#------------------------------------------------------------------------------
#$Date: 2019-11-25 11:02:44 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/01/4130169.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_4130169
loop_
_publ_author_name
'Lionetti, Davide'
'de Ruiter, Graham'
'Agapie, Theodor'
_publ_section_title
;
 A trans-Hyponitrite Intermediate in the Reductive Coupling and
 Deoxygenation of Nitric Oxide by a Tricopper-Lewis Acid Complex.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5008
_journal_page_last               5011
_journal_paper_doi               10.1021/jacs.6b01083
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'C146 H156 Cu6 N32 O8 Y2, 2(C4 H10 O), 6(C F3 O3 S), 0.5(C4 H6 N2)'
_chemical_formula_sum            'C162 H179 Cu6 F18 N33 O28 S6 Y2'
_chemical_formula_weight         4129.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                105.556(3)
_cell_angle_beta                 105.602(3)
_cell_angle_gamma                94.915(3)
_cell_formula_units_Z            1
_cell_length_a                   13.8507(13)
_cell_length_b                   16.8194(17)
_cell_length_c                   21.214(2)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.45
_cell_volume                     4518.8(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 v2014.7-1 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CMOS Area Detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type
;   
'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS' 
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            238176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.192
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_source_current           1
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0694 before and 0.0537 after correction. The Ratio of minimum to maximum transmission is 0.9327. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         20712
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0847P)²+9.8296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15785
_reflns_number_total             20712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b01083_si_001.cif
_cod_data_source_block           p15262_a
_cod_original_cell_volume        4518.7(8)
_cod_database_code               4130169
_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   0.881
_shelx_estimated_absorpt_t_min   0.760
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N16, C83}
3. Restrained distances
 O17-C79 \\sim O17-C80
 with sigma of 0.02
 C79-C78 \\sim C80-C81
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uiso(N16) = Uiso(C83)
5. Others
 Sof(S3)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(O11)=Sof(O13)=Sof(O15)=Sof(C76)=1-FVAR(1)
 Sof(S4)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(O12)=Sof(O14)=Sof(O16)=Sof(C77)=FVAR(1)
 Fixed Sof: N16(0.5) C83(0.5) H83A(0.5) H83B(0.5) H83C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C15(H15A,H15B), C16(H16A,H16B), C22(H22A,H22B), C36(H36A,H36B), C37(H37A,H37B),
  C43(H43A,H43B), C59(H59A,H59B), C60(H60A,H60B), C66(H66A,H66B), C79(H79A,
 H79B), C80(H80A,H80B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32), C39(H39), C40(H40),
  C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C51(H51),
 C53(H53), C55(H55), C62(H62), C63(H63), C64(H64), C65(H65), C68(H68), C69(H69),
  C70(H70), C71(H71)
6.c Idealised Me refined with riding coordinates:
 C78(H78A,H78B,H78C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C35(H35A,H35B,H35C), C50(H50A,H50B,H50C), C58(H58A,H58B,
 H58C), C73(H73A,H73B,H73C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Y1 Y 0.42690(2) 0.50662(2) 0.67366(2) 0.02097(9) Uani 1 1 d . . . . .
Cu1 Cu 0.58294(3) 0.63644(3) 0.61759(2) 0.02285(10) Uani 1 1 d . . . . .
Cu2 Cu 0.45760(4) 0.73754(3) 1.02977(2) 0.03008(12) Uani 1 1 d . . . . .
Cu3 Cu 0.16401(4) 0.87282(3) 0.62900(2) 0.03430(12) Uani 1 1 d . . . . .
O1 O 0.55909(18) 0.61575(15) 0.70944(12) 0.0247(5) Uani 1 1 d . . . . .
O2 O 0.42461(19) 0.56778(15) 0.78030(12) 0.0241(5) Uani 1 1 d . . . . .
O3 O 0.31630(18) 0.58958(15) 0.65019(12) 0.0239(5) Uani 1 1 d . . . . .
O4 O 0.50780(19) 0.52069(15) 0.58428(12) 0.0259(5) Uani 1 1 d . . . . .
N1 N 0.4285(2) 0.34507(19) 0.63546(15) 0.0266(6) Uani 1 1 d . . . . .
N2 N 0.5824(2) 0.4663(2) 0.74634(15) 0.0281(6) Uani 1 1 d . . . . .
N3 N 0.2878(2) 0.42569(19) 0.69692(15) 0.0260(6) Uani 1 1 d . . . . .
N4 N 0.3001(2) 0.42912(17) 0.55650(14) 0.0237(6) Uani 1 1 d . . . . .
N5 N 0.6540(2) 0.75766(19) 0.66477(15) 0.0258(6) Uani 1 1 d . . . . .
N6 N 0.7262(2) 0.6128(2) 0.64422(15) 0.0294(7) Uani 1 1 d . . . . .
N7 N 0.4736(2) 0.68999(18) 0.57093(14) 0.0226(6) Uani 1 1 d . . . . .
N8 N 0.5295(2) 0.71793(19) 0.94658(15) 0.0275(6) Uani 1 1 d . . . . .
N9 N 0.5467(3) 0.6525(2) 1.05207(16) 0.0322(7) Uani 1 1 d . . . . .
N10 N 0.5249(2) 0.8572(2) 1.04889(16) 0.0311(7) Uani 1 1 d . . . . .
N11 N 0.3301(3) 0.7212(2) 1.04695(18) 0.0376(8) Uani 1 1 d . . . . .
N12 N 0.2440(2) 0.80641(19) 0.70421(15) 0.0263(6) Uani 1 1 d . . . . .
N13 N 0.0922(3) 0.9032(2) 0.70264(17) 0.0334(7) Uani 1 1 d . . . . .
N14 N 0.3107(3) 0.9290(2) 0.65424(18) 0.0376(8) Uani 1 1 d . . . . .
N15 N 0.0864(3) 0.8554(2) 0.53543(17) 0.0365(8) Uani 1 1 d . . . . .
N17 N 0.4792(2) 0.47947(19) 0.51480(15) 0.0271(6) Uani 1 1 d . . . . .
C1 C 0.5306(3) 0.3261(2) 0.66607(19) 0.0314(8) Uani 1 1 d . . . . .
H1A H 0.5771 0.3390 0.6407 0.038 Uiso 1 1 calc R . . . .
H1B H 0.5249 0.2657 0.6619 0.038 Uiso 1 1 calc R . . . .
C2 C 0.5740(3) 0.3773(2) 0.74130(19) 0.0335(8) Uani 1 1 d . . . . .
H2A H 0.5288 0.3634 0.7673 0.040 Uiso 1 1 calc R . . . .
H2B H 0.6418 0.3643 0.7611 0.040 Uiso 1 1 calc R . . . .
C3 C 0.3522(3) 0.2975(2) 0.6553(2) 0.0303(8) Uani 1 1 d . . . . .
H3A H 0.3848 0.2925 0.7014 0.036 Uiso 1 1 calc R . . . .
H3B H 0.3313 0.2402 0.6225 0.036 Uiso 1 1 calc R . . . .
C4 C 0.2573(3) 0.3370(2) 0.6568(2) 0.0307(8) Uani 1 1 d . . . . .
H4A H 0.2159 0.3315 0.6094 0.037 Uiso 1 1 calc R . . . .
H4B H 0.2156 0.3078 0.6778 0.037 Uiso 1 1 calc R . . . .
C5 C 0.4085(3) 0.3201(2) 0.55995(18) 0.0295(8) Uani 1 1 d . . . . .
H5A H 0.4049 0.2588 0.5427 0.035 Uiso 1 1 calc R . . . .
H5B H 0.4664 0.3472 0.5498 0.035 Uiso 1 1 calc R . . . .
C6 C 0.3116(3) 0.3431(2) 0.52177(18) 0.0297(8) Uani 1 1 d . . . . .
H6A H 0.3123 0.3390 0.4744 0.036 Uiso 1 1 calc R . . . .
H6B H 0.2527 0.3029 0.5187 0.036 Uiso 1 1 calc R . . . .
C7 C 0.6630(3) 0.5133(3) 0.79004(18) 0.0308(8) Uani 1 1 d . . . . .
H7 H 0.7094 0.4868 0.8158 0.037 Uiso 1 1 calc R . . . .
C8 C 0.6915(3) 0.6027(2) 0.80452(18) 0.0287(8) Uani 1 1 d . . . . .
C9 C 0.7792(3) 0.6436(3) 0.86045(19) 0.0331(9) Uani 1 1 d . . . . .
H9 H 0.8145 0.6115 0.8867 0.040 Uiso 1 1 calc R . . . .
C10 C 0.8153(3) 0.7275(3) 0.87833(19) 0.0371(10) Uani 1 1 d . . . . .
C11 C 0.7654(3) 0.7724(3) 0.83636(19) 0.0333(9) Uani 1 1 d . . . . .
H11 H 0.7901 0.8303 0.8469 0.040 Uiso 1 1 calc R . . . .
C12 C 0.6810(3) 0.7347(2) 0.78003(18) 0.0286(8) Uani 1 1 d . . . . .
C13 C 0.6395(3) 0.6494(2) 0.76372(17) 0.0256(7) Uani 1 1 d . . . . .
C14 C 0.9065(3) 0.7714(3) 0.9400(2) 0.0482(12) Uani 1 1 d . . . . .
H14A H 0.9543 0.8046 0.9263 0.072 Uiso 1 1 calc GR . . . .
H14B H 0.9402 0.7297 0.9581 0.072 Uiso 1 1 calc GR . . . .
H14C H 0.8842 0.8085 0.9756 0.072 Uiso 1 1 calc GR . . . .
C15 C 0.6331(3) 0.7830(2) 0.73333(18) 0.0286(8) Uani 1 1 d . . . . .
H15A H 0.6593 0.8435 0.7562 0.034 Uiso 1 1 calc R . . . .
H15B H 0.5586 0.7740 0.7253 0.034 Uiso 1 1 calc R . . . .
C16 C 0.7653(3) 0.7643(3) 0.6747(2) 0.0322(8) Uani 1 1 d . . . . .
H16A H 0.8028 0.8068 0.7191 0.039 Uiso 1 1 calc R . . . .
H16B H 0.7815 0.7827 0.6376 0.039 Uiso 1 1 calc R . . . .
C17 C 0.7983(3) 0.6821(3) 0.67404(18) 0.0328(8) Uani 1 1 d . . . . .
C18 C 0.9006(3) 0.6772(3) 0.7002(2) 0.0471(11) Uani 1 1 d . . . . .
H18 H 0.9509 0.7263 0.7206 0.057 Uiso 1 1 calc R . . . .
C19 C 0.9266(4) 0.5990(4) 0.6954(2) 0.0545(13) Uani 1 1 d . . . . .
H19 H 0.9959 0.5938 0.7119 0.065 Uiso 1 1 calc R . . . .
C20 C 0.8532(4) 0.5289(3) 0.6671(2) 0.0465(11) Uani 1 1 d . . . . .
H20 H 0.8707 0.4750 0.6648 0.056 Uiso 1 1 calc R . . . .
C21 C 0.7527(3) 0.5377(3) 0.6420(2) 0.0362(9) Uani 1 1 d . . . . .
H21 H 0.7014 0.4892 0.6226 0.043 Uiso 1 1 calc R . . . .
C22 C 0.6085(3) 0.8106(2) 0.62289(19) 0.0283(8) Uani 1 1 d . . . . .
H22A H 0.6485 0.8162 0.5915 0.034 Uiso 1 1 calc R . . . .
H22B H 0.6112 0.8673 0.6534 0.034 Uiso 1 1 calc R . . . .
C23 C 0.5000(3) 0.7729(2) 0.58166(18) 0.0255(7) Uani 1 1 d . . . . .
C24 C 0.4328(3) 0.8184(2) 0.55149(19) 0.0296(8) Uani 1 1 d . . . . .
H24 H 0.4526 0.8768 0.5599 0.036 Uiso 1 1 calc R . . . .
C25 C 0.3369(3) 0.7782(2) 0.5091(2) 0.0314(8) Uani 1 1 d . . . . .
H25 H 0.2902 0.8082 0.4876 0.038 Uiso 1 1 calc R . . . .
C26 C 0.3102(3) 0.6932(2) 0.49850(19) 0.0288(8) Uani 1 1 d . . . . .
H26 H 0.2447 0.6641 0.4696 0.035 Uiso 1 1 calc R . . . .
C27 C 0.3794(3) 0.6515(2) 0.53025(17) 0.0242(7) Uani 1 1 d . . . . .
H27 H 0.3602 0.5934 0.5233 0.029 Uiso 1 1 calc R . . . .
C28 C 0.2312(3) 0.4574(2) 0.73297(18) 0.0287(8) Uani 1 1 d . . . . .
H28 H 0.1707 0.4224 0.7288 0.034 Uiso 1 1 calc R . . . .
C29 C 0.2517(3) 0.5415(2) 0.77915(18) 0.0279(8) Uani 1 1 d . . . . .
C30 C 0.1745(3) 0.5699(3) 0.80650(19) 0.0351(9) Uani 1 1 d . . . . .
H30 H 0.1106 0.5342 0.7921 0.042 Uiso 1 1 calc R . . . .
C31 C 0.1887(3) 0.6484(3) 0.8540(2) 0.0391(10) Uani 1 1 d . . . . .
C32 C 0.2850(3) 0.6972(3) 0.87639(19) 0.0349(9) Uani 1 1 d . . . . .
H32 H 0.2965 0.7508 0.9093 0.042 Uiso 1 1 calc R . . . .
C33 C 0.3646(3) 0.6714(2) 0.85296(17) 0.0269(8) Uani 1 1 d . . . . .
C34 C 0.3496(3) 0.5926(2) 0.80216(17) 0.0255(7) Uani 1 1 d . . . . .
C35 C 0.1035(4) 0.6794(4) 0.8807(3) 0.0571(14) Uani 1 1 d . . . . .
H35A H 0.0650 0.7087 0.8507 0.086 Uiso 1 1 calc GR . . . .
H35B H 0.1322 0.7179 0.9274 0.086 Uiso 1 1 calc GR . . . .
H35C H 0.0581 0.6317 0.8811 0.086 Uiso 1 1 calc GR . . . .
C36 C 0.4671(3) 0.7269(2) 0.88037(17) 0.0287(8) Uani 1 1 d . . . . .
H36A H 0.5042 0.7127 0.8460 0.034 Uiso 1 1 calc R . . . .
H36B H 0.4576 0.7859 0.8873 0.034 Uiso 1 1 calc R . . . .
C37 C 0.6204(3) 0.7841(2) 0.9784(2) 0.0325(8) Uani 1 1 d . . . . .
H37A H 0.6485 0.7937 0.9423 0.039 Uiso 1 1 calc R . . . .
H37B H 0.6731 0.7656 1.0106 0.039 Uiso 1 1 calc R . . . .
C38 C 0.5950(3) 0.8652(2) 1.01687(18) 0.0301(8) Uani 1 1 d . . . . .
C39 C 0.6447(3) 0.9426(3) 1.0210(2) 0.0368(9) Uani 1 1 d . . . . .
H39 H 0.6937 0.9462 0.9976 0.044 Uiso 1 1 calc R . . . .
C40 C 0.6212(3) 1.0148(3) 1.0603(2) 0.0387(9) Uani 1 1 d . . . . .
H40 H 0.6543 1.0686 1.0644 0.046 Uiso 1 1 calc R . . . .
C41 C 0.5489(3) 1.0065(3) 1.0931(2) 0.0385(9) Uani 1 1 d . . . . .
H41 H 0.5314 1.0546 1.1201 0.046 Uiso 1 1 calc R . . . .
C42 C 0.5023(3) 0.9273(3) 1.0862(2) 0.0354(9) Uani 1 1 d . . . . .
H42 H 0.4522 0.9222 1.1085 0.043 Uiso 1 1 calc R . . . .
C43 C 0.5601(3) 0.6351(2) 0.93715(18) 0.0308(8) Uani 1 1 d . . . . .
H43A H 0.6213 0.6355 0.9215 0.037 Uiso 1 1 calc R . . . .
H43B H 0.5049 0.5927 0.9010 0.037 Uiso 1 1 calc R . . . .
C44 C 0.5830(3) 0.6108(2) 1.00248(18) 0.0301(8) Uani 1 1 d . . . . .
C45 C 0.6348(3) 0.5448(3) 1.0092(2) 0.0371(9) Uani 1 1 d . . . . .
H45 H 0.6614 0.5170 0.9740 0.045 Uiso 1 1 calc R . . . .
C46 C 0.6474(4) 0.5197(3) 1.0675(2) 0.0435(10) Uani 1 1 d . . . . .
H46 H 0.6809 0.4738 1.0725 0.052 Uiso 1 1 calc R . . . .
C47 C 0.6095(4) 0.5636(3) 1.1188(2) 0.0430(10) Uani 1 1 d . . . . .
H47 H 0.6172 0.5483 1.1597 0.052 Uiso 1 1 calc R . . . .
C48 C 0.5614(4) 0.6285(3) 1.1093(2) 0.0401(10) Uani 1 1 d . . . . .
H48 H 0.5368 0.6587 1.1448 0.048 Uiso 1 1 calc R . . . .
C49 C 0.2616(4) 0.7206(3) 1.0680(2) 0.0415(10) Uani 1 1 d . . . . .
C50 C 0.1759(4) 0.7204(4) 1.0948(3) 0.0604(14) Uani 1 1 d . . . . .
H50A H 0.1125 0.7013 1.0565 0.091 Uiso 1 1 calc GR . . . .
H50B H 0.1761 0.7771 1.1229 0.091 Uiso 1 1 calc GR . . . .
H50C H 0.1810 0.6825 1.1230 0.091 Uiso 1 1 calc GR . . . .
C51 C 0.2263(3) 0.4557(2) 0.52120(17) 0.0241(7) Uani 1 1 d . . . . .
H51 H 0.1915 0.4194 0.4763 0.029 Uiso 1 1 calc R . . . .
C52 C 0.1893(3) 0.5336(2) 0.54090(17) 0.0224(7) Uani 1 1 d . . . . .
C53 C 0.1061(3) 0.5470(2) 0.49262(18) 0.0259(7) Uani 1 1 d . . . . .
H53 H 0.0796 0.5062 0.4488 0.031 Uiso 1 1 calc R . . . .
C54 C 0.0612(3) 0.6172(2) 0.50629(19) 0.0268(7) Uani 1 1 d . . . . .
C55 C 0.0950(3) 0.6704(2) 0.57326(19) 0.0289(8) Uani 1 1 d . . . . .
H55 H 0.0601 0.7157 0.5853 0.035 Uiso 1 1 calc R . . . .
C56 C 0.1769(3) 0.6609(2) 0.62341(18) 0.0261(7) Uani 1 1 d . . . . .
C57 C 0.2321(3) 0.5943(2) 0.60696(17) 0.0231(7) Uani 1 1 d . . . . .
C58 C -0.0216(3) 0.6340(3) 0.4511(2) 0.0340(8) Uani 1 1 d . . . . .
H58A H 0.0090 0.6588 0.4227 0.051 Uiso 1 1 calc GR . . . .
H58B H -0.0607 0.6729 0.4725 0.051 Uiso 1 1 calc GR . . . .
H58C H -0.0669 0.5813 0.4224 0.051 Uiso 1 1 calc GR . . . .
C59 C 0.2035(3) 0.7181(2) 0.69595(19) 0.0303(8) Uani 1 1 d . . . . .
H59A H 0.1420 0.7171 0.7111 0.036 Uiso 1 1 calc R . . . .
H59B H 0.2549 0.6964 0.7263 0.036 Uiso 1 1 calc R . . . .
C60 C 0.3496(3) 0.8152(2) 0.7026(2) 0.0310(8) Uani 1 1 d . . . . .
H60A H 0.3556 0.7704 0.6632 0.037 Uiso 1 1 calc R . . . .
H60B H 0.3948 0.8090 0.7452 0.037 Uiso 1 1 calc R . . . .
C61 C 0.3826(3) 0.9003(3) 0.6958(2) 0.0345(9) Uani 1 1 d . . . . .
C62 C 0.4797(3) 0.9457(3) 0.7281(2) 0.0397(9) Uani 1 1 d . . . . .
H62 H 0.5273 0.9272 0.7602 0.048 Uiso 1 1 calc R . . . .
C63 C 0.5074(4) 1.0181(3) 0.7136(3) 0.0501(12) Uani 1 1 d . . . . .
H63 H 0.5743 1.0494 0.7348 0.060 Uiso 1 1 calc R . . . .
C64 C 0.4358(4) 1.0441(3) 0.6677(3) 0.0585(14) Uani 1 1 d . . . . .
H64 H 0.4538 1.0919 0.6549 0.070 Uiso 1 1 calc R . . . .
C65 C 0.3382(4) 0.9999(3) 0.6408(3) 0.0479(11) Uani 1 1 d . . . . .
H65 H 0.2883 1.0202 0.6115 0.057 Uiso 1 1 calc R . . . .
C66 C 0.2379(3) 0.8610(3) 0.76962(19) 0.0343(9) Uani 1 1 d . . . . .
H66A H 0.2911 0.9114 0.7862 0.041 Uiso 1 1 calc R . . . .
H66B H 0.2508 0.8309 0.8044 0.041 Uiso 1 1 calc R . . . .
C67 C 0.1349(3) 0.8873(3) 0.7616(2) 0.0335(8) Uani 1 1 d . . . . .
C68 C 0.0909(3) 0.9003(3) 0.8145(2) 0.0407(10) Uani 1 1 d . . . . .
H68 H 0.1214 0.8868 0.8553 0.049 Uiso 1 1 calc R . . . .
C69 C 0.0018(4) 0.9332(3) 0.8065(3) 0.0486(11) Uani 1 1 d . . . . .
H69 H -0.0292 0.9438 0.8421 0.058 Uiso 1 1 calc R . . . .
C70 C -0.0416(3) 0.9506(3) 0.7462(3) 0.0495(12) Uani 1 1 d . . . . .
H70 H -0.1026 0.9735 0.7398 0.059 Uiso 1 1 calc R . . . .
C71 C 0.0053(3) 0.9342(3) 0.6949(2) 0.0415(10) Uani 1 1 d . . . . .
H71 H -0.0253 0.9453 0.6531 0.050 Uiso 1 1 calc R . . . .
C72 C 0.0408(3) 0.8551(3) 0.4822(2) 0.0388(9) Uani 1 1 d . . . . .
C73 C -0.0186(4) 0.8521(4) 0.4137(2) 0.0569(14) Uani 1 1 d . . . . .
H73A H -0.0158 0.7995 0.3807 0.085 Uiso 1 1 calc GR . . . .
H73B H 0.0094 0.8995 0.4016 0.085 Uiso 1 1 calc GR . . . .
H73C H -0.0894 0.8553 0.4124 0.085 Uiso 1 1 calc GR . . . .
O17 O 0.7885(14) 0.8229(11) 1.1581(9) 0.298(7) Uiso 1 1 d D . . . .
C78 C 0.773(2) 0.8073(17) 1.2457(15) 0.355(15) Uiso 1 1 d D . . . .
H78A H 0.7348 0.7499 1.2269 0.532 Uiso 1 1 calc R . . . .
H78B H 0.7794 0.8285 1.2947 0.532 Uiso 1 1 calc R . . . .
H78C H 0.8405 0.8077 1.2397 0.532 Uiso 1 1 calc R . . . .
C79 C 0.7111(13) 0.8674(11) 1.2048(8) 0.191(6) Uiso 1 1 d D . . . .
H79A H 0.7298 0.9285 1.2280 0.229 Uiso 1 1 calc R . . . .
H79B H 0.6369 0.8484 1.1830 0.229 Uiso 1 1 calc R . . . .
C80 C 0.894(3) 0.804(3) 1.132(2) 0.53(3) Uiso 1 1 d D . . . .
H80A H 0.9560 0.8378 1.1679 0.642 Uiso 1 1 calc R . . . .
H80B H 0.8887 0.8209 1.0897 0.642 Uiso 1 1 calc R . . . .
C81 C 0.901(3) 0.697(2) 1.1145(17) 0.412(19) Uiso 1 1 d D . . . .
H81A H 0.9055 0.6741 1.0678 0.618 Uiso 1 1 calc R . . . .
H81B H 0.8405 0.6666 1.1186 0.618 Uiso 1 1 calc R . . . .
H81C H 0.9619 0.6892 1.1476 0.618 Uiso 1 1 calc R . . . .
S2 S 0.85246(14) 0.33590(14) 0.72136(9) 0.0797(5) Uani 1 1 d . . . . .
F4 F 0.8873(5) 0.1974(4) 0.7484(3) 0.138(2) Uani 1 1 d . . . . .
F5 F 0.7317(4) 0.2038(3) 0.7098(3) 0.1179(16) Uani 1 1 d . . . . .
F6 F 0.8223(5) 0.1826(5) 0.6421(3) 0.157(3) Uani 1 1 d . . . . .
O8 O 0.9498(4) 0.3450(5) 0.7131(3) 0.117(2) Uani 1 1 d . . . . .
O9 O 0.7717(4) 0.3517(4) 0.6702(3) 0.0991(17) Uani 1 1 d . . . . .
O10 O 0.8472(4) 0.3697(3) 0.7900(3) 0.0905(14) Uani 1 1 d . . . . .
C75 C 0.8206(7) 0.2244(5) 0.7040(4) 0.089(2) Uani 1 1 d . . . . .
S3 S 0.7619(15) 0.9226(13) 0.5303(11) 0.060(5) Uani 0.203(7) 1 d . . . A 2
F7 F 0.702(5) 0.9938(18) 0.615(3) 0.091(17) Uani 0.203(7) 1 d . . . A 2
F8 F 0.8272(17) 1.0438(11) 0.6363(9) 0.083(7) Uani 0.203(7) 1 d . . . A 2
F9 F 0.711(2) 1.0660(12) 0.5549(15) 0.075(7) Uani 0.203(7) 1 d . . . A 2
O11 O 0.6611(18) 0.8868(12) 0.4758(12) 0.080(9) Uani 0.203(7) 1 d . . . A 2
O13 O 0.800(7) 0.857(4) 0.560(4) 0.058(18) Uani 0.203(7) 1 d . . . A 2
O15 O 0.8287(19) 0.9467(17) 0.4956(15) 0.079(9) Uani 0.203(7) 1 d . . . A 2
C76 C 0.744(4) 1.013(3) 0.588(2) 0.073(10) Uani 0.203(7) 1 d . . . A 2
S4 S 0.7888(3) 0.9180(2) 0.52320(19) 0.0340(7) Uani 0.797(7) 1 d . . . A 1
F10 F 0.6843(13) 0.9956(7) 0.6023(8) 0.110(5) Uani 0.797(7) 1 d . . . A 1
F11 F 0.5953(3) 0.9198(3) 0.5039(3) 0.0849(18) Uani 0.797(7) 1 d . . . A 1
F12 F 0.6812(5) 1.0384(3) 0.5160(3) 0.0610(13) Uani 0.797(7) 1 d . . . A 1
O12 O 0.8773(3) 0.9818(3) 0.5573(3) 0.0641(16) Uani 0.797(7) 1 d . . . A 1
O14 O 0.7808(16) 0.8528(8) 0.5550(8) 0.038(2) Uani 0.797(7) 1 d . . . A 1
O16 O 0.7641(4) 0.8904(3) 0.4500(2) 0.0536(13) Uani 0.797(7) 1 d . . . A 1
C77 C 0.6843(6) 0.9713(4) 0.5383(4) 0.0540(18) Uani 0.797(7) 1 d . . . A 1
S1 S 0.73938(8) 1.01555(7) 0.86335(5) 0.0385(2) Uani 1 1 d . . . . .
F1 F 0.8805(3) 0.9877(3) 0.9608(2) 0.0953(13) Uani 1 1 d . . . . .
F2 F 0.8089(3) 1.0927(2) 0.99544(17) 0.0917(13) Uani 1 1 d . . . . .
F3 F 0.9174(3) 1.1021(3) 0.9396(2) 0.0998(14) Uani 1 1 d . . . . .
O5 O 0.7874(3) 0.9752(2) 0.81466(18) 0.0532(9) Uani 1 1 d . . . . .
O6 O 0.7060(3) 1.0915(2) 0.85468(18) 0.0514(8) Uani 1 1 d . . . . .
O7 O 0.6677(2) 0.95887(19) 0.87630(15) 0.0413(7) Uani 1 1 d . . . . .
C74 C 0.8410(5) 1.0514(4) 0.9436(3) 0.0649(15) Uani 1 1 d . . . . .
C82 C 1.0000 0.5000 1.0000 0.282(16) Uiso 1 2 d S T P . .
N16 N 0.938(2) 0.5337(17) 1.0365(13) 0.335(12) Uiso 0.5 1 d . . . B 1
C83 C 0.938(2) 0.5337(17) 1.0365(13) 0.335(12) Uiso 0.5 1 d . . . B 2
H83A H 0.9126 0.4927 1.0560 0.502 Uiso 0.5 1 calc R . . B 2
H83B H 0.8803 0.5485 1.0059 0.502 Uiso 0.5 1 calc R . . B 2
H83C H 0.9762 0.5841 1.0736 0.502 Uiso 0.5 1 calc R . . B 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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 Y1 O4 64.90(8) . .
O1 Y1 N1 129.23(9) . .
O1 Y1 N2 71.85(10) . .
O1 Y1 N3 150.17(9) . .
O1 Y1 N4 132.64(9) . .
O2 Y1 O1 79.14(9) . .
O2 Y1 O4 143.82(9) . .
O2 Y1 N1 118.45(9) . .
O2 Y1 N2 77.61(9) . .
O2 Y1 N3 71.03(9) . .
O2 Y1 N4 138.20(9) . .
O3 Y1 O1 90.91(9) . .
O3 Y1 O2 81.65(8) . .
O3 Y1 O4 94.52(9) . .
O3 Y1 N1 136.12(9) . .
O3 Y1 N2 155.10(9) . .
O3 Y1 N3 85.46(10) . .
O3 Y1 N4 72.98(9) . .
O4 Y1 N1 89.09(9) . .
O4 Y1 N2 94.13(9) . .
O4 Y1 N4 72.20(9) . .
N2 Y1 N1 67.29(10) . .
N3 Y1 O4 144.88(9) . .
N3 Y1 N1 68.01(10) . .
N3 Y1 N2 100.49(10) . .
N3 Y1 N4 74.28(10) . .
N4 Y1 N1 66.64(9) . .
N4 Y1 N2 131.92(9) . .
O4 Cu1 O1 76.61(9) . .
O4 Cu1 N5 171.46(11) . .
O4 Cu1 N6 99.28(12) . .
O4 Cu1 N7 98.19(11) . .
N5 Cu1 O1 95.13(11) . .
N6 Cu1 O1 91.29(11) . .
N6 Cu1 N5 82.89(13) . .
N7 Cu1 O1 111.91(10) . .
N7 Cu1 N5 82.76(12) . .
N7 Cu1 N6 153.66(13) . .
N9 Cu2 N8 79.17(12) . .
N10 Cu2 N8 80.70(12) . .
N10 Cu2 N9 118.73(14) . .
N11 Cu2 N8 142.89(14) . .
N11 Cu2 N9 113.09(15) . .
N11 Cu2 N10 117.54(14) . .
N13 Cu3 N12 79.12(12) . .
N14 Cu3 N12 79.09(13) . .
N14 Cu3 N13 117.06(14) . .
N15 Cu3 N12 143.45(13) . .
N15 Cu3 N13 118.06(14) . .
N15 Cu3 N14 114.33(15) . .
Cu1 O1 Y1 106.84(9) . .
C13 O1 Y1 137.2(2) . .
C13 O1 Cu1 111.7(2) . .
C34 O2 Y1 129.8(2) . .
C57 O3 Y1 144.2(2) . .
Cu1 O4 Y1 105.80(10) . .
N17 O4 Y1 130.6(2) . .
N17 O4 Cu1 118.2(2) . .
C1 N1 Y1 111.2(2) . .
C3 N1 Y1 112.1(2) . .
C3 N1 C1 108.4(3) . .
C5 N1 Y1 105.8(2) . .
C5 N1 C1 107.4(3) . .
C5 N1 C3 111.9(3) . .
C2 N2 Y1 115.0(2) . .
C7 N2 Y1 129.2(3) . .
C7 N2 C2 115.6(3) . .
C4 N3 Y1 116.5(2) . .
C28 N3 Y1 125.5(3) . .
C28 N3 C4 117.1(3) . .
C6 N4 Y1 118.1(2) . .
C51 N4 Y1 128.3(2) . .
C51 N4 C6 113.7(3) . .
C15 N5 Cu1 105.7(2) . .
C16 N5 Cu1 110.4(2) . .
C16 N5 C15 110.8(3) . .
C22 N5 Cu1 109.2(2) . .
C22 N5 C15 109.6(3) . .
C22 N5 C16 110.9(3) . .
C17 N6 Cu1 114.1(3) . .
C21 N6 Cu1 126.0(3) . .
C21 N6 C17 119.4(3) . .
C23 N7 Cu1 114.9(2) . .
C27 N7 Cu1 126.5(2) . .
C27 N7 C23 118.6(3) . .
C36 N8 Cu2 115.9(2) . .
C37 N8 Cu2 101.3(2) . .
C37 N8 C36 110.7(3) . .
C43 N8 Cu2 106.9(2) . .
C43 N8 C36 111.6(3) . .
C43 N8 C37 109.9(3) . .
C44 N9 Cu2 116.8(2) . .
C44 N9 C48 118.2(3) . .
C48 N9 Cu2 124.5(3) . .
C38 N10 Cu2 114.7(2) . .
C38 N10 C42 118.3(4) . .
C42 N10 Cu2 126.9(3) . .
C49 N11 Cu2 168.5(4) . .
C59 N12 Cu3 120.3(2) . .
C60 N12 Cu3 104.4(2) . .
C60 N12 C59 111.0(3) . .
C60 N12 C66 110.2(3) . .
C66 N12 Cu3 101.0(2) . .
C66 N12 C59 109.3(3) . .
C67 N13 Cu3 116.1(3) . .
C67 N13 C71 118.9(4) . .
C71 N13 Cu3 125.0(3) . .
C61 N14 Cu3 117.3(3) . .
C65 N14 Cu3 123.6(3) . .
C65 N14 C61 118.3(4) . .
C72 N15 Cu3 171.7(4) . .
N17 N17 O4 110.2(4) 2_666 .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
N1 C1 C2 110.7(3) . .
H1A C1 H1B 108.1 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
N2 C2 C1 108.7(3) . .
N2 C2 H2A 110.0 . .
N2 C2 H2B 110.0 . .
C1 C2 H2A 110.0 . .
C1 C2 H2B 110.0 . .
H2A C2 H2B 108.3 . .
N1 C3 H3A 108.7 . .
N1 C3 H3B 108.7 . .
N1 C3 C4 114.2(3) . .
H3A C3 H3B 107.6 . .
C4 C3 H3A 108.7 . .
C4 C3 H3B 108.7 . .
N3 C4 C3 109.3(3) . .
N3 C4 H4A 109.8 . .
N3 C4 H4B 109.8 . .
C3 C4 H4A 109.8 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 108.3 . .
N1 C5 H5A 108.8 . .
N1 C5 H5B 108.8 . .
N1 C5 C6 113.8(3) . .
H5A C5 H5B 107.7 . .
C6 C5 H5A 108.8 . .
C6 C5 H5B 108.8 . .
N4 C6 C5 111.4(3) . .
N4 C6 H6A 109.3 . .
N4 C6 H6B 109.3 . .
C5 C6 H6A 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
N2 C7 H7 116.5 . .
N2 C7 C8 127.1(3) . .
C8 C7 H7 116.5 . .
C9 C8 C7 117.2(3) . .
C9 C8 C13 119.2(4) . .
C13 C8 C7 123.5(3) . .
C8 C9 H9 118.6 . .
C10 C9 C8 122.8(4) . .
C10 C9 H9 118.6 . .
C9 C10 C11 117.4(4) . .
C9 C10 C14 122.5(4) . .
C11 C10 C14 120.1(4) . .
C10 C11 H11 119.1 . .
C12 C11 C10 121.9(4) . .
C12 C11 H11 119.1 . .
C11 C12 C13 121.0(4) . .
C11 C12 C15 120.7(4) . .
C13 C12 C15 118.2(3) . .
O1 C13 C8 123.1(3) . .
O1 C13 C12 119.2(3) . .
C12 C13 C8 117.5(3) . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N5 C15 H15A 109.0 . .
N5 C15 H15B 109.0 . .
C12 C15 N5 112.8(3) . .
C12 C15 H15A 109.0 . .
C12 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
N5 C16 H16A 109.5 . .
N5 C16 H16B 109.5 . .
N5 C16 C17 110.7(3) . .
H16A C16 H16B 108.1 . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
N6 C17 C16 117.4(3) . .
N6 C17 C18 121.6(4) . .
C18 C17 C16 120.9(4) . .
C17 C18 H18 121.0 . .
C19 C18 C17 118.1(5) . .
C19 C18 H18 121.0 . .
C18 C19 H19 119.8 . .
C20 C19 C18 120.4(4) . .
C20 C19 H19 119.8 . .
C19 C20 H20 120.5 . .
C19 C20 C21 118.9(4) . .
C21 C20 H20 120.5 . .
N6 C21 C20 121.6(4) . .
N6 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
N5 C22 H22A 109.5 . .
N5 C22 H22B 109.5 . .
N5 C22 C23 110.7(3) . .
H22A C22 H22B 108.1 . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
N7 C23 C22 115.9(3) . .
N7 C23 C24 121.6(3) . .
C24 C23 C22 122.3(3) . .
C23 C24 H24 120.3 . .
C25 C24 C23 119.4(3) . .
C25 C24 H24 120.3 . .
C24 C25 H25 120.6 . .
C24 C25 C26 118.8(3) . .
C26 C25 H25 120.6 . .
C25 C26 H26 120.3 . .
C27 C26 C25 119.3(3) . .
C27 C26 H26 120.3 . .
N7 C27 C26 122.3(3) . .
N7 C27 H27 118.8 . .
C26 C27 H27 118.8 . .
N3 C28 H28 117.2 . .
N3 C28 C29 125.5(4) . .
C29 C28 H28 117.2 . .
C30 C29 C28 117.9(4) . .
C30 C29 C34 119.9(4) . .
C34 C29 C28 121.9(3) . .
C29 C30 H30 118.9 . .
C31 C30 C29 122.1(4) . .
C31 C30 H30 118.9 . .
C30 C31 C32 117.2(4) . .
C30 C31 C35 121.5(4) . .
C32 C31 C35 121.3(4) . .
C31 C32 H32 118.5 . .
C33 C32 C31 123.1(4) . .
C33 C32 H32 118.5 . .
C32 C33 C34 120.2(4) . .
C32 C33 C36 120.2(3) . .
C34 C33 C36 119.7(3) . .
O2 C34 C29 122.2(3) . .
O2 C34 C33 120.3(3) . .
C33 C34 C29 117.4(3) . .
C31 C35 H35A 109.5 . .
C31 C35 H35B 109.5 . .
C31 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N8 C36 C33 112.3(3) . .
N8 C36 H36A 109.1 . .
N8 C36 H36B 109.1 . .
C33 C36 H36A 109.1 . .
C33 C36 H36B 109.1 . .
H36A C36 H36B 107.9 . .
N8 C37 H37A 109.4 . .
N8 C37 H37B 109.4 . .
N8 C37 C38 111.2(3) . .
H37A C37 H37B 108.0 . .
C38 C37 H37A 109.4 . .
C38 C37 H37B 109.4 . .
N10 C38 C37 115.7(3) . .
N10 C38 C39 122.6(4) . .
C39 C38 C37 121.7(4) . .
C38 C39 H39 120.7 . .
C38 C39 C40 118.7(4) . .
C40 C39 H39 120.7 . .
C39 C40 H40 120.7 . .
C41 C40 C39 118.7(4) . .
C41 C40 H40 120.7 . .
C40 C41 H41 120.4 . .
C42 C41 C40 119.2(4) . .
C42 C41 H41 120.4 . .
N10 C42 C41 122.6(4) . .
N10 C42 H42 118.7 . .
C41 C42 H42 118.7 . .
N8 C43 H43A 109.2 . .
N8 C43 H43B 109.2 . .
N8 C43 C44 112.1(3) . .
H43A C43 H43B 107.9 . .
C44 C43 H43A 109.2 . .
C44 C43 H43B 109.2 . .
N9 C44 C43 117.2(3) . .
N9 C44 C45 121.6(4) . .
C45 C44 C43 121.1(3) . .
C44 C45 H45 120.2 . .
C46 C45 C44 119.6(4) . .
C46 C45 H45 120.2 . .
C45 C46 H46 120.8 . .
C45 C46 C47 118.4(4) . .
C47 C46 H46 120.8 . .
C46 C47 H47 120.6 . .
C48 C47 C46 118.8(4) . .
C48 C47 H47 120.6 . .
N9 C48 C47 123.5(4) . .
N9 C48 H48 118.3 . .
C47 C48 H48 118.3 . .
N11 C49 C50 179.7(6) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N4 C51 H51 115.8 . .
N4 C51 C52 128.4(3) . .
C52 C51 H51 115.8 . .
C53 C52 C51 117.0(3) . .
C53 C52 C57 120.2(3) . .
C57 C52 C51 122.8(3) . .
C52 C53 H53 118.7 . .
C54 C53 C52 122.5(3) . .
C54 C53 H53 118.7 . .
C53 C54 C55 116.7(3) . .
C53 C54 C58 121.3(3) . .
C55 C54 C58 122.0(3) . .
C54 C55 H55 118.3 . .
C56 C55 C54 123.3(3) . .
C56 C55 H55 118.3 . .
C55 C56 C57 119.9(3) . .
C55 C56 C59 119.6(3) . .
C57 C56 C59 120.4(3) . .
O3 C57 C52 122.3(3) . .
O3 C57 C56 121.4(3) . .
C52 C57 C56 116.3(3) . .
C54 C58 H58A 109.5 . .
C54 C58 H58B 109.5 . .
C54 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N12 C59 C56 113.8(3) . .
N12 C59 H59A 108.8 . .
N12 C59 H59B 108.8 . .
C56 C59 H59A 108.8 . .
C56 C59 H59B 108.8 . .
H59A C59 H59B 107.7 . .
N12 C60 H60A 109.6 . .
N12 C60 H60B 109.6 . .
N12 C60 C61 110.4(3) . .
H60A C60 H60B 108.1 . .
C61 C60 H60A 109.6 . .
C61 C60 H60B 109.6 . .
N14 C61 C60 115.6(4) . .
N14 C61 C62 121.2(4) . .
C62 C61 C60 123.1(4) . .
C61 C62 H62 120.1 . .
C63 C62 C61 119.8(4) . .
C63 C62 H62 120.1 . .
C62 C63 H63 120.7 . .
C64 C63 C62 118.6(5) . .
C64 C63 H63 120.7 . .
C63 C64 H64 120.4 . .
C65 C64 C63 119.2(5) . .
C65 C64 H64 120.4 . .
N14 C65 C64 122.6(4) . .
N14 C65 H65 118.7 . .
C64 C65 H65 118.7 . .
N12 C66 H66A 109.3 . .
N12 C66 H66B 109.3 . .
N12 C66 C67 111.4(3) . .
H66A C66 H66B 108.0 . .
C67 C66 H66A 109.3 . .
C67 C66 H66B 109.3 . .
N13 C67 C66 116.0(3) . .
N13 C67 C68 122.2(4) . .
C68 C67 C66 121.6(4) . .
C67 C68 H68 120.7 . .
C69 C68 C67 118.5(4) . .
C69 C68 H68 120.7 . .
C68 C69 H69 120.3 . .
C70 C69 C68 119.3(4) . .
C70 C69 H69 120.3 . .
C69 C70 H70 120.5 . .
C69 C70 C71 119.0(4) . .
C71 C70 H70 120.5 . .
N13 C71 C70 122.1(4) . .
N13 C71 H71 118.9 . .
C70 C71 H71 118.9 . .
N15 C72 C73 178.2(5) . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73B 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C80 O17 C79 162(2) . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C79 C78 H78A 109.5 . .
C79 C78 H78B 109.5 . .
C79 C78 H78C 109.5 . .
O17 C79 H79A 116.3 . .
O17 C79 H79B 116.3 . .
C78 C79 O17 72.8(13) . .
C78 C79 H79A 116.3 . .
C78 C79 H79B 116.3 . .
H79A C79 H79B 113.3 . .
O17 C80 H80A 109.8 . .
O17 C80 H80B 109.8 . .
O17 C80 C81 109(3) . .
H80A C80 H80B 108.3 . .
C81 C80 H80A 109.8 . .
C81 C80 H80B 109.8 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
O8 S2 O9 116.4(3) . .
O8 S2 O10 116.3(4) . .
O8 S2 C75 102.6(4) . .
O9 S2 O10 113.2(4) . .
O9 S2 C75 101.9(4) . .
O10 S2 C75 103.5(3) . .
F4 C75 S2 110.9(6) . .
F5 C75 S2 111.5(5) . .
F5 C75 F4 106.9(7) . .
F5 C75 F6 108.9(8) . .
F6 C75 S2 111.9(7) . .
F6 C75 F4 106.5(6) . .
O11 S3 C76 107(2) . .
O13 S3 O11 109(4) . .
O13 S3 C76 117(4) . .
O15 S3 O11 105(2) . .
O15 S3 O13 109(4) . .
O15 S3 C76 109(2) . .
C76 F7 F8 47(4) . .
C76 F8 F7 35(2) . .
F7 C76 S3 108(4) . .
F7 C76 F8 98(5) . .
F7 C76 F9 118(6) . .
F8 C76 S3 109(3) . .
F8 C76 F9 113(4) . .
F9 C76 S3 110(3) . .
O12 S4 O14 115.2(8) . .
O12 S4 C77 104.0(4) . .
O14 S4 C77 101.6(8) . .
O16 S4 O12 114.3(4) . .
O16 S4 O14 115.7(7) . .
O16 S4 C77 103.5(4) . .
F10 C77 S4 115.3(9) . .
F10 C77 F11 105.0(9) . .
F10 C77 F12 107.3(8) . .
F11 C77 S4 110.0(5) . .
F12 C77 S4 111.8(5) . .
F12 C77 F11 106.8(6) . .
O5 S1 O6 114.8(2) . .
O5 S1 O7 113.95(19) . .
O5 S1 C74 103.9(3) . .
O6 S1 O7 115.5(2) . .
O6 S1 C74 103.3(3) . .
O7 S1 C74 103.2(3) . .
F1 C74 S1 111.6(4) . .
F1 C74 F2 107.2(5) . .
F1 C74 F3 106.5(5) . .
F2 C74 S1 111.8(4) . .
F3 C74 S1 111.3(4) . .
F3 C74 F2 108.3(5) . .
N16 C82 N16 179.998(16) . 2_767
C83 C82 C83 179.998(16) . 2_767
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83B 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.286(2) .
Y1 O2 2.230(2) .
Y1 O3 2.207(2) .
Y1 O4 2.499(2) .
Y1 N1 2.623(3) .
Y1 N2 2.550(3) .
Y1 N3 2.496(3) .
Y1 N4 2.546(3) .
Cu1 O1 2.172(2) .
Cu1 O4 1.973(2) .
Cu1 N5 2.039(3) .
Cu1 N6 2.016(3) .
Cu1 N7 1.997(3) .
Cu2 N8 2.215(3) .
Cu2 N9 2.036(3) .
Cu2 N10 2.031(3) .
Cu2 N11 1.909(4) .
Cu3 N12 2.289(3) .
Cu3 N13 2.046(3) .
Cu3 N14 2.030(4) .
Cu3 N15 1.915(3) .
O1 C13 1.319(4) .
O2 C34 1.304(4) .
O3 C57 1.299(4) .
O4 N17 1.379(4) .
N1 C1 1.488(5) .
N1 C3 1.486(5) .
N1 C5 1.483(4) .
N2 C2 1.463(5) .
N2 C7 1.278(5) .
N3 C4 1.464(5) .
N3 C28 1.289(5) .
N4 C6 1.481(4) .
N4 C51 1.285(5) .
N5 C15 1.515(5) .
N5 C16 1.488(5) .
N5 C22 1.483(5) .
N6 C17 1.349(5) .
N6 C21 1.338(5) .
N7 C23 1.352(4) .
N7 C27 1.348(5) .
N8 C36 1.491(4) .
N8 C37 1.477(5) .
N8 C43 1.469(5) .
N9 C44 1.342(5) .
N9 C48 1.350(5) .
N10 C38 1.342(5) .
N10 C42 1.346(5) .
N11 C49 1.153(6) .
N12 C59 1.488(5) .
N12 C60 1.468(5) .
N12 C66 1.473(5) .
N13 C67 1.339(5) .
N13 C71 1.340(5) .
N14 C61 1.357(5) .
N14 C65 1.346(6) .
N15 C72 1.136(5) .
N17 N17 1.250(6) 2_666
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.519(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.527(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.509(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7 0.9500 .
C7 C8 1.447(6) .
C8 C9 1.414(5) .
C8 C13 1.419(5) .
C9 H9 0.9500 .
C9 C10 1.369(6) .
C10 C11 1.400(6) .
C10 C14 1.512(5) .
C11 H11 0.9500 .
C11 C12 1.382(5) .
C12 C13 1.412(5) .
C12 C15 1.500(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.490(6) .
C17 C18 1.395(6) .
C18 H18 0.9500 .
C18 C19 1.378(7) .
C19 H19 0.9500 .
C19 C20 1.369(8) .
C20 H20 0.9500 .
C20 C21 1.386(6) .
C21 H21 0.9500 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.503(5) .
C23 C24 1.388(5) .
C24 H24 0.9500 .
C24 C25 1.381(5) .
C25 H25 0.9500 .
C25 C26 1.387(5) .
C26 H26 0.9500 .
C26 C27 1.373(5) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C28 C29 1.443(5) .
C29 C30 1.407(5) .
C29 C34 1.426(5) .
C30 H30 0.9500 .
C30 C31 1.390(6) .
C31 C32 1.393(7) .
C31 C35 1.514(6) .
C32 H32 0.9500 .
C32 C33 1.383(5) .
C33 C34 1.423(5) .
C33 C36 1.504(6) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.513(5) .
C38 C39 1.388(6) .
C39 H39 0.9500 .
C39 C40 1.395(6) .
C40 H40 0.9500 .
C40 C41 1.383(6) .
C41 H41 0.9500 .
C41 C42 1.381(6) .
C42 H42 0.9500 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.509(5) .
C44 C45 1.391(5) .
C45 H45 0.9500 .
C45 C46 1.382(6) .
C46 H46 0.9500 .
C46 C47 1.395(7) .
C47 H47 0.9500 .
C47 C48 1.360(6) .
C48 H48 0.9500 .
C49 C50 1.447(7) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51 0.9500 .
C51 C52 1.447(5) .
C52 C53 1.400(5) .
C52 C57 1.428(5) .
C53 H53 0.9500 .
C53 C54 1.380(5) .
C54 C55 1.388(5) .
C54 C58 1.509(5) .
C55 H55 0.9500 .
C55 C56 1.385(5) .
C56 C57 1.429(5) .
C56 C59 1.506(5) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C60 C61 1.521(6) .
C61 C62 1.382(6) .
C62 H62 0.9500 .
C62 C63 1.382(7) .
C63 H63 0.9500 .
C63 C64 1.380(7) .
C64 H64 0.9500 .
C64 C65 1.375(7) .
C65 H65 0.9500 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C66 C67 1.509(5) .
C67 C68 1.393(6) .
C68 H68 0.9500 .
C68 C69 1.385(6) .
C69 H69 0.9500 .
C69 C70 1.378(7) .
C70 H70 0.9500 .
C70 C71 1.389(7) .
C71 H71 0.9500 .
C72 C73 1.449(6) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
O17 C79 1.73(2) .
O17 C80 1.72(2) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C78 C79 1.65(2) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C80 C81 1.77(3) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
S2 O8 1.406(5) .
S2 O9 1.432(5) .
S2 O10 1.439(5) .
S2 C75 1.802(9) .
F4 C75 1.335(9) .
F5 C75 1.298(10) .
F6 C75 1.321(8) .
S3 O11 1.50(3) .
S3 O13 1.48(8) .
S3 O15 1.42(2) .
S3 C76 1.76(4) .
F7 F8 1.74(7) .
F7 C76 1.01(7) .
F8 C76 1.28(5) .
F9 C76 1.31(5) .
S4 O12 1.434(5) .
S4 O14 1.444(14) .
S4 O16 1.429(6) .
S4 C77 1.821(8) .
F10 C77 1.311(16) .
F11 C77 1.340(9) .
F12 C77 1.335(7) .
S1 O5 1.429(3) .
S1 O6 1.436(4) .
S1 O7 1.448(3) .
S1 C74 1.805(5) .
F1 C74 1.335(7) .
F2 C74 1.340(7) .
F3 C74 1.336(7) .
C82 N16 1.37(3) .
C82 N16 1.37(3) 2_767
C82 C83 1.37(3) 2_767
C82 C83 1.37(3) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
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_4
Y1 O1 C13 C8 30.1(5) .
Y1 O1 C13 C12 -154.4(3) .
Y1 O2 C34 C29 46.1(4) .
Y1 O2 C34 C33 -136.8(3) .
Y1 O3 C57 C52 -14.0(6) .
Y1 O3 C57 C56 165.8(3) .
Y1 O4 N17 N17 160.3(3) 2_666
Y1 N1 C1 C2 43.6(4) .
Y1 N1 C3 C4 30.9(4) .
Y1 N1 C5 C6 -55.7(3) .
Y1 N2 C2 C1 45.4(4) .
Y1 N2 C7 C8 -6.9(6) .
Y1 N3 C4 C3 45.0(3) .
Y1 N3 C28 C29 -15.3(5) .
Y1 N4 C6 C5 -7.4(4) .
Y1 N4 C51 C52 -6.3(5) .
Cu1 O1 C13 C8 -122.6(3) .
Cu1 O1 C13 C12 53.0(4) .
Cu1 O4 N17 N17 10.1(5) 2_666
Cu1 N5 C15 C12 65.1(3) .
Cu1 N5 C16 C17 -22.5(4) .
Cu1 N5 C22 C23 27.4(3) .
Cu1 N6 C17 C16 -8.0(4) .
Cu1 N6 C17 C18 175.2(3) .
Cu1 N6 C21 C20 -174.2(3) .
Cu1 N7 C23 C22 3.8(4) .
Cu1 N7 C23 C24 178.7(3) .
Cu1 N7 C27 C26 -177.9(3) .
Cu2 N8 C36 C33 -54.6(3) .
Cu2 N8 C37 C38 -42.2(3) .
Cu2 N8 C43 C44 -28.4(4) .
Cu2 N9 C44 C43 4.0(5) .
Cu2 N9 C44 C45 -172.5(3) .
Cu2 N9 C48 C47 170.5(4) .
Cu2 N10 C38 C37 -6.4(4) .
Cu2 N10 C38 C39 176.4(3) .
Cu2 N10 C42 C41 -176.4(3) .
Cu3 N12 C59 C56 46.7(4) .
Cu3 N12 C60 C61 37.0(3) .
Cu3 N12 C66 C67 42.0(4) .
Cu3 N13 C67 C66 8.6(5) .
Cu3 N13 C67 C68 -176.2(3) .
Cu3 N13 C71 C70 177.5(4) .
Cu3 N14 C61 C60 16.3(4) .
Cu3 N14 C61 C62 -165.2(3) .
Cu3 N14 C65 C64 169.3(4) .
N1 C1 C2 N2 -59.5(4) .
N1 C3 C4 N3 -50.0(4) .
N1 C5 C6 N4 43.9(4) .
N2 C7 C8 C9 173.2(4) .
N2 C7 C8 C13 -10.2(6) .
N3 C28 C29 C30 170.6(3) .
N3 C28 C29 C34 -15.3(6) .
N4 C51 C52 C53 -179.2(4) .
N4 C51 C52 C57 -1.1(6) .
N5 C16 C17 N6 20.6(5) .
N5 C16 C17 C18 -162.7(4) .
N5 C22 C23 N7 -21.2(4) .
N5 C22 C23 C24 164.0(3) .
N6 C17 C18 C19 -0.7(6) .
N7 C23 C24 C25 -0.5(6) .
N8 C37 C38 N10 35.9(5) .
N8 C37 C38 C39 -146.9(4) .
N8 C43 C44 N9 18.2(5) .
N8 C43 C44 C45 -165.3(4) .
N9 C44 C45 C46 1.6(6) .
N10 C38 C39 C40 0.4(6) .
N12 C60 C61 N14 -38.0(5) .
N12 C60 C61 C62 143.5(4) .
N12 C66 C67 N13 -37.8(5) .
N12 C66 C67 C68 146.9(4) .
N13 C67 C68 C69 -2.1(7) .
N14 C61 C62 C63 -5.6(7) .
C1 N1 C3 C4 153.9(3) .
C1 N1 C5 C6 -174.5(3) .
C2 N2 C7 C8 178.8(3) .
C3 N1 C1 C2 -80.0(4) .
C3 N1 C5 C6 66.7(4) .
C4 N3 C28 C29 175.7(3) .
C5 N1 C1 C2 158.9(3) .
C5 N1 C3 C4 -87.8(4) .
C6 N4 C51 C52 175.5(3) .
C7 N2 C2 C1 -139.4(3) .
C7 C8 C9 C10 178.4(4) .
C7 C8 C13 O1 1.3(5) .
C7 C8 C13 C12 -174.3(3) .
C8 C9 C10 C11 -3.7(6) .
C8 C9 C10 C14 177.4(4) .
C9 C8 C13 O1 177.8(3) .
C9 C8 C13 C12 2.2(5) .
C9 C10 C11 C12 1.8(6) .
C10 C11 C12 C13 2.1(6) .
C10 C11 C12 C15 -176.0(3) .
C11 C12 C13 O1 -179.8(3) .
C11 C12 C13 C8 -4.0(5) .
C11 C12 C15 N5 106.8(4) .
C13 C8 C9 C10 1.6(6) .
C13 C12 C15 N5 -71.3(4) .
C14 C10 C11 C12 -179.2(4) .
C15 N5 C16 C17 94.3(3) .
C15 N5 C22 C23 -88.0(3) .
C15 C12 C13 O1 -1.7(5) .
C15 C12 C13 C8 174.1(3) .
C16 N5 C15 C12 -54.6(4) .
C16 N5 C22 C23 149.4(3) .
C16 C17 C18 C19 -177.3(4) .
C17 N6 C21 C20 -2.5(6) .
C17 C18 C19 C20 -1.4(7) .
C18 C19 C20 C21 1.5(7) .
C19 C20 C21 N6 0.5(6) .
C21 N6 C17 C16 179.4(3) .
C21 N6 C17 C18 2.6(6) .
C22 N5 C15 C12 -177.3(3) .
C22 N5 C16 C17 -143.7(3) .
C22 C23 C24 C25 174.1(4) .
C23 N7 C27 C26 1.2(5) .
C23 C24 C25 C26 0.7(6) .
C24 C25 C26 C27 -0.1(6) .
C25 C26 C27 N7 -0.9(6) .
C27 N7 C23 C22 -175.3(3) .
C27 N7 C23 C24 -0.5(5) .
C28 N3 C4 C3 -145.0(3) .
C28 C29 C30 C31 176.8(4) .
C28 C29 C34 O2 3.4(5) .
C28 C29 C34 C33 -173.8(3) .
C29 C30 C31 C32 -3.0(6) .
C29 C30 C31 C35 177.4(4) .
C30 C29 C34 O2 177.3(3) .
C30 C29 C34 C33 0.2(5) .
C30 C31 C32 C33 0.8(6) .
C31 C32 C33 C34 1.8(6) .
C31 C32 C33 C36 -178.9(3) .
C32 C33 C34 O2 -179.5(3) .
C32 C33 C34 C29 -2.3(5) .
C32 C33 C36 N8 83.5(4) .
C34 C29 C30 C31 2.6(6) .
C34 C33 C36 N8 -97.2(4) .
C35 C31 C32 C33 -179.6(4) .
C36 N8 C37 C38 81.4(4) .
C36 N8 C43 C44 -156.1(3) .
C36 C33 C34 O2 1.2(5) .
C36 C33 C34 C29 178.5(3) .
C37 N8 C36 C33 -169.2(3) .
C37 N8 C43 C44 80.7(4) .
C37 C38 C39 C40 -176.7(4) .
C38 N10 C42 C41 -0.7(6) .
C38 C39 C40 C41 -0.5(6) .
C39 C40 C41 C42 0.1(6) .
C40 C41 C42 N10 0.5(6) .
C42 N10 C38 C37 177.4(3) .
C42 N10 C38 C39 0.2(6) .
C43 N8 C36 C33 68.1(4) .
C43 N8 C37 C38 -154.9(3) .
C43 C44 C45 C46 -174.8(4) .
C44 N9 C48 C47 -1.1(7) .
C44 C45 C46 C47 -1.7(7) .
C45 C46 C47 C48 0.4(7) .
C46 C47 C48 N9 1.0(7) .
C48 N9 C44 C43 176.3(4) .
C48 N9 C44 C45 -0.2(6) .
C51 N4 C6 C5 171.0(3) .
C51 C52 C53 C54 177.3(3) .
C51 C52 C57 O3 10.4(5) .
C51 C52 C57 C56 -169.4(3) .
C52 C53 C54 C55 -7.0(5) .
C52 C53 C54 C58 174.0(3) .
C53 C52 C57 O3 -171.5(3) .
C53 C52 C57 C56 8.7(5) .
C53 C54 C55 C56 7.1(6) .
C54 C55 C56 C57 0.9(6) .
C54 C55 C56 C59 -175.7(4) .
C55 C56 C57 O3 171.6(3) .
C55 C56 C57 C52 -8.7(5) .
C55 C56 C59 N12 -68.9(5) .
C57 C52 C53 C54 -0.9(5) .
C57 C56 C59 N12 114.5(4) .
C58 C54 C55 C56 -173.9(4) .
C59 N12 C60 C61 168.1(3) .
C59 N12 C66 C67 -85.8(4) .
C59 C56 C57 O3 -11.9(5) .
C59 C56 C57 C52 167.9(3) .
C60 N12 C59 C56 -75.5(4) .
C60 N12 C66 C67 152.0(3) .
C60 C61 C62 C63 172.9(4) .
C61 N14 C65 C64 -0.3(7) .
C61 C62 C63 C64 1.1(7) .
C62 C63 C64 C65 3.5(8) .
C63 C64 C65 N14 -4.0(8) .
C65 N14 C61 C60 -173.4(4) .
C65 N14 C61 C62 5.1(6) .
C66 N12 C59 C56 162.7(3) .
C66 N12 C60 C61 -70.7(4) .
C66 C67 C68 C69 172.9(4) .
C67 N13 C71 C70 0.3(7) .
C67 C68 C69 C70 1.2(7) .
C68 C69 C70 C71 0.3(8) .
C69 C70 C71 N13 -1.1(7) .
C71 N13 C67 C66 -173.9(4) .
C71 N13 C67 C68 1.4(6) .
C79 O17 C80 C81 133(6) .
C80 O17 C79 C78 -81(7) .
O8 S2 C75 F4 60.5(6) .
O8 S2 C75 F5 179.5(6) .
O8 S2 C75 F6 -58.2(7) .
O9 S2 C75 F4 -178.6(6) .
O9 S2 C75 F5 -59.6(6) .
O9 S2 C75 F6 62.6(7) .
O10 S2 C75 F4 -60.8(6) .
O10 S2 C75 F5 58.1(6) .
O10 S2 C75 F6 -179.6(6) .
F7 F8 C76 S3 -112(5) .
F7 F8 C76 F9 126(6) .
F8 F7 C76 S3 112(5) .
F8 F7 C76 F9 -122(5) .
O11 S3 C76 F7 73(6) .
O11 S3 C76 F8 178(2) .
O11 S3 C76 F9 -58(4) .
O13 S3 C76 F7 -50(7) .
O13 S3 C76 F8 55(5) .
O13 S3 C76 F9 180(4) .
O15 S3 C76 F7 -174(5) .
O15 S3 C76 F8 -69(3) .
O15 S3 C76 F9 55(4) .
O12 S4 C77 F10 -66.6(9) .
O12 S4 C77 F11 174.9(5) .
O12 S4 C77 F12 56.4(7) .
O14 S4 C77 F10 53.3(11) .
O14 S4 C77 F11 -65.2(9) .
O14 S4 C77 F12 176.3(9) .
O16 S4 C77 F10 173.6(8) .
O16 S4 C77 F11 55.1(5) .
O16 S4 C77 F12 -63.4(7) .
O5 S1 C74 F1 -61.1(5) .
O5 S1 C74 F2 178.9(4) .
O5 S1 C74 F3 57.7(5) .
O6 S1 C74 F1 178.8(4) .
O6 S1 C74 F2 58.7(5) .
O6 S1 C74 F3 -62.5(5) .
O7 S1 C74 F1 58.1(5) .
O7 S1 C74 F2 -61.9(5) .
O7 S1 C74 F3 176.9(4) .
