#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/02/4340204.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_4340204
loop_
_publ_author_name
'Company, Anna'
'Gómez, Laura'
'López Valbuena, Josep Maria'
'Mas-Ballesté, Ruben'
'Benet-Buchholz, Jordi'
'Llobet, Antoni'
'Costas, Miquel'
_publ_contact_author
;
    Dr. Benet-Buchholz, Jordi
    Institut Català d'Investigació Química (ICIQ)    
    X-ray Diffraction Unit
    Avgda. Paīsos Catalans 16
    E-43007 Tarragona, Spain
;
_publ_section_title
;
 Isomeric molecular rectangles resulting from self-assembly of dicopper
 complexes of macrocyclic ligands.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2501
_journal_page_last               2508
_journal_paper_doi               10.1021/ic051759k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C85.67 H117.5 Cu4 F12 N14.84 O20 S4'
_chemical_formula_weight         2285.51
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.566(6)
_cell_angle_beta                 90.690(6)
_cell_angle_gamma                99.175(6)
_cell_formula_units_Z            2
_cell_length_a                   11.059(3)
_cell_length_b                   22.177(5)
_cell_length_c                   26.152(6)
_cell_measurement_reflns_used    8183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.05
_cell_measurement_theta_min      3.03
_cell_volume                     5737(2)
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61339
_diffrn_reflns_theta_full        33.48
_diffrn_reflns_theta_max         33.48
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           90
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7178
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2.1 2003 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2367
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1540
_refine_ls_number_reflns         37393
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.1203
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1648P)²+29.5998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3301
_refine_ls_wR_factor_ref         0.3788
_reflns_number_gt                20008
_reflns_number_total             37393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051759ksi20051011_104311.cif
_cod_data_source_block           lgl2p5c_0m_3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C85.67 H117.50 Cu4 F12 N14.84 O20 S4'
_cod_database_code               4340204
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.78258(6) 0.33705(3) 0.68090(3) 0.02643(15) Uani 1 1 d . . .
Cu2 Cu 0.51775(6) 0.19646(3) 0.40982(3) 0.02687(15) Uani 1 1 d . . .
Cu1B Cu 0.73682(8) 0.20258(4) -0.09566(3) 0.03632(19) Uani 1 1 d . . .
Cu2B Cu 0.59791(7) 0.31990(3) 0.17767(3) 0.03034(16) Uani 1 1 d . . .
S1A S 0.08971(14) 0.44268(7) 0.12038(7) 0.0330(3) Uani 1 1 d . . .
C27 C 0.8447(5) 0.2119(3) 0.4507(3) 0.0338(12) Uani 1 1 d . . .
C1 C 0.6451(7) 0.1597(4) 0.3127(3) 0.0438(15) Uani 1 1 d . . .
H1A H 0.7140 0.1629 0.2902 0.066 Uiso 1 1 calc R . .
H1B H 0.5768 0.1763 0.3017 0.066 Uiso 1 1 calc R . .
H1C H 0.6181 0.1126 0.3061 0.066 Uiso 1 1 calc R . .
N2 N 0.5375(5) 0.2951(2) 0.4293(2) 0.0298(9) Uani 1 1 d . . .
N1 N 0.6851(5) 0.2015(3) 0.3741(2) 0.0316(10) Uani 1 1 d . . .
N3 N 0.3355(5) 0.2025(3) 0.4301(2) 0.0334(10) Uani 1 1 d . . .
C2 C 0.7275(6) 0.2733(3) 0.3838(3) 0.0378(14) Uani 1 1 d . . .
H2A H 0.7751 0.2750 0.3524 0.045 Uiso 1 1 calc R . .
H2B H 0.7815 0.2977 0.4193 0.045 Uiso 1 1 calc R . .
C3 C 0.6148(6) 0.3068(3) 0.3872(3) 0.0345(12) Uani 1 1 d . . .
H3A H 0.6411 0.3557 0.3987 0.041 Uiso 1 1 calc R . .
H3B H 0.5673 0.2871 0.3498 0.041 Uiso 1 1 calc R . .
C5 C 0.4121(6) 0.3111(4) 0.4246(3) 0.0353(12) Uani 1 1 d . . .
H5A H 0.3825 0.2947 0.3844 0.042 Uiso 1 1 calc R . .
H5B H 0.4155 0.3605 0.4433 0.042 Uiso 1 1 calc R . .
C6 C 0.3256(6) 0.2768(4) 0.4530(3) 0.0366(13) Uani 1 1 d . . .
H6A H 0.2401 0.2811 0.4457 0.044 Uiso 1 1 calc R . .
H6B H 0.3472 0.2988 0.4943 0.044 Uiso 1 1 calc R . .
C4 C 0.5989(6) 0.3365(3) 0.4877(3) 0.0332(12) Uani 1 1 d . . .
H4A H 0.6398 0.3805 0.4907 0.050 Uiso 1 1 calc R . .
H4B H 0.6599 0.3132 0.4956 0.050 Uiso 1 1 calc R . .
H4C H 0.5371 0.3428 0.5152 0.050 Uiso 1 1 calc R . .
C7 C 0.2605(6) 0.1658(4) 0.3741(3) 0.0404(14) Uani 1 1 d . . .
H7A H 0.2695 0.1183 0.3576 0.061 Uiso 1 1 calc R . .
H7B H 0.2896 0.1862 0.3486 0.061 Uiso 1 1 calc R . .
H7C H 0.1738 0.1688 0.3794 0.061 Uiso 1 1 calc R . .
C9 C 0.3493(5) 0.2062(3) 0.5278(3) 0.0314(11) Uani 1 1 d . . .
C11 C 0.5330(5) 0.2436(3) 0.5940(3) 0.0316(11) Uani 1 1 d . . .
H11 H 0.6199 0.2506 0.6002 0.038 Uiso 1 1 calc R . .
C10 C 0.4777(5) 0.2167(3) 0.5394(3) 0.0323(11) Uani 1 1 d . . .
H10 H 0.5280 0.2048 0.5088 0.039 Uiso 1 1 calc R . .
C12 C 0.4618(5) 0.2605(3) 0.6399(2) 0.0292(11) Uani 1 1 d . . .
C13 C 0.3345(6) 0.2515(4) 0.6297(3) 0.0387(14) Uani 1 1 d . . .
H13 H 0.2849 0.2638 0.6606 0.046 Uiso 1 1 calc R . .
C8 C 0.2857(5) 0.1732(4) 0.4684(3) 0.0363(13) Uani 1 1 d . . .
H8A H 0.2916 0.1248 0.4516 0.044 Uiso 1 1 calc R . .
H8B H 0.1974 0.1762 0.4708 0.044 Uiso 1 1 calc R . .
C14 C 0.2790(6) 0.2245(4) 0.5743(3) 0.0435(16) Uani 1 1 d . . .
H14 H 0.1922 0.2187 0.5683 0.052 Uiso 1 1 calc R . .
C15 C 0.5175(6) 0.2856(3) 0.7006(3) 0.0325(12) Uani 1 1 d . . .
H15A H 0.4515 0.2973 0.7264 0.039 Uiso 1 1 calc R . .
H15B H 0.5497 0.2485 0.7045 0.039 Uiso 1 1 calc R . .
S1SB S 0.3575(6) 0.4588(4) 0.6192(3) 0.0557(19) Uani 0.691(7) 1 d P A 1
O1SB O 0.4401(8) 0.5218(5) 0.6637(4) 0.060(2) Uani 0.691(7) 1 d P A 1
O2SB O 0.2646(9) 0.4364(5) 0.6491(5) 0.064(3) Uani 0.691(7) 1 d P A 1
O3SB O 0.4301(8) 0.4063(5) 0.5911(4) 0.056(2) Uani 0.691(7) 1 d P A 1
C1SB C 0.2920(13) 0.4813(5) 0.5722(6) 0.054(3) Uani 0.691(7) 1 d P A 1
F1SB F 0.385(2) 0.5089(12) 0.5487(10) 0.154(9) Uani 0.691(7) 1 d P A 1
F2SB F 0.2232(9) 0.5276(4) 0.5967(4) 0.074(3) Uani 0.691(7) 1 d P A 1
F3SB F 0.2212(8) 0.4275(4) 0.5330(4) 0.073(3) Uani 0.691(7) 1 d P A 1
S1SX S 0.3654(10) 0.4603(5) 0.6271(5) 0.0216(16) Uani 0.309(7) 1 d P A 2
O1SX O 0.424(3) 0.4721(17) 0.6643(11) 0.095(9) Uani 0.309(7) 1 d P A 2
O2SX O 0.305(4) 0.3996(10) 0.5729(15) 0.114(13) Uani 0.309(7) 1 d P A 2
O3SX O 0.251(2) 0.5082(12) 0.6377(11) 0.068(6) Uani 0.309(7) 1 d P A 2
C1SX C 0.437(3) 0.506(2) 0.5827(18) 0.071(9) Uani 0.309(7) 1 d P A 2
F1SX F 0.374(2) 0.5111(9) 0.5458(9) 0.045(5) Uani 0.309(7) 1 d P A 2
F2SX F 0.480(2) 0.5736(10) 0.6208(13) 0.101(9) Uani 0.309(7) 1 d P A 2
F3SX F 0.536(2) 0.4823(14) 0.5639(13) 0.111(10) Uani 0.309(7) 1 d P A 2
N6 N 0.9647(5) 0.3567(2) 0.6670(2) 0.0322(10) Uani 1 1 d . . .
N5 N 0.7678(5) 0.4240(2) 0.6760(2) 0.0326(10) Uani 1 1 d . . .
N4 N 0.6204(5) 0.3466(3) 0.7190(2) 0.0313(10) Uani 1 1 d . . .
C18 C 0.6810(7) 0.4576(3) 0.7172(3) 0.0378(13) Uani 1 1 d . . .
H18A H 0.6509 0.4916 0.7075 0.045 Uiso 1 1 calc R . .
H18B H 0.7235 0.4808 0.7557 0.045 Uiso 1 1 calc R . .
C20 C 0.8943(7) 0.4652(3) 0.6893(3) 0.0389(14) Uani 1 1 d . . .
H20A H 0.9179 0.4845 0.7304 0.047 Uiso 1 1 calc R . .
H20B H 0.8971 0.5028 0.6780 0.047 Uiso 1 1 calc R . .
C19 C 0.7171(7) 0.4074(3) 0.6174(3) 0.0372(13) Uani 1 1 d . . .
H19A H 0.7104 0.4491 0.6140 0.056 Uiso 1 1 calc R . .
H19B H 0.6356 0.3789 0.6096 0.056 Uiso 1 1 calc R . .
H19C H 0.7722 0.3833 0.5903 0.056 Uiso 1 1 calc R . .
C21 C 0.9833(6) 0.4190(3) 0.6567(3) 0.0371(13) Uani 1 1 d . . .
H21A H 0.9686 0.4065 0.6158 0.044 Uiso 1 1 calc R . .
H21B H 1.0691 0.4432 0.6691 0.044 Uiso 1 1 calc R . .
C17 C 0.5735(6) 0.4043(3) 0.7152(3) 0.0355(12) Uani 1 1 d . . .
H17A H 0.5230 0.4241 0.7469 0.043 Uiso 1 1 calc R . .
H17B H 0.5210 0.3881 0.6794 0.043 Uiso 1 1 calc R . .
C16 C 0.6641(6) 0.3653(3) 0.7786(3) 0.0376(13) Uani 1 1 d . . .
H16A H 0.5945 0.3724 0.8020 0.056 Uiso 1 1 calc R . .
H16B H 0.7257 0.4068 0.7925 0.056 Uiso 1 1 calc R . .
H16C H 0.7010 0.3289 0.7807 0.056 Uiso 1 1 calc R . .
C24 C 0.9556(5) 0.2740(3) 0.5633(3) 0.0338(12) Uani 1 1 d . . .
C25 C 0.8497(6) 0.2232(3) 0.5472(3) 0.0339(12) Uani 1 1 d . . .
H25 H 0.8157 0.2092 0.5746 0.041 Uiso 1 1 calc R . .
C29 C 1.0042(6) 0.2929(3) 0.5220(3) 0.0370(13) Uani 1 1 d . . .
H29 H 1.0750 0.3273 0.5319 0.044 Uiso 1 1 calc R . .
C26 C 0.7935(6) 0.1928(3) 0.4920(3) 0.0355(12) Uani 1 1 d . . .
H26 H 0.7211 0.1595 0.4825 0.043 Uiso 1 1 calc R . .
C28 C 0.9504(6) 0.2621(4) 0.4664(3) 0.0391(13) Uani 1 1 d . . .
H28 H 0.9860 0.2753 0.4389 0.047 Uiso 1 1 calc R . .
C30 C 0.7888(6) 0.1748(3) 0.3903(3) 0.0363(13) Uani 1 1 d . . .
H30A H 0.8548 0.1751 0.3651 0.044 Uiso 1 1 calc R . .
H30B H 0.7584 0.1272 0.3829 0.044 Uiso 1 1 calc R . .
O1 O 0.4804(5) 0.1004(2) 0.3803(2) 0.0409(11) Uani 1 1 d . . .
O2 O 0.5487(6) 0.0826(3) 0.4539(3) 0.0596(16) Uani 1 1 d . . .
C31 C 0.4901(7) 0.0641(3) 0.4084(3) 0.0422(16) Uani 1 1 d . . .
C33 C 0.3446(6) -0.0307(3) 0.3277(3) 0.0343(12) Uani 1 1 d . . .
H33 H 0.3435 -0.0024 0.3087 0.041 Uiso 1 1 calc R . .
C37 C 0.4066(8) -0.0471(4) 0.4098(4) 0.052(2) Uani 1 1 d . . .
H37 H 0.4474 -0.0296 0.4466 0.062 Uiso 1 1 calc R . .
C34 C 0.2789(6) -0.0975(3) 0.3027(3) 0.0319(11) Uani 1 1 d . . .
H34 H 0.2344 -0.1141 0.2668 0.038 Uiso 1 1 calc R . .
C32 C 0.4114(6) -0.0061(3) 0.3801(3) 0.0368(13) Uani 1 1 d . . .
C35 C 0.2791(5) -0.1389(3) 0.3305(3) 0.0305(11) Uani 1 1 d . . .
C36 C 0.3414(8) -0.1136(3) 0.3848(3) 0.0480(18) Uani 1 1 d . . .
H36 H 0.3392 -0.1415 0.4043 0.058 Uiso 1 1 calc R . .
O3 O 0.7794(4) 0.2457(2) 0.66799(18) 0.0313(8) Uani 1 1 d . . .
C38 C 0.7825(5) 0.2128(3) 0.6995(3) 0.0289(11) Uani 1 1 d . . .
O4 O 0.8257(5) 0.2374(2) 0.7490(2) 0.0422(11) Uani 1 1 d . . .
H4 H 0.8770 0.2727 0.7557 0.063 Uiso 1 1 calc R . .
C1B C 0.5754(8) 0.1825(4) -0.1906(3) 0.0480(17) Uani 1 1 d . . .
H1B1 H 0.5583 0.1335 -0.2032 0.072 Uiso 1 1 calc R . .
H1B2 H 0.6563 0.1959 -0.2013 0.072 Uiso 1 1 calc R . .
H1B3 H 0.5123 0.1957 -0.2084 0.072 Uiso 1 1 calc R . .
C3B C 0.7204(9) 0.3218(4) -0.1065(4) 0.056(2) Uani 1 1 d . . .
H3B1 H 0.7516 0.3057 -0.1444 0.067 Uiso 1 1 calc R . .
H3B2 H 0.7309 0.3716 -0.0907 0.067 Uiso 1 1 calc R . .
C2B C 0.5852(8) 0.2919(3) -0.1118(4) 0.0503(19) Uani 1 1 d . . .
H2B1 H 0.5399 0.2992 -0.1411 0.060 Uiso 1 1 calc R . .
H2B2 H 0.5496 0.3139 -0.0755 0.060 Uiso 1 1 calc R . .
C5B C 0.9264(8) 0.3173(5) -0.0724(4) 0.062(2) Uani 1 1 d . . .
H5B1 H 0.9581 0.3660 -0.0501 0.075 Uiso 1 1 calc R . .
H5B2 H 0.9456 0.3051 -0.1119 0.075 Uiso 1 1 calc R . .
C4B C 0.7603(10) 0.3361(4) -0.0107(4) 0.061(2) Uani 1 1 d . . .
H4B1 H 0.7772 0.3851 0.0017 0.092 Uiso 1 1 calc R . .
H4B2 H 0.8103 0.3243 0.0138 0.092 Uiso 1 1 calc R . .
H4B3 H 0.6730 0.3213 -0.0084 0.092 Uiso 1 1 calc R . .
C6B C 0.9861(8) 0.2762(4) -0.0483(4) 0.058(2) Uani 1 1 d . . .
H6B1 H 0.9761 0.2926 -0.0074 0.070 Uiso 1 1 calc R . .
H6B2 H 1.0751 0.2810 -0.0534 0.070 Uiso 1 1 calc R . .
N1B N 0.5742(6) 0.2164(3) -0.1281(2) 0.0401(12) Uani 1 1 d . . .
N2B N 0.7912(7) 0.3024(3) -0.0697(2) 0.0462(15) Uani 1 1 d . . .
N3B N 0.9244(6) 0.2024(4) -0.0792(3) 0.0514(16) Uani 1 1 d . . .
C9B C 0.9153(6) 0.1896(3) 0.0128(3) 0.0381(13) Uani 1 1 d . . .
C12B C 0.8535(6) 0.2372(3) 0.1263(3) 0.0360(13) Uani 1 1 d . . .
C13B C 0.9756(6) 0.2478(4) 0.1139(3) 0.0442(16) Uani 1 1 d . . .
H13A H 1.0386 0.2706 0.1440 0.053 Uiso 1 1 calc R . .
C14B C 1.0064(7) 0.2258(4) 0.0588(4) 0.0487(17) Uani 1 1 d . . .
H14B H 1.0897 0.2351 0.0516 0.058 Uiso 1 1 calc R . .
C10B C 0.7936(6) 0.1773(3) 0.0250(3) 0.0361(13) Uani 1 1 d . . .
H10B H 0.7309 0.1527 -0.0049 0.043 Uiso 1 1 calc R . .
C11B C 0.7636(6) 0.2009(3) 0.0805(3) 0.0346(12) Uani 1 1 d . . .
H11B H 0.6802 0.1923 0.0878 0.042 Uiso 1 1 calc R . .
C15B C 0.8239(6) 0.2598(4) 0.1869(3) 0.0418(15) Uani 1 1 d . . .
H15C H 0.7638 0.2235 0.1899 0.050 Uiso 1 1 calc R . .
H15D H 0.8998 0.2662 0.2104 0.050 Uiso 1 1 calc R . .
N6B N 0.4282(5) 0.3439(3) 0.1674(3) 0.0353(11) Uani 1 1 d . . .
N5B N 0.6707(5) 0.4066(3) 0.1743(2) 0.0385(13) Uani 1 1 d . . .
N4B N 0.7725(5) 0.3238(3) 0.2103(2) 0.0390(12) Uani 1 1 d . . .
C17B C 0.8565(7) 0.3808(4) 0.2044(3) 0.0462(17) Uani 1 1 d . . .
H17C H 0.8882 0.3643 0.1666 0.055 Uiso 1 1 calc R . .
H17D H 0.9274 0.3983 0.2332 0.055 Uiso 1 1 calc R . .
C19B C 0.6954(7) 0.3888(4) 0.1139(3) 0.0458(17) Uani 1 1 d . . .
H19D H 0.7103 0.4299 0.1076 0.069 Uiso 1 1 calc R . .
H19E H 0.6240 0.3578 0.0891 0.069 Uiso 1 1 calc R . .
H19F H 0.7679 0.3672 0.1055 0.069 Uiso 1 1 calc R . .
C21B C 0.4499(7) 0.4075(3) 0.1592(3) 0.0411(15) Uani 1 1 d . . .
H21C H 0.3829 0.4331 0.1740 0.049 Uiso 1 1 calc R . .
H21D H 0.4511 0.3966 0.1185 0.049 Uiso 1 1 calc R . .
C20B C 0.5731(8) 0.4498(3) 0.1905(3) 0.0454(17) Uani 1 1 d . . .
H20C H 0.5951 0.4884 0.1806 0.055 Uiso 1 1 calc R . .
H20D H 0.5668 0.4677 0.2317 0.055 Uiso 1 1 calc R . .
C23B C 0.3360(5) 0.2908(3) 0.1222(3) 0.0356(13) Uani 1 1 d . . .
H23C H 0.2586 0.3083 0.1237 0.043 Uiso 1 1 calc R . .
H23D H 0.3183 0.2510 0.1308 0.043 Uiso 1 1 calc R . .
C25B C 0.4439(6) 0.2155(3) 0.0398(3) 0.0356(12) Uani 1 1 d . . .
H25B H 0.4717 0.1965 0.0633 0.043 Uiso 1 1 calc R . .
C27B C 0.4317(6) 0.2187(3) -0.0518(3) 0.0378(13) Uani 1 1 d . . .
C24B C 0.3754(6) 0.2681(3) 0.0624(3) 0.0362(13) Uani 1 1 d . . .
C28B C 0.3635(6) 0.2713(4) -0.0291(3) 0.0419(14) Uani 1 1 d . . .
H28B H 0.3362 0.2907 -0.0525 0.050 Uiso 1 1 calc R . .
C26B C 0.4712(6) 0.1914(3) -0.0159(3) 0.0375(13) Uani 1 1 d . . .
H26B H 0.5171 0.1560 -0.0302 0.045 Uiso 1 1 calc R . .
C29B C 0.3359(6) 0.2951(4) 0.0266(3) 0.0410(14) Uani 1 1 d . . .
H29B H 0.2894 0.3303 0.0407 0.049 Uiso 1 1 calc R . .
C30B C 0.4539(7) 0.1894(4) -0.1136(3) 0.0448(15) Uani 1 1 d . . .
H30C H 0.4470 0.1400 -0.1272 0.054 Uiso 1 1 calc R . .
H30D H 0.3876 0.1972 -0.1347 0.054 Uiso 1 1 calc R . .
O1B O 0.5343(4) 0.2274(2) 0.16192(18) 0.0307(8) Uani 1 1 d . . .
O2B O 0.5004(4) 0.2550(2) 0.2524(2) 0.0356(9) Uani 1 1 d . . .
C31B C 0.4958(5) 0.2131(3) 0.2032(2) 0.0278(10) Uani 1 1 d . . .
C32B C 0.4457(5) 0.1400(3) 0.1871(2) 0.0264(10) Uani 1 1 d . . .
C36B C 0.4305(6) 0.0221(3) 0.1267(3) 0.0358(13) Uani 1 1 d . . .
H36B H 0.4515 -0.0125 0.0935 0.043 Uiso 1 1 calc R . .
C33B C 0.3701(5) 0.1236(3) 0.2235(3) 0.0306(11) Uani 1 1 d . . .
H33B H 0.3489 0.1585 0.2564 0.037 Uiso 1 1 calc R . .
C35B C 0.3573(6) 0.0048(3) 0.1631(2) 0.0310(11) Uani 1 1 d . . .
C37B C 0.4734(7) 0.0888(3) 0.1379(3) 0.0377(13) Uani 1 1 d . . .
H37B H 0.5216 0.0998 0.1121 0.045 Uiso 1 1 calc R . .
C34B C 0.3258(6) 0.0568(3) 0.2121(3) 0.0321(12) Uani 1 1 d . . .
H34B H 0.2745 0.0459 0.2371 0.039 Uiso 1 1 calc R . .
O3B O 0.6696(4) 0.1126(2) -0.10473(19) 0.0352(9) Uani 1 1 d . . .
C1A C 0.1618(7) 0.4719(4) 0.0723(4) 0.0490(17) Uani 1 1 d . . .
F3A F 0.2721(5) 0.5113(3) 0.0944(3) 0.0781(18) Uani 1 1 d . . .
F2A F 0.1809(6) 0.4215(3) 0.0253(2) 0.0688(15) Uani 1 1 d . . .
F1A F 0.0927(7) 0.5047(4) 0.0546(4) 0.098(2) Uani 1 1 d . . .
O1A O -0.0239(7) 0.4011(4) 0.0893(3) 0.080(2) Uani 1 1 d . . .
O2A O 0.0716(6) 0.4999(3) 0.1689(3) 0.0625(16) Uani 1 1 d . . .
O3A O 0.1761(7) 0.4077(5) 0.1329(4) 0.085(2) Uani 1 1 d . . .
C16B C 0.7605(7) 0.3428(4) 0.2714(3) 0.0467(17) Uani 1 1 d . . .
H16D H 0.8425 0.3545 0.2913 0.070 Uiso 1 1 calc R . .
H16E H 0.7123 0.3048 0.2764 0.070 Uiso 1 1 calc R . .
H16F H 0.7190 0.3818 0.2869 0.070 Uiso 1 1 calc R . .
C18B C 0.7854(7) 0.4369(3) 0.2119(3) 0.0458(17) Uani 1 1 d . . .
H18C H 0.7662 0.4591 0.2517 0.055 Uiso 1 1 calc R . .
H18D H 0.8351 0.4713 0.2021 0.055 Uiso 1 1 calc R . .
C22B C 0.3738(7) 0.3572(3) 0.2225(3) 0.0403(15) Uani 1 1 d . . .
H22D H 0.4301 0.3927 0.2533 0.061 Uiso 1 1 calc R . .
H22E H 0.3609 0.3159 0.2284 0.061 Uiso 1 1 calc R . .
H22F H 0.2949 0.3718 0.2219 0.061 Uiso 1 1 calc R . .
C22 C 1.0281(6) 0.3712(3) 0.7229(3) 0.0407(14) Uani 1 1 d . . .
H22A H 1.1171 0.3828 0.7220 0.061 Uiso 1 1 calc R . .
H22B H 1.0095 0.3313 0.7306 0.061 Uiso 1 1 calc R . .
H22C H 0.9992 0.4091 0.7526 0.061 Uiso 1 1 calc R . .
C23 C 1.0182(6) 0.3022(3) 0.6224(3) 0.0357(13) Uani 1 1 d . . .
H23A H 1.0162 0.2647 0.6337 0.043 Uiso 1 1 calc R . .
H23B H 1.1056 0.3202 0.6214 0.043 Uiso 1 1 calc R . .
O4B O 0.7415(6) 0.0796(2) -0.1893(2) 0.0484(13) Uani 1 1 d . . .
C7B C 0.9779(9) 0.1736(6) -0.1352(4) 0.078(3) Uani 1 1 d . . .
H7B1 H 1.0675 0.1800 -0.1291 0.118 Uiso 1 1 calc R . .
H7B2 H 0.9569 0.1967 -0.1580 0.118 Uiso 1 1 calc R . .
H7B3 H 0.9440 0.1253 -0.1550 0.118 Uiso 1 1 calc R . .
C8B C 0.9522(7) 0.1634(4) -0.0472(3) 0.0464(16) Uani 1 1 d . . .
H8B1 H 1.0416 0.1632 -0.0461 0.056 Uiso 1 1 calc R . .
H8B2 H 0.9096 0.1161 -0.0680 0.056 Uiso 1 1 calc R . .
C38B C 0.6904(7) 0.0673(3) -0.1528(3) 0.0374(13) Uani 1 1 d . . .
S1R S 0.1007(7) 0.2834(7) 0.3043(5) 0.113(4) Uani 0.453(9) 1 d P B 1
O1R O 0.032(3) 0.2630(13) 0.3414(13) 0.114(12) Uani 0.453(9) 1 d P B 1
O2R O 0.094(3) 0.3046(14) 0.2608(14) 0.100(11) Uani 0.453(9) 1 d P B 1
O3R O 0.208(3) 0.258(2) 0.3102(16) 0.149(17) Uani 0.453(9) 1 d P B 1
C1R C 0.064(2) 0.1889(9) 0.2429(11) 0.069(7) Uani 0.453(9) 1 d P B 1
F1R F 0.0936(9) 0.1415(5) 0.2583(5) 0.054(3) Uani 0.453(9) 1 d P B 1
F2R F 0.134(3) 0.1894(9) 0.2019(7) 0.132(9) Uani 0.453(9) 1 d P B 1
F3R F -0.0603(15) 0.1694(6) 0.2272(10) 0.128(9) Uani 0.453(9) 1 d P B 1
S1R' S 0.1016(8) 0.2758(3) 0.3038(3) 0.0553(17) Uani 0.547(9) 1 d P B 2
O1R' O -0.0114(17) 0.2671(14) 0.3236(15) 0.115(11) Uani 0.547(9) 1 d P B 2
O2R' O 0.074(2) 0.3203(11) 0.2773(10) 0.087(8) Uani 0.547(9) 1 d P B 2
O3R' O 0.2234(19) 0.2796(10) 0.3161(10) 0.074(6) Uani 0.547(9) 1 d P B 2
C1R' C 0.193(7) 0.3774(18) 0.3556(19) 0.24(3) Uani 0.547(9) 1 d P B 2
F1R' F 0.289(2) 0.4221(8) 0.3595(7) 0.142(8) Uani 0.547(9) 1 d P B 2
F2R' F 0.1664(16) 0.3731(8) 0.4156(8) 0.114(5) Uani 0.547(9) 1 d P B 2
F3R' F 0.055(2) 0.4046(10) 0.3649(12) 0.153(9) Uani 0.547(9) 1 d P B 2
S1T S 0.3280(4) 0.3696(4) 0.8298(2) 0.0590(17) Uani 0.425(8) 1 d P C 1
O1T O 0.3010(14) 0.3740(16) 0.7795(8) 0.108(9) Uani 0.425(8) 1 d P C 1
O2T O 0.309(3) 0.2935(9) 0.8171(9) 0.105(9) Uani 0.425(8) 1 d P C 1
O3T O 0.4199(16) 0.4182(9) 0.8680(8) 0.068(4) Uiso 0.425(8) 1 d P C 1
S1T' S 0.2763(4) 0.3390(3) 0.8364(2) 0.0693(16) Uani 0.575(8) 1 d P C 2
O1T' O 0.2329(16) 0.2912(10) 0.8618(8) 0.107(6) Uani 0.575(8) 1 d P C 2
O2T' O 0.2502(15) 0.3052(10) 0.7742(7) 0.092(5) Uani 0.575(8) 1 d P C 2
O3T' O 0.4042(17) 0.3805(10) 0.8587(9) 0.100(5) Uiso 0.575(8) 1 d P C 2
C1T C 0.1830(10) 0.3953(8) 0.8630(5) 0.095(5) Uani 1 1 d . . .
F1T F 0.0872(14) 0.3426(9) 0.8354(8) 0.063(4) Uani 0.425(8) 1 d P C 1
F3T F 0.176(2) 0.4486(9) 0.881(2) 0.21(2) Uani 0.425(8) 1 d P C 1
F2T F 0.206(2) 0.3745(13) 0.9139(8) 0.107(7) Uani 0.425(8) 1 d P C 1
F1T' F 0.2061(11) 0.4458(6) 0.8391(6) 0.075(3) Uani 0.575(8) 1 d P C 2
F2T' F 0.1887(13) 0.4275(11) 0.9178(6) 0.101(5) Uani 0.575(8) 1 d P C 2
F3T' F 0.0590(11) 0.3724(6) 0.8444(5) 0.054(3) Uani 0.575(8) 1 d P C 2
N1U N 0.1144(11) 0.5645(6) 0.4830(6) 0.045(3) Uani 0.50 1 d P D 3
C2U C 0.0975(18) 0.5062(11) 0.4546(9) 0.066(5) Uani 0.50 1 d P D 3
C3U C 0.067(2) 0.4282(11) 0.4201(9) 0.069(5) Uani 0.50 1 d P D 3
H3UA H 0.1441 0.4105 0.4117 0.103 Uiso 0.50 1 calc PR D 3
H3UB H 0.0190 0.4171 0.3847 0.103 Uiso 0.50 1 calc PR D 3
H3UC H 0.0201 0.4078 0.4421 0.103 Uiso 0.50 1 calc PR D 3
N1Y N 0.0329(11) 0.1356(7) 0.6131(8) 0.113(5) Uani 1 1 d . . .
C1Y C 0.0495(14) 0.1430(9) 0.6601(9) 0.103(5) Uani 1 1 d . . .
C2Y C 0.081(2) 0.1692(16) 0.7262(14) 0.223(14) Uani 1 1 d . . .
H2YA H 0.0998 0.1321 0.7342 0.334 Uiso 1 1 calc R . .
H2YB H 0.0103 0.1856 0.7462 0.334 Uiso 1 1 calc R . .
H2YC H 0.1524 0.2059 0.7389 0.334 Uiso 1 1 calc R . .
C1M C 0.526(6) 0.478(2) 0.013(3) 0.16(2) Uani 0.50 1 d P . .
N1M N 0.5389(17) 0.4302(9) 0.0271(10) 0.078(5) Uani 0.50 1 d P E 1
C1MA C 0.495(3) 0.5301(13) -0.0041(19) 0.099(16) Uani 0.50 1 d P . -1
H1MA H 0.5430 0.5375 -0.0319 0.149 Uiso 0.50 1 d PR . -1
H1MB H 0.4095 0.5164 -0.0183 0.149 Uiso 0.50 1 d PR . -1
H1MC H 0.5047 0.5711 0.0298 0.149 Uiso 0.50 1 d PR . -1
N1P N 0.985(2) 0.0495(14) 0.397(2) 0.19(2) Uani 0.50 1 d P . .
C2P C 0.834(3) 0.0266(18) 0.4812(17) 0.133(14) Uani 0.50 1 d P . .
H2PA H 0.8696 0.0536 0.5202 0.200 Uiso 0.50 1 calc PR . .
H2PB H 0.8286 -0.0214 0.4721 0.200 Uiso 0.50 1 calc PR . .
H2PC H 0.7511 0.0357 0.4772 0.200 Uiso 0.50 1 calc PR . .
C1P C 0.921(4) 0.0463(17) 0.4380(19) 0.16(2) Uani 0.50 1 d P . .
C1I C 0.352(3) 0.1092(14) 0.6848(10) 0.057(7) Uani 0.33 1 d PD . .
N1I N 0.342(3) 0.0965(15) 0.6363(12) 0.29(4) Uani 0.33 1 d PDU . .
C2I C 0.329(2) 0.0531(15) 0.7057(15) 0.27(5) Uani 0.33 1 d PDU . .
H2IA H 0.3164 0.0730 0.7460 0.412 Uiso 0.33 1 calc PR . .
H2IB H 0.3995 0.0303 0.6997 0.412 Uiso 0.33 1 calc PR . .
H2IC H 0.2550 0.0205 0.6846 0.412 Uiso 0.33 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
O3 Cu1 N5 166.6(2) . .
O3 Cu1 N4 96.11(19) . .
N5 Cu1 N4 85.3(2) . .
O3 Cu1 N6 96.07(19) . .
N5 Cu1 N6 86.3(2) . .
N4 Cu1 N6 160.7(2) . .
O1 Cu2 N2 170.0(2) . .
O1 Cu2 N1 96.1(2) . .
N2 Cu2 N1 85.3(2) . .
O1 Cu2 N3 90.6(2) . .
N2 Cu2 N3 85.6(2) . .
N1 Cu2 N3 163.9(2) . .
O3B Cu1B N2B 167.4(2) . .
O3B Cu1B N1B 94.1(2) . .
N2B Cu1B N1B 85.4(3) . .
O3B Cu1B N3B 98.6(2) . .
N2B Cu1B N3B 84.8(3) . .
N1B Cu1B N3B 162.3(2) . .
O1B Cu2B N5B 166.2(2) . .
O1B Cu2B N6B 95.23(19) . .
N5B Cu2B N6B 86.1(2) . .
O1B Cu2B N4B 97.0(2) . .
N5B Cu2B N4B 85.1(2) . .
N6B Cu2B N4B 162.1(2) . .
O2A S1A O3A 111.8(5) . .
O2A S1A O1A 112.9(5) . .
O3A S1A O1A 115.5(5) . .
O2A S1A C1A 107.7(4) . .
O3A S1A C1A 104.4(4) . .
O1A S1A C1A 103.6(4) . .
C28 C27 C26 118.7(6) . .
C28 C27 C30 122.1(6) . .
C26 C27 C30 119.1(6) . .
C3 N2 C4 110.2(5) . .
C3 N2 C5 110.9(5) . .
C4 N2 C5 110.5(5) . .
C3 N2 Cu2 106.2(4) . .
C4 N2 Cu2 110.9(4) . .
C5 N2 Cu2 108.0(4) . .
C2 N1 C1 109.2(5) . .
C2 N1 C30 110.0(5) . .
C1 N1 C30 108.6(5) . .
C2 N1 Cu2 107.5(4) . .
C1 N1 Cu2 101.1(4) . .
C30 N1 Cu2 119.9(4) . .
C8 N3 C7 108.3(5) . .
C8 N3 C6 110.8(5) . .
C7 N3 C6 108.2(5) . .
C8 N3 Cu2 118.4(4) . .
C7 N3 Cu2 104.1(4) . .
C6 N3 Cu2 106.5(4) . .
N1 C2 C3 108.9(5) . .
N2 C3 C2 108.2(5) . .
N2 C5 C6 108.3(5) . .
C5 C6 N3 109.6(5) . .
C14 C9 C10 116.8(6) . .
C14 C9 C8 119.8(5) . .
C10 C9 C8 123.3(5) . .
C10 C11 C12 120.4(5) . .
C11 C10 C9 122.2(6) . .
C11 C12 C13 118.6(6) . .
C11 C12 C15 122.4(5) . .
C13 C12 C15 118.9(5) . .
C12 C13 C14 120.7(6) . .
N3 C8 C9 115.0(5) . .
C9 C14 C13 121.2(6) . .
N4 C15 C12 114.2(4) . .
O2SB S1SB O3SB 110.4(7) . .
O2SB S1SB O1SB 106.4(8) . .
O3SB S1SB O1SB 110.1(7) . .
O2SB S1SB C1SB 110.6(8) . .
O3SB S1SB C1SB 111.2(8) . .
O1SB S1SB C1SB 108.1(7) . .
F3SB C1SB F2SB 108.3(11) . .
F3SB C1SB F1SB 111.3(16) . .
F2SB C1SB F1SB 107.6(13) . .
F3SB C1SB S1SB 109.1(8) . .
F2SB C1SB S1SB 112.1(10) . .
F1SB C1SB S1SB 108.5(14) . .
O1SX S1SX O2SX 141(2) . .
O1SX S1SX O3SX 115(2) . .
O2SX S1SX O3SX 97.9(17) . .
O1SX S1SX C1SX 112(2) . .
O2SX S1SX C1SX 90.4(19) . .
O3SX S1SX C1SX 86.6(14) . .
F1SX C1SX F3SX 112(3) . .
F1SX C1SX F2SX 103(3) . .
F3SX C1SX F2SX 104(3) . .
F1SX C1SX S1SX 122(2) . .
F3SX C1SX S1SX 108(2) . .
F2SX C1SX S1SX 106(3) . .
C23 N6 C22 107.7(5) . .
C23 N6 C21 110.5(5) . .
C22 N6 C21 110.2(5) . .
C23 N6 Cu1 119.0(4) . .
C22 N6 Cu1 101.6(4) . .
C21 N6 Cu1 107.4(4) . .
C18 N5 C20 112.2(5) . .
C18 N5 C19 109.6(5) . .
C20 N5 C19 111.7(5) . .
C18 N5 Cu1 108.3(4) . .
C20 N5 Cu1 106.5(4) . .
C19 N5 Cu1 108.3(4) . .
C16 N4 C17 109.5(5) . .
C16 N4 C15 108.0(5) . .
C17 N4 C15 110.0(5) . .
C16 N4 Cu1 101.2(4) . .
C17 N4 Cu1 108.3(4) . .
C15 N4 Cu1 119.3(4) . .
N5 C18 C17 108.6(5) . .
N5 C20 C21 108.0(5) . .
N6 C21 C20 110.0(5) . .
N4 C17 C18 109.8(5) . .
C29 C24 C25 117.9(6) . .
C29 C24 C23 122.1(5) . .
C25 C24 C23 119.9(6) . .
C26 C25 C24 121.7(6) . .
C24 C29 C28 121.1(6) . .
C25 C26 C27 119.8(6) . .
C29 C28 C27 120.9(6) . .
N1 C30 C27 116.6(5) . .
C31 O1 Cu2 126.3(5) . .
O2 C31 O1 126.7(6) . .
O2 C31 C32 120.7(6) . .
O1 C31 C32 112.5(7) . .
C32 C33 C34 120.3(5) . .
C36 C37 C32 119.8(7) . .
C35 C34 C33 120.2(6) . .
C33 C32 C37 119.6(6) . .
C33 C32 C31 123.5(6) . .
C37 C32 C31 116.9(7) . .
C34 C35 C36 120.1(5) . .
C34 C35 C38 119.3(5) . 2_656
C36 C35 C38 120.5(5) . 2_656
C37 C36 C35 119.9(6) . .
C38 O3 Cu1 136.1(4) . .
O4 C38 O3 125.5(5) . .
O4 C38 C35 121.3(5) . 2_656
O3 C38 C35 113.2(5) . 2_656
N2B C3B C2B 110.4(6) . .
C3B C2B N1B 108.0(6) . .
N2B C5B C6B 107.9(5) . .
C5B C6B N3B 108.6(7) . .
C1B N1B C30B 107.3(6) . .
C1B N1B C2B 107.0(5) . .
C30B N1B C2B 110.2(6) . .
C1B N1B Cu1B 105.3(5) . .
C30B N1B Cu1B 119.1(4) . .
C2B N1B Cu1B 107.3(5) . .
C3B N2B C4B 110.0(7) . .
C3B N2B C5B 113.2(6) . .
C4B N2B C5B 109.9(7) . .
C3B N2B Cu1B 106.6(4) . .
C4B N2B Cu1B 107.7(4) . .
C5B N2B Cu1B 109.3(5) . .
C8B N3B C7B 107.8(8) . .
C8B N3B C6B 110.8(7) . .
C7B N3B C6B 107.6(6) . .
C8B N3B Cu1B 116.8(4) . .
C7B N3B Cu1B 107.4(6) . .
C6B N3B Cu1B 106.2(6) . .
C10B C9B C14B 118.0(6) . .
C10B C9B C8B 122.1(6) . .
C14B C9B C8B 119.9(6) . .
C13B C12B C11B 117.4(6) . .
C13B C12B C15B 119.8(6) . .
C11B C12B C15B 122.6(5) . .
C14B C13B C12B 121.3(7) . .
C13B C14B C9B 120.9(6) . .
C11B C10B C9B 120.5(6) . .
C10B C11B C12B 121.8(6) . .
N4B C15B C12B 114.6(5) . .
C21B N6B C23B 110.6(6) . .
C21B N6B C22B 109.2(5) . .
C23B N6B C22B 106.6(5) . .
C21B N6B Cu2B 108.0(4) . .
C23B N6B Cu2B 117.5(4) . .
C22B N6B Cu2B 104.5(5) . .
C18B N5B C19B 111.1(5) . .
C18B N5B C20B 113.6(5) . .
C19B N5B C20B 110.0(6) . .
C18B N5B Cu2B 109.4(5) . .
C19B N5B Cu2B 106.1(4) . .
C20B N5B Cu2B 106.1(4) . .
C16B N4B C15B 107.9(6) . .
C16B N4B C17B 108.3(5) . .
C15B N4B C17B 111.6(5) . .
C16B N4B Cu2B 104.5(4) . .
C15B N4B Cu2B 117.0(4) . .
C17B N4B Cu2B 107.0(5) . .
N4B C17B C18B 109.3(6) . .
N6B C21B C20B 108.9(6) . .
N5B C20B C21B 109.3(5) . .
N6B C23B C24B 115.1(5) . .
C26B C25B C24B 121.1(6) . .
C26B C27B C28B 118.0(7) . .
C26B C27B C30B 120.9(6) . .
C28B C27B C30B 121.0(6) . .
C29B C24B C25B 118.0(6) . .
C29B C24B C23B 120.6(6) . .
C25B C24B C23B 121.2(6) . .
C29B C28B C27B 121.1(6) . .
C25B C26B C27B 120.8(6) . .
C28B C29B C24B 121.0(6) . .
N1B C30B C27B 116.1(6) . .
C31B O1B Cu2B 118.7(4) . .
O2B C31B O1B 124.0(5) . .
O2B C31B C32B 120.8(5) . .
O1B C31B C32B 115.2(5) . .
C37B C32B C33B 119.6(5) . .
C37B C32B C31B 122.4(5) . .
C33B C32B C31B 117.9(5) . .
C37B C36B C35B 121.1(6) . .
C34B C33B C32B 120.5(5) . .
C36B C35B C34B 118.9(5) . .
C36B C35B C38B 122.9(6) . 2_655
C34B C35B C38B 118.2(5) . 2_655
C36B C37B C32B 120.0(5) . .
C33B C34B C35B 119.7(5) . .
C38B O3B Cu1B 112.0(4) . .
F2A C1A F1A 103.9(8) . .
F2A C1A F3A 106.7(7) . .
F1A C1A F3A 109.3(7) . .
F2A C1A S1A 111.8(5) . .
F1A C1A S1A 113.0(6) . .
F3A C1A S1A 111.8(6) . .
N5B C18B C17B 107.9(5) . .
N6 C23 C24 116.0(5) . .
N3B C8B C9B 115.2(6) . .
O4B C38B O3B 124.5(6) . .
O4B C38B C35B 119.9(6) . 2_655
O3B C38B C35B 115.6(5) . 2_655
O2R S1R O1R 145(2) . .
O2R S1R O3R 117(2) . .
O1R S1R O3R 97(3) . .
O2R S1R C1R 86.1(15) . .
O1R S1R C1R 91.0(15) . .
O3R S1R C1R 78.3(17) . .
F2R C1R F1R 107.1(17) . .
F2R C1R F3R 115(2) . .
F1R C1R F3R 104.5(16) . .
F2R C1R S1R 105.7(15) . .
F1R C1R S1R 114.3(15) . .
F3R C1R S1R 110.3(15) . .
O3R' S1R' O1R' 141.7(17) . .
O3R' S1R' O2R' 115.2(13) . .
O1R' S1R' O2R' 97.0(17) . .
O3R' S1R' C1R' 67.8(19) . .
O1R' S1R' C1R' 107(2) . .
O2R' S1R' C1R' 71.2(13) . .
F1R' C1R' F2R' 113(3) . .
F1R' C1R' F3R' 116.3(19) . .
F2R' C1R' F3R' 81(3) . .
F1R' C1R' S1R' 142(4) . .
F2R' C1R' S1R' 95(3) . .
F3R' C1R' S1R' 91(3) . .
O3T S1T O1T 118.1(14) . .
O3T S1T O2T 123.7(13) . .
O1T S1T O2T 107.6(15) . .
O3T S1T C1T 102.9(9) . .
O1T S1T C1T 96.6(9) . .
O2T S1T C1T 102.5(11) . .
O2T' S1T' O1T' 110.5(12) . .
O2T' S1T' O3T' 116.4(11) . .
O1T' S1T' O3T' 115.1(11) . .
O2T' S1T' C1T 108.5(8) . .
O1T' S1T' C1T 100.8(9) . .
O3T' S1T' C1T 103.8(9) . .
F3T C1T F2T' 62(3) . .
F3T C1T F1T 125(2) . .
F2T' C1T F1T 119.2(12) . .
F3T C1T F3T' 94(2) . .
F2T' C1T F3T' 106.5(11) . .
F1T C1T F3T' 30.5(7) . .
F3T C1T F1T' 49(3) . .
F2T' C1T F1T' 108.2(15) . .
F1T C1T F1T' 115.0(14) . .
F3T' C1T F1T' 97.3(13) . .
F3T C1T F2T 109(3) . .
F2T' C1T F2T 46.5(12) . .
F1T C1T F2T 95.2(14) . .
F3T' C1T F2T 106.6(11) . .
F1T' C1T F2T 149.1(14) . .
F3T C1T S1T' 145.8(14) . .
F2T' C1T S1T' 117.1(15) . .
F1T C1T S1T' 86.6(11) . .
F3T' C1T S1T' 116.5(10) . .
F1T' C1T S1T' 109.3(8) . .
F2T C1T S1T' 77.5(12) . .
F3T C1T S1T 118.6(15) . .
F2T' C1T S1T 118.0(12) . .
F1T C1T S1T 107.8(11) . .
F3T' C1T S1T 132.9(10) . .
F1T' C1T S1T 83.3(7) . .
F2T C1T S1T 94.0(12) . .
S1T' C1T S1T 28.2(3) . .
N1U C2U C3U 175.4(19) . .
N1Y C1Y C2Y 168(2) . .
N1M C1M C1MA 173(5) . .
N1M C1M C1M 164(6) . 2_665
C1MA C1M C1M 10(3) . 2_665
C1M C1MA C1M 101(10) 2_665 .
N1P C1P C2P 169(3) . .
N1I C1I C2I 121(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.904(4) .
Cu1 N5 2.017(5) .
Cu1 N4 2.060(5) .
Cu1 N6 2.061(5) .
Cu2 O1 1.911(4) .
Cu2 N2 2.003(5) .
Cu2 N1 2.092(5) .
Cu2 N3 2.102(5) .
Cu1B O3B 1.928(4) .
Cu1B N2B 2.009(5) .
Cu1B N1B 2.098(6) .
Cu1B N3B 2.115(8) .
Cu2B O1B 1.923(4) .
Cu2B N5B 2.000(5) .
Cu2B N6B 2.075(6) .
Cu2B N4B 2.076(6) .
S1A O2A 1.418(6) .
S1A O3A 1.435(7) .
S1A O1A 1.440(7) .
S1A C1A 1.782(8) .
C27 C28 1.403(9) .
C27 C26 1.411(9) .
C27 C30 1.512(9) .
C1 N1 1.498(9) .
N2 C3 1.482(7) .
N2 C4 1.500(8) .
N2 C5 1.501(8) .
N1 C2 1.498(8) .
N1 C30 1.504(8) .
N3 C8 1.472(8) .
N3 C7 1.504(9) .
N3 C6 1.524(9) .
C2 C3 1.535(10) .
C5 C6 1.517(9) .
C9 C14 1.400(9) .
C9 C10 1.410(8) .
C9 C8 1.520(9) .
C11 C10 1.387(8) .
C11 C12 1.393(8) .
C12 C13 1.397(9) .
C12 C15 1.530(9) .
C13 C14 1.406(10) .
C15 N4 1.520(8) .
S1SB O2SB 1.449(11) .
S1SB O3SB 1.462(11) .
S1SB O1SB 1.536(11) .
S1SB C1SB 1.699(15) .
C1SB F3SB 1.324(14) .
C1SB F2SB 1.325(15) .
C1SB F1SB 1.39(2) .
S1SX O1SX 1.08(3) .
S1SX O2SX 1.54(3) .
S1SX O3SX 1.73(2) .
S1SX C1SX 1.93(3) .
C1SX F1SX 1.23(4) .
C1SX F3SX 1.31(4) .
C1SX F2SX 1.41(5) .
N6 C23 1.497(9) .
N6 C22 1.499(9) .
N6 C21 1.498(7) .
N5 C18 1.492(9) .
N5 C20 1.493(8) .
N5 C19 1.496(8) .
N4 C16 1.490(8) .
N4 C17 1.495(8) .
C18 C17 1.520(9) .
C20 C21 1.537(10) .
C24 C29 1.396(9) .
C24 C25 1.411(8) .
C24 C23 1.515(9) .
C25 C26 1.400(9) .
C29 C28 1.401(10) .
O1 C31 1.310(9) .
O2 C31 1.222(10) .
C31 C32 1.524(9) .
C33 C32 1.396(10) .
C33 C34 1.409(8) .
C37 C36 1.405(9) .
C37 C32 1.417(9) .
C34 C35 1.389(8) .
C35 C36 1.412(9) .
C35 C38 1.524(7) 2_656
O3 C38 1.311(6) .
C38 O4 1.232(7) .
C38 C35 1.524(7) 2_656
C1B N1B 1.490(9) .
C3B N2B 1.471(11) .
C3B C2B 1.516(13) .
C2B N1B 1.532(8) .
C5B N2B 1.487(11) .
C5B C6B 1.524(14) .
C4B N2B 1.482(10) .
C6B N3B 1.525(10) .
N1B C30B 1.489(10) .
N3B C8B 1.491(11) .
N3B C7B 1.506(11) .
C9B C10B 1.397(9) .
C9B C14B 1.420(11) .
C9B C8B 1.516(10) .
C12B C13B 1.399(9) .
C12B C11B 1.409(9) .
C12B C15B 1.506(9) .
C13B C14B 1.383(11) .
C10B C11B 1.388(9) .
C15B N4B 1.501(10) .
N6B C21B 1.495(8) .
N6B C23B 1.500(9) .
N6B C22B 1.501(8) .
N5B C18B 1.475(10) .
N5B C19B 1.501(9) .
N5B C20B 1.505(10) .
N4B C16B 1.486(9) .
N4B C17B 1.510(8) .
C17B C18B 1.523(12) .
C21B C20B 1.527(11) .
C23B C24B 1.525(10) .
C25B C26B 1.384(10) .
C25B C24B 1.416(9) .
C27B C26B 1.408(9) .
C27B C28B 1.413(10) .
C27B C30B 1.511(10) .
C24B C29B 1.402(10) .
C28B C29B 1.383(10) .
O1B C31B 1.305(7) .
O2B C31B 1.229(7) .
C31B C32B 1.500(7) .
C32B C37B 1.394(8) .
C32B C33B 1.397(7) .
C36B C37B 1.383(8) .
C36B C35B 1.391(8) .
C33B C34B 1.388(8) .
C35B C34B 1.416(9) .
C35B C38B 1.508(8) 2_655
O3B C38B 1.295(8) .
C1A F2A 1.319(10) .
C1A F1A 1.332(11) .
C1A F3A 1.345(9) .
O4B C38B 1.218(8) .
C38B C35B 1.508(8) 2_655
S1R O2R 1.40(3) .
S1R O1R 1.41(3) .
S1R O3R 1.42(3) .
S1R C1R 2.01(3) .
C1R F2R 1.33(3) .
C1R F1R 1.354(17) .
C1R F3R 1.38(2) .
S1R' O3R' 1.36(2) .
S1R' O1R' 1.38(2) .
S1R' O2R' 1.49(2) .
S1R' C1R' 2.15(5) .
C1R' F1R' 1.30(7) .
C1R' F2R' 1.64(6) .
C1R' F3R' 1.71(7) .
S1T O3T 1.39(2) .
S1T O1T 1.391(18) .
S1T O2T 1.556(18) .
S1T C1T 1.888(14) .
S1T' O2T' 1.483(17) .
S1T' O1T' 1.492(15) .
S1T' O3T' 1.52(2) .
S1T' C1T 1.678(17) .
C1T F3T 1.09(2) .
C1T F2T' 1.303(19) .
C1T F1T 1.38(2) .
C1T F3T' 1.390(16) .
C1T F1T' 1.486(19) .
C1T F2T 1.61(3) .
N1U C2U 1.17(3) .
C2U C3U 1.56(3) .
N1Y C1Y 1.18(2) .
C1Y C2Y 1.59(3) .
C1M N1M 1.28(7) .
C1M C1MA 1.49(5) .
C1M C1M 1.57(15) 2_665
C1MA C1M 0.29(10) 2_665
N1P C1P 1.32(7) .
C2P C1P 1.64(7) .
C1I N1I 1.179(10) .
C1I C2I 1.542(10) .
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_4
O1 Cu2 N2 C3 -72.3(12) . .
N1 Cu2 N2 C3 26.2(4) . .
N3 Cu2 N2 C3 -140.5(4) . .
O1 Cu2 N2 C4 167.9(10) . .
N1 Cu2 N2 C4 -93.7(4) . .
N3 Cu2 N2 C4 99.7(4) . .
O1 Cu2 N2 C5 46.7(13) . .
N1 Cu2 N2 C5 145.1(4) . .
N3 Cu2 N2 C5 -21.5(4) . .
O1 Cu2 N1 C2 171.6(4) . .
N2 Cu2 N1 C2 1.6(4) . .
N3 Cu2 N1 C2 57.4(9) . .
O1 Cu2 N1 C1 57.2(4) . .
N2 Cu2 N1 C1 -112.9(4) . .
N3 Cu2 N1 C1 -57.0(9) . .
O1 Cu2 N1 C30 -62.0(5) . .
N2 Cu2 N1 C30 128.0(5) . .
N3 Cu2 N1 C30 -176.1(7) . .
O1 Cu2 N3 C8 58.2(5) . .
N2 Cu2 N3 C8 -131.1(5) . .
N1 Cu2 N3 C8 173.1(7) . .
O1 Cu2 N3 C7 -62.0(4) . .
N2 Cu2 N3 C7 108.7(4) . .
N1 Cu2 N3 C7 52.9(9) . .
O1 Cu2 N3 C6 -176.2(4) . .
N2 Cu2 N3 C6 -5.5(4) . .
N1 Cu2 N3 C6 -61.4(9) . .
C1 N1 C2 C3 80.5(6) . .
C30 N1 C2 C3 -160.4(5) . .
Cu2 N1 C2 C3 -28.4(6) . .
C4 N2 C3 C2 71.3(6) . .
C5 N2 C3 C2 -166.0(5) . .
Cu2 N2 C3 C2 -49.0(6) . .
N1 C2 C3 N2 52.0(7) . .
C3 N2 C5 C6 161.0(5) . .
C4 N2 C5 C6 -76.5(6) . .
Cu2 N2 C5 C6 45.0(6) . .
N2 C5 C6 N3 -51.3(7) . .
C8 N3 C6 C5 161.6(5) . .
C7 N3 C6 C5 -79.8(6) . .
Cu2 N3 C6 C5 31.6(5) . .
C12 C11 C10 C9 1.0(9) . .
C14 C9 C10 C11 0.2(9) . .
C8 C9 C10 C11 -176.5(6) . .
C10 C11 C12 C13 -1.7(9) . .
C10 C11 C12 C15 175.5(5) . .
C11 C12 C13 C14 1.4(10) . .
C15 C12 C13 C14 -175.9(6) . .
C7 N3 C8 C9 -178.3(5) . .
C6 N3 C8 C9 -59.8(7) . .
Cu2 N3 C8 C9 63.6(7) . .
C14 C9 C8 N3 131.7(7) . .
C10 C9 C8 N3 -51.8(9) . .
C10 C9 C14 C13 -0.5(11) . .
C8 C9 C14 C13 176.2(7) . .
C12 C13 C14 C9 -0.2(11) . .
C11 C12 C15 N4 55.0(8) . .
C13 C12 C15 N4 -127.8(6) . .
O2SB S1SB C1SB F3SB -64.6(13) . .
O3SB S1SB C1SB F3SB 58.5(13) . .
O1SB S1SB C1SB F3SB 179.4(10) . .
O2SB S1SB C1SB F2SB 55.3(11) . .
O3SB S1SB C1SB F2SB 178.4(9) . .
O1SB S1SB C1SB F2SB -60.7(11) . .
O2SB S1SB C1SB F1SB 174.0(14) . .
O3SB S1SB C1SB F1SB -63.0(15) . .
O1SB S1SB C1SB F1SB 57.9(15) . .
O1SX S1SX C1SX F1SX -164(3) . .
O2SX S1SX C1SX F1SX 49(4) . .
O3SX S1SX C1SX F1SX -49(3) . .
O1SX S1SX C1SX F3SX 65(4) . .
O2SX S1SX C1SX F3SX -82(3) . .
O3SX S1SX C1SX F3SX -180(3) . .
O1SX S1SX C1SX F2SX -46(3) . .
O2SX S1SX C1SX F2SX 167(3) . .
O3SX S1SX C1SX F2SX 69(2) . .
O3 Cu1 N6 C23 36.2(5) . .
N5 Cu1 N6 C23 -130.6(5) . .
N4 Cu1 N6 C23 165.0(6) . .
O3 Cu1 N6 C22 -81.8(4) . .
N5 Cu1 N6 C22 111.4(4) . .
N4 Cu1 N6 C22 47.0(8) . .
O3 Cu1 N6 C21 162.6(4) . .
N5 Cu1 N6 C21 -4.2(4) . .
N4 Cu1 N6 C21 -68.6(8) . .
O3 Cu1 N5 C18 115.4(9) . .
N4 Cu1 N5 C18 18.8(4) . .
N6 Cu1 N5 C18 -143.8(4) . .
O3 Cu1 N5 C20 -123.7(9) . .
N4 Cu1 N5 C20 139.8(4) . .
N6 Cu1 N5 C20 -22.8(4) . .
O3 Cu1 N5 C19 -3.4(12) . .
N4 Cu1 N5 C19 -100.0(4) . .
N6 Cu1 N5 C19 97.4(4) . .
C12 C15 N4 C16 179.5(5) . .
C12 C15 N4 C17 60.1(6) . .
C12 C15 N4 Cu1 -65.9(6) . .
O3 Cu1 N4 C16 85.7(4) . .
N5 Cu1 N4 C16 -107.7(4) . .
N6 Cu1 N4 C16 -43.1(8) . .
O3 Cu1 N4 C17 -159.2(4) . .
N5 Cu1 N4 C17 7.4(4) . .
N6 Cu1 N4 C17 72.0(8) . .
O3 Cu1 N4 C15 -32.5(4) . .
N5 Cu1 N4 C15 134.2(4) . .
N6 Cu1 N4 C15 -161.3(5) . .
C20 N5 C18 C17 -158.6(5) . .
C19 N5 C18 C17 76.6(6) . .
Cu1 N5 C18 C17 -41.3(6) . .
C18 N5 C20 C21 163.3(5) . .
C19 N5 C20 C21 -73.1(6) . .
Cu1 N5 C20 C21 45.0(6) . .
C23 N6 C21 C20 161.5(5) . .
C22 N6 C21 C20 -79.6(7) . .
Cu1 N6 C21 C20 30.2(6) . .
N5 C20 C21 N6 -50.9(7) . .
C16 N4 C17 C18 77.4(6) . .
C15 N4 C17 C18 -164.1(5) . .
Cu1 N4 C17 C18 -32.1(6) . .
N5 C18 C17 N4 49.0(7) . .
C29 C24 C25 C26 -0.6(10) . .
C23 C24 C25 C26 -176.0(6) . .
C25 C24 C29 C28 -0.6(10) . .
C23 C24 C29 C28 174.7(6) . .
C24 C25 C26 C27 1.5(10) . .
C28 C27 C26 C25 -1.0(10) . .
C30 C27 C26 C25 175.2(6) . .
C24 C29 C28 C27 1.1(11) . .
C26 C27 C28 C29 -0.2(10) . .
C30 C27 C28 C29 -176.3(6) . .
C2 N1 C30 C27 58.8(7) . .
C1 N1 C30 C27 178.3(5) . .
Cu2 N1 C30 C27 -66.5(6) . .
C28 C27 C30 N1 -95.5(7) . .
C26 C27 C30 N1 88.4(7) . .
N2 Cu2 O1 C31 -158.4(10) . .
N1 Cu2 O1 C31 104.1(6) . .
N3 Cu2 O1 C31 -90.6(6) . .
Cu2 O1 C31 O2 -17.4(11) . .
Cu2 O1 C31 C32 158.8(4) . .
C32 C33 C34 C35 0.7(10) . .
C34 C33 C32 C37 -3.9(11) . .
C34 C33 C32 C31 176.7(6) . .
C36 C37 C32 C33 4.1(12) . .
C36 C37 C32 C31 -176.4(8) . .
O2 C31 C32 C33 -178.5(7) . .
O1 C31 C32 C33 5.0(10) . .
O2 C31 C32 C37 2.1(11) . .
O1 C31 C32 C37 -174.4(7) . .
C33 C34 C35 C36 2.3(10) . .
C33 C34 C35 C38 -174.3(6) . 2_656
C32 C37 C36 C35 -1.1(13) . .
C34 C35 C36 C37 -2.1(12) . .
C38 C35 C36 C37 174.5(7) 2_656 .
N5 Cu1 O3 C38 -158.2(8) . .
N4 Cu1 O3 C38 -62.9(6) . .
N6 Cu1 O3 C38 102.1(6) . .
Cu1 O3 C38 O4 -23.7(10) . .
Cu1 O3 C38 C35 153.8(4) . 2_656
N2B C3B C2B N1B -51.0(8) . .
N2B C5B C6B N3B 53.2(9) . .
C3B C2B N1B C1B -84.3(8) . .
C3B C2B N1B C30B 159.3(6) . .
C3B C2B N1B Cu1B 28.2(6) . .
O3B Cu1B N1B C1B -81.6(4) . .
N2B Cu1B N1B C1B 111.0(4) . .
N3B Cu1B N1B C1B 54.4(10) . .
O3B Cu1B N1B C30B 38.7(5) . .
N2B Cu1B N1B C30B -128.7(5) . .
N3B Cu1B N1B C30B 174.7(7) . .
O3B Cu1B N1B C2B 164.6(4) . .
N2B Cu1B N1B C2B -2.8(4) . .
N3B Cu1B N1B C2B -59.3(10) . .
C2B C3B N2B C4B -69.0(8) . .
C2B C3B N2B C5B 167.7(6) . .
C2B C3B N2B Cu1B 47.5(7) . .
C6B C5B N2B C3B -162.4(7) . .
C6B C5B N2B C4B 74.2(9) . .
C6B C5B N2B Cu1B -43.8(8) . .
O3B Cu1B N2B C3B -112.3(11) . .
N1B Cu1B N2B C3B -23.9(5) . .
N3B Cu1B N2B C3B 141.3(5) . .
O3B Cu1B N2B C4B 5.8(16) . .
N1B Cu1B N2B C4B 94.1(6) . .
N3B Cu1B N2B C4B -100.6(6) . .
O3B Cu1B N2B C5B 125.1(11) . .
N1B Cu1B N2B C5B -146.5(5) . .
N3B Cu1B N2B C5B 18.7(5) . .
C5B C6B N3B C8B -163.5(6) . .
C5B C6B N3B C7B 78.9(9) . .
C5B C6B N3B Cu1B -35.8(7) . .
O3B Cu1B N3B C8B -33.9(6) . .
N2B Cu1B N3B C8B 133.8(6) . .
N1B Cu1B N3B C8B -169.5(7) . .
O3B Cu1B N3B C7B 87.2(6) . .
N2B Cu1B N3B C7B -105.1(6) . .
N1B Cu1B N3B C7B -48.4(11) . .
O3B Cu1B N3B C6B -158.0(4) . .
N2B Cu1B N3B C6B 9.8(5) . .
N1B Cu1B N3B C6B 66.4(10) . .
C11B C12B C13B C14B 2.4(11) . .
C15B C12B C13B C14B 177.9(7) . .
C12B C13B C14B C9B -2.2(12) . .
C10B C9B C14B C13B 0.6(11) . .
C8B C9B C14B C13B -177.4(7) . .
C14B C9B C10B C11B 0.8(10) . .
C8B C9B C10B C11B 178.7(7) . .
C9B C10B C11B C12B -0.5(10) . .
C13B C12B C11B C10B -1.1(10) . .
C15B C12B C11B C10B -176.4(6) . .
C13B C12B C15B N4B 102.7(7) . .
C11B C12B C15B N4B -82.0(8) . .
O1B Cu2B N6B C21B -162.4(4) . .
N5B Cu2B N6B C21B 3.8(4) . .
N4B Cu2B N6B C21B 64.6(8) . .
O1B Cu2B N6B C23B -36.5(4) . .
N5B Cu2B N6B C23B 129.7(5) . .
N4B Cu2B N6B C23B -169.5(6) . .
O1B Cu2B N6B C22B 81.4(4) . .
N5B Cu2B N6B C22B -112.4(4) . .
N4B Cu2B N6B C22B -51.6(8) . .
O1B Cu2B N5B C18B -118.1(10) . .
N6B Cu2B N5B C18B 145.7(4) . .
N4B Cu2B N5B C18B -18.8(4) . .
O1B Cu2B N5B C19B 1.9(13) . .
N6B Cu2B N5B C19B -94.3(5) . .
N4B Cu2B N5B C19B 101.3(5) . .
O1B Cu2B N5B C20B 118.9(9) . .
N6B Cu2B N5B C20B 22.7(4) . .
N4B Cu2B N5B C20B -141.7(4) . .
C12B C15B N4B C16B -174.2(5) . .
C12B C15B N4B C17B -55.4(7) . .
C12B C15B N4B Cu2B 68.3(6) . .
O1B Cu2B N4B C16B -87.8(4) . .
N5B Cu2B N4B C16B 105.9(5) . .
N6B Cu2B N4B C16B 45.0(9) . .
O1B Cu2B N4B C15B 31.5(4) . .
N5B Cu2B N4B C15B -134.8(4) . .
N6B Cu2B N4B C15B 164.3(6) . .
O1B Cu2B N4B C17B 157.5(4) . .
N5B Cu2B N4B C17B -8.7(4) . .
N6B Cu2B N4B C17B -69.7(8) . .
C16B N4B C17B C18B -78.2(7) . .
C15B N4B C17B C18B 163.1(5) . .
Cu2B N4B C17B C18B 33.9(6) . .
C23B N6B C21B C20B -159.4(5) . .
C22B N6B C21B C20B 83.6(7) . .
Cu2B N6B C21B C20B -29.5(6) . .
C18B N5B C20B C21B -165.8(6) . .
C19B N5B C20B C21B 68.9(6) . .
Cu2B N5B C20B C21B -45.5(6) . .
N6B C21B C20B N5B 50.5(7) . .
C21B N6B C23B C24B 63.2(7) . .
C22B N6B C23B C24B -178.1(5) . .
Cu2B N6B C23B C24B -61.4(7) . .
C26B C25B C24B C29B 0.0(9) . .
C26B C25B C24B C23B 174.8(6) . .
N6B C23B C24B C29B -97.9(7) . .
N6B C23B C24B C25B 87.4(7) . .
C26B C27B C28B C29B -0.2(10) . .
C30B C27B C28B C29B 175.5(7) . .
C24B C25B C26B C27B 0.2(10) . .
C28B C27B C26B C25B -0.1(10) . .
C30B C27B C26B C25B -175.8(6) . .
C27B C28B C29B C24B 0.4(11) . .
C25B C24B C29B C28B -0.3(10) . .
C23B C24B C29B C28B -175.2(6) . .
C1B N1B C30B C27B -178.3(6) . .
C2B N1B C30B C27B -62.1(8) . .
Cu1B N1B C30B C27B 62.4(7) . .
C26B C27B C30B N1B -87.1(8) . .
C28B C27B C30B N1B 97.3(8) . .
N5B Cu2B O1B C31B 178.5(9) . .
N6B Cu2B O1B C31B -86.4(4) . .
N4B Cu2B O1B C31B 80.5(4) . .
Cu2B O1B C31B O2B -2.0(8) . .
Cu2B O1B C31B C32B 179.0(4) . .
O2B C31B C32B C37B -159.0(6) . .
O1B C31B C32B C37B 20.0(8) . .
O2B C31B C32B C33B 20.1(8) . .
O1B C31B C32B C33B -160.8(5) . .
C37B C32B C33B C34B 2.2(9) . .
C31B C32B C33B C34B -177.0(6) . .
C37B C36B C35B C34B 0.5(10) . .
C37B C36B C35B C38B -179.4(7) . 2_655
C35B C36B C37B C32B 1.6(11) . .
C33B C32B C37B C36B -2.9(10) . .
C31B C32B C37B C36B 176.2(6) . .
C32B C33B C34B C35B -0.1(9) . .
C36B C35B C34B C33B -1.2(9) . .
C38B C35B C34B C33B 178.7(6) 2_655 .
N2B Cu1B O3B C38B 179.7(11) . .
N1B Cu1B O3B C38B 92.3(5) . .
N3B Cu1B O3B C38B -75.4(5) . .
O2A S1A C1A F2A -179.3(6) . .
O3A S1A C1A F2A 61.8(8) . .
O1A S1A C1A F2A -59.5(8) . .
O2A S1A C1A F1A -62.5(8) . .
O3A S1A C1A F1A 178.6(8) . .
O1A S1A C1A F1A 57.3(8) . .
O2A S1A C1A F3A 61.2(7) . .
O3A S1A C1A F3A -57.7(8) . .
O1A S1A C1A F3A -179.0(7) . .
C19B N5B C18B C17B -74.6(7) . .
C20B N5B C18B C17B 160.7(5) . .
Cu2B N5B C18B C17B 42.3(6) . .
N4B C17B C18B N5B -50.8(7) . .
C22 N6 C23 C24 172.7(5) . .
C21 N6 C23 C24 -66.9(6) . .
Cu1 N6 C23 C24 58.0(6) . .
C29 C24 C23 N6 101.6(7) . .
C25 C24 C23 N6 -83.2(7) . .
C7B N3B C8B C9B 174.6(7) . .
C6B N3B C8B C9B 57.2(8) . .
Cu1B N3B C8B C9B -64.5(8) . .
C10B C9B C8B N3B 77.9(9) . .
C14B C9B C8B N3B -104.2(8) . .
Cu1B O3B C38B O4B -3.1(9) . .
Cu1B O3B C38B C35B 179.0(4) . 2_655
O2R S1R C1R F2R 43.8(18) . .
O1R S1R C1R F2R -171(2) . .
O3R S1R C1R F2R -75(2) . .
O2R S1R C1R F1R 161(2) . .
O1R S1R C1R F1R -54(2) . .
O3R S1R C1R F1R 43(2) . .
O2R S1R C1R F3R -81(2) . .
O1R S1R C1R F3R 64(2) . .
O3R S1R C1R F3R 160(3) . .
O3R' S1R' C1R' F1R' 50(4) . .
O1R' S1R' C1R' F1R' -171(4) . .
O2R' S1R' C1R' F1R' -79(4) . .
O3R' S1R' C1R' F2R' -90(2) . .
O1R' S1R' C1R' F2R' 49(3) . .
O2R' S1R' C1R' F2R' 141(3) . .
O3R' S1R' C1R' F3R' -172(3) . .
O1R' S1R' C1R' F3R' -32(2) . .
O2R' S1R' C1R' F3R' 59.6(18) . .
O2T' S1T' C1T F3T -104(6) . .
O1T' S1T' C1T F3T 140(6) . .
O3T' S1T' C1T F3T 21(6) . .
O2T' S1T' C1T F2T' 176.6(13) . .
O1T' S1T' C1T F2T' 60.5(14) . .
O3T' S1T' C1T F2T' -58.9(14) . .
O2T' S1T' C1T F1T 55.3(13) . .
O1T' S1T' C1T F1T -60.8(13) . .
O3T' S1T' C1T F1T 179.8(12) . .
O2T' S1T' C1T F3T' 48.9(14) . .
O1T' S1T' C1T F3T' -67.1(14) . .
O3T' S1T' C1T F3T' 173.4(12) . .
O2T' S1T' C1T F1T' -60.0(12) . .
O1T' S1T' C1T F1T' -176.1(11) . .
O3T' S1T' C1T F1T' 64.5(12) . .
O2T' S1T' C1T F2T 151.4(12) . .
O1T' S1T' C1T F2T 35.4(13) . .
O3T' S1T' C1T F2T -84.1(13) . .
O2T' S1T' C1T S1T -84.1(9) . .
O1T' S1T' C1T S1T 159.8(10) . .
O3T' S1T' C1T S1T 40.4(9) . .
O3T S1T C1T F3T 44(4) . .
O1T S1T C1T F3T -77(4) . .
O2T S1T C1T F3T 173(4) . .
O3T S1T C1T F2T' -28.2(19) . .
O1T S1T C1T F2T' -149.0(19) . .
O2T S1T C1T F2T' 101.2(18) . .
O3T S1T C1T F1T -166.9(14) . .
O1T S1T C1T F1T 72.2(18) . .
O2T S1T C1T F1T -37.5(16) . .
O3T S1T C1T F3T' 172.8(17) . .
O1T S1T C1T F3T' 52(2) . .
O2T S1T C1T F3T' -57.9(19) . .
O3T S1T C1T F1T' 78.9(11) . .
O1T S1T C1T F1T' -41.9(14) . .
O2T S1T C1T F1T' -151.7(11) . .
O3T S1T C1T F2T -70.1(14) . .
O1T S1T C1T F2T 169.0(16) . .
O2T S1T C1T F2T 59.3(14) . .
O3T S1T C1T S1T' -123.9(10) . .
O1T S1T C1T S1T' 115.2(14) . .
O2T S1T C1T S1T' 5.5(10) . .
N1M C1M C1MA C1M -43(33) . 2_665
