#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/73/7117390.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117390
loop_
_publ_author_name
'B. N. Sanchez-Eguia'
'M. Flores-Alamo'
'M. Orio'
'I. Castillo'
_publ_section_title
;
 Side-on cupric-superoxo triplet complexes as competent agents for
 H-abstraction relevant to the active site of PHM
;
_journal_name_full               Chem.Commun.
_journal_page_first              11134
_journal_paper_doi               10.1039/C5cc02332G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'C42 H50 Cu2 N10 S2, C F3 O3 S, 2(C4 H8 O), O3 S, C, 3(F)'
_chemical_formula_sum            'C52 H66 Cu2 F6 N10 O8 S4'
_chemical_formula_weight         1328.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2014-11-23T00:46:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-11-26 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 135.477(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.532(4)
_cell_length_b                   11.8821(5)
_cell_length_c                   29.711(2)
_cell_measurement_reflns_used    9515
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.063
_cell_measurement_theta_min      3.675
_cell_volume                     11766(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0204695
_diffrn_orient_matrix_UB_12      0.0160642
_diffrn_orient_matrix_UB_13      0.0216946
_diffrn_orient_matrix_UB_21      -0.0006224
_diffrn_orient_matrix_UB_22      -0.0087674
_diffrn_orient_matrix_UB_23      -0.0243092
_diffrn_orient_matrix_UB_31      -0.0058362
_diffrn_orient_matrix_UB_32      0.0572209
_diffrn_orient_matrix_UB_33      -0.0097041
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            24269
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.455
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   analytical
_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.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'pale grey'
_exptl_crystal_density_diffrn    1.5
_exptl_crystal_description       block
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.3339
_exptl_crystal_size_mid          0.2219
_exptl_crystal_size_min          0.2141
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10746
_refine_ls_number_restraints     389
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0718P)²+96.7727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1848
_reflns_number_gt                7565
_reflns_number_total             10746
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc02332g2.cif
_cod_data_source_block           n3scuote2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7117390
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.76864(17) 0.9662(6) 0.9665(2) 0.0497(16) Uani 1 d . .
C2 C 0.7622(2) 0.8958(7) 0.9954(3) 0.066(2) Uani 1 d . .
H2 H 0.7368 0.862 0.972 0.079 Uiso 1 calc . .
C3 C 0.7950(3) 0.8771(8) 1.0607(3) 0.083(3) Uani 1 d . .
H3 H 0.7918 0.829 1.0824 0.1 Uiso 1 calc . .
C4 C 0.8322(2) 0.9257(7) 1.0954(3) 0.077(2) Uani 1 d . .
H4 H 0.8536 0.9103 1.14 0.093 Uiso 1 calc . .
C5 C 0.8384(2) 0.9940(6) 1.0673(3) 0.066(2) Uani 1 d . .
H5 H 0.8639 1.0271 1.0912 0.079 Uiso 1 calc . .
C6 C 0.80617(17) 1.0149(5) 1.0017(2) 0.0492(15) Uani 1 d . .
C7 C 0.76372(15) 1.0684(5) 0.9012(2) 0.0401(13) Uani 1 d . .
C8 C 0.74753(15) 1.1237(5) 0.8411(2) 0.0420(13) Uani 1 d . .
H8A H 0.7561 1.2035 0.8497 0.05 Uiso 1 calc . .
H8B H 0.7578 1.0851 0.8256 0.05 Uiso 1 calc . .
C9 C 0.68486(16) 1.1107(5) 0.7266(2) 0.0418(13) Uani 1 d . .
H9A H 0.6935 1.1762 0.7183 0.05 Uiso 1 calc . .
H9B H 0.6553 1.1146 0.6963 0.05 Uiso 1 calc . .
C10 C 0.69579(14) 1.0048(5) 0.7151(2) 0.0350(12) Uani 1 d . .
H10A H 0.6948 0.9406 0.7352 0.042 Uiso 1 calc . .
H10B H 0.7235 1.0107 0.7348 0.042 Uiso 1 calc . .
C11 C 0.83392(18) 1.1444(6) 0.9732(3) 0.0646(19) Uani 1 d . .
H11A H 0.8324 1.2226 0.9818 0.097 Uiso 1 calc . .
H11B H 0.8303 1.142 0.9363 0.097 Uiso 1 calc . .
H11C H 0.8602 1.1131 1.011 0.097 Uiso 1 calc . .
C12 C 0.68674(18) 0.8664(7) 0.6304(3) 0.070(2) Uani 1 d . .
H12A H 0.7142 0.8895 0.6546 0.106 Uiso 1 calc . .
H12B H 0.6725 0.8474 0.5863 0.106 Uiso 1 calc . .
H12C H 0.6874 0.8004 0.651 0.106 Uiso 1 calc . .
C13 C 0.57837(14) 0.7667(5) 0.4714(2) 0.0377(13) Uani 1 d . .
C14 C 0.58380(14) 0.8414(6) 0.4426(2) 0.0444(14) Uani 1 d . .
H14 H 0.5929 0.9161 0.458 0.053 Uiso 1 calc . .
C15 C 0.57520(16) 0.8016(8) 0.3898(3) 0.063(2) Uani 1 d . .
H15 H 0.579 0.8498 0.3691 0.076 Uiso 1 calc . .
C16 C 0.56105(18) 0.6925(8) 0.3667(3) 0.071(2) Uani 1 d . .
H16 H 0.5551 0.6692 0.33 0.086 Uiso 1 calc . .
C17 C 0.55550(17) 0.6183(7) 0.3945(3) 0.062(2) Uani 1 d . .
H17 H 0.5461 0.5439 0.3788 0.074 Uiso 1 calc . .
C18 C 0.56447(14) 0.6584(5) 0.4475(2) 0.0446(14) Uani 1 d . .
C19 C 0.57429(13) 0.6833(4) 0.5311(2) 0.0328(11) Uani 1 d . .
C20 C 0.57799(15) 0.6594(5) 0.5844(2) 0.0382(12) Uani 1 d . .
H20A H 0.5543 0.6163 0.5678 0.046 Uiso 1 calc . .
H20B H 0.6023 0.6135 0.6177 0.046 Uiso 1 calc . .
C21 C 0.60628(14) 0.7604(5) 0.6812(2) 0.0381(12) Uani 1 d . .
H21A H 0.5975 0.698 0.6909 0.046 Uiso 1 calc . .
H21B H 0.6036 0.8316 0.6953 0.046 Uiso 1 calc . .
C22 C 0.64982(14) 0.7430(5) 0.7178(2) 0.0382(12) Uani 1 d . .
H22A H 0.6565 0.792 0.6997 0.046 Uiso 1 calc . .
H22B H 0.654 0.6638 0.7133 0.046 Uiso 1 calc . .
C23 C 0.54978(19) 0.4899(5) 0.4811(3) 0.0616(19) Uani 1 d . .
H23A H 0.5356 0.4603 0.4386 0.092 Uiso 1 calc . .
H23B H 0.532 0.4877 0.4871 0.092 Uiso 1 calc . .
H23C H 0.5736 0.4439 0.5142 0.092 Uiso 1 calc . .
C24 C 0.72922(17) 0.7280(6) 0.8318(3) 0.0626(19) Uani 1 d . .
H24A H 0.7286 0.646 0.8276 0.094 Uiso 1 calc . .
H24B H 0.7512 0.749 0.8771 0.094 Uiso 1 calc . .
H24C H 0.7334 0.7632 0.8071 0.094 Uiso 1 calc . .
C25 C 0.55888(13) 1.1031(4) 0.5865(2) 0.0309(11) Uani 1 d . .
C26 C 0.57668(15) 1.2012(5) 0.5913(2) 0.0425(13) Uani 1 d . .
H26 H 0.5958 1.1994 0.5893 0.051 Uiso 1 calc . .
C27 C 0.56584(17) 1.3012(5) 0.5989(3) 0.0533(16) Uani 1 d . .
H27 H 0.5779 1.3694 0.603 0.064 Uiso 1 calc . .
C28 C 0.53723(18) 1.3036(6) 0.6008(3) 0.0594(18) Uani 1 d . .
H28 H 0.5302 1.3738 0.6059 0.071 Uiso 1 calc . .
C29 C 0.51917(15) 1.2080(5) 0.5954(2) 0.0481(15) Uani 1 d . .
H29 H 0.4996 1.2105 0.5964 0.058 Uiso 1 calc . .
C30 C 0.53043(13) 1.1070(5) 0.5885(2) 0.0350(12) Uani 1 d . .
C31 C 0.54149(13) 0.9318(4) 0.5812(2) 0.0283(11) Uani 1 d . .
C32 C 0.54041(14) 0.8065(5) 0.5777(2) 0.0345(11) Uani 1 d . .
H32A H 0.5319 0.7754 0.5974 0.041 Uiso 1 calc . .
H32B H 0.5209 0.782 0.5323 0.041 Uiso 1 calc . .
C33 C 0.48873(15) 0.9600(6) 0.5807(2) 0.0472(15) Uani 1 d . .
H33A H 0.489 1.0091 0.6075 0.071 Uiso 1 calc . .
H33B H 0.4942 0.8823 0.5962 0.071 Uiso 1 calc . .
H33C H 0.4624 0.9638 0.5361 0.071 Uiso 1 calc . .
C34 C 0.60822(18) 1.0692(9) 0.7700(3) 0.073(3) Uani 1 d . .
C35 C 0.5870(2) 0.9823(9) 0.7646(3) 0.084(3) Uani 1 d . .
H35 H 0.5956 0.9062 0.7723 0.1 Uiso 1 calc . .
C36 C 0.5517(2) 1.0133(12) 0.7472(3) 0.103(4) Uani 1 d . .
H36 H 0.5355 0.9566 0.7421 0.124 Uiso 1 calc . .
C37 C 0.5400(2) 1.1250(13) 0.7372(3) 0.106(4) Uani 1 d . .
H37 H 0.5162 1.1419 0.7264 0.128 Uiso 1 calc . .
C38 C 0.5608(2) 1.2119(11) 0.7422(3) 0.103(4) Uani 1 d . .
H38 H 0.5517 1.2874 0.7339 0.124 Uiso 1 calc . .
C39 C 0.5967(2) 1.1833(8) 0.7603(3) 0.076(3) Uani 1 d . .
C40 C 0.65177(19) 1.1754(7) 0.7838(3) 0.065(2) Uani 1 d . .
C41 C 0.68750(17) 1.2108(6) 0.8001(3) 0.0608(19) Uani 1 d . .
H41A H 0.708 1.2382 0.8449 0.073 Uiso 1 calc . .
H41B H 0.6806 1.2733 0.7716 0.073 Uiso 1 calc . .
C42 C 0.6246(2) 1.3705(8) 0.7647(4) 0.105(4) Uani 1 d . .
H42A H 0.5993 1.4017 0.7471 0.157 Uiso 1 calc . .
H42B H 0.628 1.3912 0.737 0.157 Uiso 1 calc . .
H42C H 0.647 1.4006 0.8079 0.157 Uiso 1 calc . .
N1 N 0.74247(12) 1.0020(4) 0.90314(18) 0.0406(11) Uani 1 d . .
N2 N 0.80242(13) 1.0781(4) 0.9591(2) 0.0470(12) Uani 1 d . .
N3 N 0.70374(13) 1.1165(4) 0.79275(19) 0.0420(11) Uani 1 d . .
N4 N 0.64355(14) 1.0684(6) 0.7857(2) 0.0615(17) Uani 1 d . .
N5 N 0.62378(16) 1.2480(6) 0.7679(2) 0.078(2) Uani 1 d . .
N6 N 0.56533(11) 0.9920(4) 0.58192(17) 0.0297(9) Uani 1 d . .
N7 N 0.51965(11) 0.9969(4) 0.58422(17) 0.0332(10) Uani 1 d . .
N8 N 0.58072(11) 0.7646(4) 0.61228(18) 0.0316(9) Uani 1 d . .
N9 N 0.58389(11) 0.7805(4) 0.52398(17) 0.0307(9) Uani 1 d . .
N10 N 0.56198(12) 0.6061(4) 0.4864(2) 0.0437(12) Uani 1 d . .
Cu1 Cu 0.60257(2) 0.91005(5) 0.58373(3) 0.02876(17) Uani 1 d . .
Cu2 Cu 0.68617(2) 0.95610(7) 0.81985(3) 0.0429(2) Uani 1 d . .
S1 S 0.66100(4) 0.98046(13) 0.62921(6) 0.0391(3) Uani 1 d . .
S2 S 0.68224(4) 0.77561(14) 0.80149(6) 0.0451(4) Uani 1 d . .
C51 C 0.6713(2) 1.4034(7) 0.6271(4) 0.077(2) Uani 1 d . .
O1 O 0.65229(16) 1.4648(4) 0.6839(3) 0.0858(17) Uani 1 d . .
O2 O 0.71781(15) 1.3896(5) 0.7469(3) 0.096(2) Uani 1 d . .
O3 O 0.70281(19) 1.5728(4) 0.7019(4) 0.099(2) Uani 1 d . .
S3 S 0.68714(5) 1.46645(14) 0.69591(11) 0.0697(6) Uani 1 d . .
F1 F 0.65631(15) 1.3025(4) 0.6157(2) 0.1032(18) Uani 1 d . .
F2 F 0.64282(15) 1.4676(6) 0.5764(3) 0.141(3) Uani 1 d . .
F3 F 0.70034(14) 1.3978(4) 0.6293(2) 0.0901(14) Uani 1 d . .
O1A O 0.5850(3) 1.1083(8) 0.4368(4) 0.1070(13) Uani 0.681(6) d A 1
C1A C 0.6062(5) 1.1942(11) 0.4814(6) 0.1070(13) Uani 0.681(6) d A 1
H1AA H 0.6279 1.1635 0.5254 0.128 Uiso 0.681(6) calc A 1
H1AB H 0.5883 1.2409 0.4798 0.128 Uiso 0.681(6) calc A 1
C2A C 0.6251(5) 1.2692(12) 0.4608(7) 0.1070(13) Uani 0.681(6) d A 1
H2AA H 0.6114 1.3428 0.4425 0.128 Uiso 0.681(6) calc A 1
H2AB H 0.6542 1.2821 0.4982 0.128 Uiso 0.681(6) calc A 1
C3A C 0.6175(4) 1.1991(14) 0.4122(7) 0.1070(13) Uani 0.681(6) d A 1
H3AA H 0.6388 1.1423 0.4317 0.128 Uiso 0.681(6) calc A 1
H3AB H 0.614 1.2447 0.3806 0.128 Uiso 0.681(6) calc A 1
C4A C 0.5742(5) 1.1410(13) 0.3804(6) 0.1070(13) Uani 0.681(6) d A 1
H4AA H 0.552 1.1963 0.3552 0.128 Uiso 0.681(6) calc A 1
H4AB H 0.5666 1.0754 0.353 0.128 Uiso 0.681(6) calc A 1
O1B O 0.6211(7) 1.0928(15) 0.4639(9) 0.1070(13) Uani 0.319(6) d A 2
C1B C 0.6440(7) 1.1853(19) 0.5034(10) 0.1070(13) Uani 0.319(6) d A 2
H1BA H 0.6673 1.1967 0.5097 0.128 Uiso 0.319(6) calc A 2
H1BB H 0.6537 1.1766 0.5457 0.128 Uiso 0.319(6) calc A 2
C2B C 0.6106(10) 1.2927(19) 0.4610(11) 0.1070(13) Uani 0.319(6) d A 2
H2BA H 0.5917 1.2938 0.465 0.128 Uiso 0.319(6) calc A 2
H2BB H 0.6243 1.3665 0.4744 0.128 Uiso 0.319(6) calc A 2
C3B C 0.5907(10) 1.2630(19) 0.3963(10) 0.1070(13) Uani 0.319(6) d A 2
H3BA H 0.6021 1.3056 0.3836 0.128 Uiso 0.319(6) calc A 2
H3BB H 0.5615 1.2781 0.3648 0.128 Uiso 0.319(6) calc A 2
C4B C 0.5998(11) 1.1220(19) 0.4011(11) 0.1070(13) Uani 0.319(6) d A 2
H4BA H 0.5744 1.0793 0.3702 0.128 Uiso 0.319(6) calc A 2
H4BB H 0.6159 1.1067 0.392 0.128 Uiso 0.319(6) calc A 2
O2A O 0.7412(5) 1.2040(15) 1.0287(8) 0.1070(13) Uani 0.352(8) d B 1
C5A C 0.7113(8) 1.204(2) 0.9593(10) 0.1070(13) Uani 0.352(8) d B 1
H5AA H 0.701 1.2811 0.9424 0.128 Uiso 0.352(8) calc B 1
H5AB H 0.7228 1.1752 0.9439 0.128 Uiso 0.352(8) calc B 1
C6A C 0.6799(7) 1.131(3) 0.9394(10) 0.1070(13) Uani 0.352(8) d B 1
H6AA H 0.6744 1.0711 0.9109 0.128 Uiso 0.352(8) calc B 1
H6AB H 0.6549 1.1745 0.916 0.128 Uiso 0.352(8) calc B 1
C7A C 0.6957(9) 1.080(2) 1.0030(12) 0.1070(13) Uani 0.352(8) d B 1
H7AA H 0.6737 1.073 1.0003 0.128 Uiso 0.352(8) calc B 1
H7AB H 0.7077 1.0043 1.0117 0.128 Uiso 0.352(8) calc B 1
C8A C 0.7253(11) 1.158(3) 1.0514(13) 0.1070(13) Uani 0.352(8) d B 1
H8A1 H 0.7314 1.2183 1.0562 0.128 Uiso 0.352(8) d B 1
H8A2 H 0.7465 1.1203 1.0932 0.128 Uiso 0.352(8) d B 1
O2B O 0.7299(4) 1.1779(11) 1.0491(6) 0.1070(13) Uani 0.648(8) d B 2
C5B C 0.7077(5) 1.1621(13) 0.9835(7) 0.1070(13) Uani 0.648(8) d B 2
H5BA H 0.7261 1.1495 0.9789 0.128 Uiso 0.648(8) calc B 2
H5BB H 0.6913 1.2297 0.9583 0.128 Uiso 0.648(8) calc B 2
C6B C 0.6819(5) 1.0646(14) 0.9605(7) 0.1070(13) Uani 0.648(8) d B 2
H6BA H 0.681 1.017 0.9321 0.128 Uiso 0.648(8) calc B 2
H6BB H 0.6543 1.087 0.9374 0.128 Uiso 0.648(8) calc B 2
C7B C 0.7039(5) 1.0030(13) 1.0256(7) 0.1070(13) Uani 0.648(8) d B 2
H7BA H 0.6869 1.0019 1.0334 0.128 Uiso 0.648(8) calc B 2
H7BB H 0.7108 0.9246 1.0251 0.128 Uiso 0.648(8) calc B 2
C8B C 0.7401(5) 1.0692(12) 1.0744(6) 0.1070(13) Uani 0.648(8) d B 2
H8BA H 0.7478 1.0681 1.1153 0.128 Uiso 0.648(8) calc B 2
H8BB H 0.7627 1.0398 1.082 0.128 Uiso 0.648(8) calc B 2
O1C O 0.5842(3) 0.6644(11) 0.7553(6) 0.0830(14) Uani 0.515(4) d C 1
O2C O 0.5349(3) 0.5013(12) 0.6741(6) 0.0830(14) Uani 0.515(4) d C 1
O3C O 0.5155(3) 0.6926(10) 0.6577(6) 0.0830(14) Uani 0.515(4) d C 1
S2C S 0.54302(18) 0.6147(5) 0.7058(3) 0.0512(13) Uani 0.515(4) d C 1
F4C F 0.5606(4) 0.5152(12) 0.7956(6) 0.1254(18) Uani 0.515(4) d C 1
F5C F 0.5443(4) 0.6838(13) 0.7847(6) 0.1254(18) Uani 0.515(4) d C 1
F6C F 0.4999(3) 0.5556(12) 0.7227(5) 0.1254(18) Uani 0.515(4) d C 1
C2C C 0.5511(10) 0.525(3) 0.7559(13) 0.068(4) Uani 0.25 d C 1
O1D O 0.5885(3) 0.5988(12) 0.7508(6) 0.0830(14) Uani 0.485(4) d C 2
O2D O 0.5305(3) 0.4788(11) 0.6991(6) 0.0830(14) Uani 0.485(4) d C 2
O3D O 0.5392(3) 0.5813(10) 0.6462(6) 0.0830(14) Uani 0.485(4) d C 2
S2D S 0.54777(16) 0.5737(5) 0.6992(3) 0.0589(17) Uani 0.485(4) d C 2
F4D F 0.5261(4) 0.7178(14) 0.7438(6) 0.1254(18) Uani 0.485(4) d C 2
F5D F 0.5359(4) 0.7840(13) 0.6894(5) 0.1254(18) Uani 0.485(4) d C 2
F6D F 0.4849(4) 0.6769(13) 0.6470(6) 0.1254(18) Uani 0.485(4) d C 2
C2D C 0.5187(5) 0.6910(13) 0.6922(6) 0.068(4) Uani 0.5 d C 2
C2E C 0.5352(10) 0.597(3) 0.7527(13) 0.068(4) Uani 0.25 d . .
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 0 '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 0.006 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-46 0 42 0.1071
46 0 -42 0.1071
-15 16 2 0.1442
15 -16 -2 0.1442
-47 1 0 0.1109
47 -1 0 0.1109
23 16 -6 0.1601
-23 -16 6 0.1601
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
C2 C1 N1 130.2(6) . .
C2 C1 C6 121.1(5) . .
N1 C1 C6 108.6(6) . .
C1 C2 C3 116.0(7) . .
C1 C2 H2 122 . .
C3 C2 H2 122 . .
C4 C3 C2 122.6(8) . .
C4 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
C5 C4 C3 121.3(6) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C4 C5 C6 117.9(7) . .
C4 C5 H5 121.1 . .
C6 C5 H5 121.1 . .
N2 C6 C5 132.7(7) . .
N2 C6 C1 106.2(5) . .
C5 C6 C1 121.1(7) . .
N1 C7 N2 112.7(5) . .
N1 C7 C8 123.8(5) . .
N2 C7 C8 123.4(5) . .
N3 C8 C7 107.8(5) . .
N3 C8 H8A 110.1 . .
C7 C8 H8A 110.1 . .
N3 C8 H8B 110.1 . .
C7 C8 H8B 110.1 . .
H8A C8 H8B 108.5 . .
N3 C9 C10 111.5(4) . .
N3 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
N3 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 108 . .
C9 C10 S1 109.8(3) . .
C9 C10 H10A 109.7 . .
S1 C10 H10A 109.7 . .
C9 C10 H10B 109.7 . .
S1 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
N2 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
S1 C12 H12A 109.5 . .
S1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
S1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 120.6(5) . .
C14 C13 N9 130.5(5) . .
C18 C13 N9 108.9(5) . .
C13 C14 C15 116.5(6) . .
C13 C14 H14 121.7 . .
C15 C14 H14 121.7 . .
C14 C15 C16 121.5(7) . .
C14 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C17 C16 C15 122.6(6) . .
C17 C16 H16 118.7 . .
C15 C16 H16 118.7 . .
C16 C17 C18 115.6(7) . .
C16 C17 H17 122.2 . .
C18 C17 H17 122.2 . .
C17 C18 C13 123.2(7) . .
C17 C18 N10 130.6(6) . .
C13 C18 N10 106.2(5) . .
N9 C19 N10 113.1(5) . .
N9 C19 C20 123.2(4) . .
N10 C19 C20 123.6(5) . .
N8 C20 C19 109.7(4) . .
N8 C20 H20A 109.7 . .
C19 C20 H20A 109.7 . .
N8 C20 H20B 109.7 . .
C19 C20 H20B 109.7 . .
H20A C20 H20B 108.2 . .
N8 C21 C22 110.9(4) . .
N8 C21 H21A 109.5 . .
C22 C21 H21A 109.5 . .
N8 C21 H21B 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 108 . .
C21 C22 S2 110.4(4) . .
C21 C22 H22A 109.6 . .
S2 C22 H22A 109.6 . .
C21 C22 H22B 109.6 . .
S2 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
N10 C23 H23A 109.5 . .
N10 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N10 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
S2 C24 H24A 109.5 . .
S2 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
S2 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N6 C25 C26 130.6(5) . .
N6 C25 C30 109.0(4) . .
C26 C25 C30 120.4(5) . .
C27 C26 C25 118.0(6) . .
C27 C26 H26 121 . .
C25 C26 H26 121 . .
C26 C27 C28 120.8(6) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C29 C28 C27 121.9(6) . .
C29 C28 H28 119.1 . .
C27 C28 H28 119.1 . .
C28 C29 C30 117.4(6) . .
C28 C29 H29 121.3 . .
C30 C29 H29 121.3 . .
N7 C30 C29 132.6(5) . .
N7 C30 C25 105.8(4) . .
C29 C30 C25 121.6(5) . .
N6 C31 N7 112.2(5) . .
N6 C31 C32 121.8(4) . .
N7 C31 C32 126.0(4) . .
N8 C32 C31 109.0(4) . .
N8 C32 H32A 109.9 . .
C31 C32 H32A 109.9 . .
N8 C32 H32B 109.9 . .
C31 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
N7 C33 H33A 109.5 . .
N7 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N7 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 N4 130.4(8) . .
C35 C34 C39 123.4(7) . .
N4 C34 C39 106.1(8) . .
C34 C35 C36 115.6(10) . .
C34 C35 H35 122.2 . .
C36 C35 H35 122.2 . .
C37 C36 C35 121.3(10) . .
C37 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C38 C37 C36 123.6(8) . .
C38 C37 H37 118.2 . .
C36 C37 H37 118.2 . .
C37 C38 C39 116.3(10) . .
C37 C38 H38 121.8 . .
C39 C38 H38 121.8 . .
N5 C39 C34 108.6(6) . .
N5 C39 C38 131.5(10) . .
C34 C39 C38 119.7(10) . .
N4 C40 N5 112.0(8) . .
N4 C40 C41 124.3(6) . .
N5 C40 C41 123.7(8) . .
C40 C41 N3 110.1(6) . .
C40 C41 H41A 109.6 . .
N3 C41 H41A 109.6 . .
C40 C41 H41B 109.6 . .
N3 C41 H41B 109.6 . .
H41A C41 H41B 108.1 . .
N5 C42 H42A 109.5 . .
N5 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N5 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C7 N1 C1 105.6(5) . .
C7 N1 Cu2 119.6(3) . .
C1 N1 Cu2 134.1(4) . .
C7 N2 C6 106.8(5) . .
C7 N2 C11 126.5(5) . .
C6 N2 C11 126.7(5) . .
C41 N3 C8 110.0(4) . .
C41 N3 C9 110.6(4) . .
C8 N3 C9 113.6(4) . .
C41 N3 Cu2 102.0(4) . .
C8 N3 Cu2 107.7(3) . .
C9 N3 Cu2 112.3(3) . .
C40 N4 C34 107.3(7) . .
C40 N4 Cu2 115.8(4) . .
C34 N4 Cu2 136.3(6) . .
C40 N5 C39 105.9(8) . .
C40 N5 C42 126.2(8) . .
C39 N5 C42 127.7(6) . .
C31 N6 C25 105.6(4) . .
C31 N6 Cu1 118.0(3) . .
C25 N6 Cu1 136.1(3) . .
C31 N7 C30 107.3(4) . .
C31 N7 C33 127.2(5) . .
C30 N7 C33 125.5(4) . .
C20 N8 C21 114.7(4) . .
C20 N8 C32 110.5(4) . .
C21 N8 C32 111.0(4) . .
C20 N8 Cu1 107.2(3) . .
C21 N8 Cu1 112.0(3) . .
C32 N8 Cu1 100.5(3) . .
C19 N9 C13 105.6(4) . .
C19 N9 Cu1 121.0(3) . .
C13 N9 Cu1 133.5(4) . .
C19 N10 C18 106.3(5) . .
C19 N10 C23 127.1(5) . .
C18 N10 C23 126.6(5) . .
N6 Cu1 N9 121.73(16) . .
N6 Cu1 S1 122.53(13) . .
N9 Cu1 S1 113.58(12) . .
N6 Cu1 N8 76.49(15) . .
N9 Cu1 N8 74.79(15) . .
S1 Cu1 N8 135.31(10) . .
N4 Cu2 N1 114.7(2) . .
N4 Cu2 S2 130.8(2) . .
N1 Cu2 S2 111.75(14) . .
N4 Cu2 N3 76.8(2) . .
N1 Cu2 N3 74.26(17) . .
S2 Cu2 N3 132.28(11) . .
C12 S1 C10 99.5(3) . .
C12 S1 Cu1 105.4(2) . .
C10 S1 Cu1 114.03(17) . .
C22 S2 C24 99.1(3) . .
C22 S2 Cu2 113.10(19) . .
C24 S2 Cu2 109.1(2) . .
F1 C51 F2 107.7(6) . .
F1 C51 F3 108.7(7) . .
F2 C51 F3 105.4(7) . .
F1 C51 S3 113.1(6) . .
F2 C51 S3 108.5(7) . .
F3 C51 S3 113.1(5) . .
O3 S3 O1 117.3(3) . .
O3 S3 O2 112.6(4) . .
O1 S3 O2 112.1(4) . .
O3 S3 C51 106.1(4) . .
O1 S3 C51 104.1(4) . .
O2 S3 C51 102.9(4) . .
C1A O1A C4A 109.6(11) . .
O1A C1A C2A 104.9(9) . .
O1A C1A H1AA 110.8 . .
C2A C1A H1AA 110.8 . .
O1A C1A H1AB 110.8 . .
C2A C1A H1AB 110.8 . .
H1AA C1A H1AB 108.8 . .
C3A C2A C1A 103.9(9) . .
C3A C2A H2AA 111 . .
C1A C2A H2AA 111 . .
C3A C2A H2AB 111 . .
C1A C2A H2AB 111 . .
H2AA C2A H2AB 109 . .
C2A C3A C4A 97.4(9) . .
C2A C3A H3AA 112.3 . .
C4A C3A H3AA 112.3 . .
C2A C3A H3AB 112.3 . .
C4A C3A H3AB 112.3 . .
H3AA C3A H3AB 109.9 . .
O1A C4A C3A 100.5(10) . .
O1A C4A H4AA 111.7 . .
C3A C4A H4AA 111.7 . .
O1A C4A H4AB 111.7 . .
C3A C4A H4AB 111.7 . .
H4AA C4A H4AB 109.4 . .
C4B O1B C1B 108.5(19) . .
O1B C1B C2B 102.2(15) . .
O1B C1B H1BA 111.3 . .
C2B C1B H1BA 111.3 . .
O1B C1B H1BB 111.3 . .
C2B C1B H1BB 111.3 . .
H1BA C1B H1BB 109.2 . .
C3B C2B C1B 100.5(13) . .
C3B C2B H2BA 111.7 . .
C1B C2B H2BA 111.7 . .
C3B C2B H2BB 111.7 . .
C1B C2B H2BB 111.7 . .
H2BA C2B H2BB 109.4 . .
C2B C3B C4B 103.8(12) . .
C2B C3B H3BA 111 . .
C4B C3B H3BA 111 . .
C2B C3B H3BB 111 . .
C4B C3B H3BB 111 . .
H3BA C3B H3BB 109 . .
O1B C4B C3B 104.8(13) . .
O1B C4B H4BA 110.8 . .
C3B C4B H4BA 110.8 . .
O1B C4B H4BB 110.8 . .
C3B C4B H4BB 110.8 . .
H4BA C4B H4BB 108.9 . .
C8A O2A C5A 111.0(19) . .
C8A O2A H8A1 31.2 . .
C5A O2A H8A1 120.2 . .
C6A C5A O2A 105.3(16) . .
C6A C5A H5AA 110.7 . .
O2A C5A H5AA 110.7 . .
C6A C5A H5AB 110.7 . .
O2A C5A H5AB 110.7 . .
H5AA C5A H5AB 108.8 . .
C5A C6A C7A 105.9(13) . .
C5A C6A H6AA 110.6 . .
C7A C6A H6AA 110.6 . .
C5A C6A H6AB 110.6 . .
C7A C6A H6AB 110.6 . .
H6AA C6A H6AB 108.7 . .
C8A C7A C6A 103.6(16) . .
C8A C7A H7AA 111 . .
C6A C7A H7AA 111 . .
C8A C7A H7AB 111 . .
C6A C7A H7AB 111 . .
H7AA C7A H7AB 109 . .
C7A C8A O2A 104.3(18) . .
C7A C8A H8A1 142.4 . .
O2A C8A H8A1 57.4 . .
C7A C8A H8A2 110.7 . .
O2A C8A H8A2 111 . .
H8A1 C8A H8A2 106.8 . .
C8B O2B C5B 104.4(13) . .
O2B C5B C6B 107.7(13) . .
O2B C5B H5BA 110.2 . .
C6B C5B H5BA 110.2 . .
O2B C5B H5BB 110.2 . .
C6B C5B H5BB 110.2 . .
H5BA C5B H5BB 108.5 . .
C5B C6B C7B 101.2(10) . .
C5B C6B H6BA 111.5 . .
C7B C6B H6BA 111.5 . .
C5B C6B H6BB 111.5 . .
C7B C6B H6BB 111.5 . .
H6BA C6B H6BB 109.4 . .
C8B C7B C6B 104.4(11) . .
C8B C7B H7BA 110.9 . .
C6B C7B H7BA 110.9 . .
C8B C7B H7BB 110.9 . .
C6B C7B H7BB 110.9 . .
H7BA C7B H7BB 108.9 . .
O2B C8B C7B 104.7(13) . .
O2B C8B H8BA 110.8 . .
C7B C8B H8BA 110.8 . .
O2B C8B H8BB 110.8 . .
C7B C8B H8BB 110.8 . .
H8BA C8B H8BB 108.9 . .
O3C S2C O1C 111.0(8) . .
O3C S2C O2C 108.2(8) . .
O1C S2C O2C 122.2(7) . .
O3C S2C C2C 143.7(15) . .
O1C S2C C2C 93.9(12) . .
O2C S2C C2C 77.1(12) . .
O3C S2C C2E 109.5(15) . .
O1C S2C C2E 98.2(11) . .
O2C S2C C2E 106.8(12) . .
C2C S2C C2E 38.5(15) . .
C2C F4C C2E 54(2) . .
C2E F6C F6C 103.3(15) . 2_656
C2E F6C C2C 34.2(16) . .
F6C F6C C2C 113.0(12) 2_656 .
F4C C2C C2E 83(3) . .
F4C C2C S2C 146(3) . .
C2E C2C S2C 73(2) . .
F4C C2C F6C 88(3) . .
C2E C2C F6C 42(2) . .
S2C C2C F6C 91.1(18) . .
O3D S2D O2D 111.9(9) . .
O3D S2D O1D 107.6(8) . .
O2D S2D O1D 121.9(8) . .
O3D S2D C2D 103.9(8) . .
O2D S2D C2D 102.4(8) . .
O1D S2D C2D 107.4(8) . .
O3D S2D C2E 153.1(12) . .
O2D S2D C2E 67.5(10) . .
O1D S2D C2E 93.6(11) . .
C2D S2D C2E 52.7(11) . .
C2D F4D C2E 77.2(14) . .
F6D C2D F4D 112.0(17) . .
F6D C2D F5D 115.4(15) . .
F4D C2D F5D 100.9(12) . .
F6D C2D C2E 109.4(15) . .
F4D C2D C2E 54.6(13) . .
F5D C2D C2E 134.8(15) . .
F6D C2D S2D 109.1(12) . .
F4D C2D S2D 118.6(13) . .
F5D C2D S2D 100.3(12) . .
C2E C2D S2D 69.8(14) . .
C2C C2E F5C 137(4) . .
C2C C2E F6C 104(3) . .
F5C C2E F6C 114(3) . .
C2C C2E F4C 42.7(19) . .
F5C C2E F4C 106(2) . .
F6C C2E F4C 103(2) . .
C2C C2E S2C 68(2) . .
F5C C2E S2C 111.0(19) . .
F6C C2E S2C 114.6(17) . .
F4C C2E S2C 107(3) . .
F4D C2E C2D 48.2(12) . .
F4D C2E S2D 101.5(14) . .
C2D C2E S2D 57.5(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.381(9) .
C1 N1 1.391(6) .
C1 C6 1.396(9) .
C2 C3 1.390(9) .
C2 H2 0.95 .
C3 C4 1.385(12) .
C3 H3 0.95 .
C4 C5 1.342(11) .
C4 H4 0.95 .
C5 C6 1.396(8) .
C5 H5 0.95 .
C6 N2 1.371(8) .
C7 N1 1.314(7) .
C7 N2 1.357(6) .
C7 C8 1.503(8) .
C8 N3 1.463(7) .
C8 H8A 0.99 .
C8 H8B 0.99 .
C9 N3 1.470(6) .
C9 C10 1.491(8) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 S1 1.819(5) .
C10 H10A 0.99 .
C10 H10B 0.99 .
C11 N2 1.464(8) .
C11 H11A 0.98 .
C11 H11B 0.98 .
C11 H11C 0.98 .
C12 S1 1.810(7) .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C13 C14 1.379(8) .
C13 C18 1.389(8) .
C13 N9 1.396(6) .
C14 C15 1.392(8) .
C14 H14 0.95 .
C15 C16 1.394(11) .
C15 H15 0.95 .
C16 C17 1.355(11) .
C16 H16 0.95 .
C17 C18 1.389(8) .
C17 H17 0.95 .
C18 N10 1.390(8) .
C19 N9 1.313(7) .
C19 N10 1.358(7) .
C19 C20 1.489(7) .
C20 N8 1.453(7) .
C20 H20A 0.99 .
C20 H20B 0.99 .
C21 N8 1.458(6) .
C21 C22 1.516(7) .
C21 H21A 0.99 .
C21 H21B 0.99 .
C22 S2 1.800(5) .
C22 H22A 0.99 .
C22 H22B 0.99 .
C23 N10 1.462(8) .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C24 S2 1.802(6) .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C25 N6 1.384(6) .
C25 C26 1.387(8) .
C25 C30 1.396(7) .
C26 C27 1.378(8) .
C26 H26 0.95 .
C27 C28 1.400(10) .
C27 H27 0.95 .
C28 C29 1.362(9) .
C28 H28 0.95 .
C29 C30 1.389(8) .
C29 H29 0.95 .
C30 N7 1.378(7) .
C31 N6 1.328(6) .
C31 N7 1.348(6) .
C31 C32 1.491(7) .
C32 N8 1.472(6) .
C32 H32A 0.99 .
C32 H32B 0.99 .
C33 N7 1.465(6) .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C34 C35 1.372(12) .
C34 N4 1.386(8) .
C34 C39 1.414(12) .
C35 C36 1.408(10) .
C35 H35 0.95 .
C36 C37 1.386(16) .
C36 H36 0.95 .
C37 C38 1.361(16) .
C37 H37 0.95 .
C38 C39 1.416(10) .
C38 H38 0.95 .
C39 N5 1.374(11) .
C40 N4 1.343(10) .
C40 N5 1.357(8) .
C40 C41 1.458(11) .
C41 N3 1.462(7) .
C41 H41A 0.99 .
C41 H41B 0.99 .
C42 N5 1.461(12) .
C42 H42A 0.98 .
C42 H42B 0.98 .
C42 H42C 0.98 .
N1 Cu2 2.035(4) .
N3 Cu2 2.437(5) .
N4 Cu2 1.995(5) .
N6 Cu1 1.987(4) .
N8 Cu1 2.458(4) .
N9 Cu1 2.015(4) .
Cu1 S1 2.2107(14) .
Cu2 S2 2.1877(19) .
C51 F1 1.311(8) .
C51 F2 1.333(9) .
C51 F3 1.335(9) .
C51 S3 1.764(10) .
O1 S3 1.424(5) .
O2 S3 1.450(5) .
O3 S3 1.412(5) .
O1A C1A 1.382(11) .
O1A C4A 1.414(12) .
C1A C2A 1.663(15) .
C1A H1AA 0.99 .
C1A H1AB 0.99 .
C2A C3A 1.471(15) .
C2A H2AA 0.99 .
C2A H2AB 0.99 .
C3A C4A 1.684(15) .
C3A H3AA 0.99 .
C3A H3AB 0.99 .
C4A H4AA 0.99 .
C4A H4AB 0.99 .
O1B C4B 1.389(16) .
O1B C1B 1.396(13) .
C1B C2B 1.698(18) .
C1B H1BA 0.99 .
C1B H1BB 0.99 .
C2B C3B 1.456(15) .
C2B H2BA 0.99 .
C2B H2BB 0.99 .
C3B C4B 1.711(18) .
C3B H3BA 0.99 .
C3B H3BB 0.99 .
C4B H4BA 0.99 .
C4B H4BB 0.99 .
O2A C8A 1.432(18) .
O2A C5A 1.445(17) .
O2A H8A1 1.2072 .
C5A C6A 1.437(19) .
C5A H5AA 0.99 .
C5A H5AB 0.99 .
C6A C7A 1.58(2) .
C6A H6AA 0.99 .
C6A H6AB 0.99 .
C7A C8A 1.43(2) .
C7A H7AA 0.99 .
C7A H7AB 0.99 .
C8A H8A1 0.7426 .
C8A H8A2 0.99 .
O2B C8B 1.396(16) .
O2B C5B 1.420(13) .
C5B C6B 1.454(16) .
C5B H5BA 0.99 .
C5B H5BB 0.99 .
C6B C7B 1.58(2) .
C6B H6BA 0.99 .
C6B H6BB 0.99 .
C7B C8B 1.457(16) .
C7B H7BA 0.99 .
C7B H7BB 0.99 .
C8B H8BA 0.99 .
C8B H8BB 0.99 .
O1C S2C 1.495(12) .
O2C S2C 1.528(13) .
O3C S2C 1.395(12) .
S2C C2C 1.64(3) .
S2C C2E 1.69(3) .
F4C C2C 0.92(2) .
F4C C2E 1.35(4) .
F5C C2E 1.26(3) .
F6C C2E 1.31(3) .
F6C F6C 1.61(2) 2_656
F6C C2C 1.90(4) .
C2C C2E 1.10(4) .
O1D S2D 1.399(12) .
O2D S2D 1.394(13) .
O3D S2D 1.319(13) .
S2D C2D 1.87(2) .
S2D C2E 2.08(3) .
F4D C2D 1.345(18) .
F4D C2E 1.47(4) .
F5D C2D 1.411(18) .
F6D C2D 1.156(18) .
C2D C2E 1.76(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8B O3 0.99 2.53 3.444(8) 154.4 4_646
C8 H8B F3 0.99 2.63 3.319(7) 127 4_646
C10 H10B O3 0.99 2.64 3.607(7) 166.2 4_646
C11 H11B F2 0.98 2.6 3.183(9) 118.2 4_646
C12 H12A O2 0.98 2.35 3.220(8) 147.5 4_646
C14 H14 O1A 0.95 2.33 3.179(12) 148.9 .
C14 H14 O1B 0.95 2.43 3.30(2) 151.9 .
C17 H17 F6C 0.95 2.42 3.203(12) 139.2 5_666
C17 H17 O2D 0.95 2.58 3.092(13) 114 5_666
C20 H20B O1 0.99 2.44 3.417(7) 167 1_545
C21 H21A O1C 0.99 2.44 3.248(13) 138.7 .
C21 H21A O1D 0.99 2.41 3.341(14) 156.1 .
C21 H21A O3D 0.99 2.47 3.324(12) 143.9 .
C21 H21A S2D 0.99 2.94 3.881(8) 158.8 .
C22 H22B O1 0.99 2.5 3.483(8) 170.3 1_545
C23 H23A O2C 0.98 2.58 3.319(13) 132.4 5_666
C23 H23A O3D 0.98 2.54 3.177(13) 122.7 5_666
C23 H23A F6D 0.98 2.56 3.491(13) 159.2 5_666
C23 H23C F2 0.98 2.38 3.129(8) 133.1 1_545
C32 H32A O3C 0.99 2.6 3.587(13) 175.3 .
C32 H32A O3D 0.99 2.61 3.386(13) 135.1 .
C32 H32A F5D 0.99 2.6 3.484(12) 148.3 .
C33 H33B O3C 0.98 2.61 3.576(14) 169.5 .
C33 H33B F5D 0.98 2.27 3.082(16) 140.1 .
C38 H38 O2D 0.95 2.4 3.339(18) 168.6 1_565
C41 H41A O2B 0.99 2.52 3.487(14) 164.3 7_677
C42 H42A O2C 0.98 2.45 3.387(13) 159.7 1_565
C42 H42A O1D 0.98 2.42 3.077(16) 124.2 1_565
C42 H42A O2D 0.98 2.63 3.611(14) 178.1 1_565
C42 H42A S2D 0.98 2.69 3.580(9) 151.5 1_565
C1A H1AA F1 0.99 2.57 3.114(12) 114.7 .
C3A H3AB F5C 0.99 2.52 3.098(19) 117 6_575
C4A H4AA F5C 0.99 2.34 2.946(19) 119 6_575
C1B H1BB F1 0.99 2.49 3.26(3) 134.4 .
C8 H8B O3 0.99 2.53 3.444(8) 154.4 4_646
C8 H8B F3 0.99 2.63 3.319(7) 127 4_646
C10 H10B O3 0.99 2.64 3.607(7) 166.2 4_646
C11 H11B F2 0.98 2.6 3.183(9) 118.2 4_646
C12 H12A O2 0.98 2.35 3.220(8) 147.5 4_646
C14 H14 O1A 0.95 2.33 3.179(12) 148.9 .
C14 H14 O1B 0.95 2.43 3.30(2) 151.9 .
C17 H17 F6C 0.95 2.42 3.203(12) 139.2 5_666
C17 H17 O2D 0.95 2.58 3.092(13) 114 5_666
C20 H20B O1 0.99 2.44 3.417(7) 167 1_545
C21 H21A O1C 0.99 2.44 3.248(13) 138.7 .
C21 H21A O1D 0.99 2.41 3.341(14) 156.1 .
C21 H21A O3D 0.99 2.47 3.324(12) 143.9 .
C21 H21A S2D 0.99 2.94 3.881(8) 158.8 .
C22 H22B O1 0.99 2.5 3.483(8) 170.3 1_545
C23 H23A O2C 0.98 2.58 3.319(13) 132.4 5_666
C23 H23A O3D 0.98 2.54 3.177(13) 122.7 5_666
C23 H23A F6D 0.98 2.56 3.491(13) 159.2 5_666
C23 H23C F2 0.98 2.38 3.129(8) 133.1 1_545
C32 H32A O3C 0.99 2.6 3.587(13) 175.3 .
C32 H32A O3D 0.99 2.61 3.386(13) 135.1 .
C32 H32A F5D 0.99 2.6 3.484(12) 148.3 .
C33 H33B O3C 0.98 2.61 3.576(14) 169.5 .
C33 H33B F5D 0.98 2.27 3.082(16) 140.1 .
C38 H38 O2D 0.95 2.4 3.339(18) 168.6 1_565
C41 H41A O2B 0.99 2.52 3.487(14) 164.3 7_677
C42 H42A O2C 0.98 2.45 3.387(13) 159.7 1_565
C42 H42A O1D 0.98 2.42 3.077(16) 124.2 1_565
C42 H42A O2D 0.98 2.63 3.611(14) 178.1 1_565
C42 H42A S2D 0.98 2.69 3.580(9) 151.5 1_565
C1A H1AA F1 0.99 2.57 3.114(12) 114.7 .
C3A H3AB F5C 0.99 2.52 3.098(19) 117 6_575
C4A H4AA F5C 0.99 2.34 2.946(19) 119 6_575
C1B H1BB F1 0.99 2.49 3.26(3) 134.4 .
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
N1 C1 C2 C3 -179.6(6) . . . .
C6 C1 C2 C3 0.1(10) . . . .
C1 C2 C3 C4 0.0(12) . . . .
C2 C3 C4 C5 -0.1(13) . . . .
C3 C4 C5 C6 0.1(11) . . . .
C4 C5 C6 N2 -179.3(7) . . . .
C4 C5 C6 C1 0.0(9) . . . .
C2 C1 C6 N2 179.4(6) . . . .
N1 C1 C6 N2 -0.9(6) . . . .
C2 C1 C6 C5 -0.1(9) . . . .
N1 C1 C6 C5 179.6(5) . . . .
N1 C7 C8 N3 15.5(7) . . . .
N2 C7 C8 N3 -167.2(5) . . . .
N3 C9 C10 S1 162.9(4) . . . .
C18 C13 C14 C15 -0.9(7) . . . .
N9 C13 C14 C15 -179.4(5) . . . .
C13 C14 C15 C16 1.3(8) . . . .
C14 C15 C16 C17 -1.2(9) . . . .
C15 C16 C17 C18 0.6(9) . . . .
C16 C17 C18 C13 -0.2(8) . . . .
C16 C17 C18 N10 179.5(5) . . . .
C14 C13 C18 C17 0.4(8) . . . .
N9 C13 C18 C17 179.2(5) . . . .
C14 C13 C18 N10 -179.4(4) . . . .
N9 C13 C18 N10 -0.6(5) . . . .
N9 C19 C20 N8 18.2(6) . . . .
N10 C19 C20 N8 -164.1(4) . . . .
N8 C21 C22 S2 164.4(4) . . . .
N6 C25 C26 C27 -176.3(5) . . . .
C30 C25 C26 C27 1.0(7) . . . .
C25 C26 C27 C28 -1.0(8) . . . .
C26 C27 C28 C29 0.3(9) . . . .
C27 C28 C29 C30 0.5(8) . . . .
C28 C29 C30 N7 177.3(5) . . . .
C28 C29 C30 C25 -0.5(7) . . . .
N6 C25 C30 N7 -0.7(5) . . . .
C26 C25 C30 N7 -178.5(4) . . . .
N6 C25 C30 C29 177.6(4) . . . .
C26 C25 C30 C29 -0.2(7) . . . .
N6 C31 C32 N8 33.3(6) . . . .
N7 C31 C32 N8 -146.5(4) . . . .
N4 C34 C35 C36 -179.6(6) . . . .
C39 C34 C35 C36 1.5(9) . . . .
C34 C35 C36 C37 -1.0(9) . . . .
C35 C36 C37 C38 1.3(11) . . . .
C36 C37 C38 C39 -1.8(11) . . . .
C35 C34 C39 N5 -178.8(5) . . . .
N4 C34 C39 N5 2.1(6) . . . .
C35 C34 C39 C38 -2.1(9) . . . .
N4 C34 C39 C38 178.8(5) . . . .
C37 C38 C39 N5 177.9(7) . . . .
C37 C38 C39 C34 2.1(10) . . . .
N4 C40 C41 N3 23.1(8) . . . .
N5 C40 C41 N3 -160.2(5) . . . .
N2 C7 N1 C1 0.6(6) . . . .
C8 C7 N1 C1 178.2(5) . . . .
N2 C7 N1 Cu2 -170.8(3) . . . .
C8 C7 N1 Cu2 6.7(7) . . . .
C2 C1 N1 C7 179.9(7) . . . .
C6 C1 N1 C7 0.2(6) . . . .
C2 C1 N1 Cu2 -10.5(10) . . . .
C6 C1 N1 Cu2 169.8(4) . . . .
N1 C7 N2 C6 -1.2(6) . . . .
C8 C7 N2 C6 -178.8(5) . . . .
N1 C7 N2 C11 179.4(5) . . . .
C8 C7 N2 C11 1.9(9) . . . .
C5 C6 N2 C7 -179.4(6) . . . .
C1 C6 N2 C7 1.3(6) . . . .
C5 C6 N2 C11 -0.1(10) . . . .
C1 C6 N2 C11 -179.4(6) . . . .
C40 C41 N3 C8 -145.9(5) . . . .
C40 C41 N3 C9 87.8(6) . . . .
C40 C41 N3 Cu2 -31.8(5) . . . .
C7 C8 N3 C41 85.6(6) . . . .
C7 C8 N3 C9 -149.9(5) . . . .
C7 C8 N3 Cu2 -24.8(5) . . . .
C10 C9 N3 C41 -170.5(5) . . . .
C10 C9 N3 C8 65.3(6) . . . .
C10 C9 N3 Cu2 -57.3(5) . . . .
N5 C40 N4 C34 0.3(7) . . . .
C41 C40 N4 C34 177.4(5) . . . .
N5 C40 N4 Cu2 -172.1(4) . . . .
C41 C40 N4 Cu2 5.0(8) . . . .
C35 C34 N4 C40 179.5(6) . . . .
C39 C34 N4 C40 -1.5(6) . . . .
C35 C34 N4 Cu2 -10.4(10) . . . .
C39 C34 N4 Cu2 168.6(4) . . . .
N4 C40 N5 C39 1.0(7) . . . .
C41 C40 N5 C39 -176.1(6) . . . .
N4 C40 N5 C42 176.7(6) . . . .
C41 C40 N5 C42 -0.3(10) . . . .
C34 C39 N5 C40 -1.9(7) . . . .
C38 C39 N5 C40 -178.0(7) . . . .
C34 C39 N5 C42 -177.6(6) . . . .
C38 C39 N5 C42 6.3(12) . . . .
N7 C31 N6 C25 0.8(5) . . . .
C32 C31 N6 C25 -179.0(4) . . . .
N7 C31 N6 Cu1 176.0(3) . . . .
C32 C31 N6 Cu1 -3.8(5) . . . .
C26 C25 N6 C31 177.5(5) . . . .
C30 C25 N6 C31 0.0(5) . . . .
C26 C25 N6 Cu1 3.6(8) . . . .
C30 C25 N6 Cu1 -173.9(3) . . . .
N6 C31 N7 C30 -1.3(5) . . . .
C32 C31 N7 C30 178.5(4) . . . .
N6 C31 N7 C33 176.1(4) . . . .
C32 C31 N7 C33 -4.1(7) . . . .
C29 C30 N7 C31 -176.9(5) . . . .
C25 C30 N7 C31 1.2(5) . . . .
C29 C30 N7 C33 5.7(8) . . . .
C25 C30 N7 C33 -176.3(4) . . . .
C19 C20 N8 C21 -145.8(4) . . . .
C19 C20 N8 C32 87.9(5) . . . .
C19 C20 N8 Cu1 -20.7(4) . . . .
C22 C21 N8 C20 66.7(6) . . . .
C22 C21 N8 C32 -167.2(4) . . . .
C22 C21 N8 Cu1 -55.8(5) . . . .
C31 C32 N8 C20 -150.3(4) . . . .
C31 C32 N8 C21 81.4(5) . . . .
C31 C32 N8 Cu1 -37.3(4) . . . .
N10 C19 N9 C13 -1.2(5) . . . .
C20 C19 N9 C13 176.7(4) . . . .
N10 C19 N9 Cu1 179.4(3) . . . .
C20 C19 N9 Cu1 -2.7(6) . . . .
C14 C13 N9 C19 179.7(5) . . . .
C18 C13 N9 C19 1.1(5) . . . .
C14 C13 N9 Cu1 -0.9(8) . . . .
C18 C13 N9 Cu1 -179.6(3) . . . .
N9 C19 N10 C18 0.9(5) . . . .
C20 C19 N10 C18 -177.0(4) . . . .
N9 C19 N10 C23 179.0(5) . . . .
C20 C19 N10 C23 1.1(8) . . . .
C17 C18 N10 C19 -179.9(5) . . . .
C13 C18 N10 C19 -0.1(5) . . . .
C17 C18 N10 C23 2.0(9) . . . .
C13 C18 N10 C23 -178.3(5) . . . .
C9 C10 S1 C12 169.7(4) . . . .
C9 C10 S1 Cu1 -78.6(4) . . . .
C21 C22 S2 C24 172.2(4) . . . .
C21 C22 S2 Cu2 -72.4(4) . . . .
F1 C51 S3 O3 179.3(6) . . . .
F2 C51 S3 O3 -61.3(6) . . . .
F3 C51 S3 O3 55.3(6) . . . .
F1 C51 S3 O1 -56.3(6) . . . .
F2 C51 S3 O1 63.2(6) . . . .
F3 C51 S3 O1 179.7(5) . . . .
F1 C51 S3 O2 60.8(7) . . . .
F2 C51 S3 O2 -179.7(5) . . . .
F3 C51 S3 O2 -63.2(6) . . . .
C4A O1A C1A C2A -23.2(16) . . . .
O1A C1A C2A C3A -10.6(17) . . . .
C1A C2A C3A C4A 32.7(15) . . . .
C1A O1A C4A C3A 44.1(15) . . . .
C2A C3A C4A O1A -47.4(14) . . . .
C4B O1B C1B C2B 45(3) . . . .
O1B C1B C2B C3B -41(3) . . . .
C1B C2B C3B C4B 21(3) . . . .
C1B O1B C4B C3B -32(3) . . . .
C2B C3B C4B O1B 2(4) . . . .
C8A O2A C5A C6A -15(3) . . . .
O2A C5A C6A C7A -5(3) . . . .
C5A C6A C7A C8A 23(3) . . . .
C6A C7A C8A O2A -31(3) . . . .
C5A O2A C8A C7A 30(4) . . . .
C8B O2B C5B C6B 40.0(18) . . . .
O2B C5B C6B C7B -20.6(18) . . . .
C5B C6B C7B C8B -4.5(17) . . . .
C5B O2B C8B C7B -42.1(17) . . . .
C6B C7B C8B O2B 28.3(17) . . . .
C2E F4C C2C S2C 47(5) . . . .
C2E F4C C2C F6C -42(2) . . . .
O3C S2C C2C F4C -85(6) . . . .
O1C S2C C2C F4C 49(6) . . . .
O2C S2C C2C F4C 171(7) . . . .
C2E S2C C2C F4C -49(6) . . . .
O3C S2C C2C C2E -36(3) . . . .
O1C S2C C2C C2E 98(2) . . . .
O2C S2C C2C C2E -140(2) . . . .
O3C S2C C2C F6C 2(2) . . . .
O1C S2C C2C F6C 136.8(10) . . . .
O2C S2C C2C F6C -101.1(10) . . . .
C2E S2C C2C F6C 38.6(19) . . . .
C2E F4D C2D F6D 99(2) . . . .
C2E F4D C2D F5D -138.0(19) . . . .
C2E F4D C2D S2D -29.8(17) . . . .
O3D S2D C2D F6D 60.9(13) . . . .
O2D S2D C2D F6D -55.7(13) . . . .
O1D S2D C2D F6D 174.7(12) . . . .
C2E S2D C2D F6D -104.3(16) . . . .
O3D S2D C2D F4D -169.3(11) . . . .
O2D S2D C2D F4D 74.1(13) . . . .
O1D S2D C2D F4D -55.4(14) . . . .
C2E S2D C2D F4D 25.5(13) . . . .
O3D S2D C2D F5D -60.7(10) . . . .
O2D S2D C2D F5D -177.3(9) . . . .
O1D S2D C2D F5D 53.1(11) . . . .
C2E S2D C2D F5D 134.1(14) . . . .
O3D S2D C2D C2E 165.2(11) . . . .
O2D S2D C2D C2E 48.6(12) . . . .
O1D S2D C2D C2E -81.0(12) . . . .
F4C C2C C2E F5C 57(4) . . . .
S2C C2C C2E F5C -98(4) . . . .
F6C C2C C2E F5C 151(5) . . . .
F4C C2C C2E F6C -94(2) . . . .
S2C C2C C2E F6C 111.3(18) . . . .
S2C C2C C2E F4C -155(2) . . . .
F6C C2C C2E F4C 94(2) . . . .
F4C C2C C2E F4D 123(6) . . . .
S2C C2C C2E F4D -32(6) . . . .
F6C C2C C2E F4D -143(7) . . . .
F4C C2C C2E S2C 155(2) . . . .
F6C C2C C2E S2C -111.3(18) . . . .
F4C C2C C2E C2D 163(2) . . . .
S2C C2C C2E C2D 7.9(18) . . . .
F6C C2C C2E C2D -103(3) . . . .
F4C C2C C2E S2D 160(3) . . . .
S2C C2C C2E S2D 5.1(9) . . . .
F6C C2C C2E S2D -106.2(18) . . . .
F6C F6C C2E C2C 111(2) 2_656 . . .
F6C F6C C2E F5C -47(3) 2_656 . . .
C2C F6C C2E F5C -159(4) . . . .
F6C F6C C2E F4C 68(2) 2_656 . . .
C2C F6C C2E F4C -44(2) . . . .
F6C F6C C2E F4D -85.9(14) 2_656 . . .
C2C F6C C2E F4D 163(3) . . . .
F6C F6C C2E S2C -176.5(18) 2_656 . . .
C2C F6C C2E S2C 72(3) . . . .
F6C F6C C2E C2D -134.6(12) 2_656 . . .
C2C F6C C2E C2D 114(3) . . . .
F6C F6C C2E S2D 167.6(14) 2_656 . . .
C2C F6C C2E S2D 56(2) . . . .
C2C F4C C2E F5C -143(4) . . . .
C2C F4C C2E F6C 97(3) . . . .
C2C F4C C2E F4D -134(6) . . . .
C2C F4C C2E S2C -25(2) . . . .
C2C F4C C2E C2D -34(4) . . . .
C2C F4C C2E S2D -16(2) . . . .
C2D F4D C2E C2C 53(6) . . . .
C2D F4D C2E F5C 154(2) . . . .
C2D F4D C2E F6C -90.5(16) . . . .
C2D F4D C2E F4C 139(5) . . . .
C2D F4D C2E S2C 23.8(11) . . . .
C2D F4D C2E S2D 23.6(13) . . . .
O3C S2C C2E C2C 158(2) . . . .
O1C S2C C2E C2C -86(2) . . . .
O2C S2C C2E C2C 41(2) . . . .
O3C S2C C2E F5C -68(3) . . . .
O1C S2C C2E F5C 47(3) . . . .
O2C S2C C2E F5C 175(2) . . . .
C2C S2C C2E F5C 133(4) . . . .
O3C S2C C2E F6C 62(3) . . . .
O1C S2C C2E F6C 178(2) . . . .
O2C S2C C2E F6C -54(3) . . . .
C2C S2C C2E F6C -96(3) . . . .
O3C S2C C2E F4C 175.9(14) . . . .
O1C S2C C2E F4C -68.3(17) . . . .
O2C S2C C2E F4C 59.0(18) . . . .
C2C S2C C2E F4C 17.7(17) . . . .
O3C S2C C2E F4D -36.9(16) . . . .
O1C S2C C2E F4D 78.9(14) . . . .
O2C S2C C2E F4D -153.8(11) . . . .
C2C S2C C2E F4D 165(3) . . . .
O3C S2C C2E C2D -11.1(11) . . . .
O1C S2C C2E C2D 104.7(9) . . . .
O2C S2C C2E C2D -128.0(9) . . . .
C2C S2C C2E C2D -169(2) . . . .
O3C S2C C2E S2D 142.3(18) . . . .
O1C S2C C2E S2D -101.8(16) . . . .
O2C S2C C2E S2D 25.4(11) . . . .
C2C S2C C2E S2D -16(3) . . . .
F6D C2D C2E C2C 101(3) . . . .
F4D C2D C2E C2C -155(3) . . . .
F5D C2D C2E C2C -87(3) . . . .
S2D C2D C2E C2C -3(2) . . . .
F6D C2D C2E F5C -120(2) . . . .
F4D C2D C2E F5C -16.4(13) . . . .
F5D C2D C2E F5C 51(3) . . . .
S2D C2D C2E F5C 136(2) . . . .
F6D C2D C2E F6C -7(3) . . . .
F4D C2D C2E F6C 97(2) . . . .
F5D C2D C2E F6C 165.0(19) . . . .
S2D C2D C2E F6C -110.6(19) . . . .
F6D C2D C2E F4C 126(4) . . . .
F4D C2D C2E F4C -131(4) . . . .
F5D C2D C2E F4C -63(5) . . . .
S2D C2D C2E F4C 22(4) . . . .
F6D C2D C2E F4D -103.7(19) . . . .
F5D C2D C2E F4D 68(3) . . . .
S2D C2D C2E F4D 152.3(15) . . . .
F6D C2D C2E S2C 111.9(15) . . . .
F4D C2D C2E S2C -144.4(16) . . . .
F5D C2D C2E S2C -77(2) . . . .
S2D C2D C2E S2C 7.9(5) . . . .
F6D C2D C2E S2D 103.9(15) . . . .
F4D C2D C2E S2D -152.3(15) . . . .
F5D C2D C2E S2D -84(2) . . . .
