#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:45:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179346 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/43/4324336.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_4324336
loop_
_publ_author_name
'Ahmed A. Mohamed'
'Simone Ricci'
'Alfredo Burini'
'Rossana Galassi'
'Carlo Santini'
'Gina M. Chiarella'
'Doris Y. Melgarejo'
'John P. Fackler'
_publ_section_title
;
 Halide and Nitrite Recognizing Hexanuclear Metallacycle Copper(II)
 Pyrazolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1014
_journal_page_last               1020
_journal_paper_doi               10.1021/ic1016824
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'C30 H12 Br Cu6 F36 N12 O6, C16 H36 N, C6.16 H14, C6 H14 '
_chemical_formula_sum            'C58.16 H76 Br Cu6 F36 N13 O6'
_chemical_formula_weight         2198.42
_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                93.053(2)
_cell_angle_beta                 99.173(2)
_cell_angle_gamma                91.543(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6182(17)
_cell_length_b                   12.7454(17)
_cell_length_c                   25.807(4)
_cell_measurement_reflns_used    6488
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.25
_cell_volume                     4088.9(10)
_computing_cell_refinement       'APEX-II (BRUKER-NONIUS, 2008)'
_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2008)'
_computing_data_reduction        'APEX-II (BRUKER-NONIUS, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXTL (Bruker 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32723
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.157
_exptl_absorpt_correction_T_max  0.6975
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       block
_exptl_crystal_F_000             2193.8
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         16461
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0479P)²+0.6424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                11210
_reflns_number_total             16461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1016824_si_001_2.cif
_cod_data_source_block           crown_Br
_cod_original_cell_volume        4088.8(10)
_cod_database_code               4324336
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
Br1 Br 0.5000 0.0000 0.5000 0.02712(15) Uani 1 2 d S . .
Br2 Br 0.5000 0.5000 0.0000 0.02848(15) Uani 1 2 d S . .
Cu1 Cu 0.43780(4) 0.12195(4) 0.401161(19) 0.02057(12) Uani 1 1 d . . .
Cu2 Cu 0.65949(4) 0.02608(4) 0.421507(18) 0.01885(12) Uani 1 1 d . . .
Cu3 Cu 0.71664(4) -0.10291(4) 0.518620(18) 0.01907(12) Uani 1 1 d . . .
F1 F 0.3025(2) 0.3491(2) 0.57934(10) 0.0453(7) Uani 1 1 d . . .
F2 F 0.1627(2) 0.3045(2) 0.52328(11) 0.0433(7) Uani 1 1 d . . .
F3 F 0.2220(2) 0.4652(2) 0.53228(12) 0.0506(8) Uani 1 1 d . . .
F4 F 0.4526(3) 0.4910(2) 0.37478(14) 0.0674(10) Uani 1 1 d . . .
F5 F 0.4609(2) 0.3325(2) 0.34460(11) 0.0519(8) Uani 1 1 d . . .
F6 F 0.5857(2) 0.3989(2) 0.40333(13) 0.0551(8) Uani 1 1 d . . .
F7 F 0.2312(2) -0.0622(2) 0.30202(11) 0.0481(8) Uani 1 1 d . . .
F8 F 0.2808(2) -0.0291(3) 0.22852(10) 0.0573(9) Uani 1 1 d . . .
F9 F 0.2818(2) 0.0939(2) 0.28870(10) 0.0457(7) Uani 1 1 d . . .
F10 F 0.76401(19) -0.0716(2) 0.32715(10) 0.0383(7) Uani 1 1 d . . .
F11 F 0.6871(2) -0.1580(2) 0.25708(9) 0.0377(7) Uani 1 1 d . . .
F12 F 0.6960(2) -0.2263(2) 0.33154(11) 0.0451(7) Uani 1 1 d . . .
F13 F 0.8326(2) 0.2001(2) 0.38765(10) 0.0434(7) Uani 1 1 d . . .
F14 F 0.9442(2) 0.2987(2) 0.44269(12) 0.0549(9) Uani 1 1 d . . .
F15 F 0.7746(2) 0.3087(2) 0.44191(12) 0.0462(7) Uani 1 1 d . . .
F16 F 0.9246(2) 0.0460(2) 0.63263(9) 0.0401(7) Uani 1 1 d . . .
F17 F 1.0654(2) 0.0327(2) 0.59598(10) 0.0426(7) Uani 1 1 d . . .
F18 F 0.9452(2) -0.0931(2) 0.58525(10) 0.0340(6) Uani 1 1 d . . .
O1 O 0.2962(2) 0.0755(2) 0.40857(10) 0.0204(6) Uani 1 1 d . . .
H1I H 0.2874 0.0100 0.4004 0.024 Uiso 1 1 d R . .
O2 O 0.5884(2) 0.1548(2) 0.40845(10) 0.0221(6) Uani 1 1 d . . .
H2I H 0.6074 0.1993 0.4342 0.027 Uiso 1 1 d R . .
O3 O 0.7032(2) -0.1088(2) 0.44358(10) 0.0215(6) Uani 1 1 d . . .
H3H H 0.6561 -0.1557 0.4301 0.026 Uiso 1 1 d R . .
N1 N 0.3387(3) 0.2481(3) 0.47295(13) 0.0213(8) Uani 1 1 d . . .
N2 N 0.4011(3) 0.2565(3) 0.43521(13) 0.0231(8) Uani 1 1 d . . .
N3 N 0.4653(3) 0.0093(3) 0.34824(13) 0.0223(8) Uani 1 1 d . . .
N4 N 0.5651(3) -0.0278(3) 0.35588(12) 0.0192(7) Uani 1 1 d . . .
N5 N 0.7823(3) 0.0836(2) 0.47422(12) 0.0188(7) Uani 1 1 d . . .
N6 N 0.8108(3) 0.0227(3) 0.51492(12) 0.0186(7) Uani 1 1 d . . .
C1 C 0.3199(3) 0.3469(3) 0.49015(16) 0.0254(10) Uani 1 1 d . . .
C2 C 0.3702(3) 0.4198(3) 0.46346(17) 0.0284(10) Uani 1 1 d . . .
H2A H 0.3706 0.4927 0.4677 0.034 Uiso 1 1 calc R . .
C3 C 0.4193(3) 0.3594(3) 0.42944(17) 0.0252(10) Uani 1 1 d . . .
C4 C 0.2521(4) 0.3666(3) 0.53150(19) 0.0342(11) Uani 1 1 d . . .
C5 C 0.4795(4) 0.3945(4) 0.3879(2) 0.0369(12) Uani 1 1 d . . .
C6 C 0.4146(3) -0.0308(3) 0.30148(16) 0.0254(10) Uani 1 1 d . . .
C7 C 0.4825(3) -0.0944(4) 0.27753(16) 0.0278(10) Uani 1 1 d . . .
H7A H 0.4684 -0.1315 0.2450 0.033 Uiso 1 1 calc R . .
C8 C 0.5759(3) -0.0892(3) 0.31359(15) 0.0221(9) Uani 1 1 d . . .
C9 C 0.3032(4) -0.0074(4) 0.28049(17) 0.0364(12) Uani 1 1 d . . .
C10 C 0.6797(3) -0.1365(4) 0.30784(16) 0.0279(10) Uani 1 1 d . . .
C11 C 0.8597(3) 0.1600(3) 0.47650(16) 0.0246(10) Uani 1 1 d . . .
C12 C 0.9398(3) 0.1483(3) 0.51833(16) 0.0262(10) Uani 1 1 d . . .
H12A H 1.0023 0.1895 0.5286 0.031 Uiso 1 1 calc R . .
C13 C 0.9060(3) 0.0610(3) 0.54143(15) 0.0222(9) Uani 1 1 d . . .
C14 C 0.8516(4) 0.2418(4) 0.43724(19) 0.0346(11) Uani 1 1 d . . .
C15 C 0.9602(4) 0.0114(4) 0.58852(17) 0.0310(11) Uani 1 1 d . . .
Cu4 Cu 0.50597(4) 0.30044(4) 0.061974(18) 0.01872(12) Uani 1 1 d . . .
Cu5 Cu 0.65601(4) 0.48715(4) 0.108290(18) 0.01938(12) Uani 1 1 d . . .
Cu6 Cu 0.64331(4) 0.68544(4) 0.044411(18) 0.01931(12) Uani 1 1 d . . .
F19 F 0.3408(2) 0.1220(2) -0.13833(9) 0.0359(6) Uani 1 1 d . . .
F20 F 0.4741(2) 0.03082(19) -0.15434(9) 0.0396(7) Uani 1 1 d . . .
F21 F 0.4805(2) 0.19813(19) -0.15964(9) 0.0345(6) Uani 1 1 d . . .
F22 F 0.6422(2) 0.09909(19) 0.09072(9) 0.0318(6) Uani 1 1 d . . .
F23 F 0.77000(19) 0.1465(2) 0.05009(10) 0.0344(6) Uani 1 1 d . . .
F24 F 0.7045(2) -0.01166(19) 0.03821(10) 0.0341(6) Uani 1 1 d . . .
F25 F 0.3126(3) 0.2199(3) 0.20338(11) 0.0619(10) Uani 1 1 d . . .
F26 F 0.2502(2) 0.2738(2) 0.12815(12) 0.0517(8) Uani 1 1 d . . .
F27 F 0.3750(2) 0.1638(2) 0.13463(11) 0.0480(8) Uani 1 1 d . . .
F28 F 0.5911(3) 0.5337(2) 0.28663(10) 0.0584(9) Uani 1 1 d . . .
F29 F 0.5714(3) 0.6413(2) 0.22638(12) 0.0684(10) Uani 1 1 d . . .
F30 F 0.7026(3) 0.5399(3) 0.23264(12) 0.0693(10) Uani 1 1 d . . .
F31 F 0.9008(2) 0.3153(2) 0.09459(12) 0.0476(8) Uani 1 1 d . . .
F32 F 0.8825(2) 0.4065(2) 0.16452(11) 0.0478(8) Uani 1 1 d . . .
F33 F 1.0334(2) 0.4105(2) 0.13527(13) 0.0549(9) Uani 1 1 d . . .
F34 F 0.8548(2) 0.8141(2) 0.02831(12) 0.0498(8) Uani 1 1 d . . .
F35 F 0.8814(2) 0.7127(2) -0.03693(11) 0.0525(8) Uani 1 1 d . . .
F36 F 1.0123(2) 0.7573(2) 0.02449(13) 0.0581(9) Uani 1 1 d . . .
O4 O 0.3598(2) 0.2867(2) 0.02832(10) 0.0221(6) Uani 1 1 d . . .
H4J H 0.3223 0.3308 0.0426 0.027 Uiso 1 1 d R . .
O5 O 0.6535(2) 0.3411(2) 0.08642(10) 0.0211(6) Uani 1 1 d . . .
H5J H 0.6903 0.3315 0.0618 0.025 Uiso 1 1 d R . .
O6 O 0.6323(2) 0.6339(2) 0.11182(10) 0.0221(6) Uani 1 1 d . . .
H6M H 0.5701 0.6446 0.1192 0.027 Uiso 1 1 d R . .
N7 N 0.4721(3) 0.2091(3) -0.04293(12) 0.0194(7) Uani 1 1 d . . .
N8 N 0.5344(3) 0.2003(2) 0.00427(12) 0.0191(7) Uani 1 1 d . . .
N9 N 0.4795(3) 0.3636(3) 0.13104(12) 0.0199(7) Uani 1 1 d . . .
N10 N 0.5486(3) 0.4428(3) 0.15223(12) 0.0214(8) Uani 1 1 d . . .
N11 N 0.7906(3) 0.5288(3) 0.08245(13) 0.0223(8) Uani 1 1 d . . .
N12 N 0.7853(3) 0.6156(3) 0.05424(13) 0.0216(8) Uani 1 1 d . . .
C16 C 0.4983(3) 0.1322(3) -0.07603(15) 0.0213(9) Uani 1 1 d . . .
C17 C 0.5776(3) 0.0719(3) -0.05050(15) 0.0238(10) Uani 1 1 d . . .
H17B H 0.6097 0.0139 -0.0640 0.029 Uiso 1 1 calc R . .
C18 C 0.5977(3) 0.1184(3) -0.00038(15) 0.0197(9) Uani 1 1 d . . .
C19 C 0.4479(4) 0.1206(3) -0.13154(16) 0.0274(10) Uani 1 1 d . . .
C20 C 0.6783(3) 0.0887(3) 0.04483(17) 0.0261(10) Uani 1 1 d . . .
C21 C 0.4219(3) 0.3362(3) 0.16818(15) 0.0214(9) Uani 1 1 d . . .
C22 C 0.4525(3) 0.3971(3) 0.21355(16) 0.0259(10) Uani 1 1 d . . .
H22B H 0.4254 0.3943 0.2449 0.031 Uiso 1 1 calc R . .
C23 C 0.5321(3) 0.4634(3) 0.20231(15) 0.0221(9) Uani 1 1 d . . .
C24 C 0.3408(4) 0.2489(4) 0.15856(18) 0.0333(11) Uani 1 1 d . . .
C25 C 0.5988(4) 0.5441(4) 0.23714(17) 0.0367(12) Uani 1 1 d . . .
C26 C 0.8934(3) 0.4990(3) 0.08935(16) 0.0251(10) Uani 1 1 d . . .
C27 C 0.9560(3) 0.5654(3) 0.06511(17) 0.0282(10) Uani 1 1 d . . .
H27B H 1.0289 0.5621 0.0634 0.034 Uiso 1 1 calc R . .
C28 C 0.8847(3) 0.6375(3) 0.04419(17) 0.0267(10) Uani 1 1 d . . .
C29 C 0.9271(4) 0.4078(4) 0.1209(2) 0.0368(12) Uani 1 1 d . . .
C30 C 0.9070(4) 0.7310(4) 0.0150(2) 0.0383(12) Uani 1 1 d . . .
N13 N 0.9396(3) 0.0820(3) 0.21396(13) 0.0249(8) Uani 1 1 d . . .
C31 C 0.8256(3) 0.0973(3) 0.22442(18) 0.0289(10) Uani 1 1 d . . .
H31A H 0.7797 0.0415 0.2050 0.035 Uiso 1 1 calc R . .
H31B H 0.8248 0.0889 0.2615 0.035 Uiso 1 1 calc R . .
C32 C 0.7767(4) 0.2012(4) 0.21048(18) 0.0331(11) Uani 1 1 d . . .
H32C H 0.7804 0.2130 0.1740 0.040 Uiso 1 1 calc R . .
H32D H 0.8175 0.2578 0.2321 0.040 Uiso 1 1 calc R . .
C33 C 0.6605(4) 0.2022(4) 0.21901(18) 0.0353(11) Uani 1 1 d . . .
H33A H 0.6290 0.2652 0.2047 0.042 Uiso 1 1 calc R . .
H33B H 0.6221 0.1423 0.1990 0.042 Uiso 1 1 calc R . .
C34 C 0.6426(5) 0.1987(5) 0.2750(2) 0.0596(17) Uani 1 1 d . . .
H34A H 0.5669 0.1993 0.2762 0.089 Uiso 1 1 calc R . .
H34B H 0.6778 0.2589 0.2951 0.089 Uiso 1 1 calc R . .
H34C H 0.6715 0.1357 0.2895 0.089 Uiso 1 1 calc R . .
C35 C 1.0134(4) 0.1731(3) 0.23788(17) 0.0316(11) Uani 1 1 d . B .
H35A H 1.0843 0.1604 0.2294 0.038 Uiso 1 1 calc R . .
H35B H 0.9884 0.2358 0.2207 0.038 Uiso 1 1 calc R . .
C36 C 1.0249(5) 0.1964(4) 0.29596(19) 0.0512(15) Uani 1 1 d D . .
H36A H 1.0528 0.1366 0.3148 0.061 Uiso 1 1 calc R A 1
H36B H 0.9563 0.2133 0.3060 0.061 Uiso 1 1 calc R A 1
C37 C 1.1051(8) 0.2921(8) 0.3078(4) 0.047(2) Uani 0.654(9) 1 d PD B 1
H37A H 1.1660 0.2794 0.2899 0.056 Uiso 0.654(9) 1 calc PR B 1
H37B H 1.0702 0.3537 0.2937 0.056 Uiso 0.654(9) 1 calc PR B 1
C38 C 1.1446(7) 0.3139(7) 0.3648(3) 0.054(3) Uani 0.654(9) 1 d PD B 1
H38A H 1.0846 0.3227 0.3831 0.081 Uiso 0.654(9) 1 calc PR B 1
H38B H 1.1893 0.3770 0.3699 0.081 Uiso 0.654(9) 1 calc PR B 1
H38C H 1.1856 0.2561 0.3783 0.081 Uiso 0.654(9) 1 calc PR B 1
C37A C 1.0575(13) 0.3031(12) 0.3206(8) 0.047(2) Uani 0.346(9) 1 d PD B 2
H37C H 1.0202 0.3573 0.3007 0.056 Uiso 0.346(9) 1 calc PR B 2
H37D H 1.0437 0.3097 0.3565 0.056 Uiso 0.346(9) 1 calc PR B 2
C38A C 1.1730(16) 0.309(2) 0.3188(9) 0.087(8) Uani 0.346(9) 1 d PD B 2
H38D H 1.2068 0.2506 0.3357 0.130 Uiso 0.346(9) 1 calc PR B 2
H38E H 1.2037 0.3736 0.3366 0.130 Uiso 0.346(9) 1 calc PR B 2
H38F H 1.1842 0.3074 0.2828 0.130 Uiso 0.346(9) 1 calc PR B 2
C39 C 0.9396(3) 0.0757(4) 0.15512(16) 0.0298(10) Uani 1 1 d . . .
H39A H 0.8876 0.0211 0.1392 0.036 Uiso 1 1 calc R . .
H39B H 0.9153 0.1418 0.1414 0.036 Uiso 1 1 calc R . .
C40 C 1.0459(4) 0.0533(4) 0.13805(18) 0.0372(12) Uani 1 1 d . . .
H40A H 1.0951 0.1132 0.1484 0.045 Uiso 1 1 calc R . .
H40B H 1.0763 -0.0070 0.1557 0.045 Uiso 1 1 calc R . .
C41 C 1.0340(4) 0.0313(4) 0.07949(18) 0.0371(12) Uani 1 1 d . . .
H41A H 1.0077 0.0932 0.0619 0.044 Uiso 1 1 calc R . .
H41B H 0.9813 -0.0257 0.0688 0.044 Uiso 1 1 calc R . .
C42 C 1.1389(4) 0.0023(4) 0.0625(2) 0.0445(13) Uani 1 1 d . . .
H42C H 1.1283 -0.0105 0.0250 0.067 Uiso 1 1 calc R . .
H42D H 1.1642 -0.0601 0.0791 0.067 Uiso 1 1 calc R . .
H42E H 1.1911 0.0589 0.0727 0.067 Uiso 1 1 calc R . .
C43 C 0.9784(4) -0.0193(3) 0.23787(17) 0.0281(10) Uani 1 1 d . . .
H43A H 1.0555 -0.0214 0.2388 0.034 Uiso 1 1 calc R . .
H43B H 0.9654 -0.0174 0.2739 0.034 Uiso 1 1 calc R . .
C44 C 0.9272(4) -0.1201(3) 0.20982(17) 0.0305(11) Uani 1 1 d . . .
H44A H 0.8497 -0.1169 0.2059 0.037 Uiso 1 1 calc R . .
H44B H 0.9467 -0.1275 0.1750 0.037 Uiso 1 1 calc R . .
C45 C 0.9636(4) -0.2147(4) 0.2402(2) 0.0432(13) Uani 1 1 d . . .
H45A H 1.0415 -0.2141 0.2470 0.052 Uiso 1 1 calc R . .
H45B H 0.9384 -0.2104 0.2738 0.052 Uiso 1 1 calc R . .
C46 C 0.9215(5) -0.3161(4) 0.2103(2) 0.0555(16) Uani 1 1 d . . .
H46A H 0.9458 -0.3744 0.2305 0.083 Uiso 1 1 calc R . .
H46B H 0.9475 -0.3211 0.1773 0.083 Uiso 1 1 calc R . .
H46C H 0.8444 -0.3173 0.2041 0.083 Uiso 1 1 calc R . .
C47 C -0.0848(7) 0.5688(8) 0.3559(4) 0.141(3) Uani 1 1 d U . .
H47C H -0.1275 0.5124 0.3662 0.211 Uiso 1 1 calc R . .
H47D H -0.0781 0.5573 0.3195 0.211 Uiso 1 1 calc R . .
H47E H -0.1187 0.6342 0.3610 0.211 Uiso 1 1 calc R . .
C48 C 0.0252(7) 0.5726(7) 0.3890(4) 0.120(2) Uani 1 1 d U . .
H48E H 0.0571 0.5049 0.3847 0.143 Uiso 1 1 calc R . .
H48F H 0.0171 0.5830 0.4256 0.143 Uiso 1 1 calc R . .
C49 C 0.1035(7) 0.6587(7) 0.3763(3) 0.109(2) Uani 1 1 d U . .
H49C H 0.1047 0.6535 0.3388 0.131 Uiso 1 1 calc R . .
H49D H 0.0756 0.7266 0.3847 0.131 Uiso 1 1 calc R . .
C50 C 0.2164(7) 0.6557(6) 0.4043(3) 0.109(2) Uani 1 1 d U . .
H50D H 0.2483 0.5940 0.3906 0.131 Uiso 1 1 calc R . .
H50E H 0.2137 0.6460 0.4411 0.131 Uiso 1 1 calc R . .
C51 C 0.2909(8) 0.7490(7) 0.4015(4) 0.119(2) Uani 1 1 d U . .
H51C H 0.2897 0.7622 0.3648 0.143 Uiso 1 1 calc R . .
H51D H 0.2623 0.8099 0.4179 0.143 Uiso 1 1 calc R . .
C52 C 0.4034(8) 0.7404(7) 0.4261(4) 0.145(3) Uani 1 1 d U . .
H52C H 0.4434 0.8033 0.4214 0.218 Uiso 1 1 calc R . .
H52D H 0.4337 0.6811 0.4101 0.218 Uiso 1 1 calc R . .
H52E H 0.4067 0.7311 0.4630 0.218 Uiso 1 1 calc R . .
C53 C 0.258(2) 0.6114(15) 0.0473(6) 0.099(4) Uani 0.579(6) 1 d PDU C -1
H53F H 0.2434 0.6484 0.0156 0.148 Uiso 0.579(6) 1 calc PR C -1
H53G H 0.2081 0.5527 0.0455 0.148 Uiso 0.579(6) 1 calc PR C -1
H53H H 0.3300 0.5866 0.0511 0.148 Uiso 0.579(6) 1 calc PR C -1
C54 C 0.2467(11) 0.6865(11) 0.0951(5) 0.096(3) Uani 0.579(6) 1 d PDU C -1
H54G H 0.1744 0.7122 0.0918 0.116 Uiso 0.579(6) 1 calc PR C -1
H54H H 0.2969 0.7463 0.0975 0.116 Uiso 0.579(6) 1 calc PR C -1
C55 C 0.2720(12) 0.6204(12) 0.1450(5) 0.101(3) Uani 0.579(6) 1 d PDU C -1
H55E H 0.2295 0.5550 0.1400 0.122 Uiso 0.579(6) 1 calc PR C -1
H55F H 0.3474 0.6040 0.1512 0.122 Uiso 0.579(6) 1 calc PR C -1
C56 C 0.2436(13) 0.6873(14) 0.1922(6) 0.110(3) Uani 0.579(6) 1 d PDU C -1
H56F H 0.2745 0.7578 0.1921 0.132 Uiso 0.579(6) 1 calc PR C -1
H56G H 0.1662 0.6924 0.1883 0.132 Uiso 0.579(6) 1 calc PR C -1
C57 C 0.2849(13) 0.6410(12) 0.2452(6) 0.116(3) Uani 0.579(6) 1 d PDU C -1
H57G H 0.2800 0.6920 0.2739 0.140 Uiso 0.579(6) 1 calc PR C -1
H57H H 0.3594 0.6225 0.2468 0.140 Uiso 0.579(6) 1 calc PR C -1
C58 C 0.2094(16) 0.5356(15) 0.2498(8) 0.144(4) Uani 0.579(6) 1 d PDU C -1
H6I H 0.2403 0.4983 0.2796 0.216 Uiso 0.579(6) 1 calc PR C -1
H6J H 0.2054 0.4908 0.2184 0.216 Uiso 0.579(6) 1 calc PR C -1
H6K H 0.1386 0.5561 0.2540 0.216 Uiso 0.579(6) 1 calc PR C -1
C53A C 0.252(3) 0.653(2) 0.0440(9) 0.099(4) Uani 0.421(6) 1 d PD C -2
H53K H 0.2581 0.6044 0.0151 0.148 Uiso 0.421(6) 1 calc PR C -2
H53L H 0.2968 0.7146 0.0425 0.148 Uiso 0.421(6) 1 calc PR C -2
H53M H 0.1785 0.6731 0.0419 0.148 Uiso 0.421(6) 1 calc PR C -2
C54A C 0.2878(14) 0.6004(15) 0.0968(7) 0.096(3) Uani 0.421(6) 1 d PD C -2
H54K H 0.3646 0.5905 0.1037 0.116 Uiso 0.421(6) 1 calc PR C -2
H54L H 0.2490 0.5344 0.0987 0.116 Uiso 0.421(6) 1 calc PR C -2
C55A C 0.2518(17) 0.6916(17) 0.1335(7) 0.101(3) Uani 0.421(6) 1 d PD C -2
H55G H 0.1742 0.6947 0.1259 0.122 Uiso 0.421(6) 1 calc PR C -2
H55J H 0.2815 0.7577 0.1242 0.122 Uiso 0.421(6) 1 calc PR C -2
C56A C 0.2856(17) 0.6821(18) 0.1948(8) 0.110(3) Uani 0.421(6) 1 d PD C -2
H56H H 0.3616 0.6697 0.2042 0.132 Uiso 0.421(6) 1 calc PR C -2
H56I H 0.2677 0.7440 0.2147 0.132 Uiso 0.421(6) 1 calc PR C -2
C57A C 0.2164(17) 0.5864(17) 0.2024(7) 0.116(3) Uani 0.421(6) 1 d PD C -2
H57E H 0.2362 0.5230 0.1843 0.140 Uiso 0.421(6) 1 calc PR C -2
H57F H 0.1402 0.5972 0.1927 0.140 Uiso 0.421(6) 1 calc PR C -2
C58A C 0.2531(17) 0.5880(17) 0.2636(7) 0.144(4) Uani 0.579(6) 1 d PD C -2
H58F H 0.2172 0.5311 0.2776 0.216 Uiso 0.421(6) 1 calc PR C -2
H58G H 0.2350 0.6536 0.2795 0.216 Uiso 0.421(6) 1 calc PR C -2
H58H H 0.3293 0.5802 0.2712 0.216 Uiso 0.421(6) 1 calc PR C -2
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O1 Cu1 O2 167.20(11) . .
O1 Cu1 N2 85.00(13) . .
O2 Cu1 N2 95.59(13) . .
O1 Cu1 N3 97.83(12) . .
O2 Cu1 N3 85.23(12) . .
N2 Cu1 N3 163.54(14) . .
O3 Cu2 O2 166.35(12) . .
O3 Cu2 N4 95.49(12) . .
O2 Cu2 N4 84.29(12) . .
O3 Cu2 N5 85.91(12) . .
O2 Cu2 N5 97.93(12) . .
N4 Cu2 N5 164.66(13) . .
O3 Cu3 O1 167.00(12) . 2_656
O3 Cu3 N6 83.94(12) . .
O1 Cu3 N6 95.01(12) 2_656 .
O3 Cu3 N1 98.61(12) . 2_656
O1 Cu3 N1 85.98(12) 2_656 2_656
N6 Cu3 N1 163.96(13) . 2_656
Cu1 O1 Cu3 106.63(12) . 2_656
Cu1 O1 H1I 110.0 . .
Cu3 O1 H1I 110.0 2_656 .
Cu2 O2 Cu1 106.46(13) . .
Cu2 O2 H2I 110.0 . .
Cu1 O2 H2I 110.0 . .
Cu2 O3 Cu3 106.92(13) . .
Cu2 O3 H3H 110.0 . .
Cu3 O3 H3H 110.0 . .
C1 N1 N2 107.2(3) . .
C1 N1 Cu3 136.9(3) . 2_656
N2 N1 Cu3 115.2(2) . 2_656
C3 N2 N1 107.9(3) . .
C3 N2 Cu1 136.2(3) . .
N1 N2 Cu1 115.8(2) . .
C6 N3 N4 107.9(3) . .
C6 N3 Cu1 136.2(3) . .
N4 N3 Cu1 115.1(2) . .
C8 N4 N3 107.8(3) . .
C8 N4 Cu2 136.3(3) . .
N3 N4 Cu2 115.7(2) . .
N6 N5 C11 107.6(3) . .
N6 N5 Cu2 114.7(2) . .
C11 N5 Cu2 136.4(3) . .
C13 N6 N5 107.7(3) . .
C13 N6 Cu3 135.5(3) . .
N5 N6 Cu3 116.5(2) . .
N1 C1 C2 110.4(4) . .
N1 C1 C4 121.4(4) . .
C2 C1 C4 128.3(4) . .
C3 C2 C1 103.8(4) . .
C3 C2 H2A 128.1 . .
C1 C2 H2A 128.1 . .
N2 C3 C2 110.7(4) . .
N2 C3 C5 120.8(4) . .
C2 C3 C5 128.4(4) . .
F3 C4 F1 107.6(4) . .
F3 C4 F2 107.5(4) . .
F1 C4 F2 106.4(4) . .
F3 C4 C1 110.5(4) . .
F1 C4 C1 112.8(4) . .
F2 C4 C1 111.8(4) . .
F5 C5 F4 107.4(4) . .
F5 C5 F6 106.5(4) . .
F4 C5 F6 106.2(4) . .
F5 C5 C3 112.8(4) . .
F4 C5 C3 110.5(4) . .
F6 C5 C3 113.0(4) . .
N3 C6 C7 110.2(4) . .
N3 C6 C9 122.7(4) . .
C7 C6 C9 127.1(4) . .
C8 C7 C6 103.2(4) . .
C8 C7 H7A 128.4 . .
C6 C7 H7A 128.4 . .
N4 C8 C7 110.8(4) . .
N4 C8 C10 121.4(4) . .
C7 C8 C10 127.6(4) . .
F8 C9 F7 106.8(4) . .
F8 C9 F9 106.6(4) . .
F7 C9 F9 105.8(4) . .
F8 C9 C6 111.6(4) . .
F7 C9 C6 112.9(4) . .
F9 C9 C6 112.7(4) . .
F12 C10 F11 106.3(4) . .
F12 C10 F10 106.6(3) . .
F11 C10 F10 106.0(3) . .
F12 C10 C8 113.9(4) . .
F11 C10 C8 111.3(3) . .
F10 C10 C8 112.2(4) . .
N5 C11 C12 110.5(4) . .
N5 C11 C14 121.1(4) . .
C12 C11 C14 128.4(4) . .
C11 C12 C13 103.8(4) . .
C11 C12 H12A 128.1 . .
C13 C12 H12A 128.1 . .
N6 C13 C12 110.4(4) . .
N6 C13 C15 121.5(4) . .
C12 C13 C15 128.1(4) . .
F15 C14 F13 106.9(4) . .
F15 C14 F14 107.0(4) . .
F13 C14 F14 107.0(4) . .
F15 C14 C11 113.3(4) . .
F13 C14 C11 112.2(4) . .
F14 C14 C11 110.1(4) . .
F17 C15 F18 107.7(4) . .
F17 C15 F16 106.9(3) . .
F18 C15 F16 106.1(4) . .
F17 C15 C13 110.9(4) . .
F18 C15 C13 112.6(4) . .
F16 C15 C13 112.3(4) . .
O4 Cu4 O5 167.13(12) . .
O4 Cu4 N8 84.96(12) . .
O5 Cu4 N8 95.80(12) . .
O4 Cu4 N9 97.58(12) . .
O5 Cu4 N9 85.30(12) . .
N8 Cu4 N9 163.67(13) . .
O6 Cu5 O5 163.94(11) . .
O6 Cu5 N10 97.92(13) . .
O5 Cu5 N10 84.49(12) . .
O6 Cu5 N11 84.69(13) . .
O5 Cu5 N11 97.25(13) . .
N10 Cu5 N11 164.50(14) . .
O6 Cu6 O4 169.38(11) . 2_665
O6 Cu6 N7 97.34(12) . 2_665
O4 Cu6 N7 85.23(12) 2_665 2_665
O6 Cu6 N12 83.93(12) . .
O4 Cu6 N12 96.49(12) 2_665 .
N7 Cu6 N12 163.74(13) 2_665 .
Cu4 O4 Cu6 107.41(13) . 2_665
Cu4 O4 H4J 109.9 . .
Cu6 O4 H4J 109.9 2_665 .
Cu5 O5 Cu4 106.45(13) . .
Cu5 O5 H5J 110.3 . .
Cu4 O5 H5J 110.3 . .
Cu5 O6 Cu6 107.78(13) . .
Cu5 O6 H6M 109.9 . .
Cu6 O6 H6M 109.9 . .
C16 N7 N8 107.5(3) . .
C16 N7 Cu6 136.3(3) . 2_665
N8 N7 Cu6 115.7(2) . 2_665
C18 N8 N7 107.6(3) . .
C18 N8 Cu4 136.5(3) . .
N7 N8 Cu4 115.8(2) . .
C21 N9 N10 107.5(3) . .
C21 N9 Cu4 135.9(3) . .
N10 N9 Cu4 115.3(2) . .
N9 N10 C23 107.6(3) . .
N9 N10 Cu5 115.7(2) . .
C23 N10 Cu5 136.2(3) . .
C26 N11 N12 107.5(3) . .
C26 N11 Cu5 136.7(3) . .
N12 N11 Cu5 115.5(3) . .
C28 N12 N11 107.5(3) . .
C28 N12 Cu6 136.4(3) . .
N11 N12 Cu6 115.8(2) . .
N7 C16 C17 110.6(3) . .
N7 C16 C19 122.0(4) . .
C17 C16 C19 127.4(4) . .
C18 C17 C16 103.4(4) . .
C18 C17 H17B 128.3 . .
C16 C17 H17B 128.3 . .
N8 C18 C17 110.9(4) . .
N8 C18 C20 121.2(3) . .
C17 C18 C20 127.9(4) . .
F20 C19 F19 107.5(3) . .
F20 C19 F21 106.2(3) . .
F19 C19 F21 106.5(3) . .
F20 C19 C16 111.2(4) . .
F19 C19 C16 113.3(4) . .
F21 C19 C16 111.9(4) . .
F22 C20 F23 106.9(3) . .
F22 C20 F24 107.3(3) . .
F23 C20 F24 106.5(3) . .
F22 C20 C18 112.6(3) . .
F23 C20 C18 112.6(4) . .
F24 C20 C18 110.5(3) . .
N9 C21 C22 110.6(4) . .
N9 C21 C24 121.7(4) . .
C22 C21 C24 127.7(4) . .
C21 C22 C23 104.3(4) . .
C21 C22 H22B 127.8 . .
C23 C22 H22B 127.8 . .
N10 C23 C22 110.0(4) . .
N10 C23 C25 120.9(4) . .
C22 C23 C25 129.0(4) . .
F25 C24 F27 107.5(4) . .
F25 C24 F26 106.2(4) . .
F27 C24 F26 105.8(4) . .
F25 C24 C21 111.1(4) . .
F27 C24 C21 112.9(4) . .
F26 C24 C21 113.0(4) . .
F28 C25 F29 106.8(4) . .
F28 C25 F30 107.6(4) . .
F29 C25 F30 105.4(4) . .
F28 C25 C23 111.6(4) . .
F29 C25 C23 112.7(4) . .
F30 C25 C23 112.2(4) . .
N11 C26 C27 110.7(4) . .
N11 C26 C29 120.8(4) . .
C27 C26 C29 128.5(4) . .
C28 C27 C26 103.4(4) . .
C28 C27 H27B 128.3 . .
C26 C27 H27B 128.3 . .
N12 C28 C27 111.1(4) . .
N12 C28 C30 120.9(4) . .
C27 C28 C30 128.0(4) . .
F33 C29 F31 106.5(4) . .
F33 C29 F32 107.9(4) . .
F31 C29 F32 106.6(4) . .
F33 C29 C26 110.5(4) . .
F31 C29 C26 113.0(4) . .
F32 C29 C26 112.1(4) . .
F34 C30 F35 107.6(4) . .
F34 C30 F36 107.6(4) . .
F35 C30 F36 106.3(4) . .
F34 C30 C28 112.7(4) . .
F35 C30 C28 112.2(4) . .
F36 C30 C28 110.2(4) . .
C35 N13 C39 108.0(3) . .
C35 N13 C43 109.9(3) . .
C39 N13 C43 110.7(3) . .
C35 N13 C31 111.1(3) . .
C39 N13 C31 109.2(3) . .
C43 N13 C31 107.9(3) . .
C32 C31 N13 116.7(4) . .
C32 C31 H31A 108.1 . .
N13 C31 H31A 108.1 . .
C32 C31 H31B 108.1 . .
N13 C31 H31B 108.1 . .
H31A C31 H31B 107.3 . .
C31 C32 C33 110.8(4) . .
C31 C32 H32C 109.5 . .
C33 C32 H32C 109.5 . .
C31 C32 H32D 109.5 . .
C33 C32 H32D 109.5 . .
H32C C32 H32D 108.1 . .
C34 C33 C32 115.8(4) . .
C34 C33 H33A 108.3 . .
C32 C33 H33A 108.3 . .
C34 C33 H33B 108.3 . .
C32 C33 H33B 108.3 . .
H33A C33 H33B 107.4 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 N13 117.8(4) . .
C36 C35 H35A 107.9 . .
N13 C35 H35A 107.9 . .
C36 C35 H35B 107.9 . .
N13 C35 H35B 107.9 . .
H35A C35 H35B 107.2 . .
C37A C36 C35 121.9(9) . .
C35 C36 C37 105.0(5) . .
C37A C36 H36A 117.4 . .
C35 C36 H36A 110.7 . .
C37 C36 H36A 110.7 . .
C37A C36 H36B 83.0 . .
C35 C36 H36B 110.7 . .
C37 C36 H36B 110.7 . .
H36A C36 H36B 108.8 . .
C38 C37 C36 113.2(8) . .
C38 C37 H37A 108.9 . .
C36 C37 H37A 108.9 . .
C38 C37 H37B 108.9 . .
C36 C37 H37B 108.9 . .
H37A C37 H37B 107.8 . .
C38A C37A C36 102.6(13) . .
C38A C37A H37C 111.3 . .
C36 C37A H37C 111.2 . .
C38A C37A H37D 111.2 . .
C36 C37A H37D 111.2 . .
H37C C37A H37D 109.2 . .
C37A C38A H38D 109.5 . .
C37A C38A H38E 109.5 . .
H38D C38A H38E 109.5 . .
C37A C38A H38F 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
C40 C39 N13 115.8(4) . .
C40 C39 H39A 108.3 . .
N13 C39 H39A 108.3 . .
C40 C39 H39B 108.3 . .
N13 C39 H39B 108.3 . .
H39A C39 H39B 107.4 . .
C41 C40 C39 111.7(4) . .
C41 C40 H40A 109.3 . .
C39 C40 H40A 109.3 . .
C41 C40 H40B 109.3 . .
C39 C40 H40B 109.3 . .
H40A C40 H40B 108.0 . .
C40 C41 C42 111.9(4) . .
C40 C41 H41A 109.2 . .
C42 C41 H41A 109.2 . .
C40 C41 H41B 109.2 . .
C42 C41 H41B 109.2 . .
H41A C41 H41B 107.9 . .
C41 C42 H42C 109.5 . .
C41 C42 H42D 109.5 . .
H42C C42 H42D 109.5 . .
C41 C42 H42E 109.5 . .
H42C C42 H42E 109.5 . .
H42D C42 H42E 109.5 . .
C44 C43 N13 115.8(3) . .
C44 C43 H43A 108.3 . .
N13 C43 H43A 108.3 . .
C44 C43 H43B 108.3 . .
N13 C43 H43B 108.3 . .
H43A C43 H43B 107.4 . .
C45 C44 C43 110.9(4) . .
C45 C44 H44A 109.5 . .
C43 C44 H44A 109.5 . .
C45 C44 H44B 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 108.0 . .
C46 C45 C44 111.4(4) . .
C46 C45 H45A 109.3 . .
C44 C45 H45A 109.3 . .
C46 C45 H45B 109.3 . .
C44 C45 H45B 109.3 . .
H45A C45 H45B 108.0 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 H47C 109.5 . .
C48 C47 H47D 109.5 . .
H47C C47 H47D 109.5 . .
C48 C47 H47E 109.5 . .
H47C C47 H47E 109.5 . .
H47D C47 H47E 109.5 . .
C47 C48 C49 115.3(9) . .
C47 C48 H48E 108.4 . .
C49 C48 H48E 108.4 . .
C47 C48 H48F 108.4 . .
C49 C48 H48F 108.4 . .
H48E C48 H48F 107.5 . .
C50 C49 C48 115.9(8) . .
C50 C49 H49C 108.3 . .
C48 C49 H49C 108.3 . .
C50 C49 H49D 108.3 . .
C48 C49 H49D 108.3 . .
H49C C49 H49D 107.4 . .
C49 C50 C51 118.1(8) . .
C49 C50 H50D 107.8 . .
C51 C50 H50D 107.8 . .
C49 C50 H50E 107.8 . .
C51 C50 H50E 107.8 . .
H50D C50 H50E 107.1 . .
C52 C51 C50 116.7(8) . .
C52 C51 H51C 108.1 . .
C50 C51 H51C 108.1 . .
C52 C51 H51D 108.1 . .
C50 C51 H51D 108.1 . .
H51C C51 H51D 107.3 . .
C51 C52 H52C 109.5 . .
C51 C52 H52D 109.5 . .
H52C C52 H52D 109.5 . .
C51 C52 H52E 109.5 . .
H52C C52 H52E 109.5 . .
H52D C52 H52E 109.5 . .
C54 C53 H53F 109.5 . .
C54 C53 H53G 109.5 . .
H53F C53 H53G 109.5 . .
C54 C53 H53H 109.5 . .
H53F C53 H53H 109.5 . .
H53G C53 H53H 109.5 . .
C53 C54 C55 106.3(13) . .
C53 C54 H54G 110.5 . .
C55 C54 H54G 110.5 . .
C53 C54 H54H 110.5 . .
C55 C54 H54H 110.5 . .
H54G C54 H54H 108.7 . .
C56 C55 C54 107.5(13) . .
C56 C55 H55E 110.2 . .
C54 C55 H55E 110.2 . .
C56 C55 H55F 110.2 . .
C54 C55 H55F 110.2 . .
H55E C55 H55F 108.5 . .
C57 C56 C55 112.6(14) . .
C57 C56 H56F 109.1 . .
C55 C56 H56F 109.1 . .
C57 C56 H56G 109.1 . .
C55 C56 H56G 109.1 . .
H56F C56 H56G 107.8 . .
C56 C57 C58 107.5(14) . .
C56 C57 H57G 110.2 . .
C58 C57 H57G 110.2 . .
C56 C57 H57H 110.2 . .
C58 C57 H57H 110.2 . .
H57G C57 H57H 108.5 . .
C57 C58 H6I 109.5 . .
C57 C58 H6J 109.5 . .
H6I C58 H6J 109.5 . .
C57 C58 H6K 109.5 . .
H6I C58 H6K 109.5 . .
H6J C58 H6K 109.5 . .
C54A C53A H53K 109.5 . .
C54A C53A H53L 109.5 . .
H53K C53A H53L 109.5 . .
C54A C53A H53M 109.5 . .
H53K C53A H53M 109.5 . .
H53L C53A H53M 109.5 . .
C53A C54A C55A 96.1(16) . .
C53A C54A H54K 112.5 . .
C55A C54A H54K 112.5 . .
C53A C54A H54L 112.5 . .
C55A C54A H54L 112.5 . .
H54K C54A H54L 110.1 . .
C54A C55A C56A 116.3(19) . .
C54A C55A H55G 108.2 . .
C56A C55A H55G 108.2 . .
C54A C55A H55J 108.2 . .
C56A C55A H55J 108.2 . .
H55G C55A H55J 107.4 . .
C57A C56A C55A 99.7(17) . .
C57A C56A H56H 111.8 . .
C55A C56A H56H 111.8 . .
C57A C56A H56I 111.8 . .
C55A C56A H56I 111.8 . .
H56H C56A H56I 109.5 . .
C56A C57A C58A 94.9(15) . .
C56A C57A H57E 112.8 . .
C58A C57A H57E 112.7 . .
C56A C57A H57F 112.8 . .
C58A C57A H57F 112.7 . .
H57E C57A H57F 110.2 . .
C57A C58A H58F 109.5 . .
C57A C58A H58G 109.5 . .
H58F C58A H58G 109.5 . .
C57A C58A H58H 109.5 . .
H58F C58A H58H 109.5 . .
H58G C58A H58H 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.909(3) .
Cu1 O2 1.913(3) .
Cu1 N2 1.985(3) .
Cu1 N3 2.004(3) .
Cu2 O3 1.908(3) .
Cu2 O2 1.910(3) .
Cu2 N4 1.987(3) .
Cu2 N5 1.988(3) .
Cu3 O3 1.914(3) .
Cu3 O1 1.926(3) 2_656
Cu3 N6 1.984(3) .
Cu3 N1 1.995(3) 2_656
F1 C4 1.328(5) .
F2 C4 1.343(5) .
F3 C4 1.323(5) .
F4 C5 1.331(5) .
F5 C5 1.320(6) .
F6 C5 1.335(5) .
F7 C9 1.339(5) .
F8 C9 1.338(5) .
F9 C9 1.339(6) .
F10 C10 1.343(5) .
F11 C10 1.342(4) .
F12 C10 1.331(5) .
F13 C14 1.342(5) .
F14 C14 1.342(5) .
F15 C14 1.324(5) .
F16 C15 1.346(5) .
F17 C15 1.329(5) .
F18 C15 1.337(5) .
O1 Cu3 1.926(3) 2_656
O1 H1I 0.8499 .
O2 H2I 0.8502 .
O3 H3H 0.8501 .
N1 C1 1.352(5) .
N1 N2 1.353(4) .
N1 Cu3 1.995(3) 2_656
N2 C3 1.346(5) .
N3 C6 1.340(5) .
N3 N4 1.346(4) .
N4 C8 1.336(5) .
N5 N6 1.347(4) .
N5 C11 1.352(5) .
N6 C13 1.348(5) .
C1 C2 1.385(6) .
C1 C4 1.485(6) .
C2 C3 1.369(6) .
C2 H2A 0.9300 .
C3 C5 1.489(6) .
C6 C7 1.388(6) .
C6 C9 1.468(6) .
C7 C8 1.378(6) .
C7 H7A 0.9300 .
C8 C10 1.482(6) .
C11 C12 1.374(6) .
C11 C14 1.487(6) .
C12 C13 1.379(6) .
C12 H12A 0.9300 .
C13 C15 1.478(6) .
Cu4 O4 1.909(3) .
Cu4 O5 1.915(3) .
Cu4 N8 1.992(3) .
Cu4 N9 1.997(3) .
Cu5 O6 1.902(3) .
Cu5 O5 1.914(3) .
Cu5 N10 1.990(3) .
Cu5 N11 1.991(3) .
Cu6 O6 1.916(3) .
Cu6 O4 1.923(3) 2_665
Cu6 N7 2.005(3) 2_665
Cu6 N12 2.009(3) .
F19 C19 1.334(5) .
F20 C19 1.332(5) .
F21 C19 1.350(5) .
F22 C20 1.337(5) .
F23 C20 1.338(5) .
F24 C20 1.339(5) .
F25 C24 1.331(5) .
F26 C24 1.335(5) .
F27 C24 1.335(5) .
F28 C25 1.310(5) .
F29 C25 1.327(6) .
F30 C25 1.335(6) .
F31 C29 1.335(5) .
F32 C29 1.336(6) .
F33 C29 1.332(5) .
F34 C30 1.322(6) .
F35 C30 1.333(6) .
F36 C30 1.341(5) .
O4 Cu6 1.923(3) 2_665
O4 H4J 0.8501 .
O5 H5J 0.8501 .
O6 H6M 0.8498 .
N7 C16 1.348(5) .
N7 N8 1.352(4) .
N7 Cu6 2.005(3) 2_665
N8 C18 1.344(5) .
N9 C21 1.347(5) .
N9 N10 1.349(4) .
N10 C23 1.355(5) .
N11 C26 1.348(5) .
N11 N12 1.354(4) .
N12 C28 1.346(5) .
C16 C17 1.382(6) .
C16 C19 1.470(6) .
C17 C18 1.376(5) .
C17 H17B 0.9300 .
C18 C20 1.492(6) .
C21 C22 1.366(5) .
C21 C24 1.475(6) .
C22 C23 1.371(6) .
C22 H22B 0.9300 .
C23 C25 1.479(6) .
C26 C27 1.382(6) .
C26 C29 1.488(6) .
C27 C28 1.374(6) .
C27 H27B 0.9300 .
C28 C30 1.487(6) .
N13 C35 1.510(5) .
N13 C39 1.516(5) .
N13 C43 1.520(5) .
N13 C31 1.521(5) .
C31 C32 1.513(6) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.518(6) .
C32 H32C 0.9700 .
C32 H32D 0.9700 .
C33 C34 1.500(7) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.495(6) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37A 1.490(13) .
C36 C37 1.549(9) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.487(10) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C37A C38A 1.466(15) .
C37A H37C 0.9700 .
C37A H37D 0.9700 .
C38A H38D 0.9600 .
C38A H38E 0.9600 .
C38A H38F 0.9600 .
C39 C40 1.507(6) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.505(6) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.508(6) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42C 0.9600 .
C42 H42D 0.9600 .
C42 H42E 0.9600 .
C43 C44 1.516(6) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.515(6) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.508(7) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 C48 1.507(11) .
C47 H47C 0.9600 .
C47 H47D 0.9600 .
C47 H47E 0.9600 .
C48 C49 1.540(11) .
C48 H48E 0.9700 .
C48 H48F 0.9700 .
C49 C50 1.493(10) .
C49 H49C 0.9700 .
C49 H49D 0.9700 .
C50 C51 1.507(11) .
C50 H50D 0.9700 .
C50 H50E 0.9700 .
C51 C52 1.469(11) .
C51 H51C 0.9700 .
C51 H51D 0.9700 .
C52 H52C 0.9600 .
C52 H52D 0.9600 .
C52 H52E 0.9600 .
C53 C54 1.548(13) .
C53 H53F 0.9600 .
C53 H53G 0.9600 .
C53 H53H 0.9600 .
C54 C55 1.573(12) .
C54 H54G 0.9700 .
C54 H54H 0.9700 .
C55 C56 1.543(13) .
C55 H55E 0.9700 .
C55 H55F 0.9700 .
C56 C57 1.537(13) .
C56 H56F 0.9700 .
C56 H56G 0.9700 .
C57 C58 1.646(13) .
C57 H57G 0.9700 .
C57 H57H 0.9700 .
C58 H6I 0.9600 .
C58 H6J 0.9600 .
C58 H6K 0.9600 .
C53A C54A 1.558(15) .
C53A H53K 0.9600 .
C53A H53L 0.9600 .
C53A H53M 0.9600 .
C54A C55A 1.581(14) .
C54A H54K 0.9700 .
C54A H54L 0.9700 .
C55A C56A 1.584(14) .
C55A H55G 0.9700 .
C55A H55J 0.9700 .
C56A C57A 1.521(14) .
C56A H56H 0.9700 .
C56A H56I 0.9700 .
C57A C58A 1.573(14) .
C57A H57E 0.9700 .
C57A H57F 0.9700 .
C58A H58F 0.9600 .
C58A H58G 0.9600 .
C58A H58H 0.9600 .
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
O2 Cu1 O1 Cu3 40.6(6) . 2_656
N2 Cu1 O1 Cu3 -52.62(14) . 2_656
N3 Cu1 O1 Cu3 143.70(14) . 2_656
O3 Cu2 O2 Cu1 -35.5(5) . .
N4 Cu2 O2 Cu1 54.23(14) . .
N5 Cu2 O2 Cu1 -141.06(14) . .
O1 Cu1 O2 Cu2 52.4(6) . .
N2 Cu1 O2 Cu2 144.43(14) . .
N3 Cu1 O2 Cu2 -52.07(14) . .
O2 Cu2 O3 Cu3 -55.7(5) . .
N4 Cu2 O3 Cu3 -144.06(14) . .
N5 Cu2 O3 Cu3 51.27(14) . .
O1 Cu3 O3 Cu2 33.0(6) 2_656 .
N6 Cu3 O3 Cu2 -53.08(14) . .
N1 Cu3 O3 Cu2 142.88(14) 2_656 .
C1 N1 N2 C3 -0.4(4) . .
Cu3 N1 N2 C3 171.6(3) 2_656 .
C1 N1 N2 Cu1 -178.2(3) . .
Cu3 N1 N2 Cu1 -6.2(3) 2_656 .
O1 Cu1 N2 C3 -141.0(4) . .
O2 Cu1 N2 C3 51.8(4) . .
N3 Cu1 N2 C3 -40.3(8) . .
O1 Cu1 N2 N1 36.0(3) . .
O2 Cu1 N2 N1 -131.2(3) . .
N3 Cu1 N2 N1 136.7(4) . .
O1 Cu1 N3 C6 52.3(4) . .
O2 Cu1 N3 C6 -140.2(4) . .
N2 Cu1 N3 C6 -46.6(7) . .
O1 Cu1 N3 N4 -139.7(3) . .
O2 Cu1 N3 N4 27.7(3) . .
N2 Cu1 N3 N4 121.3(5) . .
C6 N3 N4 C8 0.8(4) . .
Cu1 N3 N4 C8 -170.5(3) . .
C6 N3 N4 Cu2 177.2(3) . .
Cu1 N3 N4 Cu2 5.9(3) . .
O3 Cu2 N4 C8 -55.1(4) . .
O2 Cu2 N4 C8 138.6(4) . .
N5 Cu2 N4 C8 39.4(8) . .
O3 Cu2 N4 N3 129.9(3) . .
O2 Cu2 N4 N3 -36.4(3) . .
N5 Cu2 N4 N3 -135.6(5) . .
O3 Cu2 N5 N6 -26.9(3) . .
O2 Cu2 N5 N6 139.9(3) . .
N4 Cu2 N5 N6 -122.8(5) . .
O3 Cu2 N5 C11 138.3(4) . .
O2 Cu2 N5 C11 -54.9(4) . .
N4 Cu2 N5 C11 42.5(7) . .
C11 N5 N6 C13 -0.9(4) . .
Cu2 N5 N6 C13 168.5(3) . .
C11 N5 N6 Cu3 -175.7(3) . .
Cu2 N5 N6 Cu3 -6.4(3) . .
O3 Cu3 N6 C13 -136.9(4) . .
O1 Cu3 N6 C13 56.1(4) 2_656 .
N1 Cu3 N6 C13 -36.7(7) 2_656 .
O3 Cu3 N6 N5 36.1(3) . .
O1 Cu3 N6 N5 -130.9(3) 2_656 .
N1 Cu3 N6 N5 136.2(4) 2_656 .
N2 N1 C1 C2 0.1(5) . .
Cu3 N1 C1 C2 -169.3(3) 2_656 .
N2 N1 C1 C4 179.2(4) . .
Cu3 N1 C1 C4 9.8(7) 2_656 .
N1 C1 C2 C3 0.3(5) . .
C4 C1 C2 C3 -178.7(4) . .
N1 N2 C3 C2 0.6(5) . .
Cu1 N2 C3 C2 177.7(3) . .
N1 N2 C3 C5 -175.7(4) . .
Cu1 N2 C3 C5 1.5(7) . .
C1 C2 C3 N2 -0.5(5) . .
C1 C2 C3 C5 175.4(5) . .
N1 C1 C4 F3 -163.7(4) . .
C2 C1 C4 F3 15.3(7) . .
N1 C1 C4 F1 75.9(5) . .
C2 C1 C4 F1 -105.2(5) . .
N1 C1 C4 F2 -44.0(6) . .
C2 C1 C4 F2 135.0(5) . .
N2 C3 C5 F5 34.7(6) . .
C2 C3 C5 F5 -140.8(5) . .
N2 C3 C5 F4 154.9(4) . .
C2 C3 C5 F4 -20.6(7) . .
N2 C3 C5 F6 -86.2(5) . .
C2 C3 C5 F6 98.3(6) . .
N4 N3 C6 C7 -0.7(5) . .
Cu1 N3 C6 C7 167.8(3) . .
N4 N3 C6 C9 179.7(4) . .
Cu1 N3 C6 C9 -11.8(7) . .
N3 C6 C7 C8 0.3(5) . .
C9 C6 C7 C8 180.0(5) . .
N3 N4 C8 C7 -0.6(5) . .
Cu2 N4 C8 C7 -175.9(3) . .
N3 N4 C8 C10 175.6(4) . .
Cu2 N4 C8 C10 0.3(6) . .
C6 C7 C8 N4 0.2(5) . .
C6 C7 C8 C10 -175.7(4) . .
N3 C6 C9 F8 161.5(4) . .
C7 C6 C9 F8 -18.1(7) . .
N3 C6 C9 F7 -78.2(6) . .
C7 C6 C9 F7 102.2(5) . .
N3 C6 C9 F9 41.6(6) . .
C7 C6 C9 F9 -137.9(4) . .
N4 C8 C10 F12 84.7(5) . .
C7 C8 C10 F12 -99.8(5) . .
N4 C8 C10 F11 -155.2(4) . .
C7 C8 C10 F11 20.3(6) . .
N4 C8 C10 F10 -36.6(6) . .
C7 C8 C10 F10 138.9(4) . .
N6 N5 C11 C12 0.9(5) . .
Cu2 N5 C11 C12 -165.0(3) . .
N6 N5 C11 C14 -179.1(4) . .
Cu2 N5 C11 C14 14.9(6) . .
N5 C11 C12 C13 -0.5(5) . .
C14 C11 C12 C13 179.5(4) . .
N5 N6 C13 C12 0.6(4) . .
Cu3 N6 C13 C12 174.0(3) . .
N5 N6 C13 C15 -179.7(4) . .
Cu3 N6 C13 C15 -6.3(6) . .
C11 C12 C13 N6 0.0(5) . .
C11 C12 C13 C15 -179.7(4) . .
N5 C11 C14 F15 69.5(5) . .
C12 C11 C14 F15 -110.6(5) . .
N5 C11 C14 F13 -51.7(6) . .
C12 C11 C14 F13 128.3(5) . .
N5 C11 C14 F14 -170.7(4) . .
C12 C11 C14 F14 9.3(7) . .
N6 C13 C15 F17 155.7(4) . .
C12 C13 C15 F17 -24.7(6) . .
N6 C13 C15 F18 34.9(6) . .
C12 C13 C15 F18 -145.5(4) . .
N6 C13 C15 F16 -84.8(5) . .
C12 C13 C15 F16 94.8(5) . .
O5 Cu4 O4 Cu6 41.6(6) . 2_665
N8 Cu4 O4 Cu6 -52.42(14) . 2_665
N9 Cu4 O4 Cu6 143.81(14) . 2_665
O6 Cu5 O5 Cu4 -45.9(5) . .
N10 Cu5 O5 Cu4 53.55(14) . .
N11 Cu5 O5 Cu4 -141.95(14) . .
O4 Cu4 O5 Cu5 51.4(6) . .
N8 Cu4 O5 Cu5 144.21(14) . .
N9 Cu4 O5 Cu5 -52.16(14) . .
O5 Cu5 O6 Cu6 -44.5(5) . .
N10 Cu5 O6 Cu6 -142.11(14) . .
N11 Cu5 O6 Cu6 53.27(14) . .
O4 Cu6 O6 Cu5 40.1(7) 2_665 .
N7 Cu6 O6 Cu5 143.53(14) 2_665 .
N12 Cu6 O6 Cu5 -52.79(14) . .
C16 N7 N8 C18 0.0(4) . .
Cu6 N7 N8 C18 172.6(2) 2_665 .
C16 N7 N8 Cu4 -176.7(2) . .
Cu6 N7 N8 Cu4 -4.1(3) 2_665 .
O4 Cu4 N8 C18 -141.3(4) . .
O5 Cu4 N8 C18 51.6(4) . .
N9 Cu4 N8 C18 -41.4(7) . .
O4 Cu4 N8 N7 34.1(3) . .
O5 Cu4 N8 N7 -133.0(3) . .
N9 Cu4 N8 N7 133.9(4) . .
O4 Cu4 N9 C21 57.0(4) . .
O5 Cu4 N9 C21 -135.6(4) . .
N8 Cu4 N9 C21 -41.0(7) . .
O4 Cu4 N9 N10 -138.4(3) . .
O5 Cu4 N9 N10 28.9(3) . .
N8 Cu4 N9 N10 123.5(5) . .
C21 N9 N10 C23 -0.3(4) . .
Cu4 N9 N10 C23 -169.1(3) . .
C21 N9 N10 Cu5 172.9(3) . .
Cu4 N9 N10 Cu5 4.1(3) . .
O6 Cu5 N10 N9 129.1(3) . .
O5 Cu5 N10 N9 -34.9(3) . .
N11 Cu5 N10 N9 -132.2(5) . .
O6 Cu5 N10 C23 -60.3(4) . .
O5 Cu5 N10 C23 135.6(4) . .
N11 Cu5 N10 C23 38.4(8) . .
O6 Cu5 N11 C26 140.3(4) . .
O5 Cu5 N11 C26 -55.7(4) . .
N10 Cu5 N11 C26 39.8(8) . .
O6 Cu5 N11 N12 -31.8(3) . .
O5 Cu5 N11 N12 132.1(3) . .
N10 Cu5 N11 N12 -132.3(5) . .
C26 N11 N12 C28 0.2(4) . .
Cu5 N11 N12 C28 174.5(3) . .
C26 N11 N12 Cu6 -174.0(3) . .
Cu5 N11 N12 Cu6 0.3(3) . .
O6 Cu6 N12 C28 -140.8(4) . .
O4 Cu6 N12 C28 49.9(4) 2_665 .
N7 Cu6 N12 C28 -45.4(7) 2_665 .
O6 Cu6 N12 N11 31.1(3) . .
O4 Cu6 N12 N11 -138.2(3) 2_665 .
N7 Cu6 N12 N11 126.6(4) 2_665 .
N8 N7 C16 C17 0.4(4) . .
Cu6 N7 C16 C17 -170.0(3) 2_665 .
N8 N7 C16 C19 -178.2(4) . .
Cu6 N7 C16 C19 11.5(6) 2_665 .
N7 C16 C17 C18 -0.6(5) . .
C19 C16 C17 C18 177.9(4) . .
N7 N8 C18 C17 -0.4(5) . .
Cu4 N8 C18 C17 175.2(3) . .
N7 N8 C18 C20 178.7(4) . .
Cu4 N8 C18 C20 -5.7(6) . .
C16 C17 C18 N8 0.6(5) . .
C16 C17 C18 C20 -178.4(4) . .
N7 C16 C19 F20 -170.7(4) . .
C17 C16 C19 F20 11.0(6) . .
N7 C16 C19 F19 -49.5(5) . .
C17 C16 C19 F19 132.2(4) . .
N7 C16 C19 F21 70.9(5) . .
C17 C16 C19 F21 -107.5(5) . .
N8 C18 C20 F22 38.5(5) . .
C17 C18 C20 F22 -142.7(4) . .
N8 C18 C20 F23 -82.6(5) . .
C17 C18 C20 F23 96.3(5) . .
N8 C18 C20 F24 158.5(4) . .
C17 C18 C20 F24 -22.7(6) . .
N10 N9 C21 C22 0.2(5) . .
Cu4 N9 C21 C22 165.6(3) . .
N10 N9 C21 C24 -178.0(4) . .
Cu4 N9 C21 C24 -12.6(6) . .
N9 C21 C22 C23 -0.1(5) . .
C24 C21 C22 C23 178.0(4) . .
N9 N10 C23 C22 0.2(5) . .
Cu5 N10 C23 C22 -170.9(3) . .
N9 N10 C23 C25 177.5(4) . .
Cu5 N10 C23 C25 6.4(7) . .
C21 C22 C23 N10 -0.1(5) . .
C21 C22 C23 C25 -177.1(4) . .
N9 C21 C24 F25 165.3(4) . .
C22 C21 C24 F25 -12.6(7) . .
N9 C21 C24 F27 44.5(6) . .
C22 C21 C24 F27 -133.3(5) . .
N9 C21 C24 F26 -75.4(5) . .
C22 C21 C24 F26 106.7(5) . .
N10 C23 C25 F28 -163.1(4) . .
C22 C23 C25 F28 13.7(7) . .
N10 C23 C25 F29 76.7(5) . .
C22 C23 C25 F29 -106.6(5) . .
N10 C23 C25 F30 -42.2(6) . .
C22 C23 C25 F30 134.5(5) . .
N12 N11 C26 C27 -0.8(5) . .
Cu5 N11 C26 C27 -173.3(3) . .
N12 N11 C26 C29 177.5(4) . .
Cu5 N11 C26 C29 4.9(7) . .
N11 C26 C27 C28 1.0(5) . .
C29 C26 C27 C28 -177.1(4) . .
N11 N12 C28 C27 0.5(5) . .
Cu6 N12 C28 C27 172.9(3) . .
N11 N12 C28 C30 -178.2(4) . .
Cu6 N12 C28 C30 -5.7(7) . .
C26 C27 C28 N12 -0.9(5) . .
C26 C27 C28 C30 177.6(5) . .
N11 C26 C29 F33 -162.2(4) . .
C27 C26 C29 F33 15.8(7) . .
N11 C26 C29 F31 78.6(5) . .
C27 C26 C29 F31 -103.4(5) . .
N11 C26 C29 F32 -41.8(6) . .
C27 C26 C29 F32 136.1(5) . .
N12 C28 C30 F34 39.3(6) . .
C27 C28 C30 F34 -139.1(5) . .
N12 C28 C30 F35 -82.3(5) . .
C27 C28 C30 F35 99.3(5) . .
N12 C28 C30 F36 159.4(4) . .
C27 C28 C30 F36 -19.0(7) . .
C35 N13 C31 C32 51.3(5) . .
C39 N13 C31 C32 -67.7(5) . .
C43 N13 C31 C32 171.9(4) . .
N13 C31 C32 C33 175.6(4) . .
C31 C32 C33 C34 66.6(6) . .
C39 N13 C35 C36 178.9(4) . .
C43 N13 C35 C36 -60.3(5) . .
C31 N13 C35 C36 59.1(5) . .
N13 C35 C36 C37A -155.4(8) . .
N13 C35 C36 C37 179.7(5) . .
C37A C36 C37 C38 61(2) . .
C35 C36 C37 C38 -168.1(7) . .
C35 C36 C37A C38A -75.6(18) . .
C37 C36 C37A C38A -16.3(16) . .
C35 N13 C39 C40 62.9(5) . .
C43 N13 C39 C40 -57.4(5) . .
C31 N13 C39 C40 -176.1(4) . .
N13 C39 C40 C41 170.8(4) . .
C39 C40 C41 C42 -176.5(4) . .
C35 N13 C43 C44 -167.3(4) . .
C39 N13 C43 C44 -48.1(5) . .
C31 N13 C43 C44 71.3(5) . .
N13 C43 C44 C45 -174.2(4) . .
C43 C44 C45 C46 -174.7(4) . .
C47 C48 C49 C50 -173.1(8) . .
C48 C49 C50 C51 -168.6(8) . .
C49 C50 C51 C52 -175.6(8) . .
C53 C54 C55 C56 -171.1(16) . .
C54 C55 C56 C57 -168.8(12) . .
C55 C56 C57 C58 -72.5(18) . .
C53A C54A C55A C56A -172(2) . .
C54A C55A C56A C57A -68(2) . .
C55A C56A C57A C58A -177.9(17) . .
