 Uiso 1 1 calc R . . . .
C13 C 0.3141(2) 0.9259(2) 0.63074(18) 0.0458(9) Uani 1 1 d . . . . .
H13 H 0.2576 0.9258 0.6075 0.055 Uiso 1 1 calc R . . . .
C14 C 0.3546(2) 0.9903(2) 0.66775(18) 0.0423(8) Uani 1 1 d . . . . .
H14 H 0.3266 1.0352 0.6701 0.051 Uiso 1 1 calc R . . . .
C15 C 0.4365(2) 0.98793(18) 0.70123(17) 0.0358(7) Uani 1 1 d . . . . .
C16 C 0.4902(2) 0.79718(19) 0.65498(17) 0.0413(8) Uani 1 1 d . . . . .
H16E H 0.4543 0.7553 0.6270 0.050 Uiso 1 1 calc R . . . .
H16F H 0.5293 0.8096 0.6296 0.050 Uiso 1 1 calc R . . . .
C18 C 0.58947(19) 0.81721(17) 0.77204(17) 0.0345(7) Uani 1 1 d . . . . .
C20 C 0.5809(2) 0.70170(18) 0.80238(19) 0.0410(8) Uani 1 1 d . . . . .
H20 H 0.5907 0.6608 0.8288 0.049 Uiso 1 1 calc R . . . .
C21 C 0.5303(2) 0.70169(18) 0.7392(2) 0.0419(8) Uani 1 1 d . . . . .
H21 H 0.4970 0.6610 0.7119 0.050 Uiso 1 1 calc R . . . .
C22 C 0.48187(19) 1.05546(18) 0.74763(18) 0.0393(8) Uani 1 1 d . . . . .
H22C H 0.4496 1.0998 0.7360 0.047 Uiso 1 1 calc R . . . .
H22D H 0.4852 1.0488 0.7962 0.047 Uiso 1 1 calc R . . . .
C24 C 0.62558(19) 1.02251(17) 0.75991(16) 0.0325(7) Uani 1 1 d . . . . .
C26 C 0.6709(2) 1.12928(18) 0.73225(19) 0.0445(9) Uani 1 1 d . . . . .
H26 H 0.7066 1.1653 0.7239 0.053 Uiso 1 1 calc R . . . .
C27 C 0.5915(2) 1.13572(18) 0.72624(18) 0.0416(8) Uani 1 1 d . . . . .
H27 H 0.5599 1.1774 0.7131 0.050 Uiso 1 1 calc R . . . .
C28 C 0.6721(2) 0.79790(18) 0.89022(18) 0.0397(8) Uani 1 1 d . . . . .
H28E H 0.6919 0.8494 0.8901 0.048 Uiso 1 1 calc R . . . .
H28F H 0.7199 0.7662 0.8987 0.048 Uiso 1 1 calc R . . . .
C29 C 0.6332(2) 0.79586(19) 0.94847(18) 0.0431(8) Uani 1 1 d . . . . .
H29E H 0.6735 0.8162 0.9922 0.052 Uiso 1 1 calc R . . . .
H29F H 0.6209 0.7433 0.9524 0.052 Uiso 1 1 calc R . . . .
C30 C 0.5550(2) 0.8388(2) 0.9410(2) 0.0476(9) Uani 1 1 d . . . . .
H30E H 0.5118 0.8137 0.9015 0.057 Uiso 1 1 calc R . . . .
H30F H 0.5371 0.8366 0.9832 0.057 Uiso 1 1 calc R . . . .
C31 C 0.5635(2) 0.9205(2) 0.92983(19) 0.0475(9) Uani 1 1 d . . . . .
H31E H 0.5702 0.9223 0.8831 0.057 Uiso 1 1 calc R . . . .
H31F H 0.5121 0.9446 0.9307 0.057 Uiso 1 1 calc R . . . .
C32 C 0.6336(2) 0.9657(2) 0.98192(19) 0.0517(10) Uani 1 1 d . . . . .
H32E H 0.6847 0.9396 0.9846 0.062 Uiso 1 1 calc R . . . .
H32F H 0.6242 0.9690 1.0281 0.062 Uiso 1 1 calc R . . . .
C33 C 0.6436(3) 1.0440(2) 0.9637(2) 0.0528(10) Uani 1 1 d . . . . .
H33E H 0.6429 1.0408 0.9145 0.063 Uiso 1 1 calc R . . . .
H33F H 0.5964 1.0727 0.9691 0.063 Uiso 1 1 calc R . . . .
C34 C 0.7211(3) 1.0858(2) 1.0072(2) 0.0696(13) Uani 1 1 d . . . . .
H34E H 0.7201 1.0916 1.0561 0.084 Uiso 1 1 calc R . . . .
H34F H 0.7219 1.1361 0.9926 0.084 Uiso 1 1 calc R . . . .
C35 C 0.7991(3) 1.0485(2) 1.0027(3) 0.0732(14) Uani 1 1 d . . . . .
H35E H 0.8458 1.0816 1.0299 0.088 Uiso 1 1 calc R . . . .
H35F H 0.8024 1.0021 1.0249 0.088 Uiso 1 1 calc R . . . .
C36 C 0.8084(2) 1.0294(2) 0.9304(3) 0.0612(12) Uani 1 1 d . . . . .
H36E H 0.8595 1.0028 0.9340 0.073 Uiso 1 1 calc R . . . .
H36F H 0.7627 0.9951 0.9031 0.073 Uiso 1 1 calc R . . . .
C37 C 0.8103(2) 1.09625(19) 0.8921(2) 0.0554(11) Uani 1 1 d . . . . .
H37E H 0.8496 1.1342 0.9229 0.067 Uiso 1 1 calc R . . . .
H37F H 0.7558 1.1178 0.8816 0.067 Uiso 1 1 calc R . . . .
C38 C 0.8336(2) 1.0800(2) 0.8248(2) 0.0586(12) Uani 1 1 d . . . . .
H38E H 0.8406 1.1277 0.8071 0.070 Uiso 1 1 calc R . . . .
H38F H 0.8868 1.0562 0.8350 0.070 Uiso 1 1 calc R . . . .
C39 C 0.7729(2) 1.03047(19) 0.7684(2) 0.0512(10) Uani 1 1 d . . . . .
H39E H 0.7911 1.0258 0.7259 0.061 Uiso 1 1 calc R . . . .
H39F H 0.7710 0.9803 0.7831 0.061 Uiso 1 1 calc R . . . .
Cu1A Cu 0.08374(19) 0.49665(19) 0.74515(12) 0.0380(4) Uani 0.609(3) 1 d . U P A
1
Cu1B Cu 0.0965(3) 0.5020(3) 0.7646(2) 0.0380(4) Uani 0.391(3) 1 d . U P A 2
N10A N -0.04196(19) 0.47969(16) 0.69281(16) 0.0464(7) Uani 1 1 d . . . . .
N17A N 0.0442(4) 0.3418(4) 0.7209(3) 0.0383(7) Uani 0.609(3) 1 d D U P A 1
N17B N 0.0559(7) 0.3456(6) 0.7366(5) 0.0383(7) Uani 0.391(3) 1 d D U P A 2
N19A N 0.1679(3) 0.3555(3) 0.7204(2) 0.0393(7) Uani 0.609(3) 1 d D U P A 1
N19B N 0.1822(5) 0.3613(4) 0.7479(4) 0.0393(7) Uani 0.391(3) 1 d D U P A 2
N23A N 0.0165(2) 0.63760(15) 0.72078(17) 0.0474(8) Uani 1 1 d . . . . .
N25A N 0.11103(18) 0.65774(16) 0.81564(18) 0.0504(8) Uani 1 1 d D . . . .
C11A C -0.0785(2) 0.4121(2) 0.6873(2) 0.0494(9) Uani 1 1 d . . . . .
C12A C -0.1544(3) 0.3939(2) 0.6436(3) 0.0710(13) Uani 1 1 d . . . . .
H12A H -0.1788 0.3459 0.6407 0.085 Uiso 1 1 calc R . . . .
C13A C -0.1952(3) 0.4469(3) 0.6036(3) 0.0824(15) Uani 1 1 d . . . . .
H13A H -0.2481 0.4356 0.5729 0.099 Uiso 1 1 calc R . . . .
C14A C -0.1581(3) 0.5156(2) 0.6088(3) 0.0665(12) Uani 1 1 d . . . . .
H14A H -0.1852 0.5526 0.5819 0.080 Uiso 1 1 calc R . . . .
C15A C -0.0810(3) 0.5307(2) 0.6534(2) 0.0494(9) Uani 1 1 d . . . . .
C16A C -0.0320(2) 0.35856(19) 0.7349(2) 0.0462(8) Uani 1 1 d . U . . .
H16A H -0.0215 0.3807 0.7836 0.055 Uiso 0.609(3) 1 calc R . P A 1
H16B H -0.0653 0.3120 0.7287 0.055 Uiso 0.609(3) 1 calc R . P A 1
H16C H -0.0622 0.3099 0.7221 0.055 Uiso 0.391(3) 1 calc R . P A 2
H16D H -0.0330 0.3765 0.7825 0.055 Uiso 0.391(3) 1 calc R . P A 2
C18A C 0.1045(3) 0.3939(4) 0.7316(3) 0.0379(8) Uani 0.609(3) 1 d D U P A 1
C18B C 0.1165(5) 0.3991(6) 0.7547(4) 0.0379(8) Uani 0.391(3) 1 d D U P A 2
C20A C 0.1472(4) 0.2806(3) 0.7030(3) 0.0405(9) Uani 0.609(3) 1 d D U P A 1
H20A H 0.1813 0.2425 0.6928 0.049 Uiso 0.609(3) 1 calc R . P A 1
C20B C 0.1622(6) 0.2867(5) 0.7261(4) 0.0405(9) Uani 0.391(3) 1 d D U P A 2
H20B H 0.1983 0.2496 0.7177 0.049 Uiso 0.391(3) 1 calc R . P A 2
C21A C 0.0697(4) 0.2721(5) 0.7033(3) 0.0410(8) Uani 0.609(3) 1 d D U P A 1
H21A H 0.0381 0.2268 0.6933 0.049 Uiso 0.609(3) 1 calc R . P A 1
C21B C 0.0829(6) 0.2765(7) 0.7190(5) 0.0410(8) Uani 0.391(3) 1 d D U P A 2
H21B H 0.0514 0.2311 0.7049 0.049 Uiso 0.391(3) 1 calc R . P A 2
C22A C -0.0362(3) 0.6035(2) 0.6547(2) 0.0610(12) Uani 1 1 d . . . . .
H22A H -0.0026 0.5955 0.6221 0.073 Uiso 1 1 calc R . . . .
H22B H -0.0772 0.6399 0.6364 0.073 Uiso 1 1 calc R . . . .
C24A C 0.0760(2) 0.6032(2) 0.7649(2) 0.0483(9) Uani 1 1 d . . . . .
C26A C 0.0763(2) 0.7250(2) 0.8028(2) 0.0527(10) Uani 1 1 d . . . . .
H26A H 0.0911 0.7712 0.8310 0.063 Uiso 1 1 calc R . . . .
C27A C 0.0180(3) 0.71255(19) 0.7433(2) 0.0522(10) Uani 1 1 d . . . . .
H27A H -0.0163 0.7485 0.7205 0.063 Uiso 1 1 calc R . . . .
C28A C 0.2501(3) 0.3877(4) 0.7289(3) 0.0487(9) Uani 0.609(3) 1 d D U P A 1
H28A H 0.2469 0.4418 0.7259 0.058 Uiso 0.609(3) 1 calc R . P A 1
H28B H 0.2711 0.3653 0.6908 0.058 Uiso 0.609(3) 1 calc R . P A 1
C28B C 0.2635(5) 0.3961(6) 0.7597(5) 0.0487(9) Uani 0.391(3) 1 d D U P A 2
H28C H 0.2642 0.4488 0.7788 0.058 Uiso 0.391(3) 1 calc R . P A 2
H28D H 0.2778 0.3941 0.7155 0.058 Uiso 0.391(3) 1 calc R . P A 2
C29A C 0.3087(4) 0.3743(4) 0.7977(3) 0.0586(10) Uani 0.609(3) 1 d D U P A 1
H29A H 0.3161 0.3202 0.7982 0.070 Uiso 0.609(3) 1 calc R . P A 1
H29B H 0.3623 0.3981 0.8016 0.070 Uiso 0.609(3) 1 calc R . P A 1
C29B C 0.3231(7) 0.3548(6) 0.8094(4) 0.0586(10) Uani 0.391(3) 1 d D U P A 2
H29C H 0.3250 0.3036 0.7874 0.070 Uiso 0.391(3) 1 calc R . P A 2
H29D H 0.3778 0.3789 0.8184 0.070 Uiso 0.391(3) 1 calc R . P A 2
C30A C 0.2823(4) 0.4025(4) 0.8576(3) 0.0650(10) Uani 0.609(3) 1 d D U P A 1
H30A H 0.2417 0.4385 0.8378 0.078 Uiso 0.609(3) 1 calc R . P A 1
H30B H 0.2495 0.3595 0.8630 0.078 Uiso 0.609(3) 1 calc R . P A 1
C30B C 0.3058(6) 0.3504(5) 0.8767(4) 0.0650(10) Uani 0.391(3) 1 d D U P A 2
H30C H 0.2475 0.3608 0.8693 0.078 Uiso 0.391(3) 1 calc R . P A 2
H30D H 0.3117 0.2979 0.8859 0.078 Uiso 0.391(3) 1 calc R . P A 2
C31A C 0.3107(5) 0.4332(4) 0.9225(3) 0.0720(10) Uani 0.609(3) 1 d D U P A 1
H31A H 0.2995 0.4861 0.9170 0.086 Uiso 0.609(3) 1 calc R . P A 1
H31B H 0.3701 0.4304 0.9291 0.086 Uiso 0.609(3) 1 calc R . P A 1
C31B C 0.3474(6) 0.3928(6) 0.9367(4) 0.0720(10) Uani 0.391(3) 1 d D U P A 2
H31C H 0.3745 0.4342 0.9223 0.086 Uiso 0.391(3) 1 calc R . P A 2
H31D H 0.3915 0.3617 0.9604 0.086 Uiso 0.391(3) 1 calc R . P A 2
C32A C 0.3068(5) 0.4304(7) 0.9912(4) 0.0745(10) Uani 0.609(3) 1 d D U P A 1
H32A H 0.3170 0.4819 1.0145 0.089 Uiso 0.609(3) 1 calc R . P A 1
H32B H 0.3535 0.4017 1.0143 0.089 Uiso 0.609(3) 1 calc R . P A 1
C32B C 0.3121(7) 0.4267(10) 0.9909(7) 0.0745(10) Uani 0.391(3) 1 d D U P A 2
H32C H 0.2997 0.4788 0.9829 0.089 Uiso 0.391(3) 1 calc R . P A 2
H32D H 0.3530 0.4274 1.0365 0.089 Uiso 0.391(3) 1 calc R . P A 2
C33A C 0.2339(4) 0.3999(4) 1.0078(4) 0.0731(10) Uani 0.609(3) 1 d D U P A 1
H33A H 0.2407 0.4128 1.0578 0.088 Uiso 0.609(3) 1 calc R . P A 1
H33B H 0.2330 0.3450 0.9989 0.088 Uiso 0.609(3) 1 calc R . P A 1
C33B C 0.2353(7) 0.3862(5) 0.9929(7) 0.0731(10) Uani 0.391(3) 1 d D U P A 2
H33C H 0.2015 0.3723 0.9447 0.088 Uiso 0.391(3) 1 calc R . P A 2
H33D H 0.2507 0.3396 1.0138 0.088 Uiso 0.391(3) 1 calc R . P A 2
C34A C 0.1527(4) 0.4261(3) 0.9685(4) 0.0652(10) Uani 0.609(3) 1 d D U P A 1
H34A H 0.1450 0.4115 0.9185 0.078 Uiso 0.609(3) 1 calc R . P A 1
H34B H 0.1095 0.3997 0.9817 0.078 Uiso 0.609(3) 1 calc R . P A 1
C34B C 0.1850(6) 0.4277(5) 1.0312(5) 0.0652(10) Uani 0.391(3) 1 d D U P A 2
H34C H 0.2146 0.4314 1.0810 0.078 Uiso 0.391(3) 1 calc R . P A 2
H34D H 0.1344 0.3973 1.0244 0.078 Uiso 0.391(3) 1 calc R . P A 2
C35A C 0.1411(4) 0.5078(3) 0.9792(4) 0.0650(10) Uani 0.609(3) 1 d D U P A 1
H35A H 0.1909 0.5340 0.9765 0.078 Uiso 0.609(3) 1 calc R . P A 1
H35B H 0.1369 0.5201 1.0269 0.078 Uiso 0.609(3) 1 calc R . P A 1
C35B C 0.1612(7) 0.5033(4) 1.0147(5) 0.0650(10) Uani 0.391(3) 1 d D U P A 2
H35C H 0.2115 0.5327 1.0183 0.078 Uiso 0.391(3) 1 calc R . P A 2
H35D H 0.1379 0.5261 1.0513 0.078 Uiso 0.391(3) 1 calc R . P A 2
C36A C 0.0694(4) 0.5387(3) 0.9308(4) 0.0618(10) Uani 0.609(3) 1 d D U P A 1
H36A H 0.0192 0.5158 0.9362 0.074 Uiso 0.609(3) 1 calc R . P A 1
H36B H 0.0711 0.5235 0.8828 0.074 Uiso 0.609(3) 1 calc R . P A 1
C36B C 0.1023(7) 0.5129(4) 0.9466(5) 0.0618(10) Uani 0.391(3) 1 d D U P A 2
H36C H 0.1277 0.4958 0.9096 0.074 Uiso 0.391(3) 1 calc R . P A 2
H36D H 0.0537 0.4799 0.9403 0.074 Uiso 0.391(3) 1 calc R . P A 2
C37A C 0.0635(4) 0.6220(3) 0.9402(4) 0.0647(10) Uani 0.609(3) 1 d D U P A 1
H37A H 0.0178 0.6363 0.9022 0.078 Uiso 0.609(3) 1 calc R . P A 1
H37B H 0.0500 0.6363 0.9841 0.078 Uiso 0.609(3) 1 calc R . P A 1
C37B C 0.0748(5) 0.5898(5) 0.9368(5) 0.0647(10) Uani 0.391(3) 1 d D U P A 2
H37C H 0.0462 0.6056 0.9719 0.078 Uiso 0.391(3) 1 calc R . P A 2
H37D H 0.0346 0.5885 0.8908 0.078 Uiso 0.391(3) 1 calc R . P A 2
C38A C 0.1390(5) 0.6656(4) 0.9412(4) 0.0680(11) Uani 0.609(3) 1 d D U P A 1
H38A H 0.1820 0.6581 0.9839 0.082 Uiso 0.609(3) 1 calc R . P A 1
H38B H 0.1272 0.7191 0.9438 0.082 Uiso 0.609(3) 1 calc R . P A 1
C38B C 0.1402(9) 0.6475(5) 0.9418(6) 0.0680(11) Uani 0.391(3) 1 d D U P A 2
H38C H 0.1186 0.6971 0.9500 0.082 Uiso 0.391(3) 1 calc R . P A 2
H38D H 0.1862 0.6411 0.9827 0.082 Uiso 0.391(3) 1 calc R . P A 2
C39A C 0.1722(2) 0.6465(2) 0.8804(2) 0.0660(11) Uani 1 1 d D U . . .
H39A H 0.2215 0.6781 0.8858 0.079 Uiso 0.609(3) 1 calc R . P A 1
H39B H 0.1878 0.5940 0.8788 0.079 Uiso 0.609(3) 1 calc R . P A 1
H39C H 0.2158 0.6858 0.8902 0.079 Uiso 0.391(3) 1 calc R . P A 2
H39D H 0.1971 0.5981 0.8738 0.079 Uiso 0.391(3) 1 calc R . P A 2
F101 F 0.14882(13) 0.33413(13) 0.24434(12) 0.0673(7) Uani 1 1 d . U . . .
F102 F 0.20951(14) 0.32469(14) 0.16629(13) 0.0725(7) Uani 1 1 d . U . . .
F103 F 0.14528(14) 0.42178(13) 0.18292(15) 0.0811(8) Uani 1 1 d . U . . .
F104 F 0.4692(3) 0.3740(5) 0.4601(3) 0.119(3) Uani 0.653(7) 1 d D U P B 1
F105 F 0.3492(4) 0.3482(4) 0.4617(3) 0.112(3) Uani 0.653(7) 1 d D U P B 1
F106 F 0.4004(5) 0.4541(3) 0.4961(2) 0.099(2) Uani 0.653(7) 1 d D U P B 1
F107 F 0.77341(13) 0.42459(14) 0.33517(13) 0.0701(7) Uani 1 1 d . U . . .
F108 F 0.72399(16) 0.49319(15) 0.40439(14) 0.0869(9) Uani 1 1 d . U . . .
F109 F 0.68800(15) 0.37793(14) 0.37840(13) 0.0752(7) Uani 1 1 d . U . . .
F110 F 0.63308(13) 0.39059(13) 0.09041(12) 0.0629(6) Uani 1 1 d . U . . .
F111 F 0.51872(16) 0.34067(12) 0.08625(12) 0.0674(7) Uani 1 1 d . U . . .
F112 F 0.52388(14) 0.44705(12) 0.05241(11) 0.0582(6) Uani 1 1 d . U . . .
F113 F 0.30261(14) 0.76145(15) 0.40866(13) 0.0730(7) Uani 1 1 d . U . . .
F114 F 0.39732(15) 0.81650(12) 0.49178(12) 0.0670(7) Uani 1 1 d . U . . .
F115 F 0.36055(15) 0.70508(13) 0.49486(13) 0.0681(7) Uani 1 1 d . U . . .
F116 F 0.6838(3) 0.7888(4) 0.4661(2) 0.071(2) Uani 0.597(8) 1 d D U P C 1
F117 F 0.6276(3) 0.8453(3) 0.3822(4) 0.087(2) Uani 0.597(8) 1 d D U P C 1
F118 F 0.6860(3) 0.7475(4) 0.3648(4) 0.087(3) Uani 0.597(8) 1 d D U P C 1
F119 F 0.16874(11) 0.72815(11) 0.21088(11) 0.0465(5) Uani 1 1 d . U . . .
F120 F 0.13632(12) 0.72730(12) 0.10064(11) 0.0539(6) Uani 1 1 d . U . . .
F121 F 0.12866(11) 0.62636(10) 0.14536(11) 0.0471(5) Uani 1 1 d . U . . .
F122 F 0.45613(15) 0.80017(11) 0.11442(12) 0.0641(6) Uani 1 1 d . U . . .
F123 F 0.48772(12) 0.69721(12) 0.06837(11) 0.0527(6) Uani 1 1 d . U . . .
F124 F 0.37833(13) 0.74808(13) 0.01893(11) 0.0578(6) Uani 1 1 d . U . . .
F204 F 0.3441(6) 0.4024(9) 0.4830(5) 0.107(4) Uani 0.347(7) 1 d D U P B 2
F205 F 0.4645(6) 0.4249(7) 0.4837(5) 0.101(4) Uani 0.347(7) 1 d D U P B 2
F206 F 0.4077(9) 0.3223(3) 0.4408(4) 0.096(3) Uani 0.347(7) 1 d D U P B 2
F216 F 0.6514(5) 0.8013(6) 0.3483(3) 0.083(3) Uani 0.403(8) 1 d D U P C 2
F217 F 0.7041(3) 0.7277(3) 0.4190(6) 0.079(3) Uani 0.403(8) 1 d D U P C 2
F218 F 0.6610(5) 0.8272(5) 0.4540(5) 0.086(3) Uani 0.403(8) 1 d D U P C 2
C201 C 0.37985(17) 0.50192(15) 0.29178(16) 0.0271(6) Uani 1 1 d . . . . .
C202 C 0.31125(18) 0.46419(15) 0.24592(16) 0.0288(7) Uani 1 1 d . . . . .
H202 H 0.2929 0.4772 0.2001 0.035 Uiso 1 1 calc R . . . .
C203 C 0.26873(18) 0.40813(16) 0.26509(17) 0.0321(7) Uani 1 1 d . . . . .
C204 C 0.2957(2) 0.38547(17) 0.33052(18) 0.0380(8) Uani 1 1 d . . . . .
H204 H 0.2675 0.3467 0.3436 0.046 Uiso 1 1 calc R . . . .
C205 C 0.3645(2) 0.42070(17) 0.37624(17) 0.0387(8) Uani 1 1 d D . . . .
C206 C 0.40504(19) 0.47820(16) 0.35736(17) 0.0331(7) Uani 1 1 d . . . . .
H206 H 0.4515 0.5022 0.3903 0.040 Uiso 1 1 calc R . . . .
C207 C 0.1937(2) 0.37275(19) 0.2149(2) 0.0430(9) Uani 1 1 d . . . . .
C208 C 0.3953(2) 0.3964(2) 0.4466(2) 0.0598(11) Uani 1 1 d D . . . .
C209 C 0.50917(17) 0.51736(15) 0.25165(15) 0.0266(6) Uani 1 1 d . . . . .
C210 C 0.57626(18) 0.50127(15) 0.30500(16) 0.0283(7) Uani 1 1 d . . . . .
H210 H 0.5804 0.5218 0.3510 0.034 Uiso 1 1 calc R . . . .
C211 C 0.63682(19) 0.45626(16) 0.29275(17) 0.0333(7) Uani 1 1 d . . . . .
C212 C 0.63382(19) 0.42582(16) 0.22663(18) 0.0342(7) Uani 1 1 d . . . . .
H212 H 0.6761 0.3958 0.2184 0.041 Uiso 1 1 calc R . . . .
C213 C 0.56796(19) 0.43993(16) 0.17247(17) 0.0315(7) Uani 1 1 d . . . . .
C214 C 0.50668(18) 0.48526(15) 0.18516(16) 0.0281(7) Uani 1 1 d . . . . .
H214 H 0.4620 0.4945 0.1474 0.034 Uiso 1 1 calc R . . . .
C215 C 0.7055(2) 0.4392(2) 0.3527(2) 0.0476(9) Uani 1 1 d . . . . .
C216 C 0.5613(2) 0.40512(18) 0.10099(18) 0.0387(8) Uani 1 1 d . . . . .
C217 C 0.46656(17) 0.63187(15) 0.33167(15) 0.0252(6) Uani 1 1 d . . . . .
C218 C 0.41566(18) 0.66076(16) 0.37004(15) 0.0274(6) Uani 1 1 d . . . . .
H218 H 0.3650 0.6354 0.3642 0.033 Uiso 1 1 calc R . . . .
C219 C 0.43523(19) 0.72447(16) 0.41618(16) 0.0306(7) Uani 1 1 d . . . . .
C220 C 0.5092(2) 0.76224(16) 0.42798(16) 0.0331(7) Uani 1 1 d . . . . .
H220 H 0.5234 0.8056 0.4603 0.040 Uiso 1 1 calc R . . . .
C221 C 0.56193(19) 0.73492(16) 0.39122(15) 0.0318(7) Uani 1 1 d D . . . .
C222 C 0.54110(18) 0.67175(15) 0.34431(15) 0.0283(7) Uani 1 1 d . . . . .
H222 H 0.5785 0.6547 0.3197 0.034 Uiso 1 1 calc R . . . .
C223 C 0.3747(2) 0.7520(2) 0.45299(18) 0.0420(8) Uani 1 1 d . . . . .
C224 C 0.6417(2) 0.77559(17) 0.40236(16) 0.0457(9) Uani 1 1 d D . . . .
C225 C 0.38282(17) 0.60893(15) 0.20671(15) 0.0249(6) Uani 1 1 d . . . . .
C226 C 0.30137(17) 0.62556(15) 0.19963(15) 0.0255(6) Uani 1 1 d . . . . .
H226 H 0.2731 0.6030 0.2270 0.031 Uiso 1 1 calc R . . . .
C227 C 0.26028(17) 0.67372(15) 0.15415(15) 0.0260(6) Uani 1 1 d . . . . .
C228 C 0.29907(18) 0.70860(16) 0.11367(15) 0.0287(7) Uani 1 1 d . . . . .
H228 H 0.2712 0.7417 0.0826 0.034 Uiso 1 1 calc R . . . .
C229 C 0.38004(18) 0.69353(15) 0.11995(15) 0.0262(6) Uani 1 1 d . . . . .
C230 C 0.42023(17) 0.64459(15) 0.16496(15) 0.0245(6) Uani 1 1 d . . . . .
H230 H 0.4754 0.6349 0.1675 0.029 Uiso 1 1 calc R . . . .
C231 C 0.17387(19) 0.68878(17) 0.15182(17) 0.0334(7) Uani 1 1 d . . . . .
C232 C 0.4251(2) 0.73385(18) 0.08032(17) 0.0360(8) Uani 1 1 d . . . . .
B200 B 0.4347(2) 0.56405(18) 0.26917(18) 0.0256(7) Uani 1 1 d . . . . .
F301 F -0.01470(13) 0.91849(12) 0.95877(10) 0.0553(6) Uani 1 1 d . U . . .
F302 F -0.00697(17) 0.80333(13) 0.92866(12) 0.0765(8) Uani 1 1 d . U . . .
F303 F -0.12214(14) 0.84869(13) 0.92621(11) 0.0611(6) Uani 1 1 d . U . . .
F304 F -0.27008(13) 0.80480(13) 0.68386(13) 0.0670(7) Uani 1 1 d . U . . .
F305 F -0.18778(13) 0.76552(12) 0.62853(11) 0.0579(6) Uani 1 1 d . U . . .
F306 F -0.23508(15) 0.87296(13) 0.61614(14) 0.0853(9) Uani 1 1 d . U . . .
F307 F 0.0524(6) 0.7569(4) 0.5353(4) 0.062(2) Uani 0.61(3) 1 d D U P D 1
F308 F 0.1007(7) 0.6681(2) 0.5936(3) 0.0505(18) Uani 0.61(3) 1 d D U P D 1
F309 F 0.1765(5) 0.7272(5) 0.5489(4) 0.065(2) Uani 0.61(3) 1 d D U P D 1
F310 F 0.31187(15) 0.78213(16) 0.86123(13) 0.0799(8) Uani 1 1 d . U . . .
F311 F 0.36689(14) 0.87057(14) 0.82907(17) 0.0913(10) Uani 1 1 d . U . . .
F312 F 0.36787(15) 0.76162(16) 0.78128(14) 0.0812(8) Uani 1 1 d . U . . .
F313 F 0.1543(5) 1.0290(3) 0.5123(5) 0.0621(18) Uani 0.66(2) 1 d D U P E 1
F314 F 0.1840(4) 1.1326(6) 0.5731(3) 0.070(2) Uani 0.66(2) 1 d D U P E 1
F315 F 0.0887(4) 1.1228(6) 0.4785(4) 0.0649(19) Uani 0.66(2) 1 d D U P E 1
F316 F -0.1773(4) 1.1255(5) 0.6408(4) 0.097(2) Uani 0.731(12) 1 d D U P F 1
F317 F -0.1207(2) 1.21282(17) 0.6070(3) 0.0606(14) Uani 0.731(12) 1 d D U P F 1
F318 F -0.1862(3) 1.1275(3) 0.5330(2) 0.0636(14) Uani 0.731(12) 1 d D U P F 1
F319 F 0.00920(12) 1.16820(11) 0.91969(11) 0.0518(5) Uani 1 1 d . U . . .
F320 F 0.11313(13) 1.24162(12) 0.95802(12) 0.0599(6) Uani 1 1 d . U . . .
F321 F 0.03126(17) 1.25061(14) 0.85894(13) 0.0798(8) Uani 1 1 d . U . . .
F322 F 0.35827(12) 1.19401(13) 0.88477(12) 0.0608(6) Uani 1 1 d . U . . .
F323 F 0.36984(11) 1.08028(12) 0.84774(11) 0.0536(6) Uani 1 1 d . U . . .
F324 F 0.32631(12) 1.15863(11) 0.77581(10) 0.0474(5) Uani 1 1 d . U . . .
F407 F 0.1239(12) 0.6660(3) 0.5909(5) 0.055(3) Uani 0.39(3) 1 d D U P D 2
F408 F 0.1518(13) 0.7496(10) 0.5329(6) 0.089(4) Uani 0.39(3) 1 d D U P D 2
F409 F 0.0357(6) 0.7441(9) 0.5516(9) 0.073(4) Uani 0.39(3) 1 d D U P D 2
F413 F 0.1578(12) 1.1568(7) 0.5560(9) 0.075(4) Uani 0.34(2) 1 d D U P E 2
F414 F 0.0828(6) 1.0935(11) 0.4672(3) 0.058(3) Uani 0.34(2) 1 d D U P E 2
F415 F 0.1778(8) 1.0423(9) 0.5356(9) 0.061(3) Uani 0.34(2) 1 d D U P E 2
F416 F -0.1686(7) 1.1527(9) 0.5308(5) 0.068(4) Uani 0.269(12) 1 d D U P F 2
F417 F -0.1959(4) 1.0906(6) 0.6033(9) 0.062(3) Uani 0.269(12) 1 d D U P F 2
F418 F -0.1348(7) 1.1970(7) 0.6374(8) 0.096(5) Uani 0.269(12) 1 d D U P F 2
C401 C -0.00578(18) 0.92784(16) 0.75566(16) 0.0290(7) Uani 1 1 d . . . . .
C402 C -0.00123(18) 0.91522(16) 0.82349(16) 0.0305(7) Uani 1 1 d . . . . .
H402 H 0.0453 0.9339 0.8597 0.037 Uiso 1 1 calc R . . . .
C403 C -0.06218(19) 0.87646(16) 0.83980(17) 0.0336(7) Uani 1 1 d . . . . .
C404 C -0.13067(19) 0.84782(16) 0.78861(18) 0.0346(7) Uani 1 1 d . . . . .
H404 H -0.1725 0.8213 0.7998 0.042 Uiso 1 1 calc R . . . .
C405 C -0.13688(19) 0.85867(16) 0.72055(17) 0.0323(7) Uani 1 1 d . . . . .
C406 C -0.07563(18) 0.89779(16) 0.70477(17) 0.0300(7) Uani 1 1 d . . . . .
H406 H -0.0812 0.9044 0.6579 0.036 Uiso 1 1 calc R . . . .
C407 C -0.0513(2) 0.86185(19) 0.91308(18) 0.0402(8) Uani 1 1 d . . . . .
C408 C -0.2074(2) 0.82694(18) 0.6633(2) 0.0420(8) Uani 1 1 d . . . . .
C409 C 0.12627(17) 0.89917(16) 0.71980(16) 0.0291(7) Uani 1 1 d . . . . .
C410 C 0.10192(19) 0.85088(17) 0.65878(17) 0.0329(7) Uani 1 1 d . . . . .
H410 H 0.0538 0.8607 0.6245 0.039 Uiso 1 1 calc R . . . .
C411 C 0.14519(19) 0.78884(17) 0.64589(17) 0.0347(7) Uani 1 1 d D . . . .
C412 C 0.2172(2) 0.77444(18) 0.69430(17) 0.0360(8) Uani 1 1 d . . . . .
H412 H 0.2477 0.7327 0.6858 0.043 Uiso 1 1 calc R . . . .
C413 C 0.24361(19) 0.82155(18) 0.75451(17) 0.0345(7) Uani 1 1 d . . . . .
C414 C 0.19767(18) 0.88195(17) 0.76784(16) 0.0311(7) Uani 1 1 d . . . . .
H414 H 0.2157 0.9122 0.8109 0.037 Uiso 1 1 calc R . . . .
C415 C 0.1172(2) 0.73734(18) 0.58176(19) 0.0470(9) Uani 1 1 d D . . . .
C416 C 0.3219(2) 0.8091(2) 0.8065(2) 0.0456(9) Uani 1 1 d . . . . .
C417 C 0.03593(17) 1.01302(15) 0.66685(15) 0.0259(6) Uani 1 1 d . . . . .
C418 C 0.08403(17) 1.02565(15) 0.62423(15) 0.0266(6) Uani 1 1 d . . . . .
H418 H 0.1336 1.0006 0.6298 0.032 Uiso 1 1 calc R . . . .
C419 C 0.06269(17) 1.07352(15) 0.57359(15) 0.0281(6) Uani 1 1 d D . . . .
C420 C -0.00967(19) 1.11000(17) 0.56337(16) 0.0350(7) Uani 1 1 d . . . . .
H420 H -0.0250 1.1425 0.5286 0.042 Uiso 1 1 calc R . . . .
C421 C -0.05927(18) 1.09793(16) 0.60516(16) 0.0323(7) Uani 1 1 d D . . . .
C422 C -0.03650(18) 1.05070(16) 0.65587(16) 0.0293(7) Uani 1 1 d . . . . .
H422 H -0.0713 1.0437 0.6841 0.035 Uiso 1 1 calc R . . . .
C423 C 0.12102(19) 1.09025(16) 0.53417(15) 0.0386(8) Uani 1 1 d D . . . .
C424 C -0.1372(2) 1.13801(19) 0.59582(17) 0.0486(10) Uani 1 1 d D . . . .
C425 C 0.11819(17) 1.03463(16) 0.79153(15) 0.0281(7) Uani 1 1 d . . . . .
C426 C 0.07827(18) 1.08340(17) 0.82897(15) 0.0297(7) Uani 1 1 d . . . . .
H426 H 0.0238 1.0711 0.8279 0.036 Uiso 1 1 calc R . . . .
C427 C 0.11553(18) 1.14889(18) 0.86749(16) 0.0325(7) Uani 1 1 d . . . . .
C428 C 0.19563(18) 1.16827(18) 0.87191(16) 0.0324(7) Uani 1 1 d . . . . .
H428 H 0.2215 1.2127 0.8986 0.039 Uiso 1 1 calc R . . . .
C429 C 0.23686(18) 1.12048(18) 0.83593(16) 0.0321(7) Uani 1 1 d . . . . .
C430 C 0.19848(18) 1.05601(17) 0.79698(16) 0.0301(7) Uani 1 1 d . . . . .
H430 H 0.2282 1.0248 0.7728 0.036 Uiso 1 1 calc R . . . .
C431 C 0.0676(2) 1.20192(19) 0.90045(18) 0.0391(8) Uani 1 1 d . . . . .
C432 C 0.32210(19) 1.13895(19) 0.83697(18) 0.0386(8) Uani 1 1 d . . . . .
B400 B 0.0687(2) 0.96752(19) 0.73448(18) 0.0289(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N10 2.233(3) . ?
Cu1 C18 1.905(3) . ?
Cu1 C24 1.906(3) . ?
N10 C11 1.344(4) . ?
N10 C15 1.338(4) . ?
N17 C16 1.468(4) . ?
N17 C18 1.357(4) . ?
N17 C21 1.383(4) . ?
N19 C18 1.353(4) . ?
N19 C20 1.387(4) . ?
N19 C28 1.460(4) . ?
N23 C22 1.468(4) . ?
N23 C24 1.354(4) . ?
N23 C27 1.381(4) . ?
N25 C24 1.351(4) . ?
N25 C26 1.382(4) . ?
N25 C39 1.469(4) . ?
C11 C12 1.380(5) . ?
C11 C16 1.515(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(5) . ?
C15 C22 1.521(5) . ?
C16 H16E 0.9900 . ?
C16 H16F 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.331(5) . ?
C21 H21 0.9500 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C26 H26 0.9500 . ?
C26 C27 1.337(5) . ?
C27 H27 0.9500 . ?
C28 H28E 0.9900 . ?
C28 H28F 0.9900 . ?
C28 C29 1.512(5) . ?
C29 H29E 0.9900 . ?
C29 H29F 0.9900 . ?
C29 C30 1.534(5) . ?
C30 H30E 0.9900 . ?
C30 H30F 0.9900 . ?
C30 C31 1.533(5) . ?
C31 H31E 0.9900 . ?
C31 H31F 0.9900 . ?
C31 C32 1.522(5) . ?
C32 H32E 0.9900 . ?
C32 H32F 0.9900 . ?
C32 C33 1.523(5) . ?
C33 H33E 0.9900 . ?
C33 H33F 0.9900 . ?
C33 C34 1.515(6) . ?
C34 H34E 0.9900 . ?
C34 H34F 0.9900 . ?
C34 C35 1.523(7) . ?
C35 H35E 0.9900 . ?
C35 H35F 0.9900 . ?
C35 C36 1.521(7) . ?
C36 H36E 0.9900 . ?
C36 H36F 0.9900 . ?
C36 C37 1.514(5) . ?
C37 H37E 0.9900 . ?
C37 H37F 0.9900 . ?
C37 C38 1.525(6) . ?
C38 H38E 0.9900 . ?
C38 H38F 0.9900 . ?
C38 C39 1.513(5) . ?
C39 H39E 0.9900 . ?
C39 H39F 0.9900 . ?
Cu1A N10A 2.120(4) . ?
Cu1A C18A 1.903(7) . ?
Cu1A C24A 1.942(5) . ?
Cu1B N10A 2.414(6) . ?
Cu1B C18B 1.898(11) . ?
Cu1B C24A 1.869(7) . ?
N10A C11A 1.350(5) . ?
N10A C15A 1.346(5) . ?
N17A C16A 1.440(8) . ?
N17A C18A 1.348(5) . ?
N17A C21A 1.381(6) . ?
N17B C16A 1.516(12) . ?
N17B C18B 1.359(7) . ?
N17B C21B 1.384(7) . ?
N19A C18A 1.353(5) . ?
N19A C20A 1.383(5) . ?
N19A C28A 1.475(6) . ?
N19B C18B 1.354(7) . ?
N19B C20B 1.385(7) . ?
N19B C28B 1.468(7) . ?
N23A C22A 1.458(5) . ?
N23A C24A 1.359(5) . ?
N23A C27A 1.383(4) . ?
N25A C24A 1.350(5) . ?
N25A C26A 1.378(5) . ?
N25A C39A 1.468(5) . ?
C11A C12A 1.366(6) . ?
C11A C16A 1.514(5) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.389(6) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.374(6) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.381(6) . ?
C15A C22A 1.516(5) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.336(6) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.335(8) . ?
C21A H21A 0.9500 . ?
C21B H21B 0.9500 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.329(6) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.520(6) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.490(7) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.455(5) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.484(6) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.325(5) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.372(6) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.420(6) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.477(6) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.494(6) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.512(7) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.506(6) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.472(6) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.496(6) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.479(6) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.498(6) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.494(7) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.508(5) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.491(6) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.504(6) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.500(7) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.505(6) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39A 1.491(7) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
F101 C207 1.331(4) . ?
F102 C207 1.331(4) . ?
F103 C207 1.316(4) . ?
F104 C208 1.296(5) . ?
F105 C208 1.288(4) . ?
F106 C208 1.354(5) . ?
F107 C215 1.327(4) . ?
F108 C215 1.321(4) . ?
F109 C215 1.341(4) . ?
F110 C216 1.330(4) . ?
F111 C216 1.331(4) . ?
F112 C216 1.332(4) . ?
F113 C223 1.333(4) . ?
F114 C223 1.326(4) . ?
F115 C223 1.330(4) . ?
F116 C224 1.288(4) . ?
F117 C224 1.372(4) . ?
F118 C224 1.290(4) . ?
F119 C231 1.351(4) . ?
F120 C231 1.330(4) . ?
F121 C231 1.338(3) . ?
F122 C232 1.344(4) . ?
F123 C232 1.330(4) . ?
F124 C232 1.332(4) . ?
F204 C208 1.293(6) . ?
F205 C208 1.283(5) . ?
F206 C208 1.359(5) . ?
F216 C224 1.287(5) . ?
F217 C224 1.373(5) . ?
F218 C224 1.292(5) . ?
C201 C202 1.396(4) . ?
C201 C206 1.394(4) . ?
C201 B200 1.640(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.394(4) . ?
C203 C204 1.386(5) . ?
C203 C207 1.487(5) . ?
C204 H204 0.9500 . ?
C204 C205 1.380(5) . ?
C205 C206 1.391(4) . ?
C205 C208 1.491(5) . ?
C206 H206 0.9500 . ?
C209 C210 1.398(4) . ?
C209 C214 1.398(4) . ?
C209 B200 1.636(4) . ?
C210 H210 0.9500 . ?
C210 C211 1.384(4) . ?
C211 C212 1.380(5) . ?
C211 C215 1.499(5) . ?
C212 H212 0.9500 . ?
C212 C213 1.385(4) . ?
C213 C214 1.401(4) . ?
C213 C216 1.490(5) . ?
C214 H214 0.9500 . ?
C217 C218 1.392(4) . ?
C217 C222 1.406(4) . ?
C217 B200 1.637(4) . ?
C218 H218 0.9500 . ?
C218 C219 1.380(4) . ?
C219 C220 1.381(4) . ?
C219 C223 1.497(4) . ?
C220 H220 0.9500 . ?
C220 C221 1.386(4) . ?
C221 C222 1.382(4) . ?
C221 C224 1.494(4) . ?
C222 H222 0.9500 . ?
C225 C226 1.400(4) . ?
C225 C230 1.399(4) . ?
C225 B200 1.631(4) . ?
C226 H226 0.9500 . ?
C226 C227 1.389(4) . ?
C227 C228 1.386(4) . ?
C227 C231 1.495(4) . ?
C228 H228 0.9500 . ?
C228 C229 1.388(4) . ?
C229 C230 1.388(4) . ?
C229 C232 1.496(4) . ?
C230 H230 0.9500 . ?
F301 C407 1.328(4) . ?
F302 C407 1.324(4) . ?
F303 C407 1.337(4) . ?
F304 C408 1.328(4) . ?
F305 C408 1.348(4) . ?
F306 C408 1.326(4) . ?
F307 C415 1.318(5) . ?
F308 C415 1.345(5) . ?
F309 C415 1.366(5) . ?
F310 C416 1.312(4) . ?
F311 C416 1.312(4) . ?
F312 C416 1.327(4) . ?
F313 C423 1.340(4) . ?
F314 C423 1.325(4) . ?
F315 C423 1.315(4) . ?
F316 C424 1.321(4) . ?
F317 C424 1.364(4) . ?
F318 C424 1.308(4) . ?
F319 C431 1.335(4) . ?
F320 C431 1.337(4) . ?
F321 C431 1.323(4) . ?
F322 C432 1.328(4) . ?
F323 C432 1.346(4) . ?
F324 C432 1.347(4) . ?
F407 C415 1.327(5) . ?
F408 C415 1.323(6) . ?
F409 C415 1.370(6) . ?
F413 C423 1.328(5) . ?
F414 C423 1.340(6) . ?
F415 C423 1.306(6) . ?
F416 C424 1.333(6) . ?
F417 C424 1.366(6) . ?
F418 C424 1.281(6) . ?
C401 C402 1.399(4) . ?
C401 C406 1.403(4) . ?
C401 B400 1.638(4) . ?
C402 H402 0.9500 . ?
C402 C403 1.386(4) . ?
C403 C404 1.384(5) . ?
C403 C407 1.498(5) . ?
C404 H404 0.9500 . ?
C404 C405 1.389(4) . ?
C405 C406 1.388(4) . ?
C405 C408 1.483(5) . ?
C406 H406 0.9500 . ?
C409 C410 1.393(4) . ?
C409 C414 1.396(4) . ?
C409 B400 1.643(5) . ?
C410 H410 0.9500 . ?
C410 C411 1.393(4) . ?
C411 C412 1.392(4) . ?
C411 C415 1.474(5) . ?
C412 H412 0.9500 . ?
C412 C413 1.372(5) . ?
C413 C414 1.400(4) . ?
C413 C416 1.492(5) . ?
C414 H414 0.9500 . ?
C417 C418 1.383(4) . ?
C417 C422 1.395(4) . ?
C417 B400 1.642(4) . ?
C418 H418 0.9500 . ?
C418 C419 1.388(4) . ?
C419 C420 1.384(4) . ?
C419 C423 1.490(4) . ?
C420 H420 0.9500 . ?
C420 C421 1.387(4) . ?
C421 C422 1.383(4) . ?
C421 C424 1.500(4) . ?
C422 H422 0.9500 . ?
C425 C426 1.407(4) . ?
C425 C430 1.396(4) . ?
C425 B400 1.633(5) . ?
C426 H426 0.9500 . ?
C426 C427 1.390(4) . ?
C427 C428 1.388(4) . ?
C427 C431 1.491(5) . ?
C428 H428 0.9500 . ?
C428 C429 1.394(4) . ?
C429 C430 1.385(4) . ?
C429 C432 1.488(4) . ?
C430 H430 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 Cu1 N10 91.88(12) . . ?
C18 Cu1 C24 176.37(13) . . ?
C24 Cu1 N10 90.54(12) . . ?
C11 N10 Cu1 119.7(2) . . ?
C15 N10 Cu1 120.3(2) . . ?
C15 N10 C11 119.2(3) . . ?
C18 N17 C16 123.7(3) . . ?
C18 N17 C21 111.6(3) . . ?
C21 N17 C16 124.7(3) . . ?
C18 N19 C20 111.0(3) . . ?
C18 N19 C28 123.9(3) . . ?
C20 N19 C28 125.0(3) . . ?
C24 N23 C22 123.6(3) . . ?
C24 N23 C27 111.5(3) . . ?
C27 N23 C22 124.7(3) . . ?
C24 N25 C26 111.5(3) . . ?
C24 N25 C39 123.2(3) . . ?
C26 N25 C39 125.3(3) . . ?
N10 C11 C12 121.7(3) . . ?
N10 C11 C16 116.5(3) . . ?
C12 C11 C16 121.7(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 H14 120.8 . . ?
N10 C15 C14 122.2(3) . . ?
N10 C15 C22 117.3(3) . . ?
C14 C15 C22 120.3(3) . . ?
N17 C16 C11 114.7(3) . . ?
N17 C16 H16E 108.6 . . ?
N17 C16 H16F 108.6 . . ?
C11 C16 H16E 108.6 . . ?
C11 C16 H16F 108.6 . . ?
H16E C16 H16F 107.6 . . ?
N17 C18 Cu1 122.0(2) . . ?
N19 C18 Cu1 133.8(2) . . ?
N19 C18 N17 103.8(3) . . ?
N19 C20 H20 126.4 . . ?
C21 C20 N19 107.2(3) . . ?
C21 C20 H20 126.4 . . ?
N17 C21 H21 126.8 . . ?
C20 C21 N17 106.4(3) . . ?
C20 C21 H21 126.8 . . ?
N23 C22 C15 115.2(3) . . ?
N23 C22 H22C 108.5 . . ?
N23 C22 H22D 108.5 . . ?
C15 C22 H22C 108.5 . . ?
C15 C22 H22D 108.5 . . ?
H22C C22 H22D 107.5 . . ?
N23 C24 Cu1 121.5(2) . . ?
N25 C24 Cu1 132.9(2) . . ?
N25 C24 N23 103.7(3) . . ?
N25 C26 H26 126.7 . . ?
C27 C26 N25 106.6(3) . . ?
C27 C26 H26 126.7 . . ?
N23 C27 H27 126.7 . . ?
C26 C27 N23 106.6(3) . . ?
C26 C27 H27 126.7 . . ?
N19 C28 H28E 109.0 . . ?
N19 C28 H28F 109.0 . . ?
N19 C28 C29 113.1(3) . . ?
H28E C28 H28F 107.8 . . ?
C29 C28 H28E 109.0 . . ?
C29 C28 H28F 109.0 . . ?
C28 C29 H29E 108.4 . . ?
C28 C29 H29F 108.4 . . ?
C28 C29 C30 115.6(3) . . ?
H29E C29 H29F 107.4 . . ?
C30 C29 H29E 108.4 . . ?
C30 C29 H29F 108.4 . . ?
C29 C30 H30E 108.7 . . ?
C29 C30 H30F 108.7 . . ?
H30E C30 H30F 107.6 . . ?
C31 C30 C29 114.3(3) . . ?
C31 C30 H30E 108.7 . . ?
C31 C30 H30F 108.7 . . ?
C30 C31 H31E 108.3 . . ?
C30 C31 H31F 108.3 . . ?
H31E C31 H31F 107.4 . . ?
C32 C31 C30 115.9(3) . . ?
C32 C31 H31E 108.3 . . ?
C32 C31 H31F 108.3 . . ?
C31 C32 H32E 109.0 . . ?
C31 C32 H32F 109.0 . . ?
C31 C32 C33 113.0(3) . . ?
H32E C32 H32F 107.8 . . ?
C33 C32 H32E 109.0 . . ?
C33 C32 H32F 109.0 . . ?
C32 C33 H33E 108.7 . . ?
C32 C33 H33F 108.7 . . ?
H33E C33 H33F 107.6 . . ?
C34 C33 C32 114.2(3) . . ?
C34 C33 H33E 108.7 . . ?
C34 C33 H33F 108.7 . . ?
C33 C34 H34E 108.7 . . ?
C33 C34 H34F 108.7 . . ?
C33 C34 C35 114.4(3) . . ?
H34E C34 H34F 107.6 . . ?
C35 C34 H34E 108.7 . . ?
C35 C34 H34F 108.7 . . ?
C34 C35 H35E 108.2 . . ?
C34 C35 H35F 108.2 . . ?
H35E C35 H35F 107.3 . . ?
C36 C35 C34 116.4(4) . . ?
C36 C35 H35E 108.2 . . ?
C36 C35 H35F 108.2 . . ?
C35 C36 H36E 108.8 . . ?
C35 C36 H36F 108.8 . . ?
H36E C36 H36F 107.7 . . ?
C37 C36 C35 113.9(4) . . ?
C37 C36 H36E 108.8 . . ?
C37 C36 H36F 108.8 . . ?
C36 C37 H37E 108.6 . . ?
C36 C37 H37F 108.6 . . ?
C36 C37 C38 114.7(3) . . ?
H37E C37 H37F 107.6 . . ?
C38 C37 H37E 108.6 . . ?
C38 C37 H37F 108.6 . . ?
C37 C38 H38E 108.5 . . ?
C37 C38 H38F 108.5 . . ?
H38E C38 H38F 107.5 . . ?
C39 C38 C37 114.9(3) . . ?
C39 C38 H38E 108.5 . . ?
C39 C38 H38F 108.5 . . ?
N25 C39 C38 111.9(3) . . ?
N25 C39 H39E 109.2 . . ?
N25 C39 H39F 109.2 . . ?
C38 C39 H39E 109.2 . . ?
C38 C39 H39F 109.2 . . ?
H39E C39 H39F 107.9 . . ?
C18A Cu1A N10A 93.1(2) . . ?
C18A Cu1A C24A 173.3(3) . . ?
C24A Cu1A N10A 93.6(2) . . ?
C18B Cu1B N10A 91.2(3) . . ?
C24A Cu1B N10A 86.6(2) . . ?
C24A Cu1B C18B 174.2(4) . . ?
C11A N10A Cu1A 119.8(3) . . ?
C11A N10A Cu1B 119.2(3) . . ?
C15A N10A Cu1A 119.9(3) . . ?
C15A N10A Cu1B 121.6(3) . . ?
C15A N10A C11A 119.0(3) . . ?
C18A N17A C16A 122.0(6) . . ?
C18A N17A C21A 111.1(6) . . ?
C21A N17A C16A 126.5(5) . . ?
C18B N17B C16A 124.9(9) . . ?
C18B N17B C21B 112.4(10) . . ?
C21B N17B C16A 122.8(8) . . ?
C18A N19A C20A 111.1(5) . . ?
C18A N19A C28A 125.2(5) . . ?
C20A N19A C28A 123.6(5) . . ?
C18B N19B C20B 111.5(8) . . ?
C18B N19B C28B 123.8(8) . . ?
C20B N19B C28B 124.6(8) . . ?
C24A N23A C22A 125.7(3) . . ?
C24A N23A C27A 110.6(3) . . ?
C27A N23A C22A 123.4(3) . . ?
C24A N25A C26A 111.6(3) . . ?
C24A N25A C39A 124.8(3) . . ?
C26A N25A C39A 123.2(4) . . ?
N10A C11A C12A 122.2(4) . . ?
N10A C11A C16A 115.9(3) . . ?
C12A C11A C16A 121.8(3) . . ?
C11A C12A H12A 120.6 . . ?
C11A C12A C13A 118.9(4) . . ?
C13A C12A H12A 120.6 . . ?
C12A C13A H13A 120.4 . . ?
C14A C13A C12A 119.1(5) . . ?
C14A C13A H13A 120.4 . . ?
C13A C14A H14A 120.3 . . ?
C13A C14A C15A 119.5(4) . . ?
C15A C14A H14A 120.3 . . ?
N10A C15A C14A 121.3(4) . . ?
N10A C15A C22A 118.5(4) . . ?
C14A C15A C22A 120.0(4) . . ?
N17A C16A C11A 111.1(4) . . ?
N17A C16A H16A 109.4 . . ?
N17A C16A H16B 109.4 . . ?
N17B C16A H16C 107.7 . . ?
N17B C16A H16D 107.7 . . ?
C11A C16A N17B 118.3(5) . . ?
C11A C16A H16A 109.4 . . ?
C11A C16A H16B 109.4 . . ?
C11A C16A H16C 107.7 . . ?
C11A C16A H16D 107.7 . . ?
H16A C16A H16B 108.0 . . ?
H16C C16A H16D 107.1 . . ?
N17A C18A Cu1A 120.6(5) . . ?
N17A C18A N19A 104.3(6) . . ?
N19A C18A Cu1A 134.4(5) . . ?
N17B C18B Cu1B 122.7(7) . . ?
N19B C18B Cu1B 132.8(7) . . ?
N19B C18B N17B 103.0(9) . . ?
N19A C20A H20A 126.7 . . ?
C21A C20A N19A 106.5(6) . . ?
C21A C20A H20A 126.7 . . ?
N19B C20B H20B 126.4 . . ?
C21B C20B N19B 107.3(9) . . ?
C21B C20B H20B 126.4 . . ?
N17A C21A H21A 126.5 . . ?
C20A C21A N17A 107.0(7) . . ?
C20A C21A H21A 126.5 . . ?
N17B C21B H21B 127.1 . . ?
C20B C21B N17B 105.8(10) . . ?
C20B C21B H21B 127.1 . . ?
N23A C22A C15A 118.1(3) . . ?
N23A C22A H22A 107.8 . . ?
N23A C22A H22B 107.8 . . ?
C15A C22A H22A 107.8 . . ?
C15A C22A H22B 107.8 . . ?
H22A C22A H22B 107.1 . . ?
N23A C24A Cu1A 118.0(3) . . ?
N23A C24A Cu1B 129.1(3) . . ?
N25A C24A Cu1A 137.9(3) . . ?
N25A C24A Cu1B 126.4(3) . . ?
N25A C24A N23A 103.9(3) . . ?
N25A C26A H26A 126.7 . . ?
C27A C26A N25A 106.5(3) . . ?
C27A C26A H26A 126.7 . . ?
N23A C27A H27A 126.3 . . ?
C26A C27A N23A 107.3(3) . . ?
C26A C27A H27A 126.3 . . ?
N19A C28A H28A 109.3 . . ?
N19A C28A H28B 109.3 . . ?
N19A C28A C29A 111.7(5) . . ?
H28A C28A H28B 107.9 . . ?
C29A C28A H28A 109.3 . . ?
C29A C28A H28B 109.3 . . ?
N19B C28B H28C 110.1 . . ?
N19B C28B H28D 110.1 . . ?
N19B C28B C29B 108.2(7) . . ?
H28C C28B H28D 108.4 . . ?
C29B C28B H28C 110.1 . . ?
C29B C28B H28D 110.1 . . ?
C28A C29A H29A 108.7 . . ?
C28A C29A H29B 108.7 . . ?
H29A C29A H29B 107.6 . . ?
C30A C29A C28A 114.1(5) . . ?
C30A C29A H29A 108.7 . . ?
C30A C29A H29B 108.7 . . ?
C28B C29B H29C 108.5 . . ?
C28B C29B H29D 108.5 . . ?
H29C C29B H29D 107.5 . . ?
C30B C29B C28B 115.3(7) . . ?
C30B C29B H29C 108.5 . . ?
C30B C29B H29D 108.5 . . ?
C29A C30A H30A 101.5 . . ?
C29A C30A H30B 101.5 . . ?
H30A C30A H30B 104.6 . . ?
C31A C30A C29A 141.9(6) . . ?
C31A C30A H30A 101.5 . . ?
C31A C30A H30B 101.5 . . ?
C29B C30B H30C 106.5 . . ?
C29B C30B H30D 106.5 . . ?
H30C C30B H30D 106.5 . . ?
C31B C30B C29B 123.3(7) . . ?
C31B C30B H30C 106.5 . . ?
C31B C30B H30D 106.5 . . ?
C30A C31A H31A 100.8 . . ?
C30A C31A H31B 100.8 . . ?
C30A C31A C32A 144.4(6) . . ?
H31A C31A H31B 104.4 . . ?
C32A C31A H31A 100.8 . . ?
C32A C31A H31B 100.8 . . ?
C30B C31B H31C 105.8 . . ?
C30B C31B H31D 105.8 . . ?
C30B C31B C32B 126.0(7) . . ?
H31C C31B H31D 106.2 . . ?
C32B C31B H31C 105.8 . . ?
C32B C31B H31D 105.8 . . ?
C31A C32A H32A 106.6 . . ?
C31A C32A H32B 106.6 . . ?
C31A C32A C33A 123.0(5) . . ?
H32A C32A H32B 106.5 . . ?
C33A C32A H32A 106.6 . . ?
C33A C32A H32B 106.6 . . ?
C31B C32B H32C 108.9 . . ?
C31B C32B H32D 108.9 . . ?
C31B C32B C33B 113.4(6) . . ?
H32C C32B H32D 107.7 . . ?
C33B C32B H32C 108.9 . . ?
C33B C32B H32D 108.9 . . ?
C32A C33A H33A 108.3 . . ?
C32A C33A H33B 108.3 . . ?
C32A C33A C34A 116.1(5) . . ?
H33A C33A H33B 107.4 . . ?
C34A C33A H33A 108.3 . . ?
C34A C33A H33B 108.3 . . ?
C32B C33B H33C 108.3 . . ?
C32B C33B H33D 108.3 . . ?
H33C C33B H33D 107.4 . . ?
C34B C33B C32B 115.8(6) . . ?
C34B C33B H33C 108.3 . . ?
C34B C33B H33D 108.3 . . ?
C33A C34A H34A 108.3 . . ?
C33A C34A H34B 108.3 . . ?
H34A C34A H34B 107.4 . . ?
C35A C34A C33A 115.8(5) . . ?
C35A C34A H34A 108.3 . . ?
C35A C34A H34B 108.3 . . ?
C33B C34B H34C 107.6 . . ?
C33B C34B H34D 107.6 . . ?
C33B C34B C35B 119.0(6) . . ?
H34C C34B H34D 107.0 . . ?
C35B C34B H34C 107.6 . . ?
C35B C34B H34D 107.6 . . ?
C34A C35A H35A 107.9 . . ?
C34A C35A H35B 107.9 . . ?
C34A C35A C36A 117.6(5) . . ?
H35A C35A H35B 107.2 . . ?
C36A C35A H35A 107.9 . . ?
C36A C35A H35B 107.9 . . ?
C34B C35B H35C 107.5 . . ?
C34B C35B H35D 107.5 . . ?
C34B C35B C36B 119.3(7) . . ?
H35C C35B H35D 107.0 . . ?
C36B C35B H35C 107.5 . . ?
C36B C35B H35D 107.5 . . ?
C35A C36A H36A 108.3 . . ?
C35A C36A H36B 108.3 . . ?
C35A C36A C37A 115.9(5) . . ?
H36A C36A H36B 107.4 . . ?
C37A C36A H36A 108.3 . . ?
C37A C36A H36B 108.3 . . ?
C35B C36B H36C 108.3 . . ?
C35B C36B H36D 108.3 . . ?
H36C C36B H36D 107.4 . . ?
C37B C36B C35B 116.0(6) . . ?
C37B C36B H36C 108.3 . . ?
C37B C36B H36D 108.3 . . ?
C36A C37A H37A 108.5 . . ?
C36A C37A H37B 108.5 . . ?
H37A C37A H37B 107.5 . . ?
C38A C37A C36A 115.1(4) . . ?
C38A C37A H37A 108.5 . . ?
C38A C37A H37B 108.5 . . ?
C36B C37B H37C 108.3 . . ?
C36B C37B H37D 108.3 . . ?
C36B C37B C38B 116.0(6) . . ?
H37C C37B H37D 107.4 . . ?
C38B C37B H37C 108.3 . . ?
C38B C37B H37D 108.3 . . ?
C37A C38A H38A 108.4 . . ?
C37A C38A H38B 108.4 . . ?
C37A C38A C39A 115.7(5) . . ?
H38A C38A H38B 107.4 . . ?
C39A C38A H38A 108.4 . . ?
C39A C38A H38B 108.4 . . ?
C37B C38B H38C 108.3 . . ?
C37B C38B H38D 108.3 . . ?
H38C C38B H38D 107.4 . . ?
C39A C38B C37B 115.9(7) . . ?
C39A C38B H38C 108.3 . . ?
C39A C38B H38D 108.3 . . ?
N25A C39A C38A 110.6(5) . . ?
N25A C39A C38B 114.8(7) . . ?
N25A C39A H39A 109.5 . . ?
N25A C39A H39B 109.5 . . ?
N25A C39A H39C 108.6 . . ?
N25A C39A H39D 108.6 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
C38B C39A H39C 108.6 . . ?
C38B C39A H39D 108.6 . . ?
H39A C39A H39B 108.1 . . ?
H39C C39A H39D 107.6 . . ?
C202 C201 B200 123.2(3) . . ?
C206 C201 C202 115.8(3) . . ?
C206 C201 B200 120.6(3) . . ?
C201 C202 H202 118.9 . . ?
C203 C202 C201 122.2(3) . . ?
C203 C202 H202 118.9 . . ?
C202 C203 C207 119.6(3) . . ?
C204 C203 C202 120.5(3) . . ?
C204 C203 C207 119.9(3) . . ?
C203 C204 H204 120.8 . . ?
C205 C204 C203 118.3(3) . . ?
C205 C204 H204 120.8 . . ?
C204 C205 C206 120.8(3) . . ?
C204 C205 C208 119.2(3) . . ?
C206 C205 C208 120.0(3) . . ?
C201 C206 H206 118.8 . . ?
C205 C206 C201 122.3(3) . . ?
C205 C206 H206 118.8 . . ?
F101 C207 C203 113.1(3) . . ?
F102 C207 F101 105.3(3) . . ?
F102 C207 C203 112.7(3) . . ?
F103 C207 F101 105.8(3) . . ?
F103 C207 F102 107.0(3) . . ?
F103 C207 C203 112.4(3) . . ?
F104 C208 F106 103.1(4) . . ?
F104 C208 C205 113.6(4) . . ?
F105 C208 F104 109.6(4) . . ?
F105 C208 F106 103.0(4) . . ?
F105 C208 C205 115.4(4) . . ?
F106 C208 C205 110.9(3) . . ?
F204 C208 F206 103.0(5) . . ?
F204 C208 C205 114.4(4) . . ?
F205 C208 F204 108.7(5) . . ?
F205 C208 F206 103.5(5) . . ?
F205 C208 C205 116.3(4) . . ?
F206 C208 C205 109.5(4) . . ?
C210 C209 C214 116.1(3) . . ?
C210 C209 B200 120.3(3) . . ?
C214 C209 B200 123.2(3) . . ?
C209 C210 H210 119.0 . . ?
C211 C210 C209 122.0(3) . . ?
C211 C210 H210 119.0 . . ?
C210 C211 C215 119.1(3) . . ?
C212 C211 C210 121.1(3) . . ?
C212 C211 C215 119.8(3) . . ?
C211 C212 H212 120.7 . . ?
C211 C212 C213 118.7(3) . . ?
C213 C212 H212 120.7 . . ?
C212 C213 C214 120.0(3) . . ?
C212 C213 C216 119.9(3) . . ?
C214 C213 C216 120.1(3) . . ?
C209 C214 C213 122.1(3) . . ?
C209 C214 H214 118.9 . . ?
C213 C214 H214 118.9 . . ?
F107 C215 F109 104.9(3) . . ?
F107 C215 C211 112.7(3) . . ?
F108 C215 F107 107.1(3) . . ?
F108 C215 F109 106.9(3) . . ?
F108 C215 C211 113.5(3) . . ?
F109 C215 C211 111.2(3) . . ?
F110 C216 F111 106.1(3) . . ?
F110 C216 F112 106.3(3) . . ?
F110 C216 C213 113.1(3) . . ?
F111 C216 F112 105.8(3) . . ?
F111 C216 C213 111.9(3) . . ?
F112 C216 C213 113.1(3) . . ?
C218 C217 C222 114.9(3) . . ?
C218 C217 B200 121.0(3) . . ?
C222 C217 B200 123.5(3) . . ?
C217 C218 H218 118.4 . . ?
C219 C218 C217 123.2(3) . . ?
C219 C218 H218 118.4 . . ?
C218 C219 C220 120.6(3) . . ?
C218 C219 C223 118.7(3) . . ?
C220 C219 C223 120.7(3) . . ?
C219 C220 H220 121.0 . . ?
C219 C220 C221 117.9(3) . . ?
C221 C220 H220 121.0 . . ?
C220 C221 C224 118.8(3) . . ?
C222 C221 C220 120.9(3) . . ?
C222 C221 C224 120.3(3) . . ?
C217 C222 H222 118.8 . . ?
C221 C222 C217 122.4(3) . . ?
C221 C222 H222 118.8 . . ?
F113 C223 C219 111.5(3) . . ?
F114 C223 F113 106.7(3) . . ?
F114 C223 F115 106.1(3) . . ?
F114 C223 C219 113.3(3) . . ?
F115 C223 F113 105.9(3) . . ?
F115 C223 C219 112.8(3) . . ?
F116 C224 F117 103.2(4) . . ?
F116 C224 F118 110.7(4) . . ?
F116 C224 C221 114.6(3) . . ?
F117 C224 C221 109.0(3) . . ?
F118 C224 F117 103.3(4) . . ?
F118 C224 C221 114.7(3) . . ?
F216 C224 F217 103.3(5) . . ?
F216 C224 F218 109.4(5) . . ?
F216 C224 C221 114.5(4) . . ?
F217 C224 C221 109.9(3) . . ?
F218 C224 F217 102.7(4) . . ?
F218 C224 C221 115.7(4) . . ?
C226 C225 B200 121.8(2) . . ?
C230 C225 C226 115.3(3) . . ?
C230 C225 B200 122.0(2) . . ?
C225 C226 H226 118.7 . . ?
C227 C226 C225 122.5(3) . . ?
C227 C226 H226 118.7 . . ?
C226 C227 C231 118.1(3) . . ?
C228 C227 C226 120.9(3) . . ?
C228 C227 C231 121.0(3) . . ?
C227 C228 H228 121.1 . . ?
C227 C228 C229 117.8(3) . . ?
C229 C228 H228 121.1 . . ?
C228 C229 C232 119.1(3) . . ?
C230 C229 C228 120.8(3) . . ?
C230 C229 C232 120.0(3) . . ?
C225 C230 H230 118.7 . . ?
C229 C230 C225 122.7(3) . . ?
C229 C230 H230 118.7 . . ?
F119 C231 C227 111.5(3) . . ?
F120 C231 F119 106.3(2) . . ?
F120 C231 F121 107.0(3) . . ?
F120 C231 C227 113.7(3) . . ?
F121 C231 F119 105.4(2) . . ?
F121 C231 C227 112.4(2) . . ?
F122 C232 C229 111.6(3) . . ?
F123 C232 F122 106.1(3) . . ?
F123 C232 F124 106.4(3) . . ?
F123 C232 C229 113.4(2) . . ?
F124 C232 F122 105.8(3) . . ?
F124 C232 C229 113.1(3) . . ?
C209 B200 C201 104.2(2) . . ?
C209 B200 C217 112.8(2) . . ?
C217 B200 C201 110.6(2) . . ?
C225 B200 C201 113.7(2) . . ?
C225 B200 C209 114.5(2) . . ?
C225 B200 C217 101.3(2) . . ?
C402 C401 C406 115.7(3) . . ?
C402 C401 B400 123.1(3) . . ?
C406 C401 B400 120.9(3) . . ?
C401 C402 H402 118.8 . . ?
C403 C402 C401 122.4(3) . . ?
C403 C402 H402 118.8 . . ?
C402 C403 C407 119.4(3) . . ?
C404 C403 C402 120.7(3) . . ?
C404 C403 C407 119.9(3) . . ?
C403 C404 H404 120.7 . . ?
C403 C404 C405 118.6(3) . . ?
C405 C404 H404 120.7 . . ?
C404 C405 C408 120.9(3) . . ?
C406 C405 C404 120.3(3) . . ?
C406 C405 C408 118.7(3) . . ?
C401 C406 H406 118.8 . . ?
C405 C406 C401 122.3(3) . . ?
C405 C406 H406 118.8 . . ?
F301 C407 F303 105.8(3) . . ?
F301 C407 C403 113.0(3) . . ?
F302 C407 F301 106.6(3) . . ?
F302 C407 F303 106.5(3) . . ?
F302 C407 C403 112.0(3) . . ?
F303 C407 C403 112.5(3) . . ?
F304 C408 F305 104.5(3) . . ?
F304 C408 C405 114.0(3) . . ?
F305 C408 C405 111.4(3) . . ?
F306 C408 F304 107.5(3) . . ?
F306 C408 F305 105.4(3) . . ?
F306 C408 C405 113.3(3) . . ?
C410 C409 C414 115.8(3) . . ?
C410 C409 B400 120.3(3) . . ?
C414 C409 B400 123.7(3) . . ?
C409 C410 H410 118.6 . . ?
C411 C410 C409 122.8(3) . . ?
C411 C410 H410 118.6 . . ?
C410 C411 C415 121.9(3) . . ?
C412 C411 C410 119.8(3) . . ?
C412 C411 C415 118.3(3) . . ?
C411 C412 H412 120.5 . . ?
C413 C412 C411 118.9(3) . . ?
C413 C412 H412 120.5 . . ?
C412 C413 C414 120.5(3) . . ?
C412 C413 C416 120.3(3) . . ?
C414 C413 C416 119.2(3) . . ?
C409 C414 C413 122.1(3) . . ?
C409 C414 H414 119.0 . . ?
C413 C414 H414 119.0 . . ?
F307 C415 F308 106.6(4) . . ?
F307 C415 F309 106.2(4) . . ?
F307 C415 C411 115.8(4) . . ?
F308 C415 F309 102.9(4) . . ?
F308 C415 C411 112.7(4) . . ?
F309 C415 C411 111.7(3) . . ?
F407 C415 F409 104.2(5) . . ?
F407 C415 C411 114.4(5) . . ?
F408 C415 F407 107.8(5) . . ?
F408 C415 F409 104.3(5) . . ?
F408 C415 C411 114.7(5) . . ?
F409 C415 C411 110.5(5) . . ?
F310 C416 F312 105.7(3) . . ?
F310 C416 C413 113.3(3) . . ?
F311 C416 F310 106.5(3) . . ?
F311 C416 F312 105.8(3) . . ?
F311 C416 C413 112.2(3) . . ?
F312 C416 C413 112.8(3) . . ?
C418 C417 C422 116.3(3) . . ?
C418 C417 B400 121.8(3) . . ?
C422 C417 B400 121.2(3) . . ?
C417 C418 H418 118.7 . . ?
C417 C418 C419 122.5(3) . . ?
C419 C418 H418 118.7 . . ?
C418 C419 C423 119.7(3) . . ?
C420 C419 C418 120.2(3) . . ?
C420 C419 C423 119.9(3) . . ?
C419 C420 H420 120.8 . . ?
C419 C420 C421 118.4(3) . . ?
C421 C420 H420 120.8 . . ?
C420 C421 C424 119.3(3) . . ?
C422 C421 C420 120.5(3) . . ?
C422 C421 C424 120.2(3) . . ?
C417 C422 H422 119.0 . . ?
C421 C422 C417 122.1(3) . . ?
C421 C422 H422 119.0 . . ?
F313 C423 C419 112.5(3) . . ?
F314 C423 F313 104.4(4) . . ?
F314 C423 C419 111.7(3) . . ?
F315 C423 F313 105.6(4) . . ?
F315 C423 F314 107.8(4) . . ?
F315 C423 C419 114.2(3) . . ?
F413 C423 F414 104.4(5) . . ?
F413 C423 C419 111.8(4) . . ?
F414 C423 C419 111.5(5) . . ?
F415 C423 F413 107.3(5) . . ?
F415 C423 F414 106.1(5) . . ?
F415 C423 C419 115.0(5) . . ?
F316 C424 F317 104.2(4) . . ?
F316 C424 C421 114.1(3) . . ?
F317 C424 C421 109.6(3) . . ?
F318 C424 F316 109.9(4) . . ?
F318 C424 F317 103.9(3) . . ?
F318 C424 C421 114.1(3) . . ?
F416 C424 F417 101.5(5) . . ?
F416 C424 C421 112.2(5) . . ?
F417 C424 C421 108.7(4) . . ?
F418 C424 F416 109.6(5) . . ?
F418 C424 F417 107.5(6) . . ?
F418 C424 C421 116.1(5) . . ?
C426 C425 B400 121.7(3) . . ?
C430 C425 C426 115.1(3) . . ?
C430 C425 B400 122.2(3) . . ?
C425 C426 H426 118.8 . . ?
C427 C426 C425 122.5(3) . . ?
C427 C426 H426 118.8 . . ?
C426 C427 C431 119.9(3) . . ?
C428 C427 C426 120.8(3) . . ?
C428 C427 C431 119.1(3) . . ?
C427 C428 H428 121.1 . . ?
C427 C428 C429 117.9(3) . . ?
C429 C428 H428 121.1 . . ?
C428 C429 C432 120.6(3) . . ?
C430 C429 C428 120.6(3) . . ?
C430 C429 C432 118.8(3) . . ?
C425 C430 H430 118.4 . . ?
C429 C430 C425 123.1(3) . . ?
C429 C430 H430 118.4 . . ?
F319 C431 F320 105.1(3) . . ?
F319 C431 C427 113.0(3) . . ?
F320 C431 C427 113.0(3) . . ?
F321 C431 F319 106.4(3) . . ?
F321 C431 F320 106.2(3) . . ?
F321 C431 C427 112.5(3) . . ?
F322 C432 F323 106.8(3) . . ?
F322 C432 F324 106.7(3) . . ?
F322 C432 C429 114.1(3) . . ?
F323 C432 F324 104.8(3) . . ?
F323 C432 C429 112.1(3) . . ?
F324 C432 C429 111.7(3) . . ?
C401 B400 C409 104.9(2) . . ?
C401 B400 C417 112.4(2) . . ?
C417 B400 C409 111.9(2) . . ?
C425 B400 C401 114.2(3) . . ?
C425 B400 C409 113.5(3) . . ?
C425 B400 C417 100.2(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_0197abc15s
_database_code_depnum_ccdc_archive 'CCDC 1470497'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;

#====================================================================
# [NiCl(CNCm12)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0197abc15s          
; 
PROBLEM: Main Residue  Disorder ............ Percentage =          7 Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

# End Validation Reply Form 
#--------------------------------------------------------------------

_audit_creation_date             2016-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C25 H35 Cl N5 Ni, C32 H12 B F24'
_chemical_formula_sum            'C57 H47 B Cl F24 N5 Ni'
_chemical_formula_weight         1362.96
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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                   9.7990(4)
_cell_length_b                   14.7487(6)
_cell_length_c                   21.7093(12)
_cell_angle_alpha                101.223(4)
_cell_angle_beta                 99.989(4)
_cell_angle_gamma                101.393(3)
_cell_volume                     2942.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6744
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.5910
_cell_measurement_theta_min      3.4830
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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    1.538
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1380
_exptl_crystal_recrystallization_method 
;
Crystals grown from a mixture of toluene, pentane, cyclohexane and 
diethyl ether at 293 K
;
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.1528
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13369
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.682
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         3.233
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6093
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00   1.00   1.00   55.00    --  -23.00 -37.00   0.00   98
  2  ω    -96.00   7.00   1.00   55.00    --  -23.00 -65.00 133.25  103
  3  ω    -95.00   5.00   1.00   55.00    --  -23.00 -57.00-150.00  100
  4  ω    -64.00  57.00   1.00   55.00    --  -23.00  19.00  30.00  121
  5  ω    -87.00 -13.00   1.00   55.00    --  -23.00 -64.00  79.98   74
  6  ω      5.00  97.00   1.00   55.00    --   24.25  65.00   2.24   92
  7  ω     -5.00  21.00   1.00   55.00    --   24.25 -37.00   0.00   26
  8  ω     13.00  40.00   1.00   55.00    --   24.25  65.00 121.76   27
  9  ω    -45.00  54.00   1.00   55.00    --   24.25 -63.00-128.97   99
 10  ω     10.00  45.00   1.00   55.00    --   24.25  65.00  76.69   35
 11  ω     -3.00  23.00   1.00   55.00    --   24.25  65.00 167.65   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0139241000
_diffrn_orient_matrix_UB_12      -0.0116432000
_diffrn_orient_matrix_UB_13      0.0288662000
_diffrn_orient_matrix_UB_21      -0.0445838000
_diffrn_orient_matrix_UB_22      -0.0445617000
_diffrn_orient_matrix_UB_23      -0.0180265000
_diffrn_orient_matrix_UB_31      0.0595732000
_diffrn_orient_matrix_UB_32      -0.0207071000
_diffrn_orient_matrix_UB_33      0.0028187000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10675
_reflns_number_total             13369
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         13369
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.099
_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)+(0.0420P)²+8.6773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1479
_refine_special_details          .
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5228(10) 0.4772(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F7A \\sim F8
\\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim F11 \\sim F12 \\sim F13 \\sim F14
\\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim F19 \\sim F19A \\sim F20 \\sim
F20A \\sim F21 \\sim F21A \\sim F22 \\sim F23 \\sim F24: within 2A with sigma
of 0.007 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq,
Uanis(F9A) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq,
Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19)
\\sim Ueq, Uanis(F19A) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F20A) \\sim Ueq,
Uanis(F21) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23)
\\sim Ueq, Uanis(F24) \\sim Ueq: with sigma of 0.007 and sigma for terminal
atoms of 0.02
5. Others
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Fixed Sof: F19(0.5) F19A(0.5) F20(0.5) F20A(0.5) F21(0.5) F21A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C22(H22A,H22B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C20(H20), C21(H21), C26(H26), C27(H27),
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ni1 Ni 0.66327(8) 0.40527(5) 0.32195(4) 0.02571(18) Uani 1 1 d . . . . .
Cl2 Cl 0.71957(19) 0.46892(11) 0.42334(7) 0.0406(4) Uani 1 1 d . . . . .
N10 N 0.6158(5) 0.3477(3) 0.2309(2) 0.0272(11) Uani 1 1 d . . . . .
N17 N 0.6930(5) 0.2164(3) 0.3026(2) 0.0344(12) Uani 1 1 d . . . . .
N19 N 0.5709(5) 0.2328(4) 0.3744(2) 0.0343(12) Uani 1 1 d . . . . .
N23 N 0.5780(5) 0.5388(3) 0.2570(2) 0.0267(11) Uani 1 1 d . . . . .
N25 N 0.7726(5) 0.6139(3) 0.3240(2) 0.0284(10) Uani 1 1 d . . . . .
C11 C 0.6736(7) 0.2773(4) 0.2064(3) 0.0353(15) Uani 1 1 d . . . . .
C12 C 0.6462(7) 0.2372(5) 0.1414(3) 0.0411(16) Uani 1 1 d . . . . .
H12 H 0.6890 0.1876 0.1256 0.049 Uiso 1 1 calc R . . . .
C13 C 0.5556(8) 0.2701(5) 0.0995(3) 0.0497(19) Uani 1 1 d . . . . .
H13 H 0.5355 0.2436 0.0544 0.060 Uiso 1 1 calc R . . . .
C14 C 0.4951(7) 0.3415(5) 0.1241(3) 0.0382(15) Uani 1 1 d . . . . .
H14 H 0.4327 0.3649 0.0959 0.046 Uiso 1 1 calc R . . . .
C15 C 0.5250(6) 0.3793(4) 0.1898(3) 0.0290(13) Uani 1 1 d . . . . .
C16 C 0.7680(7) 0.2409(4) 0.2540(3) 0.0382(16) Uani 1 1 d . . . . .
H16A H 0.7942 0.1841 0.2312 0.046 Uiso 1 1 calc R . . . .
H16B H 0.8568 0.2906 0.2747 0.046 Uiso 1 1 calc R . . . .
C18 C 0.6368(6) 0.2811(4) 0.3370(3) 0.0302(14) Uani 1 1 d . . . . .
C20 C 0.5854(7) 0.1407(4) 0.3639(3) 0.0425(17) Uani 1 1 d . . . . .
H20 H 0.5480 0.0936 0.3848 0.051 Uiso 1 1 calc R . . . .
C21 C 0.6624(7) 0.1294(4) 0.3186(3) 0.0368(15) Uani 1 1 d . . . . .
H21 H 0.6901 0.0734 0.3012 0.044 Uiso 1 1 calc R . . . .
C22 C 0.4641(7) 0.4584(4) 0.2195(3) 0.0347(15) Uani 1 1 d . . . . .
H22A H 0.4049 0.4784 0.1853 0.042 Uiso 1 1 calc R . . . .
H22B H 0.4023 0.4356 0.2476 0.042 Uiso 1 1 calc R . . . .
C24 C 0.6808(6) 0.5276(4) 0.3023(2) 0.0274(14) Uani 1 1 d . . . . .
C26 C 0.7228(7) 0.6783(4) 0.2923(3) 0.0372(16) Uani 1 1 d . . . . .
H26 H 0.7669 0.7439 0.2992 0.045 Uiso 1 1 calc R . . . .
C27 C 0.6010(7) 0.6305(4) 0.2502(3) 0.0384(16) Uani 1 1 d . . . . .
H27 H 0.5424 0.6554 0.2214 0.046 Uiso 1 1 calc R . . . .
C28 C 0.4955(7) 0.2715(5) 0.4230(3) 0.0372(15) Uani 1 1 d . . . . .
H28A H 0.4066 0.2239 0.4204 0.045 Uiso 1 1 calc R . . . .
H28B H 0.4687 0.3293 0.4133 0.045 Uiso 1 1 calc R . . . .
C29 C 0.5863(7) 0.2963(5) 0.4909(3) 0.0351(15) Uani 1 1 d . . . . .
H29A H 0.6824 0.3340 0.4916 0.042 Uiso 1 1 calc R . . . .
H29B H 0.5977 0.2368 0.5037 0.042 Uiso 1 1 calc R . . . .
C30 C 0.5208(7) 0.3528(5) 0.5394(3) 0.0447(18) Uani 1 1 d . . . . .
H30A H 0.5029 0.4096 0.5245 0.054 Uiso 1 1 calc R . . . .
H30B H 0.4273 0.3131 0.5402 0.054 Uiso 1 1 calc R . . . .
C31 C 0.6113(9) 0.3849(6) 0.6070(3) 0.060(2) Uani 1 1 d . . . . .
H31A H 0.6265 0.3278 0.6222 0.072 Uiso 1 1 calc R . . . .
H31B H 0.5576 0.4172 0.6353 0.072 Uiso 1 1 calc R . . . .
C32 C 0.7564(8) 0.4517(6) 0.6147(3) 0.055(2) Uani 1 1 d . . . . .
H32A H 0.8116 0.4611 0.6591 0.067 Uiso 1 1 calc R . . . .
H32B H 0.8086 0.4205 0.5850 0.067 Uiso 1 1 calc R . . . .
C33 C 0.7518(8) 0.5490(5) 0.6017(3) 0.051(2) Uani 1 1 d . . . . .
H33A H 0.6770 0.5403 0.5625 0.062 Uiso 1 1 calc R . . . .
H33B H 0.7237 0.5871 0.6381 0.062 Uiso 1 1 calc R . . . .
C34 C 0.8904(8) 0.6044(5) 0.5927(3) 0.055(2) Uani 1 1 d . . . . .
H34A H 0.9174 0.5671 0.5557 0.066 Uiso 1 1 calc R . . . .
H34B H 0.9657 0.6119 0.6315 0.066 Uiso 1 1 calc R . . . .
C35 C 0.8863(8) 0.7021(5) 0.5813(3) 0.056(2) Uani 1 1 d . . . . .
H35A H 0.8820 0.7439 0.6222 0.067 Uiso 1 1 calc R . . . .
H35B H 0.7970 0.6961 0.5498 0.067 Uiso 1 1 calc R . . . .
C36 C 1.0105(8) 0.7509(6) 0.5570(3) 0.055(2) Uani 1 1 d . . . . .
H36A H 1.1001 0.7552 0.5878 0.066 Uiso 1 1 calc R . . . .
H36B H 1.0024 0.8167 0.5569 0.066 Uiso 1 1 calc R . . . .
C37 C 1.0220(7) 0.7023(5) 0.4899(3) 0.0415(17) Uani 1 1 d . . . . .
H37A H 1.1081 0.7381 0.4795 0.050 Uiso 1 1 calc R . . . .
H37B H 1.0342 0.6373 0.4902 0.050 Uiso 1 1 calc R . . . .
C38 C 0.8920(6) 0.6957(4) 0.4376(3) 0.0324(14) Uani 1 1 d . . . . .
H38A H 0.8044 0.6647 0.4495 0.039 Uiso 1 1 calc R . . . .
H38B H 0.8848 0.7605 0.4339 0.039 Uiso 1 1 calc R . . . .
C39 C 0.9040(6) 0.6386(4) 0.3733(3) 0.0311(14) Uani 1 1 d . . . . .
H39A H 0.9811 0.6760 0.3580 0.037 Uiso 1 1 calc R . . . .
H39B H 0.9312 0.5794 0.3796 0.037 Uiso 1 1 calc R . . . .
F1 F 0.0949(5) 1.0296(3) 0.3917(3) 0.0786(16) Uani 1 1 d . U . . .
F2 F -0.0293(4) 0.8880(3) 0.35693(19) 0.0570(11) Uani 1 1 d . U . . .
F3 F 0.1079(4) 0.9301(4) 0.45035(18) 0.0674(13) Uani 1 1 d . U . . .
F4 F 0.6956(5) 0.9724(3) 0.4142(2) 0.0798(15) Uani 1 1 d . U . . .
F5 F 0.5935(4) 0.9009(3) 0.47584(16) 0.0533(11) Uani 1 1 d . U . . .
F6 F 0.6460(5) 0.8226(3) 0.39475(19) 0.0710(15) Uani 1 1 d . U . . .
F7 F 0.1618(12) 1.0699(7) -0.0232(3) 0.103(3) Uani 0.703(9) 1 d D U P A 1
F7A F 0.347(2) 0.9844(16) -0.0170(6) 0.093(5) Uani 0.297(9) 1 d D U P A 2
F8 F 0.3787(9) 1.0697(8) -0.0043(3) 0.120(4) Uani 0.703(9) 1 d D U P A 1
F8A F 0.1293(15) 0.9782(16) -0.0341(5) 0.105(6) Uani 0.297(9) 1 d D U P A 2
F9 F 0.2249(12) 0.9410(4) -0.0320(3) 0.085(3) Uani 0.703(9) 1 d D U P A 1
F9A F 0.277(3) 1.1104(7) -0.0092(5) 0.068(5) Uani 0.297(9) 1 d D U P A 2
F10 F 0.1647(8) 1.2598(4) 0.1871(3) 0.113(2) Uani 1 1 d . U . . .
F11 F 0.3016(5) 1.2392(3) 0.2644(2) 0.0817(16) Uani 1 1 d . U . . .
F12 F 0.0864(5) 1.1708(3) 0.2444(3) 0.0843(17) Uani 1 1 d . U . . .
F13 F -0.0250(5) 0.5546(3) 0.2408(2) 0.0685(13) Uani 1 1 d . U . . .
F14 F 0.1042(6) 0.4857(3) 0.1901(3) 0.0813(16) Uani 1 1 d . U . . .
F15 F -0.1154(6) 0.4559(3) 0.1503(2) 0.102(2) Uani 1 1 d . U . . .
F16 F -0.1730(5) 0.7167(3) -0.0199(2) 0.0732(15) Uani 1 1 d . U . . .
F17 F 0.0107(5) 0.6812(4) -0.04693(19) 0.0907(18) Uani 1 1 d . U . . .
F18 F -0.1623(4) 0.5716(3) -0.04332(17) 0.0542(11) Uani 1 1 d . U . . .
F19 F 0.4428(8) 0.5522(4) 0.0863(4) 0.041(2) Uani 0.5 1 d D U P B 1
F19A F 0.6230(8) 0.6140(5) 0.0285(4) 0.046(2) Uani 0.5 1 d D U P B 2
F20 F 0.4733(13) 0.6047(6) 0.0053(3) 0.081(4) Uani 0.5 1 d D U P B 1
F20A F 0.5191(12) 0.5503(5) 0.0936(4) 0.073(4) Uani 0.5 1 d D U P B 2
F21 F 0.6503(7) 0.5915(6) 0.0733(6) 0.096(4) Uani 0.5 1 d D U P B 1
F21A F 0.4038(7) 0.5935(6) 0.0177(3) 0.062(3) Uani 0.5 1 d D U P B 2
F22 F 0.9240(4) 0.9187(3) 0.1583(2) 0.0512(11) Uani 1 1 d . U . . .
F23 F 0.8049(4) 1.0254(2) 0.16305(18) 0.0437(9) Uani 1 1 d . U . . .
F24 F 0.8602(4) 0.9711(3) 0.24510(18) 0.0559(11) Uani 1 1 d . U . . .
C201 C 0.3130(6) 0.8752(4) 0.2650(2) 0.0239(12) Uani 1 1 d . . . . .
C202 C 0.2024(6) 0.8944(4) 0.2953(3) 0.0234(12) Uani 1 1 d . . . . .
H202 H 0.1137 0.8942 0.2693 0.028 Uiso 1 1 calc R . . . .
C203 C 0.2185(6) 0.9138(4) 0.3622(3) 0.0296(14) Uani 1 1 d . . . . .
C204 C 0.3451(6) 0.9138(4) 0.4019(3) 0.0307(14) Uani 1 1 d . . . . .
H204 H 0.3563 0.9267 0.4474 0.037 Uiso 1 1 calc R . . . .
C205 C 0.4546(6) 0.8943(4) 0.3734(3) 0.0300(13) Uani 1 1 d . . . . .
C206 C 0.4383(6) 0.8760(4) 0.3069(2) 0.0251(12) Uani 1 1 d . . . . .
H206 H 0.5166 0.8633 0.2892 0.030 Uiso 1 1 calc R . . . .
C207 C 0.0988(7) 0.9407(5) 0.3904(3) 0.0372(15) Uani 1 1 d . . . . .
C208 C 0.5961(7) 0.8968(4) 0.4136(3) 0.0361(15) Uani 1 1 d . . . . .
C209 C 0.2712(6) 0.9525(4) 0.1621(3) 0.0231(12) Uani 1 1 d . . . . .
C210 C 0.2794(6) 0.9566(4) 0.0992(3) 0.0269(13) Uani 1 1 d . . . . .
H210 H 0.3045 0.9056 0.0731 0.032 Uiso 1 1 calc R . . . .
C211 C 0.2529(6) 1.0313(4) 0.0729(3) 0.0351(15) Uani 1 1 d D . . . .
C212 C 0.2227(7) 1.1098(4) 0.1104(3) 0.0387(15) Uani 1 1 d . . . . .
H212 H 0.2041 1.1614 0.0928 0.046 Uiso 1 1 calc R . . . .
C213 C 0.2207(6) 1.1101(4) 0.1734(3) 0.0279(13) Uani 1 1 d . . . . .
C214 C 0.2444(6) 1.0338(4) 0.1992(3) 0.0251(12) Uani 1 1 d . . . . .
H214 H 0.2425 1.0367 0.2432 0.030 Uiso 1 1 calc R . . . .
C215 C 0.2534(7) 1.0269(4) 0.0042(3) 0.056(2) Uani 1 1 d D . . . .
C216 C 0.1922(7) 1.1937(4) 0.2165(3) 0.0378(16) Uani 1 1 d . . . . .
C217 C 0.1510(5) 0.7665(4) 0.1528(3) 0.0212(12) Uani 1 1 d . . . . .
C218 C 0.1172(6) 0.6903(4) 0.1813(3) 0.0299(13) Uani 1 1 d . . . . .
H218 H 0.1628 0.6965 0.2248 0.036 Uiso 1 1 calc R . . . .
C219 C 0.0189(6) 0.6053(4) 0.1483(3) 0.0289(13) Uani 1 1 d . . . . .
C220 C -0.0476(6) 0.5927(4) 0.0845(3) 0.0308(14) Uani 1 1 d . . . . .
H220 H -0.1107 0.5338 0.0612 0.037 Uiso 1 1 calc R . . . .
C221 C -0.0202(6) 0.6676(4) 0.0556(3) 0.0291(14) Uani 1 1 d . . . . .
C222 C 0.0749(6) 0.7524(4) 0.0894(3) 0.0273(13) Uani 1 1 d . . . . .
H222 H 0.0891 0.8036 0.0687 0.033 Uiso 1 1 calc R . . . .
C223 C -0.0063(8) 0.5262(5) 0.1815(3) 0.0477(18) Uani 1 1 d . . . . .
C224 C -0.0866(7) 0.6585(5) -0.0133(3) 0.0436(17) Uani 1 1 d . . . . .
C225 C 0.4273(6) 0.8266(4) 0.1627(2) 0.0236(12) Uani 1 1 d . . . . .
C226 C 0.4237(6) 0.7366(4) 0.1254(3) 0.0250(12) Uani 1 1 d . . . . .
H226 H 0.3369 0.6888 0.1133 0.030 Uiso 1 1 calc R . . . .
C227 C 0.5435(6) 0.7157(4) 0.1058(2) 0.0277(13) Uani 1 1 d D . . . .
C228 C 0.6726(6) 0.7811(4) 0.1229(3) 0.0261(13) Uani 1 1 d . . . . .
H228 H 0.7542 0.7656 0.1095 0.031 Uiso 1 1 calc R . . . .
C229 C 0.6807(6) 0.8706(4) 0.1602(2) 0.0240(12) Uani 1 1 d . . . . .
C230 C 0.5594(6) 0.8925(4) 0.1779(2) 0.0229(12) Uani 1 1 d . . . . .
H230 H 0.5663 0.9554 0.2014 0.027 Uiso 1 1 calc R . . . .
C231 C 0.5267(5) 0.6182(4) 0.0652(3) 0.0406(16) Uani 1 1 d D . . . .
C232 C 0.8166(6) 0.9449(4) 0.1808(3) 0.0316(14) Uani 1 1 d . . . . .
B200 B 0.2895(7) 0.8559(4) 0.1867(3) 0.0227(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl2 2.1449(16) . ?
Ni1 N10 1.928(5) . ?
Ni1 C18 1.898(6) . ?
Ni1 C24 1.916(6) . ?
N10 C11 1.343(7) . ?
N10 C15 1.362(7) . ?
N17 C16 1.448(8) . ?
N17 C18 1.357(7) . ?
N17 C21 1.383(7) . ?
N19 C18 1.345(7) . ?
N19 C20 1.374(7) . ?
N19 C28 1.479(7) . ?
N23 C22 1.449(7) . ?
N23 C24 1.339(7) . ?
N23 C27 1.368(7) . ?
N25 C24 1.349(7) . ?
N25 C26 1.390(7) . ?
N25 C39 1.456(7) . ?
C11 C12 1.376(8) . ?
C11 C16 1.513(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(7) . ?
C15 C22 1.500(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.344(9) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C27 1.340(9) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.523(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.509(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.524(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.522(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.505(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.516(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.516(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.527(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.526(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.519(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
F1 C207 1.315(7) . ?
F2 C207 1.337(7) . ?
F3 C207 1.330(7) . ?
F4 C208 1.324(7) . ?
F5 C208 1.346(7) . ?
F6 C208 1.307(7) . ?
F7 C215 1.321(6) . ?
F7A C215 1.308(7) . ?
F8 C215 1.325(7) . ?
F8A C215 1.327(8) . ?
F9 C215 1.303(6) . ?
F9A C215 1.305(7) . ?
F10 C216 1.310(8) . ?
F11 C216 1.319(7) . ?
F12 C216 1.310(8) . ?
F13 C223 1.329(7) . ?
F14 C223 1.339(8) . ?
F15 C223 1.310(8) . ?
F16 C224 1.330(7) . ?
F17 C224 1.328(8) . ?
F18 C224 1.322(7) . ?
F19 C231 1.350(6) . ?
F19A C231 1.340(6) . ?
F20 C231 1.276(6) . ?
F20A C231 1.271(6) . ?
F21 C231 1.341(6) . ?
F21A C231 1.377(7) . ?
F22 C232 1.327(6) . ?
F23 C232 1.338(7) . ?
F24 C232 1.341(6) . ?
C201 C202 1.408(7) . ?
C201 C206 1.393(7) . ?
C201 B200 1.635(7) . ?
C202 H202 0.9500 . ?
C202 C203 1.400(7) . ?
C203 C204 1.383(8) . ?
C203 C207 1.499(8) . ?
C204 H204 0.9500 . ?
C204 C205 1.379(8) . ?
C205 C206 1.389(8) . ?
C205 C208 1.495(8) . ?
C206 H206 0.9500 . ?
C209 C210 1.394(7) . ?
C209 C214 1.407(7) . ?
C209 B200 1.645(8) . ?
C210 H210 0.9500 . ?
C210 C211 1.383(7) . ?
C211 C212 1.393(8) . ?
C211 C215 1.483(9) . ?
C212 H212 0.9500 . ?
C212 C213 1.371(8) . ?
C213 C214 1.392(8) . ?
C213 C216 1.501(8) . ?
C214 H214 0.9500 . ?
C217 C218 1.397(8) . ?
C217 C222 1.401(7) . ?
C217 B200 1.640(8) . ?
C218 H218 0.9500 . ?
C218 C219 1.395(8) . ?
C219 C220 1.384(8) . ?
C219 C223 1.489(9) . ?
C220 H220 0.9500 . ?
C220 C221 1.376(8) . ?
C221 C222 1.385(8) . ?
C221 C224 1.493(8) . ?
C222 H222 0.9500 . ?
C225 C226 1.404(7) . ?
C225 C230 1.401(7) . ?
C225 B200 1.634(8) . ?
C226 H226 0.9500 . ?
C226 C227 1.386(7) . ?
C227 C228 1.373(7) . ?
C227 C231 1.494(8) . ?
C228 H228 0.9500 . ?
C228 C229 1.387(7) . ?
C229 C230 1.388(7) . ?
C229 C232 1.483(8) . ?
C230 H230 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Ni1 Cl2 179.06(15) . . ?
C18 Ni1 Cl2 91.47(17) . . ?
C18 Ni1 N10 88.3(2) . . ?
C18 Ni1 C24 176.6(3) . . ?
C24 Ni1 Cl2 91.38(16) . . ?
C24 Ni1 N10 88.8(2) . . ?
C11 N10 Ni1 120.9(4) . . ?
C11 N10 C15 118.6(5) . . ?
C15 N10 Ni1 120.5(4) . . ?
C18 N17 C16 120.5(5) . . ?
C18 N17 C21 111.5(5) . . ?
C21 N17 C16 127.9(5) . . ?
C18 N19 C20 111.4(5) . . ?
C18 N19 C28 126.3(5) . . ?
C20 N19 C28 122.3(5) . . ?
C24 N23 C22 120.9(5) . . ?
C24 N23 C27 111.8(5) . . ?
C27 N23 C22 127.3(5) . . ?
C24 N25 C26 109.7(5) . . ?
C24 N25 C39 126.4(5) . . ?
C26 N25 C39 123.9(5) . . ?
N10 C11 C12 122.4(6) . . ?
N10 C11 C16 116.9(5) . . ?
C12 C11 C16 120.7(5) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.1(6) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.9(6) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
N10 C15 C14 121.0(5) . . ?
N10 C15 C22 116.4(5) . . ?
C14 C15 C22 122.5(5) . . ?
N17 C16 C11 109.7(5) . . ?
N17 C16 H16A 109.7 . . ?
N17 C16 H16B 109.7 . . ?
C11 C16 H16A 109.7 . . ?
C11 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N17 C18 Ni1 118.8(4) . . ?
N19 C18 Ni1 137.2(4) . . ?
N19 C18 N17 104.0(5) . . ?
N19 C20 H20 126.3 . . ?
C21 C20 N19 107.4(6) . . ?
C21 C20 H20 126.3 . . ?
N17 C21 H21 127.1 . . ?
C20 C21 N17 105.7(5) . . ?
C20 C21 H21 127.1 . . ?
N23 C22 C15 110.2(5) . . ?
N23 C22 H22A 109.6 . . ?
N23 C22 H22B 109.6 . . ?
C15 C22 H22A 109.6 . . ?
C15 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N23 C24 Ni1 118.2(4) . . ?
N23 C24 N25 105.1(5) . . ?
N25 C24 Ni1 136.7(4) . . ?
N25 C26 H26 126.4 . . ?
C27 C26 N25 107.3(6) . . ?
C27 C26 H26 126.4 . . ?
N23 C27 H27 126.9 . . ?
C26 C27 N23 106.2(5) . . ?
C26 C27 H27 126.9 . . ?
N19 C28 H28A 109.2 . . ?
N19 C28 H28B 109.2 . . ?
N19 C28 C29 112.2(5) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C28 C29 C30 112.1(5) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C29 114.4(5) . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
C30 C31 C32 115.3(6) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 C31 115.2(6) . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C32 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.5(6) . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C33 C34 C35 114.4(6) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 108.3 . . ?
C34 C35 H35B 108.3 . . ?
C34 C35 C36 116.0(6) . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C35 C36 H36A 108.4 . . ?
C35 C36 H36B 108.4 . . ?
C35 C36 C37 115.4(6) . . ?
H36A C36 H36B 107.5 . . ?
C37 C36 H36A 108.4 . . ?
C37 C36 H36B 108.4 . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 C36 113.2(5) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 C37 110.5(5) . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
N25 C39 C38 113.5(4) . . ?
N25 C39 H39A 108.9 . . ?
N25 C39 H39B 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C202 C201 B200 120.2(5) . . ?
C206 C201 C202 114.6(5) . . ?
C206 C201 B200 125.2(5) . . ?
C201 C202 H202 118.8 . . ?
C203 C202 C201 122.4(5) . . ?
C203 C202 H202 118.8 . . ?
C202 C203 C207 118.7(5) . . ?
C204 C203 C202 120.9(5) . . ?
C204 C203 C207 120.4(5) . . ?
C203 C204 H204 121.1 . . ?
C205 C204 C203 117.8(5) . . ?
C205 C204 H204 121.1 . . ?
C204 C205 C206 121.0(5) . . ?
C204 C205 C208 120.5(5) . . ?
C206 C205 C208 118.4(5) . . ?
C201 C206 H206 118.4 . . ?
C205 C206 C201 123.3(5) . . ?
C205 C206 H206 118.4 . . ?
F1 C207 F2 105.9(5) . . ?
F1 C207 F3 107.3(5) . . ?
F1 C207 C203 112.1(5) . . ?
F2 C207 C203 112.6(5) . . ?
F3 C207 F2 106.1(5) . . ?
F3 C207 C203 112.4(5) . . ?
F4 C208 F5 105.2(5) . . ?
F4 C208 C205 112.3(5) . . ?
F5 C208 C205 113.1(5) . . ?
F6 C208 F4 106.3(6) . . ?
F6 C208 F5 105.4(5) . . ?
F6 C208 C205 113.9(5) . . ?
C210 C209 C214 115.0(5) . . ?
C210 C209 B200 119.5(4) . . ?
C214 C209 B200 125.5(5) . . ?
C209 C210 H210 118.4 . . ?
C211 C210 C209 123.2(5) . . ?
C211 C210 H210 118.4 . . ?
C210 C211 C212 120.4(6) . . ?
C210 C211 C215 119.8(5) . . ?
C212 C211 C215 119.8(5) . . ?
C211 C212 H212 121.1 . . ?
C213 C212 C211 117.9(5) . . ?
C213 C212 H212 121.1 . . ?
C212 C213 C214 121.5(5) . . ?
C212 C213 C216 120.3(5) . . ?
C214 C213 C216 118.2(5) . . ?
C209 C214 H214 119.1 . . ?
C213 C214 C209 121.9(5) . . ?
C213 C214 H214 119.1 . . ?
F7 C215 F8 104.6(6) . . ?
F7 C215 C211 113.2(5) . . ?
F7A C215 F8A 104.5(7) . . ?
F7A C215 C211 114.1(6) . . ?
F8 C215 C211 112.6(5) . . ?
F8A C215 C211 111.9(7) . . ?
F9 C215 F7 106.1(6) . . ?
F9 C215 F8 105.0(6) . . ?
F9 C215 C211 114.5(5) . . ?
F9A C215 F7A 106.4(7) . . ?
F9A C215 F8A 105.6(7) . . ?
F9A C215 C211 113.5(6) . . ?
F10 C216 F11 103.9(6) . . ?
F10 C216 C213 113.6(6) . . ?
F11 C216 C213 113.3(5) . . ?
F12 C216 F10 106.9(6) . . ?
F12 C216 F11 104.6(6) . . ?
F12 C216 C213 113.7(6) . . ?
C218 C217 C222 114.9(5) . . ?
C218 C217 B200 121.3(5) . . ?
C222 C217 B200 122.9(5) . . ?
C217 C218 H218 118.8 . . ?
C219 C218 C217 122.4(5) . . ?
C219 C218 H218 118.8 . . ?
C218 C219 C223 118.8(5) . . ?
C220 C219 C218 120.5(5) . . ?
C220 C219 C223 120.6(6) . . ?
C219 C220 H220 120.7 . . ?
C221 C220 C219 118.5(6) . . ?
C221 C220 H220 120.7 . . ?
C220 C221 C222 120.4(5) . . ?
C220 C221 C224 121.3(5) . . ?
C222 C221 C224 118.3(6) . . ?
C217 C222 H222 118.4 . . ?
C221 C222 C217 123.1(5) . . ?
C221 C222 H222 118.4 . . ?
F13 C223 F14 103.7(6) . . ?
F13 C223 C219 113.1(6) . . ?
F14 C223 C219 113.1(6) . . ?
F15 C223 F13 107.6(6) . . ?
F15 C223 F14 104.8(6) . . ?
F15 C223 C219 113.7(6) . . ?
F16 C224 C221 112.2(5) . . ?
F17 C224 F16 105.5(6) . . ?
F17 C224 C221 111.9(5) . . ?
F18 C224 F16 106.8(5) . . ?
F18 C224 F17 106.4(6) . . ?
F18 C224 C221 113.6(6) . . ?
C226 C225 B200 124.0(5) . . ?
C230 C225 C226 115.1(5) . . ?
C230 C225 B200 120.8(4) . . ?
C225 C226 H226 119.2 . . ?
C227 C226 C225 121.7(5) . . ?
C227 C226 H226 119.2 . . ?
C226 C227 C231 117.1(5) . . ?
C228 C227 C226 121.8(5) . . ?
C228 C227 C231 121.1(4) . . ?
C227 C228 H228 120.9 . . ?
C227 C228 C229 118.2(5) . . ?
C229 C228 H228 120.9 . . ?
C228 C229 C230 119.9(5) . . ?
C228 C229 C232 121.3(5) . . ?
C230 C229 C232 118.8(5) . . ?
C225 C230 H230 118.4 . . ?
C229 C230 C225 123.2(5) . . ?
C229 C230 H230 118.4 . . ?
F19 C231 C227 110.9(5) . . ?
F19A C231 F21A 99.5(5) . . ?
F19A C231 C227 113.2(5) . . ?
F20 C231 F19 106.1(6) . . ?
F20 C231 F21 109.8(6) . . ?
F20 C231 C227 116.4(5) . . ?
F20A C231 F19A 109.6(6) . . ?
F20A C231 F21A 105.5(6) . . ?
F20A C231 C227 117.1(6) . . ?
F21 C231 F19 101.6(5) . . ?
F21 C231 C227 111.0(5) . . ?
F21A C231 C227 110.3(5) . . ?
F22 C232 F23 106.4(5) . . ?
F22 C232 F24 106.5(5) . . ?
F22 C232 C229 114.1(5) . . ?
F23 C232 F24 104.7(5) . . ?
F23 C232 C229 112.7(5) . . ?
F24 C232 C229 111.7(5) . . ?
C201 B200 C209 111.0(4) . . ?
C201 B200 C217 109.5(5) . . ?
C217 B200 C209 111.5(4) . . ?
C225 B200 C201 111.0(4) . . ?
C225 B200 C209 106.6(4) . . ?
C225 B200 C217 107.1(4) . . ?

_shelx_SHELXL_version_number     2014/7
_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 2.660
_oxdiff_exptl_absorpt_empirical_full_min 0.335
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5228(10)
2 0.4772(10)

_twin_special_details            
;
Component 2 rotated by -179.9906° 
 around [-0.00 0.00 1.00] (reciprocal) or [0.42 0.30 0.86] (direct)
;
