#------------------------------------------------------------------------------
#$Date: 2020-04-23 21:35:51 +0300 (Thu, 23 Apr 2020) $
#$Revision: 251083 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517603.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_4517603
loop_
_publ_author_name
'Thomas, Kolle E.'
'Settineri, Nicholas S.'
'Teat, Simon J.'
'Steene, Erik'
'Ghosh, Abhik'
_publ_section_title
;
 Molecular Structure of Copper and μ-Oxodiiron Octafluorocorrole
 Derivatives: Insights into Ligand Noninnocence
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c01035
_journal_year                    2020
_chemical_formula_moiety
'C37 H15 Cu F8 N4, 0.71(C H Cl3), 0.14(C H3 O)'
_chemical_formula_sum            'C37.86 H16.14 Cl2.14 Cu F8 N4 O0.14'
_chemical_formula_weight         820.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.819(3)
_cell_angle_gamma                90
_cell_formula_units_Z            28
_cell_length_a                   23.636(2)
_cell_length_b                   34.020(3)
_cell_length_c                   30.888(3)
_cell_measurement_reflns_used    9562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.4273
_cell_measurement_theta_min      2.1714
_cell_volume                     24218(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 w/PHOTON-II CMOS'
_diffrn_measurement_method       'ω/q shutterless scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            384508
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        21.498
_diffrn_reflns_theta_max         21.498
_diffrn_reflns_theta_min         1.183
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       needle
_exptl_crystal_F_000             11476
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3358
_refine_ls_number_reflns         25642
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0922P)²+226.4583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22330
_reflns_number_total             25642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c01035_si_002.cif
_cod_data_source_block           CuF8_TPC_2_a
_cod_original_cell_volume        24218(3)
_cod_database_code               4517603
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.768
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl4) = Uanis(Cl15)
Uanis(O1B) = Uanis(O1A)
3. Rigid body (RIGU) restrains
 Cl5, Cl6, Cl16, C39
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 Cl13, Cl14, Cl4, C42
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Sof(O1A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(O1B)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(1)
 Sof(Cl15)=1-FVAR(2)
 Sof(Cl4)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C38(H38), C42(H42), C39(H39), C41(H41), C40(H40)
5.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
 C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B), C25B(H25B), C27B(H27B),
 C28B(H28B), C29B(H29B), C30B(H30B), C31B(H31B), C33B(H33B), C34B(H34B),
 C35B(H35B), C36B(H36B), C37B(H37B), C21C(H21C), C22C(H22C), C23C(H23C),
 C24C(H24C), C25C(H25C), C27C(H27C), C28C(H28C), C29C(H29C), C30C(H30C),
 C31C(H31C), C33C(H33C), C34C(H34C), C35C(H35C), C36C(H36C), C37C(H37C),
 C21D(H21D), C22D(H22D), C23D(H23D), C24D(H24D), C25D(H25D), C27D(H27D),
 C28D(H28D), C29D(H29D), C30D(H30D), C31D(H31D), C33D(H33D), C34D(H34D),
 C35D(H35D), C36D(H36D), C37D(H37D), C21E(H21E), C22E(H22E), C23E(H23E),
 C24E(H24E), C25E(H25E), C27E(H27E), C28E(H28E), C29E(H29E), C30E(H30E),
 C31E(H31E), C33E(H33E), C34E(H34E), C35E(H35E), C36E(H36E), C37E(H37E),
 C21F(H21F), C22F(H22F), C23F(H23F), C24F(H24F), C25F(H25F), C27F(H27F),
 C28F(H28F), C29F(H29F), C30F(H30F), C31F(H31F), C33F(H33F), C34F(H34F),
 C35F(H35F), C36F(H36F), C37F(H37F), C21G(H21G), C22G(H22G), C23G(H23G),
 C24G(H24G), C25G(H25G), C27G(H27G), C28G(H28G), C29G(H29G), C30G(H30G),
 C31G(H31G), C33G(H33G), C34G(H34G), C35G(H35G), C36G(H36G), C37G(H37G)
5.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C43(H43D,H43E,H43F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21997(4) 0.11855(3) 0.23312(4) 0.0423(3) Uani 1 1 d . . . . .
F1 F 0.2255(2) 0.26256(15) 0.28931(18) 0.0520(13) Uani 1 1 d . . . . .
F2 F 0.2414(2) 0.21656(16) 0.37122(18) 0.0552(14) Uani 1 1 d . . . . .
F3 F 0.2971(3) 0.04858(16) 0.38787(19) 0.0661(16) Uani 1 1 d . . . . .
F4 F 0.2754(3) -0.01304(17) 0.3227(2) 0.0765(18) Uani 1 1 d . . . . .
F5 F 0.1595(3) -0.01095(16) 0.14129(19) 0.0662(16) Uani 1 1 d . . . . .
F6 F 0.1398(2) 0.05153(16) 0.07744(19) 0.0611(15) Uani 1 1 d . . . . .
F7 F 0.2024(2) 0.21850(15) 0.09654(18) 0.0557(14) Uani 1 1 d . . . . .
F8 F 0.2226(2) 0.26288(15) 0.17947(18) 0.0537(14) Uani 1 1 d . . . . .
N1 N 0.2405(3) 0.1601(2) 0.2746(3) 0.0430(19) Uani 1 1 d . . . . .
N2 N 0.2259(3) 0.0818(2) 0.2805(3) 0.0461(19) Uani 1 1 d . . . . .
N3 N 0.2110(3) 0.0820(2) 0.1847(3) 0.0445(19) Uani 1 1 d . . . . .
N4 N 0.2026(3) 0.1612(2) 0.1921(3) 0.0425(19) Uani 1 1 d . . . . .
C1 C 0.2283(3) 0.1973(3) 0.2573(3) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.2312(3) 0.2225(3) 0.2933(3) 0.044(2) Uani 1 1 d . . . . .
C3 C 0.2407(4) 0.2021(3) 0.3305(3) 0.046(2) Uani 1 1 d . . . . .
C4 C 0.2458(4) 0.1612(3) 0.3199(3) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.2525(4) 0.1270(3) 0.3457(3) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.2488(4) 0.0896(3) 0.3247(3) 0.048(2) Uani 1 1 d . . . . .
C7 C 0.2699(4) 0.0533(3) 0.3457(3) 0.052(3) Uani 1 1 d . . . . .
C8 C 0.2599(4) 0.0251(3) 0.3147(4) 0.058(3) Uani 1 1 d . . . . .
C9 C 0.2339(4) 0.0420(3) 0.2733(3) 0.047(2) Uani 1 1 d . . . . .
C10 C 0.2177(4) 0.0231(3) 0.2317(4) 0.052(3) Uani 1 1 d . . . . .
C11 C 0.2031(4) 0.0422(3) 0.1917(3) 0.048(2) Uani 1 1 d . . . . .
C12 C 0.1754(4) 0.0262(3) 0.1498(3) 0.050(3) Uani 1 1 d . . . . .
C13 C 0.1671(4) 0.0554(3) 0.1198(3) 0.049(3) Uani 1 1 d . . . . .
C14 C 0.1892(4) 0.0910(3) 0.1409(3) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.1873(4) 0.1286(3) 0.1217(3) 0.048(3) Uani 1 1 d . . . . .
C16 C 0.1963(3) 0.1627(3) 0.1469(3) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.2033(3) 0.2035(3) 0.1368(3) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.2143(3) 0.2240(3) 0.1755(3) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.2151(3) 0.1974(3) 0.2103(3) 0.044(2) Uani 1 1 d . . . . .
C20 C 0.2651(4) 0.1293(3) 0.3943(3) 0.046(2) Uani 1 1 d . . . . .
C21 C 0.2303(4) 0.1082(3) 0.4187(3) 0.052(3) Uani 1 1 d . . . . .
H21 H 0.1989 0.0924 0.4034 0.063 Uiso 1 1 calc R . . . .
C22 C 0.2417(4) 0.1104(3) 0.4629(4) 0.057(3) Uani 1 1 d . . . . .
H22 H 0.2176 0.0971 0.4790 0.069 Uiso 1 1 calc R . . . .
C23 C 0.2885(5) 0.1322(3) 0.4856(4) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.2972 0.1325 0.5171 0.081 Uiso 1 1 calc R . . . .
C24 C 0.3219(5) 0.1531(3) 0.4638(3) 0.061(3) Uani 1 1 d . . . . .
H24 H 0.3528 0.1687 0.4799 0.073 Uiso 1 1 calc R . . . .
C25 C 0.3111(4) 0.1516(3) 0.4179(4) 0.055(3) Uani 1 1 d . . . . .
H25 H 0.3350 0.1659 0.4024 0.066 Uiso 1 1 calc R . . . .
C26 C 0.2176(5) -0.0217(3) 0.2312(3) 0.058(3) Uani 1 1 d . . . . .
C27 C 0.1692(5) -0.0415(3) 0.2368(3) 0.065(3) Uani 1 1 d . . . . .
H27 H 0.1364 -0.0272 0.2412 0.079 Uiso 1 1 calc R . . . .
C28 C 0.1679(6) -0.0817(4) 0.2361(4) 0.082(4) Uani 1 1 d . . . . .
H28 H 0.1343 -0.0954 0.2399 0.098 Uiso 1 1 calc R . . . .
C29 C 0.2154(8) -0.1018(4) 0.2299(4) 0.096(5) Uani 1 1 d . . . . .
H29 H 0.2145 -0.1297 0.2289 0.115 Uiso 1 1 calc R . . . .
C30 C 0.2641(8) -0.0826(4) 0.2251(5) 0.100(5) Uani 1 1 d . . . . .
H30 H 0.2968 -0.0971 0.2209 0.120 Uiso 1 1 calc R . . . .
C31 C 0.2663(6) -0.0416(4) 0.2265(4) 0.083(4) Uani 1 1 d . . . . .
H31 H 0.3005 -0.0278 0.2243 0.100 Uiso 1 1 calc R . . . .
C32 C 0.1752(4) 0.1318(3) 0.0723(3) 0.052(3) Uani 1 1 d . . . . .
C33 C 0.1307(4) 0.1557(3) 0.0494(3) 0.057(3) Uani 1 1 d . . . . .
H33 H 0.1071 0.1700 0.0652 0.069 Uiso 1 1 calc R . . . .
C34 C 0.1209(5) 0.1586(3) 0.0040(4) 0.071(3) Uani 1 1 d . . . . .
H34 H 0.0902 0.1747 -0.0115 0.085 Uiso 1 1 calc R . . . .
C35 C 0.1552(6) 0.1382(3) -0.0199(4) 0.072(3) Uani 1 1 d . . . . .
H35 H 0.1490 0.1409 -0.0512 0.086 Uiso 1 1 calc R . . . .
C36 C 0.1984(5) 0.1141(3) 0.0032(4) 0.062(3) Uani 1 1 d . . . . .
H36 H 0.2215 0.0993 -0.0124 0.075 Uiso 1 1 calc R . . . .
C37 C 0.2085(4) 0.1112(3) 0.0488(3) 0.055(3) Uani 1 1 d . . . . .
H37 H 0.2388 0.0947 0.0642 0.066 Uiso 1 1 calc R . . . .
Cu2 Cu 0.35722(4) 0.19028(3) 0.19071(3) 0.0399(3) Uani 1 1 d . . . . .
F1B F 0.3768(2) 0.11128(15) 0.33670(17) 0.0495(13) Uani 1 1 d . . . . .
F2B F 0.3663(2) 0.04931(15) 0.26978(18) 0.0559(14) Uani 1 1 d . . . . .
F3B F 0.3751(2) 0.07115(16) 0.08388(17) 0.0579(14) Uani 1 1 d . . . . .
F4B F 0.3580(2) 0.14015(16) 0.02938(18) 0.0621(15) Uani 1 1 d . . . . .
F5B F 0.3027(2) 0.29621(15) 0.06405(17) 0.0528(13) Uani 1 1 d . . . . .
F6B F 0.3065(2) 0.33832(16) 0.14516(17) 0.0580(14) Uani 1 1 d . . . . .
F7B F 0.3889(2) 0.28860(15) 0.32964(16) 0.0477(13) Uani 1 1 d . . . . .
F8B F 0.39818(19) 0.20759(15) 0.36200(16) 0.0472(13) Uani 1 1 d . . . . .
N1B N 0.3749(3) 0.1462(2) 0.2293(2) 0.0386(18) Uani 1 1 d . . . . .
N2B N 0.3431(3) 0.1569(2) 0.1397(2) 0.0428(19) Uani 1 1 d . . . . .
N3B N 0.3557(3) 0.2396(2) 0.1613(2) 0.0405(18) Uani 1 1 d . . . . .
N4B N 0.3579(3) 0.2162(2) 0.2453(2) 0.0372(18) Uani 1 1 d . . . . .
C1B C 0.3744(3) 0.1525(3) 0.2719(3) 0.041(2) Uani 1 1 d . . . . .
C2B C 0.3739(4) 0.1167(3) 0.2930(3) 0.043(2) Uani 1 1 d . . . . .
C3B C 0.3706(4) 0.0877(3) 0.2621(3) 0.048(2) Uani 1 1 d . . . . .
C4B C 0.3692(4) 0.1064(3) 0.2209(3) 0.046(2) Uani 1 1 d . . . . .
C5B C 0.3622(4) 0.0909(3) 0.1774(3) 0.045(2) Uani 1 1 d . . . . .
C6B C 0.3550(3) 0.1168(3) 0.1407(3) 0.043(2) Uani 1 1 d . . . . .
C7B C 0.3619(4) 0.1071(3) 0.0970(3) 0.051(3) Uani 1 1 d . . . . .
C8B C 0.3550(4) 0.1389(3) 0.0716(3) 0.047(2) Uani 1 1 d . . . . .
C9B C 0.3439(4) 0.1718(3) 0.0977(3) 0.043(2) Uani 1 1 d . . . . .
C10B C 0.3394(3) 0.2109(3) 0.0862(3) 0.038(2) Uani 1 1 d . . . . .
C11B C 0.3402(3) 0.2423(3) 0.1152(3) 0.044(2) Uani 1 1 d . . . . .
C12B C 0.3217(4) 0.2817(3) 0.1050(3) 0.042(2) Uani 1 1 d . . . . .
C13B C 0.3239(4) 0.3010(3) 0.1428(3) 0.048(2) Uani 1 1 d . . . . .
C14B C 0.3470(4) 0.2758(3) 0.1788(3) 0.042(2) Uani 1 1 d . . . . .
C15B C 0.3547(3) 0.2852(3) 0.2247(3) 0.044(2) Uani 1 1 d . . . . .
C16B C 0.3622(3) 0.2561(3) 0.2566(3) 0.036(2) Uani 1 1 d . . . . .
C17B C 0.3784(3) 0.2563(3) 0.3039(3) 0.040(2) Uani 1 1 d . . . . .
C18B C 0.3841(4) 0.2193(3) 0.3190(3) 0.041(2) Uani 1 1 d . . . . .
C19B C 0.3728(3) 0.1936(3) 0.2817(3) 0.040(2) Uani 1 1 d . . . . .
C20B C 0.3635(4) 0.0483(3) 0.1713(3) 0.049(2) Uani 1 1 d . . . . .
C21B C 0.3166(4) 0.0299(3) 0.1418(3) 0.054(3) Uani 1 1 d . . . . .
H21B H 0.2849 0.0451 0.1263 0.064 Uiso 1 1 calc R . . . .
C22B C 0.3171(4) -0.0107(3) 0.1357(4) 0.056(3) Uani 1 1 d . . . . .
H22B H 0.2852 -0.0233 0.1167 0.067 Uiso 1 1 calc R . . . .
C23B C 0.3639(5) -0.0323(3) 0.1574(4) 0.073(3) Uani 1 1 d . . . . .
H23B H 0.3646 -0.0599 0.1526 0.087 Uiso 1 1 calc R . . . .
C24B C 0.4096(5) -0.0149(3) 0.1859(4) 0.074(3) Uani 1 1 d . . . . .
H24B H 0.4413 -0.0304 0.2009 0.088 Uiso 1 1 calc R . . . .
C25B C 0.4097(4) 0.0255(3) 0.1929(4) 0.065(3) Uani 1 1 d . . . . .
H25B H 0.4416 0.0375 0.2126 0.078 Uiso 1 1 calc R . . . .
C26B C 0.3356(4) 0.2208(3) 0.0385(3) 0.044(2) Uani 1 1 d . . . . .
C27B C 0.2839(4) 0.2176(3) 0.0069(4) 0.058(3) Uani 1 1 d . . . . .
H27B H 0.2499 0.2082 0.0151 0.070 Uiso 1 1 calc R . . . .
C28B C 0.2823(4) 0.2282(3) -0.0364(3) 0.059(3) Uani 1 1 d . . . . .
H28B H 0.2465 0.2270 -0.0577 0.071 Uiso 1 1 calc R . . . .
C29B C 0.3320(4) 0.2405(3) -0.0497(3) 0.049(2) Uani 1 1 d . . . . .
H29B H 0.3306 0.2466 -0.0800 0.059 Uiso 1 1 calc R . . . .
C30B C 0.3828(4) 0.2436(3) -0.0188(3) 0.049(2) Uani 1 1 d . . . . .
H30B H 0.4170 0.2520 -0.0275 0.058 Uiso 1 1 calc R . . . .
C31B C 0.3849(4) 0.2346(3) 0.0260(3) 0.045(2) Uani 1 1 d . . . . .
H31B H 0.4200 0.2380 0.0476 0.054 Uiso 1 1 calc R . . . .
C32B C 0.3517(4) 0.3269(3) 0.2377(3) 0.039(2) Uani 1 1 d . . . . .
C33B C 0.3132(4) 0.3391(3) 0.2617(3) 0.048(2) Uani 1 1 d . . . . .
H33B H 0.2887 0.3204 0.2712 0.057 Uiso 1 1 calc R . . . .
C34B C 0.3092(4) 0.3778(3) 0.2724(3) 0.054(3) Uani 1 1 d . . . . .
H34B H 0.2813 0.3857 0.2886 0.065 Uiso 1 1 calc R . . . .
C35B C 0.3450(4) 0.4056(3) 0.2600(3) 0.049(2) Uani 1 1 d . . . . .
H35B H 0.3425 0.4323 0.2681 0.058 Uiso 1 1 calc R . . . .
C36B C 0.3846(4) 0.3940(3) 0.2356(3) 0.047(2) Uani 1 1 d . . . . .
H36B H 0.4095 0.4128 0.2267 0.057 Uiso 1 1 calc R . . . .
C37B C 0.3879(4) 0.3549(3) 0.2243(3) 0.042(2) Uani 1 1 d . . . . .
H37B H 0.4149 0.3469 0.2073 0.051 Uiso 1 1 calc R . . . .
Cu3 Cu 0.52023(4) 0.22282(4) 0.28042(3) 0.0424(3) Uani 1 1 d . . . . .
F1C F 0.4857(2) 0.11543(17) 0.15832(16) 0.0537(14) Uani 1 1 d . . . . .
F2C F 0.4803(2) 0.18784(17) 0.10684(16) 0.0544(14) Uani 1 1 d . . . . .
F3C F 0.5518(2) 0.34339(17) 0.18150(16) 0.0575(14) Uani 1 1 d . . . . .
F4C F 0.5647(2) 0.37269(18) 0.27002(17) 0.0605(15) Uani 1 1 d . . . . .
F5C F 0.5081(2) 0.30409(16) 0.42265(16) 0.0552(14) Uani 1 1 d . . . . .
F6C F 0.5105(2) 0.22270(16) 0.44978(16) 0.0550(14) Uani 1 1 d . . . . .
F7C F 0.5340(2) 0.07888(17) 0.35317(17) 0.0588(14) Uani 1 1 d . . . . .
F8C F 0.5187(2) 0.07196(17) 0.25732(17) 0.0551(14) Uani 1 1 d . . . . .
N1C N 0.5180(3) 0.2003(3) 0.2233(2) 0.047(2) Uani 1 1 d . . . . .
N2C N 0.5126(3) 0.2751(2) 0.2554(2) 0.0454(19) Uani 1 1 d . . . . .
N3C N 0.5360(3) 0.2365(2) 0.3417(2) 0.0404(18) Uani 1 1 d . . . . .
N4C N 0.5118(3) 0.1690(2) 0.2949(2) 0.0406(18) Uani 1 1 d . . . . .
C1C C 0.5084(3) 0.1621(3) 0.2201(3) 0.042(2) Uani 1 1 d . . . . .
C2C C 0.4942(3) 0.1523(3) 0.1743(3) 0.044(2) Uani 1 1 d . . . . .
C3C C 0.4934(3) 0.1855(3) 0.1513(3) 0.043(2) Uani 1 1 d . . . . .
C4C C 0.5075(3) 0.2180(3) 0.1809(3) 0.045(3) Uani 1 1 d . . . . .
C5C C 0.5095(3) 0.2585(3) 0.1763(3) 0.044(2) Uani 1 1 d . . . . .
C6C C 0.5190(4) 0.2840(3) 0.2134(3) 0.047(3) Uani 1 1 d . . . . .
C7C C 0.5384(4) 0.3239(3) 0.2153(3) 0.045(2) Uani 1 1 d . . . . .
C8C C 0.5441(4) 0.3374(3) 0.2553(3) 0.046(2) Uani 1 1 d . . . . .
C9C C 0.5287(4) 0.3073(3) 0.2826(3) 0.046(2) Uani 1 1 d . . . . .
C10C C 0.5309(4) 0.3086(3) 0.3289(3) 0.048(2) Uani 1 1 d . . . . .
C11C C 0.5290(3) 0.2749(3) 0.3547(3) 0.043(2) Uani 1 1 d . . . . .
C12C C 0.5205(4) 0.2733(3) 0.3991(3) 0.048(3) Uani 1 1 d . . . . .
C13C C 0.5214(4) 0.2355(3) 0.4113(3) 0.047(2) Uani 1 1 d . . . . .
C14C C 0.5301(3) 0.2115(3) 0.3762(3) 0.042(2) Uani 1 1 d . . . . .
C15C C 0.5295(3) 0.1699(3) 0.3751(3) 0.047(3) Uani 1 1 d . . . . .
C16C C 0.5219(3) 0.1493(3) 0.3354(3) 0.045(2) Uani 1 1 d . . . . .
C17C C 0.5251(4) 0.1089(3) 0.3246(3) 0.048(2) Uani 1 1 d . . . . .
C18C C 0.5193(4) 0.1053(3) 0.2801(3) 0.049(3) Uani 1 1 d . . . . .
C19C C 0.5121(3) 0.1429(3) 0.2618(3) 0.041(2) Uani 1 1 d . . . . .
C20C C 0.5038(4) 0.2761(3) 0.1311(3) 0.048(2) Uani 1 1 d . . . . .
C21C C 0.4650(4) 0.3057(3) 0.1169(3) 0.047(2) Uani 1 1 d . . . . .
H21C H 0.4412 0.3147 0.1359 0.056 Uiso 1 1 calc R . . . .
C22C C 0.4594(4) 0.3229(3) 0.0754(3) 0.056(3) Uani 1 1 d . . . . .
H22C H 0.4325 0.3436 0.0662 0.067 Uiso 1 1 calc R . . . .
C23C C 0.4935(4) 0.3094(3) 0.0479(3) 0.054(3) Uani 1 1 d . . . . .
H23C H 0.4899 0.3205 0.0192 0.064 Uiso 1 1 calc R . . . .
C24C C 0.5326(4) 0.2798(3) 0.0617(3) 0.049(3) Uani 1 1 d . . . . .
H24C H 0.5565 0.2709 0.0427 0.059 Uiso 1 1 calc R . . . .
C25C C 0.5377(4) 0.2627(3) 0.1032(3) 0.046(2) Uani 1 1 d . . . . .
H25C H 0.5645 0.2419 0.1124 0.055 Uiso 1 1 calc R . . . .
C26C C 0.5346(4) 0.3476(3) 0.3500(3) 0.045(2) Uani 1 1 d . . . . .
C27C C 0.4906(4) 0.3754(3) 0.3361(3) 0.057(3) Uani 1 1 d . . . . .
H27C H 0.4583 0.3689 0.3129 0.069 Uiso 1 1 calc R . . . .
C28C C 0.4932(4) 0.4116(3) 0.3553(3) 0.056(3) Uani 1 1 d . . . . .
H28C H 0.4632 0.4303 0.3454 0.067 Uiso 1 1 calc R . . . .
C29C C 0.5401(5) 0.4208(3) 0.3893(3) 0.058(3) Uani 1 1 d . . . . .
H29C H 0.5424 0.4457 0.4033 0.070 Uiso 1 1 calc R . . . .
C30C C 0.5822(4) 0.3941(3) 0.4024(3) 0.053(3) Uani 1 1 d . . . . .
H30C H 0.6145 0.4008 0.4255 0.063 Uiso 1 1 calc R . . . .
C31C C 0.5803(4) 0.3580(3) 0.3838(3) 0.051(3) Uani 1 1 d . . . . .
H31C H 0.6108 0.3398 0.3941 0.061 Uiso 1 1 calc R . . . .
C32C C 0.5357(4) 0.1476(3) 0.4169(3) 0.044(2) Uani 1 1 d . . . . .
C33C C 0.4934(4) 0.1212(3) 0.4236(3) 0.057(3) Uani 1 1 d . . . . .
H33C H 0.4591 0.1177 0.4010 0.068 Uiso 1 1 calc R . . . .
C34C C 0.5004(5) 0.1002(3) 0.4622(3) 0.062(3) Uani 1 1 d . . . . .
H34C H 0.4712 0.0821 0.4659 0.074 Uiso 1 1 calc R . . . .
C35C C 0.5486(4) 0.1047(3) 0.4954(3) 0.055(3) Uani 1 1 d . . . . .
H35C H 0.5523 0.0906 0.5225 0.065 Uiso 1 1 calc R . . . .
C36C C 0.5921(4) 0.1301(3) 0.4895(3) 0.051(3) Uani 1 1 d . . . . .
H36C H 0.6268 0.1321 0.5118 0.061 Uiso 1 1 calc R . . . .
C37C C 0.5853(4) 0.1525(3) 0.4510(3) 0.048(2) Uani 1 1 d . . . . .
H37C H 0.6142 0.1710 0.4478 0.057 Uiso 1 1 calc R . . . .
Cu4 Cu 0.65684(4) 0.13105(3) 0.27682(3) 0.0399(3) Uani 1 1 d . . . . .
F1D F 0.64085(19) 0.26221(14) 0.18859(15) 0.0426(12) Uani 1 1 d . . . . .
F2D F 0.6660(2) 0.28869(16) 0.28099(16) 0.0486(13) Uani 1 1 d . . . . .
F3D F 0.7466(2) 0.1890(2) 0.43527(17) 0.0720(18) Uani 1 1 d . . . . .
F4D F 0.7350(3) 0.1064(2) 0.44748(17) 0.082(2) Uani 1 1 d . . . . .
F5D F 0.6137(3) -0.01010(17) 0.32923(18) 0.0740(18) Uani 1 1 d . . . . .
F6D F 0.5855(2) -0.01301(16) 0.23357(18) 0.0595(15) Uani 1 1 d . . . . .
F7D F 0.6273(2) 0.10052(14) 0.10354(15) 0.0450(12) Uani 1 1 d . . . . .
F8D F 0.63643(19) 0.18605(14) 0.11753(14) 0.0408(12) Uani 1 1 d . . . . .
N1D N 0.6694(3) 0.1855(2) 0.2675(2) 0.0360(17) Uani 1 1 d . . . . .
N2D N 0.6669(3) 0.1392(2) 0.3396(2) 0.0436(19) Uani 1 1 d . . . . .
N3D N 0.6563(3) 0.0750(2) 0.2779(2) 0.046(2) Uani 1 1 d . . . . .
N4D N 0.6328(3) 0.1314(2) 0.2137(2) 0.0363(17) Uani 1 1 d . . . . .
C1D C 0.6531(3) 0.1981(3) 0.2249(3) 0.042(2) Uani 1 1 d . . . . .
C2D C 0.6523(3) 0.2397(3) 0.2247(3) 0.035(2) Uani 1 1 d . . . . .
C3D C 0.6652(3) 0.2510(3) 0.2674(3) 0.042(2) Uani 1 1 d . . . . .
C4D C 0.6750(3) 0.2173(3) 0.2953(3) 0.042(2) Uani 1 1 d . . . . .
C5D C 0.6867(4) 0.2127(3) 0.3406(3) 0.046(2) Uani 1 1 d . . . . .
C6D C 0.6887(4) 0.1748(3) 0.3602(3) 0.051(3) Uani 1 1 d . . . . .
C7D C 0.7161(4) 0.1645(4) 0.4042(3) 0.057(3) Uani 1 1 d . . . . .
C8D C 0.7118(5) 0.1263(4) 0.4098(3) 0.062(3) Uani 1 1 d . . . . .
C9D C 0.6812(4) 0.1098(3) 0.3690(3) 0.052(3) Uani 1 1 d . . . . .
C10D C 0.6700(4) 0.0698(4) 0.3596(3) 0.059(3) Uani 1 1 d . . . . .
C11D C 0.6526(4) 0.0540(3) 0.3161(3) 0.055(3) Uani 1 1 d . . . . .
C12D C 0.6265(4) 0.0175(3) 0.3021(3) 0.052(3) Uani 1 1 d . . . . .
C13D C 0.6144(4) 0.0163(3) 0.2581(3) 0.049(2) Uani 1 1 d . . . . .
C14D C 0.6328(4) 0.0519(3) 0.2416(3) 0.041(2) Uani 1 1 d . . . . .
C15D C 0.6249(3) 0.0625(3) 0.1959(3) 0.038(2) Uani 1 1 d . . . . .
C16D C 0.6276(3) 0.1007(3) 0.1836(3) 0.035(2) Uani 1 1 d . . . . .
C17D C 0.6287(3) 0.1193(3) 0.1422(2) 0.036(2) Uani 1 1 d . . . . .
C18D C 0.6349(3) 0.1591(3) 0.1484(3) 0.037(2) Uani 1 1 d . . . . .
C19D C 0.6391(3) 0.1660(3) 0.1938(3) 0.035(2) Uani 1 1 d . . . . .
C20D C 0.7020(4) 0.2467(3) 0.3704(3) 0.052(3) Uani 1 1 d . . . . .
C21D C 0.6726(4) 0.2526(3) 0.4049(3) 0.050(3) Uani 1 1 d . . . . .
H21D H 0.6430 0.2349 0.4087 0.059 Uiso 1 1 calc R . . . .
C22D C 0.6872(4) 0.2842(3) 0.4329(3) 0.053(3) Uani 1 1 d . . . . .
H22D H 0.6669 0.2883 0.4558 0.064 Uiso 1 1 calc R . . . .
C23D C 0.7303(4) 0.3100(3) 0.4288(3) 0.056(3) Uani 1 1 d . . . . .
H23D H 0.7400 0.3315 0.4488 0.067 Uiso 1 1 calc R . . . .
C24D C 0.7597(4) 0.3043(3) 0.3947(3) 0.064(3) Uani 1 1 d . . . . .
H24D H 0.7890 0.3223 0.3911 0.077 Uiso 1 1 calc R . . . .
C25D C 0.7463(4) 0.2727(3) 0.3664(3) 0.056(3) Uani 1 1 d . . . . .
H25D H 0.7674 0.2685 0.3439 0.068 Uiso 1 1 calc R . . . .
C26D C 0.6763(5) 0.0417(3) 0.3972(3) 0.070(3) Uani 1 1 d . . . . .
C27D C 0.6428(6) 0.0460(4) 0.4296(3) 0.082(4) Uani 1 1 d . . . . .
H27D H 0.6147 0.0664 0.4273 0.099 Uiso 1 1 calc R . . . .
C28D C 0.6518(8) 0.0199(4) 0.4650(4) 0.124(7) Uani 1 1 d . . . . .
H28D H 0.6297 0.0225 0.4870 0.149 Uiso 1 1 calc R . . . .
C29D C 0.6917(11) -0.0092(5) 0.4685(5) 0.181(11) Uani 1 1 d . . . . .
H29D H 0.6975 -0.0266 0.4931 0.218 Uiso 1 1 calc R . . . .
C30D C 0.7241(9) -0.0139(5) 0.4368(5) 0.140(8) Uani 1 1 d . . . . .
H30D H 0.7515 -0.0347 0.4397 0.168 Uiso 1 1 calc R . . . .
C31D C 0.7174(7) 0.0109(4) 0.4011(4) 0.106(5) Uani 1 1 d . . . . .
H31D H 0.7400 0.0076 0.3794 0.127 Uiso 1 1 calc R . . . .
C32D C 0.6128(4) 0.0312(3) 0.1621(3) 0.043(2) Uani 1 1 d . . . . .
C33D C 0.6497(4) -0.0009(3) 0.1640(3) 0.043(2) Uani 1 1 d . . . . .
H33D H 0.6827 -0.0031 0.1878 0.052 Uiso 1 1 calc R . . . .
C34D C 0.6387(5) -0.0301(3) 0.1312(3) 0.055(3) Uani 1 1 d . . . . .
H34D H 0.6642 -0.0519 0.1327 0.066 Uiso 1 1 calc R . . . .
C35D C 0.5896(5) -0.0268(3) 0.0962(3) 0.053(3) Uani 1 1 d . . . . .
H35D H 0.5818 -0.0464 0.0736 0.064 Uiso 1 1 calc R . . . .
C36D C 0.5530(4) 0.0048(3) 0.0947(3) 0.054(3) Uani 1 1 d . . . . .
H36D H 0.5196 0.0067 0.0711 0.064 Uiso 1 1 calc R . . . .
C37D C 0.5637(4) 0.0338(3) 0.1265(3) 0.047(2) Uani 1 1 d . . . . .
H37D H 0.5380 0.0556 0.1245 0.056 Uiso 1 1 calc R . . . .
Cu5 Cu 0.78271(4) 0.11902(3) 0.18049(3) 0.0312(3) Uani 1 1 d . . . . .
F1E F 0.80431(18) 0.17010(13) 0.34131(14) 0.0369(11) Uani 1 1 d . . . . .
F2E F 0.8060(2) 0.08408(14) 0.35219(14) 0.0408(12) Uani 1 1 d . . . . .
F3E F 0.8278(2) -0.03103(15) 0.21732(16) 0.0528(13) Uani 1 1 d . . . . .
F4E F 0.8047(2) -0.02445(15) 0.12156(16) 0.0555(14) Uani 1 1 d . . . . .
F5E F 0.7073(2) 0.10010(15) 0.00820(15) 0.0507(13) Uani 1 1 d . . . . .
F6E F 0.6992(2) 0.18282(15) 0.02449(15) 0.0516(13) Uani 1 1 d . . . . .
F7E F 0.78746(19) 0.27669(13) 0.18355(14) 0.0394(11) Uani 1 1 d . . . . .
F8E F 0.80679(18) 0.24746(13) 0.27418(14) 0.0359(11) Uani 1 1 d . . . . .
N1E N 0.8048(3) 0.11721(19) 0.2437(2) 0.0306(16) Uani 1 1 d . . . . .
N2E N 0.7775(3) 0.0632(2) 0.1770(2) 0.0374(17) Uani 1 1 d . . . . .
N3E N 0.7736(3) 0.1294(2) 0.1188(2) 0.0345(17) Uani 1 1 d . . . . .
N4E N 0.7757(3) 0.1738(2) 0.1923(2) 0.0319(16) Uani 1 1 d . . . . .
C1E C 0.8010(3) 0.1510(3) 0.2647(3) 0.032(2) Uani 1 1 d . . . . .
C2E C 0.8037(3) 0.1429(3) 0.3095(2) 0.031(2) Uani 1 1 d . . . . .
C3E C 0.8061(3) 0.1035(3) 0.3146(2) 0.034(2) Uani 1 1 d . . . . .
C4E C 0.8062(3) 0.0861(2) 0.2724(3) 0.0293(19) Uani 1 1 d . . . . .
C5E C 0.8044(3) 0.0475(3) 0.2578(3) 0.036(2) Uani 1 1 d . . . . .
C6E C 0.7964(3) 0.0374(2) 0.2124(3) 0.033(2) Uani 1 1 d . . . . .
C7E C 0.8077(4) 0.0012(2) 0.1947(3) 0.036(2) Uani 1 1 d . . . . .
C8E C 0.7965(4) 0.0042(3) 0.1502(3) 0.042(2) Uani 1 1 d . . . . .
C9E C 0.7783(4) 0.0429(3) 0.1382(3) 0.040(2) Uani 1 1 d . . . . .
C10E C 0.7650(4) 0.0598(3) 0.0955(3) 0.038(2) Uani 1 1 d . . . . .
C11E C 0.7584(3) 0.1000(3) 0.0873(3) 0.039(2) Uani 1 1 d . . . . .
C12E C 0.7305(4) 0.1190(3) 0.0467(3) 0.040(2) Uani 1 1 d . . . . .
C13E C 0.7279(4) 0.1572(3) 0.0542(3) 0.039(2) Uani 1 1 d . . . . .
C14E C 0.7556(3) 0.1655(3) 0.0992(3) 0.034(2) Uani 1 1 d . . . . .
C15E C 0.7609(3) 0.2028(2) 0.1195(3) 0.032(2) Uani 1 1 d . . . . .
C16E C 0.7723(3) 0.2064(2) 0.1654(3) 0.0283(19) Uani 1 1 d . . . . .
C17E C 0.7847(3) 0.2392(3) 0.1949(3) 0.031(2) Uani 1 1 d . . . . .
C18E C 0.7953(3) 0.2259(2) 0.2372(3) 0.030(2) Uani 1 1 d . . . . .
C19E C 0.7913(3) 0.1845(2) 0.2357(2) 0.0284(19) Uani 1 1 d . . . . .
C20E C 0.8126(4) 0.0149(2) 0.2913(3) 0.037(2) Uani 1 1 d . . . . .
C21E C 0.7705(4) -0.0136(3) 0.2892(3) 0.042(2) Uani 1 1 d . . . . .
H21E H 0.7368 -0.0130 0.2659 0.051 Uiso 1 1 calc R . . . .
C22E C 0.7772(5) -0.0434(3) 0.3214(3) 0.050(3) Uani 1 1 d . . . . .
H22E H 0.7485 -0.0633 0.3198 0.060 Uiso 1 1 calc R . . . .
C23E C 0.8264(5) -0.0435(3) 0.3556(3) 0.057(3) Uani 1 1 d . . . . .
H23E H 0.8311 -0.0631 0.3779 0.069 Uiso 1 1 calc R . . . .
C24E C 0.8688(5) -0.0150(3) 0.3572(3) 0.052(3) Uani 1 1 d . . . . .
H24E H 0.9029 -0.0157 0.3803 0.063 Uiso 1 1 calc R . . . .
C25E C 0.8619(4) 0.0141(3) 0.3262(3) 0.047(2) Uani 1 1 d . . . . .
H25E H 0.8908 0.0339 0.3281 0.056 Uiso 1 1 calc R . . . .
C26E C 0.7562(4) 0.0327(3) 0.0560(3) 0.052(3) Uani 1 1 d . . . . .
C27E C 0.7074(5) 0.0091(3) 0.0455(3) 0.067(3) Uani 1 1 d . . . . .
H27E H 0.6804 0.0089 0.0641 0.081 Uiso 1 1 calc R . . . .
C28E C 0.6982(7) -0.0140(4) 0.0083(4) 0.090(4) Uani 1 1 d . . . . .
H28E H 0.6648 -0.0303 0.0010 0.108 Uiso 1 1 calc R . . . .
C29E C 0.7365(7) -0.0135(3) -0.0180(4) 0.087(4) Uani 1 1 d . . . . .
H29E H 0.7299 -0.0300 -0.0434 0.104 Uiso 1 1 calc R . . . .
C30E C 0.7849(6) 0.0101(4) -0.0093(4) 0.084(4) Uani 1 1 d . . . . .
H30E H 0.8113 0.0097 -0.0285 0.100 Uiso 1 1 calc R . . . .
C31E C 0.7949(5) 0.0345(3) 0.0276(3) 0.066(3) Uani 1 1 d . . . . .
H31E H 0.8271 0.0520 0.0336 0.080 Uiso 1 1 calc R . . . .
C32E C 0.7490(4) 0.2383(2) 0.0908(3) 0.036(2) Uani 1 1 d . . . . .
C33E C 0.7089(3) 0.2658(3) 0.0962(3) 0.037(2) Uani 1 1 d . . . . .
H33E H 0.6887 0.2626 0.1194 0.044 Uiso 1 1 calc R . . . .
C34E C 0.6974(4) 0.2979(3) 0.0686(3) 0.045(2) Uani 1 1 d . . . . .
H34E H 0.6698 0.3169 0.0731 0.054 Uiso 1 1 calc R . . . .
C35E C 0.7256(4) 0.3026(3) 0.0346(3) 0.048(2) Uani 1 1 d . . . . .
H35E H 0.7172 0.3245 0.0152 0.057 Uiso 1 1 calc R . . . .
C36E C 0.7672(4) 0.2747(3) 0.0289(3) 0.050(3) Uani 1 1 d . . . . .
H36E H 0.7869 0.2777 0.0055 0.061 Uiso 1 1 calc R . . . .
C37E C 0.7792(4) 0.2431(3) 0.0572(3) 0.040(2) Uani 1 1 d . . . . .
H37E H 0.8080 0.2246 0.0538 0.048 Uiso 1 1 calc R . . . .
Cu6 Cu 0.92707(4) 0.20992(3) 0.18479(3) 0.0343(3) Uani 1 1 d . . . . .
F1F F 0.9150(2) 0.05909(14) 0.20339(16) 0.0467(12) Uani 1 1 d . . . . .
F2F F 0.9056(2) 0.06781(15) 0.10781(17) 0.0547(14) Uani 1 1 d . . . . .
F3F F 0.9372(3) 0.21180(17) 0.01511(17) 0.0655(16) Uani 1 1 d . . . . .
F4F F 0.9417(3) 0.29261(17) 0.04324(17) 0.0635(15) Uani 1 1 d . . . . .
F5F F 0.8921(2) 0.36125(15) 0.19746(16) 0.0534(14) Uani 1 1 d . . . . .
F6F F 0.8956(2) 0.33009(14) 0.28437(15) 0.0452(12) Uani 1 1 d . . . . .
F7F F 0.96192(19) 0.17345(13) 0.35720(14) 0.0399(11) Uani 1 1 d . . . . .
F8F F 0.95193(19) 0.10091(14) 0.30468(15) 0.0420(12) Uani 1 1 d . . . . .
N1F N 0.9324(3) 0.1559(2) 0.1689(2) 0.0385(18) Uani 1 1 d . . . . .
N2F N 0.9134(3) 0.2246(2) 0.1237(2) 0.0363(17) Uani 1 1 d . . . . .
N3F N 0.9362(3) 0.26130(19) 0.2102(2) 0.0326(16) Uani 1 1 d . . . . .
N4F N 0.9252(3) 0.1876(2) 0.2409(2) 0.0342(17) Uani 1 1 d . . . . .
C1F C 0.9279(3) 0.1302(3) 0.2012(3) 0.035(2) Uani 1 1 d . . . . .
C2F C 0.9189(3) 0.0929(3) 0.1817(3) 0.038(2) Uani 1 1 d . . . . .
C3F C 0.9168(4) 0.0971(3) 0.1382(3) 0.042(2) Uani 1 1 d . . . . .
C4F C 0.9224(3) 0.1376(3) 0.1288(3) 0.036(2) Uani 1 1 d . . . . .
C5F C 0.9178(3) 0.1585(3) 0.0899(3) 0.041(2) Uani 1 1 d . . . . .
C6F C 0.9192(4) 0.2001(3) 0.0891(3) 0.041(2) Uani 1 1 d . . . . .
C7F C 0.9290(4) 0.2243(3) 0.0541(3) 0.047(2) Uani 1 1 d . . . . .
C8F C 0.9307(4) 0.2615(3) 0.0673(3) 0.052(3) Uani 1 1 d . . . . .
C9F C 0.9223(4) 0.2630(3) 0.1116(3) 0.043(2) Uani 1 1 d . . . . .
C10F C 0.9219(4) 0.2966(3) 0.1378(3) 0.041(2) Uani 1 1 d . . . . .
C11F C 0.9238(4) 0.2945(3) 0.1843(3) 0.039(2) Uani 1 1 d . . . . .
C12F C 0.9088(4) 0.3248(3) 0.2104(3) 0.040(2) Uani 1 1 d . . . . .
C13F C 0.9112(4) 0.3097(2) 0.2514(3) 0.036(2) Uani 1 1 d . . . . .
C14F C 0.9295(3) 0.2705(3) 0.2525(3) 0.033(2) Uani 1 1 d . . . . .
C15F C 0.9364(3) 0.2443(3) 0.2890(3) 0.033(2) Uani 1 1 d . . . . .
C16F C 0.9364(3) 0.2038(2) 0.2831(3) 0.033(2) Uani 1 1 d . . . . .
C17F C 0.9477(3) 0.1712(3) 0.3131(3) 0.034(2) Uani 1 1 d . . . . .
C18F C 0.9451(3) 0.1377(2) 0.2886(3) 0.035(2) Uani 1 1 d . . . . .
C19F C 0.9318(3) 0.1480(3) 0.2434(3) 0.033(2) Uani 1 1 d . . . . .
C20F C 0.9138(4) 0.1370(3) 0.0465(3) 0.050(3) Uani 1 1 d . . . . .
C21F C 0.8651(4) 0.1394(3) 0.0127(3) 0.051(3) Uani 1 1 d . . . . .
H21F H 0.8336 0.1555 0.0164 0.061 Uiso 1 1 calc R . . . .
C22F C 0.8611(5) 0.1193(3) -0.0259(3) 0.062(3) Uani 1 1 d . . . . .
H22F H 0.8271 0.1214 -0.0489 0.074 Uiso 1 1 calc R . . . .
C23F C 0.9055(7) 0.0962(4) -0.0315(4) 0.091(4) Uani 1 1 d . . . . .
H23F H 0.9029 0.0826 -0.0587 0.109 Uiso 1 1 calc R . . . .
C24F C 0.9533(6) 0.0924(5) 0.0011(4) 0.115(6) Uani 1 1 d . . . . .
H24F H 0.9841 0.0759 -0.0030 0.138 Uiso 1 1 calc R . . . .
C25F C 0.9576(5) 0.1126(4) 0.0407(4) 0.098(5) Uani 1 1 d . . . . .
H25F H 0.9912 0.1096 0.0639 0.117 Uiso 1 1 calc R . . . .
C26F C 0.9204(4) 0.3356(3) 0.1175(3) 0.046(2) Uani 1 1 d . . . . .
C27F C 0.8709(5) 0.3480(3) 0.0862(3) 0.062(3) Uani 1 1 d . . . . .
H27F H 0.8387 0.3307 0.0778 0.074 Uiso 1 1 calc R . . . .
C28F C 0.8690(6) 0.3851(4) 0.0677(4) 0.076(4) Uani 1 1 d . . . . .
H28F H 0.8356 0.3933 0.0464 0.091 Uiso 1 1 calc R . . . .
C29F C 0.9144(7) 0.4098(4) 0.0800(4) 0.073(3) Uani 1 1 d . . . . .
H29F H 0.9120 0.4355 0.0677 0.087 Uiso 1 1 calc R . . . .
C30F C 0.9647(6) 0.3986(3) 0.1104(4) 0.067(3) Uani 1 1 d . . . . .
H30F H 0.9969 0.4159 0.1179 0.080 Uiso 1 1 calc R . . . .
C31F C 0.9664(4) 0.3615(3) 0.1292(3) 0.051(3) Uani 1 1 d . . . . .
H31F H 0.9999 0.3537 0.1506 0.062 Uiso 1 1 calc R . . . .
C32F C 0.9412(3) 0.2619(2) 0.3340(3) 0.032(2) Uani 1 1 d . . . . .
C33F C 0.9067(3) 0.2495(3) 0.3623(3) 0.036(2) Uani 1 1 d . . . . .
H33F H 0.8807 0.2281 0.3537 0.043 Uiso 1 1 calc R . . . .
C34F C 0.9094(4) 0.2673(3) 0.4023(3) 0.041(2) Uani 1 1 d . . . . .
H34F H 0.8859 0.2580 0.4214 0.049 Uiso 1 1 calc R . . . .
C35F C 0.9460(4) 0.2987(3) 0.4151(3) 0.043(2) Uani 1 1 d . . . . .
H35F H 0.9465 0.3119 0.4423 0.052 Uiso 1 1 calc R . . . .
C36F C 0.9822(4) 0.3110(3) 0.3878(3) 0.043(2) Uani 1 1 d . . . . .
H36F H 1.0088 0.3319 0.3971 0.052 Uiso 1 1 calc R . . . .
C37F C 0.9799(4) 0.2930(2) 0.3475(3) 0.037(2) Uani 1 1 d . . . . .
H37F H 1.0044 0.3016 0.3289 0.044 Uiso 1 1 calc R . . . .
Cu7 Cu 0.08748(4) 0.18357(3) 0.28272(3) 0.0353(3) Uani 1 1 d . . . . .
F1G F 0.0489(2) 0.20302(14) 0.11212(17) 0.0481(13) Uani 1 1 d . . . . .
F2G F 0.0627(2) 0.28354(14) 0.14540(16) 0.0477(13) Uani 1 1 d . . . . .
F3G F 0.1372(2) 0.33160(15) 0.33097(17) 0.0545(14) Uani 1 1 d . . . . .
F4G F 0.1404(2) 0.28799(14) 0.41175(17) 0.0493(13) Uani 1 1 d . . . . .
F5G F 0.0777(2) 0.13271(15) 0.44189(16) 0.0523(13) Uani 1 1 d . . . . .
F6G F 0.0608(2) 0.06415(14) 0.38637(17) 0.0531(13) Uani 1 1 d . . . . .
F7G F 0.0712(2) 0.04381(14) 0.20074(17) 0.0509(13) Uani 1 1 d . . . . .
F8G F 0.0631(2) 0.10640(15) 0.13486(17) 0.0475(13) Uani 1 1 d . . . . .
N1G N 0.0884(3) 0.2102(2) 0.2285(2) 0.0360(17) Uani 1 1 d . . . . .
N2G N 0.0902(3) 0.2324(2) 0.3132(2) 0.0341(17) Uani 1 1 d . . . . .
N3G N 0.0993(3) 0.1496(2) 0.3329(2) 0.0355(17) Uani 1 1 d . . . . .
N4G N 0.0688(3) 0.14008(19) 0.2438(2) 0.0354(17) Uani 1 1 d . . . . .
C1G C 0.0720(3) 0.1884(3) 0.1917(3) 0.036(2) Uani 1 1 d . . . . .
C2G C 0.0620(3) 0.2140(3) 0.1549(3) 0.041(2) Uani 1 1 d . . . . .
C3G C 0.0707(4) 0.2511(3) 0.1709(3) 0.043(2) Uani 1 1 d . . . . .
C4G C 0.0855(3) 0.2494(3) 0.2179(3) 0.039(2) Uani 1 1 d . . . . .
C5G C 0.0933(3) 0.2785(2) 0.2510(3) 0.036(2) Uani 1 1 d . . . . .
C6G C 0.1008(3) 0.2691(2) 0.2963(3) 0.035(2) Uani 1 1 d . . . . .
C7G C 0.1212(3) 0.2939(3) 0.3331(3) 0.040(2) Uani 1 1 d . . . . .
C8G C 0.1231(4) 0.2736(3) 0.3706(3) 0.040(2) Uani 1 1 d . . . . .
C9G C 0.1049(3) 0.2350(2) 0.3580(3) 0.039(2) Uani 1 1 d . . . . .
C10G C 0.1038(3) 0.2034(3) 0.3882(3) 0.037(2) Uani 1 1 d . . . . .
C11G C 0.0972(3) 0.1635(3) 0.3745(3) 0.038(2) Uani 1 1 d . . . . .
C12G C 0.0839(4) 0.1319(3) 0.3996(3) 0.041(2) Uani 1 1 d . . . . .
C13G C 0.0771(4) 0.0995(3) 0.3738(3) 0.043(2) Uani 1 1 d . . . . .
C14G C 0.0857(3) 0.1097(3) 0.3319(3) 0.037(2) Uani 1 1 d . . . . .
C15G C 0.0786(3) 0.0856(2) 0.2940(3) 0.040(2) Uani 1 1 d . . . . .
C16G C 0.0715(3) 0.1001(3) 0.2512(3) 0.037(2) Uani 1 1 d . . . . .
C17G C 0.0686(4) 0.0825(3) 0.2091(3) 0.044(2) Uani 1 1 d . . . . .
C18G C 0.0667(4) 0.1107(3) 0.1780(3) 0.040(2) Uani 1 1 d . . . . .
C19G C 0.0685(3) 0.1478(3) 0.2006(3) 0.037(2) Uani 1 1 d . . . . .
C20G C 0.0959(4) 0.3204(3) 0.2383(3) 0.040(2) Uani 1 1 d . . . . .
C21G C 0.0579(4) 0.3475(3) 0.2507(3) 0.047(2) Uani 1 1 d . . . . .
H21G H 0.0302 0.3389 0.2667 0.057 Uiso 1 1 calc R . . . .
C22G C 0.0606(4) 0.3864(3) 0.2398(3) 0.052(3) Uani 1 1 d . . . . .
H22G H 0.0345 0.4047 0.2481 0.062 Uiso 1 1 calc R . . . .
C23G C 0.1016(4) 0.3993(3) 0.2166(3) 0.054(3) Uani 1 1 d . . . . .
H23G H 0.1035 0.4263 0.2090 0.065 Uiso 1 1 calc R . . . .
C24G C 0.1392(4) 0.3724(3) 0.2047(3) 0.052(3) Uani 1 1 d . . . . .
H24G H 0.1679 0.3810 0.1896 0.063 Uiso 1 1 calc R . . . .
C25G C 0.1354(4) 0.3334(3) 0.2146(3) 0.047(2) Uani 1 1 d . . . . .
H25G H 0.1603 0.3150 0.2051 0.056 Uiso 1 1 calc R . . . .
C26G C 0.1065(3) 0.2122(2) 0.4356(3) 0.037(2) Uani 1 1 d . . . . .
C27G C 0.0581(4) 0.2270(3) 0.4477(3) 0.044(2) Uani 1 1 d . . . . .
H27G H 0.0238 0.2312 0.4254 0.053 Uiso 1 1 calc R . . . .
C28G C 0.0580(4) 0.2357(3) 0.4910(3) 0.053(3) Uani 1 1 d . . . . .
H28G H 0.0234 0.2444 0.4988 0.063 Uiso 1 1 calc R . . . .
C29G C 0.1093(5) 0.2318(3) 0.5233(3) 0.063(3) Uani 1 1 d . . . . .
H29G H 0.1103 0.2386 0.5533 0.075 Uiso 1 1 calc R . . . .
C30G C 0.1594(5) 0.2175(3) 0.5112(3) 0.061(3) Uani 1 1 d . . . . .
H30G H 0.1946 0.2148 0.5328 0.073 Uiso 1 1 calc R . . . .
C31G C 0.1570(4) 0.2075(3) 0.4678(3) 0.051(3) Uani 1 1 d . . . . .
H31G H 0.1905 0.1972 0.4597 0.061 Uiso 1 1 calc R . . . .
C32G C 0.0761(4) 0.0422(3) 0.3008(3) 0.046(2) Uani 1 1 d . . . . .
C33G C 0.0263(4) 0.0216(3) 0.2779(3) 0.054(3) Uani 1 1 d . . . . .
H33G H -0.0044 0.0350 0.2584 0.065 Uiso 1 1 calc R . . . .
C34G C 0.0233(5) -0.0187(3) 0.2846(4) 0.065(3) Uani 1 1 d . . . . .
H34G H -0.0104 -0.0327 0.2700 0.078 Uiso 1 1 calc R . . . .
C35G C 0.0667(6) -0.0383(3) 0.3111(4) 0.068(3) Uani 1 1 d . . . . .
H35G H 0.0638 -0.0659 0.3143 0.081 Uiso 1 1 calc R . . . .
C36G C 0.1164(5) -0.0186(3) 0.3343(4) 0.065(3) Uani 1 1 d . . . . .
H36G H 0.1472 -0.0325 0.3530 0.078 Uiso 1 1 calc R . . . .
C37G C 0.1192(4) 0.0226(3) 0.3287(3) 0.051(3) Uani 1 1 d . . . . .
H37G H 0.1518 0.0367 0.3449 0.062 Uiso 1 1 calc R . . . .
Cl1 Cl 0.4673(2) 0.0889(2) 0.02258(16) 0.155(2) Uani 1 1 d . . . A 1
Cl2 Cl 0.5607(3) 0.14763(13) 0.01668(13) 0.157(2) Uani 1 1 d . . . B 1
Cl3 Cl 0.57344(15) 0.06452(11) 0.00529(10) 0.0891(10) Uani 1 1 d . . . . .
C38 C 0.5232(5) 0.0983(6) 0.0007(4) 0.127(7) Uani 1 1 d . . . . .
H38 H 0.5064 0.1004 -0.0319 0.153 Uiso 1 1 calc R . . A 1
Cl15 Cl 0.2635(7) 0.3968(4) 0.4042(5) 0.098(2) Uani 0.283(7) 1 d . . P C 2
Cl13 Cl 0.27123(14) 0.33248(15) 0.37130(12) 0.1232(16) Uani 1 1 d . U . D 1
Cl14 Cl 0.38693(13) 0.36154(9) 0.40064(11) 0.0796(9) Uani 1 1 d . U . . .
Cl4 Cl 0.3047(3) 0.40309(15) 0.4346(2) 0.098(2) Uani 0.717(7) 1 d . U P C 1
C42 C 0.3225(5) 0.3570(4) 0.4156(4) 0.084(3) Uani 1 1 d . U . . .
H42 H 0.3292 0.3389 0.4418 0.101 Uiso 1 1 calc R . . C 1
Cl5 Cl 0.5784(3) -0.07242(18) 0.45603(19) 0.185(3) Uani 1 1 d . U . . .
Cl6 Cl 0.6392(3) -0.09596(16) 0.38982(18) 0.161(2) Uani 1 1 d . U . . .
Cl16 Cl 0.5173(3) -0.0713(2) 0.3722(3) 0.216(3) Uani 1 1 d . U . . .
C39 C 0.5839(8) -0.0640(6) 0.4012(6) 0.138(5) Uani 1 1 d . U . . .
H39 H 0.5952 -0.0360 0.3979 0.166 Uiso 1 1 calc R . . . .
Cl8 Cl 0.3114(2) -0.15105(15) 0.32380(19) 0.1493(18) Uani 1 1 d . . . E 1
Cl9 Cl 0.2352(2) -0.11227(17) 0.36383(19) 0.156(2) Uani 1 1 d . . . F 1
Cl10 Cl 0.20102(15) 0.12977(11) 0.57486(12) 0.1040(13) Uani 1 1 d . . . . .
Cl11 Cl 0.11557(14) 0.07661(9) 0.52838(10) 0.0808(9) Uani 1 1 d . . . . .
Cl12 Cl 0.0844(2) 0.13866(14) 0.58106(18) 0.1439(19) Uani 1 1 d . . . . .
C41 C 0.1286(4) 0.1256(3) 0.5466(4) 0.062(3) Uani 1 1 d . . . . .
H41 H 0.1213 0.1435 0.5203 0.075 Uiso 1 1 calc R . . . .
O1A O 0.1736(6) -0.0326(4) 0.5203(5) 0.0197(15) Uani 0.305(7) 1 d . . P G 2
O1B O 0.1122(3) -0.02172(19) 0.5236(2) 0.0197(15) Uani 0.695(7) 1 d . . P G 1
C43 C 0.1404(4) -0.0577(3) 0.5412(3) 0.043(2) Uani 1 1 d . . . . .
H43A H 0.1708 -0.0642 0.5254 0.065 Uiso 0.695(7) 1 calc GR . P G 1
H43B H 0.1118 -0.0790 0.5374 0.065 Uiso 0.695(7) 1 calc GR . P G 1
H43C H 0.1578 -0.0543 0.5729 0.065 Uiso 0.695(7) 1 calc GR . P G 1
H43D H 0.1034 -0.0635 0.5207 0.065 Uiso 0.305(7) 1 calc GR . P G 2
H43E H 0.1330 -0.0448 0.5678 0.065 Uiso 0.305(7) 1 calc GR . P G 2
H43F H 0.1617 -0.0822 0.5497 0.065 Uiso 0.305(7) 1 calc GR . P G 2
C40 C 0.2967(7) -0.1023(4) 0.3507(7) 0.139(7) Uani 1 1 d . . . . .
H40 H 0.2899 -0.0814 0.3274 0.166 Uiso 1 1 calc R . . E 1
Cl7 Cl 0.3600(3) -0.0959(3) 0.3822(2) 0.231(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 'Olex2 (Dolomanov et al., 2009)'
H H 0.0000 0.0000 'Olex2 (Dolomanov et al., 2009)'
Cl Cl 0.1545 0.1684 'Olex2 (Dolomanov et al., 2009)'
Cu Cu 0.3333 1.3486 'Olex2 (Dolomanov et al., 2009)'
F F 0.0189 0.0109 'Olex2 (Dolomanov et al., 2009)'
N N 0.0070 0.0034 'Olex2 (Dolomanov et al., 2009)'
O O 0.0123 0.0065 'Olex2 (Dolomanov et al., 2009)'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 90.3(3) . . ?
N1 Cu1 N3 167.4(3) . . ?
N1 Cu1 N4 82.4(3) . . ?
N2 Cu1 N3 98.6(3) . . ?
N2 Cu1 N4 167.4(3) . . ?
N4 Cu1 N3 90.2(3) . . ?
C1 N1 Cu1 114.9(6) . . ?
C4 N1 Cu1 131.2(6) . . ?
C4 N1 C1 109.4(7) . . ?
C6 N2 Cu1 125.4(6) . . ?
C6 N2 C9 108.0(8) . . ?
C9 N2 Cu1 120.3(6) . . ?
C11 N3 Cu1 120.3(6) . . ?
C14 N3 Cu1 125.3(6) . . ?
C14 N3 C11 109.6(8) . . ?
C16 N4 Cu1 131.6(6) . . ?
C19 N4 Cu1 114.7(6) . . ?
C19 N4 C16 110.6(8) . . ?
N1 C1 C2 106.6(8) . . ?
N1 C1 C19 112.2(8) . . ?
C2 C1 C19 141.2(9) . . ?
F1 C2 C1 123.4(9) . . ?
C3 C2 F1 126.6(9) . . ?
C3 C2 C1 109.9(9) . . ?
F2 C3 C4 125.6(9) . . ?
C2 C3 F2 125.9(9) . . ?
C2 C3 C4 108.4(9) . . ?
N1 C4 C3 105.3(8) . . ?
N1 C4 C5 121.9(8) . . ?
C5 C4 C3 132.7(9) . . ?
C4 C5 C6 119.8(9) . . ?
C4 C5 C20 120.7(9) . . ?
C6 C5 C20 119.5(9) . . ?
N2 C6 C5 126.5(9) . . ?
N2 C6 C7 107.7(8) . . ?
C5 C6 C7 125.8(9) . . ?
F3 C7 C6 126.4(9) . . ?
F3 C7 C8 125.8(10) . . ?
C8 C7 C6 107.7(9) . . ?
F4 C8 C9 126.9(10) . . ?
C7 C8 F4 123.8(10) . . ?
C7 C8 C9 109.2(10) . . ?
N2 C9 C8 107.3(9) . . ?
N2 C9 C10 124.7(9) . . ?
C8 C9 C10 128.0(9) . . ?
C9 C10 C26 117.7(9) . . ?
C11 C10 C9 124.6(9) . . ?
C11 C10 C26 117.7(9) . . ?
N3 C11 C12 106.4(9) . . ?
C10 C11 N3 126.0(9) . . ?
C10 C11 C12 127.6(9) . . ?
F5 C12 C11 126.7(9) . . ?
F5 C12 C13 125.2(9) . . ?
C13 C12 C11 108.2(9) . . ?
F6 C13 C12 124.7(9) . . ?
F6 C13 C14 125.8(10) . . ?
C12 C13 C14 109.3(9) . . ?
N3 C14 C13 106.5(8) . . ?
N3 C14 C15 125.9(9) . . ?
C15 C14 C13 127.5(9) . . ?
C14 C15 C32 118.5(9) . . ?
C16 C15 C14 122.7(9) . . ?
C16 C15 C32 118.8(9) . . ?
N4 C16 C15 120.4(8) . . ?
N4 C16 C17 105.4(8) . . ?
C15 C16 C17 134.2(9) . . ?
F7 C17 C16 126.1(9) . . ?
F7 C17 C18 125.7(9) . . ?
C18 C17 C16 108.1(8) . . ?
F8 C18 C17 125.6(9) . . ?
F8 C18 C19 126.3(9) . . ?
C17 C18 C19 108.2(9) . . ?
N4 C19 C1 113.7(8) . . ?
N4 C19 C18 107.6(9) . . ?
C18 C19 C1 138.5(9) . . ?
C21 C20 C5 120.2(8) . . ?
C25 C20 C5 121.5(8) . . ?
C25 C20 C21 118.4(9) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(9) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(10) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(10) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(10) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 119.9(9) . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C10 119.2(9) . . ?
C31 C26 C10 119.7(9) . . ?
C31 C26 C27 121.0(10) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(12) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.1(12) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(12) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(13) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 118.1(12) . . ?
C26 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
C33 C32 C15 120.8(9) . . ?
C37 C32 C15 120.0(9) . . ?
C37 C32 C33 119.2(10) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(10) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.3(11) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.9 . . ?
C36 C35 C34 118.2(10) . . ?
C36 C35 H35 120.9 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(10) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 120.8(10) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
N1B Cu2 N2B 91.3(3) . . ?
N3B Cu2 N1B 166.1(3) . . ?
N3B Cu2 N2B 98.6(3) . . ?
N4B Cu2 N1B 81.5(3) . . ?
N4B Cu2 N2B 166.8(3) . . ?
N4B Cu2 N3B 90.5(3) . . ?
C1B N1B Cu2 116.2(6) . . ?
C1B N1B C4B 108.7(7) . . ?
C4B N1B Cu2 131.0(6) . . ?
C6B N2B Cu2 124.4(6) . . ?
C6B N2B C9B 109.6(7) . . ?
C9B N2B Cu2 120.9(6) . . ?
C11B N3B Cu2 121.3(6) . . ?
C14B N3B Cu2 126.1(6) . . ?
C14B N3B C11B 108.2(7) . . ?
C16B N4B Cu2 131.2(6) . . ?
C19B N4B Cu2 115.2(6) . . ?
C19B N4B C16B 110.7(7) . . ?
N1B C1B C2B 109.1(8) . . ?
N1B C1B C19B 111.9(8) . . ?
C2B C1B C19B 139.0(9) . . ?
F1B C2B C1B 126.1(8) . . ?
F1B C2B C3B 125.6(9) . . ?
C3B C2B C1B 108.3(9) . . ?
F2B C3B C2B 125.5(9) . . ?
F2B C3B C4B 127.6(9) . . ?
C2B C3B C4B 106.9(9) . . ?
N1B C4B C3B 106.7(8) . . ?
N1B C4B C5B 122.0(9) . . ?
C3B C4B C5B 131.3(9) . . ?
C4B C5B C20B 119.2(9) . . ?
C6B C5B C4B 119.7(9) . . ?
C6B C5B C20B 121.1(8) . . ?
N2B C6B C5B 128.1(8) . . ?
N2B C6B C7B 105.5(8) . . ?
C5B C6B C7B 126.3(9) . . ?
F3B C7B C6B 125.1(10) . . ?
C8B C7B F3B 124.7(9) . . ?
C8B C7B C6B 110.1(9) . . ?
F4B C8B C7B 125.6(9) . . ?
F4B C8B C9B 125.8(9) . . ?
C7B C8B C9B 108.6(8) . . ?
N2B C9B C8B 106.2(8) . . ?
C10B C9B N2B 125.3(8) . . ?
C10B C9B C8B 128.4(9) . . ?
C9B C10B C11B 125.9(8) . . ?
C9B C10B C26B 117.4(8) . . ?
C11B C10B C26B 116.7(8) . . ?
N3B C11B C12B 106.8(8) . . ?
C10B C11B N3B 124.7(9) . . ?
C10B C11B C12B 128.4(9) . . ?
F5B C12B C11B 125.4(8) . . ?
C13B C12B F5B 125.9(9) . . ?
C13B C12B C11B 108.7(8) . . ?
F6B C13B C14B 126.8(8) . . ?
C12B C13B F6B 124.3(9) . . ?
C12B C13B C14B 108.9(9) . . ?
N3B C14B C13B 107.3(8) . . ?
N3B C14B C15B 126.5(9) . . ?
C13B C14B C15B 126.0(9) . . ?
C14B C15B C32B 118.9(8) . . ?
C16B C15B C14B 121.1(9) . . ?
C16B C15B C32B 119.9(8) . . ?
N4B C16B C17B 104.5(8) . . ?
C15B C16B N4B 121.7(8) . . ?
C15B C16B C17B 133.7(9) . . ?
F7B C17B C16B 125.6(9) . . ?
C18B C17B F7B 124.8(8) . . ?
C18B C17B C16B 109.6(8) . . ?
F8B C18B C19B 124.9(9) . . ?
C17B C18B F8B 127.0(8) . . ?
C17B C18B C19B 108.1(8) . . ?
N4B C19B C1B 113.2(8) . . ?
N4B C19B C18B 107.0(8) . . ?
C18B C19B C1B 139.8(9) . . ?
C21B C20B C5B 119.0(9) . . ?
C25B C20B C5B 122.0(9) . . ?
C25B C20B C21B 119.0(9) . . ?
C20B C21B H21B 120.1 . . ?
C22B C21B C20B 119.7(10) . . ?
C22B C21B H21B 120.1 . . ?
C21B C22B H22B 120.2 . . ?
C23B C22B C21B 119.7(10) . . ?
C23B C22B H22B 120.2 . . ?
C22B C23B H23B 119.4 . . ?
C24B C23B C22B 121.1(11) . . ?
C24B C23B H23B 119.4 . . ?
C23B C24B H24B 119.9 . . ?
C23B C24B C25B 120.2(11) . . ?
C25B C24B H24B 119.9 . . ?
C20B C25B C24B 120.3(10) . . ?
C20B C25B H25B 119.9 . . ?
C24B C25B H25B 119.9 . . ?
C27B C26B C10B 121.8(8) . . ?
C31B C26B C10B 118.7(8) . . ?
C31B C26B C27B 119.5(9) . . ?
C26B C27B H27B 120.2 . . ?
C28B C27B C26B 119.5(9) . . ?
C28B C27B H27B 120.2 . . ?
C27B C28B H28B 119.3 . . ?
C27B C28B C29B 121.4(9) . . ?
C29B C28B H28B 119.3 . . ?
C28B C29B H29B 120.4 . . ?
C30B C29B C28B 119.1(9) . . ?
C30B C29B H29B 120.4 . . ?
C29B C30B H30B 119.8 . . ?
C29B C30B C31B 120.4(9) . . ?
C31B C30B H30B 119.8 . . ?
C26B C31B C30B 119.9(8) . . ?
C26B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C33B C32B C15B 121.2(8) . . ?
C33B C32B C37B 118.7(8) . . ?
C37B C32B C15B 120.0(7) . . ?
C32B C33B H33B 119.4 . . ?
C32B C33B C34B 121.1(9) . . ?
C34B C33B H33B 119.4 . . ?
C33B C34B H34B 119.6 . . ?
C33B C34B C35B 120.8(9) . . ?
C35B C34B H34B 119.6 . . ?
C34B C35B H35B 120.4 . . ?
C34B C35B C36B 119.2(9) . . ?
C36B C35B H35B 120.4 . . ?
C35B C36B H36B 120.2 . . ?
C37B C36B C35B 119.7(9) . . ?
C37B C36B H36B 120.2 . . ?
C32B C37B H37B 119.8 . . ?
C36B C37B C32B 120.4(8) . . ?
C36B C37B H37B 119.8 . . ?
N1C Cu3 N2C 91.1(3) . . ?
N3C Cu3 N1C 166.9(3) . . ?
N3C Cu3 N2C 98.7(3) . . ?
N3C Cu3 N4C 90.5(3) . . ?
N4C Cu3 N1C 81.3(3) . . ?
N4C Cu3 N2C 166.7(3) . . ?
C1C N1C Cu3 115.6(6) . . ?
C1C N1C C4C 111.1(8) . . ?
C4C N1C Cu3 130.3(7) . . ?
C6C N2C Cu3 124.1(6) . . ?
C6C N2C C9C 109.1(8) . . ?
C9C N2C Cu3 119.9(6) . . ?
C11C N3C Cu3 120.6(6) . . ?
C11C N3C C14C 108.4(7) . . ?
C14C N3C Cu3 125.4(6) . . ?
C16C N4C Cu3 131.9(6) . . ?
C19C N4C Cu3 115.7(6) . . ?
C19C N4C C16C 109.4(8) . . ?
N1C C1C C2C 107.6(9) . . ?
N1C C1C C19C 114.0(8) . . ?
C2C C1C C19C 138.4(10) . . ?
F1C C2C C1C 124.3(10) . . ?
C3C C2C F1C 127.8(8) . . ?
C3C C2C C1C 107.8(9) . . ?
F2C C3C C4C 125.3(10) . . ?
C2C C3C F2C 124.6(9) . . ?
C2C C3C C4C 110.1(8) . . ?
N1C C4C C3C 103.3(9) . . ?
C5C C4C N1C 121.1(8) . . ?
C5C C4C C3C 135.5(9) . . ?
C4C C5C C6C 121.8(8) . . ?
C4C C5C C20C 119.6(8) . . ?
C6C C5C C20C 118.6(10) . . ?
N2C C6C C5C 126.9(10) . . ?
N2C C6C C7C 105.8(8) . . ?
C5C C6C C7C 127.2(8) . . ?
F3C C7C C6C 124.9(8) . . ?
C8C C7C F3C 125.2(10) . . ?
C8C C7C C6C 109.8(8) . . ?
F4C C8C C9C 124.4(9) . . ?
C7C C8C F4C 126.6(9) . . ?
C7C C8C C9C 108.9(9) . . ?
N2C C9C C8C 106.4(8) . . ?
N2C C9C C10C 125.5(9) . . ?
C10C C9C C8C 128.1(10) . . ?
C9C C10C C26C 117.4(9) . . ?
C11C C10C C9C 123.3(9) . . ?
C11C C10C C26C 119.3(8) . . ?
N3C C11C C10C 125.6(8) . . ?
N3C C11C C12C 107.1(9) . . ?
C10C C11C C12C 127.3(9) . . ?
F5C C12C C11C 125.7(10) . . ?
C13C C12C F5C 126.0(8) . . ?
C13C C12C C11C 108.1(9) . . ?
F6C C13C C14C 125.6(10) . . ?
C12C C13C F6C 124.5(8) . . ?
C12C C13C C14C 109.6(8) . . ?
N3C C14C C13C 106.9(8) . . ?
N3C C14C C15C 126.6(8) . . ?
C13C C14C C15C 126.4(9) . . ?
C14C C15C C32C 119.7(8) . . ?
C16C C15C C14C 121.6(9) . . ?
C16C C15C C32C 118.7(9) . . ?
N4C C16C C17C 105.2(8) . . ?
C15C C16C N4C 120.8(9) . . ?
C15C C16C C17C 133.9(9) . . ?
F7C C17C C16C 126.4(8) . . ?
F7C C17C C18C 124.5(9) . . ?
C18C C17C C16C 109.1(9) . . ?
F8C C18C C17C 126.8(10) . . ?
F8C C18C C19C 125.5(8) . . ?
C17C C18C C19C 107.7(9) . . ?
N4C C19C C1C 111.8(9) . . ?
N4C C19C C18C 108.4(8) . . ?
C18C C19C C1C 139.6(9) . . ?
C21C C20C C5C 120.6(8) . . ?
C21C C20C C25C 119.0(9) . . ?
C25C C20C C5C 120.4(9) . . ?
C20C C21C H21C 119.1 . . ?
C20C C21C C22C 121.8(9) . . ?
C22C C21C H21C 119.1 . . ?
C21C C22C H22C 120.7 . . ?
C23C C22C C21C 118.7(10) . . ?
C23C C22C H22C 120.7 . . ?
C22C C23C H23C 119.9 . . ?
C24C C23C C22C 120.1(9) . . ?
C24C C23C H23C 119.9 . . ?
C23C C24C H24C 119.7 . . ?
C23C C24C C25C 120.6(9) . . ?
C25C C24C H24C 119.7 . . ?
C20C C25C C24C 119.7(9) . . ?
C20C C25C H25C 120.1 . . ?
C24C C25C H25C 120.1 . . ?
C27C C26C C10C 120.4(9) . . ?
C31C C26C C10C 121.9(8) . . ?
C31C C26C C27C 117.6(9) . . ?
C26C C27C H27C 119.4 . . ?
C28C C27C C26C 121.3(10) . . ?
C28C C27C H27C 119.4 . . ?
C27C C28C H28C 120.5 . . ?
C27C C28C C29C 119.0(9) . . ?
C29C C28C H28C 120.5 . . ?
C28C C29C H29C 120.2 . . ?
C30C C29C C28C 119.6(10) . . ?
C30C C29C H29C 120.2 . . ?
C29C C30C H30C 118.9 . . ?
C29C C30C C31C 122.2(10) . . ?
C31C C30C H30C 118.9 . . ?
C26C C31C H31C 119.8 . . ?
C30C C31C C26C 120.3(9) . . ?
C30C C31C H31C 119.8 . . ?
C33C C32C C15C 121.7(8) . . ?
C33C C32C C37C 118.3(8) . . ?
C37C C32C C15C 120.0(8) . . ?
C32C C33C H33C 119.6 . . ?
C34C C33C C32C 120.8(9) . . ?
C34C C33C H33C 119.6 . . ?
C33C C34C H34C 119.4 . . ?
C35C C34C C33C 121.2(10) . . ?
C35C C34C H34C 119.4 . . ?
C34C C35C H35C 120.3 . . ?
C34C C35C C36C 119.5(9) . . ?
C36C C35C H35C 120.3 . . ?
C35C C36C H36C 119.8 . . ?
C35C C36C C37C 120.4(9) . . ?
C37C C36C H36C 119.8 . . ?
C32C C37C H37C 120.1 . . ?
C36C C37C C32C 119.7(9) . . ?
C36C C37C H37C 120.1 . . ?
N1D Cu4 N2D 91.3(3) . . ?
N3D Cu4 N1D 167.3(3) . . ?
N3D Cu4 N2D 97.3(3) . . ?
N4D Cu4 N1D 82.0(3) . . ?
N4D Cu4 N2D 166.9(3) . . ?
N4D Cu4 N3D 91.3(3) . . ?
C1D N1D Cu4 115.6(6) . . ?
C1D N1D C4D 109.1(8) . . ?
C4D N1D Cu4 132.0(6) . . ?
C6D N2D Cu4 122.1(6) . . ?
C9D N2D Cu4 122.0(6) . . ?
C9D N2D C6D 108.9(8) . . ?
C11D N3D Cu4 121.9(6) . . ?
C14D N3D Cu4 123.8(6) . . ?
C14D N3D C11D 107.8(8) . . ?
C16D N4D Cu4 130.0(6) . . ?
C19D N4D Cu4 115.6(5) . . ?
C19D N4D C16D 110.9(7) . . ?
N1D C1D C2D 108.7(7) . . ?
N1D C1D C19D 112.4(9) . . ?
C2D C1D C19D 138.8(8) . . ?
F1D C2D C1D 125.4(7) . . ?
F1D C2D C3D 128.2(9) . . ?
C3D C2D C1D 106.4(8) . . ?
F2D C3D C4D 126.0(8) . . ?
C2D C3D F2D 124.3(9) . . ?
C2D C3D C4D 109.7(8) . . ?
N1D C4D C3D 106.0(7) . . ?
N1D C4D C5D 121.2(9) . . ?
C5D C4D C3D 132.8(9) . . ?
C4D C5D C6D 121.3(9) . . ?
C4D C5D C20D 120.8(10) . . ?
C6D C5D C20D 117.7(8) . . ?
N2D C6D C5D 127.6(8) . . ?
N2D C6D C7D 105.3(10) . . ?
C7D C6D C5D 127.0(10) . . ?
F3D C7D C6D 125.9(12) . . ?
C8D C7D F3D 124.1(9) . . ?
C8D C7D C6D 109.8(10) . . ?
F4D C8D C9D 126.4(12) . . ?
C7D C8D F4D 125.3(10) . . ?
C7D C8D C9D 108.2(10) . . ?
N2D C9D C8D 107.8(10) . . ?
N2D C9D C10D 125.2(9) . . ?
C10D C9D C8D 126.9(10) . . ?
C9D C10D C11D 124.2(9) . . ?
C9D C10D C26D 118.7(9) . . ?
C11D C10D C26D 117.1(11) . . ?
N3D C11D C10D 123.1(10) . . ?
N3D C11D C12D 107.3(8) . . ?
C12D C11D C10D 129.6(10) . . ?
F5D C12D C11D 124.8(9) . . ?
C13D C12D F5D 126.3(10) . . ?
C13D C12D C11D 108.8(9) . . ?
F6D C13D C14D 125.9(8) . . ?
C12D C13D F6D 124.7(9) . . ?
C12D C13D C14D 109.2(9) . . ?
N3D C14D C13D 107.0(7) . . ?
N3D C14D C15D 126.7(8) . . ?
C13D C14D C15D 126.1(9) . . ?
C14D C15D C32D 118.5(8) . . ?
C16D C15D C14D 121.0(8) . . ?
C16D C15D C32D 120.5(8) . . ?
N4D C16D C17D 104.4(8) . . ?
C15D C16D N4D 122.5(8) . . ?
C15D C16D C17D 133.0(8) . . ?
F7D C17D C16D 125.6(8) . . ?
F7D C17D C18D 124.8(7) . . ?
C18D C17D C16D 109.5(7) . . ?
F8D C18D C17D 127.0(7) . . ?
F8D C18D C19D 126.4(8) . . ?
C17D C18D C19D 106.6(8) . . ?
N4D C19D C1D 113.0(7) . . ?
N4D C19D C18D 108.5(8) . . ?
C18D C19D C1D 138.3(9) . . ?
C21D C20D C5D 119.3(9) . . ?
C25D C20D C5D 121.8(8) . . ?
C25D C20D C21D 118.8(9) . . ?
C20D C21D H21D 120.3 . . ?
C22D C21D C20D 119.3(10) . . ?
C22D C21D H21D 120.3 . . ?
C21D C22D H22D 119.0 . . ?
C23D C22D C21D 122.0(9) . . ?
C23D C22D H22D 119.0 . . ?
C22D C23D H23D 120.6 . . ?
C22D C23D C24D 118.9(9) . . ?
C24D C23D H23D 120.6 . . ?
C23D C24D H24D 119.8 . . ?
C25D C24D C23D 120.3(10) . . ?
C25D C24D H24D 119.9 . . ?
C20D C25D H25D 119.7 . . ?
C24D C25D C20D 120.6(9) . . ?
C24D C25D H25D 119.7 . . ?
C27D C26D C10D 120.9(9) . . ?
C27D C26D C31D 119.8(10) . . ?
C31D C26D C10D 119.3(10) . . ?
C26D C27D H27D 120.7 . . ?
C28D C27D C26D 118.6(11) . . ?
C28D C27D H27D 120.7 . . ?
C27D C28D H28D 119.5 . . ?
C29D C28D C27D 120.9(13) . . ?
C29D C28D H28D 119.5 . . ?
C28D C29D H29D 119.5 . . ?
C28D C29D C30D 120.9(13) . . ?
C30D C29D H29D 119.5 . . ?
C29D C30D H30D 119.5 . . ?
C31D C30D C29D 121.1(13) . . ?
C31D C30D H30D 119.5 . . ?
C26D C31D H31D 120.7 . . ?
C30D C31D C26D 118.7(12) . . ?
C30D C31D H31D 120.7 . . ?
C33D C32D C15D 121.2(8) . . ?
C33D C32D C37D 118.7(8) . . ?
C37D C32D C15D 120.1(8) . . ?
C32D C33D H33D 119.6 . . ?
C32D C33D C34D 120.9(9) . . ?
C34D C33D H33D 119.6 . . ?
C33D C34D H34D 120.3 . . ?
C33D C34D C35D 119.4(9) . . ?
C35D C34D H34D 120.3 . . ?
C34D C35D H35D 120.3 . . ?
C36D C35D C34D 119.5(9) . . ?
C36D C35D H35D 120.3 . . ?
C35D C36D H36D 119.2 . . ?
C35D C36D C37D 121.5(9) . . ?
C37D C36D H36D 119.2 . . ?
C32D C37D H37D 120.0 . . ?
C36D C37D C32D 120.0(9) . . ?
C36D C37D H37D 120.0 . . ?
N1E Cu5 N4E 81.5(3) . . ?
N2E Cu5 N1E 91.5(3) . . ?
N2E Cu5 N4E 167.1(3) . . ?
N3E Cu5 N1E 167.4(3) . . ?
N3E Cu5 N2E 97.8(3) . . ?
N3E Cu5 N4E 90.9(3) . . ?
C1E N1E Cu5 115.9(5) . . ?
C1E N1E C4E 110.3(6) . . ?
C4E N1E Cu5 130.2(5) . . ?
C6E N2E Cu5 125.2(5) . . ?
C9E N2E Cu5 122.1(6) . . ?
C9E N2E C6E 107.6(7) . . ?
C11E N3E Cu5 121.5(6) . . ?
C11E N3E C14E 109.0(7) . . ?
C14E N3E Cu5 123.6(5) . . ?
C16E N4E Cu5 131.7(5) . . ?
C19E N4E Cu5 115.6(5) . . ?
C19E N4E C16E 110.4(7) . . ?
N1E C1E C2E 108.4(7) . . ?
N1E C1E C19E 113.5(7) . . ?
C2E C1E C19E 137.8(8) . . ?
F1E C2E C1E 125.1(8) . . ?
F1E C2E C3E 127.2(7) . . ?
C3E C2E C1E 107.7(7) . . ?
F2E C3E C2E 125.8(7) . . ?
F2E C3E C4E 125.9(8) . . ?
C2E C3E C4E 108.3(7) . . ?
N1E C4E C3E 105.2(7) . . ?
N1E C4E C5E 121.7(7) . . ?
C5E C4E C3E 133.0(8) . . ?
C4E C5E C6E 122.8(8) . . ?
C4E C5E C20E 119.1(7) . . ?
C6E C5E C20E 118.1(8) . . ?
N2E C6E C5E 124.9(8) . . ?
C7E C6E N2E 107.6(7) . . ?
C7E C6E C5E 127.4(8) . . ?
F3E C7E C6E 126.8(7) . . ?
F3E C7E C8E 124.4(8) . . ?
C8E C7E C6E 108.8(7) . . ?
F4E C8E C9E 125.3(8) . . ?
C7E C8E F4E 126.0(8) . . ?
C7E C8E C9E 108.5(8) . . ?
N2E C9E C8E 107.4(7) . . ?
N2E C9E C10E 124.4(8) . . ?
C10E C9E C8E 128.1(8) . . ?
C9E C10E C26E 118.3(8) . . ?
C11E C10E C9E 124.2(8) . . ?
C11E C10E C26E 117.5(8) . . ?
N3E C11E C10E 125.4(8) . . ?
N3E C11E C12E 106.6(8) . . ?
C10E C11E C12E 127.8(8) . . ?
F5E C12E C11E 124.8(9) . . ?
C13E C12E F5E 126.3(8) . . ?
C13E C12E C11E 108.7(8) . . ?
F6E C13E C14E 126.4(8) . . ?
C12E C13E F6E 123.8(8) . . ?
C12E C13E C14E 109.5(8) . . ?
N3E C14E C13E 106.2(7) . . ?
N3E C14E C15E 127.8(7) . . ?
C15E C14E C13E 126.0(8) . . ?
C14E C15E C32E 118.7(7) . . ?
C16E C15E C14E 120.7(7) . . ?
C16E C15E C32E 120.4(7) . . ?
N4E C16E C15E 121.3(7) . . ?
N4E C16E C17E 105.6(7) . . ?
C15E C16E C17E 133.1(7) . . ?
F7E C17E C16E 126.7(7) . . ?
F7E C17E C18E 124.6(7) . . ?
C18E C17E C16E 108.7(7) . . ?
F8E C18E C17E 127.0(7) . . ?
F8E C18E C19E 125.2(7) . . ?
C17E C18E C19E 107.8(7) . . ?
N4E C19E C1E 112.1(7) . . ?
N4E C19E C18E 107.5(7) . . ?
C18E C19E C1E 140.4(7) . . ?
C21E C20E C5E 120.4(8) . . ?
C21E C20E C25E 119.4(8) . . ?
C25E C20E C5E 120.2(8) . . ?
C20E C21E H21E 119.7 . . ?
C20E C21E C22E 120.5(9) . . ?
C22E C21E H21E 119.7 . . ?
C21E C22E H22E 120.6 . . ?
C23E C22E C21E 118.9(9) . . ?
C23E C22E H22E 120.6 . . ?
C22E C23E H23E 119.9 . . ?
C22E C23E C24E 120.3(9) . . ?
C24E C23E H23E 119.9 . . ?
C23E C24E H24E 119.7 . . ?
C25E C24E C23E 120.6(9) . . ?
C25E C24E H24E 119.7 . . ?
C20E C25E H25E 119.9 . . ?
C24E C25E C20E 120.3(9) . . ?
C24E C25E H25E 119.9 . . ?
C27E C26E C10E 120.2(9) . . ?
C27E C26E C31E 120.4(9) . . ?
C31E C26E C10E 119.1(9) . . ?
C26E C27E H27E 120.0 . . ?
C28E C27E C26E 119.9(11) . . ?
C28E C27E H27E 120.0 . . ?
C27E C28E H28E 120.1 . . ?
C29E C28E C27E 119.7(12) . . ?
C29E C28E H28E 120.1 . . ?
C28E C29E H29E 118.8 . . ?
C28E C29E C30E 122.3(11) . . ?
C30E C29E H29E 118.8 . . ?
C29E C30E H30E 120.3 . . ?
C29E C30E C31E 119.4(12) . . ?
C31E C30E H30E 120.3 . . ?
C26E C31E H31E 120.9 . . ?
C30E C31E C26E 118.1(11) . . ?
C30E C31E H31E 120.9 . . ?
C33E C32E C15E 121.7(7) . . ?
C33E C32E C37E 119.7(8) . . ?
C37E C32E C15E 118.5(7) . . ?
C32E C33E H33E 119.5 . . ?
C32E C33E C34E 121.0(8) . . ?
C34E C33E H33E 119.5 . . ?
C33E C34E H34E 119.9 . . ?
C35E C34E C33E 120.1(8) . . ?
C35E C34E H34E 119.9 . . ?
C34E C35E H35E 120.3 . . ?
C34E C35E C36E 119.4(8) . . ?
C36E C35E H35E 120.3 . . ?
C35E C36E H36E 120.0 . . ?
C37E C36E C35E 120.0(8) . . ?
C37E C36E H36E 120.0 . . ?
C32E C37E H37E 120.2 . . ?
C36E C37E C32E 119.7(8) . . ?
C36E C37E H37E 120.2 . . ?
N2F Cu6 N1F 90.2(3) . . ?
N2F Cu6 N3F 98.4(3) . . ?
N3F Cu6 N1F 167.7(3) . . ?
N4F Cu6 N1F 82.4(3) . . ?
N4F Cu6 N2F 166.5(3) . . ?
N4F Cu6 N3F 90.8(3) . . ?
C1F N1F Cu6 114.3(6) . . ?
C1F N1F C4F 110.5(7) . . ?
C4F N1F Cu6 131.8(6) . . ?
C6F N2F Cu6 125.6(6) . . ?
C9F N2F Cu6 120.7(6) . . ?
C9F N2F C6F 107.9(7) . . ?
C11F N3F Cu6 121.4(5) . . ?
C11F N3F C14F 107.9(7) . . ?
C14F N3F Cu6 124.7(5) . . ?
C16F N4F Cu6 131.4(6) . . ?
C19F N4F Cu6 115.0(5) . . ?
C19F N4F C16F 110.2(7) . . ?
N1F C1F C2F 107.4(7) . . ?
N1F C1F C19F 113.7(8) . . ?
C2F C1F C19F 138.8(8) . . ?
F1F C2F C1F 125.6(8) . . ?
C3F C2F F1F 126.9(8) . . ?
C3F C2F C1F 107.5(8) . . ?
F2F C3F C4F 125.8(8) . . ?
C2F C3F F2F 124.9(9) . . ?
C2F C3F C4F 108.9(8) . . ?
N1F C4F C3F 105.4(7) . . ?
N1F C4F C5F 121.4(8) . . ?
C5F C4F C3F 133.2(8) . . ?
C4F C5F C6F 122.1(8) . . ?
C4F C5F C20F 120.1(8) . . ?
C6F C5F C20F 117.7(8) . . ?
N2F C6F C5F 125.4(8) . . ?
N2F C6F C7F 107.5(8) . . ?
C5F C6F C7F 127.1(8) . . ?
F3F C7F C6F 125.7(9) . . ?
C8F C7F F3F 125.7(9) . . ?
C8F C7F C6F 108.6(8) . . ?
F4F C8F C9F 125.7(9) . . ?
C7F C8F F4F 125.1(8) . . ?
C7F C8F C9F 109.1(8) . . ?
N2F C9F C8F 106.8(8) . . ?
N2F C9F C10F 126.1(8) . . ?
C10F C9F C8F 127.1(9) . . ?
C9F C10F C11F 122.6(8) . . ?
C9F C10F C26F 119.6(8) . . ?
C11F C10F C26F 117.8(8) . . ?
N3F C11F C10F 125.4(8) . . ?
N3F C11F C12F 108.4(7) . . ?
C12F C11F C10F 126.0(8) . . ?
F5F C12F C11F 127.2(8) . . ?
F5F C12F C13F 125.5(8) . . ?
C13F C12F C11F 107.2(8) . . ?
F6F C13F C12F 123.2(8) . . ?
F6F C13F C14F 127.4(7) . . ?
C12F C13F C14F 109.3(7) . . ?
N3F C14F C13F 107.1(7) . . ?
N3F C14F C15F 126.1(8) . . ?
C13F C14F C15F 126.7(7) . . ?
C14F C15F C32F 117.4(7) . . ?
C16F C15F C14F 121.5(7) . . ?
C16F C15F C32F 121.1(7) . . ?
N4F C16F C15F 120.8(7) . . ?
N4F C16F C17F 105.7(7) . . ?
C15F C16F C17F 133.4(8) . . ?
F7F C17F C16F 126.0(8) . . ?
F7F C17F C18F 126.0(8) . . ?
C18F C17F C16F 107.9(7) . . ?
F8F C18F C17F 125.9(8) . . ?
F8F C18F C19F 125.7(8) . . ?
C17F C18F C19F 108.4(7) . . ?
N4F C19F C1F 112.8(7) . . ?
N4F C19F C18F 107.6(7) . . ?
C18F C19F C1F 139.3(8) . . ?
C21F C20F C5F 121.3(8) . . ?
C25F C20F C5F 120.6(9) . . ?
C25F C20F C21F 118.0(9) . . ?
C20F C21F H21F 119.4 . . ?
C22F C21F C20F 121.1(9) . . ?
C22F C21F H21F 119.4 . . ?
C21F C22F H22F 120.0 . . ?
C23F C22F C21F 120.1(10) . . ?
C23F C22F H22F 120.0 . . ?
C22F C23F H23F 119.8 . . ?
C24F C23F C22F 120.5(11) . . ?
C24F C23F H23F 119.8 . . ?
C23F C24F H24F 120.0 . . ?
C23F C24F C25F 120.0(11) . . ?
C25F C24F H24F 120.0 . . ?
C20F C25F C24F 120.4(11) . . ?
C20F C25F H25F 119.8 . . ?
C24F C25F H25F 119.8 . . ?
C27F C26F C10F 120.2(9) . . ?
C31F C26F C10F 121.6(9) . . ?
C31F C26F C27F 118.2(9) . . ?
C26F C27F H27F 119.9 . . ?
C28F C27F C26F 120.3(11) . . ?
C28F C27F H27F 119.9 . . ?
C27F C28F H28F 120.0 . . ?
C29F C28F C27F 120.0(12) . . ?
C29F C28F H28F 120.0 . . ?
C28F C29F H29F 119.1 . . ?
C28F C29F C30F 121.8(11) . . ?
C30F C29F H29F 119.1 . . ?
C29F C30F H30F 120.9 . . ?
C31F C30F C29F 118.2(11) . . ?
C31F C30F H30F 120.9 . . ?
C26F C31F C30F 121.6(10) . . ?
C26F C31F H31F 119.2 . . ?
C30F C31F H31F 119.2 . . ?
C33F C32F C15F 122.0(7) . . ?
C33F C32F C37F 118.7(7) . . ?
C37F C32F C15F 119.3(7) . . ?
C32F C33F H33F 119.4 . . ?
C34F C33F C32F 121.2(8) . . ?
C34F C33F H33F 119.4 . . ?
C33F C34F H34F 119.8 . . ?
C33F C34F C35F 120.3(8) . . ?
C35F C34F H34F 119.8 . . ?
C34F C35F H35F 120.3 . . ?
C34F C35F C36F 119.4(8) . . ?
C36F C35F H35F 120.3 . . ?
C35F C36F H36F 119.8 . . ?
C37F C36F C35F 120.4(9) . . ?
C37F C36F H36F 119.8 . . ?
C32F C37F H37F 120.1 . . ?
C36F C37F C32F 119.9(8) . . ?
C36F C37F H37F 120.1 . . ?
N2G Cu7 N1G 90.8(3) . . ?
N2G Cu7 N3G 98.3(3) . . ?
N3G Cu7 N1G 167.1(3) . . ?
N4G Cu7 N1G 82.0(3) . . ?
N4G Cu7 N2G 166.5(3) . . ?
N4G Cu7 N3G 90.9(3) . . ?
C1G N1G Cu7 115.1(6) . . ?
C1G N1G C4G 110.3(7) . . ?
C4G N1G Cu7 131.4(6) . . ?
C6G N2G Cu7 125.7(5) . . ?
C9G N2G Cu7 122.4(6) . . ?
C9G N2G C6G 107.4(7) . . ?
C11G N3G Cu7 121.5(6) . . ?
C11G N3G C14G 107.3(7) . . ?
C14G N3G Cu7 125.5(6) . . ?
C16G N4G Cu7 132.0(6) . . ?
C19G N4G Cu7 115.0(6) . . ?
C19G N4G C16G 110.1(7) . . ?
N1G C1G C2G 107.9(8) . . ?
N1G C1G C19G 113.2(8) . . ?
C2G C1G C19G 138.9(9) . . ?
F1G C2G C1G 125.8(8) . . ?
F1G C2G C3G 126.9(8) . . ?
C3G C2G C1G 107.3(8) . . ?
F2G C3G C2G 124.1(9) . . ?
F2G C3G C4G 127.2(8) . . ?
C2G C3G C4G 108.5(8) . . ?
N1G C4G C3G 105.8(8) . . ?
N1G C4G C5G 121.4(8) . . ?
C5G C4G C3G 132.8(8) . . ?
C4G C5G C6G 121.9(8) . . ?
C4G C5G C20G 119.4(8) . . ?
C6G C5G C20G 118.6(8) . . ?
N2G C6G C5G 125.6(8) . . ?
N2G C6G C7G 106.9(7) . . ?
C5G C6G C7G 127.4(8) . . ?
F3G C7G C6G 125.6(8) . . ?
C8G C7G F3G 125.3(8) . . ?
C8G C7G C6G 109.0(8) . . ?
F4G C8G C7G 125.2(8) . . ?
F4G C8G C9G 127.8(8) . . ?
C7G C8G C9G 106.9(8) . . ?
N2G C9G C8G 109.7(7) . . ?
N2G C9G C10G 125.7(8) . . ?
C8G C9G C10G 124.6(9) . . ?
C9G C10G C26G 119.4(8) . . ?
C11G C10G C9G 122.6(8) . . ?
C11G C10G C26G 117.9(8) . . ?
N3G C11G C10G 125.5(8) . . ?
N3G C11G C12G 108.2(8) . . ?
C12G C11G C10G 126.1(8) . . ?
F5G C12G C11G 127.5(8) . . ?
F5G C12G C13G 124.4(8) . . ?
C13G C12G C11G 108.2(8) . . ?
F6G C13G C12G 124.4(8) . . ?
F6G C13G C14G 126.8(8) . . ?
C12G C13G C14G 108.7(8) . . ?
N3G C14G C13G 107.5(8) . . ?
N3G C14G C15G 124.7(8) . . ?
C13G C14G C15G 127.7(8) . . ?
C14G C15G C32G 117.4(8) . . ?
C16G C15G C14G 123.7(8) . . ?
C16G C15G C32G 118.9(8) . . ?
N4G C16G C15G 120.0(8) . . ?
N4G C16G C17G 105.8(8) . . ?
C15G C16G C17G 134.2(8) . . ?
F7G C17G C16G 126.3(8) . . ?
F7G C17G C18G 123.6(8) . . ?
C18G C17G C16G 110.0(8) . . ?
F8G C18G C17G 128.6(8) . . ?
F8G C18G C19G 125.0(8) . . ?
C17G C18G C19G 106.4(8) . . ?
N4G C19G C1G 113.1(8) . . ?
N4G C19G C18G 107.6(7) . . ?
C1G C19G C18G 139.3(8) . . ?
C21G C20G C5G 119.6(7) . . ?
C25G C20G C5G 121.4(8) . . ?
C25G C20G C21G 119.0(8) . . ?
C20G C21G H21G 119.9 . . ?
C22G C21G C20G 120.2(9) . . ?
C22G C21G H21G 119.9 . . ?
C21G C22G H22G 119.9 . . ?
C21G C22G C23G 120.2(9) . . ?
C23G C22G H22G 119.9 . . ?
C22G C23G H23G 120.4 . . ?
C24G C23G C22G 119.3(9) . . ?
C24G C23G H23G 120.4 . . ?
C23G C24G H24G 119.9 . . ?
C25G C24G C23G 120.2(9) . . ?
C25G C24G H24G 119.9 . . ?
C20G C25G H25G 119.5 . . ?
C24G C25G C20G 121.1(9) . . ?
C24G C25G H25G 119.5 . . ?
C27G C26G C10G 119.0(7) . . ?
C27G C26G C31G 119.1(8) . . ?
C31G C26G C10G 121.8(8) . . ?
C26G C27G H27G 119.2 . . ?
C28G C27G C26G 121.7(9) . . ?
C28G C27G H27G 119.2 . . ?
C27G C28G H28G 120.4 . . ?
C27G C28G C29G 119.3(9) . . ?
C29G C28G H28G 120.4 . . ?
C28G C29G H29G 120.3 . . ?
C28G C29G C30G 119.4(10) . . ?
C30G C29G H29G 120.3 . . ?
C29G C30G H30G 120.3 . . ?
C31G C30G C29G 119.5(10) . . ?
C31G C30G H30G 120.3 . . ?
C26G C31G H31G 119.5 . . ?
C30G C31G C26G 121.0(9) . . ?
C30G C31G H31G 119.5 . . ?
C33G C32G C15G 118.3(8) . . ?
C37G C32G C15G 121.8(9) . . ?
C37G C32G C33G 119.9(9) . . ?
C32G C33G H33G 120.7 . . ?
C34G C33G C32G 118.5(10) . . ?
C34G C33G H33G 120.7 . . ?
C33G C34G H34G 119.2 . . ?
C35G C34G C33G 121.6(10) . . ?
C35G C34G H34G 119.2 . . ?
C34G C35G H35G 119.5 . . ?
C34G C35G C36G 121.1(10) . . ?
C36G C35G H35G 119.5 . . ?
C35G C36G H36G 121.1 . . ?
C35G C36G C37G 117.9(10) . . ?
C37G C36G H36G 121.1 . . ?
C32G C37G C36G 121.0(10) . . ?
C32G C37G H37G 119.5 . . ?
C36G C37G H37G 119.5 . . ?
Cl1 C38 Cl2 115.8(8) . . ?
Cl1 C38 H38 104.7 . . ?
Cl2 C38 H38 104.7 . . ?
Cl3 C38 Cl1 117.5(12) . . ?
Cl3 C38 Cl2 107.9(6) . . ?
Cl3 C38 H38 104.7 . . ?
Cl13 C42 H42 106.6 . . ?
Cl14 C42 Cl15 123.1(8) . . ?
Cl14 C42 Cl13 109.0(7) . . ?
Cl14 C42 Cl4 107.8(7) . . ?
Cl14 C42 H42 106.6 . . ?
Cl4 C42 Cl13 119.4(7) . . ?
Cl4 C42 H42 106.6 . . ?
Cl5 C39 Cl6 107.6(11) . . ?
Cl5 C39 H39 109.5 . . ?
Cl6 C39 H39 109.5 . . ?
Cl16 C39 Cl5 103.6(10) . . ?
Cl16 C39 Cl6 116.9(11) . . ?
Cl16 C39 H39 109.5 . . ?
Cl10 C41 Cl11 108.6(6) . . ?
Cl10 C41 H41 109.2 . . ?
Cl11 C41 H41 109.2 . . ?
Cl12 C41 Cl10 109.5(6) . . ?
Cl12 C41 Cl11 111.0(6) . . ?
Cl12 C41 H41 109.2 . . ?
O1A C43 H43D 109.5 . . ?
O1A C43 H43E 109.5 . . ?
O1A C43 H43F 109.5 . . ?
O1B C43 H43A 109.5 . . ?
O1B C43 H43B 109.5 . . ?
O1B C43 H43C 109.4 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
Cl8 C40 H40 108.6 . . ?
Cl9 C40 Cl8 100.6(8) . . ?
Cl9 C40 H40 108.6 . . ?
Cl7 C40 Cl8 98.3(9) . . ?
Cl7 C40 Cl9 129.8(14) . . ?
Cl7 C40 H40 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.897(7) . ?
Cu1 N2 1.908(8) . ?
Cu1 N3 1.920(7) . ?
Cu1 N4 1.910(8) . ?
F1 C2 1.371(11) . ?
F2 C3 1.345(11) . ?
F3 C7 1.328(11) . ?
F4 C8 1.358(12) . ?
F5 C12 1.328(11) . ?
F6 C13 1.329(11) . ?
F7 C17 1.338(10) . ?
F8 C18 1.340(10) . ?
N1 C1 1.381(11) . ?
N1 C4 1.377(12) . ?
N2 C6 1.378(12) . ?
N2 C9 1.390(12) . ?
N3 C11 1.389(12) . ?
N3 C14 1.372(12) . ?
N4 C16 1.372(11) . ?
N4 C19 1.360(11) . ?
C1 C2 1.394(13) . ?
C1 C19 1.416(13) . ?
C2 C3 1.319(13) . ?
C3 C4 1.442(13) . ?
C4 C5 1.399(13) . ?
C5 C6 1.422(13) . ?
C5 C20 1.468(13) . ?
C6 C7 1.431(14) . ?
C7 C8 1.339(14) . ?
C8 C9 1.410(14) . ?
C9 C10 1.412(14) . ?
C10 C11 1.371(14) . ?
C10 C26 1.524(14) . ?
C11 C12 1.425(14) . ?
C12 C13 1.343(14) . ?
C13 C14 1.418(13) . ?
C14 C15 1.406(13) . ?
C15 C16 1.386(13) . ?
C15 C32 1.495(14) . ?
C16 C17 1.440(13) . ?
C17 C18 1.359(13) . ?
C18 C19 1.401(13) . ?
C20 C21 1.426(13) . ?
C20 C25 1.392(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.336(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.346(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(14) . ?
C26 C31 1.368(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.360(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(17) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(14) . ?
C32 C37 1.374(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(14) . ?
C37 H37 0.9500 . ?
Cu2 N1B 1.903(7) . ?
Cu2 N2B 1.911(7) . ?
Cu2 N3B 1.903(8) . ?
Cu2 N4B 1.899(7) . ?
F1B C2B 1.350(10) . ?
F2B C3B 1.335(11) . ?
F3B C7B 1.347(11) . ?
F4B C8B 1.324(10) . ?
F5B C12B 1.339(10) . ?
F6B C13B 1.342(11) . ?
F7B C17B 1.346(10) . ?
F8B C18B 1.356(10) . ?
N1B C1B 1.335(11) . ?
N1B C4B 1.382(12) . ?
N2B C6B 1.392(12) . ?
N2B C9B 1.395(12) . ?
N3B C11B 1.394(11) . ?
N3B C14B 1.378(11) . ?
N4B C16B 1.399(11) . ?
N4B C19B 1.345(11) . ?
C1B C2B 1.381(13) . ?
C1B C19B 1.433(13) . ?
C2B C3B 1.363(13) . ?
C3B C4B 1.418(13) . ?
C4B C5B 1.418(13) . ?
C5B C6B 1.414(13) . ?
C5B C20B 1.463(13) . ?
C6B C7B 1.433(13) . ?
C7B C8B 1.326(14) . ?
C8B C9B 1.437(13) . ?
C9B C10B 1.373(13) . ?
C10B C11B 1.394(13) . ?
C10B C26B 1.493(12) . ?
C11B C12B 1.422(13) . ?
C12B C13B 1.330(13) . ?
C13B C14B 1.417(13) . ?
C14B C15B 1.423(13) . ?
C15B C16B 1.382(13) . ?
C15B C32B 1.482(13) . ?
C16B C17B 1.425(12) . ?
C17B C18B 1.338(13) . ?
C18B C19B 1.424(12) . ?
C20B C21B 1.415(13) . ?
C20B C25B 1.381(14) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.392(14) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.374(15) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.366(16) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.392(15) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.389(13) . ?
C26B C31B 1.388(12) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.377(14) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.392(13) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.361(13) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.408(13) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.360(12) . ?
C32B C37B 1.402(12) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.366(13) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.378(13) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.384(13) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.381(13) . ?
C37B H37B 0.9500 . ?
Cu3 N1C 1.914(7) . ?
Cu3 N2C 1.931(8) . ?
Cu3 N3C 1.904(7) . ?
Cu3 N4C 1.905(8) . ?
F1C C2C 1.347(11) . ?
F2C C3C 1.343(10) . ?
F3C C7C 1.333(10) . ?
F4C C8C 1.337(11) . ?
F5C C12C 1.344(11) . ?
F6C C13C 1.343(10) . ?
F7C C17C 1.336(11) . ?
F8C C18C 1.334(11) . ?
N1C C1C 1.321(12) . ?
N1C C4C 1.412(12) . ?
N2C C6C 1.372(11) . ?
N2C C9C 1.382(12) . ?
N3C C11C 1.387(12) . ?
N3C C14C 1.394(12) . ?
N4C C16C 1.394(11) . ?
N4C C19C 1.355(11) . ?
C1C C2C 1.420(13) . ?
C1C C19C 1.429(13) . ?
C2C C3C 1.330(13) . ?
C3C C4C 1.426(14) . ?
C4C C5C 1.387(14) . ?
C5C C6C 1.415(13) . ?
C5C C20C 1.497(13) . ?
C6C C7C 1.430(14) . ?
C7C C8C 1.297(13) . ?
C8C C9C 1.425(13) . ?
C9C C10C 1.418(13) . ?
C10C C11C 1.403(13) . ?
C10C C26C 1.472(13) . ?
C11C C12C 1.429(12) . ?
C12C C13C 1.340(14) . ?
C13C C14C 1.410(13) . ?
C14C C15C 1.415(14) . ?
C15C C16C 1.390(13) . ?
C15C C32C 1.476(13) . ?
C16C C17C 1.419(14) . ?
C17C C18C 1.356(13) . ?
C18C C19C 1.393(14) . ?
C20C C21C 1.367(13) . ?
C20C C25C 1.376(12) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.388(13) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.374(14) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.368(14) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.389(13) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.401(13) . ?
C26C C31C 1.373(13) . ?
C27C H27C 0.9500 . ?
C27C C28C 1.362(14) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.383(14) . ?
C29C H29C 0.9500 . ?
C29C C30C 1.341(14) . ?
C30C H30C 0.9500 . ?
C30C C31C 1.353(14) . ?
C31C H31C 0.9500 . ?
C32C C33C 1.394(13) . ?
C32C C37C 1.402(12) . ?
C33C H33C 0.9500 . ?
C33C C34C 1.368(14) . ?
C34C H34C 0.9500 . ?
C34C C35C 1.362(14) . ?
C35C H35C 0.9500 . ?
C35C C36C 1.385(14) . ?
C36C H36C 0.9500 . ?
C36C C37C 1.392(13) . ?
C37C H37C 0.9500 . ?
Cu4 N1D 1.909(7) . ?
Cu4 N2D 1.920(7) . ?
Cu4 N3D 1.908(8) . ?
Cu4 N4D 1.907(7) . ?
F1D C2D 1.331(10) . ?
F2D C3D 1.349(10) . ?
F3D C7D 1.353(12) . ?
F4D C8D 1.354(12) . ?
F5D C12D 1.337(11) . ?
F6D C13D 1.343(11) . ?
F7D C17D 1.347(9) . ?
F8D C18D 1.328(10) . ?
N1D C1D 1.356(11) . ?
N1D C4D 1.368(11) . ?
N2D C6D 1.411(13) . ?
N2D C9D 1.344(12) . ?
N3D C11D 1.397(12) . ?
N3D C14D 1.383(11) . ?
N4D C16D 1.384(11) . ?
N4D C19D 1.350(11) . ?
C1D C2D 1.415(13) . ?
C1D C19D 1.443(13) . ?
C2D C3D 1.341(12) . ?
C3D C4D 1.423(13) . ?
C4D C5D 1.372(12) . ?
C5D C6D 1.419(14) . ?
C5D C20D 1.475(13) . ?
C6D C7D 1.414(14) . ?
C7D C8D 1.316(16) . ?
C8D C9D 1.423(14) . ?
C9D C10D 1.404(15) . ?
C10D C11D 1.421(14) . ?
C10D C26D 1.483(15) . ?
C11D C12D 1.410(14) . ?
C12D C13D 1.326(13) . ?
C13D C14D 1.419(13) . ?
C14D C15D 1.429(12) . ?
C15D C16D 1.357(12) . ?
C15D C32D 1.474(12) . ?
C16D C17D 1.433(12) . ?
C17D C18D 1.372(12) . ?
C18D C19D 1.406(12) . ?
C20D C21D 1.409(12) . ?
C20D C25D 1.396(14) . ?
C21D H21D 0.9500 . ?
C21D C22D 1.377(13) . ?
C22D H22D 0.9500 . ?
C22D C23D 1.372(14) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.399(14) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.378(14) . ?
C25D H25D 0.9500 . ?
C26D C27D 1.416(15) . ?
C26D C31D 1.416(15) . ?
C27D H27D 0.9500 . ?
C27D C28D 1.386(16) . ?
C28D H28D 0.9500 . ?
C28D C29D 1.36(2) . ?
C29D H29D 0.9500 . ?
C29D C30D 1.38(2) . ?
C30D H30D 0.9500 . ?
C30D C31D 1.370(18) . ?
C31D H31D 0.9500 . ?
C32D C33D 1.391(13) . ?
C32D C37D 1.415(13) . ?
C33D H33D 0.9500 . ?
C33D C34D 1.399(13) . ?
C34D H34D 0.9500 . ?
C34D C35D 1.405(14) . ?
C35D H35D 0.9500 . ?
C35D C36D 1.376(14) . ?
C36D H36D 0.9500 . ?
C36D C37D 1.376(13) . ?
C37D H37D 0.9500 . ?
Cu5 N1E 1.908(6) . ?
Cu5 N2E 1.906(7) . ?
Cu5 N3E 1.904(6) . ?
Cu5 N4E 1.915(7) . ?
F1E C2E 1.347(9) . ?
F2E C3E 1.336(9) . ?
F3E C7E 1.330(9) . ?
F4E C8E 1.358(10) . ?
F5E C12E 1.356(10) . ?
F6E C13E 1.335(10) . ?
F7E C17E 1.327(9) . ?
F8E C18E 1.333(9) . ?
N1E C1E 1.333(10) . ?
N1E C4E 1.375(10) . ?
N2E C6E 1.396(10) . ?
N2E C9E 1.385(11) . ?
N3E C11E 1.386(11) . ?
N3E C14E 1.393(11) . ?
N4E C16E 1.375(10) . ?
N4E C19E 1.358(10) . ?
C1E C2E 1.400(11) . ?
C1E C19E 1.435(11) . ?
C2E C3E 1.348(12) . ?
C3E C4E 1.434(11) . ?
C4E C5E 1.385(12) . ?
C5E C6E 1.416(11) . ?
C5E C20E 1.502(12) . ?
C6E C7E 1.396(12) . ?
C7E C8E 1.345(12) . ?
C8E C9E 1.411(12) . ?
C9E C10E 1.408(12) . ?
C10E C11E 1.394(12) . ?
C10E C26E 1.505(13) . ?
C11E C12E 1.434(12) . ?
C12E C13E 1.326(12) . ?
C13E C14E 1.428(12) . ?
C14E C15E 1.409(12) . ?
C15E C16E 1.389(11) . ?
C15E C32E 1.489(12) . ?
C16E C17E 1.431(12) . ?
C17E C18E 1.354(11) . ?
C18E C19E 1.413(11) . ?
C20E C21E 1.381(12) . ?
C20E C25E 1.400(12) . ?
C21E H21E 0.9500 . ?
C21E C22E 1.404(13) . ?
C22E H22E 0.9500 . ?
C22E C23E 1.386(14) . ?
C23E H23E 0.9500 . ?
C23E C24E 1.388(14) . ?
C24E H24E 0.9500 . ?
C24E C25E 1.362(13) . ?
C25E H25E 0.9500 . ?
C26E C27E 1.382(14) . ?
C26E C31E 1.401(14) . ?
C27E H27E 0.9500 . ?
C27E C28E 1.372(15) . ?
C28E H28E 0.9500 . ?
C28E C29E 1.342(18) . ?
C29E H29E 0.9500 . ?
C29E C30E 1.375(18) . ?
C30E H30E 0.9500 . ?
C30E C31E 1.390(15) . ?
C31E H31E 0.9500 . ?
C32E C33E 1.367(12) . ?
C32E C37E 1.393(11) . ?
C33E H33E 0.9500 . ?
C33E C34E 1.376(12) . ?
C34E H34E 0.9500 . ?
C34E C35E 1.373(12) . ?
C35E H35E 0.9500 . ?
C35E C36E 1.403(13) . ?
C36E H36E 0.9500 . ?
C36E C37E 1.376(13) . ?
C37E H37E 0.9500 . ?
Cu6 N1F 1.914(7) . ?
Cu6 N2F 1.907(7) . ?
Cu6 N3F 1.909(7) . ?
Cu6 N4F 1.902(7) . ?
F1F C2F 1.343(10) . ?
F2F C3F 1.355(10) . ?
F3F C7F 1.330(10) . ?
F4F C8F 1.351(11) . ?
F5F C12F 1.335(10) . ?
F6F C13F 1.348(9) . ?
F7F C17F 1.330(9) . ?
F8F C18F 1.342(9) . ?
N1F C1F 1.349(11) . ?
N1F C4F 1.359(11) . ?
N2F C6F 1.388(11) . ?
N2F C9F 1.388(11) . ?
N3F C11F 1.379(11) . ?
N3F C14F 1.386(10) . ?
N4F C16F 1.383(10) . ?
N4F C19F 1.357(11) . ?
C1F C2F 1.401(12) . ?
C1F C19F 1.422(12) . ?
C2F C3F 1.342(12) . ?
C3F C4F 1.418(13) . ?
C4F C5F 1.382(12) . ?
C5F C6F 1.417(13) . ?
C5F C20F 1.511(13) . ?
C6F C7F 1.418(13) . ?
C7F C8F 1.325(13) . ?
C8F C9F 1.427(13) . ?
C9F C10F 1.403(13) . ?
C10F C11F 1.426(12) . ?
C10F C26F 1.465(13) . ?
C11F C12F 1.403(12) . ?
C12F C13F 1.357(12) . ?
C13F C14F 1.398(12) . ?
C14F C15F 1.418(12) . ?
C15F C16F 1.392(12) . ?
C15F C32F 1.495(11) . ?
C16F C17F 1.433(12) . ?
C17F C18F 1.364(12) . ?
C18F C19F 1.405(12) . ?
C20F C21F 1.374(13) . ?
C20F C25F 1.369(14) . ?
C21F H21F 0.9500 . ?
C21F C22F 1.360(13) . ?
C22F H22F 0.9500 . ?
C22F C23F 1.353(15) . ?
C23F H23F 0.9500 . ?
C23F C24F 1.341(17) . ?
C24F H24F 0.9500 . ?
C24F C25F 1.387(16) . ?
C25F H25F 0.9500 . ?
C26F C27F 1.407(14) . ?
C26F C31F 1.384(13) . ?
C27F H27F 0.9500 . ?
C27F C28F 1.385(15) . ?
C28F H28F 0.9500 . ?
C28F C29F 1.349(17) . ?
C29F H29F 0.9500 . ?
C29F C30F 1.394(16) . ?
C30F H30F 0.9500 . ?
C30F C31F 1.385(14) . ?
C31F H31F 0.9500 . ?
C32F C33F 1.386(11) . ?
C32F C37F 1.398(12) . ?
C33F H33F 0.9500 . ?
C33F C34F 1.367(12) . ?
C34F H34F 0.9500 . ?
C34F C35F 1.374(12) . ?
C35F H35F 0.9500 . ?
C35F C36F 1.393(12) . ?
C36F H36F 0.9500 . ?
C36F C37F 1.377(12) . ?
C37F H37F 0.9500 . ?
Cu7 N1G 1.909(7) . ?
Cu7 N2G 1.903(7) . ?
Cu7 N3G 1.904(7) . ?
Cu7 N4G 1.896(7) . ?
F1G C2G 1.343(10) . ?
F2G C3G 1.344(10) . ?
F3G C7G 1.342(10) . ?
F4G C8G 1.338(10) . ?
F5G C12G 1.347(10) . ?
F6G C13G 1.346(10) . ?
F7G C17G 1.347(10) . ?
F8G C18G 1.323(10) . ?
N1G C1G 1.340(11) . ?
N1G C4G 1.371(11) . ?
N2G C6G 1.396(10) . ?
N2G C9G 1.351(11) . ?
N3G C11G 1.378(11) . ?
N3G C14G 1.395(11) . ?
N4G C16G 1.379(11) . ?
N4G C19G 1.357(11) . ?
C1G C2G 1.408(12) . ?
C1G C19G 1.417(12) . ?
C2G C3G 1.356(13) . ?
C3G C4G 1.417(13) . ?
C4G C5G 1.405(12) . ?
C5G C6G 1.407(12) . ?
C5G C20G 1.483(12) . ?
C6G C7G 1.414(12) . ?
C7G C8G 1.341(12) . ?
C8G C9G 1.411(12) . ?
C9G C10G 1.429(12) . ?
C10G C11G 1.421(12) . ?
C10G C26G 1.482(12) . ?
C11G C12G 1.400(12) . ?
C12G C13G 1.349(13) . ?
C13G C14G 1.396(12) . ?
C14G C15G 1.407(12) . ?
C15G C16G 1.386(12) . ?
C15G C32G 1.497(13) . ?
C16G C17G 1.419(13) . ?
C17G C18G 1.349(13) . ?
C18G C19G 1.440(12) . ?
C20G C21G 1.397(12) . ?
C20G C25G 1.380(12) . ?
C21G H21G 0.9500 . ?
C21G C22G 1.372(13) . ?
C22G H22G 0.9500 . ?
C22G C23G 1.398(13) . ?
C23G H23G 0.9500 . ?
C23G C24G 1.382(14) . ?
C24G H24G 0.9500 . ?
C24G C25G 1.370(13) . ?
C25G H25G 0.9500 . ?
C26G C27G 1.373(12) . ?
C26G C31G 1.381(12) . ?
C27G H27G 0.9500 . ?
C27G C28G 1.371(13) . ?
C28G H28G 0.9500 . ?
C28G C29G 1.396(14) . ?
C29G H29G 0.9500 . ?
C29G C30G 1.406(15) . ?
C30G H30G 0.9500 . ?
C30G C31G 1.373(14) . ?
C31G H31G 0.9500 . ?
C32G C33G 1.417(13) . ?
C32G C37G 1.356(13) . ?
C33G H33G 0.9500 . ?
C33G C34G 1.390(14) . ?
C34G H34G 0.9500 . ?
C34G C35G 1.340(15) . ?
C35G H35G 0.9500 . ?
C35G C36G 1.402(16) . ?
C36G H36G 0.9500 . ?
C36G C37G 1.415(14) . ?
C37G H37G 0.9500 . ?
Cl1 C38 1.643(14) . ?
Cl2 C38 1.910(18) . ?
Cl3 C38 1.637(15) . ?
C38 H38 1.0000 . ?
Cl15 C42 1.921(16) . ?
Cl13 C42 1.817(15) . ?
Cl14 C42 1.693(12) . ?
Cl4 C42 1.759(13) . ?
C42 H42 1.0000 . ?
Cl5 C39 1.752(17) . ?
Cl6 C39 1.795(19) . ?
Cl16 C39 1.648(19) . ?
C39 H39 1.0000 . ?
Cl8 C40 1.922(19) . ?
Cl9 C40 1.629(16) . ?
Cl10 C41 1.747(11) . ?
Cl11 C41 1.763(11) . ?
Cl12 C41 1.707(11) . ?
C41 H41 1.0000 . ?
O1A C43 1.410(17) . ?
O1B C43 1.441(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
C40 H40 1.0000 . ?
C40 Cl7 1.606(17) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 604.2 279.7 ?
2 -0.239 0.000 0.500 768.9 339.5 ?
3 -0.910 0.500 0.000 768.9 339.5 ?
4 0.000 0.500 0.500 604.2 279.7 ?
5 0.386 0.737 0.497 10.6 0.0 ?
6 0.386 0.763 0.997 10.6 0.2 ?
7 0.614 0.237 0.003 10.6 0.2 ?
8 0.614 0.263 0.503 10.6 0.2 ?
