# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1583789'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 Cu N8, B F4, C H2 Cl2'
_chemical_formula_sum            'C37 H46 B Cl2 Cu F4 N8'
_chemical_formula_weight         824.07

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'
Cl Cl 0.3639 0.7018 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   20.808(3)
_cell_length_b                   31.071(2)
_cell_length_c                   12.2164(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.694(11)
_cell_angle_gamma                90
_cell_volume                     7897.6(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5346
_cell_measurement_theta_min      2.4970
_cell_measurement_theta_max      72.6120

_exptl_crystal_description       needles
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             3424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.504
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) 
(compiled Aug  2 2013,16:46:58) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            25996
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         76.740
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             15216
_reflns_number_gt                10628
_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,
_computing_cell_refinement       CrysAlisPro,
_computing_data_reduction        CrysAlisPro,
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15216
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     266
_refine_ls_R_factor_all          0.2276
_refine_ls_R_factor_gt           0.2039
_refine_ls_wR_factor_ref         0.5109
_refine_ls_wR_factor_gt          0.4806
_refine_ls_goodness_of_fit_ref   1.855
_refine_ls_restrained_S_all      1.860
_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
Cu1A Cu 0.12634(6) 0.33462(4) 0.58435(9) 0.0488(4) Uani 1 1 d . . . . .
N1A N 0.0964(3) 0.3051(2) 0.7229(5) 0.0435(12) Uani 1 1 d . . . . .
C1A C 0.1278(4) 0.3187(3) 0.8087(5) 0.0494(16) Uani 1 1 d . . . . .
H1AA H 0.1197 0.3076 0.8797 0.059 Uiso 1 1 calc R U . . .
C2A C 0.1750(4) 0.3510(3) 0.7906(7) 0.0516(17) Uani 1 1 d . . . . .
H2AA H 0.1990 0.3626 0.8503 0.062 Uiso 1 1 calc R U . . .
N2A N 0.1849(3) 0.3646(2) 0.6904(6) 0.0522(15) Uani 1 1 d . . . . .
C3A C 0.0472(4) 0.2733(2) 0.7319(6) 0.0435(14) Uani 1 1 d . . . . .
C4A C 0.0197(5) 0.2584(4) 0.6360(7) 0.065(2) Uani 1 1 d . . . . .
H4AA H 0.0357 0.2682 0.5679 0.078 Uiso 1 1 calc R U . . .
C5A C -0.0294(6) 0.2301(5) 0.6369(8) 0.081(3) Uani 1 1 d . . . . .
H5AA H -0.0507 0.2234 0.5698 0.097 Uiso 1 1 calc R U . . .
C6A C -0.0502(5) 0.2103(3) 0.7326(8) 0.061(2) Uani 1 1 d . . . . .
C7A C -0.0241(6) 0.2254(4) 0.8287(8) 0.077(3) Uani 1 1 d . . . . .
H7AA H -0.0391 0.2142 0.8961 0.092 Uiso 1 1 calc R U . . .
C8A C 0.0238(5) 0.2565(5) 0.8302(8) 0.079(3) Uani 1 1 d . . . . .
H8AA H 0.0408 0.2665 0.8981 0.094 Uiso 1 1 calc R U . . .
N9A N -0.0971(5) 0.1785(4) 0.7313(8) 0.078(2) Uani 1 1 d . . . . .
C10A C -0.1323(10) 0.1687(7) 0.6396(15) 0.143(10) Uani 1 1 d . . . . .
H10A H -0.1371 0.1944 0.5939 0.215 Uiso 1 1 calc R U . . .
H10B H -0.1749 0.1583 0.6609 0.215 Uiso 1 1 calc R U . . .
H10C H -0.1103 0.1462 0.5983 0.215 Uiso 1 1 calc R U . . .
C11A C -0.1223(8) 0.1632(5) 0.8364(11) 0.099(5) Uani 1 1 d . . . . .
H11A H -0.0946 0.1403 0.8652 0.149 Uiso 1 1 calc R U . . .
H11B H -0.1660 0.1521 0.8253 0.149 Uiso 1 1 calc R U . . .
H11C H -0.1232 0.1871 0.8887 0.149 Uiso 1 1 calc R U . . .
C12A C 0.2289(5) 0.3977(3) 0.6633(8) 0.0587(19) Uani 1 1 d . . . . .
C13A C 0.2436(5) 0.4037(3) 0.5561(9) 0.066(2) Uani 1 1 d . . . . .
H13A H 0.2229 0.3861 0.5029 0.079 Uiso 1 1 calc R U . . .
C14A C 0.2876(6) 0.4345(3) 0.5205(9) 0.069(2) Uani 1 1 d . . . . .
H14A H 0.2945 0.4388 0.4445 0.082 Uiso 1 1 calc R U . . .
C15A C 0.3207(6) 0.4583(4) 0.5967(11) 0.078(3) Uani 1 1 d . . . . .
C16A C 0.3029(8) 0.4525(5) 0.7080(12) 0.090(4) Uani 1 1 d . . . . .
H16A H 0.3215 0.4712 0.7612 0.108 Uiso 1 1 calc R U . . .
C17A C 0.2611(7) 0.4220(4) 0.7431(10) 0.085(4) Uani 1 1 d . . . . .
H17A H 0.2539 0.4175 0.8189 0.102 Uiso 1 1 calc R U . . .
N18A N 0.3645(7) 0.4893(5) 0.5603(13) 0.111(5) Uani 1 1 d . . . . .
C19A C 0.3867(10) 0.4891(6) 0.4514(16) 0.121(6) Uani 1 1 d . . . . .
H19A H 0.4083 0.4618 0.4364 0.181 Uiso 1 1 calc R U . . .
H19B H 0.4171 0.5129 0.4414 0.181 Uiso 1 1 calc R U . . .
H19C H 0.3502 0.4927 0.4008 0.181 Uiso 1 1 calc R U . . .
C20A C 0.4041(12) 0.5092(9) 0.6438(18) 0.152(10) Uani 1 1 d . . . . .
H20A H 0.4329 0.5302 0.6098 0.228 Uiso 1 1 calc R U . . .
H20B H 0.3767 0.5239 0.6966 0.228 Uiso 1 1 calc R U . . .
H20C H 0.4297 0.4872 0.6815 0.228 Uiso 1 1 calc R U . . .
N21A N 0.1503(4) 0.3126(2) 0.4342(5) 0.0517(15) Uani 1 1 d . . . . .
C21A C 0.1210(6) 0.3324(4) 0.3608(7) 0.078(3) Uani 1 1 d . . . . .
H21A H 0.1296 0.3273 0.2857 0.093 Uiso 1 1 calc R U . . .
C22A C 0.0720(7) 0.3642(4) 0.3948(8) 0.084(4) Uani 1 1 d . . . . .
H22A H 0.0458 0.3782 0.3414 0.100 Uiso 1 1 calc R U . . .
N22A N 0.0652(4) 0.3726(2) 0.4964(6) 0.0608(18) Uani 1 1 d . . . . .
C23A C 0.1970(4) 0.2811(2) 0.4057(6) 0.0458(15) Uani 1 1 d . . . . .
C24A C 0.2211(4) 0.2561(3) 0.4889(6) 0.0512(16) Uani 1 1 d . . . . .
H24A H 0.2071 0.2608 0.5616 0.061 Uiso 1 1 calc R U . . .
C25A C 0.2656(4) 0.2241(3) 0.4687(7) 0.060(2) Uani 1 1 d . . . . .
H25A H 0.2805 0.2065 0.5273 0.072 Uiso 1 1 calc R U . . .
C26A C 0.2892(4) 0.2170(3) 0.3620(7) 0.0558(19) Uani 1 1 d . . . . .
C27A C 0.2658(4) 0.2430(3) 0.2768(7) 0.0553(18) Uani 1 1 d . . . . .
H27A H 0.2805 0.2392 0.2042 0.066 Uiso 1 1 calc R U . . .
C28A C 0.2206(4) 0.2745(3) 0.3002(7) 0.0556(18) Uani 1 1 d . . . . .
H28A H 0.2052 0.2924 0.2424 0.067 Uiso 1 1 calc R U . . .
N29A N 0.3332(4) 0.1852(3) 0.3394(8) 0.070(2) Uani 1 1 d . . . . .
C30A C 0.3677(6) 0.1650(6) 0.4247(14) 0.097(4) Uani 1 1 d . . . . .
H30A H 0.4001 0.1849 0.4542 0.145 Uiso 1 1 calc R U . . .
H30B H 0.3890 0.1392 0.3965 0.145 Uiso 1 1 calc R U . . .
H30C H 0.3381 0.1568 0.4829 0.145 Uiso 1 1 calc R U . . .
C31A C 0.3549(5) 0.1783(5) 0.2247(11) 0.081(3) Uani 1 1 d . . . . .
H31A H 0.3176 0.1723 0.1774 0.122 Uiso 1 1 calc R U . . .
H31B H 0.3847 0.1539 0.2226 0.122 Uiso 1 1 calc R U . . .
H31C H 0.3767 0.2043 0.1986 0.122 Uiso 1 1 calc R U . . .
C32A C 0.0255(6) 0.4045(3) 0.5398(8) 0.067(3) Uani 1 1 d . . . . .
C33A C 0.0192(4) 0.4090(3) 0.6483(7) 0.0486(16) Uani 1 1 d . . . . .
H33A H 0.0434 0.3905 0.6949 0.058 Uiso 1 1 calc R U . . .
C34A C -0.0220(4) 0.4402(3) 0.6977(8) 0.0543(18) Uani 1 1 d . . . . .
H34A H -0.0226 0.4430 0.7751 0.065 Uiso 1 1 calc R U . . .
C35A C -0.0604(5) 0.4659(4) 0.6340(9) 0.068(2) Uani 1 1 d . . . . .
C36A C -0.0543(9) 0.4601(5) 0.5194(11) 0.109(6) Uani 1 1 d . . . . .
H36A H -0.0812 0.4764 0.4717 0.130 Uiso 1 1 calc R U . . .
C37A C -0.0114(11) 0.4320(6) 0.4746(10) 0.135(9) Uani 1 1 d . . . . .
H37A H -0.0066 0.4313 0.3974 0.162 Uiso 1 1 calc R U . . .
N38A N -0.0994(6) 0.4966(4) 0.6796(10) 0.092(3) Uani 1 1 d . . . . .
C39A C -0.1107(10) 0.4953(6) 0.7948(15) 0.111(5) Uani 1 1 d . . . . .
H39A H -0.1215 0.4658 0.8165 0.166 Uiso 1 1 calc R U . . .
H39B H -0.1465 0.5145 0.8124 0.166 Uiso 1 1 calc R U . . .
H39C H -0.0720 0.5046 0.8345 0.166 Uiso 1 1 calc R U . . .
C40A C -0.1392(9) 0.5244(6) 0.6093(18) 0.115(6) Uani 1 1 d . . . . .
H40A H -0.1222 0.5243 0.5349 0.172 Uiso 1 1 calc R U . . .
H40B H -0.1385 0.5539 0.6382 0.172 Uiso 1 1 calc R U . . .
H40C H -0.1835 0.5137 0.6079 0.172 Uiso 1 1 calc R U . . .
Cu1B Cu 0.62296(6) 0.16842(4) 0.57987(10) 0.0502(4) Uani 1 1 d . . . . .
N1B N 0.6506(3) 0.1979(2) 0.7187(5) 0.0482(13) Uani 1 1 d . . . . .
C1B C 0.6198(4) 0.1827(3) 0.8008(7) 0.0534(18) Uani 1 1 d . . . . .
H1BA H 0.6289 0.1931 0.8724 0.064 Uiso 1 1 calc R U . . .
C2B C 0.5713(4) 0.1497(3) 0.7853(7) 0.0552(18) Uani 1 1 d . . . . .
H2BA H 0.5479 0.1380 0.8446 0.066 Uiso 1 1 calc R U . . .
N2B N 0.5623(3) 0.1375(2) 0.6867(6) 0.0515(14) Uani 1 1 d . . . . .
C3B C 0.7000(4) 0.2292(3) 0.7276(7) 0.0524(17) Uani 1 1 d . . . . .
C4B C 0.7183(6) 0.2505(4) 0.6344(8) 0.076(3) Uani 1 1 d . . . . .
H4BA H 0.6975 0.2437 0.5670 0.091 Uiso 1 1 calc R U . . .
C5B C 0.7659(7) 0.2814(4) 0.6354(9) 0.083(3) Uani 1 1 d . . . . .
H5BA H 0.7773 0.2956 0.5695 0.100 Uiso 1 1 calc R U . . .
C6B C 0.7969(5) 0.2917(3) 0.7317(8) 0.062(2) Uani 1 1 d D . . . .
C7B C 0.7790(6) 0.2712(4) 0.8215(9) 0.075(3) Uani 1 1 d D . . . .
H7BA H 0.7994 0.2788 0.8887 0.090 Uiso 1 1 calc R U . . .
C8B C 0.7314(5) 0.2388(4) 0.8231(8) 0.063(2) Uani 1 1 d . . . . .
H8BA H 0.7215 0.2241 0.8890 0.076 Uiso 1 1 calc R U . . .
N9B N 0.8441(5) 0.3237(4) 0.7307(9) 0.076(3) Uani 0.85(2) 1 d D U P A 1
C10B C 0.8702(8) 0.3389(5) 0.6369(13) 0.086(4) Uani 0.85(2) 1 d D U P A 1
H10D H 0.9021 0.3611 0.6548 0.129 Uiso 0.85(2) 1 calc R U P A 1
H10E H 0.8910 0.3152 0.5980 0.129 Uiso 0.85(2) 1 calc R U P A 1
H10F H 0.8363 0.3513 0.5904 0.129 Uiso 0.85(2) 1 calc R U P A 1
C11B C 0.8751(7) 0.3350(5) 0.8290(13) 0.083(4) Uani 0.85(2) 1 d D U P A 1
H11D H 0.9126 0.3530 0.8135 0.124 Uiso 0.85(2) 1 d R U P A 1
H11E H 0.8452 0.3511 0.8750 0.124 Uiso 0.85(2) 1 d R U P A 1
H11F H 0.8890 0.3089 0.8674 0.124 Uiso 0.85(2) 1 d R U P A 1
N9" N 0.8529(15) 0.3132(14) 0.763(3) 0.087(11) Uiso 0.15(2) 1 d D U P A 2
C10" C 0.899(3) 0.324(3) 0.687(5) 0.090(11) Uiso 0.15(2) 1 d D U P A 2
H10G H 0.8845 0.3143 0.6145 0.136 Uiso 0.15(2) 1 calc R U P A 2
H10H H 0.9040 0.3555 0.6864 0.136 Uiso 0.15(2) 1 calc R U P A 2
H10I H 0.9395 0.3104 0.7067 0.136 Uiso 0.15(2) 1 calc R U P A 2
C11" C 0.865(3) 0.324(2) 0.871(3) 0.082(12) Uiso 0.15(2) 1 d D U P A 2
H11G H 0.8809 0.2981 0.9052 0.123 Uiso 0.15(2) 1 d R U P A 2
H11H H 0.8260 0.3341 0.9087 0.123 Uiso 0.15(2) 1 d R U P A 2
H11I H 0.8975 0.3470 0.8750 0.123 Uiso 0.15(2) 1 d R U P A 2
C12B C 0.5194(5) 0.1050(3) 0.6595(9) 0.062(2) Uani 1 1 d . . . . .
C13B C 0.5090(6) 0.0977(4) 0.5483(12) 0.080(3) Uani 1 1 d . . . . .
H13B H 0.5304 0.1149 0.4957 0.096 Uiso 1 1 calc R U . . .
C14B C 0.4684(7) 0.0662(5) 0.5152(12) 0.087(3) Uani 1 1 d . . . . .
H14B H 0.4610 0.0627 0.4388 0.105 Uiso 1 1 calc R U . . .
C15B C 0.4357(8) 0.0376(4) 0.5891(12) 0.091(4) Uani 1 1 d . . . . .
C16B C 0.4520(7) 0.0439(4) 0.6981(11) 0.086(3) Uani 1 1 d . . . . .
H16B H 0.4366 0.0239 0.7505 0.103 Uiso 1 1 calc R U . . .
C17B C 0.4894(7) 0.0778(4) 0.7346(11) 0.087(4) Uani 1 1 d . . . . .
H17B H 0.4947 0.0827 0.8110 0.104 Uiso 1 1 calc R U . . .
N18B N 0.3993(10) 0.0050(5) 0.5532(13) 0.128(6) Uani 1 1 d . . . . .
C19B C 0.3873(11) -0.0022(7) 0.4386(17) 0.130(8) Uani 1 1 d . . . . .
H19D H 0.3488 0.0137 0.4156 0.195 Uiso 1 1 calc R U . . .
H19E H 0.3808 -0.0330 0.4255 0.195 Uiso 1 1 calc R U . . .
H19F H 0.4242 0.0079 0.3966 0.195 Uiso 1 1 calc R U . . .
C20B C 0.3773(11) -0.0255(6) 0.6306(16) 0.126(8) Uani 1 1 d . . . . .
H20D H 0.4109 -0.0469 0.6446 0.190 Uiso 1 1 calc R U . . .
H20E H 0.3387 -0.0398 0.6016 0.190 Uiso 1 1 calc R U . . .
H20F H 0.3669 -0.0107 0.6990 0.190 Uiso 1 1 calc R U . . .
N21B N 0.6026(3) 0.1892(2) 0.4290(6) 0.0503(14) Uani 1 1 d . . . . .
C21B C 0.6379(5) 0.1698(3) 0.3534(7) 0.061(2) Uani 1 1 d . . . . .
H21B H 0.6327 0.1768 0.2781 0.073 Uiso 1 1 calc R U . . .
C22B C 0.6833(5) 0.1389(3) 0.3879(9) 0.067(2) Uani 1 1 d . . . . .
H22B H 0.7097 0.1242 0.3372 0.080 Uiso 1 1 calc R U . . .
N22B N 0.6875(3) 0.1312(2) 0.4942(6) 0.0537(15) Uani 1 1 d . . . . .
C23B C 0.5542(4) 0.2189(2) 0.4012(6) 0.0473(15) Uani 1 1 d . . . . .
C24B C 0.5284(4) 0.2451(3) 0.4838(7) 0.0514(17) Uani 1 1 d . . . . .
H24B H 0.5435 0.2413 0.5568 0.062 Uiso 1 1 calc R U . . .
C25B C 0.4813(5) 0.2766(3) 0.4631(8) 0.060(2) Uani 1 1 d . . . . .
H25B H 0.4655 0.2941 0.5207 0.072 Uiso 1 1 calc R U . . .
C26B C 0.4587(4) 0.2816(3) 0.3587(7) 0.0526(17) Uani 1 1 d . . . . .
C27B C 0.4838(4) 0.2540(3) 0.2735(6) 0.0529(17) Uani 1 1 d . . . . .
H27B H 0.4680 0.2570 0.2006 0.064 Uiso 1 1 calc R U . . .
C28B C 0.5294(5) 0.2240(3) 0.2960(7) 0.0562(18) Uani 1 1 d . . . . .
H28B H 0.5447 0.2061 0.2388 0.067 Uiso 1 1 calc R U . . .
N29B N 0.4154(4) 0.3130(4) 0.3323(7) 0.073(2) Uani 1 1 d . . . . .
C30B C 0.3805(7) 0.3359(6) 0.4189(13) 0.097(5) Uani 1 1 d . . . . .
H30D H 0.3625 0.3149 0.4702 0.145 Uiso 1 1 calc R U . . .
H30E H 0.3455 0.3528 0.3859 0.145 Uiso 1 1 calc R U . . .
H30F H 0.4101 0.3551 0.4582 0.145 Uiso 1 1 calc R U . . .
C31B C 0.3937(6) 0.3205(4) 0.2197(11) 0.080(3) Uani 1 1 d . . . . .
H31D H 0.4259 0.3094 0.1690 0.120 Uiso 1 1 calc R U . . .
H31E H 0.3880 0.3515 0.2077 0.120 Uiso 1 1 calc R U . . .
H31F H 0.3527 0.3057 0.2069 0.120 Uiso 1 1 calc R U . . .
C32B C 0.7295(4) 0.1008(3) 0.5386(8) 0.0544(18) Uani 1 1 d . . . . .
C33B C 0.7262(4) 0.0934(3) 0.6508(8) 0.0562(19) Uani 1 1 d . . . . .
H33B H 0.6968 0.1094 0.6935 0.067 Uiso 1 1 calc R U . . .
C34B C 0.7657(5) 0.0625(3) 0.7015(9) 0.062(2) Uani 1 1 d . . . . .
H34B H 0.7655 0.0601 0.7790 0.074 Uiso 1 1 calc R U . . .
C35B C 0.8051(5) 0.0354(4) 0.6421(11) 0.073(3) Uani 1 1 d . . . . .
C36B C 0.8083(7) 0.0436(5) 0.5301(11) 0.095(4) Uani 1 1 d . . . . .
H36B H 0.8374 0.0272 0.4875 0.114 Uiso 1 1 calc R U . . .
C37B C 0.7716(6) 0.0737(5) 0.4796(10) 0.085(3) Uani 1 1 d . . . . .
H37B H 0.7741 0.0768 0.4024 0.102 Uiso 1 1 calc R U . . .
N38B N 0.8435(6) 0.0044(4) 0.6905(9) 0.087(3) Uani 1 1 d . . . . .
C39B C 0.8464(9) 0.0024(6) 0.8054(14) 0.108(5) Uani 1 1 d . . . . .
H39D H 0.8752 -0.0210 0.8281 0.162 Uiso 1 1 calc R U . . .
H39E H 0.8627 0.0298 0.8344 0.162 Uiso 1 1 calc R U . . .
H39F H 0.8033 -0.0029 0.8339 0.162 Uiso 1 1 calc R U . . .
C40B C 0.8779(10) -0.0264(6) 0.6225(16) 0.123(7) Uani 1 1 d . . . . .
H40D H 0.9168 -0.0129 0.5940 0.184 Uiso 1 1 calc R U . . .
H40E H 0.8502 -0.0355 0.5613 0.184 Uiso 1 1 calc R U . . .
H40F H 0.8899 -0.0516 0.6666 0.184 Uiso 1 1 calc R U . . .
B10 B 0.5329(8) 0.3898(6) 0.6154(17) 0.094(5) Uani 1 1 d . . . . .
F11 F 0.5653(10) 0.4136(6) 0.6865(14) 0.194(8) Uani 1 1 d . . . . .
F12 F 0.4832(8) 0.3685(5) 0.6575(19) 0.198(9) Uani 1 1 d . . . . .
F13 F 0.5751(7) 0.3515(4) 0.5928(15) 0.156(5) Uani 1 1 d . . . . .
F14 F 0.5248(8) 0.4065(4) 0.5155(11) 0.139(4) Uani 1 1 d . . . . .
B20 B 0.2280(8) 0.4003(6) 0.1258(14) 0.119(4) Uani 0.549(11) 1 d D U P B 1
F21 F 0.1684(9) 0.4210(6) 0.1205(17) 0.139(5) Uani 0.549(11) 1 d D U P B 1
F22 F 0.2415(6) 0.3893(4) 0.2349(11) 0.089(3) Uani 0.549(11) 1 d D U P B 1
F23 F 0.2746(10) 0.4285(7) 0.0822(18) 0.158(6) Uani 0.549(11) 1 d D U P B 1
F24 F 0.2280(11) 0.3627(6) 0.0633(15) 0.140(5) Uani 0.549(11) 1 d D U P B 1
B20' B 0.2030(8) 0.3830(5) 0.1171(14) 0.095(5) Uiso 0.451(11) 1 d D U P B 2
F21' F 0.1671(8) 0.4080(5) 0.1888(15) 0.098(4) Uiso 0.451(11) 1 d D U P B 2
F22' F 0.2579(8) 0.3684(6) 0.1723(17) 0.113(5) Uiso 0.451(11) 1 d D U P B 2
F23' F 0.2216(11) 0.4059(7) 0.0253(16) 0.135(5) Uiso 0.451(11) 1 d D U P B 2
F24' F 0.1649(7) 0.3473(5) 0.0858(14) 0.087(4) Uiso 0.451(11) 1 d D U P B 2
C50 C 0.6963(12) 0.4109(18) 0.561(3) 0.24(3) Uani 0.76(3) 1 d D . P C 1
H50A H 0.6692 0.4349 0.5339 0.289 Uiso 0.76(3) 1 calc R U P C 1
H50B H 0.6689 0.3914 0.6042 0.289 Uiso 0.76(3) 1 calc R U P C 1
Cl51 Cl 0.7273(4) 0.3825(3) 0.4483(5) 0.107(2) Uani 0.76(3) 1 d D U P C 1
Cl52 Cl 0.7574(5) 0.4314(4) 0.6451(7) 0.121(3) Uani 0.76(3) 1 d D U P C 1
C50' C 0.716(3) 0.386(3) 0.608(5) 0.12(3) Uiso 0.24(3) 1 d D . P C 2
H50C H 0.6777 0.4048 0.5989 0.147 Uiso 0.24(3) 1 calc R U P C 2
H50D H 0.7042 0.3614 0.6542 0.147 Uiso 0.24(3) 1 calc R U P C 2
Cl53 Cl 0.7401(17) 0.3674(12) 0.478(3) 0.134(8) Uiso 0.24(3) 1 d D U P C 2
Cl54 Cl 0.7781(19) 0.4155(12) 0.672(3) 0.139(8) Uiso 0.24(3) 1 d D U P C 2
C60 C 0.0343(10) 0.3895(6) 0.1014(15) 0.109(5) Uani 1 1 d . . . . .
H60A H 0.0348 0.3623 0.1439 0.131 Uiso 1 1 calc R U . . .
H60B H 0.0771 0.4032 0.1075 0.131 Uiso 1 1 calc R U . . .
Cl61 Cl 0.0130(2) 0.3789(2) -0.0437(3) 0.1220(16) Uani 1 1 d . . . . .
Cl62 Cl -0.0279(3) 0.4256(2) 0.1514(5) 0.1417(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
Cu1A N2A 1.997(8) . ?
Cu1A N21A 2.026(7) . ?
Cu1A N1A 2.029(6) . ?
Cu1A N22A 2.032(8) . ?
N1A C1A 1.297(10) . ?
N1A C3A 1.429(10) . ?
C1A C2A 1.424(13) . ?
C2A N2A 1.314(11) . ?
N2A C12A 1.419(12) . ?
C3A C4A 1.378(11) . ?
C3A C8A 1.402(12) . ?
C4A C5A 1.348(15) . ?
C5A C6A 1.394(15) . ?
C6A C7A 1.370(15) . ?
C6A N9A 1.389(14) . ?
C7A C8A 1.389(16) . ?
N9A C10A 1.37(2) . ?
N9A C11A 1.472(15) . ?
C12A C13A 1.360(15) . ?
C12A C17A 1.399(16) . ?
C13A C14A 1.399(15) . ?
C14A C15A 1.369(19) . ?
C15A N18A 1.402(15) . ?
C15A C16A 1.425(19) . ?
C16A C17A 1.359(17) . ?
N18A C19A 1.41(2) . ?
N18A C20A 1.44(3) . ?
N21A C21A 1.241(12) . ?
N21A C23A 1.426(11) . ?
C21A C22A 1.482(14) . ?
C22A N22A 1.278(14) . ?
N22A C32A 1.399(12) . ?
C23A C24A 1.368(11) . ?
C23A C28A 1.400(12) . ?
C24A C25A 1.384(12) . ?
C25A C26A 1.415(13) . ?
C26A N29A 1.377(13) . ?
C26A C27A 1.400(14) . ?
C27A C28A 1.389(13) . ?
N29A C30A 1.407(18) . ?
N29A C31A 1.493(15) . ?
C32A C33A 1.340(13) . ?
C32A C37A 1.394(15) . ?
C33A C34A 1.432(12) . ?
C34A C35A 1.367(14) . ?
C35A N38A 1.373(14) . ?
C35A C36A 1.419(17) . ?
C36A C37A 1.367(18) . ?
N38A C39A 1.43(2) . ?
N38A C40A 1.47(2) . ?
Cu1B N21B 1.993(7) . ?
Cu1B N1B 2.006(7) . ?
Cu1B N2B 2.065(7) . ?
Cu1B N22B 2.066(7) . ?
N1B C1B 1.288(12) . ?
N1B C3B 1.417(12) . ?
C1B C2B 1.447(14) . ?
C2B N2B 1.276(12) . ?
N2B C12B 1.383(12) . ?
C3B C8B 1.363(12) . ?
C3B C4B 1.375(14) . ?
C4B C5B 1.381(15) . ?
C5B C6B 1.371(14) . ?
C6B C7B 1.325(17) . ?
C6B N9" 1.39(2) . ?
C6B N9B 1.398(14) . ?
C7B C8B 1.413(16) . ?
N9B C10B 1.358(15) . ?
N9B C11B 1.402(13) . ?
N9" C11" 1.377(18) . ?
N9" C10" 1.378(18) . ?
C12B C13B 1.391(18) . ?
C12B C17B 1.401(16) . ?
C13B C14B 1.352(17) . ?
C14B C15B 1.44(2) . ?
C15B N18B 1.335(19) . ?
C15B C16B 1.38(2) . ?
C16B C17B 1.381(18) . ?
N18B C20B 1.42(2) . ?
N18B C19B 1.44(2) . ?
N21B C21B 1.330(13) . ?
N21B C23B 1.406(11) . ?
C21B C22B 1.410(15) . ?
C22B N22B 1.321(14) . ?
N22B C32B 1.394(11) . ?
C23B C28B 1.387(12) . ?
C23B C24B 1.408(12) . ?
C24B C25B 1.407(13) . ?
C25B C26B 1.362(13) . ?
C26B N29B 1.365(12) . ?
C26B C27B 1.451(13) . ?
C27B C28B 1.356(13) . ?
N29B C31B 1.461(14) . ?
N29B C30B 1.473(17) . ?
C32B C33B 1.392(14) . ?
C32B C37B 1.418(14) . ?
C33B C34B 1.403(13) . ?
C34B C35B 1.386(16) . ?
C35B N38B 1.380(16) . ?
C35B C36B 1.393(18) . ?
C36B C37B 1.353(17) . ?
N38B C39B 1.41(2) . ?
N38B C40B 1.461(19) . ?
B10 F11 1.32(2) . ?
B10 F12 1.33(2) . ?
B10 F14 1.34(2) . ?
B10 F13 1.51(3) . ?
B20 F24 1.397(14) . ?
B20 F21 1.398(14) . ?
B20 F22 1.401(14) . ?
B20 F23 1.415(14) . ?
B20' F23' 1.387(14) . ?
B20' F21' 1.396(14) . ?
B20' F22' 1.396(14) . ?
B20' F24' 1.413(14) . ?
C50 Cl52 1.745(18) . ?
C50 Cl51 1.764(17) . ?
C50' Cl54 1.76(2) . ?
C50' Cl53 1.76(2) . ?
C60 Cl62 1.824(18) . ?
C60 Cl61 1.85(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Cu1A N21A 126.2(3) . . ?
N2A Cu1A N1A 81.9(3) . . ?
N21A Cu1A N1A 133.2(3) . . ?
N2A Cu1A N22A 116.4(3) . . ?
N21A Cu1A N22A 82.9(3) . . ?
N1A Cu1A N22A 120.5(3) . . ?
C1A N1A C3A 121.1(6) . . ?
C1A N1A Cu1A 111.8(5) . . ?
C3A N1A Cu1A 127.1(5) . . ?
N1A C1A C2A 116.4(7) . . ?
N2A C2A C1A 119.1(7) . . ?
C2A N2A C12A 124.0(8) . . ?
C2A N2A Cu1A 110.7(6) . . ?
C12A N2A Cu1A 125.2(6) . . ?
C4A C3A C8A 117.3(8) . . ?
C4A C3A N1A 117.3(7) . . ?
C8A C3A N1A 125.4(7) . . ?
C5A C4A C3A 121.3(8) . . ?
C4A C5A C6A 122.5(9) . . ?
C7A C6A N9A 121.6(9) . . ?
C7A C6A C5A 116.4(9) . . ?
N9A C6A C5A 121.9(9) . . ?
C6A C7A C8A 121.7(9) . . ?
C7A C8A C3A 120.3(9) . . ?
C10A N9A C6A 122.7(11) . . ?
C10A N9A C11A 116.7(11) . . ?
C6A N9A C11A 118.5(10) . . ?
C13A C12A C17A 119.1(9) . . ?
C13A C12A N2A 118.5(9) . . ?
C17A C12A N2A 122.3(9) . . ?
C12A C13A C14A 123.3(11) . . ?
C15A C14A C13A 118.9(10) . . ?
C14A C15A N18A 118.6(12) . . ?
C14A C15A C16A 116.5(10) . . ?
N18A C15A C16A 124.6(14) . . ?
C17A C16A C15A 124.4(13) . . ?
C16A C17A C12A 117.4(11) . . ?
C15A N18A C19A 121.2(14) . . ?
C15A N18A C20A 116.0(14) . . ?
C19A N18A C20A 118.4(13) . . ?
C21A N21A C23A 119.7(7) . . ?
C21A N21A Cu1A 111.2(6) . . ?
C23A N21A Cu1A 128.9(5) . . ?
N21A C21A C22A 117.5(8) . . ?
N22A C22A C21A 119.5(9) . . ?
C22A N22A C32A 125.9(9) . . ?
C22A N22A Cu1A 108.6(6) . . ?
C32A N22A Cu1A 125.4(7) . . ?
C24A C23A C28A 118.2(8) . . ?
C24A C23A N21A 116.9(7) . . ?
C28A C23A N21A 124.9(7) . . ?
C23A C24A C25A 121.0(7) . . ?
C24A C25A C26A 121.1(8) . . ?
N29A C26A C27A 119.4(8) . . ?
N29A C26A C25A 122.3(9) . . ?
C27A C26A C25A 118.3(8) . . ?
C28A C27A C26A 119.0(8) . . ?
C27A C28A C23A 122.5(8) . . ?
C26A N29A C30A 120.5(10) . . ?
C26A N29A C31A 120.0(10) . . ?
C30A N29A C31A 118.3(10) . . ?
C33A C32A C37A 116.2(9) . . ?
C33A C32A N22A 121.0(8) . . ?
C37A C32A N22A 122.8(10) . . ?
C32A C33A C34A 123.6(8) . . ?
C35A C34A C33A 120.4(9) . . ?
C34A C35A N38A 121.3(11) . . ?
C34A C35A C36A 115.3(9) . . ?
N38A C35A C36A 123.3(11) . . ?
C37A C36A C35A 122.9(11) . . ?
C36A C37A C32A 121.4(11) . . ?
C35A N38A C39A 119.0(12) . . ?
C35A N38A C40A 120.2(12) . . ?
C39A N38A C40A 119.6(12) . . ?
N21B Cu1B N1B 133.6(3) . . ?
N21B Cu1B N2B 127.6(3) . . ?
N1B Cu1B N2B 81.4(3) . . ?
N21B Cu1B N22B 81.0(3) . . ?
N1B Cu1B N22B 120.2(3) . . ?
N2B Cu1B N22B 117.7(3) . . ?
C1B N1B C3B 124.0(7) . . ?
C1B N1B Cu1B 110.5(6) . . ?
C3B N1B Cu1B 125.4(5) . . ?
N1B C1B C2B 120.7(7) . . ?
N2B C2B C1B 115.5(8) . . ?
C2B N2B C12B 122.2(8) . . ?
C2B N2B Cu1B 111.9(6) . . ?
C12B N2B Cu1B 125.8(7) . . ?
C8B C3B C4B 117.9(9) . . ?
C8B C3B N1B 123.8(9) . . ?
C4B C3B N1B 118.3(7) . . ?
C3B C4B C5B 122.2(9) . . ?
C6B C5B C4B 120.0(10) . . ?
C7B C6B C5B 117.6(9) . . ?
C7B C6B N9" 104.1(15) . . ?
C5B C6B N9" 137.0(16) . . ?
C7B C6B N9B 123.6(9) . . ?
C5B C6B N9B 118.8(9) . . ?
C6B C7B C8B 123.9(8) . . ?
C3B C8B C7B 118.3(9) . . ?
C10B N9B C6B 122.8(9) . . ?
C10B N9B C11B 116.8(12) . . ?
C6B N9B C11B 119.1(10) . . ?
C11" N9" C10" 118(2) . . ?
C11" N9" C6B 121.5(15) . . ?
C10" N9" C6B 120.8(15) . . ?
N2B C12B C13B 116.5(9) . . ?
N2B C12B C17B 125.0(11) . . ?
C13B C12B C17B 118.4(10) . . ?
C14B C13B C12B 120.0(13) . . ?
C13B C14B C15B 123.8(14) . . ?
N18B C15B C16B 123.7(13) . . ?
N18B C15B C14B 122.1(15) . . ?
C16B C15B C14B 113.8(11) . . ?
C17B C16B C15B 123.3(12) . . ?
C16B C17B C12B 120.2(12) . . ?
C15B N18B C20B 118.3(14) . . ?
C15B N18B C19B 121.9(16) . . ?
C20B N18B C19B 119.5(15) . . ?
C21B N21B C23B 121.9(7) . . ?
C21B N21B Cu1B 112.6(6) . . ?
C23B N21B Cu1B 125.4(6) . . ?
N21B C21B C22B 118.3(8) . . ?
N22B C22B C21B 116.9(8) . . ?
C22B N22B C32B 122.5(8) . . ?
C22B N22B Cu1B 111.2(6) . . ?
C32B N22B Cu1B 126.2(6) . . ?
C28B C23B N21B 123.8(7) . . ?
C28B C23B C24B 117.2(8) . . ?
N21B C23B C24B 119.0(7) . . ?
C25B C24B C23B 123.0(8) . . ?
C26B C25B C24B 118.6(8) . . ?
C25B C26B N29B 121.4(9) . . ?
C25B C26B C27B 118.8(8) . . ?
N29B C26B C27B 119.8(8) . . ?
C28B C27B C26B 121.2(7) . . ?
C27B C28B C23B 121.2(8) . . ?
C26B N29B C31B 122.1(10) . . ?
C26B N29B C30B 120.4(9) . . ?
C31B N29B C30B 116.7(10) . . ?
C33B C32B N22B 117.2(8) . . ?
C33B C32B C37B 116.1(9) . . ?
N22B C32B C37B 126.4(10) . . ?
C32B C33B C34B 120.8(9) . . ?
C35B C34B C33B 122.0(10) . . ?
N38B C35B C34B 122.8(12) . . ?
N38B C35B C36B 120.8(11) . . ?
C34B C35B C36B 116.1(10) . . ?
C37B C36B C35B 122.7(11) . . ?
C36B C37B C32B 121.9(12) . . ?
C35B N38B C39B 118.4(12) . . ?
C35B N38B C40B 120.0(12) . . ?
C39B N38B C40B 121.6(13) . . ?
F11 B10 F12 115(2) . . ?
F11 B10 F14 116.1(16) . . ?
F12 B10 F14 117.1(17) . . ?
F11 B10 F13 105.6(15) . . ?
F12 B10 F13 97.8(14) . . ?
F14 B10 F13 102.0(17) . . ?
F24 B20 F21 111.4(12) . . ?
F24 B20 F22 108.3(11) . . ?
F21 B20 F22 108.8(11) . . ?
F24 B20 F23 108.0(12) . . ?
F21 B20 F23 108.0(11) . . ?
F22 B20 F23 112.3(12) . . ?
F23' B20' F21' 112.3(12) . . ?
F23' B20' F22' 108.9(12) . . ?
F21' B20' F22' 108.6(12) . . ?
F23' B20' F24' 110.2(12) . . ?
F21' B20' F24' 107.6(11) . . ?
F22' B20' F24' 109.2(11) . . ?
Cl52 C50 Cl51 111.9(14) . . ?
Cl54 C50' Cl53 111(2) . . ?
Cl62 C60 Cl61 105.6(10) . . ?

_refine_diff_density_max         3.368
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.216

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1583790'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H40 Cu N4, C F3 O3 S, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C33.50 H41 Cl Cu F3 N4 O3 S'
_chemical_formula_weight         735.75

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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 '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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.3905(3)
_cell_length_b                   19.0233(5)
_cell_length_c                   14.4810(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.996(2)
_cell_angle_gamma                90
_cell_volume                     3325.85(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4254
_cell_measurement_theta_min      3.8830
_cell_measurement_theta_max      73.5040

_exptl_crystal_description       'platy needles'
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             1532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.744
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            10945
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.901
_diffrn_reflns_theta_max         73.783
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             6376
_reflns_number_gt                4921
_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, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+0.1585P] 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         6376
_refine_ls_number_parameters     479
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.44683(2) 0.25410(2) 0.66515(2) 0.02480(10) Uani 1 1 d . . . . .
N1 N 0.33511(14) 0.19727(10) 0.56410(12) 0.0240(4) Uani 1 1 d . . . . .
C2 C 0.24939(19) 0.15595(12) 0.57157(16) 0.0283(4) Uani 1 1 d . . . . .
H2A H 0.2348 0.1487 0.6325 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1813(2) 0.12339(14) 0.49408(18) 0.0339(5) Uani 1 1 d . . . . .
H3A H 0.1208 0.0951 0.5019 0.041 Uiso 1 1 calc R U . . .
C4 C 0.20328(19) 0.13297(14) 0.40497(17) 0.0340(5) Uani 1 1 d . . . . .
H4A H 0.1587 0.1107 0.3509 0.041 Uiso 1 1 calc R U . . .
C5 C 0.29128(19) 0.17548(13) 0.39617(15) 0.0301(5) Uani 1 1 d . . . . .
H5A H 0.3078 0.1830 0.3360 0.036 Uiso 1 1 calc R U . . .
C6 C 0.35499(17) 0.20694(12) 0.47699(14) 0.0237(4) Uani 1 1 d . . . . .
C7 C 0.44701(17) 0.25448(12) 0.47265(14) 0.0240(4) Uani 1 1 d . . . . .
H7A H 0.4672 0.2630 0.4141 0.029 Uiso 1 1 calc R U . . .
N8 N 0.49941(14) 0.28420(10) 0.54844(12) 0.0216(3) Uani 1 1 d . . . . .
C9 C 0.59311(16) 0.33217(11) 0.54589(14) 0.0213(4) Uani 1 1 d . . . . .
C10 C 0.62499(18) 0.33652(13) 0.45005(15) 0.0288(4) Uani 1 1 d . . . . .
H10A H 0.5609 0.3533 0.4013 0.035 Uiso 1 1 calc R U . . .
H10B H 0.6455 0.2892 0.4312 0.035 Uiso 1 1 calc R U . . .
C11 C 0.56092(18) 0.40535(13) 0.57463(16) 0.0296(5) Uani 1 1 d . . . . .
H11A H 0.5414 0.4028 0.6372 0.035 Uiso 1 1 calc R U . . .
H11B H 0.4952 0.4224 0.5277 0.035 Uiso 1 1 calc R U . . .
C12 C 0.69403(18) 0.30650(13) 0.62108(15) 0.0299(5) Uani 1 1 d . . . . .
H12A H 0.7162 0.2591 0.6038 0.036 Uiso 1 1 calc R U . . .
H12B H 0.6742 0.3032 0.6835 0.036 Uiso 1 1 calc R U . . .
C13 C 0.72335(19) 0.38716(13) 0.45612(15) 0.0301(5) Uani 1 1 d . . . . .
H13A H 0.7438 0.3895 0.3932 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6578(2) 0.45704(13) 0.57980(17) 0.0324(5) Uani 1 1 d . . . . .
H14A H 0.6360 0.5049 0.5975 0.039 Uiso 1 1 calc R U . . .
C15 C 0.79176(18) 0.35824(14) 0.62751(17) 0.0329(5) Uani 1 1 d . . . . .
H15A H 0.8568 0.3415 0.6767 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6888(2) 0.45983(14) 0.48296(18) 0.0363(5) Uani 1 1 d . . . . .
H16A H 0.6246 0.4765 0.4342 0.044 Uiso 1 1 calc R U . . .
H16B H 0.7506 0.4934 0.4856 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7573(2) 0.43062(15) 0.65423(17) 0.0372(6) Uani 1 1 d . . . . .
H17A H 0.8199 0.4638 0.6591 0.045 Uiso 1 1 calc R U . . .
H17B H 0.7378 0.4284 0.7168 0.045 Uiso 1 1 calc R U . . .
C18 C 0.82238(19) 0.36104(15) 0.53107(18) 0.0354(5) Uani 1 1 d . . . . .
H18A H 0.8861 0.3931 0.5343 0.042 Uiso 1 1 calc R U . . .
H18B H 0.8442 0.3136 0.5137 0.042 Uiso 1 1 calc R U . . .
N21 N 0.56091(15) 0.20133(10) 0.76950(12) 0.0251(4) Uani 1 1 d . . . . .
C22 C 0.6482(2) 0.16138(13) 0.76485(17) 0.0327(5) Uani 1 1 d . . . . .
H22A H 0.6616 0.1510 0.7043 0.039 Uiso 1 1 calc R U . . .
C23 C 0.7202(2) 0.13438(14) 0.84450(18) 0.0366(5) Uani 1 1 d . . . . .
H23A H 0.7820 0.1067 0.8384 0.044 Uiso 1 1 calc R U . . .
C24 C 0.7002(2) 0.14847(14) 0.93258(17) 0.0349(5) Uani 1 1 d . . . . .
H24A H 0.7475 0.1299 0.9881 0.042 Uiso 1 1 calc R U . . .
C25 C 0.61016(19) 0.19019(14) 0.93920(15) 0.0304(5) Uani 1 1 d . . . . .
H25A H 0.5945 0.2005 0.9991 0.036 Uiso 1 1 calc R U . . .
C26 C 0.54348(17) 0.21653(12) 0.85607(15) 0.0244(4) Uani 1 1 d . . . . .
C27 C 0.45296(17) 0.26514(12) 0.85815(14) 0.0246(4) Uani 1 1 d . . . . .
H27A H 0.4336 0.2763 0.9163 0.030 Uiso 1 1 calc R U . . .
N28 N 0.39996(13) 0.29264(10) 0.78013(11) 0.0213(3) Uani 1 1 d . . . . .
C29 C 0.30780(16) 0.34239(11) 0.78054(13) 0.0215(4) Uani 1 1 d . . . . .
C30 C 0.28229(19) 0.35501(15) 0.87771(15) 0.0344(5) Uani 1 1 d . . . . .
H30A H 0.3484 0.3747 0.9216 0.041 Uiso 1 1 calc R U . . .
H30B H 0.2634 0.3099 0.9043 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3361(2) 0.41263(13) 0.73960(18) 0.0328(5) Uani 1 1 d . . . . .
H31A H 0.3523 0.4047 0.6765 0.039 Uiso 1 1 calc R U . . .
H31B H 0.4030 0.4330 0.7816 0.039 Uiso 1 1 calc R U . . .
C32 C 0.20455(18) 0.31168(13) 0.71338(16) 0.0295(5) Uani 1 1 d . . . . .
H32A H 0.1852 0.2661 0.7384 0.035 Uiso 1 1 calc R U . . .
H32B H 0.2202 0.3034 0.6502 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1847(2) 0.40648(17) 0.86810(17) 0.0395(6) Uani 1 1 d . . . . .
H33A H 0.1687 0.4146 0.9319 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2386(2) 0.46407(14) 0.7305(2) 0.0404(6) Uani 1 1 d . . . . .
H34A H 0.2579 0.5098 0.7043 0.048 Uiso 1 1 calc R U . . .
C35 C 0.10675(18) 0.36313(15) 0.70437(17) 0.0343(5) Uani 1 1 d . . . . .
H35A H 0.0399 0.3428 0.6607 0.041 Uiso 1 1 calc R U . . .
C36 C 0.2149(2) 0.47598(16) 0.8285(2) 0.0451(6) Uani 1 1 d . . . . .
H36A H 0.2811 0.4961 0.8716 0.054 Uiso 1 1 calc R U . . .
H36B H 0.1530 0.5097 0.8236 0.054 Uiso 1 1 calc R U . . .
C37 C 0.1358(2) 0.43321(16) 0.66477(17) 0.0400(6) Uani 1 1 d . . . . .
H37A H 0.1500 0.4260 0.6008 0.048 Uiso 1 1 calc R U . . .
H37B H 0.0730 0.4663 0.6592 0.048 Uiso 1 1 calc R U . . .
C38 C 0.0819(2) 0.37528(16) 0.80177(19) 0.0385(6) Uani 1 1 d . . . . .
H38A H 0.0620 0.3302 0.8278 0.046 Uiso 1 1 calc R U . . .
H38B H 0.0186 0.4080 0.7962 0.046 Uiso 1 1 calc R U . . .
S40 S 0.51839(5) 0.66153(4) 0.82208(4) 0.02938(19) Uani 0.912(2) 1 d D U P A 1
O41 O 0.40840(15) 0.63782(14) 0.77841(14) 0.0426(5) Uani 0.912(2) 1 d D U P A 1
O42 O 0.5793(3) 0.69431(18) 0.7587(2) 0.0421(9) Uani 0.912(2) 1 d D U P A 1
O43 O 0.5303(3) 0.69474(18) 0.9140(2) 0.0434(10) Uani 0.912(2) 1 d D U P A 1
C40 C 0.5925(2) 0.57905(17) 0.8517(2) 0.0407(6) Uani 0.912(2) 1 d D U P A 1
F41 F 0.69940(16) 0.58960(16) 0.89173(16) 0.0694(7) Uani 0.912(2) 1 d D U P A 1
F42 F 0.5513(3) 0.54075(13) 0.91305(19) 0.0576(7) Uani 0.912(2) 1 d D U P A 1
F43 F 0.5887(3) 0.53856(13) 0.77556(19) 0.0643(7) Uani 0.912(2) 1 d D U P A 1
S40' S 0.5843(6) 0.6665(3) 0.8482(5) 0.0286(19) Uiso 0.088(2) 1 d D U P A 2
O41' O 0.6970(11) 0.6462(11) 0.8930(14) 0.036(4) Uiso 0.088(2) 1 d D U P A 2
O42' O 0.559(3) 0.7042(14) 0.7585(18) 0.024(5) Uiso 0.088(2) 1 d D U P A 2
O43' O 0.513(3) 0.7008(14) 0.900(3) 0.022(6) Uiso 0.088(2) 1 d D U P A 2
C40' C 0.5173(13) 0.5828(8) 0.8164(12) 0.037(5) Uiso 0.088(2) 1 d D U P A 2
F41' F 0.4090(13) 0.5897(13) 0.7788(16) 0.061(5) Uiso 0.088(2) 1 d D U P A 2
F42' F 0.521(3) 0.5401(12) 0.890(2) 0.054(5) Uiso 0.088(2) 1 d D U P A 2
F43' F 0.5555(19) 0.5486(10) 0.7494(15) 0.041(6) Uiso 0.088(2) 1 d D U P A 2
C50 C 0.4507(8) 0.0209(4) 0.4799(7) 0.059(2) Uani 0.421(5) 1 d D U P B -1
H50A H 0.4535 0.0581 0.4326 0.070 Uiso 0.421(5) 1 calc R U P B -1
H50B H 0.3739 0.0182 0.4889 0.070 Uiso 0.421(5) 1 calc R U P B -1
Cl1 Cl 0.5402(8) 0.0418(6) 0.5863(5) 0.102(4) Uani 0.421(5) 1 d D U P B -1
Cl2 Cl 0.4887(4) -0.0605(3) 0.4384(4) 0.0595(11) Uani 0.421(5) 1 d D . P B -1
C50' C 0.477(5) 0.055(3) 0.532(3) 0.070(11) Uiso 0.079(5) 1 d D U P B -2
H50C H 0.4181 0.0644 0.5656 0.084 Uiso 0.079(5) 1 calc R U P B -2
H50D H 0.5048 0.1005 0.5132 0.084 Uiso 0.079(5) 1 calc R U P B -2
Cl1' Cl 0.5857(17) 0.0104(13) 0.6066(13) 0.075(5) Uiso 0.079(5) 1 d D U P B -2
Cl2' Cl 0.4236(15) 0.0062(13) 0.4303(14) 0.086(5) Uiso 0.079(5) 1 d D U P B -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 N28 2.0204(17) . ?
Cu1 N8 2.0258(17) . ?
Cu1 N1 2.0772(18) . ?
Cu1 N21 2.0805(18) . ?
N1 C2 1.345(3) . ?
N1 C6 1.351(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.390(4) . ?
C4 C5 1.386(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.468(3) . ?
C7 N8 1.275(3) . ?
N8 C9 1.484(3) . ?
C9 C10 1.528(3) . ?
C9 C11 1.531(3) . ?
C9 C12 1.541(3) . ?
C10 C13 1.541(3) . ?
C11 C14 1.541(3) . ?
C12 C15 1.547(3) . ?
C13 C16 1.523(4) . ?
C13 C18 1.527(3) . ?
C14 C17 1.529(4) . ?
C14 C16 1.536(3) . ?
C15 C17 1.517(4) . ?
C15 C18 1.528(3) . ?
N21 C22 1.336(3) . ?
N21 C26 1.350(3) . ?
C22 C23 1.388(3) . ?
C23 C24 1.379(4) . ?
C24 C25 1.390(4) . ?
C25 C26 1.391(3) . ?
C26 C27 1.459(3) . ?
C27 N28 1.284(3) . ?
N28 C29 1.484(3) . ?
C29 C30 1.529(3) . ?
C29 C31 1.534(3) . ?
C29 C32 1.538(3) . ?
C30 C33 1.538(3) . ?
C31 C34 1.537(3) . ?
C32 C35 1.540(3) . ?
C33 C36 1.521(4) . ?
C33 C38 1.532(4) . ?
C34 C37 1.525(4) . ?
C34 C36 1.529(4) . ?
C35 C37 1.526(4) . ?
C35 C38 1.527(3) . ?
S40 O41 1.440(2) . ?
S40 O43 1.451(3) . ?
S40 O42 1.454(3) . ?
S40 C40 1.820(3) . ?
C40 F41 1.336(4) . ?
C40 F42 1.336(4) . ?
C40 F43 1.337(4) . ?
S40' O43' 1.445(15) . ?
S40' O41' 1.454(13) . ?
S40' O42' 1.455(15) . ?
S40' C40' 1.807(14) . ?
C40' F42' 1.333(15) . ?
C40' F41' 1.336(14) . ?
C40' F43' 1.339(14) . ?
C50 Cl1 1.730(11) . ?
C50 Cl2 1.764(9) . ?
C50' Cl2' 1.735(18) . ?
C50' Cl1' 1.744(18) . ?

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
N28 Cu1 N8 142.27(8) . . ?
N28 Cu1 N1 119.99(7) . . ?
N8 Cu1 N1 81.25(7) . . ?
N28 Cu1 N21 81.42(7) . . ?
N8 Cu1 N21 116.67(7) . . ?
N1 Cu1 N21 119.79(8) . . ?
C2 N1 C6 117.88(18) . . ?
C2 N1 Cu1 131.35(15) . . ?
C6 N1 Cu1 110.75(14) . . ?
N1 C2 C3 122.9(2) . . ?
C2 C3 C4 118.8(2) . . ?
C5 C4 C3 119.0(2) . . ?
C4 C5 C6 118.9(2) . . ?
N1 C6 C5 122.6(2) . . ?
N1 C6 C7 115.50(18) . . ?
C5 C6 C7 121.89(19) . . ?
N8 C7 C6 119.11(18) . . ?
C7 N8 C9 120.07(17) . . ?
C7 N8 Cu1 113.32(15) . . ?
C9 N8 Cu1 126.51(13) . . ?
N8 C9 C10 114.80(16) . . ?
N8 C9 C11 107.42(16) . . ?
C10 C9 C11 109.51(18) . . ?
N8 C9 C12 107.62(17) . . ?
C10 C9 C12 108.93(17) . . ?
C11 C9 C12 108.39(18) . . ?
C9 C10 C13 110.17(18) . . ?
C9 C11 C14 110.22(18) . . ?
C9 C12 C15 109.93(18) . . ?
C16 C13 C18 109.9(2) . . ?
C16 C13 C10 108.56(19) . . ?
C18 C13 C10 109.6(2) . . ?
C17 C14 C16 109.1(2) . . ?
C17 C14 C11 108.7(2) . . ?
C16 C14 C11 109.27(19) . . ?
C17 C15 C18 110.1(2) . . ?
C17 C15 C12 109.36(19) . . ?
C18 C15 C12 108.6(2) . . ?
C13 C16 C14 110.1(2) . . ?
C15 C17 C14 110.30(19) . . ?
C13 C18 C15 109.63(19) . . ?
C22 N21 C26 117.97(19) . . ?
C22 N21 Cu1 131.56(15) . . ?
C26 N21 Cu1 110.28(14) . . ?
N21 C22 C23 123.0(2) . . ?
C24 C23 C22 118.8(2) . . ?
C23 C24 C25 119.2(2) . . ?
C24 C25 C26 118.4(2) . . ?
N21 C26 C25 122.6(2) . . ?
N21 C26 C27 116.04(18) . . ?
C25 C26 C27 121.3(2) . . ?
N28 C27 C26 118.92(18) . . ?
C27 N28 C29 119.88(17) . . ?
C27 N28 Cu1 113.10(15) . . ?
C29 N28 Cu1 126.78(12) . . ?
N28 C29 C30 114.97(17) . . ?
N28 C29 C31 108.11(16) . . ?
C30 C29 C31 109.36(19) . . ?
N28 C29 C32 106.66(17) . . ?
C30 C29 C32 109.08(18) . . ?
C31 C29 C32 108.46(18) . . ?
C29 C30 C33 109.74(18) . . ?
C29 C31 C34 110.10(18) . . ?
C29 C32 C35 109.81(19) . . ?
C36 C33 C38 109.9(2) . . ?
C36 C33 C30 109.4(2) . . ?
C38 C33 C30 109.6(2) . . ?
C37 C34 C36 109.2(2) . . ?
C37 C34 C31 109.8(2) . . ?
C36 C34 C31 109.1(2) . . ?
C37 C35 C38 109.2(2) . . ?
C37 C35 C32 109.8(2) . . ?
C38 C35 C32 109.6(2) . . ?
C33 C36 C34 109.6(2) . . ?
C34 C37 C35 109.6(2) . . ?
C35 C38 C33 109.01(19) . . ?
O41 S40 O43 115.50(18) . . ?
O41 S40 O42 115.58(17) . . ?
O43 S40 O42 115.6(2) . . ?
O41 S40 C40 102.19(15) . . ?
O43 S40 C40 102.54(18) . . ?
O42 S40 C40 102.27(18) . . ?
F41 C40 F42 106.5(3) . . ?
F41 C40 F43 107.0(3) . . ?
F42 C40 F43 106.6(3) . . ?
F41 C40 S40 111.8(2) . . ?
F42 C40 S40 112.2(2) . . ?
F43 C40 S40 112.3(2) . . ?
O43' S40' O41' 121.9(19) . . ?
O43' S40' O42' 102(2) . . ?
O41' S40' O42' 121.3(19) . . ?
O43' S40' C40' 103.3(11) . . ?
O41' S40' C40' 102.7(9) . . ?
O42' S40' C40' 102.3(11) . . ?
F42' C40' F41' 104(2) . . ?
F42' C40' F43' 109(2) . . ?
F41' C40' F43' 103.8(18) . . ?
F42' C40' S40' 113.7(13) . . ?
F41' C40' S40' 112.3(12) . . ?
F43' C40' S40' 113.3(12) . . ?
Cl1 C50 Cl2 109.8(6) . . ?
Cl2' C50' Cl1' 111.3(18) . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1583791'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 Cu N4, C F3 O3 S'
_chemical_formula_sum            'C37 H44 Cu F3 N4 O3 S'
_chemical_formula_weight         745.36

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1002(5)
_cell_length_b                   10.9858(6)
_cell_length_c                   19.3481(7)
_cell_angle_alpha                89.693(4)
_cell_angle_beta                 79.192(4)
_cell_angle_gamma                82.793(4)
_cell_volume                     1884.64(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    233(2)
_cell_measurement_reflns_used    2893
_cell_measurement_theta_min      2.5220
_cell_measurement_theta_max      26.5060

_exptl_crystal_description       blocks
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.689
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      233(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            10872
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.712
_diffrn_reflns_theta_max         28.199
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7408
_reflns_number_gt                5713
_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, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+0.9974P] 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         7408
_refine_ls_number_parameters     483
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.074
_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 0.56228(4) 0.76683(3) 0.28357(2) 0.04338(13) Uani 1 1 d . . . . .
N1 N 0.3753(3) 0.7558(2) 0.36012(11) 0.0386(5) Uani 1 1 d . . . . .
C2 C 0.2841(4) 0.8432(3) 0.40048(16) 0.0497(8) Uani 1 1 d . . . . .
H2A H 0.3011 0.9253 0.3931 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1669(4) 0.8189(3) 0.45212(15) 0.0499(8) Uani 1 1 d . . . . .
H3A H 0.1052 0.8832 0.4792 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1406(4) 0.6999(3) 0.46397(15) 0.0512(8) Uani 1 1 d . . . . .
H4A H 0.0612 0.6812 0.4994 0.061 Uiso 1 1 calc R U . . .
C5 C 0.2329(3) 0.6080(3) 0.42292(15) 0.0459(7) Uani 1 1 d . . . . .
H5A H 0.2170 0.5254 0.4295 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3487(3) 0.6394(2) 0.37205(13) 0.0345(6) Uani 1 1 d . . . . .
C7 C 0.4518(3) 0.5480(2) 0.32616(13) 0.0368(6) Uani 1 1 d . . . . .
H7A H 0.4385 0.4645 0.3293 0.044 Uiso 1 1 calc R U . . .
N8 N 0.5600(2) 0.58272(19) 0.28183(11) 0.0329(5) Uani 1 1 d . . . . .
C9 C 0.6589(3) 0.4924(2) 0.23680(14) 0.0371(6) Uani 1 1 d . . . . .
C10 C 0.6085(3) 0.4342(3) 0.18375(15) 0.0447(7) Uani 1 1 d . . . . .
C11 C 0.7139(4) 0.3500(3) 0.14050(18) 0.0601(9) Uani 1 1 d . . . . .
H11A H 0.6843 0.3099 0.1035 0.072 Uiso 1 1 calc R U . . .
C12 C 0.8581(4) 0.3250(3) 0.1510(2) 0.0654(10) Uani 1 1 d . . . . .
H12A H 0.9259 0.2666 0.1219 0.078 Uiso 1 1 calc R U . . .
C13 C 0.9056(4) 0.3834(3) 0.2031(2) 0.0617(9) Uani 1 1 d . . . . .
H13A H 1.0057 0.3645 0.2096 0.074 Uiso 1 1 calc R U . . .
C14 C 0.8085(3) 0.4703(3) 0.24664(16) 0.0465(7) Uani 1 1 d . . . . .
C15 C 0.4482(4) 0.4607(3) 0.16997(16) 0.0548(8) Uani 1 1 d . . . . .
H15A H 0.3901 0.5200 0.2064 0.066 Uiso 1 1 calc R U . . .
C16 C 0.4466(6) 0.5183(5) 0.0985(3) 0.1044(16) Uani 1 1 d . . . . .
H16A H 0.4842 0.5972 0.0979 0.157 Uiso 1 1 calc R U . . .
H16B H 0.3442 0.5296 0.0898 0.157 Uiso 1 1 calc R U . . .
H16C H 0.5104 0.4648 0.0622 0.157 Uiso 1 1 calc R U . . .
C17 C 0.3722(5) 0.3454(4) 0.1755(2) 0.0835(13) Uani 1 1 d . . . . .
H17A H 0.4318 0.2835 0.1427 0.125 Uiso 1 1 calc R U . . .
H17B H 0.2724 0.3637 0.1642 0.125 Uiso 1 1 calc R U . . .
H17C H 0.3637 0.3150 0.2230 0.125 Uiso 1 1 calc R U . . .
C18 C 0.8604(4) 0.5377(3) 0.30386(19) 0.0562(8) Uani 1 1 d . . . . .
H18A H 0.7916 0.6154 0.3141 0.067 Uiso 1 1 calc R U . . .
C19 C 0.8487(5) 0.4668(4) 0.3715(2) 0.0831(12) Uani 1 1 d . . . . .
H19A H 0.7448 0.4529 0.3879 0.125 Uiso 1 1 calc R U . . .
H19B H 0.8817 0.5135 0.4069 0.125 Uiso 1 1 calc R U . . .
H19C H 0.9122 0.3885 0.3630 0.125 Uiso 1 1 calc R U . . .
C20 C 1.0184(5) 0.5714(5) 0.2811(2) 0.0939(15) Uani 1 1 d . . . . .
H20B H 1.0360 0.6330 0.3133 0.141 Uiso 1 1 calc R U . . .
H20C H 1.0294 0.6038 0.2340 0.141 Uiso 1 1 calc R U . . .
H20A H 1.0910 0.4989 0.2815 0.141 Uiso 1 1 calc R U . . .
N21 N 0.7006(3) 0.8797(2) 0.31660(11) 0.0412(6) Uani 1 1 d . . . . .
C22 C 0.7585(4) 0.8780(3) 0.37458(16) 0.0575(9) Uani 1 1 d . . . . .
H22A H 0.7519 0.8089 0.4033 0.069 Uiso 1 1 calc R U . . .
C23 C 0.8277(4) 0.9727(4) 0.39466(19) 0.0655(10) Uani 1 1 d . . . . .
H23A H 0.8685 0.9675 0.4359 0.079 Uiso 1 1 calc R U . . .
C24 C 0.8363(4) 1.0744(4) 0.35394(19) 0.0631(10) Uani 1 1 d . . . . .
H24A H 0.8829 1.1402 0.3668 0.076 Uiso 1 1 calc R U . . .
C25 C 0.7760(4) 1.0792(3) 0.29407(17) 0.0526(8) Uani 1 1 d . . . . .
H25A H 0.7799 1.1484 0.2653 0.063 Uiso 1 1 calc R U . . .
C26 C 0.7094(3) 0.9803(3) 0.27677(14) 0.0376(6) Uani 1 1 d . . . . .
C27 C 0.6461(3) 0.9752(3) 0.21330(14) 0.0405(7) Uani 1 1 d . . . . .
H27A H 0.6524 1.0395 0.1811 0.049 Uiso 1 1 calc R U . . .
N28 N 0.5822(2) 0.8827(2) 0.20183(11) 0.0338(5) Uani 1 1 d . . . . .
C29 C 0.5351(3) 0.8723(3) 0.13544(13) 0.0374(6) Uani 1 1 d . . . . .
C30 C 0.6413(3) 0.8235(3) 0.07767(14) 0.0452(7) Uani 1 1 d . . . . .
C31 C 0.5926(4) 0.8140(3) 0.01433(16) 0.0564(9) Uani 1 1 d . . . . .
H31A H 0.6619 0.7819 -0.0256 0.068 Uiso 1 1 calc R U . . .
C32 C 0.4463(4) 0.8505(3) 0.00887(17) 0.0596(9) Uani 1 1 d . . . . .
H32A H 0.4162 0.8451 -0.0348 0.072 Uiso 1 1 calc R U . . .
C33 C 0.3433(4) 0.8947(3) 0.06687(17) 0.0549(8) Uani 1 1 d . . . . .
H33A H 0.2425 0.9180 0.0625 0.066 Uiso 1 1 calc R U . . .
C34 C 0.3837(3) 0.9062(3) 0.13198(15) 0.0433(7) Uani 1 1 d . . . . .
C35 C 0.8051(4) 0.7806(4) 0.08240(17) 0.0609(9) Uani 1 1 d . . . . .
H35A H 0.8128 0.7809 0.1328 0.073 Uiso 1 1 calc R U . . .
C36 C 0.8580(5) 0.6505(4) 0.0532(3) 0.0921(14) Uani 1 1 d . . . . .
H36B H 0.9588 0.6244 0.0617 0.138 Uiso 1 1 calc R U . . .
H36C H 0.8590 0.6489 0.0030 0.138 Uiso 1 1 calc R U . . .
H36A H 0.7897 0.5953 0.0764 0.138 Uiso 1 1 calc R U . . .
C37 C 0.9076(5) 0.8677(4) 0.0454(3) 0.0938(14) Uani 1 1 d . . . . .
H37B H 1.0104 0.8410 0.0510 0.141 Uiso 1 1 calc R U . . .
H37A H 0.8758 0.9495 0.0657 0.141 Uiso 1 1 calc R U . . .
H37C H 0.9027 0.8689 -0.0042 0.141 Uiso 1 1 calc R U . . .
C38 C 0.2680(3) 0.9508(3) 0.19587(17) 0.0527(8) Uani 1 1 d . . . . .
H38A H 0.3223 0.9683 0.2338 0.063 Uiso 1 1 calc R U . . .
C39 C 0.1692(5) 1.0683(4) 0.1829(2) 0.0841(12) Uani 1 1 d . . . . .
H39A H 0.2322 1.1266 0.1591 0.126 Uiso 1 1 calc R U . . .
H39B H 0.1137 1.1034 0.2275 0.126 Uiso 1 1 calc R U . . .
H39C H 0.0987 1.0495 0.1538 0.126 Uiso 1 1 calc R U . . .
C40 C 0.1688(4) 0.8515(4) 0.2214(2) 0.0739(11) Uani 1 1 d . . . . .
H40A H 0.1132 0.8336 0.1853 0.111 Uiso 1 1 calc R U . . .
H40B H 0.0985 0.8799 0.2640 0.111 Uiso 1 1 calc R U . . .
H40C H 0.2315 0.7777 0.2312 0.111 Uiso 1 1 calc R U . . .
S50 S 0.2797(3) 0.19957(14) 0.38568(16) 0.0490(6) Uani 0.754(13) 1 d D U P A 1
O51 O 0.1646(7) 0.1436(5) 0.4308(4) 0.082(2) Uani 0.754(13) 1 d D U P A 1
O52 O 0.3742(8) 0.1157(5) 0.3319(3) 0.0792(16) Uani 0.754(13) 1 d D U P A 1
O53 O 0.2356(6) 0.3186(3) 0.3593(4) 0.0689(13) Uani 0.754(13) 1 d D U P A 1
C50 C 0.4150(8) 0.2258(7) 0.4387(4) 0.089(4) Uani 0.754(13) 1 d D U P A 1
F51 F 0.5300(5) 0.2802(5) 0.4057(4) 0.0845(14) Uani 0.754(13) 1 d D U P A 1
F52 F 0.3433(9) 0.3010(5) 0.4947(3) 0.124(2) Uani 0.754(13) 1 d D U P A 1
F53 F 0.4714(9) 0.1223(6) 0.4645(4) 0.116(3) Uani 0.754(13) 1 d D U P A 1
S50' S 0.2461(12) 0.2195(11) 0.4039(6) 0.080(2) Uiso 0.246(13) 1 d D U P A 2
O51' O 0.161(2) 0.1473(19) 0.4488(10) 0.070(5) Uiso 0.246(13) 1 d D U P A 2
O52' O 0.335(2) 0.1377(17) 0.3383(8) 0.076(5) Uiso 0.246(13) 1 d D U P A 2
O53' O 0.2049(19) 0.3339(13) 0.3813(8) 0.067(5) Uiso 0.246(13) 1 d D U P A 2
C50' C 0.4168(15) 0.2328(14) 0.4390(7) 0.056(7) Uiso 0.246(13) 1 d D U P A 2
F51' F 0.5239(15) 0.2606(16) 0.3846(7) 0.075(5) Uiso 0.246(13) 1 d D U P A 2
F52' F 0.3807(16) 0.3234(15) 0.4863(7) 0.072(4) Uiso 0.246(13) 1 d D U P A 2
F53' F 0.466(2) 0.1310(15) 0.4682(11) 0.095(7) Uiso 0.246(13) 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 N28 2.021(2) . ?
Cu1 N8 2.026(2) . ?
Cu1 N1 2.051(2) . ?
Cu1 N21 2.058(2) . ?
N1 C2 1.336(4) . ?
N1 C6 1.342(3) . ?
C2 C3 1.370(4) . ?
C3 C4 1.368(4) . ?
C4 C5 1.379(4) . ?
C5 C6 1.378(4) . ?
C6 C7 1.463(4) . ?
C7 N8 1.274(3) . ?
N8 C9 1.430(3) . ?
C9 C10 1.389(4) . ?
C9 C14 1.401(4) . ?
C10 C11 1.400(4) . ?
C10 C15 1.524(4) . ?
C11 C12 1.359(5) . ?
C12 C13 1.362(5) . ?
C13 C14 1.385(4) . ?
C14 C18 1.513(4) . ?
C15 C17 1.511(5) . ?
C15 C16 1.519(5) . ?
C18 C19 1.513(5) . ?
C18 C20 1.514(5) . ?
N21 C22 1.325(4) . ?
N21 C26 1.345(3) . ?
C22 C23 1.375(5) . ?
C23 C24 1.365(5) . ?
C24 C25 1.370(5) . ?
C25 C26 1.380(4) . ?
C26 C27 1.455(4) . ?
C27 N28 1.272(3) . ?
N28 C29 1.438(3) . ?
C29 C30 1.394(4) . ?
C29 C34 1.395(4) . ?
C30 C31 1.388(4) . ?
C30 C35 1.525(4) . ?
C31 C32 1.365(5) . ?
C32 C33 1.368(5) . ?
C33 C34 1.387(4) . ?
C34 C38 1.505(4) . ?
C35 C37 1.505(5) . ?
C35 C36 1.526(6) . ?
C38 C40 1.525(5) . ?
C38 C39 1.525(5) . ?
S50 O51 1.432(4) . ?
S50 O53 1.438(3) . ?
S50 O52 1.465(4) . ?
S50 C50 1.794(7) . ?
C50 F53 1.323(6) . ?
C50 F51 1.328(7) . ?
C50 F52 1.375(7) . ?
S50' O53' 1.359(10) . ?
S50' O51' 1.371(11) . ?
S50' O52' 1.586(11) . ?
S50' C50' 1.830(11) . ?
C50' F53' 1.315(12) . ?
C50' F52' 1.324(12) . ?
C50' F51' 1.356(12) . ?

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
N28 Cu1 N8 128.58(8) . . ?
N28 Cu1 N1 127.33(9) . . ?
N8 Cu1 N1 80.98(9) . . ?
N28 Cu1 N21 80.75(9) . . ?
N8 Cu1 N21 134.02(9) . . ?
N1 Cu1 N21 110.44(9) . . ?
C2 N1 C6 117.1(2) . . ?
C2 N1 Cu1 130.7(2) . . ?
C6 N1 Cu1 112.06(18) . . ?
N1 C2 C3 123.1(3) . . ?
C4 C3 C2 119.4(3) . . ?
C3 C4 C5 118.7(3) . . ?
C6 C5 C4 118.7(3) . . ?
N1 C6 C5 123.0(3) . . ?
N1 C6 C7 114.6(2) . . ?
C5 C6 C7 122.4(3) . . ?
N8 C7 C6 119.2(2) . . ?
C7 N8 C9 118.6(2) . . ?
C7 N8 Cu1 112.99(18) . . ?
C9 N8 Cu1 128.37(17) . . ?
C10 C9 C14 122.2(3) . . ?
C10 C9 N8 120.6(2) . . ?
C14 C9 N8 117.2(2) . . ?
C9 C10 C11 117.0(3) . . ?
C9 C10 C15 123.2(3) . . ?
C11 C10 C15 119.8(3) . . ?
C12 C11 C10 121.2(3) . . ?
C11 C12 C13 120.9(3) . . ?
C12 C13 C14 120.9(3) . . ?
C13 C14 C9 117.7(3) . . ?
C13 C14 C18 121.6(3) . . ?
C9 C14 C18 120.7(3) . . ?
C17 C15 C16 110.4(3) . . ?
C17 C15 C10 111.0(3) . . ?
C16 C15 C10 111.1(3) . . ?
C19 C18 C14 112.0(3) . . ?
C19 C18 C20 110.3(3) . . ?
C14 C18 C20 112.6(3) . . ?
C22 N21 C26 117.5(3) . . ?
C22 N21 Cu1 130.5(2) . . ?
C26 N21 Cu1 110.98(17) . . ?
N21 C22 C23 123.0(3) . . ?
C24 C23 C22 119.2(3) . . ?
C23 C24 C25 119.1(3) . . ?
C24 C25 C26 118.7(3) . . ?
N21 C26 C25 122.6(3) . . ?
N21 C26 C27 114.6(2) . . ?
C25 C26 C27 122.7(3) . . ?
N28 C27 C26 119.3(2) . . ?
C27 N28 C29 118.7(2) . . ?
C27 N28 Cu1 112.68(18) . . ?
C29 N28 Cu1 128.60(17) . . ?
C30 C29 C34 122.5(2) . . ?
C30 C29 N28 118.6(2) . . ?
C34 C29 N28 118.9(2) . . ?
C31 C30 C29 117.4(3) . . ?
C31 C30 C35 120.2(3) . . ?
C29 C30 C35 122.4(3) . . ?
C32 C31 C30 121.3(3) . . ?
C31 C32 C33 120.1(3) . . ?
C32 C33 C34 121.7(3) . . ?
C33 C34 C29 116.9(3) . . ?
C33 C34 C38 121.1(3) . . ?
C29 C34 C38 122.0(3) . . ?
C37 C35 C30 110.8(3) . . ?
C37 C35 C36 110.0(3) . . ?
C30 C35 C36 112.6(3) . . ?
C34 C38 C40 110.5(3) . . ?
C34 C38 C39 112.9(3) . . ?
C40 C38 C39 109.6(3) . . ?
O51 S50 O53 116.8(3) . . ?
O51 S50 O52 113.7(3) . . ?
O53 S50 O52 113.5(3) . . ?
O51 S50 C50 106.0(4) . . ?
O53 S50 C50 104.4(3) . . ?
O52 S50 C50 100.2(3) . . ?
F53 C50 F51 107.6(6) . . ?
F53 C50 F52 107.6(6) . . ?
F51 C50 F52 106.8(6) . . ?
F53 C50 S50 111.4(5) . . ?
F51 C50 S50 114.7(5) . . ?
F52 C50 S50 108.5(5) . . ?
O53' S50' O51' 128.5(10) . . ?
O53' S50' O52' 108.6(9) . . ?
O51' S50' O52' 108.6(9) . . ?
O53' S50' C50' 104.6(8) . . ?
O51' S50' C50' 107.4(8) . . ?
O52' S50' C50' 93.4(7) . . ?
F53' C50' F52' 110.2(11) . . ?
F53' C50' F51' 109.7(12) . . ?
F52' C50' F51' 110.9(11) . . ?
F53' C50' S50' 112.4(10) . . ?
F52' C50' S50' 106.1(9) . . ?
F51' C50' S50' 107.4(9) . . ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.053

