# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_jk288
_database_code_depnum_ccdc_archive 'CCDC 2009593'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-06-13 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C37 H44 Cu N6 1+, F6 P 1-, 0.5(C4 H10 O)'
_chemical_formula_sum            'C39 H49 Cu F6 N6 O0.50 P'
_exptl_crystal_recrystallization_method 
'vapor diffusion in an acetonitrile-diethyl ether system at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      103(2)
_chemical_formula_weight         818.35

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration .

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

_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.
;

_cell_length_a                   11.46796(15)
_cell_length_b                   19.4563(2)
_cell_length_c                   17.9268(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.3314(15)
_cell_angle_gamma                90
_cell_volume                     3838.52(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    49732
_cell_measurement_theta_min      2.2010
_cell_measurement_theta_max      32.4160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.679
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111295
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         32.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12827
_reflns_number_gt                11273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_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 > 2sigma(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     
'w=1/[σ²(Fo²)+(0.0462P)²+1.3487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12827
_refine_ls_number_parameters     515
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.15847(2) 0.41243(2) 0.28805(2) 0.01594(4) Uani 1 1 d . . . . .
N1 N 0.28131(8) 0.43571(5) 0.39827(5) 0.01610(15) Uani 1 1 d . . . . .
N2 N 0.15365(8) 0.31877(5) 0.34849(5) 0.01678(16) Uani 1 1 d . . . . .
N3 N 0.32343(8) 0.36351(5) 0.27241(5) 0.01730(16) Uani 1 1 d . . . . .
N4 N 0.03579(9) 0.41499(5) 0.46488(6) 0.0239(2) Uani 1 1 d . . . . .
N5 N 0.06247(10) 0.53224(5) 0.19083(6) 0.02363(19) Uani 1 1 d . . . . .
N6 N -0.08048(9) 0.46034(6) 0.18738(6) 0.02343(19) Uani 1 1 d . . . . .
C1 C 0.04214(10) 0.46903(6) 0.21811(6) 0.01922(19) Uani 1 1 d . . . . .
C2 C -0.04430(14) 0.56180(8) 0.14479(8) 0.0350(3) Uani 1 1 d . . . . .
H2 H -0.052173 0.605290 0.119768 0.042 Uiso 1 1 calc R U . . .
C3 C -0.13356(13) 0.51689(8) 0.14277(8) 0.0349(3) Uani 1 1 d . . . . .
H3 H -0.217180 0.522462 0.116039 0.042 Uiso 1 1 calc R U . . .
C11 C 0.42459(10) 0.39703(7) 0.33087(7) 0.0230(2) Uani 1 1 d . . . . .
H11A H 0.445909 0.440324 0.308816 0.028 Uiso 1 1 calc R U . . .
H11B H 0.496644 0.366600 0.342187 0.028 Uiso 1 1 calc R U . . .
C12 C 0.39483(9) 0.41289(5) 0.40580(6) 0.01813(19) Uani 1 1 d . . . . .
C13 C 0.48100(10) 0.40590(6) 0.47734(7) 0.0241(2) Uani 1 1 d . . . . .
H13 H 0.559987 0.388870 0.480819 0.029 Uiso 1 1 calc R U . . .
C14 C 0.44887(12) 0.42441(7) 0.54357(7) 0.0278(2) Uani 1 1 d . . . . .
H14 H 0.506664 0.422017 0.593243 0.033 Uiso 1 1 calc R U . . .
C15 C 0.33108(11) 0.44651(7) 0.53635(7) 0.0257(2) Uani 1 1 d . . . . .
H15 H 0.307191 0.458880 0.581173 0.031 Uiso 1 1 calc R U . . .
C16 C 0.24823(10) 0.45039(5) 0.46287(6) 0.01877(19) Uani 1 1 d . . . . .
C17 C 0.11635(10) 0.46937(6) 0.45244(7) 0.0219(2) Uani 1 1 d . . . . .
H17A H 0.114204 0.507501 0.488597 0.026 Uiso 1 1 calc R U . . .
H17B H 0.082615 0.487182 0.398972 0.026 Uiso 1 1 calc R U . . .
C21 C 0.31302(10) 0.28973(6) 0.28934(7) 0.0204(2) Uani 1 1 d . . . . .
H21A H 0.395539 0.269655 0.307159 0.025 Uiso 1 1 calc R U . . .
H21B H 0.268941 0.265935 0.240783 0.025 Uiso 1 1 calc R U . . .
C22 C 0.24781(10) 0.27679(5) 0.35026(6) 0.01776(18) Uani 1 1 d . . . . .
C23 C 0.28089(11) 0.22299(6) 0.40279(7) 0.0234(2) Uani 1 1 d . . . . .
H23 H 0.350090 0.195558 0.404391 0.028 Uiso 1 1 calc R U . . .
C24 C 0.21063(13) 0.21012(6) 0.45295(7) 0.0265(2) Uani 1 1 d . . . . .
H24 H 0.228511 0.172159 0.487637 0.032 Uiso 1 1 calc R U . . .
C25 C 0.11419(12) 0.25331(6) 0.45176(7) 0.0247(2) Uani 1 1 d . . . . .
H25 H 0.064685 0.245137 0.485357 0.030 Uiso 1 1 calc R U . . .
C26 C 0.09055(10) 0.30896(6) 0.40069(6) 0.01935(19) Uani 1 1 d . . . . .
C27 C -0.00338(10) 0.36268(7) 0.40401(7) 0.0235(2) Uani 1 1 d . . . . .
H27A H -0.029128 0.386248 0.353058 0.028 Uiso 1 1 calc R U . . .
H27B H -0.075516 0.338919 0.411614 0.028 Uiso 1 1 calc R U . . .
C31 C 0.34685(11) 0.36885(7) 0.19545(7) 0.0256(2) Uani 1 1 d . . . . .
H31A H 0.278471 0.348914 0.155617 0.038 Uiso 1 1 calc R U . . .
H31B H 0.421493 0.343854 0.196509 0.038 Uiso 1 1 calc R U . . .
H31C H 0.356093 0.417307 0.183319 0.038 Uiso 1 1 calc R U . . .
C41 C 0.06607(13) 0.38813(7) 0.54352(7) 0.0291(3) Uani 1 1 d . . . . .
H41A H 0.140160 0.360364 0.553441 0.044 Uiso 1 1 calc R U . . .
H41B H -0.000915 0.359506 0.549692 0.044 Uiso 1 1 calc R U . . .
H41C H 0.079422 0.426384 0.580525 0.044 Uiso 1 1 calc R U . . .
C51 C 0.18185(12) 0.55961(6) 0.19980(7) 0.0245(2) Uani 1 1 d . . . . .
C52 C 0.23567(15) 0.60205(6) 0.26313(7) 0.0318(3) Uani 1 1 d . . . . .
C53 C 0.35149(15) 0.62688(7) 0.26905(8) 0.0378(3) Uani 1 1 d . . . . .
H53 H 0.388969 0.656749 0.310840 0.045 Uiso 1 1 calc R U . . .
C54 C 0.41435(14) 0.60943(7) 0.21579(9) 0.0374(3) Uani 1 1 d . . . . .
C55 C 0.35742(13) 0.56715(7) 0.15333(8) 0.0316(3) Uani 1 1 d . . . . .
H55 H 0.399776 0.554733 0.116783 0.038 Uiso 1 1 calc R U . . .
C56 C 0.23994(12) 0.54275(6) 0.14336(7) 0.0247(2) Uani 1 1 d . . . . .
C57 C 0.17119(19) 0.61993(8) 0.32311(8) 0.0443(4) Uani 1 1 d . . . . .
H57A H 0.085998 0.630769 0.297078 0.066 Uiso 1 1 calc R U . . .
H57B H 0.210444 0.659881 0.353144 0.066 Uiso 1 1 calc R U . . .
H57C H 0.175209 0.580764 0.358119 0.066 Uiso 1 1 calc R U . . .
C58 C 0.53992(17) 0.63744(10) 0.22380(13) 0.0571(5) Uani 1 1 d . . . . .
H58A H 0.535150 0.687182 0.214888 0.086 Uiso 1 1 calc R U . . .
H58B H 0.574008 0.615366 0.185477 0.086 Uiso 1 1 calc R U . . .
H58C H 0.592179 0.627959 0.276255 0.086 Uiso 1 1 calc R U . . .
C59 C 0.17632(13) 0.50090(7) 0.07292(7) 0.0297(3) Uani 1 1 d . . . . .
H59A H 0.147576 0.457678 0.089587 0.045 Uiso 1 1 calc R U . . .
H59B H 0.233082 0.490926 0.042425 0.045 Uiso 1 1 calc R U . . .
H59C H 0.106942 0.526873 0.040961 0.045 Uiso 1 1 calc R U . . .
C61 C -0.14592(10) 0.39929(7) 0.19595(7) 0.0232(2) Uani 1 1 d . . . . .
C62 C -0.12879(10) 0.33947(7) 0.15702(7) 0.0240(2) Uani 1 1 d . . . . .
C63 C -0.19608(11) 0.28148(7) 0.16440(7) 0.0274(2) Uani 1 1 d . . . . .
H63 H -0.186912 0.240674 0.137492 0.033 Uiso 1 1 calc R U . . .
C64 C -0.27662(11) 0.28157(8) 0.21020(7) 0.0305(3) Uani 1 1 d . . . . .
C65 C -0.28862(11) 0.34151(8) 0.24918(7) 0.0323(3) Uani 1 1 d . . . . .
H65 H -0.341190 0.341766 0.281761 0.039 Uiso 1 1 calc R U . . .
C66 C -0.22602(10) 0.40134(8) 0.24207(7) 0.0279(3) Uani 1 1 d . . . . .
C67 C -0.03943(11) 0.33639(7) 0.10926(8) 0.0296(3) Uani 1 1 d . . . . .
H67A H -0.053806 0.375109 0.072839 0.044 Uiso 1 1 calc R U . . .
H67B H -0.050069 0.293111 0.080146 0.044 Uiso 1 1 calc R U . . .
H67C H 0.043578 0.338945 0.143784 0.044 Uiso 1 1 calc R U . . .
C68 C -0.34995(14) 0.21884(10) 0.21696(9) 0.0419(4) Uani 1 1 d . . . . .
H68A H -0.432626 0.223746 0.182494 0.063 Uiso 1 1 calc R U . . .
H68B H -0.353066 0.213963 0.270771 0.063 Uiso 1 1 calc R U . . .
H68C H -0.311849 0.177983 0.202001 0.063 Uiso 1 1 calc R U . . .
C69 C -0.24257(13) 0.46505(9) 0.28591(9) 0.0377(3) Uani 1 1 d . . . . .
H69A H -0.166355 0.491070 0.300812 0.057 Uiso 1 1 calc R U . . .
H69B H -0.265262 0.451839 0.332716 0.057 Uiso 1 1 calc R U . . .
H69C H -0.306863 0.493629 0.252708 0.057 Uiso 1 1 calc R U . . .
P1 P -0.21563(3) 0.74213(2) 0.02215(2) 0.02439(7) Uani 1 1 d . . . . .
F1 F -0.28635(9) 0.71952(5) 0.08311(5) 0.0435(2) Uani 1 1 d . . . . .
F2 F -0.20165(9) 0.66337(4) 0.00027(5) 0.0409(2) Uani 1 1 d . . . . .
F3 F -0.14505(8) 0.76557(5) -0.03904(6) 0.0400(2) Uani 1 1 d . . . . .
F4 F -0.22776(8) 0.82110(4) 0.04448(6) 0.0405(2) Uani 1 1 d . . . . .
F5 F -0.34202(8) 0.74748(5) -0.04439(5) 0.03834(19) Uani 1 1 d . . . . .
F6 F -0.08853(8) 0.73697(6) 0.08898(6) 0.0471(2) Uani 1 1 d . . . . .
O1S O -0.5198(4) 0.5058(2) -0.0050(4) 0.0338(8) Uani 0.5 1 d D U P A -1
C1S C -0.4489(2) 0.45902(17) 0.05019(15) 0.0330(6) Uani 0.5 1 d D U P A -1
H1SA H -0.438660 0.476846 0.103361 0.040 Uiso 0.5 1 calc R U P A -1
H1SB H -0.367264 0.454410 0.042142 0.040 Uiso 0.5 1 calc R U P A -1
C2S C -0.5101(4) 0.38948(15) 0.0417(2) 0.0335(6) Uani 0.5 1 d D U P A -1
H2SA H -0.518520 0.371489 -0.010606 0.050 Uiso 0.5 1 calc R U P A -1
H2SB H -0.590760 0.394145 0.049870 0.050 Uiso 0.5 1 calc R U P A -1
H2SC H -0.460882 0.357737 0.080350 0.050 Uiso 0.5 1 calc R U P A -1
C3S C -0.4634(2) 0.56935(13) -0.00188(15) 0.0266(5) Uani 0.5 1 d D U P A -1
H3SA H -0.379778 0.564246 -0.006344 0.032 Uiso 0.5 1 calc R U P A -1
H3SB H -0.460176 0.593393 0.047343 0.032 Uiso 0.5 1 calc R U P A -1
C4S C -0.5432(3) 0.60817(18) -0.07125(18) 0.0335(7) Uani 0.5 1 d D U P A -1
H4SA H -0.539920 0.585477 -0.119420 0.050 Uiso 0.5 1 calc R U P A -1
H4SB H -0.513894 0.655523 -0.070756 0.050 Uiso 0.5 1 calc R U P A -1
H4SC H -0.627249 0.608511 -0.068270 0.050 Uiso 0.5 1 calc R U P A -1


_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 C1 1.9037(11) . ?
Cu1 N1 2.1280(9) . ?
Cu1 N2 2.1286(9) . ?
Cu1 N3 2.2048(9) . ?
N1 C12 1.3459(13) . ?
N1 C16 1.3467(13) . ?
N2 C22 1.3472(13) . ?
N2 C26 1.3478(13) . ?
N3 C11 1.4785(14) . ?
N3 C21 1.4790(14) . ?
N3 C31 1.4815(14) . ?
N4 C41 1.4510(15) . ?
N4 C17 1.4624(16) . ?
N4 C27 1.4672(16) . ?
N5 C1 1.3675(15) . ?
N5 C2 1.3939(16) . ?
N5 C51 1.4352(17) . ?
N6 C1 1.3689(15) . ?
N6 C3 1.3953(16) . ?
N6 C61 1.4362(17) . ?
C2 C3 1.339(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C11 C12 1.5078(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3882(16) . ?
C13 C14 1.3861(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.3884(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3927(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.5165(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.5082(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.3876(15) . ?
C23 C24 1.3885(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.3845(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.3945(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.5140(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C51 C56 1.3980(17) . ?
C51 C52 1.3992(17) . ?
C52 C53 1.389(2) . ?
C52 C57 1.507(2) . ?
C53 C54 1.391(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(2) . ?
C54 C58 1.508(2) . ?
C55 C56 1.3917(19) . ?
C55 H55 0.9500 . ?
C56 C59 1.5072(17) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 C66 1.3986(15) . ?
C61 C62 1.3990(17) . ?
C62 C63 1.3941(18) . ?
C62 C67 1.5101(15) . ?
C63 C64 1.3978(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(2) . ?
C64 C68 1.506(2) . ?
C65 C66 1.392(2) . ?
C65 H65 0.9500 . ?
C66 C69 1.5079(19) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
P1 F1 1.5951(9) . ?
P1 F5 1.6007(8) . ?
P1 F2 1.6010(9) . ?
P1 F3 1.6018(9) . ?
P1 F4 1.6037(9) . ?
P1 F6 1.6087(9) . ?
O1S C3S 1.389(6) . ?
O1S C1S 1.420(4) . ?
C1S C2S 1.513(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.521(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

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 N1 130.30(4) . . ?
C1 Cu1 N2 135.79(4) . . ?
N1 Cu1 N2 79.33(3) . . ?
C1 Cu1 N3 129.30(4) . . ?
N1 Cu1 N3 80.93(3) . . ?
N2 Cu1 N3 80.86(3) . . ?
C12 N1 C16 118.83(9) . . ?
C12 N1 Cu1 113.07(7) . . ?
C16 N1 Cu1 124.79(7) . . ?
C22 N2 C26 118.75(9) . . ?
C22 N2 Cu1 113.31(7) . . ?
C26 N2 Cu1 124.78(7) . . ?
C11 N3 C21 112.03(9) . . ?
C11 N3 C31 108.52(9) . . ?
C21 N3 C31 107.78(9) . . ?
C11 N3 Cu1 104.46(6) . . ?
C21 N3 Cu1 105.74(6) . . ?
C31 N3 Cu1 118.36(7) . . ?
C41 N4 C17 114.82(11) . . ?
C41 N4 C27 114.35(10) . . ?
C17 N4 C27 117.57(9) . . ?
C1 N5 C2 111.91(11) . . ?
C1 N5 C51 123.14(10) . . ?
C2 N5 C51 124.38(11) . . ?
C1 N6 C3 111.50(11) . . ?
C1 N6 C61 124.59(9) . . ?
C3 N6 C61 123.82(11) . . ?
N5 C1 N6 103.08(9) . . ?
N5 C1 Cu1 126.69(9) . . ?
N6 C1 Cu1 130.09(9) . . ?
C3 C2 N5 106.52(12) . . ?
C3 C2 H2 126.7 . . ?
N5 C2 H2 126.7 . . ?
C2 C3 N6 106.99(11) . . ?
C2 C3 H3 126.5 . . ?
N6 C3 H3 126.5 . . ?
N3 C11 C12 113.12(9) . . ?
N3 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 C13 122.82(10) . . ?
N1 C12 C11 115.67(10) . . ?
C13 C12 C11 121.49(10) . . ?
C14 C13 C12 118.31(10) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 119.12(11) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 119.47(11) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N1 C16 C15 121.31(10) . . ?
N1 C16 C17 117.25(9) . . ?
C15 C16 C17 121.42(10) . . ?
N4 C17 C16 117.13(9) . . ?
N4 C17 H17A 108.0 . . ?
C16 C17 H17A 108.0 . . ?
N4 C17 H17B 108.0 . . ?
C16 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
N3 C21 C22 113.31(8) . . ?
N3 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N2 C22 C23 122.54(10) . . ?
N2 C22 C21 116.04(9) . . ?
C23 C22 C21 121.38(10) . . ?
C22 C23 C24 118.54(11) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 119.15(11) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.23(11) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N2 C26 C25 121.51(10) . . ?
N2 C26 C27 117.15(10) . . ?
C25 C26 C27 121.28(10) . . ?
N4 C27 C26 115.83(9) . . ?
N4 C27 H27A 108.3 . . ?
C26 C27 H27A 108.3 . . ?
N4 C27 H27B 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C56 C51 C52 122.30(13) . . ?
C56 C51 N5 117.75(11) . . ?
C52 C51 N5 119.95(12) . . ?
C53 C52 C51 117.48(13) . . ?
C53 C52 C57 121.04(13) . . ?
C51 C52 C57 121.48(14) . . ?
C52 C53 C54 122.12(13) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C55 118.64(14) . . ?
C53 C54 C58 120.78(15) . . ?
C55 C54 C58 120.55(17) . . ?
C56 C55 C54 121.46(14) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C55 C56 C51 117.92(12) . . ?
C55 C56 C59 120.99(12) . . ?
C51 C56 C59 121.07(12) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C66 C61 C62 121.76(12) . . ?
C66 C61 N6 119.30(11) . . ?
C62 C61 N6 118.94(10) . . ?
C63 C62 C61 117.83(10) . . ?
C63 C62 C67 120.24(11) . . ?
C61 C62 C67 121.92(12) . . ?
C62 C63 C64 121.97(12) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 H63 119.0 . . ?
C65 C64 C63 118.23(13) . . ?
C65 C64 C68 120.29(12) . . ?
C63 C64 C68 121.48(13) . . ?
C64 C65 C66 122.03(11) . . ?
C64 C65 H65 119.0 . . ?
C66 C65 H65 119.0 . . ?
C65 C66 C61 118.13(12) . . ?
C65 C66 C69 119.72(11) . . ?
C61 C66 C69 122.11(13) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
F1 P1 F5 90.01(5) . . ?
F1 P1 F2 90.52(6) . . ?
F5 P1 F2 90.68(5) . . ?
F1 P1 F3 179.46(6) . . ?
F5 P1 F3 89.84(5) . . ?
F2 P1 F3 90.01(5) . . ?
F1 P1 F4 89.81(5) . . ?
F5 P1 F4 89.98(5) . . ?
F2 P1 F4 179.26(6) . . ?
F3 P1 F4 89.66(5) . . ?
F1 P1 F6 90.07(5) . . ?
F5 P1 F6 179.84(6) . . ?
F2 P1 F6 89.46(5) . . ?
F3 P1 F6 90.07(5) . . ?
F4 P1 F6 89.88(6) . . ?
C3S O1S C1S 112.0(4) . . ?
O1S C1S C2S 110.1(3) . . ?
O1S C1S H1SA 109.6 . . ?
C2S C1S H1SA 109.6 . . ?
O1S C1S H1SB 109.6 . . ?
C2S C1S H1SB 109.6 . . ?
H1SA C1S H1SB 108.1 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 104.1(3) . . ?
O1S C3S H3SA 110.9 . . ?
C4S C3S H3SA 110.9 . . ?
O1S C3S H3SB 110.9 . . ?
C4S C3S H3SB 110.9 . . ?
H3SA C3S H3SB 109.0 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N5 C1 N6 0.13(13) . . . . ?
C51 N5 C1 N6 -171.59(10) . . . . ?
C2 N5 C1 Cu1 -175.79(9) . . . . ?
C51 N5 C1 Cu1 12.49(15) . . . . ?
C3 N6 C1 N5 -0.22(13) . . . . ?
C61 N6 C1 N5 176.44(10) . . . . ?
C3 N6 C1 Cu1 175.51(9) . . . . ?
C61 N6 C1 Cu1 -7.84(16) . . . . ?
C1 N5 C2 C3 0.00(15) . . . . ?
C51 N5 C2 C3 171.60(11) . . . . ?
N5 C2 C3 N6 -0.13(15) . . . . ?
C1 N6 C3 C2 0.23(15) . . . . ?
C61 N6 C3 C2 -176.46(11) . . . . ?
C21 N3 C11 C12 -77.61(11) . . . . ?
C31 N3 C11 C12 163.52(10) . . . . ?
Cu1 N3 C11 C12 36.39(11) . . . . ?
C16 N1 C12 C13 -2.20(16) . . . . ?
Cu1 N1 C12 C13 -162.66(9) . . . . ?
C16 N1 C12 C11 179.51(10) . . . . ?
Cu1 N1 C12 C11 19.05(12) . . . . ?
N3 C11 C12 N1 -39.50(14) . . . . ?
N3 C11 C12 C13 142.18(11) . . . . ?
N1 C12 C13 C14 -1.12(18) . . . . ?
C11 C12 C13 C14 177.08(11) . . . . ?
C12 C13 C14 C15 2.54(19) . . . . ?
C13 C14 C15 C16 -0.7(2) . . . . ?
C12 N1 C16 C15 4.08(16) . . . . ?
Cu1 N1 C16 C15 162.07(9) . . . . ?
C12 N1 C16 C17 -174.27(10) . . . . ?
Cu1 N1 C16 C17 -16.28(14) . . . . ?
C14 C15 C16 N1 -2.64(19) . . . . ?
C14 C15 C16 C17 175.64(12) . . . . ?
C41 N4 C17 C16 63.78(13) . . . . ?
C27 N4 C17 C16 -75.15(13) . . . . ?
N1 C16 C17 N4 98.12(12) . . . . ?
C15 C16 C17 N4 -80.23(14) . . . . ?
C11 N3 C21 C22 80.67(11) . . . . ?
C31 N3 C21 C22 -160.02(9) . . . . ?
Cu1 N3 C21 C22 -32.54(10) . . . . ?
C26 N2 C22 C23 1.28(16) . . . . ?
Cu1 N2 C22 C23 162.18(9) . . . . ?
C26 N2 C22 C21 178.89(9) . . . . ?
Cu1 N2 C22 C21 -20.21(11) . . . . ?
N3 C21 C22 N2 37.27(13) . . . . ?
N3 C21 C22 C23 -145.09(10) . . . . ?
N2 C22 C23 C24 3.06(17) . . . . ?
C21 C22 C23 C24 -174.43(11) . . . . ?
C22 C23 C24 C25 -3.33(18) . . . . ?
C23 C24 C25 C26 -0.50(18) . . . . ?
C22 N2 C26 C25 -5.34(16) . . . . ?
Cu1 N2 C26 C25 -163.87(8) . . . . ?
C22 N2 C26 C27 172.01(10) . . . . ?
Cu1 N2 C26 C27 13.48(14) . . . . ?
C24 C25 C26 N2 4.98(18) . . . . ?
C24 C25 C26 C27 -172.26(11) . . . . ?
C41 N4 C27 C26 -63.29(13) . . . . ?
C17 N4 C27 C26 75.84(13) . . . . ?
N2 C26 C27 N4 -97.71(12) . . . . ?
C25 C26 C27 N4 79.64(14) . . . . ?
C1 N5 C51 C56 86.70(14) . . . . ?
C2 N5 C51 C56 -83.99(15) . . . . ?
C1 N5 C51 C52 -93.82(14) . . . . ?
C2 N5 C51 C52 95.50(15) . . . . ?
C56 C51 C52 C53 -0.77(18) . . . . ?
N5 C51 C52 C53 179.77(11) . . . . ?
C56 C51 C52 C57 179.65(12) . . . . ?
N5 C51 C52 C57 0.19(18) . . . . ?
C51 C52 C53 C54 -1.60(19) . . . . ?
C57 C52 C53 C54 177.99(13) . . . . ?
C52 C53 C54 C55 1.8(2) . . . . ?
C52 C53 C54 C58 179.85(13) . . . . ?
C53 C54 C55 C56 0.3(2) . . . . ?
C58 C54 C55 C56 -177.69(13) . . . . ?
C54 C55 C56 C51 -2.56(18) . . . . ?
C54 C55 C56 C59 176.01(12) . . . . ?
C52 C51 C56 C55 2.80(17) . . . . ?
N5 C51 C56 C55 -177.73(10) . . . . ?
C52 C51 C56 C59 -175.78(11) . . . . ?
N5 C51 C56 C59 3.69(16) . . . . ?
C1 N6 C61 C66 110.54(13) . . . . ?
C3 N6 C61 C66 -73.21(15) . . . . ?
C1 N6 C61 C62 -70.23(15) . . . . ?
C3 N6 C61 C62 106.02(13) . . . . ?
C66 C61 C62 C63 1.10(17) . . . . ?
N6 C61 C62 C63 -178.11(10) . . . . ?
C66 C61 C62 C67 -178.00(11) . . . . ?
N6 C61 C62 C67 2.79(17) . . . . ?
C61 C62 C63 C64 -1.32(18) . . . . ?
C67 C62 C63 C64 177.79(12) . . . . ?
C62 C63 C64 C65 -0.15(19) . . . . ?
C62 C63 C64 C68 179.26(13) . . . . ?
C63 C64 C65 C66 1.9(2) . . . . ?
C68 C64 C65 C66 -177.49(13) . . . . ?
C64 C65 C66 C61 -2.14(19) . . . . ?
C64 C65 C66 C69 -179.97(13) . . . . ?
C62 C61 C66 C65 0.57(18) . . . . ?
N6 C61 C66 C65 179.78(11) . . . . ?
C62 C61 C66 C69 178.36(12) . . . . ?
N6 C61 C66 C69 -2.43(18) . . . . ?
C3S O1S C1S C2S -176.9(4) . . . . ?
C1S O1S C3S C4S 172.5(4) . . . . ?

_refine_diff_density_max         1.018
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_jk161
_database_code_depnum_ccdc_archive 'CCDC 2009594'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-06-13 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C43 H56 Cu N6 1+, F6 P 1-, C H2 Cl2'
_chemical_formula_sum            'C44 H58 Cl2 Cu F6 N6 P'
_exptl_crystal_recrystallization_method 
'vapor diffusion in a DCM-diethyl ether system at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         950.37

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration ad

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

_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.
;

_cell_length_a                   12.1264(7)
_cell_length_b                   18.4915(15)
_cell_length_c                   19.9843(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4481.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    18216
_cell_measurement_theta_min      2.3570
_cell_measurement_theta_max      29.9470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    0.706
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41059
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         27.648
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10348
_reflns_number_gt                9808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_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 > 2sigma(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     
'w=1/[σ²(Fo²)+(0.0391P)²+1.6121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 x determined using 4130 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_number_reflns         10348
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21394(2) 0.65303(2) 0.70401(2) 0.01376(7) Uani 1 1 d . . . . .
N1 N 0.22432(17) 0.69675(11) 0.80161(10) 0.0154(4) Uani 1 1 d . . . . .
N2 N 0.17090(17) 0.76061(12) 0.68356(10) 0.0157(4) Uani 1 1 d . . . . .
N3 N 0.03987(16) 0.64791(13) 0.73183(10) 0.0171(4) Uani 1 1 d . . . . .
N4 N 0.4227(2) 0.80182(13) 0.73789(13) 0.0240(5) Uani 1 1 d . . . . .
N5 N 0.38267(16) 0.54664(11) 0.66528(10) 0.0132(4) Uani 1 1 d . . . . .
N6 N 0.25953(16) 0.55630(11) 0.58931(10) 0.0142(4) Uani 1 1 d . . . . .
C1 C 0.2863(2) 0.58171(13) 0.65175(11) 0.0130(4) Uani 1 1 d . . . . .
C2 C 0.4154(2) 0.50224(14) 0.61269(13) 0.0174(5) Uani 1 1 d . . . . .
H2 H 0.479910 0.473142 0.610885 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3381(2) 0.50854(15) 0.56509(13) 0.0181(5) Uani 1 1 d . . . . .
H3 H 0.337386 0.484870 0.522901 0.022 Uiso 1 1 calc R U . . .
C11 C 0.0350(2) 0.65557(16) 0.80534(12) 0.0199(5) Uani 1 1 d . . . . .
H11A H 0.036304 0.606817 0.825801 0.024 Uiso 1 1 calc R U . . .
H11B H -0.035799 0.678661 0.817637 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1280(2) 0.69949(14) 0.83398(13) 0.0176(5) Uani 1 1 d . . . . .
C13 C 0.1133(3) 0.73879(17) 0.89233(15) 0.0271(6) Uani 1 1 d . . . . .
H13 H 0.044009 0.738975 0.914560 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2003(3) 0.77732(18) 0.91733(15) 0.0338(7) Uani 1 1 d . . . . .
H14 H 0.192373 0.804556 0.957339 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2999(3) 0.77622(17) 0.88383(15) 0.0292(7) Uani 1 1 d . . . . .
H15 H 0.361382 0.802398 0.900640 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3090(2) 0.73621(14) 0.82509(14) 0.0193(5) Uani 1 1 d . . . . .
C17 C 0.4119(2) 0.73962(15) 0.78310(14) 0.0213(5) Uani 1 1 d . . . . .
H17A H 0.476318 0.739425 0.813569 0.026 Uiso 1 1 calc R U . . .
H17B H 0.415841 0.694961 0.755873 0.026 Uiso 1 1 calc R U . . .
C21 C -0.0108(2) 0.70922(16) 0.69626(14) 0.0217(6) Uani 1 1 d . . . . .
H21A H -0.078552 0.723811 0.720397 0.026 Uiso 1 1 calc R U . . .
H21B H -0.032936 0.693005 0.651000 0.026 Uiso 1 1 calc R U . . .
C22 C 0.0632(2) 0.77418(15) 0.68948(13) 0.0189(5) Uani 1 1 d . . . . .
C23 C 0.0211(2) 0.84382(18) 0.68516(14) 0.0274(6) Uani 1 1 d . . . . .
H23 H -0.055937 0.852107 0.689415 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0918(3) 0.90046(16) 0.67469(16) 0.0298(7) Uani 1 1 d . . . . .
H24 H 0.064234 0.948312 0.670227 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2037(3) 0.88711(15) 0.67071(14) 0.0258(6) Uani 1 1 d . . . . .
H25 H 0.254227 0.925748 0.664376 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2412(2) 0.81619(15) 0.67613(13) 0.0195(5) Uani 1 1 d . . . . .
C27 C 0.3635(2) 0.79881(15) 0.67450(15) 0.0220(6) Uani 1 1 d . . . . .
H27A H 0.372476 0.749585 0.655786 0.026 Uiso 1 1 calc R U . . .
H27B H 0.399527 0.832841 0.643099 0.026 Uiso 1 1 calc R U . . .
C31 C -0.0172(2) 0.58083(16) 0.71353(15) 0.0252(6) Uani 1 1 d . . . . .
H31A H -0.092664 0.581993 0.730983 0.038 Uiso 1 1 calc R U . . .
H31B H 0.022220 0.539442 0.732682 0.038 Uiso 1 1 calc R U . . .
H31C H -0.019154 0.576243 0.664690 0.038 Uiso 1 1 calc R U . . .
C41 C 0.4184(3) 0.87196(17) 0.77092(18) 0.0362(8) Uani 1 1 d . . . . .
H41A H 0.436938 0.910019 0.738706 0.054 Uiso 1 1 calc R U . . .
H41B H 0.471316 0.872856 0.807952 0.054 Uiso 1 1 calc R U . . .
H41C H 0.343862 0.880220 0.788331 0.054 Uiso 1 1 calc R U . . .
C51 C 0.44448(19) 0.55125(14) 0.72704(12) 0.0135(5) Uani 1 1 d . . . . .
C52 C 0.5518(2) 0.57929(14) 0.72450(12) 0.0158(5) Uani 1 1 d . . . . .
C521 C 0.6034(2) 0.61058(18) 0.66139(14) 0.0266(6) Uani 1 1 d . . . . .
H521 H 0.544621 0.614618 0.626474 0.032 Uiso 1 1 calc R U . . .
C522 C 0.6491(3) 0.6865(2) 0.67513(16) 0.0378(8) Uani 1 1 d . . . . .
H52A H 0.589130 0.718148 0.690010 0.057 Uiso 1 1 calc R U . . .
H52B H 0.681718 0.705991 0.634066 0.057 Uiso 1 1 calc R U . . .
H52C H 0.705610 0.683729 0.710080 0.057 Uiso 1 1 calc R U . . .
C523 C 0.6938(2) 0.5613(2) 0.63476(17) 0.0413(9) Uani 1 1 d . . . . .
H52D H 0.750803 0.555219 0.669037 0.062 Uiso 1 1 calc R U . . .
H52E H 0.726481 0.583009 0.594648 0.062 Uiso 1 1 calc R U . . .
H52F H 0.662263 0.514103 0.623443 0.062 Uiso 1 1 calc R U . . .
C53 C 0.6134(2) 0.57745(15) 0.78350(13) 0.0185(5) Uani 1 1 d . . . . .
H53 H 0.687717 0.593784 0.782767 0.022 Uiso 1 1 calc R U . . .
C54 C 0.5696(2) 0.55266(15) 0.84259(13) 0.0189(5) Uani 1 1 d . . . . .
H54 H 0.612719 0.553049 0.882259 0.023 Uiso 1 1 calc R U . . .
C55 C 0.4624(2) 0.52712(15) 0.84416(13) 0.0200(5) Uani 1 1 d . . . . .
H55 H 0.432045 0.510884 0.885333 0.024 Uiso 1 1 calc R U . . .
C56 C 0.3981(2) 0.52480(15) 0.78645(13) 0.0175(5) Uani 1 1 d . . . . .
C561 C 0.2843(2) 0.49065(19) 0.78893(15) 0.0325(7) Uani 1 1 d . . . . .
H561 H 0.238013 0.516536 0.755168 0.039 Uiso 1 1 calc R U . . .
C562 C 0.2269(2) 0.49880(17) 0.85575(16) 0.0291(6) Uani 1 1 d . . . . .
H56A H 0.150658 0.481784 0.851929 0.044 Uiso 1 1 calc R U . . .
H56B H 0.227208 0.549813 0.869037 0.044 Uiso 1 1 calc R U . . .
H56C H 0.265771 0.470074 0.889562 0.044 Uiso 1 1 calc R U . . .
C563 C 0.2903(4) 0.4141(3) 0.7675(3) 0.090(2) Uani 1 1 d . . . . .
H56D H 0.326843 0.411165 0.723835 0.135 Uiso 1 1 calc R U . . .
H56E H 0.215520 0.394331 0.763923 0.135 Uiso 1 1 calc R U . . .
H56F H 0.332312 0.386249 0.800452 0.135 Uiso 1 1 calc R U . . .
C61 C 0.1556(2) 0.56858(15) 0.55596(12) 0.0159(5) Uani 1 1 d . . . . .
C62 C 0.0798(2) 0.51185(15) 0.55319(13) 0.0189(5) Uani 1 1 d . . . . .
C621 C 0.1026(2) 0.43638(16) 0.58035(14) 0.0245(6) Uani 1 1 d . . . . .
H621 H 0.174423 0.437395 0.604895 0.029 Uiso 1 1 calc R U . . .
C622 C 0.0127(4) 0.4109(2) 0.6288(2) 0.0461(10) Uani 1 1 d . . . . .
H62A H 0.010781 0.442947 0.667814 0.069 Uiso 1 1 calc R U . . .
H62B H 0.028877 0.361385 0.643389 0.069 Uiso 1 1 calc R U . . .
H62C H -0.058974 0.411929 0.606191 0.069 Uiso 1 1 calc R U . . .
C623 C 0.1122(3) 0.38214(18) 0.52253(16) 0.0317(7) Uani 1 1 d . . . . .
H62D H 0.042426 0.380597 0.497797 0.048 Uiso 1 1 calc R U . . .
H62E H 0.128580 0.334009 0.540476 0.048 Uiso 1 1 calc R U . . .
H62F H 0.171644 0.397179 0.492379 0.048 Uiso 1 1 calc R U . . .
C63 C -0.0211(2) 0.52506(18) 0.52185(14) 0.0252(6) Uani 1 1 d . . . . .
H63 H -0.074505 0.487586 0.519465 0.030 Uiso 1 1 calc R U . . .
C64 C -0.0442(2) 0.59148(19) 0.49441(15) 0.0298(7) Uani 1 1 d . . . . .
H64 H -0.113813 0.599715 0.474004 0.036 Uiso 1 1 calc R U . . .
C65 C 0.0329(2) 0.64634(18) 0.49625(14) 0.0276(6) Uani 1 1 d . . . . .
H65 H 0.015920 0.691802 0.476663 0.033 Uiso 1 1 calc R U . . .
C66 C 0.1355(2) 0.63609(14) 0.52644(13) 0.0187(5) Uani 1 1 d . . . . .
C661 C 0.2223(3) 0.69497(15) 0.52422(13) 0.0248(6) Uani 1 1 d . . . . .
H661 H 0.262991 0.693610 0.567708 0.030 Uiso 1 1 calc R U . . .
C662 C 0.1742(3) 0.77100(18) 0.51644(16) 0.0360(8) Uani 1 1 d . . . . .
H66A H 0.140358 0.775732 0.472131 0.054 Uiso 1 1 calc R U . . .
H66B H 0.233250 0.806832 0.521197 0.054 Uiso 1 1 calc R U . . .
H66C H 0.118270 0.779157 0.551017 0.054 Uiso 1 1 calc R U . . .
C663 C 0.3057(3) 0.67921(18) 0.46860(16) 0.0334(7) Uani 1 1 d . . . . .
H66D H 0.340528 0.632195 0.476727 0.050 Uiso 1 1 calc R U . . .
H66E H 0.362287 0.717051 0.468162 0.050 Uiso 1 1 calc R U . . .
H66F H 0.267739 0.678295 0.425323 0.050 Uiso 1 1 calc R U . . .
P1 P 0.63354(5) 0.43111(4) 0.45899(3) 0.01672(14) Uani 1 1 d . . . . .
F1 F 0.65753(18) 0.51489(10) 0.46945(9) 0.0355(4) Uani 1 1 d . . . . .
F2 F 0.61146(13) 0.34628(9) 0.44840(8) 0.0251(3) Uani 1 1 d . . . . .
F3 F 0.50778(14) 0.44800(11) 0.44175(9) 0.0332(4) Uani 1 1 d . . . . .
F4 F 0.66408(14) 0.43831(10) 0.38098(8) 0.0262(4) Uani 1 1 d . . . . .
F5 F 0.76027(12) 0.41326(9) 0.47564(8) 0.0249(4) Uani 1 1 d . . . . .
F6 F 0.60325(14) 0.42198(9) 0.53661(8) 0.0266(4) Uani 1 1 d . . . . .
C01 C 0.3180(3) 0.2385(2) 0.6001(2) 0.0411(8) Uani 1 1 d . . . . .
H01A H 0.266267 0.220935 0.565390 0.049 Uiso 1 1 calc R U . . .
H01B H 0.364915 0.197363 0.614011 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl 0.24342(10) 0.26960(6) 0.66871(5) 0.0569(3) Uani 1 1 d . . . . .
Cl2 Cl 0.40127(7) 0.30677(5) 0.56621(4) 0.03843(19) 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 C1 1.897(2) . ?
Cu1 N2 2.097(2) . ?
Cu1 N1 2.115(2) . ?
Cu1 N3 2.185(2) . ?
N1 C12 1.336(3) . ?
N1 C16 1.344(3) . ?
N2 C22 1.336(3) . ?
N2 C26 1.344(4) . ?
N3 C31 1.466(4) . ?
N3 C21 1.473(3) . ?
N3 C11 1.477(3) . ?
N4 C41 1.456(4) . ?
N4 C27 1.457(4) . ?
N4 C17 1.469(4) . ?
N5 C1 1.364(3) . ?
N5 C2 1.391(3) . ?
N5 C51 1.447(3) . ?
N6 C1 1.372(3) . ?
N6 C3 1.387(3) . ?
N6 C61 1.443(3) . ?
C2 C3 1.340(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C11 C12 1.503(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.385(4) . ?
C13 C14 1.368(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.506(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.505(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.388(4) . ?
C23 C24 1.370(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.518(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C51 C56 1.402(4) . ?
C51 C52 1.402(3) . ?
C52 C53 1.396(3) . ?
C52 C521 1.522(4) . ?
C521 C523 1.521(5) . ?
C521 C522 1.533(5) . ?
C521 H521 1.0000 . ?
C522 H52A 0.9800 . ?
C522 H52B 0.9800 . ?
C522 H52C 0.9800 . ?
C523 H52D 0.9800 . ?
C523 H52E 0.9800 . ?
C523 H52F 0.9800 . ?
C53 C54 1.374(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(4) . ?
C55 H55 0.9500 . ?
C56 C561 1.518(4) . ?
C561 C563 1.480(6) . ?
C561 C562 1.513(4) . ?
C561 H561 1.0000 . ?
C562 H56A 0.9800 . ?
C562 H56B 0.9800 . ?
C562 H56C 0.9800 . ?
C563 H56D 0.9800 . ?
C563 H56E 0.9800 . ?
C563 H56F 0.9800 . ?
C61 C62 1.396(4) . ?
C61 C66 1.402(4) . ?
C62 C63 1.396(4) . ?
C62 C621 1.523(4) . ?
C621 C622 1.532(4) . ?
C621 C623 1.535(4) . ?
C621 H621 1.0000 . ?
C622 H62A 0.9800 . ?
C622 H62B 0.9800 . ?
C622 H62C 0.9800 . ?
C623 H62D 0.9800 . ?
C623 H62E 0.9800 . ?
C623 H62F 0.9800 . ?
C63 C64 1.374(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.396(4) . ?
C65 H65 0.9500 . ?
C66 C661 1.514(4) . ?
C661 C662 1.530(4) . ?
C661 C663 1.531(4) . ?
C661 H661 1.0000 . ?
C662 H66A 0.9800 . ?
C662 H66B 0.9800 . ?
C662 H66C 0.9800 . ?
C663 H66D 0.9800 . ?
C663 H66E 0.9800 . ?
C663 H66F 0.9800 . ?
P1 F1 1.5902(19) . ?
P1 F3 1.5944(18) . ?
P1 F6 1.6030(17) . ?
P1 F2 1.6053(18) . ?
P1 F5 1.6066(17) . ?
P1 F4 1.6077(16) . ?
C01 Cl1 1.740(4) . ?
C01 Cl2 1.752(4) . ?
C01 H01A 0.9900 . ?
C01 H01B 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
C1 Cu1 N2 131.85(9) . . ?
C1 Cu1 N1 138.22(9) . . ?
N2 Cu1 N1 80.32(8) . . ?
C1 Cu1 N3 123.83(10) . . ?
N2 Cu1 N3 81.39(9) . . ?
N1 Cu1 N3 80.76(8) . . ?
C12 N1 C16 118.6(2) . . ?
C12 N1 Cu1 114.13(17) . . ?
C16 N1 Cu1 125.10(18) . . ?
C22 N2 C26 119.1(2) . . ?
C22 N2 Cu1 113.86(18) . . ?
C26 N2 Cu1 126.11(18) . . ?
C31 N3 C21 109.5(2) . . ?
C31 N3 C11 108.1(2) . . ?
C21 N3 C11 112.9(2) . . ?
C31 N3 Cu1 115.39(17) . . ?
C21 N3 Cu1 104.30(15) . . ?
C11 N3 Cu1 106.71(14) . . ?
C41 N4 C27 114.2(2) . . ?
C41 N4 C17 114.5(2) . . ?
C27 N4 C17 117.5(2) . . ?
C1 N5 C2 112.1(2) . . ?
C1 N5 C51 125.8(2) . . ?
C2 N5 C51 122.1(2) . . ?
C1 N6 C3 111.9(2) . . ?
C1 N6 C61 124.9(2) . . ?
C3 N6 C61 122.6(2) . . ?
N5 C1 N6 102.7(2) . . ?
N5 C1 Cu1 128.16(17) . . ?
N6 C1 Cu1 128.98(18) . . ?
C3 C2 N5 106.6(2) . . ?
C3 C2 H2 126.7 . . ?
N5 C2 H2 126.7 . . ?
C2 C3 N6 106.8(2) . . ?
C2 C3 H3 126.6 . . ?
N6 C3 H3 126.6 . . ?
N3 C11 C12 113.6(2) . . ?
N3 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N3 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 C13 122.7(3) . . ?
N1 C12 C11 116.8(2) . . ?
C13 C12 C11 120.5(2) . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N1 C16 C15 121.5(3) . . ?
N1 C16 C17 117.5(2) . . ?
C15 C16 C17 120.9(2) . . ?
N4 C17 C16 116.7(2) . . ?
N4 C17 H17A 108.1 . . ?
C16 C17 H17A 108.1 . . ?
N4 C17 H17B 108.1 . . ?
C16 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
N3 C21 C22 114.2(2) . . ?
N3 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N3 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N2 C22 C23 121.9(3) . . ?
N2 C22 C21 116.2(2) . . ?
C23 C22 C21 121.8(2) . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 119.0(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N2 C26 C25 121.4(3) . . ?
N2 C26 C27 117.4(2) . . ?
C25 C26 C27 121.2(3) . . ?
N4 C27 C26 117.0(2) . . ?
N4 C27 H27A 108.0 . . ?
C26 C27 H27A 108.0 . . ?
N4 C27 H27B 108.0 . . ?
C26 C27 H27B 108.0 . . ?
H27A C27 H27B 107.3 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C56 C51 C52 122.1(2) . . ?
C56 C51 N5 119.6(2) . . ?
C52 C51 N5 118.2(2) . . ?
C53 C52 C51 117.2(2) . . ?
C53 C52 C521 119.3(2) . . ?
C51 C52 C521 123.5(2) . . ?
C523 C521 C52 111.0(3) . . ?
C523 C521 C522 110.5(3) . . ?
C52 C521 C522 110.4(2) . . ?
C523 C521 H521 108.3 . . ?
C52 C521 H521 108.3 . . ?
C522 C521 H521 108.3 . . ?
C521 C522 H52A 109.5 . . ?
C521 C522 H52B 109.5 . . ?
H52A C522 H52B 109.5 . . ?
C521 C522 H52C 109.5 . . ?
H52A C522 H52C 109.5 . . ?
H52B C522 H52C 109.5 . . ?
C521 C523 H52D 109.5 . . ?
C521 C523 H52E 109.5 . . ?
H52D C523 H52E 109.5 . . ?
C521 C523 H52F 109.5 . . ?
H52D C523 H52F 109.5 . . ?
H52E C523 H52F 109.5 . . ?
C54 C53 C52 121.8(2) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C53 C54 C55 119.8(2) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 121.2(2) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C51 117.8(2) . . ?
C55 C56 C561 119.6(2) . . ?
C51 C56 C561 122.5(2) . . ?
C563 C561 C562 111.9(3) . . ?
C563 C561 C56 110.1(3) . . ?
C562 C561 C56 113.9(2) . . ?
C563 C561 H561 106.8 . . ?
C562 C561 H561 106.8 . . ?
C56 C561 H561 106.8 . . ?
C561 C562 H56A 109.5 . . ?
C561 C562 H56B 109.5 . . ?
H56A C562 H56B 109.5 . . ?
C561 C562 H56C 109.5 . . ?
H56A C562 H56C 109.5 . . ?
H56B C562 H56C 109.5 . . ?
C561 C563 H56D 109.5 . . ?
C561 C563 H56E 109.5 . . ?
H56D C563 H56E 109.5 . . ?
C561 C563 H56F 109.5 . . ?
H56D C563 H56F 109.5 . . ?
H56E C563 H56F 109.5 . . ?
C62 C61 C66 122.6(2) . . ?
C62 C61 N6 118.4(2) . . ?
C66 C61 N6 119.1(2) . . ?
C61 C62 C63 117.6(3) . . ?
C61 C62 C621 123.7(2) . . ?
C63 C62 C621 118.6(3) . . ?
C62 C621 C622 112.3(3) . . ?
C62 C621 C623 110.1(2) . . ?
C622 C621 C623 109.2(3) . . ?
C62 C621 H621 108.4 . . ?
C622 C621 H621 108.4 . . ?
C623 C621 H621 108.4 . . ?
C621 C622 H62A 109.5 . . ?
C621 C622 H62B 109.5 . . ?
H62A C622 H62B 109.5 . . ?
C621 C622 H62C 109.5 . . ?
H62A C622 H62C 109.5 . . ?
H62B C622 H62C 109.5 . . ?
C621 C623 H62D 109.5 . . ?
C621 C623 H62E 109.5 . . ?
H62D C623 H62E 109.5 . . ?
C621 C623 H62F 109.5 . . ?
H62D C623 H62F 109.5 . . ?
H62E C623 H62F 109.5 . . ?
C64 C63 C62 121.0(3) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C63 C64 C65 120.5(3) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 121.0(3) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C65 C66 C61 117.2(3) . . ?
C65 C66 C661 120.6(3) . . ?
C61 C66 C661 122.1(2) . . ?
C66 C661 C662 113.5(3) . . ?
C66 C661 C663 110.1(2) . . ?
C662 C661 C663 110.7(2) . . ?
C66 C661 H661 107.4 . . ?
C662 C661 H661 107.4 . . ?
C663 C661 H661 107.4 . . ?
C661 C662 H66A 109.5 . . ?
C661 C662 H66B 109.5 . . ?
H66A C662 H66B 109.5 . . ?
C661 C662 H66C 109.5 . . ?
H66A C662 H66C 109.5 . . ?
H66B C662 H66C 109.5 . . ?
C661 C663 H66D 109.5 . . ?
C661 C663 H66E 109.5 . . ?
H66D C663 H66E 109.5 . . ?
C661 C663 H66F 109.5 . . ?
H66D C663 H66F 109.5 . . ?
H66E C663 H66F 109.5 . . ?
F1 P1 F3 90.72(11) . . ?
F1 P1 F6 90.98(10) . . ?
F3 P1 F6 90.60(10) . . ?
F1 P1 F2 179.06(11) . . ?
F3 P1 F2 90.20(10) . . ?
F6 P1 F2 89.23(9) . . ?
F1 P1 F5 89.88(11) . . ?
F3 P1 F5 179.26(11) . . ?
F6 P1 F5 89.83(9) . . ?
F2 P1 F5 89.21(9) . . ?
F1 P1 F4 90.27(10) . . ?
F3 P1 F4 89.69(10) . . ?
F6 P1 F4 178.71(10) . . ?
F2 P1 F4 89.52(9) . . ?
F5 P1 F4 89.86(9) . . ?
Cl1 C01 Cl2 111.5(2) . . ?
Cl1 C01 H01A 109.3 . . ?
Cl2 C01 H01A 109.3 . . ?
Cl1 C01 H01B 109.3 . . ?
Cl2 C01 H01B 109.3 . . ?
H01A C01 H01B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N5 C1 N6 1.1(3) . . . . ?
C51 N5 C1 N6 -176.8(2) . . . . ?
C2 N5 C1 Cu1 -174.86(18) . . . . ?
C51 N5 C1 Cu1 7.2(3) . . . . ?
C3 N6 C1 N5 -1.2(3) . . . . ?
C61 N6 C1 N5 170.3(2) . . . . ?
C3 N6 C1 Cu1 174.68(19) . . . . ?
C61 N6 C1 Cu1 -13.8(4) . . . . ?
N2 Cu1 C1 N5 119.8(2) . . . . ?
N1 Cu1 C1 N5 -11.8(3) . . . . ?
N3 Cu1 C1 N5 -129.2(2) . . . . ?
N2 Cu1 C1 N6 -55.1(3) . . . . ?
N1 Cu1 C1 N6 173.27(18) . . . . ?
N3 Cu1 C1 N6 55.9(2) . . . . ?
C1 N5 C2 C3 -0.6(3) . . . . ?
C51 N5 C2 C3 177.4(2) . . . . ?
N5 C2 C3 N6 -0.2(3) . . . . ?
C1 N6 C3 C2 0.9(3) . . . . ?
C61 N6 C3 C2 -170.9(2) . . . . ?
C31 N3 C11 C12 153.8(2) . . . . ?
C21 N3 C11 C12 -84.9(3) . . . . ?
Cu1 N3 C11 C12 29.1(3) . . . . ?
C16 N1 C12 C13 -2.9(4) . . . . ?
Cu1 N1 C12 C13 -166.9(2) . . . . ?
C16 N1 C12 C11 179.0(2) . . . . ?
Cu1 N1 C12 C11 15.0(3) . . . . ?
N3 C11 C12 N1 -31.0(3) . . . . ?
N3 C11 C12 C13 150.8(3) . . . . ?
N1 C12 C13 C14 1.1(4) . . . . ?
C11 C12 C13 C14 179.1(3) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C12 N1 C16 C15 3.6(4) . . . . ?
Cu1 N1 C16 C15 165.6(2) . . . . ?
C12 N1 C16 C17 -172.5(2) . . . . ?
Cu1 N1 C16 C17 -10.4(3) . . . . ?
C14 C15 C16 N1 -2.3(4) . . . . ?
C14 C15 C16 C17 173.6(3) . . . . ?
C41 N4 C17 C16 57.8(3) . . . . ?
C27 N4 C17 C16 -80.3(3) . . . . ?
N1 C16 C17 N4 95.1(3) . . . . ?
C15 C16 C17 N4 -80.9(3) . . . . ?
C31 N3 C21 C22 -157.9(2) . . . . ?
C11 N3 C21 C22 81.6(3) . . . . ?
Cu1 N3 C21 C22 -33.9(3) . . . . ?
C26 N2 C22 C23 3.0(4) . . . . ?
Cu1 N2 C22 C23 172.7(2) . . . . ?
C26 N2 C22 C21 178.8(2) . . . . ?
Cu1 N2 C22 C21 -11.4(3) . . . . ?
N3 C21 C22 N2 32.5(3) . . . . ?
N3 C21 C22 C23 -151.6(3) . . . . ?
N2 C22 C23 C24 -0.2(4) . . . . ?
C21 C22 C23 C24 -175.8(3) . . . . ?
C22 C23 C24 C25 -1.9(5) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C22 N2 C26 C25 -3.7(4) . . . . ?
Cu1 N2 C26 C25 -172.1(2) . . . . ?
C22 N2 C26 C27 175.8(2) . . . . ?
Cu1 N2 C26 C27 7.4(3) . . . . ?
C24 C25 C26 N2 1.6(4) . . . . ?
C24 C25 C26 C27 -177.9(3) . . . . ?
C41 N4 C27 C26 -58.8(3) . . . . ?
C17 N4 C27 C26 79.5(3) . . . . ?
N2 C26 C27 N4 -92.6(3) . . . . ?
C25 C26 C27 N4 86.8(3) . . . . ?
C1 N5 C51 C56 64.9(3) . . . . ?
C2 N5 C51 C56 -112.8(3) . . . . ?
C1 N5 C51 C52 -118.1(3) . . . . ?
C2 N5 C51 C52 64.2(3) . . . . ?
C56 C51 C52 C53 2.4(4) . . . . ?
N5 C51 C52 C53 -174.6(2) . . . . ?
C56 C51 C52 C521 -178.0(3) . . . . ?
N5 C51 C52 C521 5.0(4) . . . . ?
C53 C52 C521 C523 69.9(3) . . . . ?
C51 C52 C521 C523 -109.7(3) . . . . ?
C53 C52 C521 C522 -53.0(4) . . . . ?
C51 C52 C521 C522 127.5(3) . . . . ?
C51 C52 C53 C54 -3.2(4) . . . . ?
C521 C52 C53 C54 177.2(3) . . . . ?
C52 C53 C54 C55 1.5(4) . . . . ?
C53 C54 C55 C56 1.2(4) . . . . ?
C54 C55 C56 C51 -1.9(4) . . . . ?
C54 C55 C56 C561 174.9(3) . . . . ?
C52 C51 C56 C55 0.1(4) . . . . ?
N5 C51 C56 C55 177.0(2) . . . . ?
C52 C51 C56 C561 -176.6(3) . . . . ?
N5 C51 C56 C561 0.3(4) . . . . ?
C55 C56 C561 C563 -95.1(4) . . . . ?
C51 C56 C561 C563 81.6(4) . . . . ?
C55 C56 C561 C562 31.6(4) . . . . ?
C51 C56 C561 C562 -151.8(3) . . . . ?
C1 N6 C61 C62 -104.2(3) . . . . ?
C3 N6 C61 C62 66.5(3) . . . . ?
C1 N6 C61 C66 77.2(3) . . . . ?
C3 N6 C61 C66 -112.1(3) . . . . ?
C66 C61 C62 C63 -2.6(4) . . . . ?
N6 C61 C62 C63 178.8(2) . . . . ?
C66 C61 C62 C621 175.4(2) . . . . ?
N6 C61 C62 C621 -3.1(4) . . . . ?
C61 C62 C621 C622 127.1(3) . . . . ?
C63 C62 C621 C622 -54.9(4) . . . . ?
C61 C62 C621 C623 -111.0(3) . . . . ?
C63 C62 C621 C623 67.0(3) . . . . ?
C61 C62 C63 C64 0.4(4) . . . . ?
C621 C62 C63 C64 -177.7(3) . . . . ?
C62 C63 C64 C65 1.1(4) . . . . ?
C63 C64 C65 C66 -0.6(4) . . . . ?
C64 C65 C66 C61 -1.4(4) . . . . ?
C64 C65 C66 C661 176.0(3) . . . . ?
C62 C61 C66 C65 3.1(4) . . . . ?
N6 C61 C66 C65 -178.4(2) . . . . ?
C62 C61 C66 C661 -174.3(2) . . . . ?
N6 C61 C66 C661 4.3(4) . . . . ?
C65 C66 C661 C662 25.7(4) . . . . ?
C61 C66 C661 C662 -157.0(2) . . . . ?
C65 C66 C661 C663 -99.0(3) . . . . ?
C61 C66 C661 C663 78.3(3) . . . . ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_jk735
_database_code_depnum_ccdc_archive 'CCDC 2009597'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-06-13 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C43 H50 Cu N6 1+, C24 H20 B 1-, 0.175(C4 H10 O), 0.825(C3 H6 O)'
_chemical_formula_sum            'C70.18 H76.70 B Cu N6 O'
_exptl_crystal_recrystallization_method 
'vapor diffusion in an acetone-diethyl ether system at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1094.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_chemical_absolute_configuration .

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

_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.
;

_cell_length_a                   19.42866(14)
_cell_length_b                   20.15442(13)
_cell_length_c                   30.18361(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11819.09(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41599
_cell_measurement_theta_min      2.9450
_cell_measurement_theta_max      79.4020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             4654
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71255
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.928
_diffrn_reflns_theta_max         77.389
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12385
_reflns_number_gt                11080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_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 > 2sigma(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     
'w=1/[σ²(Fo²)+(0.0471P)²+5.4928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12385
_refine_ls_number_parameters     768
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.40189(2) 0.30959(2) 0.35293(2) 0.01932(6) Uani 1 1 d . . . . .
N1 N 0.37908(6) 0.20881(5) 0.36443(4) 0.0209(2) Uani 1 1 d . . . . .
N2 N 0.29476(6) 0.31065(5) 0.34680(4) 0.0208(2) Uani 1 1 d . . . . .
N3 N 0.39628(6) 0.27678(5) 0.28347(4) 0.0201(2) Uani 1 1 d . . . . .
N4 N 0.29030(6) 0.26375(5) 0.45474(4) 0.0217(2) Uani 1 1 d . . . . .
N5 N 0.53795(6) 0.33471(5) 0.39057(3) 0.0195(2) Uani 1 1 d . . . . .
N6 N 0.48562(6) 0.42613(5) 0.37461(3) 0.0191(2) Uani 1 1 d . . . . .
C1 C 0.47656(7) 0.35919(6) 0.37585(4) 0.0189(2) Uani 1 1 d . . . . .
C2 C 0.58554(7) 0.38517(6) 0.39779(4) 0.0211(3) Uani 1 1 d . . . . .
C3 C 0.55166(7) 0.44419(6) 0.38778(4) 0.0208(3) Uani 1 1 d . . . . .
C4 C 0.58423(8) 0.50556(7) 0.39133(4) 0.0256(3) Uani 1 1 d . . . . .
H4 H 0.561024 0.545850 0.384721 0.031 Uiso 1 1 calc R U . . .
C5 C 0.65251(8) 0.50465(7) 0.40505(5) 0.0295(3) Uani 1 1 d . . . . .
H5 H 0.676561 0.545430 0.408103 0.035 Uiso 1 1 calc R U . . .
C6 C 0.68672(8) 0.44531(8) 0.41447(5) 0.0299(3) Uani 1 1 d . . . . .
H6 H 0.733584 0.446752 0.423388 0.036 Uiso 1 1 calc R U . . .
C7 C 0.65409(7) 0.38455(7) 0.41114(4) 0.0256(3) Uani 1 1 d . . . . .
H7 H 0.677377 0.344274 0.417655 0.031 Uiso 1 1 calc R U . . .
C11 C 0.39947(8) 0.20301(7) 0.28508(5) 0.0274(3) Uani 1 1 d . . . . .
H11A H 0.448166 0.188872 0.283052 0.033 Uiso 1 1 calc R U . . .
H11B H 0.374871 0.184750 0.259070 0.033 Uiso 1 1 calc R U . . .
C12 C 0.36823(7) 0.17445(6) 0.32683(4) 0.0227(3) Uani 1 1 d . . . . .
C13 C 0.33049(7) 0.11601(7) 0.32632(5) 0.0284(3) Uani 1 1 d . . . . .
H13 H 0.323405 0.092407 0.299460 0.034 Uiso 1 1 calc R U . . .
C14 C 0.30332(8) 0.09280(7) 0.36593(5) 0.0326(3) Uani 1 1 d . . . . .
H14 H 0.278408 0.052251 0.366682 0.039 Uiso 1 1 calc R U . . .
C15 C 0.31283(8) 0.12923(7) 0.40434(5) 0.0303(3) Uani 1 1 d . . . . .
H15 H 0.294278 0.114121 0.431660 0.036 Uiso 1 1 calc R U . . .
C16 C 0.34981(7) 0.18811(6) 0.40244(5) 0.0220(3) Uani 1 1 d . . . . .
C17 C 0.35665(7) 0.23253(7) 0.44260(4) 0.0230(3) Uani 1 1 d . . . . .
H17A H 0.373703 0.206040 0.467941 0.028 Uiso 1 1 calc R U . . .
H17B H 0.390937 0.267642 0.436344 0.028 Uiso 1 1 calc R U . . .
C21 C 0.32582(7) 0.29713(8) 0.26954(4) 0.0272(3) Uani 1 1 d . . . . .
H21A H 0.311256 0.269735 0.243981 0.033 Uiso 1 1 calc R U . . .
H21B H 0.326799 0.344042 0.259826 0.033 Uiso 1 1 calc R U . . .
C22 C 0.27421(7) 0.28952(7) 0.30643(4) 0.0231(3) Uani 1 1 d . . . . .
C23 C 0.20948(7) 0.26292(7) 0.29926(5) 0.0272(3) Uani 1 1 d . . . . .
H23 H 0.196406 0.247981 0.270619 0.033 Uiso 1 1 calc R U . . .
C24 C 0.16412(7) 0.25843(7) 0.33448(5) 0.0286(3) Uani 1 1 d . . . . .
H24 H 0.119073 0.241215 0.330250 0.034 Uiso 1 1 calc R U . . .
C25 C 0.18532(7) 0.27938(7) 0.37599(5) 0.0257(3) Uani 1 1 d . . . . .
H25 H 0.154876 0.276900 0.400559 0.031 Uiso 1 1 calc R U . . .
C26 C 0.25171(7) 0.30413(6) 0.38136(4) 0.0217(3) Uani 1 1 d . . . . .
C27 C 0.27795(7) 0.32276(6) 0.42663(4) 0.0224(3) Uani 1 1 d . . . . .
H27A H 0.321421 0.347949 0.423460 0.027 Uiso 1 1 calc R U . . .
H27B H 0.243951 0.351979 0.441325 0.027 Uiso 1 1 calc R U . . .
C31 C 0.45149(7) 0.30597(6) 0.25344(4) 0.0216(3) Uani 1 1 d . . . . .
C32 C 0.44156(8) 0.28522(7) 0.20488(4) 0.0266(3) Uani 1 1 d . . . . .
H32A H 0.442775 0.236722 0.202670 0.040 Uiso 1 1 calc R U . . .
H32B H 0.478537 0.304180 0.186785 0.040 Uiso 1 1 calc R U . . .
H32C H 0.397024 0.301521 0.194201 0.040 Uiso 1 1 calc R U . . .
C33 C 0.52258(7) 0.28286(7) 0.26901(5) 0.0266(3) Uani 1 1 d . . . . .
H33A H 0.526201 0.288553 0.301175 0.040 Uiso 1 1 calc R U . . .
H33B H 0.558237 0.309312 0.254337 0.040 Uiso 1 1 calc R U . . .
H33C H 0.528781 0.235939 0.261500 0.040 Uiso 1 1 calc R U . . .
C34 C 0.45030(8) 0.38162(7) 0.25680(5) 0.0268(3) Uani 1 1 d . . . . .
H34A H 0.405609 0.398224 0.246618 0.040 Uiso 1 1 calc R U . . .
H34B H 0.486920 0.400246 0.238254 0.040 Uiso 1 1 calc R U . . .
H34C H 0.457612 0.394893 0.287675 0.040 Uiso 1 1 calc R U . . .
C41 C 0.28322(7) 0.27872(7) 0.50329(4) 0.0243(3) Uani 1 1 d . . . . .
C42 C 0.20757(8) 0.29575(8) 0.51259(5) 0.0331(3) Uani 1 1 d . . . . .
H42A H 0.195364 0.336828 0.497097 0.050 Uiso 1 1 calc R U . . .
H42B H 0.200940 0.301751 0.544528 0.050 Uiso 1 1 calc R U . . .
H42C H 0.178126 0.259543 0.502088 0.050 Uiso 1 1 calc R U . . .
C43 C 0.32970(8) 0.33593(8) 0.51849(5) 0.0323(3) Uani 1 1 d . . . . .
H43A H 0.377499 0.326238 0.510390 0.049 Uiso 1 1 calc R U . . .
H43B H 0.326220 0.340943 0.550704 0.049 Uiso 1 1 calc R U . . .
H43C H 0.315057 0.377150 0.504067 0.049 Uiso 1 1 calc R U . . .
C44 C 0.30013(8) 0.21643(8) 0.53044(5) 0.0310(3) Uani 1 1 d . . . . .
H44A H 0.277511 0.177849 0.517084 0.047 Uiso 1 1 calc R U . . .
H44B H 0.283632 0.222207 0.560882 0.047 Uiso 1 1 calc R U . . .
H44C H 0.350050 0.209462 0.530700 0.047 Uiso 1 1 calc R U . . .
C51 C 0.54994(7) 0.26450(6) 0.39960(4) 0.0232(3) Uani 1 1 d . . . . .
H51A H 0.598330 0.253815 0.392209 0.028 Uiso 1 1 calc R U . . .
H51B H 0.520090 0.237839 0.379860 0.028 Uiso 1 1 calc R U . . .
C52 C 0.53632(7) 0.24418(7) 0.44708(5) 0.0241(3) Uani 1 1 d . . . . .
C53 C 0.53384(8) 0.17673(8) 0.45667(6) 0.0341(3) Uani 1 1 d . . . . .
H53 H 0.539946 0.145196 0.433603 0.041 Uiso 1 1 calc R U . . .
C54 C 0.52245(9) 0.15516(9) 0.49984(6) 0.0444(4) Uani 1 1 d . . . . .
H54 H 0.520752 0.108993 0.506097 0.053 Uiso 1 1 calc R U . . .
C55 C 0.51366(9) 0.20037(10) 0.53351(6) 0.0449(4) Uani 1 1 d . . . . .
H55 H 0.505910 0.185485 0.562954 0.054 Uiso 1 1 calc R U . . .
C56 C 0.51611(8) 0.26736(9) 0.52440(5) 0.0377(4) Uani 1 1 d . . . . .
H56 H 0.510148 0.298626 0.547636 0.045 Uiso 1 1 calc R U . . .
C57 C 0.52732(7) 0.28941(8) 0.48120(5) 0.0286(3) Uani 1 1 d . . . . .
H57 H 0.528801 0.335633 0.475132 0.034 Uiso 1 1 calc R U . . .
C61 C 0.43147(7) 0.47283(6) 0.36279(4) 0.0218(3) Uani 1 1 d . . . . .
H61A H 0.391537 0.447896 0.351047 0.026 Uiso 1 1 calc R U . . .
H61B H 0.448431 0.502352 0.338964 0.026 Uiso 1 1 calc R U . . .
C62 C 0.40817(7) 0.51472(6) 0.40154(4) 0.0211(3) Uani 1 1 d . . . . .
C63 C 0.41574(8) 0.49328(8) 0.44507(5) 0.0313(3) Uani 1 1 d . . . . .
H63 H 0.436727 0.451647 0.451020 0.038 Uiso 1 1 calc R U . . .
C64 C 0.39270(9) 0.53256(9) 0.47991(5) 0.0385(4) Uani 1 1 d . . . . .
H64 H 0.398339 0.517849 0.509596 0.046 Uiso 1 1 calc R U . . .
C65 C 0.36168(8) 0.59283(8) 0.47152(5) 0.0340(3) Uani 1 1 d . . . . .
H65 H 0.345536 0.619348 0.495373 0.041 Uiso 1 1 calc R U . . .
C66 C 0.35410(8) 0.61456(7) 0.42842(5) 0.0294(3) Uani 1 1 d . . . . .
H66 H 0.333058 0.656225 0.422662 0.035 Uiso 1 1 calc R U . . .
C67 C 0.37714(7) 0.57575(7) 0.39353(5) 0.0248(3) Uani 1 1 d . . . . .
H67 H 0.371687 0.590929 0.363945 0.030 Uiso 1 1 calc R U . . .
B1 B 0.66736(8) 0.05565(7) 0.30403(5) 0.0241(3) Uani 1 1 d . . . . .
C011 C 0.59548(7) 0.06748(6) 0.27632(5) 0.0246(3) Uani 1 1 d . . . . .
C012 C 0.59395(7) 0.10587(7) 0.23722(5) 0.0266(3) Uani 1 1 d . . . . .
H012 H 0.634851 0.127759 0.228071 0.032 Uiso 1 1 calc R U . . .
C013 C 0.53486(8) 0.11294(7) 0.21151(5) 0.0292(3) Uani 1 1 d . . . . .
H013 H 0.536051 0.139530 0.185534 0.035 Uiso 1 1 calc R U . . .
C014 C 0.47445(8) 0.08143(7) 0.22361(5) 0.0308(3) Uani 1 1 d . . . . .
H014 H 0.434424 0.085165 0.205705 0.037 Uiso 1 1 calc R U . . .
C015 C 0.47326(8) 0.04431(7) 0.26229(5) 0.0305(3) Uani 1 1 d . . . . .
H015 H 0.432004 0.022892 0.271282 0.037 Uiso 1 1 calc R U . . .
C016 C 0.53260(7) 0.03840(7) 0.28799(5) 0.0279(3) Uani 1 1 d . . . . .
H016 H 0.530247 0.013474 0.314656 0.033 Uiso 1 1 calc R U . . .
C021 C 0.65168(7) 0.01912(7) 0.35196(5) 0.0253(3) Uani 1 1 d . . . . .
C022 C 0.63730(8) -0.04908(7) 0.35430(5) 0.0302(3) Uani 1 1 d . . . . .
H022 H 0.636874 -0.073932 0.327561 0.036 Uiso 1 1 calc R U . . .
C023 C 0.62364(8) -0.08203(7) 0.39379(5) 0.0312(3) Uani 1 1 d . . . . .
H023 H 0.613799 -0.128197 0.393580 0.037 Uiso 1 1 calc R U . . .
C024 C 0.62441(8) -0.04736(8) 0.43357(5) 0.0322(3) Uani 1 1 d . . . . .
H024 H 0.615286 -0.069503 0.460725 0.039 Uiso 1 1 calc R U . . .
C025 C 0.63871(8) 0.02005(8) 0.43303(5) 0.0338(3) Uani 1 1 d . . . . .
H025 H 0.639736 0.044372 0.459984 0.041 Uiso 1 1 calc R U . . .
C026 C 0.65160(7) 0.05221(7) 0.39289(5) 0.0287(3) Uani 1 1 d . . . . .
H026 H 0.660705 0.098521 0.393298 0.034 Uiso 1 1 calc R U . . .
C031 C 0.71987(7) 0.00731(7) 0.27544(5) 0.0255(3) Uani 1 1 d . . . . .
C032 C 0.77448(8) -0.02536(8) 0.29669(5) 0.0327(3) Uani 1 1 d . . . . .
H032 H 0.779118 -0.020211 0.327834 0.039 Uiso 1 1 calc R U . . .
C033 C 0.82208(8) -0.06477(8) 0.27469(6) 0.0361(3) Uani 1 1 d . . . . .
H033 H 0.858540 -0.085130 0.290656 0.043 Uiso 1 1 calc R U . . .
C034 C 0.81626(8) -0.07433(7) 0.22942(5) 0.0338(3) Uani 1 1 d . . . . .
H034 H 0.848743 -0.100893 0.213966 0.041 Uiso 1 1 calc R U . . .
C035 C 0.76231(8) -0.04450(7) 0.20707(5) 0.0317(3) Uani 1 1 d . . . . .
H035 H 0.757171 -0.051357 0.176108 0.038 Uiso 1 1 calc R U . . .
C036 C 0.71539(8) -0.00443(7) 0.22965(5) 0.0270(3) Uani 1 1 d . . . . .
H036 H 0.679025 0.015667 0.213442 0.032 Uiso 1 1 calc R U . . .
C041 C 0.70478(7) 0.12762(7) 0.31448(4) 0.0238(3) Uani 1 1 d . . . . .
C042 C 0.66791(8) 0.18731(7) 0.31595(5) 0.0260(3) Uani 1 1 d . . . . .
H042 H 0.620740 0.186846 0.307680 0.031 Uiso 1 1 calc R U . . .
C043 C 0.69726(8) 0.24746(7) 0.32902(4) 0.0279(3) Uani 1 1 d . . . . .
H043 H 0.670552 0.286943 0.328594 0.033 Uiso 1 1 calc R U . . .
C044 C 0.76527(8) 0.24952(7) 0.34260(4) 0.0299(3) Uani 1 1 d . . . . .
H044 H 0.785376 0.289995 0.352233 0.036 Uiso 1 1 calc R U . . .
C045 C 0.80345(8) 0.19157(8) 0.34190(5) 0.0313(3) Uani 1 1 d . . . . .
H045 H 0.850075 0.192127 0.351383 0.038 Uiso 1 1 calc R U . . .
C046 C 0.77401(7) 0.13244(7) 0.32739(5) 0.0278(3) Uani 1 1 d . . . . .
H046 H 0.801915 0.093781 0.326176 0.033 Uiso 1 1 calc R U . . .
O1A O 0.35415(11) -0.05850(11) 0.43799(8) 0.0631(6) Uani 0.825(3) 1 d D U P A 1
C1A C 0.40245(18) -0.03670(17) 0.41755(13) 0.0393(8) Uani 0.825(3) 1 d D U P A
1
C2A C 0.42294(17) -0.06361(15) 0.37374(10) 0.0479(6) Uani 0.825(3) 1 d D U P A
1
H2AA H 0.396711 -0.104119 0.367609 0.072 Uiso 0.825(3) 1 calc R U P A 1
H2AB H 0.472238 -0.073894 0.373962 0.072 Uiso 0.825(3) 1 calc R U P A 1
H2AC H 0.413399 -0.030599 0.350704 0.072 Uiso 0.825(3) 1 calc R U P A 1
C3A C 0.44421(13) 0.01899(12) 0.43556(10) 0.0595(8) Uani 0.825(3) 1 d D U P A 1
H3AA H 0.421892 0.036726 0.462159 0.089 Uiso 0.825(3) 1 calc R U P A 1
H3AB H 0.447943 0.054081 0.413213 0.089 Uiso 0.825(3) 1 calc R U P A 1
H3AC H 0.490294 0.002841 0.443169 0.089 Uiso 0.825(3) 1 calc R U P A 1
O1E O 0.3710(7) -0.0404(7) 0.4181(4) 0.047(3) Uani 0.175(3) 1 d D U P A 2
C1E C 0.4376(7) -0.0361(6) 0.3995(4) 0.043(2) Uani 0.175(3) 1 d D U P A 2
H1EA H 0.472590 -0.044236 0.422711 0.051 Uiso 0.175(3) 1 calc R U P A 2
H1EB H 0.445103 0.009000 0.387412 0.051 Uiso 0.175(3) 1 calc R U P A 2
C2E C 0.3643(5) 0.0002(5) 0.4553(3) 0.039(2) Uani 0.175(3) 1 d D U P A 2
H2EA H 0.376619 0.046555 0.447706 0.047 Uiso 0.175(3) 1 calc R U P A 2
H2EB H 0.395334 -0.015167 0.479177 0.047 Uiso 0.175(3) 1 calc R U P A 2
C3E C 0.4455(7) -0.0871(7) 0.3626(5) 0.047(3) Uani 0.175(3) 1 d D U P A 2
H3EA H 0.492396 -0.085204 0.350792 0.071 Uiso 0.175(3) 1 calc R U P A 2
H3EB H 0.412521 -0.077423 0.338931 0.071 Uiso 0.175(3) 1 calc R U P A 2
H3EC H 0.436573 -0.131569 0.374488 0.071 Uiso 0.175(3) 1 calc R U P A 2
C4E C 0.2888(5) -0.0035(5) 0.4706(4) 0.046(3) Uani 0.175(3) 1 d D U P A 2
H4EA H 0.258844 -0.009515 0.444766 0.069 Uiso 0.175(3) 1 calc R U P A 2
H4EB H 0.276425 0.037670 0.485880 0.069 Uiso 0.175(3) 1 calc R U P A 2
H4EC H 0.283082 -0.041125 0.490833 0.069 Uiso 0.175(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.8929(13) . ?
Cu1 N2 2.0898(12) . ?
Cu1 N1 2.1078(11) . ?
Cu1 N3 2.2010(11) . ?
N1 C12 1.3463(17) . ?
N1 C16 1.3466(17) . ?
N2 C26 1.3433(17) . ?
N2 C22 1.3510(17) . ?
N3 C11 1.4887(17) . ?
N3 C21 1.4896(17) . ?
N3 C31 1.5228(17) . ?
N4 C17 1.4805(17) . ?
N4 C27 1.4805(16) . ?
N4 C41 1.5025(16) . ?
N5 C1 1.3651(17) . ?
N5 C2 1.3917(17) . ?
N5 C51 1.4596(16) . ?
N6 C1 1.3611(16) . ?
N6 C3 1.3916(17) . ?
N6 C61 1.4560(16) . ?
C2 C7 1.3914(19) . ?
C2 C3 1.3928(18) . ?
C3 C4 1.3935(18) . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C11 C12 1.5126(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3874(19) . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3885(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.5127(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.5063(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.3842(19) . ?
C23 C24 1.384(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.5059(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C34 1.5281(18) . ?
C31 C33 1.5315(19) . ?
C31 C32 1.5364(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C43 1.535(2) . ?
C41 C44 1.535(2) . ?
C41 C42 1.535(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C52 1.5139(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.386(2) . ?
C52 C53 1.391(2) . ?
C53 C54 1.391(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.394(2) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C61 C62 1.5118(18) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C67 1.3909(18) . ?
C62 C63 1.3911(19) . ?
C63 C64 1.390(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.380(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.386(2) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
B1 C011 1.645(2) . ?
B1 C021 1.651(2) . ?
B1 C041 1.653(2) . ?
B1 C031 1.654(2) . ?
C011 C016 1.400(2) . ?
C011 C012 1.412(2) . ?
C012 C013 1.393(2) . ?
C012 H012 0.9500 . ?
C013 C014 1.384(2) . ?
C013 H013 0.9500 . ?
C014 C015 1.387(2) . ?
C014 H014 0.9500 . ?
C015 C016 1.395(2) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C021 C026 1.404(2) . ?
C021 C022 1.404(2) . ?
C022 C023 1.390(2) . ?
C022 H022 0.9500 . ?
C023 C024 1.389(2) . ?
C023 H023 0.9500 . ?
C024 C025 1.387(2) . ?
C024 H024 0.9500 . ?
C025 C026 1.397(2) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C031 C032 1.404(2) . ?
C031 C036 1.4048(19) . ?
C032 C033 1.388(2) . ?
C032 H032 0.9500 . ?
C033 C034 1.385(2) . ?
C033 H033 0.9500 . ?
C034 C035 1.384(2) . ?
C034 H034 0.9500 . ?
C035 C036 1.396(2) . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C041 C042 1.4007(19) . ?
C041 C046 1.404(2) . ?
C042 C043 1.3966(19) . ?
C042 H042 0.9500 . ?
C043 C044 1.384(2) . ?
C043 H043 0.9500 . ?
C044 C045 1.384(2) . ?
C044 H044 0.9500 . ?
C045 C046 1.393(2) . ?
C045 H045 0.9500 . ?
C046 H046 0.9500 . ?
O1A C1A 1.206(4) . ?
C1A C2A 1.484(5) . ?
C1A C3A 1.488(4) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
O1E C2E 1.395(13) . ?
O1E C1E 1.413(12) . ?
C1E C3E 1.522(13) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2E C4E 1.540(12) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E H3EA 0.9800 . ?
C3E H3EB 0.9800 . ?
C3E H3EC 0.9800 . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?

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 N2 142.21(5) . . ?
C1 Cu1 N1 127.58(5) . . ?
N2 Cu1 N1 79.34(4) . . ?
C1 Cu1 N3 123.02(5) . . ?
N2 Cu1 N3 82.50(4) . . ?
N1 Cu1 N3 81.78(4) . . ?
C12 N1 C16 119.53(11) . . ?
C12 N1 Cu1 112.94(9) . . ?
C16 N1 Cu1 121.85(9) . . ?
C26 N2 C22 119.05(12) . . ?
C26 N2 Cu1 123.39(9) . . ?
C22 N2 Cu1 111.77(9) . . ?
C11 N3 C21 108.82(11) . . ?
C11 N3 C31 112.08(10) . . ?
C21 N3 C31 111.90(10) . . ?
C11 N3 Cu1 105.48(8) . . ?
C21 N3 Cu1 103.39(8) . . ?
C31 N3 Cu1 114.58(8) . . ?
C17 N4 C27 109.91(10) . . ?
C17 N4 C41 113.99(10) . . ?
C27 N4 C41 112.51(10) . . ?
C1 N5 C2 111.55(10) . . ?
C1 N5 C51 123.40(11) . . ?
C2 N5 C51 124.97(11) . . ?
C1 N6 C3 111.76(11) . . ?
C1 N6 C61 123.64(11) . . ?
C3 N6 C61 124.54(11) . . ?
N6 C1 N5 104.73(11) . . ?
N6 C1 Cu1 127.78(9) . . ?
N5 C1 Cu1 126.71(9) . . ?
C7 C2 N5 132.44(13) . . ?
C7 C2 C3 121.52(13) . . ?
N5 C2 C3 106.03(11) . . ?
N6 C3 C2 105.92(11) . . ?
N6 C3 C4 132.29(12) . . ?
C2 C3 C4 121.79(13) . . ?
C5 C4 C3 116.40(13) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
C4 C5 C6 121.73(13) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 121.68(13) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 116.88(13) . . ?
C6 C7 H7 121.6 . . ?
C2 C7 H7 121.6 . . ?
N3 C11 C12 112.99(11) . . ?
N3 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 C13 121.92(13) . . ?
N1 C12 C11 116.34(11) . . ?
C13 C12 C11 121.74(12) . . ?
C12 C13 C14 118.53(13) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 119.45(13) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.19(13) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N1 C16 C15 121.23(13) . . ?
N1 C16 C17 117.53(11) . . ?
C15 C16 C17 121.21(12) . . ?
N4 C17 C16 111.93(11) . . ?
N4 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
N4 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N3 C21 C22 112.02(11) . . ?
N3 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N3 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N2 C22 C23 122.11(13) . . ?
N2 C22 C21 115.97(12) . . ?
C23 C22 C21 121.91(12) . . ?
C24 C23 C22 118.93(13) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 119.05(13) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 119.36(13) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N2 C26 C25 121.42(12) . . ?
N2 C26 C27 118.00(12) . . ?
C25 C26 C27 120.56(12) . . ?
N4 C27 C26 112.01(11) . . ?
N4 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
N4 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N3 C31 C34 109.59(11) . . ?
N3 C31 C33 109.57(10) . . ?
C34 C31 C33 107.26(11) . . ?
N3 C31 C32 111.98(11) . . ?
C34 C31 C32 109.45(11) . . ?
C33 C31 C32 108.87(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C41 C43 112.86(11) . . ?
N4 C41 C44 109.69(11) . . ?
C43 C41 C44 109.21(12) . . ?
N4 C41 C42 108.11(11) . . ?
C43 C41 C42 109.93(12) . . ?
C44 C41 C42 106.87(12) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C51 C52 114.28(11) . . ?
N5 C51 H51A 108.7 . . ?
C52 C51 H51A 108.7 . . ?
N5 C51 H51B 108.7 . . ?
C52 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C57 C52 C53 118.93(14) . . ?
C57 C52 C51 123.19(12) . . ?
C53 C52 C51 117.87(13) . . ?
C52 C53 C54 120.38(16) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C55 C54 C53 120.31(16) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 119.80(15) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C57 120.26(17) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 120.32(15) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
N6 C61 C62 112.83(10) . . ?
N6 C61 H61A 109.0 . . ?
C62 C61 H61A 109.0 . . ?
N6 C61 H61B 109.0 . . ?
C62 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C67 C62 C63 118.99(13) . . ?
C67 C62 C61 119.29(12) . . ?
C63 C62 C61 121.70(12) . . ?
C64 C63 C62 120.23(13) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 120.20(14) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 119.94(14) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C67 120.16(13) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C62 120.47(13) . . ?
C66 C67 H67 119.8 . . ?
C62 C67 H67 119.8 . . ?
C011 B1 C021 110.69(12) . . ?
C011 B1 C041 110.07(11) . . ?
C021 B1 C041 107.78(11) . . ?
C011 B1 C031 110.11(11) . . ?
C021 B1 C031 107.96(11) . . ?
C041 B1 C031 110.18(11) . . ?
C016 C011 C012 114.92(13) . . ?
C016 C011 B1 123.52(13) . . ?
C012 C011 B1 121.49(12) . . ?
C013 C012 C011 122.63(14) . . ?
C013 C012 H012 118.7 . . ?
C011 C012 H012 118.7 . . ?
C014 C013 C012 120.34(14) . . ?
C014 C013 H013 119.8 . . ?
C012 C013 H013 119.8 . . ?
C013 C014 C015 118.95(14) . . ?
C013 C014 H014 120.5 . . ?
C015 C014 H014 120.5 . . ?
C014 C015 C016 120.03(14) . . ?
C014 C015 H015 120.0 . . ?
C016 C015 H015 120.0 . . ?
C015 C016 C011 123.08(14) . . ?
C015 C016 H016 118.5 . . ?
C011 C016 H016 118.5 . . ?
C026 C021 C022 114.86(13) . . ?
C026 C021 B1 124.00(12) . . ?
C022 C021 B1 121.15(12) . . ?
C023 C022 C021 123.29(14) . . ?
C023 C022 H022 118.4 . . ?
C021 C022 H022 118.4 . . ?
C024 C023 C022 119.92(14) . . ?
C024 C023 H023 120.0 . . ?
C022 C023 H023 120.0 . . ?
C025 C024 C023 119.00(14) . . ?
C025 C024 H024 120.5 . . ?
C023 C024 H024 120.5 . . ?
C024 C025 C026 120.04(14) . . ?
C024 C025 H025 120.0 . . ?
C026 C025 H025 120.0 . . ?
C025 C026 C021 122.89(14) . . ?
C025 C026 H026 118.6 . . ?
C021 C026 H026 118.6 . . ?
C032 C031 C036 114.67(13) . . ?
C032 C031 B1 120.27(12) . . ?
C036 C031 B1 125.05(13) . . ?
C033 C032 C031 123.59(15) . . ?
C033 C032 H032 118.2 . . ?
C031 C032 H032 118.2 . . ?
C034 C033 C032 119.82(15) . . ?
C034 C033 H033 120.1 . . ?
C032 C033 H033 120.1 . . ?
C035 C034 C033 118.84(14) . . ?
C035 C034 H034 120.6 . . ?
C033 C034 H034 120.6 . . ?
C034 C035 C036 120.54(14) . . ?
C034 C035 H035 119.7 . . ?
C036 C035 H035 119.7 . . ?
C035 C036 C031 122.50(14) . . ?
C035 C036 H036 118.7 . . ?
C031 C036 H036 118.7 . . ?
C042 C041 C046 114.94(13) . . ?
C042 C041 B1 122.33(12) . . ?
C046 C041 B1 122.35(12) . . ?
C043 C042 C041 123.08(14) . . ?
C043 C042 H042 118.5 . . ?
C041 C042 H042 118.5 . . ?
C044 C043 C042 119.96(14) . . ?
C044 C043 H043 120.0 . . ?
C042 C043 H043 120.0 . . ?
C045 C044 C043 118.81(13) . . ?
C045 C044 H044 120.6 . . ?
C043 C044 H044 120.6 . . ?
C044 C045 C046 120.45(14) . . ?
C044 C045 H045 119.8 . . ?
C046 C045 H045 119.8 . . ?
C045 C046 C041 122.70(14) . . ?
C045 C046 H046 118.7 . . ?
C041 C046 H046 118.7 . . ?
O1A C1A C2A 122.1(3) . . ?
O1A C1A C3A 120.8(3) . . ?
C2A C1A C3A 117.1(3) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2E O1E C1E 111.7(12) . . ?
O1E C1E C3E 109.9(11) . . ?
O1E C1E H1EA 109.7 . . ?
C3E C1E H1EA 109.7 . . ?
O1E C1E H1EB 109.7 . . ?
C3E C1E H1EB 109.7 . . ?
H1EA C1E H1EB 108.2 . . ?
O1E C2E C4E 107.5(10) . . ?
O1E C2E H2EA 110.2 . . ?
C4E C2E H2EA 110.2 . . ?
O1E C2E H2EB 110.2 . . ?
C4E C2E H2EB 110.2 . . ?
H2EA C2E H2EB 108.5 . . ?
C1E C3E H3EA 109.5 . . ?
C1E C3E H3EB 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
C1E C3E H3EC 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C2E C4E H4EA 109.5 . . ?
C2E C4E H4EB 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
C2E C4E H4EC 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N6 C1 N5 0.63(13) . . . . ?
C61 N6 C1 N5 -176.79(10) . . . . ?
C3 N6 C1 Cu1 -169.63(9) . . . . ?
C61 N6 C1 Cu1 12.94(18) . . . . ?
C2 N5 C1 N6 -1.03(13) . . . . ?
C51 N5 C1 N6 175.99(11) . . . . ?
C2 N5 C1 Cu1 169.37(9) . . . . ?
C51 N5 C1 Cu1 -13.60(17) . . . . ?
N2 Cu1 C1 N6 -40.58(15) . . . . ?
N1 Cu1 C1 N6 -168.28(10) . . . . ?
N3 Cu1 C1 N6 85.16(12) . . . . ?
N2 Cu1 C1 N5 151.19(9) . . . . ?
N1 Cu1 C1 N5 23.49(13) . . . . ?
N3 Cu1 C1 N5 -83.07(11) . . . . ?
C1 N5 C2 C7 -177.65(13) . . . . ?
C51 N5 C2 C7 5.4(2) . . . . ?
C1 N5 C2 C3 1.04(14) . . . . ?
C51 N5 C2 C3 -175.93(11) . . . . ?
C1 N6 C3 C2 -0.02(14) . . . . ?
C61 N6 C3 C2 177.38(11) . . . . ?
C1 N6 C3 C4 179.25(13) . . . . ?
C61 N6 C3 C4 -3.4(2) . . . . ?
C7 C2 C3 N6 178.27(11) . . . . ?
N5 C2 C3 N6 -0.60(13) . . . . ?
C7 C2 C3 C4 -1.09(19) . . . . ?
N5 C2 C3 C4 -179.96(12) . . . . ?
N6 C3 C4 C5 -178.68(13) . . . . ?
C2 C3 C4 C5 0.49(19) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C5 C6 C7 -0.8(2) . . . . ?
C5 C6 C7 C2 0.2(2) . . . . ?
N5 C2 C7 C6 179.23(13) . . . . ?
C3 C2 C7 C6 0.70(19) . . . . ?
C21 N3 C11 C12 -79.77(14) . . . . ?
C31 N3 C11 C12 155.94(11) . . . . ?
Cu1 N3 C11 C12 30.61(13) . . . . ?
C16 N1 C12 C13 -3.4(2) . . . . ?
Cu1 N1 C12 C13 -157.33(11) . . . . ?
C16 N1 C12 C11 176.60(12) . . . . ?
Cu1 N1 C12 C11 22.69(15) . . . . ?
N3 C11 C12 N1 -37.67(17) . . . . ?
N3 C11 C12 C13 142.35(13) . . . . ?
N1 C12 C13 C14 0.1(2) . . . . ?
C11 C12 C13 C14 -179.96(14) . . . . ?
C12 C13 C14 C15 1.8(2) . . . . ?
C13 C14 C15 C16 -0.4(2) . . . . ?
C12 N1 C16 C15 4.89(19) . . . . ?
Cu1 N1 C16 C15 156.42(11) . . . . ?
C12 N1 C16 C17 -173.08(11) . . . . ?
Cu1 N1 C16 C17 -21.55(16) . . . . ?
C14 C15 C16 N1 -3.0(2) . . . . ?
C14 C15 C16 C17 174.90(13) . . . . ?
C27 N4 C17 C16 -81.74(13) . . . . ?
C41 N4 C17 C16 150.89(11) . . . . ?
N1 C16 C17 N4 109.49(13) . . . . ?
C15 C16 C17 N4 -68.48(16) . . . . ?
C11 N3 C21 C22 75.55(14) . . . . ?
C31 N3 C21 C22 -160.05(11) . . . . ?
Cu1 N3 C21 C22 -36.23(12) . . . . ?
C26 N2 C22 C23 1.72(19) . . . . ?
Cu1 N2 C22 C23 155.84(11) . . . . ?
C26 N2 C22 C21 -178.74(11) . . . . ?
Cu1 N2 C22 C21 -24.62(14) . . . . ?
N3 C21 C22 N2 43.60(16) . . . . ?
N3 C21 C22 C23 -136.86(13) . . . . ?
N2 C22 C23 C24 0.7(2) . . . . ?
C21 C22 C23 C24 -178.86(13) . . . . ?
C22 C23 C24 C25 -1.3(2) . . . . ?
C23 C24 C25 C26 -0.3(2) . . . . ?
C22 N2 C26 C25 -3.42(18) . . . . ?
Cu1 N2 C26 C25 -154.37(10) . . . . ?
C22 N2 C26 C27 174.99(11) . . . . ?
Cu1 N2 C26 C27 24.05(15) . . . . ?
C24 C25 C26 N2 2.74(19) . . . . ?
C24 C25 C26 C27 -175.64(12) . . . . ?
C17 N4 C27 C26 79.19(13) . . . . ?
C41 N4 C27 C26 -152.62(11) . . . . ?
N2 C26 C27 N4 -107.55(13) . . . . ?
C25 C26 C27 N4 70.88(15) . . . . ?
C11 N3 C31 C34 -174.30(11) . . . . ?
C21 N3 C31 C34 63.13(14) . . . . ?
Cu1 N3 C31 C34 -54.15(12) . . . . ?
C11 N3 C31 C33 -56.87(14) . . . . ?
C21 N3 C31 C33 -179.43(10) . . . . ?
Cu1 N3 C31 C33 63.29(11) . . . . ?
C11 N3 C31 C32 64.04(14) . . . . ?
C21 N3 C31 C32 -58.52(14) . . . . ?
Cu1 N3 C31 C32 -175.81(8) . . . . ?
C17 N4 C41 C43 70.79(15) . . . . ?
C27 N4 C41 C43 -55.22(15) . . . . ?
C17 N4 C41 C44 -51.22(15) . . . . ?
C27 N4 C41 C44 -177.23(11) . . . . ?
C17 N4 C41 C42 -167.41(11) . . . . ?
C27 N4 C41 C42 66.58(14) . . . . ?
C1 N5 C51 C52 -92.01(14) . . . . ?
C2 N5 C51 C52 84.61(15) . . . . ?
N5 C51 C52 C57 -12.83(19) . . . . ?
N5 C51 C52 C53 168.16(12) . . . . ?
C57 C52 C53 C54 0.0(2) . . . . ?
C51 C52 C53 C54 179.10(14) . . . . ?
C52 C53 C54 C55 -0.1(3) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C54 C55 C56 C57 0.1(3) . . . . ?
C53 C52 C57 C56 0.1(2) . . . . ?
C51 C52 C57 C56 -178.88(13) . . . . ?
C55 C56 C57 C52 -0.2(2) . . . . ?
C1 N6 C61 C62 111.29(13) . . . . ?
C3 N6 C61 C62 -65.80(16) . . . . ?
N6 C61 C62 C67 156.58(12) . . . . ?
N6 C61 C62 C63 -24.70(18) . . . . ?
C67 C62 C63 C64 -0.2(2) . . . . ?
C61 C62 C63 C64 -178.91(15) . . . . ?
C62 C63 C64 C65 0.5(3) . . . . ?
C63 C64 C65 C66 -0.7(3) . . . . ?
C64 C65 C66 C67 0.5(2) . . . . ?
C65 C66 C67 C62 -0.1(2) . . . . ?
C63 C62 C67 C66 0.0(2) . . . . ?
C61 C62 C67 C66 178.75(13) . . . . ?
C021 B1 C011 C016 -11.97(18) . . . . ?
C041 B1 C011 C016 -131.01(13) . . . . ?
C031 B1 C011 C016 107.33(15) . . . . ?
C021 B1 C011 C012 171.19(12) . . . . ?
C041 B1 C011 C012 52.14(17) . . . . ?
C031 B1 C011 C012 -69.52(16) . . . . ?
C016 C011 C012 C013 -1.6(2) . . . . ?
B1 C011 C012 C013 175.51(13) . . . . ?
C011 C012 C013 C014 -0.5(2) . . . . ?
C012 C013 C014 C015 1.7(2) . . . . ?
C013 C014 C015 C016 -0.9(2) . . . . ?
C014 C015 C016 C011 -1.3(2) . . . . ?
C012 C011 C016 C015 2.5(2) . . . . ?
B1 C011 C016 C015 -174.57(13) . . . . ?
C011 B1 C021 C026 -103.41(15) . . . . ?
C041 B1 C021 C026 17.01(18) . . . . ?
C031 B1 C021 C026 136.01(14) . . . . ?
C011 B1 C021 C022 76.70(16) . . . . ?
C041 B1 C021 C022 -162.88(13) . . . . ?
C031 B1 C021 C022 -43.88(17) . . . . ?
C026 C021 C022 C023 0.2(2) . . . . ?
B1 C021 C022 C023 -179.86(14) . . . . ?
C021 C022 C023 C024 -0.6(2) . . . . ?
C022 C023 C024 C025 0.2(2) . . . . ?
C023 C024 C025 C026 0.4(2) . . . . ?
C024 C025 C026 C021 -0.8(2) . . . . ?
C022 C021 C026 C025 0.4(2) . . . . ?
B1 C021 C026 C025 -179.48(14) . . . . ?
C011 B1 C031 C032 -161.38(13) . . . . ?
C021 B1 C031 C032 -40.43(17) . . . . ?
C041 B1 C031 C032 77.03(16) . . . . ?
C011 B1 C031 C036 19.23(18) . . . . ?
C021 B1 C031 C036 140.17(13) . . . . ?
C041 B1 C031 C036 -102.37(15) . . . . ?
C036 C031 C032 C033 1.8(2) . . . . ?
B1 C031 C032 C033 -177.62(14) . . . . ?
C031 C032 C033 C034 -1.1(2) . . . . ?
C032 C033 C034 C035 -0.5(2) . . . . ?
C033 C034 C035 C036 1.3(2) . . . . ?
C034 C035 C036 C031 -0.4(2) . . . . ?
C032 C031 C036 C035 -1.1(2) . . . . ?
B1 C031 C036 C035 178.36(13) . . . . ?
C011 B1 C041 C042 23.86(18) . . . . ?
C021 B1 C041 C042 -96.95(15) . . . . ?
C031 B1 C041 C042 145.48(13) . . . . ?
C011 B1 C041 C046 -163.52(12) . . . . ?
C021 B1 C041 C046 75.67(16) . . . . ?
C031 B1 C041 C046 -41.90(17) . . . . ?
C046 C041 C042 C043 0.3(2) . . . . ?
B1 C041 C042 C043 173.41(13) . . . . ?
C041 C042 C043 C044 -2.0(2) . . . . ?
C042 C043 C044 C045 1.5(2) . . . . ?
C043 C044 C045 C046 0.6(2) . . . . ?
C044 C045 C046 C041 -2.4(2) . . . . ?
C042 C041 C046 C045 1.9(2) . . . . ?
B1 C041 C046 C045 -171.23(13) . . . . ?
C2E O1E C1E C3E 173.2(11) . . . . ?
C1E O1E C2E C4E 175.4(10) . . . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_jk744
_database_code_depnum_ccdc_archive 'CCDC 2009596'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C43 H50 Cu N6 1+, C2 F3 O2 1-'
_chemical_formula_sum            'C45 H50 Cu F3 N6 O2'
_exptl_crystal_recrystallization_method 
'vapor diffusion in a DCM-diethyl ether system at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       plank
_exptl_crystal_colour            'light yellow'
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         827.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
_chemical_absolute_configuration ad

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

_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.
;

_cell_length_a                   19.77529(5)
_cell_length_b                   13.53091(4)
_cell_length_c                   15.04125(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4024.70(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    65007
_cell_measurement_theta_min      3.2720
_cell_measurement_theta_max      79.4610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    1.261
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74939
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.266
_diffrn_reflns_theta_max         79.715
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8588
_reflns_number_gt                8504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_max     0.962
_reflns_Friedel_fraction_full    0.978

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_refine_special_details          
;Refined as a 2-component inversion twin.

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 > 2sigma(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.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+1.0764P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.174(17)
_refine_ls_number_reflns         8588
_refine_ls_number_parameters     578
_refine_ls_number_restraints     218
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.213
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.54804(2) 0.22626(2) 0.46656(2) 0.01636(8) Uani 1 1 d . . . . .
N1 N 0.48048(8) 0.17374(12) 0.56592(11) 0.0166(3) Uani 1 1 d . . . . .
N2 N 0.46409(8) 0.32265(12) 0.44762(11) 0.0165(3) Uani 1 1 d . . . . .
N3 N 0.48789(9) 0.12962(12) 0.38055(11) 0.0167(3) Uani 1 1 d . . . . .
N4 N 0.48995(8) 0.40055(12) 0.66093(11) 0.0173(3) Uani 1 1 d . . . . .
N5 N 0.68570(8) 0.17683(11) 0.52007(11) 0.0150(3) Uani 1 1 d . . . . .
N6 N 0.68348(8) 0.31752(11) 0.45156(11) 0.0154(3) Uani 1 1 d . . . . .
C1 C 0.64301(9) 0.24211(14) 0.47971(13) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.75235(10) 0.20919(13) 0.51675(13) 0.0156(4) Uani 1 1 d . . . . .
C3 C 0.75095(9) 0.30046(13) 0.47240(14) 0.0162(3) Uani 1 1 d . . . . .
C4 C 0.80962(9) 0.35450(14) 0.45779(14) 0.0193(4) Uani 1 1 d . . . . .
H4 H 0.808611 0.416506 0.428202 0.023 Uiso 1 1 calc R U . . .
C5 C 0.86978(10) 0.31400(16) 0.48830(14) 0.0226(4) Uani 1 1 d . . . . .
H5 H 0.910860 0.348936 0.479141 0.027 Uiso 1 1 calc R U . . .
C6 C 0.87131(11) 0.22247(16) 0.53244(15) 0.0223(4) Uani 1 1 d . . . . .
H6 H 0.913407 0.196747 0.552184 0.027 Uiso 1 1 calc R U . . .
C7 C 0.81264(10) 0.16889(15) 0.54780(14) 0.0191(4) Uani 1 1 d . . . . .
H7 H 0.813587 0.107359 0.578190 0.023 Uiso 1 1 calc R U . . .
C11 C 0.45086(11) 0.06423(16) 0.44383(15) 0.0237(5) Uani 1 1 d . . . . .
H11A H 0.479424 0.006124 0.457587 0.028 Uiso 1 1 calc R U . . .
H11B H 0.409118 0.039973 0.414771 0.028 Uiso 1 1 calc R U . . .
C12 C 0.43212(11) 0.11517(14) 0.52961(14) 0.0193(4) Uani 1 1 d . . . . .
C13 C 0.36914(11) 0.10443(15) 0.56844(16) 0.0239(4) Uani 1 1 d . . . . .
H13 H 0.335442 0.064502 0.541300 0.029 Uiso 1 1 calc R U . . .
C14 C 0.35610(11) 0.15325(16) 0.64804(17) 0.0270(5) Uani 1 1 d . . . . .
H14 H 0.313739 0.145137 0.676906 0.032 Uiso 1 1 calc R U . . .
C15 C 0.40475(11) 0.21326(15) 0.68475(15) 0.0227(4) Uani 1 1 d . . . . .
H15 H 0.396725 0.246628 0.739310 0.027 Uiso 1 1 calc R U . . .
C16 C 0.46607(11) 0.22409(14) 0.64021(14) 0.0176(4) Uani 1 1 d . . . . .
C17 C 0.51685(10) 0.29951(15) 0.67251(14) 0.0186(4) Uani 1 1 d . . . . .
H17A H 0.526892 0.287727 0.736115 0.022 Uiso 1 1 calc R U . . .
H17B H 0.559492 0.292446 0.638626 0.022 Uiso 1 1 calc R U . . .
C21 C 0.43823(11) 0.19693(16) 0.33759(15) 0.0207(4) Uani 1 1 d . . . . .
H21A H 0.398426 0.158078 0.318294 0.025 Uiso 1 1 calc R U . . .
H21B H 0.459033 0.226536 0.283976 0.025 Uiso 1 1 calc R U . . .
C22 C 0.41520(10) 0.27838(14) 0.39880(14) 0.0179(4) Uani 1 1 d . . . . .
C23 C 0.34769(10) 0.30363(15) 0.40606(15) 0.0204(4) Uani 1 1 d . . . . .
H23 H 0.314496 0.272231 0.370192 0.025 Uiso 1 1 calc R U . . .
C24 C 0.32956(9) 0.37597(14) 0.46704(17) 0.0224(4) Uani 1 1 d . . . . .
H24 H 0.283627 0.395455 0.472908 0.027 Uiso 1 1 calc R U . . .
C25 C 0.37905(10) 0.41955(15) 0.51930(14) 0.0200(4) Uani 1 1 d . . . . .
H25 H 0.367423 0.468243 0.562159 0.024 Uiso 1 1 calc R U . . .
C26 C 0.44599(10) 0.39074(14) 0.50788(14) 0.0162(4) Uani 1 1 d . . . . .
C27 C 0.49999(10) 0.43329(14) 0.56881(13) 0.0183(4) Uani 1 1 d . . . . .
H27A H 0.545173 0.411905 0.547977 0.022 Uiso 1 1 calc R U . . .
H27B H 0.498359 0.506364 0.566322 0.022 Uiso 1 1 calc R U . . .
C31 C 0.52720(11) 0.07100(15) 0.31136(14) 0.0212(4) Uani 1 1 d . . . . .
C32 C 0.48075(13) 0.0106(2) 0.2507(2) 0.0388(6) Uani 1 1 d . . . . .
H32A H 0.456710 -0.039024 0.286020 0.058 Uiso 1 1 calc R U . . .
H32B H 0.507880 -0.022403 0.204960 0.058 Uiso 1 1 calc R U . . .
H32C H 0.447940 0.054720 0.222180 0.058 Uiso 1 1 calc R U . . .
C33 C 0.57805(13) 0.0030(2) 0.35698(18) 0.0351(6) Uani 1 1 d . . . . .
H33A H 0.604913 0.041230 0.399594 0.053 Uiso 1 1 calc R U . . .
H33B H 0.608058 -0.026166 0.312260 0.053 Uiso 1 1 calc R U . . .
H33C H 0.553849 -0.049672 0.388375 0.053 Uiso 1 1 calc R U . . .
C34 C 0.56823(15) 0.1429(2) 0.25456(19) 0.0390(6) Uani 1 1 d . . . . .
H34A H 0.537629 0.180690 0.216237 0.059 Uiso 1 1 calc R U . . .
H34B H 0.600232 0.105761 0.217682 0.059 Uiso 1 1 calc R U . . .
H34C H 0.593151 0.188270 0.293341 0.059 Uiso 1 1 calc R U . . .
C41 C 0.51240(10) 0.47278(16) 0.73063(15) 0.0217(4) Uani 1 1 d . . . . .
C42 C 0.47564(13) 0.57115(16) 0.71497(16) 0.0279(5) Uani 1 1 d . . . . .
H42A H 0.495694 0.604910 0.663716 0.042 Uiso 1 1 calc R U . . .
H42B H 0.480088 0.612939 0.767865 0.042 Uiso 1 1 calc R U . . .
H42C H 0.427666 0.558403 0.703344 0.042 Uiso 1 1 calc R U . . .
C43 C 0.58906(12) 0.4895(2) 0.72938(19) 0.0350(6) Uani 1 1 d . . . . .
H43A H 0.612266 0.426820 0.741017 0.052 Uiso 1 1 calc R U . . .
H43B H 0.601282 0.537611 0.775343 0.052 Uiso 1 1 calc R U . . .
H43C H 0.602629 0.514725 0.670972 0.052 Uiso 1 1 calc R U . . .
C44 C 0.48996(12) 0.43457(18) 0.82167(15) 0.0275(5) Uani 1 1 d . . . . .
H44A H 0.441975 0.416676 0.819408 0.041 Uiso 1 1 calc R U . . .
H44B H 0.496774 0.486288 0.866396 0.041 Uiso 1 1 calc R U . . .
H44C H 0.516767 0.376261 0.837546 0.041 Uiso 1 1 calc R U . . .
C51 C 0.66394(10) 0.08266(14) 0.55909(13) 0.0171(4) Uani 1 1 d . . . . .
H51A H 0.684404 0.027801 0.524849 0.021 Uiso 1 1 calc R U . . .
H51B H 0.614211 0.077087 0.553425 0.021 Uiso 1 1 calc R U . . .
C52 C 0.68298(9) 0.07136(14) 0.65570(14) 0.0160(4) Uani 1 1 d . . . . .
C53 C 0.67643(10) 0.14888(14) 0.71579(14) 0.0186(4) Uani 1 1 d . . . . .
H53 H 0.661299 0.211711 0.695816 0.022 Uiso 1 1 calc R U . . .
C54 C 0.69203(10) 0.13461(16) 0.80538(14) 0.0217(4) Uani 1 1 d . . . . .
H54 H 0.686929 0.187502 0.846372 0.026 Uiso 1 1 calc R U . . .
C55 C 0.71505(10) 0.04306(16) 0.83480(14) 0.0213(4) Uani 1 1 d . . . . .
H55 H 0.726238 0.033707 0.895645 0.026 Uiso 1 1 calc R U . . .
C56 C 0.72161(10) -0.03430(15) 0.77525(14) 0.0201(4) Uani 1 1 d . . . . .
H56 H 0.737276 -0.096850 0.795199 0.024 Uiso 1 1 calc R U . . .
C57 C 0.70519(10) -0.02042(15) 0.68583(14) 0.0184(4) Uani 1 1 d . . . . .
H57 H 0.709200 -0.073916 0.645271 0.022 Uiso 1 1 calc R U . . .
C61 C 0.65761(10) 0.40925(14) 0.41297(14) 0.0187(4) Uani 1 1 d . . . . .
H61A H 0.663739 0.463303 0.456592 0.022 Uiso 1 1 calc R U . . .
H61B H 0.608478 0.401791 0.402292 0.022 Uiso 1 1 calc R U . . .
C62 C 0.69130(9) 0.43846(14) 0.32694(14) 0.0166(4) Uani 1 1 d . . . . .
C63 C 0.70065(10) 0.53849(15) 0.30835(14) 0.0197(4) Uani 1 1 d . . . . .
H63 H 0.687928 0.586966 0.350860 0.024 Uiso 1 1 calc R U . . .
C64 C 0.72862(11) 0.56727(16) 0.22751(16) 0.0244(4) Uani 1 1 d . . . . .
H64 H 0.734531 0.635453 0.214585 0.029 Uiso 1 1 calc R U . . .
C65 C 0.74782(11) 0.49676(18) 0.16602(15) 0.0263(4) Uani 1 1 d . . . . .
H65 H 0.766962 0.516499 0.110874 0.032 Uiso 1 1 calc R U . . .
C66 C 0.73915(11) 0.39710(17) 0.18478(14) 0.0247(4) Uani 1 1 d . . . . .
H66 H 0.752860 0.348754 0.142679 0.030 Uiso 1 1 calc R U . . .
C67 C 0.71050(10) 0.36780(15) 0.26488(14) 0.0201(4) Uani 1 1 d . . . . .
H67 H 0.704056 0.299584 0.277184 0.024 Uiso 1 1 calc R U . . .
O1 O 0.68702(9) 0.76491(12) 0.37124(12) 0.0298(4) Uani 1 1 d . . . . .
O2 O 0.71625(9) 0.87044(11) 0.48054(12) 0.0305(4) Uani 1 1 d . . . . .
C01 C 0.68373(11) 0.80258(15) 0.44630(16) 0.0241(4) Uani 1 1 d D . . . .
C02 C 0.62965(16) 0.7547(2) 0.5076(2) 0.0494(8) Uani 1 1 d D U . . .
F1 F 0.5692(2) 0.7440(6) 0.4563(5) 0.0620(19) Uani 0.450(4) 1 d D U P A 1
F2 F 0.6085(4) 0.8088(7) 0.5733(6) 0.077(3) Uani 0.450(4) 1 d D U P A 1
F3 F 0.6428(5) 0.6645(5) 0.5292(6) 0.074(3) Uani 0.450(4) 1 d D U P A 1
F4 F 0.6010(7) 0.6749(9) 0.4857(8) 0.091(4) Uani 0.297(4) 1 d D U P A 2
F5 F 0.5878(5) 0.8210(8) 0.5430(7) 0.066(3) Uani 0.297(4) 1 d D U P A 2
F6 F 0.6654(4) 0.7259(8) 0.5868(5) 0.071(3) Uani 0.297(4) 1 d D U P A 2
F7 F 0.5654(3) 0.7732(9) 0.4873(11) 0.068(4) Uani 0.254(4) 1 d D U P A 3
F8 F 0.6384(7) 0.7704(10) 0.5947(5) 0.072(4) Uani 0.254(4) 1 d D U P A 3
F9 F 0.6330(6) 0.6543(4) 0.5016(7) 0.036(2) Uani 0.254(4) 1 d D U P A 3


_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 C1 1.9006(19) . ?
Cu1 N1 2.1268(17) . ?
Cu1 N2 2.1302(16) . ?
Cu1 N3 2.1904(17) . ?
N1 C16 1.339(3) . ?
N1 C12 1.357(3) . ?
N2 C26 1.341(3) . ?
N2 C22 1.354(3) . ?
N3 C21 1.487(3) . ?
N3 C11 1.492(3) . ?
N3 C31 1.522(3) . ?
N4 C27 1.468(3) . ?
N4 C17 1.477(2) . ?
N4 C41 1.500(2) . ?
N5 C1 1.364(2) . ?
N5 C2 1.390(3) . ?
N5 C51 1.467(2) . ?
N6 C1 1.364(2) . ?
N6 C3 1.390(2) . ?
N6 C61 1.463(2) . ?
C2 C7 1.392(3) . ?
C2 C3 1.404(2) . ?
C3 C4 1.389(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C11 C12 1.509(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.383(3) . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.512(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.507(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.382(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.520(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C33 1.526(3) . ?
C31 C34 1.528(3) . ?
C31 C32 1.531(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C44 1.529(3) . ?
C41 C43 1.533(3) . ?
C41 C42 1.535(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C52 1.509(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.391(3) . ?
C52 C57 1.393(3) . ?
C53 C54 1.396(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.396(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C61 C62 1.508(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C67 1.389(3) . ?
C62 C63 1.394(3) . ?
C63 C64 1.391(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.389(3) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
O1 C01 1.241(3) . ?
O2 C01 1.234(3) . ?
C01 C02 1.553(4) . ?
C02 F4 1.264(7) . ?
C02 F3 1.290(6) . ?
C02 F2 1.298(5) . ?
C02 F7 1.330(7) . ?
C02 F5 1.331(7) . ?
C02 F8 1.338(7) . ?
C02 F9 1.364(6) . ?
C02 F1 1.430(5) . ?
C02 F6 1.439(7) . ?

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 N1 125.82(8) . . ?
C1 Cu1 N2 135.63(7) . . ?
N1 Cu1 N2 78.99(6) . . ?
C1 Cu1 N3 131.71(7) . . ?
N1 Cu1 N3 82.79(6) . . ?
N2 Cu1 N3 82.15(6) . . ?
C16 N1 C12 118.88(18) . . ?
C16 N1 Cu1 123.36(13) . . ?
C12 N1 Cu1 110.80(13) . . ?
C26 N2 C22 118.68(17) . . ?
C26 N2 Cu1 122.57(13) . . ?
C22 N2 Cu1 110.99(12) . . ?
C21 N3 C11 108.44(16) . . ?
C21 N3 C31 111.06(16) . . ?
C11 N3 C31 112.20(16) . . ?
C21 N3 Cu1 104.46(12) . . ?
C11 N3 Cu1 104.11(12) . . ?
C31 N3 Cu1 115.96(12) . . ?
C27 N4 C17 109.99(15) . . ?
C27 N4 C41 115.02(16) . . ?
C17 N4 C41 114.44(16) . . ?
C1 N5 C2 111.52(16) . . ?
C1 N5 C51 123.96(16) . . ?
C2 N5 C51 124.48(16) . . ?
C1 N6 C3 111.65(15) . . ?
C1 N6 C61 123.56(16) . . ?
C3 N6 C61 124.48(16) . . ?
N6 C1 N5 105.03(15) . . ?
N6 C1 Cu1 129.19(14) . . ?
N5 C1 Cu1 125.78(14) . . ?
N5 C2 C7 132.60(18) . . ?
N5 C2 C3 105.99(16) . . ?
C7 C2 C3 121.40(18) . . ?
C4 C3 N6 132.75(18) . . ?
C4 C3 C2 121.45(18) . . ?
N6 C3 C2 105.80(16) . . ?
C5 C4 C3 117.12(18) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
C4 C5 C6 121.50(19) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 117.11(19) . . ?
C6 C7 H7 121.4 . . ?
C2 C7 H7 121.4 . . ?
N3 C11 C12 113.28(16) . . ?
N3 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 C13 121.7(2) . . ?
N1 C12 C11 115.97(18) . . ?
C13 C12 C11 122.29(19) . . ?
C12 C13 C14 118.7(2) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 118.6(2) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N1 C16 C15 122.20(19) . . ?
N1 C16 C17 118.04(18) . . ?
C15 C16 C17 119.64(19) . . ?
N4 C17 C16 110.34(16) . . ?
N4 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
N4 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N3 C21 C22 112.46(17) . . ?
N3 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N2 C22 C23 122.51(19) . . ?
N2 C22 C21 116.06(17) . . ?
C23 C22 C21 121.40(19) . . ?
C22 C23 C24 118.41(19) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 119.47(18) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 118.85(19) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N2 C26 C25 122.02(19) . . ?
N2 C26 C27 118.68(17) . . ?
C25 C26 C27 119.21(18) . . ?
N4 C27 C26 111.07(16) . . ?
N4 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
N4 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N3 C31 C33 110.08(18) . . ?
N3 C31 C34 108.77(17) . . ?
C33 C31 C34 106.6(2) . . ?
N3 C31 C32 112.30(18) . . ?
C33 C31 C32 110.0(2) . . ?
C34 C31 C32 109.0(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C41 C44 108.64(17) . . ?
N4 C41 C43 112.34(17) . . ?
C44 C41 C43 110.35(19) . . ?
N4 C41 C42 108.51(17) . . ?
C44 C41 C42 107.04(18) . . ?
C43 C41 C42 109.79(19) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C51 C52 113.58(16) . . ?
N5 C51 H51A 108.8 . . ?
C52 C51 H51A 108.8 . . ?
N5 C51 H51B 108.8 . . ?
C52 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C53 C52 C57 119.36(19) . . ?
C53 C52 C51 121.75(17) . . ?
C57 C52 C51 118.84(18) . . ?
C52 C53 C54 120.17(19) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 120.15(19) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C54 119.87(19) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 120.00(18) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C52 C57 C56 120.44(19) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
N6 C61 C62 114.11(16) . . ?
N6 C61 H61A 108.7 . . ?
C62 C61 H61A 108.7 . . ?
N6 C61 H61B 108.7 . . ?
C62 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
C67 C62 C63 119.8(2) . . ?
C67 C62 C61 121.13(18) . . ?
C63 C62 C61 119.01(18) . . ?
C64 C63 C62 120.0(2) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.1(2) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0(2) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C67 120.3(2) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C62 119.86(19) . . ?
C66 C67 H67 120.1 . . ?
C62 C67 H67 120.1 . . ?
O2 C01 O1 131.2(2) . . ?
O2 C01 C02 114.9(2) . . ?
O1 C01 C02 113.9(2) . . ?
F3 C02 F2 114.0(6) . . ?
F4 C02 F5 113.6(7) . . ?
F7 C02 F8 108.6(7) . . ?
F7 C02 F9 102.6(6) . . ?
F8 C02 F9 102.5(7) . . ?
F3 C02 F1 102.0(5) . . ?
F2 C02 F1 101.5(5) . . ?
F4 C02 F6 101.8(7) . . ?
F5 C02 F6 99.1(6) . . ?
F4 C02 C01 120.7(5) . . ?
F3 C02 C01 113.9(4) . . ?
F2 C02 C01 116.0(4) . . ?
F7 C02 C01 116.3(6) . . ?
F5 C02 C01 112.6(5) . . ?
F8 C02 C01 115.2(5) . . ?
F9 C02 C01 110.0(5) . . ?
F1 C02 C01 107.3(4) . . ?
F6 C02 C01 105.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N6 C1 N5 0.8(2) . . . . ?
C61 N6 C1 N5 -173.14(17) . . . . ?
C3 N6 C1 Cu1 -178.59(14) . . . . ?
C61 N6 C1 Cu1 7.5(3) . . . . ?
C2 N5 C1 N6 -0.8(2) . . . . ?
C51 N5 C1 N6 -178.74(17) . . . . ?
C2 N5 C1 Cu1 178.58(14) . . . . ?
C51 N5 C1 Cu1 0.6(3) . . . . ?
C1 N5 C2 C7 -179.8(2) . . . . ?
C51 N5 C2 C7 -1.8(3) . . . . ?
C1 N5 C2 C3 0.6(2) . . . . ?
C51 N5 C2 C3 178.48(17) . . . . ?
C1 N6 C3 C4 180.0(2) . . . . ?
C61 N6 C3 C4 -6.2(4) . . . . ?
C1 N6 C3 C2 -0.4(2) . . . . ?
C61 N6 C3 C2 173.40(17) . . . . ?
N5 C2 C3 C4 179.58(19) . . . . ?
C7 C2 C3 C4 -0.1(3) . . . . ?
N5 C2 C3 N6 -0.1(2) . . . . ?
C7 C2 C3 N6 -179.79(18) . . . . ?
N6 C3 C4 C5 -180.0(2) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C6 C7 C2 0.7(3) . . . . ?
N5 C2 C7 C6 179.9(2) . . . . ?
C3 C2 C7 C6 -0.5(3) . . . . ?
C21 N3 C11 C12 -77.0(2) . . . . ?
C31 N3 C11 C12 159.92(17) . . . . ?
Cu1 N3 C11 C12 33.76(19) . . . . ?
C16 N1 C12 C13 -1.6(3) . . . . ?
Cu1 N1 C12 C13 -153.35(17) . . . . ?
C16 N1 C12 C11 177.40(17) . . . . ?
Cu1 N1 C12 C11 25.6(2) . . . . ?
N3 C11 C12 N1 -42.5(2) . . . . ?
N3 C11 C12 C13 136.4(2) . . . . ?
N1 C12 C13 C14 -1.7(3) . . . . ?
C11 C12 C13 C14 179.4(2) . . . . ?
C12 C13 C14 C15 2.1(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C12 N1 C16 C15 4.4(3) . . . . ?
Cu1 N1 C16 C15 152.49(16) . . . . ?
C12 N1 C16 C17 -171.68(17) . . . . ?
Cu1 N1 C16 C17 -23.6(2) . . . . ?
C14 C15 C16 N1 -3.9(3) . . . . ?
C14 C15 C16 C17 172.11(19) . . . . ?
C27 N4 C17 C16 -81.60(19) . . . . ?
C41 N4 C17 C16 147.12(17) . . . . ?
N1 C16 C17 N4 110.18(19) . . . . ?
C15 C16 C17 N4 -66.0(2) . . . . ?
C11 N3 C21 C22 75.1(2) . . . . ?
C31 N3 C21 C22 -161.16(17) . . . . ?
Cu1 N3 C21 C22 -35.46(19) . . . . ?
C26 N2 C22 C23 2.8(3) . . . . ?
Cu1 N2 C22 C23 152.89(17) . . . . ?
C26 N2 C22 C21 -175.28(17) . . . . ?
Cu1 N2 C22 C21 -25.2(2) . . . . ?
N3 C21 C22 N2 43.3(3) . . . . ?
N3 C21 C22 C23 -134.8(2) . . . . ?
N2 C22 C23 C24 -1.2(3) . . . . ?
C21 C22 C23 C24 176.8(2) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C22 N2 C26 C25 -2.4(3) . . . . ?
Cu1 N2 C26 C25 -148.85(16) . . . . ?
C22 N2 C26 C27 174.22(17) . . . . ?
Cu1 N2 C26 C27 27.7(2) . . . . ?
C24 C25 C26 N2 0.4(3) . . . . ?
C24 C25 C26 C27 -176.17(19) . . . . ?
C17 N4 C27 C26 80.2(2) . . . . ?
C41 N4 C27 C26 -148.83(16) . . . . ?
N2 C26 C27 N4 -111.1(2) . . . . ?
C25 C26 C27 N4 65.6(2) . . . . ?
C21 N3 C31 C33 179.67(19) . . . . ?
C11 N3 C31 C33 -58.8(2) . . . . ?
Cu1 N3 C31 C33 60.7(2) . . . . ?
C21 N3 C31 C34 63.3(2) . . . . ?
C11 N3 C31 C34 -175.20(19) . . . . ?
Cu1 N3 C31 C34 -55.8(2) . . . . ?
C21 N3 C31 C32 -57.4(2) . . . . ?
C11 N3 C31 C32 64.1(2) . . . . ?
Cu1 N3 C31 C32 -176.43(17) . . . . ?
C27 N4 C41 C44 172.36(17) . . . . ?
C17 N4 C41 C44 -58.8(2) . . . . ?
C27 N4 C41 C43 -65.3(2) . . . . ?
C17 N4 C41 C43 63.5(2) . . . . ?
C27 N4 C41 C42 56.3(2) . . . . ?
C17 N4 C41 C42 -174.89(17) . . . . ?
C1 N5 C51 C52 -123.99(19) . . . . ?
C2 N5 C51 C52 58.3(2) . . . . ?
N5 C51 C52 C53 42.1(3) . . . . ?
N5 C51 C52 C57 -140.42(18) . . . . ?
C57 C52 C53 C54 0.0(3) . . . . ?
C51 C52 C53 C54 177.48(18) . . . . ?
C52 C53 C54 C55 0.8(3) . . . . ?
C53 C54 C55 C56 -0.9(3) . . . . ?
C54 C55 C56 C57 0.0(3) . . . . ?
C53 C52 C57 C56 -0.8(3) . . . . ?
C51 C52 C57 C56 -178.37(18) . . . . ?
C55 C56 C57 C52 0.8(3) . . . . ?
C1 N6 C61 C62 -130.66(19) . . . . ?
C3 N6 C61 C62 56.2(3) . . . . ?
N6 C61 C62 C67 37.0(3) . . . . ?
N6 C61 C62 C63 -145.63(18) . . . . ?
C67 C62 C63 C64 0.5(3) . . . . ?
C61 C62 C63 C64 -176.89(18) . . . . ?
C62 C63 C64 C65 -0.7(3) . . . . ?
C63 C64 C65 C66 0.1(3) . . . . ?
C64 C65 C66 C67 0.7(3) . . . . ?
C65 C66 C67 C62 -0.9(3) . . . . ?
C63 C62 C67 C66 0.2(3) . . . . ?
C61 C62 C67 C66 177.62(19) . . . . ?
O2 C01 C02 F4 -168.4(10) . . . . ?
O1 C01 C02 F4 11.0(10) . . . . ?
O2 C01 C02 F3 -113.0(6) . . . . ?
O1 C01 C02 F3 66.4(6) . . . . ?
O2 C01 C02 F2 22.3(7) . . . . ?
O1 C01 C02 F2 -158.3(6) . . . . ?
O2 C01 C02 F7 109.2(8) . . . . ?
O1 C01 C02 F7 -71.4(8) . . . . ?
O2 C01 C02 F5 52.8(7) . . . . ?
O1 C01 C02 F5 -127.8(6) . . . . ?
O2 C01 C02 F8 -19.5(9) . . . . ?
O1 C01 C02 F8 159.9(9) . . . . ?
O2 C01 C02 F9 -134.8(6) . . . . ?
O1 C01 C02 F9 44.6(7) . . . . ?
O2 C01 C02 F1 134.9(4) . . . . ?
O1 C01 C02 F1 -45.7(5) . . . . ?
O2 C01 C02 F6 -54.2(6) . . . . ?
O1 C01 C02 F6 125.2(5) . . . . ?

_refine_diff_density_max         0.188
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_jk827
_database_code_depnum_ccdc_archive 'CCDC 2009595'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-06-13 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C43 H50 Cu N6 1+, C F3 O3 S 1-'
_chemical_formula_sum            'C44 H50 Cu F3 N6 O3 S'
_exptl_crystal_recrystallization_method 
'vapor diffusion in a DCM-benzene system at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       plank
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         863.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
_chemical_absolute_configuration ad

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

_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.
;

_cell_length_a                   20.1211(2)
_cell_length_b                   13.39232(18)
_cell_length_c                   15.13962(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4079.64(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    23932
_cell_measurement_theta_min      3.9660
_cell_measurement_theta_max      74.4940
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    1.752
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29635
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.965
_diffrn_reflns_theta_max         74.769
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8154
_reflns_number_gt                7899
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_max     0.946
_reflns_Friedel_fraction_full    0.965

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_refine_special_details          
;
 Refined as a 2-component inversion twin.

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 > 2sigma(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     
'w=1/[σ²(Fo²)+(0.0707P)²+0.9109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(2)
_refine_ls_number_reflns         8154
_refine_ls_number_parameters     603
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.030
_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_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 0.45228(2) 0.77304(3) 0.69091(3) 0.02875(13) Uani 1 1 d . . . . .
N1 N 0.53398(11) 0.67563(17) 0.70401(16) 0.0230(5) Uani 1 1 d . . . . .
N2 N 0.51962(13) 0.83393(18) 0.59340(17) 0.0270(5) Uani 1 1 d . . . . .
N3 N 0.51128(13) 0.8659(2) 0.78088(17) 0.0288(5) Uani 1 1 d . . . . .
N4 N 0.50877(12) 0.60865(19) 0.49035(16) 0.0246(5) Uani 1 1 d . . . . .
N5 N 0.31917(12) 0.68281(19) 0.70499(18) 0.0281(5) Uani 1 1 d . . . . .
N6 N 0.31697(12) 0.82542(19) 0.63737(19) 0.0299(5) Uani 1 1 d . . . . .
C1 C 0.35885(15) 0.7591(2) 0.6770(2) 0.0292(6) Uani 1 1 d . . . . .
C2 C 0.25266(14) 0.7014(2) 0.6846(2) 0.0290(6) Uani 1 1 d . . . . .
C3 C 0.25166(14) 0.7930(2) 0.6406(2) 0.0290(6) Uani 1 1 d . . . . .
C4 C 0.19242(15) 0.8349(2) 0.6106(2) 0.0324(7) Uani 1 1 d . . . . .
H4 H 0.191618 0.896994 0.580168 0.039 Uiso 1 1 calc R U . . .
C5 C 0.13459(16) 0.7815(3) 0.6272(3) 0.0352(7) Uani 1 1 d . . . . .
H5 H 0.093204 0.808231 0.608509 0.042 Uiso 1 1 calc R U . . .
C6 C 0.13553(15) 0.6894(3) 0.6708(2) 0.0344(7) Uani 1 1 d . . . . .
H6 H 0.094907 0.655119 0.680859 0.041 Uiso 1 1 calc R U . . .
C7 C 0.19475(14) 0.6472(2) 0.6996(2) 0.0320(6) Uani 1 1 d . . . . .
H7 H 0.195678 0.584149 0.728240 0.038 Uiso 1 1 calc R U . . .
C11 C 0.56221(17) 0.7974(2) 0.8180(2) 0.0301(6) Uani 1 1 d . . . . .
H11A H 0.544376 0.766260 0.872382 0.036 Uiso 1 1 calc R U . . .
H11B H 0.601943 0.836700 0.834660 0.036 Uiso 1 1 calc R U . . .
C12 C 0.58274(15) 0.7162(2) 0.7547(2) 0.0266(6) Uani 1 1 d . . . . .
C13 C 0.64802(15) 0.6856(2) 0.7478(2) 0.0307(6) Uani 1 1 d . . . . .
H13 H 0.681207 0.713231 0.785076 0.037 Uiso 1 1 calc R U . . .
C14 C 0.66442(14) 0.6139(2) 0.6856(3) 0.0333(6) Uani 1 1 d . . . . .
H14 H 0.709166 0.592387 0.679507 0.040 Uiso 1 1 calc R U . . .
C15 C 0.61546(15) 0.5741(2) 0.6326(2) 0.0299(6) Uani 1 1 d . . . . .
H15 H 0.625914 0.524599 0.589862 0.036 Uiso 1 1 calc R U . . .
C16 C 0.55047(14) 0.6075(2) 0.6429(2) 0.0247(5) Uani 1 1 d . . . . .
C17 C 0.49702(14) 0.5715(2) 0.5804(2) 0.0267(6) Uani 1 1 d . . . . .
H17A H 0.496382 0.497621 0.579850 0.032 Uiso 1 1 calc R U . . .
H17B H 0.453129 0.595089 0.601319 0.032 Uiso 1 1 calc R U . . .
C21 C 0.54484(18) 0.9379(3) 0.7203(2) 0.0364(7) Uani 1 1 d . . . . .
H21A H 0.584472 0.965803 0.750247 0.044 Uiso 1 1 calc R U . . .
H21B H 0.514164 0.993899 0.707545 0.044 Uiso 1 1 calc R U . . .
C22 C 0.56573(19) 0.8906(2) 0.6352(2) 0.0336(7) Uani 1 1 d . . . . .
C23 C 0.6298(2) 0.8991(3) 0.6013(3) 0.0430(9) Uani 1 1 d . . . . .
H23 H 0.662142 0.938708 0.630799 0.052 Uiso 1 1 calc R U . . .
C24 C 0.6459(2) 0.8492(4) 0.5241(3) 0.0493(10) Uani 1 1 d . . . . .
H24 H 0.689386 0.854599 0.500015 0.059 Uiso 1 1 calc R U . . .
C25 C 0.59886(19) 0.7920(3) 0.4827(2) 0.0381(7) Uani 1 1 d . . . . .
H25 H 0.608775 0.758498 0.428979 0.046 Uiso 1 1 calc R U . . .
C26 C 0.53612(16) 0.7840(2) 0.5211(2) 0.0276(6) Uani 1 1 d . . . . .
C27 C 0.48579(15) 0.7125(2) 0.4825(2) 0.0288(6) Uani 1 1 d . . . . .
H27A H 0.442911 0.720196 0.513811 0.035 Uiso 1 1 calc R U . . .
H27B H 0.478480 0.728807 0.419425 0.035 Uiso 1 1 calc R U . . .
C31 C 0.47222(18) 0.9176(3) 0.8530(2) 0.0362(7) Uani 1 1 d . . . . .
C32 C 0.5170(2) 0.9791(3) 0.9141(3) 0.0458(9) Uani 1 1 d . . . . .
H32A H 0.553242 0.937038 0.936114 0.069 Uiso 1 1 calc R U . . .
H32B H 0.490852 1.004071 0.964080 0.069 Uiso 1 1 calc R U . . .
H32C H 0.535583 1.035688 0.881272 0.069 Uiso 1 1 calc R U . . .
C33 C 0.4358(2) 0.8384(3) 0.9070(3) 0.0464(9) Uani 1 1 d . . . . .
H33A H 0.415393 0.789737 0.866990 0.070 Uiso 1 1 calc R U . . .
H33B H 0.401184 0.870379 0.942675 0.070 Uiso 1 1 calc R U . . .
H33C H 0.467440 0.804371 0.945864 0.070 Uiso 1 1 calc R U . . .
C34 C 0.4189(2) 0.9847(4) 0.8125(3) 0.0557(12) Uani 1 1 d . . . . .
H34A H 0.440074 1.041611 0.783187 0.084 Uiso 1 1 calc R U . . .
H34B H 0.389221 1.008930 0.859148 0.084 Uiso 1 1 calc R U . . .
H34C H 0.393126 0.946461 0.769187 0.084 Uiso 1 1 calc R U . . .
C41 C 0.48526(15) 0.5405(2) 0.4184(2) 0.0293(6) Uani 1 1 d . . . . .
C42 C 0.50827(17) 0.5817(3) 0.3287(2) 0.0365(7) Uani 1 1 d . . . . .
H42A H 0.483828 0.643104 0.315215 0.055 Uiso 1 1 calc R U . . .
H42B H 0.499682 0.531995 0.282512 0.055 Uiso 1 1 calc R U . . .
H42C H 0.555984 0.596132 0.331047 0.055 Uiso 1 1 calc R U . . .
C43 C 0.40974(17) 0.5278(3) 0.4182(3) 0.0454(9) Uani 1 1 d . . . . .
H43A H 0.395318 0.501411 0.475484 0.068 Uiso 1 1 calc R U . . .
H43B H 0.396935 0.481167 0.371329 0.068 Uiso 1 1 calc R U . . .
H43C H 0.388579 0.592626 0.407788 0.068 Uiso 1 1 calc R U . . .
C44 C 0.51911(18) 0.4387(2) 0.4297(2) 0.0357(7) Uani 1 1 d . . . . .
H44A H 0.566505 0.448563 0.441775 0.054 Uiso 1 1 calc R U . . .
H44B H 0.513851 0.399607 0.375434 0.054 Uiso 1 1 calc R U . . .
H44C H 0.498591 0.402911 0.479134 0.054 Uiso 1 1 calc R U . . .
C51 C 0.34415(15) 0.5900(2) 0.7431(2) 0.0317(6) Uani 1 1 d . . . . .
H51A H 0.392515 0.596792 0.753473 0.038 Uiso 1 1 calc R U . . .
H51B H 0.337635 0.535354 0.699839 0.038 Uiso 1 1 calc R U . . .
C52 C 0.31094(14) 0.5615(2) 0.8286(2) 0.0287(6) Uani 1 1 d . . . . .
C53 C 0.29840(15) 0.4614(2) 0.8467(2) 0.0341(7) Uani 1 1 d . . . . .
H53 H 0.309480 0.411794 0.804302 0.041 Uiso 1 1 calc R U . . .
C54 C 0.26964(16) 0.4335(3) 0.9268(3) 0.0404(8) Uani 1 1 d . . . . .
H54 H 0.261666 0.364932 0.938918 0.049 Uiso 1 1 calc R U . . .
C55 C 0.25266(16) 0.5051(3) 0.9886(3) 0.0382(7) Uani 1 1 d . . . . .
H55 H 0.232657 0.485991 1.042925 0.046 Uiso 1 1 calc R U . . .
C56 C 0.26512(17) 0.6052(3) 0.9707(2) 0.0372(7) Uani 1 1 d . . . . .
H56 H 0.253815 0.654751 1.013059 0.045 Uiso 1 1 calc R U . . .
C57 C 0.29390(16) 0.6329(2) 0.8915(2) 0.0326(6) Uani 1 1 d . . . . .
H57 H 0.302152 0.701505 0.879869 0.039 Uiso 1 1 calc R U . . .
C61 C 0.33842(15) 0.9203(2) 0.5983(2) 0.0316(6) Uani 1 1 d . . . . .
H61A H 0.387385 0.925376 0.602866 0.038 Uiso 1 1 calc R U . . .
H61B H 0.318981 0.975977 0.632668 0.038 Uiso 1 1 calc R U . . .
C62 C 0.31849(14) 0.9317(2) 0.5023(2) 0.0295(6) Uani 1 1 d . . . . .
C63 C 0.29866(14) 1.0255(2) 0.4717(2) 0.0300(6) Uani 1 1 d . . . . .
H63 H 0.297586 1.080589 0.511247 0.036 Uiso 1 1 calc R U . . .
C64 C 0.28050(15) 1.0390(3) 0.3839(2) 0.0333(6) Uani 1 1 d . . . . .
H64 H 0.265935 1.102542 0.363883 0.040 Uiso 1 1 calc R U . . .
C65 C 0.28375(17) 0.9589(3) 0.3257(2) 0.0373(7) Uani 1 1 d . . . . .
H65 H 0.271467 0.967720 0.265573 0.045 Uiso 1 1 calc R U . . .
C66 C 0.30487(18) 0.8666(3) 0.3551(2) 0.0392(8) Uani 1 1 d . . . . .
H66 H 0.307889 0.812461 0.314835 0.047 Uiso 1 1 calc R U . . .
C67 C 0.32178(16) 0.8523(3) 0.4435(2) 0.0340(7) Uani 1 1 d . . . . .
H67 H 0.335520 0.788287 0.463517 0.041 Uiso 1 1 calc R U . . .
S1 S 0.33967(8) 0.26614(12) 0.60397(12) 0.0383(5) Uani 0.550(3) 1 d D U P A 1
F11 F 0.4687(5) 0.2861(9) 0.6152(8) 0.058(3) Uani 0.550(3) 1 d D U P A 1
F12 F 0.4315(8) 0.1313(8) 0.6182(11) 0.054(3) Uani 0.550(3) 1 d D U P A 1
F13 F 0.4232(3) 0.2277(3) 0.7326(3) 0.0522(12) Uani 0.550(3) 1 d D U P A 1
O11 O 0.3353(5) 0.3685(6) 0.6339(7) 0.049(2) Uani 0.550(3) 1 d D U P A 1
O12 O 0.2948(5) 0.1973(8) 0.6466(11) 0.058(3) Uani 0.550(3) 1 d D U P A 1
O13 O 0.3457(3) 0.2569(4) 0.5112(4) 0.0529(14) Uani 0.550(3) 1 d D U P A 1
C01 C 0.4200(4) 0.2270(7) 0.6446(7) 0.0400(18) Uani 0.550(3) 1 d D U P A 1
S2 S 0.33663(8) 0.24596(13) 0.67814(12) 0.0296(5) Uani 0.450(3) 1 d D U P A 2
F21 F 0.4596(6) 0.2937(12) 0.6374(9) 0.055(3) Uani 0.450(3) 1 d D U P A 2
F22 F 0.4006(3) 0.2443(4) 0.5267(3) 0.0454(12) Uani 0.450(3) 1 d D U P A 2
F23 F 0.4395(8) 0.1382(10) 0.6211(12) 0.049(3) Uani 0.450(3) 1 d D U P A 2
O21 O 0.3591(3) 0.2311(4) 0.7672(4) 0.0402(13) Uani 0.450(3) 1 d D U P A 2
O22 O 0.2934(6) 0.1687(8) 0.6440(11) 0.042(2) Uani 0.450(3) 1 d D U P A 2
O23 O 0.3207(6) 0.3468(7) 0.6574(7) 0.040(2) Uani 0.450(3) 1 d D U P A 2
C02 C 0.4119(5) 0.2279(8) 0.6141(7) 0.036(2) Uani 0.450(3) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.901(3) . ?
Cu1 N1 2.108(2) . ?
Cu1 N2 2.163(3) . ?
Cu1 N3 2.194(2) . ?
N1 C16 1.341(4) . ?
N1 C12 1.359(4) . ?
N2 C26 1.325(4) . ?
N2 C22 1.356(4) . ?
N3 C11 1.486(4) . ?
N3 C21 1.492(4) . ?
N3 C31 1.513(4) . ?
N4 C17 1.470(4) . ?
N4 C27 1.471(4) . ?
N4 C41 1.498(4) . ?
N5 C1 1.364(4) . ?
N5 C2 1.396(4) . ?
N5 C51 1.460(4) . ?
N6 C1 1.364(4) . ?
N6 C3 1.385(4) . ?
N6 C61 1.467(4) . ?
C2 C7 1.391(4) . ?
C2 C3 1.396(5) . ?
C3 C4 1.394(4) . ?
C4 C5 1.389(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C11 C12 1.507(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.380(4) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.511(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.496(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.393(6) . ?
C23 C24 1.385(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.511(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C33 1.526(6) . ?
C31 C34 1.528(5) . ?
C31 C32 1.532(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C43 1.529(4) . ?
C41 C44 1.534(5) . ?
C41 C42 1.537(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C52 1.506(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.392(5) . ?
C52 C57 1.393(4) . ?
C53 C54 1.394(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C61 C62 1.515(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C67 1.388(4) . ?
C62 C63 1.397(5) . ?
C63 C64 1.390(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.381(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.394(6) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
S1 O13 1.416(6) . ?
S1 O12 1.443(11) . ?
S1 O11 1.447(8) . ?
S1 C01 1.808(7) . ?
F11 C01 1.336(9) . ?
F12 C01 1.363(13) . ?
F13 C01 1.334(11) . ?
S2 O23 1.423(9) . ?
S2 O21 1.436(6) . ?
S2 O22 1.447(10) . ?
S2 C02 1.815(8) . ?
F21 C02 1.351(10) . ?
F22 C02 1.360(12) . ?
F23 C02 1.327(14) . ?

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 N1 136.11(12) . . ?
C1 Cu1 N2 125.51(13) . . ?
N1 Cu1 N2 78.99(9) . . ?
C1 Cu1 N3 131.29(12) . . ?
N1 Cu1 N3 82.56(10) . . ?
N2 Cu1 N3 82.59(10) . . ?
C16 N1 C12 118.9(2) . . ?
C16 N1 Cu1 123.3(2) . . ?
C12 N1 Cu1 111.63(19) . . ?
C26 N2 C22 119.8(3) . . ?
C26 N2 Cu1 122.0(2) . . ?
C22 N2 Cu1 108.7(2) . . ?
C11 N3 C21 108.6(3) . . ?
C11 N3 C31 111.6(2) . . ?
C21 N3 C31 112.5(3) . . ?
C11 N3 Cu1 104.93(18) . . ?
C21 N3 Cu1 103.30(18) . . ?
C31 N3 Cu1 115.3(2) . . ?
C17 N4 C27 110.1(2) . . ?
C17 N4 C41 114.7(2) . . ?
C27 N4 C41 114.7(2) . . ?
C1 N5 C2 111.0(3) . . ?
C1 N5 C51 124.0(2) . . ?
C2 N5 C51 124.7(3) . . ?
C1 N6 C3 111.5(3) . . ?
C1 N6 C61 124.1(3) . . ?
C3 N6 C61 124.4(3) . . ?
N6 C1 N5 105.2(2) . . ?
N6 C1 Cu1 126.6(2) . . ?
N5 C1 Cu1 128.2(2) . . ?
C7 C2 C3 121.6(3) . . ?
C7 C2 N5 132.3(3) . . ?
C3 C2 N5 106.0(3) . . ?
N6 C3 C4 132.4(3) . . ?
N6 C3 C2 106.2(3) . . ?
C4 C3 C2 121.5(3) . . ?
C5 C4 C3 116.7(3) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 117.1(3) . . ?
C6 C7 H7 121.5 . . ?
C2 C7 H7 121.5 . . ?
N3 C11 C12 113.2(3) . . ?
N3 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 C13 121.7(3) . . ?
N1 C12 C11 116.7(3) . . ?
C13 C12 C11 121.6(3) . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.8(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N1 C16 C15 121.9(3) . . ?
N1 C16 C17 118.2(2) . . ?
C15 C16 C17 119.8(3) . . ?
N4 C17 C16 111.0(2) . . ?
N4 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
N4 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N3 C21 C22 112.5(3) . . ?
N3 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N2 C22 C23 120.5(3) . . ?
N2 C22 C21 116.6(3) . . ?
C23 C22 C21 122.9(3) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 118.6(4) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N2 C26 C25 122.2(3) . . ?
N2 C26 C27 118.1(3) . . ?
C25 C26 C27 119.6(3) . . ?
N4 C27 C26 110.9(2) . . ?
N4 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?
N3 C31 C33 108.5(3) . . ?
N3 C31 C34 110.1(3) . . ?
C33 C31 C34 106.6(4) . . ?
N3 C31 C32 112.1(3) . . ?
C33 C31 C32 109.4(3) . . ?
C34 C31 C32 109.9(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C41 C43 112.5(2) . . ?
N4 C41 C44 108.7(3) . . ?
C43 C41 C44 110.0(3) . . ?
N4 C41 C42 109.2(2) . . ?
C43 C41 C42 109.8(3) . . ?
C44 C41 C42 106.5(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C51 C52 113.7(2) . . ?
N5 C51 H51A 108.8 . . ?
C52 C51 H51A 108.8 . . ?
N5 C51 H51B 108.8 . . ?
C52 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C53 C52 C57 118.8(3) . . ?
C53 C52 C51 119.6(3) . . ?
C57 C52 C51 121.6(3) . . ?
C52 C53 C54 120.3(3) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 119.4(4) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C57 C56 C55 120.2(3) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C52 120.8(3) . . ?
C56 C57 H57 119.6 . . ?
C52 C57 H57 119.6 . . ?
N6 C61 C62 113.3(2) . . ?
N6 C61 H61A 108.9 . . ?
C62 C61 H61A 108.9 . . ?
N6 C61 H61B 108.9 . . ?
C62 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C67 C62 C63 119.3(3) . . ?
C67 C62 C61 121.7(3) . . ?
C63 C62 C61 119.0(3) . . ?
C64 C63 C62 120.6(3) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C63 119.6(3) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C66 C65 C64 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.6(3) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C62 C67 C66 119.9(3) . . ?
C62 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
O13 S1 O12 116.2(7) . . ?
O13 S1 O11 113.6(5) . . ?
O12 S1 O11 115.3(6) . . ?
O13 S1 C01 103.6(4) . . ?
O12 S1 C01 102.8(7) . . ?
O11 S1 C01 102.8(5) . . ?
F13 C01 F11 107.1(9) . . ?
F13 C01 F12 107.0(9) . . ?
F11 C01 F12 109.5(10) . . ?
F13 C01 S1 112.4(6) . . ?
F11 C01 S1 111.8(7) . . ?
F12 C01 S1 108.9(9) . . ?
O23 S2 O21 114.2(6) . . ?
O23 S2 O22 117.7(8) . . ?
O21 S2 O22 115.2(7) . . ?
O23 S2 C02 101.4(6) . . ?
O21 S2 C02 102.7(5) . . ?
O22 S2 C02 102.4(6) . . ?
F23 C02 F21 105.8(12) . . ?
F23 C02 F22 107.1(10) . . ?
F21 C02 F22 105.6(9) . . ?
F23 C02 S2 115.3(8) . . ?
F21 C02 S2 111.5(7) . . ?
F22 C02 S2 111.0(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N6 C1 N5 0.6(3) . . . . ?
C61 N6 C1 N5 179.2(3) . . . . ?
C3 N6 C1 Cu1 -178.5(2) . . . . ?
C61 N6 C1 Cu1 0.1(4) . . . . ?
C2 N5 C1 N6 -1.0(3) . . . . ?
C51 N5 C1 N6 173.3(3) . . . . ?
C2 N5 C1 Cu1 178.1(2) . . . . ?
C51 N5 C1 Cu1 -7.6(4) . . . . ?
C1 N5 C2 C7 -179.7(3) . . . . ?
C51 N5 C2 C7 6.1(5) . . . . ?
C1 N5 C2 C3 1.0(4) . . . . ?
C51 N5 C2 C3 -173.3(3) . . . . ?
C1 N6 C3 C4 179.2(3) . . . . ?
C61 N6 C3 C4 0.6(5) . . . . ?
C1 N6 C3 C2 0.0(4) . . . . ?
C61 N6 C3 C2 -178.6(3) . . . . ?
C7 C2 C3 N6 -179.9(3) . . . . ?
N5 C2 C3 N6 -0.5(3) . . . . ?
C7 C2 C3 C4 0.7(5) . . . . ?
N5 C2 C3 C4 -179.9(3) . . . . ?
N6 C3 C4 C5 -178.6(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C5 C6 C7 C2 1.2(5) . . . . ?
C3 C2 C7 C6 -1.5(5) . . . . ?
N5 C2 C7 C6 179.2(3) . . . . ?
C21 N3 C11 C12 -78.5(3) . . . . ?
C31 N3 C11 C12 157.0(3) . . . . ?
Cu1 N3 C11 C12 31.5(3) . . . . ?
C16 N1 C12 C13 -3.1(4) . . . . ?
Cu1 N1 C12 C13 -156.5(2) . . . . ?
C16 N1 C12 C11 176.0(3) . . . . ?
Cu1 N1 C12 C11 22.6(3) . . . . ?
N3 C11 C12 N1 -38.6(4) . . . . ?
N3 C11 C12 C13 140.5(3) . . . . ?
N1 C12 C13 C14 2.0(5) . . . . ?
C11 C12 C13 C14 -177.0(3) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C12 N1 C16 C15 2.8(4) . . . . ?
Cu1 N1 C16 C15 152.9(2) . . . . ?
C12 N1 C16 C17 -173.4(3) . . . . ?
Cu1 N1 C16 C17 -23.3(4) . . . . ?
C14 C15 C16 N1 -1.4(5) . . . . ?
C14 C15 C16 C17 174.7(3) . . . . ?
C27 N4 C17 C16 -80.1(3) . . . . ?
C41 N4 C17 C16 148.7(2) . . . . ?
N1 C16 C17 N4 109.9(3) . . . . ?
C15 C16 C17 N4 -66.4(3) . . . . ?
C11 N3 C21 C22 73.3(3) . . . . ?
C31 N3 C21 C22 -162.7(3) . . . . ?
Cu1 N3 C21 C22 -37.8(3) . . . . ?
C26 N2 C22 C23 1.9(4) . . . . ?
Cu1 N2 C22 C23 149.0(3) . . . . ?
C26 N2 C22 C21 -175.2(3) . . . . ?
Cu1 N2 C22 C21 -28.1(3) . . . . ?
N3 C21 C22 N2 47.7(4) . . . . ?
N3 C21 C22 C23 -129.2(3) . . . . ?
N2 C22 C23 C24 0.2(5) . . . . ?
C21 C22 C23 C24 177.0(3) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C23 C24 C25 C26 -1.5(6) . . . . ?
C22 N2 C26 C25 -3.8(5) . . . . ?
Cu1 N2 C26 C25 -146.5(3) . . . . ?
C22 N2 C26 C27 173.1(3) . . . . ?
Cu1 N2 C26 C27 30.4(4) . . . . ?
C24 C25 C26 N2 3.6(5) . . . . ?
C24 C25 C26 C27 -173.2(3) . . . . ?
C17 N4 C27 C26 79.5(3) . . . . ?
C41 N4 C27 C26 -149.3(3) . . . . ?
N2 C26 C27 N4 -112.9(3) . . . . ?
C25 C26 C27 N4 64.1(4) . . . . ?
C11 N3 C31 C33 -61.7(3) . . . . ?
C21 N3 C31 C33 175.9(3) . . . . ?
Cu1 N3 C31 C33 57.8(3) . . . . ?
C11 N3 C31 C34 -178.1(3) . . . . ?
C21 N3 C31 C34 59.5(4) . . . . ?
Cu1 N3 C31 C34 -58.6(4) . . . . ?
C11 N3 C31 C32 59.3(4) . . . . ?
C21 N3 C31 C32 -63.1(4) . . . . ?
Cu1 N3 C31 C32 178.8(2) . . . . ?
C17 N4 C41 C43 64.9(4) . . . . ?
C27 N4 C41 C43 -64.1(4) . . . . ?
C17 N4 C41 C44 -57.2(3) . . . . ?
C27 N4 C41 C44 173.9(3) . . . . ?
C17 N4 C41 C42 -173.0(3) . . . . ?
C27 N4 C41 C42 58.1(3) . . . . ?
C1 N5 C51 C52 130.4(3) . . . . ?
C2 N5 C51 C52 -56.2(4) . . . . ?
N5 C51 C52 C53 143.2(3) . . . . ?
N5 C51 C52 C57 -38.5(4) . . . . ?
C57 C52 C53 C54 -0.4(4) . . . . ?
C51 C52 C53 C54 177.9(3) . . . . ?
C52 C53 C54 C55 0.7(5) . . . . ?
C53 C54 C55 C56 -0.6(5) . . . . ?
C54 C55 C56 C57 0.4(5) . . . . ?
C55 C56 C57 C52 -0.1(5) . . . . ?
C53 C52 C57 C56 0.1(4) . . . . ?
C51 C52 C57 C56 -178.2(3) . . . . ?
C1 N6 C61 C62 124.3(3) . . . . ?
C3 N6 C61 C62 -57.3(4) . . . . ?
N6 C61 C62 C67 -39.9(4) . . . . ?
N6 C61 C62 C63 142.5(3) . . . . ?
C67 C62 C63 C64 1.9(4) . . . . ?
C61 C62 C63 C64 179.5(3) . . . . ?
C62 C63 C64 C65 -1.7(5) . . . . ?
C63 C64 C65 C66 0.1(5) . . . . ?
C64 C65 C66 C67 1.3(5) . . . . ?
C63 C62 C67 C66 -0.5(5) . . . . ?
C61 C62 C67 C66 -178.1(3) . . . . ?
C65 C66 C67 C62 -1.1(5) . . . . ?
O13 S1 C01 F13 -178.0(6) . . . . ?
O12 S1 C01 F13 -56.5(9) . . . . ?
O11 S1 C01 F13 63.6(8) . . . . ?
O13 S1 C01 F11 61.6(9) . . . . ?
O12 S1 C01 F11 -177.0(10) . . . . ?
O11 S1 C01 F11 -56.9(10) . . . . ?
O13 S1 C01 F12 -59.6(9) . . . . ?
O12 S1 C01 F12 61.9(10) . . . . ?
O11 S1 C01 F12 -178.1(9) . . . . ?
O23 S2 C02 F23 179.3(12) . . . . ?
O21 S2 C02 F23 61.1(12) . . . . ?
O22 S2 C02 F23 -58.7(13) . . . . ?
O23 S2 C02 F21 58.7(12) . . . . ?
O21 S2 C02 F21 -59.6(11) . . . . ?
O22 S2 C02 F21 -179.3(12) . . . . ?
O23 S2 C02 F22 -58.7(9) . . . . ?
O21 S2 C02 F22 -177.0(6) . . . . ?
O22 S2 C02 F22 63.3(9) . . . . ?

_refine_diff_density_max         1.131
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.052

