# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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_sar282mm
_database_code_depnum_ccdc_archive 'CCDC 954946'
_audit_update_record             
;
2013-08-07 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H30 B2 F8 N6'
_chemical_formula_weight         576.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.995(4)
_cell_length_b                   8.874(3)
_cell_length_c                   11.389(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.646(7)
_cell_angle_gamma                90.00
_cell_volume                     1312.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1633
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      25.06

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9409
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.06
_reflns_number_total             2301
_reflns_number_gt                1633
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1101P)²+1.0674P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2301
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1892
_refine_ls_wR_factor_gt          0.1608
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F2 F 0.16888(14) 0.9137(2) 0.13421(16) 0.0216(5) Uani 1 1 d . . .
F1 F 0.15018(16) 0.7913(2) 0.30727(17) 0.0299(6) Uani 1 1 d . . .
F3 F 0.16474(16) 1.0466(2) 0.30568(17) 0.0282(5) Uani 1 1 d . . .
F4 F 0.02008(15) 0.9336(3) 0.23260(18) 0.0314(6) Uani 1 1 d . . .
N5 N 0.20246(19) 0.4891(3) 0.1089(2) 0.0159(6) Uani 1 1 d . . .
N1 N 0.08727(19) 0.3445(3) 0.0469(2) 0.0144(6) Uani 1 1 d . . .
N3 N 0.1799(2) 0.3445(3) 0.0960(2) 0.0173(6) Uani 1 1 d . . .
C5 C 0.3014(2) 0.5277(4) 0.1636(3) 0.0172(7) Uani 1 1 d . . .
C1 C 0.1267(2) 0.5796(4) 0.0690(3) 0.0163(7) Uani 1 1 d . . .
H1 H 0.1261 0.6844 0.0695 0.020 Uiso 1 1 calc R . .
C29 C 0.0388(2) 0.1987(4) 0.0237(3) 0.0200(8) Uani 1 1 d . . .
H29A H 0.0845 0.1196 0.0495 0.030 Uiso 1 1 calc R . .
H29C H 0.0243 0.1885 -0.0590 0.030 Uiso 1 1 calc R . .
H29B H -0.0242 0.1922 0.0654 0.030 Uiso 1 1 calc R . .
C11 C 0.3519(3) 0.6383(5) -0.0313(3) 0.0286(9) Uani 1 1 d . . .
H11C H 0.2823 0.6111 -0.0525 0.043 Uiso 1 1 calc R . .
H11A H 0.3983 0.5857 -0.0810 0.043 Uiso 1 1 calc R . .
H11B H 0.3607 0.7449 -0.0409 0.043 Uiso 1 1 calc R . .
C10 C 0.3183(2) 0.4906(4) 0.2802(3) 0.0177(7) Uani 1 1 d . . .
C3 C 0.0503(2) 0.4861(4) 0.0273(3) 0.0140(7) Uani 1 1 d . . .
C8 C 0.4925(3) 0.5852(4) 0.2625(3) 0.0218(8) Uani 1 1 d . . .
C7 C 0.4698(3) 0.6244(4) 0.1470(3) 0.0237(8) Uani 1 1 d . . .
H7 H 0.5202 0.6711 0.1035 0.028 Uiso 1 1 calc R . .
C9 C 0.4154(2) 0.5195(4) 0.3274(3) 0.0198(8) Uani 1 1 d . . .
H8 H 0.4297 0.4941 0.4054 0.024 Uiso 1 1 calc R . .
C6 C 0.3743(2) 0.5963(4) 0.0941(3) 0.0207(8) Uani 1 1 d . . .
C13 C 0.2358(3) 0.4238(4) 0.3537(3) 0.0236(8) Uani 1 1 d . . .
H13A H 0.2628 0.4063 0.4319 0.035 Uiso 1 1 calc R . .
H13B H 0.2132 0.3300 0.3197 0.035 Uiso 1 1 calc R . .
H13C H 0.1788 0.4922 0.3565 0.035 Uiso 1 1 calc R . .
C12 C 0.5973(3) 0.6130(5) 0.3177(3) 0.0302(9) Uani 1 1 d . . .
H12C H 0.5983 0.5791 0.3977 0.045 Uiso 1 1 calc R . .
H12A H 0.6123 0.7189 0.3155 0.045 Uiso 1 1 calc R . .
H12B H 0.6481 0.5589 0.2749 0.045 Uiso 1 1 calc R . .
B1 B 0.1263(3) 0.9217(4) 0.2463(3) 0.0200(8) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
F2 B1 1.408(4) . ?
F1 B1 1.380(4) . ?
F3 B1 1.384(4) . ?
F4 B1 1.388(4) . ?
N5 N3 1.324(4) . ?
N5 C1 1.340(4) . ?
N5 C5 1.454(4) . ?
N1 N3 1.313(4) . ?
N1 C3 1.362(4) . ?
N1 C29 1.459(4) . ?
C5 C10 1.380(5) . ?
C5 C6 1.392(5) . ?
C1 C3 1.369(5) . ?
C11 C6 1.497(5) . ?
C10 C9 1.382(4) . ?
C10 C13 1.500(5) . ?
C3 C3 1.452(6) 3_565 ?
C8 C7 1.385(5) . ?
C8 C9 1.390(5) . ?
C8 C12 1.503(5) . ?
C7 C6 1.386(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 N5 C1 112.7(3) . . ?
N3 N5 C5 117.8(2) . . ?
C1 N5 C5 129.5(3) . . ?
N3 N1 C3 112.6(3) . . ?
N3 N1 C29 117.6(3) . . ?
C3 N1 C29 129.8(3) . . ?
N1 N3 N5 104.2(2) . . ?
C10 C5 C6 124.1(3) . . ?
C10 C5 N5 118.0(3) . . ?
C6 C5 N5 117.9(3) . . ?
N5 C1 C3 105.8(3) . . ?
C5 C10 C9 116.6(3) . . ?
C5 C10 C13 122.4(3) . . ?
C9 C10 C13 121.0(3) . . ?
N1 C3 C1 104.7(3) . . ?
N1 C3 C3 122.4(4) . 3_565 ?
C1 C3 C3 132.9(4) . 3_565 ?
C7 C8 C9 118.2(3) . . ?
C7 C8 C12 121.4(3) . . ?
C9 C8 C12 120.3(3) . . ?
C8 C7 C6 122.1(3) . . ?
C10 C9 C8 122.4(3) . . ?
C7 C6 C5 116.5(3) . . ?
C7 C6 C11 121.1(3) . . ?
C5 C6 C11 122.3(3) . . ?
F1 B1 F3 110.7(3) . . ?
F1 B1 F4 109.2(3) . . ?
F3 B1 F4 109.7(3) . . ?
F1 B1 F2 109.0(3) . . ?
F3 B1 F2 109.7(3) . . ?
F4 B1 F2 108.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_sar263m
_database_code_depnum_ccdc_archive 'CCDC 954947'
_audit_update_record             
;
2013-08-07 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C123 H166 B4 Cl6 Cu4 F16 N24'
_chemical_formula_weight         2794.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4(3)2(1)2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+1/4'
'-y+1/2, x+1/2, z+3/4'

_cell_length_a                   13.5432(14)
_cell_length_b                   13.5432(14)
_cell_length_c                   41.646(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7639(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5893
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      25.06

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2908
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61580
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.06
_reflns_number_total             6766
_reflns_number_gt                5893
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0972P)²+42.1019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_number_reflns         6766
_refine_ls_number_parameters     437
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2475
_refine_ls_wR_factor_gt          0.2381
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.69773(6) 0.69773(6) 0.0000 0.0347(3) Uani 1 2 d S . .
Cu2 Cu 0.54724(6) 0.54724(6) 0.0000 0.0408(4) Uani 1 2 d S . .
N5 N 0.6149(5) 0.8683(5) 0.0334(2) 0.0517(19) Uani 1 1 d . . .
F4 F 0.2253(6) 0.7457(5) 0.08001(14) 0.094(2) Uani 1 1 d . . .
N6 N 0.5314(5) 0.4744(5) 0.06440(19) 0.0544(19) Uani 1 1 d . . .
F1 F 0.2537(7) 0.7283(8) 0.13274(17) 0.115(3) Uani 1 1 d . . .
C1 C 0.6293(6) 0.7683(5) 0.0326(2) 0.0390(18) Uani 1 1 d . . .
C17 C 0.5126(7) 0.3723(6) 0.0556(3) 0.058(3) Uani 1 1 d . B .
C2 C 0.5394(6) 0.5534(6) 0.0445(2) 0.047(2) Uani 1 1 d . D .
C5 C 0.6677(6) 0.9429(5) 0.0150(2) 0.048(2) Uani 1 1 d . . .
N3 N 0.5575(8) 0.8993(6) 0.0566(3) 0.076(3) Uani 1 1 d . . .
N2 N 0.5556(8) 0.5905(8) 0.0965(2) 0.087(4) Uani 1 1 d . . .
C6 C 0.7538(7) 0.9816(6) 0.0292(2) 0.052(2) Uani 1 1 d . C .
F2 F 0.3323(6) 0.6262(5) 0.0985(3) 0.126(3) Uani 1 1 d . A 1
C19 C 0.4123(7) 0.3397(7) 0.0582(3) 0.059(3) Uani 1 1 d . B 1
C9 C 0.6859(7) 1.0444(6) -0.0306(2) 0.055(2) Uani 1 1 d . C 1
H9 H 0.6641 1.0648 -0.0507 0.066 Uiso 1 1 calc R C 1
C4 C 0.5551(8) 0.6314(7) 0.0662(2) 0.056(2) Uani 1 1 d . D 1
C3 C 0.5706(7) 0.7351(6) 0.0574(3) 0.054(2) Uani 1 1 d . D 1
C8 C 0.7697(7) 1.0861(7) -0.0178(3) 0.060(3) Uani 1 1 d . C 1
H8 H 0.8027 1.1355 -0.0290 0.073 Uiso 1 1 calc R C 1
C7 C 0.8052(7) 1.0543(7) 0.0118(2) 0.055(2) Uani 1 1 d . C 1
H7 H 0.8630 1.0812 0.0201 0.066 Uiso 1 1 calc R C 1
N1 N 0.5315(7) 0.8170(7) 0.0716(3) 0.081(3) Uani 1 1 d . D 1
C10 C 0.6332(7) 0.9728(6) -0.0143(3) 0.056(2) Uani 1 1 d . C 1
F3 F 0.1655(7) 0.6167(7) 0.1061(3) 0.132(3) Uani 1 1 d . A 1
C26 C 0.6930(8) 0.3498(7) 0.0409(3) 0.077(4) Uani 1 1 d . B 1
H26 H 0.6948 0.4187 0.0480 0.093 Uiso 1 1 calc R B 1
C22 C 0.5893(7) 0.3152(7) 0.0454(3) 0.075(4) Uani 1 1 d . B 1
C028 C 0.4718(8) 0.1790(7) 0.0405(3) 0.074(3) Uani 1 1 d . B 1
H028 H 0.4584 0.1135 0.0354 0.089 Uiso 1 1 calc R B 1
C15 C 0.5759(8) 0.8642(8) -0.0585(3) 0.072(3) Uani 1 1 d . C 1
H15A H 0.6226 0.8160 -0.0511 0.107 Uiso 1 1 calc R C 1
H15B H 0.6064 0.9055 -0.0744 0.107 Uiso 1 1 calc R C 1
H15C H 0.5200 0.8312 -0.0678 0.107 Uiso 1 1 calc R C 1
N4 N 0.5407(8) 0.4950(7) 0.0958(2) 0.092(4) Uani 1 1 d . D 1
C16 C 0.4678(9) 1.0047(9) -0.0393(4) 0.108(6) Uani 1 1 d . C 1
H16A H 0.4504 1.0421 -0.0206 0.162 Uiso 1 1 calc R C 1
H16B H 0.4099 0.9737 -0.0479 0.162 Uiso 1 1 calc R C 1
H16C H 0.4957 1.0481 -0.0552 0.162 Uiso 1 1 calc R C 1
C14 C 0.5422(8) 0.9272(6) -0.0304(3) 0.061(3) Uani 1 1 d . C 1
H14 H 0.5109 0.8831 -0.0148 0.073 Uiso 1 1 calc R C 1
C20 C 0.3983(8) 0.2397(7) 0.0503(3) 0.071(3) Uani 1 1 d . B 1
H20 H 0.3349 0.2138 0.0519 0.085 Uiso 1 1 calc R B 1
C11 C 0.7974(7) 0.9422(7) 0.0604(2) 0.057(2) Uani 1 1 d . C 1
H11 H 0.7448 0.9048 0.0711 0.068 Uiso 1 1 calc R C 1
C28 C 0.7269(8) 0.3495(8) 0.0064(3) 0.081(4) Uani 1 1 d . B 1
H28A H 0.7937 0.3729 0.0053 0.122 Uiso 1 1 calc R B 1
H28B H 0.6849 0.3919 -0.0060 0.122 Uiso 1 1 calc R B 1
H28C H 0.7235 0.2835 -0.0019 0.122 Uiso 1 1 calc R B 1
C13 C 0.8781(9) 0.8698(9) 0.0530(3) 0.073(3) Uani 1 1 d . C 1
H13A H 0.8535 0.8202 0.0386 0.110 Uiso 1 1 calc R C 1
H13B H 0.9000 0.8392 0.0725 0.110 Uiso 1 1 calc R C 1
H13C H 0.9324 0.9038 0.0431 0.110 Uiso 1 1 calc R C 1
C23 C 0.3297(8) 0.4113(9) 0.0676(3) 0.070(3) Uani 1 1 d . B 1
H23 H 0.3588 0.4633 0.0810 0.084 Uiso 1 1 calc R B 1
C12 C 0.8294(12) 1.0207(8) 0.0836(3) 0.096(5) Uani 1 1 d . C 1
H12A H 0.7753 1.0648 0.0876 0.144 Uiso 1 1 calc R C 1
H12B H 0.8836 1.0570 0.0746 0.144 Uiso 1 1 calc R C 1
H12C H 0.8497 0.9906 0.1034 0.144 Uiso 1 1 calc R C 1
C21 C 0.5682(8) 0.2158(7) 0.0380(3) 0.081(4) Uani 1 1 d . B 1
H21 H 0.6189 0.1741 0.0314 0.097 Uiso 1 1 calc R B 1
C24 C 0.2459(9) 0.3625(10) 0.0871(3) 0.092(4) Uani 1 1 d . B 1
H24A H 0.1969 0.4111 0.0923 0.138 Uiso 1 1 calc R B 1
H24B H 0.2724 0.3350 0.1065 0.138 Uiso 1 1 calc R B 1
H24C H 0.2163 0.3109 0.0745 0.138 Uiso 1 1 calc R B 1
C27 C 0.7638(9) 0.2915(9) 0.0636(5) 0.121(7) Uani 1 1 d . B 1
H27A H 0.8302 0.3144 0.0605 0.182 Uiso 1 1 calc R B 1
H27B H 0.7602 0.2224 0.0587 0.182 Uiso 1 1 calc R B 1
H27C H 0.7444 0.3020 0.0855 0.182 Uiso 1 1 calc R B 1
C25 C 0.2876(7) 0.4606(11) 0.0368(3) 0.083(4) Uani 1 1 d . B 1
H25A H 0.2363 0.5061 0.0427 0.125 Uiso 1 1 calc R B 1
H25B H 0.2611 0.4108 0.0229 0.125 Uiso 1 1 calc R B 1
H25C H 0.3394 0.4954 0.0259 0.125 Uiso 1 1 calc R B 1
B1 B 0.2482(15) 0.6787(13) 0.1048(4) 0.095(5) Uani 1 1 d . A 1
C30 C 0.5771(19) 0.6342(14) 0.1276(3) 0.184(13) Uani 1 1 d . D 1
H30A H 0.5233 0.6762 0.1339 0.276 Uiso 1 1 calc R D 1
H30B H 0.6365 0.6726 0.1261 0.276 Uiso 1 1 calc R D 1
H30C H 0.5856 0.5829 0.1432 0.276 Uiso 1 1 calc R D 1
C29 C 0.4626(15) 0.8239(13) 0.0985(5) 0.160(10) Uani 1 1 d . D 1
H29A H 0.4927 0.8601 0.1157 0.240 Uiso 1 1 calc R D 1
H29B H 0.4460 0.7587 0.1058 0.240 Uiso 1 1 calc R D 1
H29C H 0.4037 0.8574 0.0917 0.240 Uiso 1 1 calc R D 1
Cl10 Cl 0.0044(4) 0.2719(5) 0.11387(15) 0.0851(19) Uani 0.50 1 d P E 1
Cl11 Cl -0.1298(5) 0.4287(4) 0.13375(12) 0.0772(17) Uani 0.50 1 d P E 1
C100 C -0.0063(15) 0.3904(15) 0.1285(3) 0.055(5) Uani 0.50 1 d P E 1
H10A H 0.0263 0.4354 0.1139 0.066 Uiso 0.50 1 calc PR E 1
H10B H 0.0275 0.3943 0.1490 0.066 Uiso 0.50 1 calc PR E 1
Cl20 Cl 0.2616(10) 0.9955(10) 0.0116(5) 0.140(8) Uani 0.25 1 d PD F 1
Cl21 Cl 0.1355(12) 1.0830(12) 0.0592(5) 0.147(9) Uani 0.25 1 d PD F 1
C200 C 0.2317(17) 1.0074(19) 0.0503(5) 0.054(8) Uani 0.25 1 d PDU F 1
H20A H 0.2894 1.0313 0.0617 0.065 Uiso 0.25 1 calc PR F 1
H20B H 0.2167 0.9422 0.0587 0.065 Uiso 0.25 1 calc PR F 1


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 1.900(9) 6 ?
Cu1 C1 1.900(9) . ?
Cu1 Cu2 2.8823(16) . ?
Cu2 C2 1.859(9) 6 ?
Cu2 C2 1.859(9) . ?
N5 N3 1.308(11) . ?
N5 C1 1.369(10) . ?
N5 C5 1.457(11) . ?
F4 B1 1.408(17) . ?
N6 N4 1.344(12) . ?
N6 C2 1.357(10) . ?
N6 C17 1.452(12) . ?
F1 B1 1.35(2) . ?
C1 C3 1.378(12) . ?
C17 C22 1.363(16) . ?
C17 C19 1.433(13) . ?
C2 C4 1.408(13) . ?
C5 C10 1.365(13) . ?
C5 C6 1.410(12) . ?
N3 N1 1.324(13) . ?
N2 N4 1.309(13) . ?
N2 C4 1.379(13) . ?
N2 C30 1.451(15) . ?
C6 C7 1.407(12) . ?
C6 C11 1.524(12) . ?
F2 B1 1.37(2) . ?
C19 C20 1.407(15) . ?
C19 C23 1.531(15) . ?
C9 C8 1.374(12) . ?
C9 C10 1.383(13) . ?
C4 C3 1.467(12) . ?
C3 N1 1.365(12) . ?
C8 C7 1.394(13) . ?
N1 C29 1.462(15) . ?
C10 C14 1.535(12) . ?
F3 B1 1.401(19) . ?
C26 C22 1.493(14) . ?
C26 C28 1.507(18) . ?
C26 C27 1.559(16) . ?
C22 C21 1.411(14) . ?
C028 C20 1.355(16) . ?
C028 C21 1.401(15) . ?
C15 C14 1.517(15) . ?
C16 C14 1.501(14) . ?
C11 C12 1.499(14) . ?
C11 C13 1.500(15) . ?
C23 C24 1.543(14) . ?
C23 C25 1.553(15) . ?
Cl10 C100 1.72(2) . ?
Cl11 C100 1.76(2) . ?
Cl20 C200 1.670(10) . ?
Cl21 C200 1.699(10) . ?

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
C1 Cu1 C1 178.8(4) 6 . ?
C1 Cu1 Cu2 90.6(2) 6 . ?
C1 Cu1 Cu2 90.6(2) . . ?
C2 Cu2 C2 179.0(5) 6 . ?
C2 Cu2 Cu1 90.5(2) 6 . ?
C2 Cu2 Cu1 90.5(2) . . ?
N3 N5 C1 114.9(8) . . ?
N3 N5 C5 117.3(7) . . ?
C1 N5 C5 127.0(7) . . ?
N4 N6 C2 115.0(8) . . ?
N4 N6 C17 117.4(8) . . ?
C2 N6 C17 127.6(8) . . ?
N5 C1 C3 102.7(8) . . ?
N5 C1 Cu1 125.9(6) . . ?
C3 C1 Cu1 130.7(6) . . ?
C22 C17 C19 124.8(9) . . ?
C22 C17 N6 119.0(8) . . ?
C19 C17 N6 116.2(9) . . ?
N6 C2 C4 102.3(8) . . ?
N6 C2 Cu2 125.3(7) . . ?
C4 C2 Cu2 131.7(6) . . ?
C10 C5 C6 123.3(8) . . ?
C10 C5 N5 120.5(8) . . ?
C6 C5 N5 116.2(8) . . ?
N5 N3 N1 103.6(8) . . ?
N4 N2 C4 112.1(9) . . ?
N4 N2 C30 117.0(11) . . ?
C4 N2 C30 130.7(10) . . ?
C7 C6 C5 116.9(8) . . ?
C7 C6 C11 119.5(8) . . ?
C5 C6 C11 123.4(8) . . ?
C20 C19 C17 114.1(10) . . ?
C20 C19 C23 124.8(10) . . ?
C17 C19 C23 121.1(9) . . ?
C8 C9 C10 121.6(9) . . ?
N2 C4 C2 106.6(8) . . ?
N2 C4 C3 128.0(9) . . ?
C2 C4 C3 125.4(9) . . ?
N1 C3 C1 106.5(8) . . ?
N1 C3 C4 127.8(9) . . ?
C1 C3 C4 125.7(8) . . ?
C9 C8 C7 120.0(9) . . ?
C8 C7 C6 120.2(8) . . ?
N3 N1 C3 112.1(8) . . ?
N3 N1 C29 118.5(11) . . ?
C3 N1 C29 129.2(11) . . ?
C5 C10 C9 118.0(8) . . ?
C5 C10 C14 123.2(9) . . ?
C9 C10 C14 118.7(9) . . ?
C22 C26 C28 113.9(11) . . ?
C22 C26 C27 110.1(9) . . ?
C28 C26 C27 112.9(12) . . ?
C17 C22 C21 117.1(9) . . ?
C17 C22 C26 125.3(9) . . ?
C21 C22 C26 117.5(11) . . ?
C20 C028 C21 119.4(10) . . ?
N2 N4 N6 104.0(8) . . ?
C16 C14 C15 113.9(10) . . ?
C16 C14 C10 111.4(7) . . ?
C15 C14 C10 108.8(9) . . ?
C028 C20 C19 123.8(9) . . ?
C12 C11 C13 112.7(10) . . ?
C12 C11 C6 114.3(8) . . ?
C13 C11 C6 109.6(8) . . ?
C19 C23 C24 113.6(10) . . ?
C19 C23 C25 109.2(9) . . ?
C24 C23 C25 110.3(9) . . ?
C028 C21 C22 120.8(11) . . ?
F1 B1 F2 112.3(15) . . ?
F1 B1 F3 108.0(14) . . ?
F2 B1 F3 111.2(13) . . ?
F1 B1 F4 108.9(14) . . ?
F2 B1 F4 112.2(14) . . ?
F3 B1 F4 103.8(14) . . ?
Cl10 C100 Cl11 113.4(10) . . ?
Cl20 C200 Cl21 117.0(10) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.161
####################################################################### 
# 
# 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_sar243m
_database_code_depnum_ccdc_archive 'CCDC 954948'
_audit_update_record             
;
2013-08-07 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H44 B2 Cl4 Cu2 F8 N12'
_chemical_formula_weight         1159.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   21.220(4)
_cell_length_b                   13.993(3)
_cell_length_c                   17.774(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.151(4)
_cell_angle_gamma                90.00
_cell_volume                     4921.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4796
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      27.52

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24229
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.52
_reflns_number_total             5627
_reflns_number_gt                4796
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0309P)²+6.3949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5627
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 0.19514(8) 0.23724(12) 0.34011(10) 0.0216(3) Uani 1 1 d . . .
C5 C 0.20263(8) 0.13388(12) 0.32050(11) 0.0255(4) Uani 1 1 d . . .
H5A H 0.2148 0.1305 0.2729 0.031 Uiso 1 1 calc R . .
H5B H 0.2388 0.1048 0.3650 0.031 Uiso 1 1 calc R . .
C8 C 0.19733(10) 0.40440(14) 0.30914(15) 0.0429(6) Uani 1 1 d . . .
H8 H 0.2016 0.4525 0.2752 0.051 Uiso 1 1 calc R . .
C7 C 0.20207(9) 0.30898(13) 0.28961(12) 0.0297(4) Uani 1 1 d . . .
H7 H 0.2099 0.2933 0.2429 0.036 Uiso 1 1 calc R . .
C12 C 0.00860(8) 0.33681(11) 0.02646(9) 0.0182(3) Uani 1 1 d . . .
H12A H -0.0080 0.3757 -0.0219 0.022 Uiso 1 1 calc R . .
H12B H -0.0169 0.2777 0.0161 0.022 Uiso 1 1 calc R . .
C14 C 0.10367(9) 0.22151(13) 0.04434(11) 0.0269(4) Uani 1 1 d . . .
H14 H 0.0722 0.1721 0.0318 0.032 Uiso 1 1 calc R . .
C13 C 0.08265(8) 0.31496(11) 0.04620(9) 0.0187(3) Uani 1 1 d . . .
C16 C 0.21880(9) 0.27368(15) 0.08000(11) 0.0337(4) Uani 1 1 d . . .
H16 H 0.2641 0.2600 0.0908 0.040 Uiso 1 1 calc R . .
C15 C 0.17191(10) 0.20121(15) 0.06123(12) 0.0352(4) Uani 1 1 d . . .
H15 H 0.1857 0.1384 0.0598 0.042 Uiso 1 1 calc R . .
C30 C -0.05792(8) 0.59429(11) 0.15857(10) 0.0204(3) Uani 1 1 d . . .
H30A H -0.0228 0.6416 0.1720 0.031 Uiso 1 1 calc R . .
H30C H -0.0766 0.5918 0.2003 0.031 Uiso 1 1 calc R . .
H30B H -0.0928 0.6108 0.1083 0.031 Uiso 1 1 calc R . .
C11 C 0.18292(9) 0.26191(14) 0.40923(12) 0.0302(4) Uani 1 1 d . . .
H11 H 0.1777 0.2142 0.4430 0.036 Uiso 1 1 calc R . .
C29 C 0.06526(9) -0.13137(12) 0.33617(11) 0.0262(4) Uani 1 1 d . . .
H29A H 0.0673 -0.1784 0.2977 0.039 Uiso 1 1 calc R . .
H29C H 0.0209 -0.1313 0.3390 0.039 Uiso 1 1 calc R . .
H29B H 0.0981 -0.1464 0.3883 0.039 Uiso 1 1 calc R . .
C17 C 0.19822(9) 0.36750(14) 0.08284(11) 0.0289(4) Uani 1 1 d . . .
H17 H 0.2299 0.4166 0.0958 0.035 Uiso 1 1 calc R . .
C18 C 0.13050(8) 0.38819(12) 0.06640(10) 0.0237(3) Uani 1 1 d . . .
H18 H 0.1170 0.4510 0.0689 0.028 Uiso 1 1 calc R . .
C10 C 0.17840(10) 0.35718(16) 0.42838(14) 0.0422(5) Uani 1 1 d . . .
H10 H 0.1701 0.3733 0.4747 0.051 Uiso 1 1 calc R . .
C9 C 0.18626(10) 0.42768(15) 0.37862(16) 0.0461(6) Uani 1 1 d . . .
H9 H 0.1841 0.4915 0.3920 0.055 Uiso 1 1 calc R . .
F3 F 0.35145(5) 0.18454(8) 0.38287(7) 0.0329(2) Uani 1 1 d . . .
F4 F 0.32518(6) 0.18214(11) 0.24688(7) 0.0524(4) Uani 1 1 d . . .
B1 B 0.37613(9) 0.17118(14) 0.32091(12) 0.0244(4) Uani 1 1 d . . .
F2 F 0.42806(6) 0.23708(8) 0.32952(8) 0.0394(3) Uani 1 1 d . . .
F1 F 0.40263(5) 0.07946(7) 0.32645(7) 0.0320(2) Uani 1 1 d . . .
Cl10 Cl 0.06549(2) 0.08644(4) 0.46454(3) 0.03467(11) Uani 1 1 d . . .
Cl11 Cl 0.11351(3) 0.02248(4) 0.63153(3) 0.04181(13) Uani 1 1 d . . .
C100 C 0.12910(10) 0.09828(14) 0.56120(11) 0.0318(4) Uani 1 1 d . . .
H10A H 0.1726 0.0827 0.5581 0.038 Uiso 1 1 calc R . .
H10B H 0.1308 0.1640 0.5791 0.038 Uiso 1 1 calc R . .
Cu1 Cu 0.049364(9) 0.233456(13) 0.215011(11) 0.01489(6) Uani 1 1 d . . .
N4 N -0.02908(6) 0.47454(9) 0.08004(8) 0.0176(3) Uani 1 1 d . . .
N2 N -0.02967(6) 0.50060(9) 0.15114(8) 0.0164(3) Uani 1 1 d . . .
N1 N 0.07976(7) -0.03683(9) 0.31100(8) 0.0190(3) Uani 1 1 d . . .
C2 C 0.01630(7) 0.35549(11) 0.17094(9) 0.0161(3) Uani 1 1 d . . .
N6 N -0.00140(6) 0.38793(9) 0.09370(8) 0.0160(3) Uani 1 1 d . . .
N3 N 0.14345(7) -0.00791(10) 0.33634(9) 0.0221(3) Uani 1 1 d . . .
N5 N 0.13921(7) 0.07988(9) 0.30576(8) 0.0196(3) Uani 1 1 d . . .
C4 C -0.00199(7) 0.43230(10) 0.20811(9) 0.0158(3) Uani 1 1 d . . .
C1 C 0.07564(7) 0.11032(11) 0.26097(9) 0.0172(3) Uani 1 1 d . . .
C3 C 0.03684(7) 0.03150(11) 0.26545(9) 0.0167(3) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C6 C11 1.388(3) . ?
C6 C7 1.389(2) . ?
C6 C5 1.510(2) . ?
C5 N5 1.482(2) . ?
C8 C9 1.377(4) . ?
C8 C7 1.392(3) . ?
C12 N6 1.472(2) . ?
C12 C13 1.513(2) . ?
C14 C13 1.386(2) . ?
C14 C15 1.398(3) . ?
C13 C18 1.395(2) . ?
C16 C15 1.375(3) . ?
C16 C17 1.390(3) . ?
C30 N2 1.4671(19) . ?
C11 C10 1.388(3) . ?
C29 N1 1.464(2) . ?
C17 C18 1.390(2) . ?
C10 C9 1.375(4) . ?
F3 B1 1.392(2) . ?
F4 B1 1.377(2) . ?
B1 F1 1.390(2) . ?
B1 F2 1.402(2) . ?
Cl10 C100 1.7685(19) . ?
Cl11 C100 1.7595(19) . ?
Cu1 C1 1.9021(16) . ?
Cu1 C2 1.9039(15) . ?
Cu1 Cu1 2.7958(5) 2 ?
N4 N2 1.3195(18) . ?
N4 N6 1.3302(18) . ?
N2 C4 1.3619(19) . ?
N1 N3 1.3243(19) . ?
N1 C3 1.3664(19) . ?
C2 N6 1.3637(19) . ?
C2 C4 1.388(2) . ?
N3 N5 1.3330(19) . ?
N5 C1 1.3639(19) . ?
C4 C4 1.461(3) 2 ?
C1 C3 1.396(2) . ?
C3 C3 1.458(3) 2 ?

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
C11 C6 C7 119.30(17) . . ?
C11 C6 C5 120.78(16) . . ?
C7 C6 C5 119.90(17) . . ?
N5 C5 C6 111.40(13) . . ?
C9 C8 C7 120.1(2) . . ?
C6 C7 C8 119.9(2) . . ?
N6 C12 C13 110.60(12) . . ?
C13 C14 C15 120.26(17) . . ?
C14 C13 C18 119.25(15) . . ?
C14 C13 C12 120.10(15) . . ?
C18 C13 C12 120.65(15) . . ?
C15 C16 C17 119.73(17) . . ?
C16 C15 C14 120.35(18) . . ?
C6 C11 C10 120.51(19) . . ?
C18 C17 C16 120.25(17) . . ?
C17 C18 C13 120.15(16) . . ?
C9 C10 C11 119.8(2) . . ?
C10 C9 C8 120.45(19) . . ?
F4 B1 F1 109.17(16) . . ?
F4 B1 F3 110.55(15) . . ?
F1 B1 F3 109.01(15) . . ?
F4 B1 F2 110.26(16) . . ?
F1 B1 F2 108.52(14) . . ?
F3 B1 F2 109.30(15) . . ?
Cl11 C100 Cl10 111.12(10) . . ?
C1 Cu1 C2 175.18(6) . . ?
C1 Cu1 Cu1 87.68(5) . 2 ?
C2 Cu1 Cu1 87.65(5) . 2 ?
N2 N4 N6 103.49(12) . . ?
N4 N2 C4 111.56(12) . . ?
N4 N2 C30 118.60(12) . . ?
C4 N2 C30 129.84(13) . . ?
N3 N1 C3 111.59(13) . . ?
N3 N1 C29 118.25(13) . . ?
C3 N1 C29 130.13(13) . . ?
N6 C2 C4 101.45(13) . . ?
N6 C2 Cu1 129.76(11) . . ?
C4 C2 Cu1 128.56(11) . . ?
N4 N6 C2 115.47(13) . . ?
N4 N6 C12 118.55(12) . . ?
C2 N6 C12 125.97(13) . . ?
N1 N3 N5 103.45(12) . . ?
N3 N5 C1 115.65(13) . . ?
N3 N5 C5 118.32(13) . . ?
C1 N5 C5 126.00(13) . . ?
N2 C4 C2 108.01(13) . . ?
N2 C4 C4 127.50(11) . 2 ?
C2 C4 C4 124.19(10) . 2 ?
N5 C1 C3 101.51(13) . . ?
N5 C1 Cu1 127.48(11) . . ?
C3 C1 Cu1 130.75(11) . . ?
N1 C3 C1 107.82(13) . . ?
N1 C3 C3 128.17(11) . 2 ?
C1 C3 C3 123.57(10) . 2 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.058
