#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206250.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_7206250
loop_
_publ_author_name
'Liu, Yu'
'Li, Kang'
'Wei, Shi-Chao'
'Pan, Mei'
'Su, Cheng-Yong'
_publ_section_title
;
 Structural tuning of meso-hexamer, chiral-trimer and chiral-chain by
 anion directed supramolecular interactions
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4564
_journal_paper_doi               10.1039/c1ce05210a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C324 H356 Cu12 F36 N88 O60 Si6'
_chemical_formula_weight         8057.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.125(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.5623(4)
_cell_length_b                   17.5464(2)
_cell_length_c                   42.0801(8)
_cell_measurement_reflns_used    29381
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.8373
_cell_measurement_theta_min      2.8502
_cell_volume                     19019.4(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            76960
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.7737
_exptl_absorpt_correction_T_min  0.6759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8304
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         22833
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0913P)²+22.7398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                15881
_reflns_number_total             22833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05210a.txt
_cod_data_source_block           2-sif6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7206250
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.273406(14) 0.12707(2) 0.663035(10) 0.02252(10) Uani 1 1 d . . .
Cu2 Cu 0.336170(17) 0.51934(2) 0.662596(11) 0.03009(11) Uani 1 1 d . . .
Cu3 Cu 0.504684(17) 0.24814(3) 0.623885(12) 0.03484(12) Uani 1 1 d . . .
N1 N 0.20835(10) 0.22683(16) 0.63653(7) 0.0276(6) Uani 1 1 d . . .
N2 N 0.26424(10) 0.11341(16) 0.61466(7) 0.0260(6) Uani 1 1 d . . .
N3 N 0.25653(12) 0.16622(19) 0.56586(7) 0.0366(7) Uani 1 1 d . . .
H3A H 0.2480 0.1995 0.5498 0.044 Uiso 1 1 calc R . .
N4 N 0.20510(10) 0.08602(15) 0.66623(6) 0.0234(6) Uani 1 1 d . . .
N5 N 0.11956(10) 0.07608(16) 0.65270(7) 0.0290(6) Uani 1 1 d . . .
H5B H 0.0869 0.0867 0.6435 0.035 Uiso 1 1 calc R . .
N6 N 0.27862(10) 0.20478(15) 0.69795(7) 0.0248(6) Uani 1 1 d . . .
N7 N 0.26843(11) 0.32114(15) 0.71649(7) 0.0268(6) Uani 1 1 d . . .
N8 N 0.38263(13) 0.53493(18) 0.61796(8) 0.0387(7) Uani 1 1 d . . .
N9 N 0.28219(13) 0.50292(17) 0.62067(7) 0.0332(7) Uani 1 1 d . . .
N10 N 0.26083(13) 0.44465(18) 0.57265(8) 0.0396(8) Uani 1 1 d . . .
H10A H 0.2642 0.4247 0.5541 0.048 Uiso 1 1 calc R . .
N11 N 0.34548(12) 0.63177(16) 0.65967(7) 0.0340(7) Uani 1 1 d . . .
N12 N 0.37338(13) 0.73756(17) 0.64054(8) 0.0389(8) Uani 1 1 d . . .
H12B H 0.3869 0.7675 0.6280 0.047 Uiso 1 1 calc R . .
N13 N 0.40941(12) 0.49681(16) 0.68531(7) 0.0310(7) Uani 1 1 d . . .
N14 N 0.49104(12) 0.46690(17) 0.68575(8) 0.0367(7) Uani 1 1 d . . .
N15 N 0.44648(12) 0.14754(18) 0.59526(8) 0.0373(7) Uani 1 1 d . . .
N16 N 0.46719(12) 0.29644(19) 0.58148(8) 0.0376(7) Uani 1 1 d . . .
N17 N 0.39384(13) 0.3120(2) 0.54388(8) 0.0424(8) Uani 1 1 d . . .
H17C H 0.3628 0.3017 0.5314 0.051 Uiso 1 1 calc R . .
N18 N 0.55256(13) 0.1777(2) 0.60746(8) 0.0434(8) Uani 1 1 d . . .
N19 N 0.57009(16) 0.0695(2) 0.58539(10) 0.0552(10) Uani 1 1 d . . .
H19A H 0.5651 0.0268 0.5741 0.066 Uiso 1 1 calc R . .
N20 N 0.49675(11) 0.18105(17) 0.66054(8) 0.0329(7) Uani 1 1 d . . .
N21 N 0.45442(10) 0.09213(16) 0.68141(7) 0.0296(6) Uani 1 1 d . . .
C1 C 0.22657(14) 0.2442(2) 0.60730(9) 0.0331(8) Uani 1 1 d . . .
H1A H 0.2537 0.2841 0.6124 0.040 Uiso 1 1 calc R . .
H1B H 0.1974 0.2636 0.5898 0.040 Uiso 1 1 calc R . .
C2 C 0.24822(13) 0.1737(2) 0.59590(9) 0.0292(7) Uani 1 1 d . . .
C3 C 0.28546(13) 0.0633(2) 0.59558(9) 0.0289(7) Uani 1 1 d . . .
C4 C 0.31041(13) -0.0064(2) 0.60325(9) 0.0341(8) Uani 1 1 d . . .
H4A H 0.3139 -0.0295 0.6241 0.041 Uiso 1 1 calc R . .
C5 C 0.32999(15) -0.0408(2) 0.57915(11) 0.0438(10) Uani 1 1 d . . .
H5A H 0.3473 -0.0884 0.5836 0.053 Uiso 1 1 calc R . .
C6 C 0.32484(17) -0.0068(3) 0.54834(11) 0.0507(11) Uani 1 1 d . . .
H6A H 0.3388 -0.0322 0.5325 0.061 Uiso 1 1 calc R . .
C7 C 0.30021(16) 0.0620(3) 0.54025(10) 0.0450(10) Uani 1 1 d . . .
H7A H 0.2965 0.0845 0.5193 0.054 Uiso 1 1 calc R . .
C8 C 0.28098(14) 0.0970(2) 0.56464(9) 0.0330(8) Uani 1 1 d . . .
C9 C 0.15803(12) 0.1865(2) 0.62909(9) 0.0312(8) Uani 1 1 d . . .
H9A H 0.1482 0.1727 0.6056 0.037 Uiso 1 1 calc R . .
H9B H 0.1309 0.2207 0.6335 0.037 Uiso 1 1 calc R . .
C10 C 0.16115(12) 0.11591(19) 0.64945(8) 0.0258(7) Uani 1 1 d . . .
C11 C 0.19150(12) 0.02220(18) 0.68213(8) 0.0250(7) Uani 1 1 d . . .
C12 C 0.22218(15) -0.02884(19) 0.70374(9) 0.0322(8) Uani 1 1 d . . .
H12A H 0.2589 -0.0238 0.7100 0.039 Uiso 1 1 calc R . .
C13 C 0.19719(17) -0.0870(2) 0.71567(10) 0.0414(9) Uani 1 1 d . . .
H13A H 0.2171 -0.1228 0.7305 0.050 Uiso 1 1 calc R . .
C14 C 0.14278(17) -0.0946(2) 0.70636(11) 0.0471(10) Uani 1 1 d . . .
H14A H 0.1270 -0.1355 0.7151 0.057 Uiso 1 1 calc R . .
C15 C 0.11159(16) -0.0441(2) 0.68483(10) 0.0397(9) Uani 1 1 d . . .
H15A H 0.0749 -0.0494 0.6784 0.048 Uiso 1 1 calc R . .
C16 C 0.13756(13) 0.0149(2) 0.67332(9) 0.0307(8) Uani 1 1 d . . .
C17 C 0.21343(14) 0.28866(19) 0.66052(9) 0.0322(8) Uani 1 1 d . . .
H17A H 0.1795 0.2973 0.6658 0.039 Uiso 1 1 calc R . .
H17B H 0.2233 0.3362 0.6509 0.039 Uiso 1 1 calc R . .
C18 C 0.25380(12) 0.27022(18) 0.69162(8) 0.0251(7) Uani 1 1 d . . .
C19 C 0.31239(12) 0.21265(19) 0.72897(8) 0.0251(7) Uani 1 1 d . . .
C20 C 0.34810(13) 0.1617(2) 0.74745(9) 0.0305(7) Uani 1 1 d . . .
H20A H 0.3511 0.1110 0.7402 0.037 Uiso 1 1 calc R . .
C21 C 0.37902(15) 0.1879(2) 0.77678(9) 0.0359(8) Uani 1 1 d . . .
H21A H 0.4042 0.1549 0.7897 0.043 Uiso 1 1 calc R . .
C22 C 0.37396(15) 0.2623(2) 0.78773(9) 0.0384(9) Uani 1 1 d . . .
H22A H 0.3961 0.2785 0.8079 0.046 Uiso 1 1 calc R . .
C23 C 0.33793(15) 0.3123(2) 0.77021(9) 0.0346(8) Uani 1 1 d . . .
H23A H 0.3343 0.3624 0.7779 0.042 Uiso 1 1 calc R . .
C24 C 0.30714(13) 0.28612(19) 0.74078(8) 0.0273(7) Uani 1 1 d . . .
C25 C 0.25203(14) 0.40017(18) 0.71673(9) 0.0308(8) Uani 1 1 d . . .
H25A H 0.2568 0.4167 0.7398 0.037 Uiso 1 1 calc R . .
H25B H 0.2145 0.4033 0.7060 0.037 Uiso 1 1 calc R . .
C26 C 0.28122(14) 0.45531(19) 0.69953(8) 0.0280(7) Uani 1 1 d . . .
C27 C 0.35371(17) 0.4836(2) 0.59295(10) 0.0436(10) Uani 1 1 d . . .
H27A H 0.3698 0.4324 0.5959 0.052 Uiso 1 1 calc R . .
H27B H 0.3548 0.5026 0.5710 0.052 Uiso 1 1 calc R . .
C28 C 0.29854(17) 0.4782(2) 0.59529(9) 0.0372(9) Uani 1 1 d . . .
C29 C 0.22960(15) 0.4840(2) 0.61378(9) 0.0351(8) Uani 1 1 d . . .
C30 C 0.19278(16) 0.4983(2) 0.63149(10) 0.0432(10) Uani 1 1 d . . .
H30A H 0.2014 0.5259 0.6515 0.052 Uiso 1 1 calc R . .
C31 C 0.14290(17) 0.4706(3) 0.61877(13) 0.0582(13) Uani 1 1 d . . .
H31A H 0.1170 0.4794 0.6304 0.070 Uiso 1 1 calc R . .
C32 C 0.12997(18) 0.4303(3) 0.58930(12) 0.0622(14) Uani 1 1 d . . .
H32A H 0.0957 0.4110 0.5816 0.075 Uiso 1 1 calc R . .
C33 C 0.16614(18) 0.4179(3) 0.57113(11) 0.0524(12) Uani 1 1 d . . .
H33A H 0.1574 0.3908 0.5510 0.063 Uiso 1 1 calc R . .
C34 C 0.21581(16) 0.4468(2) 0.58351(9) 0.0384(9) Uani 1 1 d . . .
C35 C 0.37656(19) 0.6160(2) 0.60927(10) 0.0455(10) Uani 1 1 d . . .
H35A H 0.3474 0.6224 0.5897 0.055 Uiso 1 1 calc R . .
H35B H 0.4085 0.6348 0.6038 0.055 Uiso 1 1 calc R . .
C36 C 0.36636(15) 0.6611(2) 0.63681(9) 0.0366(9) Uani 1 1 d . . .
C37 C 0.33813(14) 0.69302(19) 0.67945(9) 0.0323(8) Uani 1 1 d . . .
C38 C 0.31705(15) 0.6946(2) 0.70615(10) 0.0382(9) Uani 1 1 d . . .
H38A H 0.3053 0.6494 0.7145 0.046 Uiso 1 1 calc R . .
C39 C 0.31361(16) 0.7655(2) 0.72040(12) 0.0467(10) Uani 1 1 d . . .
H39A H 0.2994 0.7687 0.7390 0.056 Uiso 1 1 calc R . .
C40 C 0.33068(17) 0.8326(2) 0.70781(12) 0.0496(11) Uani 1 1 d . . .
H40A H 0.3272 0.8801 0.7179 0.060 Uiso 1 1 calc R . .
C41 C 0.35220(14) 0.8306(2) 0.68144(10) 0.0384(9) Uani 1 1 d . . .
H41A H 0.3643 0.8757 0.6732 0.046 Uiso 1 1 calc R . .
C42 C 0.35576(14) 0.7601(2) 0.66708(10) 0.0333(8) Uani 1 1 d . . .
C43 C 0.43640(17) 0.5128(3) 0.63256(11) 0.0497(11) Uani 1 1 d . . .
H43A H 0.4597 0.5553 0.6303 0.060 Uiso 1 1 calc R . .
H43B H 0.4455 0.4683 0.6206 0.060 Uiso 1 1 calc R . .
C44 C 0.44470(15) 0.4930(2) 0.66787(10) 0.0357(8) Uani 1 1 d . . .
C45 C 0.43398(14) 0.46949(19) 0.71651(9) 0.0320(8) Uani 1 1 d . . .
C46 C 0.41568(15) 0.4605(2) 0.74424(9) 0.0372(9) Uani 1 1 d . . .
H46A H 0.3817 0.4764 0.7448 0.045 Uiso 1 1 calc R . .
C47 C 0.44877(16) 0.4273(2) 0.77130(10) 0.0412(9) Uani 1 1 d . . .
H47A H 0.4371 0.4199 0.7907 0.049 Uiso 1 1 calc R . .
C48 C 0.49903(16) 0.4046(2) 0.77064(10) 0.0412(9) Uani 1 1 d . . .
H48A H 0.5203 0.3803 0.7893 0.049 Uiso 1 1 calc R . .
C49 C 0.51812(16) 0.4165(2) 0.74376(10) 0.0397(9) Uani 1 1 d . . .
H49A H 0.5526 0.4028 0.7435 0.048 Uiso 1 1 calc R . .
C50 C 0.48471(15) 0.4494(2) 0.71701(9) 0.0342(8) Uani 1 1 d . . .
C51 C 0.53729(16) 0.4538(2) 0.67388(12) 0.0452(10) Uani 1 1 d . . .
H51A H 0.5679 0.4534 0.6928 0.054 Uiso 1 1 calc R . .
H51B H 0.5415 0.4968 0.6596 0.054 Uiso 1 1 calc R . .
C52 C 0.53665(17) 0.3795(2) 0.65482(10) 0.0428(9) Uani 1 1 d . . .
C53 C 0.40245(16) 0.1916(2) 0.57678(11) 0.0461(10) Uani 1 1 d . . .
H53A H 0.3774 0.2004 0.5904 0.055 Uiso 1 1 calc R . .
H53B H 0.3845 0.1630 0.5570 0.055 Uiso 1 1 calc R . .
C54 C 0.42150(15) 0.2669(2) 0.56698(10) 0.0388(9) Uani 1 1 d . . .
C55 C 0.46845(15) 0.3670(2) 0.56643(10) 0.0394(9) Uani 1 1 d . . .
C56 C 0.50682(18) 0.4227(3) 0.57114(11) 0.0537(12) Uani 1 1 d . . .
H56A H 0.5389 0.4162 0.5869 0.064 Uiso 1 1 calc R . .
C57 C 0.4967(2) 0.4872(3) 0.55227(13) 0.0714(16) Uani 1 1 d . . .
H57A H 0.5224 0.5261 0.5552 0.086 Uiso 1 1 calc R . .
C58 C 0.4494(2) 0.4979(3) 0.52858(13) 0.0680(15) Uani 1 1 d . . .
H58A H 0.4437 0.5436 0.5161 0.082 Uiso 1 1 calc R . .
C59 C 0.41116(19) 0.4425(3) 0.52337(11) 0.0546(12) Uani 1 1 d . . .
H59A H 0.3793 0.4486 0.5074 0.066 Uiso 1 1 calc R . .
C60 C 0.42181(16) 0.3773(2) 0.54273(10) 0.0419(9) Uani 1 1 d . . .
C61 C 0.47559(18) 0.1099(3) 0.57449(11) 0.0499(11) Uani 1 1 d . . .
H61A H 0.4669 0.1332 0.5524 0.060 Uiso 1 1 calc R . .
H61B H 0.4663 0.0552 0.5722 0.060 Uiso 1 1 calc R . .
C62 C 0.53292(18) 0.1184(2) 0.58986(11) 0.0465(10) Uani 1 1 d . . .
C63 C 0.60628(16) 0.1673(3) 0.61578(10) 0.0464(11) Uani 1 1 d . . .
C64 C 0.64561(17) 0.2116(4) 0.63488(12) 0.0618(14) Uani 1 1 d . . .
H64A H 0.6384 0.2579 0.6446 0.074 Uiso 1 1 calc R . .
C65 C 0.6957(2) 0.1848(4) 0.63891(15) 0.0786(18) Uani 1 1 d . . .
H65A H 0.7238 0.2141 0.6514 0.094 Uiso 1 1 calc R . .
C66 C 0.7061(2) 0.1170(5) 0.62537(17) 0.087(2) Uani 1 1 d . . .
H66A H 0.7411 0.1003 0.6292 0.104 Uiso 1 1 calc R . .
C67 C 0.6689(3) 0.0743(4) 0.60718(15) 0.0775(19) Uani 1 1 d . . .
H67A H 0.6769 0.0279 0.5979 0.093 Uiso 1 1 calc R . .
C68 C 0.61753(19) 0.0994(3) 0.60204(12) 0.0546(12) Uani 1 1 d . . .
C69 C 0.43464(16) 0.0972(2) 0.62066(10) 0.0414(9) Uani 1 1 d . . .
H69A H 0.4455 0.0444 0.6173 0.050 Uiso 1 1 calc R . .
H69B H 0.3968 0.0970 0.6188 0.050 Uiso 1 1 calc R . .
C70 C 0.46241(13) 0.1240(2) 0.65412(9) 0.0317(8) Uani 1 1 d . . .
C71 C 0.51137(12) 0.1863(2) 0.69461(9) 0.0307(8) Uani 1 1 d . . .
C72 C 0.54658(14) 0.2356(2) 0.71511(11) 0.0392(9) Uani 1 1 d . . .
H72A H 0.5656 0.2728 0.7065 0.047 Uiso 1 1 calc R . .
C73 C 0.55212(15) 0.2272(2) 0.74851(10) 0.0427(10) Uani 1 1 d . . .
H73A H 0.5755 0.2599 0.7631 0.051 Uiso 1 1 calc R . .
C74 C 0.52473(17) 0.1727(2) 0.76158(11) 0.0460(10) Uani 1 1 d . . .
H74A H 0.5298 0.1693 0.7847 0.055 Uiso 1 1 calc R . .
C75 C 0.49024(15) 0.1235(2) 0.74150(10) 0.0395(9) Uani 1 1 d . . .
H75A H 0.4712 0.0864 0.7501 0.047 Uiso 1 1 calc R . .
C76 C 0.48518(12) 0.13148(19) 0.70811(9) 0.0306(8) Uani 1 1 d . . .
C77 C 0.41750(13) 0.03281(19) 0.68322(9) 0.0316(8) Uani 1 1 d . . .
H77A H 0.4289 0.0069 0.7047 0.038 Uiso 1 1 calc R . .
H77B H 0.4180 -0.0054 0.6660 0.038 Uiso 1 1 calc R . .
C78 C 0.36204(12) 0.06042(18) 0.67918(8) 0.0252(7) Uani 1 1 d . . .
O1 O 0.31016(9) 0.42815(13) 0.68257(6) 0.0301(5) Uani 1 1 d . . .
O2 O 0.27401(11) 0.52440(13) 0.70309(7) 0.0398(6) Uani 1 1 d . . .
O3 O 0.49478(11) 0.34077(15) 0.64843(7) 0.0413(6) Uani 1 1 d . . .
O4 O 0.57651(13) 0.3616(2) 0.64693(10) 0.0707(11) Uani 1 1 d . . .
O5 O 0.35029(8) 0.12723(12) 0.66784(6) 0.0265(5) Uani 1 1 d . . .
O6 O 0.33054(10) 0.01579(14) 0.68618(7) 0.0379(6) Uani 1 1 d . . .
Si1 Si 0.47819(4) 0.86466(6) 0.62283(3) 0.0344(2) Uani 1 1 d . . .
Si2 Si 0.2500 0.31248(8) 0.5000 0.0279(3) Uani 1 2 d S . .
F1 F 0.50030(11) 0.81305(14) 0.65689(6) 0.0564(7) Uani 1 1 d . . .
F2 F 0.45656(9) 0.91449(14) 0.58786(6) 0.0496(6) Uani 1 1 d . . .
F3 F 0.42528(9) 0.88755(14) 0.63511(6) 0.0488(6) Uani 1 1 d . . .
F4 F 0.50936(9) 0.94214(14) 0.64125(7) 0.0564(7) Uani 1 1 d . . .
F5 F 0.53191(9) 0.84033(14) 0.61038(7) 0.0536(6) Uani 1 1 d . . .
F6 F 0.44703(9) 0.78592(13) 0.60401(6) 0.0453(6) Uani 1 1 d . . .
F7 F 0.22617(9) 0.31098(13) 0.53330(5) 0.0410(5) Uani 1 1 d . . .
F8 F 0.29334(8) 0.24426(12) 0.51680(5) 0.0402(5) Uani 1 1 d . . .
F9 F 0.29273(8) 0.38063(12) 0.51724(5) 0.0401(5) Uani 1 1 d . . .
N22 N 0.35278(17) 0.3087(2) 0.62507(11) 0.0621(11) Uani 1 1 d . . .
C79 C 0.37331(16) 0.3022(2) 0.65218(13) 0.0442(10) Uani 1 1 d . . .
C80 C 0.39907(14) 0.2941(2) 0.68662(10) 0.0372(9) Uani 1 1 d . . .
H80A H 0.4364 0.3029 0.6897 0.056 Uiso 1 1 calc R . .
H80B H 0.3934 0.2425 0.6940 0.056 Uiso 1 1 calc R . .
H80C H 0.3849 0.3314 0.6994 0.056 Uiso 1 1 calc R . .
O1W O 0.51468(17) 0.6585(2) 0.65501(11) 0.0846(12) Uani 1 1 d D . .
H1W H 0.5126 0.7041 0.6606 0.127 Uiso 1 1 calc R . .
C1W C 0.5435(2) 0.6543(3) 0.63523(17) 0.0784(17) Uani 1 1 d D . .
H1W1 H 0.5485 0.7053 0.6270 0.118 Uiso 1 1 calc R . .
H1W2 H 0.5272 0.6213 0.6168 0.118 Uiso 1 1 calc R . .
H1W3 H 0.5773 0.6330 0.6465 0.118 Uiso 1 1 calc R . .
O2W O 0.6671(3) 0.4252(4) 0.71269(17) 0.0589(17) Uiso 0.50 1 d P A 1
O4W O 0.0422(4) 0.0692(5) 0.5578(2) 0.072(2) Uiso 0.50 1 d P B 1
O6W O 0.1279(4) 0.1225(6) 0.5516(3) 0.108(3) Uiso 0.50 1 d P C 1
O8W O 0.3848(6) 0.8114(9) 0.5366(4) 0.159(5) Uiso 0.50 1 d P D 1
O10W O 0.4776(7) 0.6964(9) 0.5602(4) 0.075(4) Uiso 0.25 1 d P E 1
O11W O 0.1445(9) 0.6413(13) 0.5632(5) 0.114(7) Uiso 0.25 1 d P F 1
O12W O 0.2769(8) 0.6003(12) 0.5322(5) 0.101(6) Uiso 0.25 1 d P G 1
O13W O 0.2536(7) 0.6629(10) 0.5712(4) 0.086(5) Uiso 0.25 1 d P H 1
O18W O 0.1646(10) 0.6009(15) 0.5275(6) 0.136(8) Uiso 0.25 1 d P I 1
O20W O 0.2940(9) -0.1423(14) 0.4700(6) 0.131(8) Uiso 0.25 1 d P J 1
O23W O 0.4188(8) 0.8900(13) 0.5217(5) 0.114(7) Uiso 0.25 1 d P K 1
O24W O 0.2923(10) 0.7395(16) 0.5524(6) 0.146(9) Uiso 0.25 1 d P L 1
O5W O 0.6818(3) 0.3499(5) 0.6998(2) 0.086(2) Uiso 0.50 1 d P M 2
O9W O 0.6395(5) 0.4755(8) 0.7336(3) 0.151(5) Uiso 0.50 1 d P N 2
O14W O 0.1246(7) 0.1713(11) 0.5227(4) 0.090(5) Uiso 0.25 1 d P O 2
O16W O 0.2500 0.5711(14) 0.5000 0.182(8) Uiso 0.50 2 d SP P 2
O17W O 0.0199(4) 0.0676(6) 0.5470(3) 0.034(2) Uiso 0.25 1 d P Q 2
O19W O 0.5103(8) 0.7097(11) 0.5544(5) 0.095(5) Uiso 0.25 1 d P R 2
O21W O 0.3719(8) 0.6810(13) 0.5275(5) 0.111(6) Uiso 0.25 1 d P S 2
O22W O 0.2109(11) 0.6568(15) 0.5766(6) 0.140(8) Uiso 0.25 1 d P T 2
O7W O 0.7002(6) 0.3970(9) 0.7226(4) 0.157(5) Uiso 0.50 1 d P U 3
O15W O 0.0906(7) 0.2082(11) 0.5527(5) 0.098(5) Uiso 0.25 1 d P V 3
O25W O 0.3514(10) 0.7568(15) 0.5381(6) 0.131(8) Uiso 0.25 1 d P W 3
O26W O 0.4746(11) 0.9194(18) 0.4969(7) 0.162(10) Uiso 0.25 1 d P X 3
O27W O 0.0907(10) 0.0739(14) 0.5617(6) 0.128(8) Uiso 0.25 1 d P Y 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Cu1 N4 95.68(11) . . ?
N6 Cu1 O5 92.24(10) . . ?
N4 Cu1 O5 156.82(10) . . ?
N6 Cu1 N2 143.45(11) . . ?
N4 Cu1 N2 97.97(11) . . ?
O5 Cu1 N2 88.33(10) . . ?
N6 Cu1 O6 108.65(10) . . ?
N4 Cu1 O6 99.60(9) . . ?
O5 Cu1 O6 57.22(8) . . ?
N2 Cu1 O6 102.26(10) . . ?
N13 Cu2 N11 96.01(13) . . ?
N13 Cu2 N9 143.23(13) . . ?
N11 Cu2 N9 99.24(12) . . ?
N13 Cu2 O1 92.11(11) . . ?
N11 Cu2 O1 150.98(11) . . ?
N9 Cu2 O1 90.49(11) . . ?
N13 Cu2 O2 112.85(11) . . ?
N11 Cu2 O2 96.47(10) . . ?
N9 Cu2 O2 98.44(11) . . ?
O1 Cu2 O2 54.88(8) . . ?
O3 Cu3 N20 91.65(12) . . ?
O3 Cu3 N16 90.96(13) . . ?
N20 Cu3 N16 144.57(12) . . ?
O3 Cu3 N18 149.29(13) . . ?
N20 Cu3 N18 95.63(13) . . ?
N16 Cu3 N18 99.90(14) . . ?
O3 Cu3 N15 134.26(11) . . ?
N20 Cu3 N15 77.43(11) . . ?
N16 Cu3 N15 75.60(12) . . ?
N18 Cu3 N15 76.43(13) . . ?
O3 Cu3 O4 52.63(10) . . ?
N20 Cu3 O4 110.40(12) . . ?
N16 Cu3 O4 99.08(13) . . ?
N18 Cu3 O4 97.07(12) . . ?
N15 Cu3 O4 170.52(11) . . ?
C1 N1 C17 115.6(3) . . ?
C1 N1 C9 113.0(3) . . ?
C17 N1 C9 115.3(3) . . ?
C2 N2 C3 106.0(3) . . ?
C2 N2 Cu1 116.8(2) . . ?
C3 N2 Cu1 133.8(2) . . ?
C2 N3 C8 107.9(3) . . ?
C2 N3 H3A 126.1 . . ?
C8 N3 H3A 126.1 . . ?
C10 N4 C11 106.1(3) . . ?
C10 N4 Cu1 121.6(2) . . ?
C11 N4 Cu1 132.1(2) . . ?
C10 N5 C16 107.4(3) . . ?
C10 N5 H5B 126.3 . . ?
C16 N5 H5B 126.3 . . ?
C18 N6 C19 106.1(3) . . ?
C18 N6 Cu1 120.5(2) . . ?
C19 N6 Cu1 132.2(2) . . ?
C18 N7 C24 107.1(3) . . ?
C18 N7 C25 127.1(3) . . ?
C24 N7 C25 125.5(3) . . ?
C27 N8 C43 115.4(3) . . ?
C27 N8 C35 114.4(3) . . ?
C43 N8 C35 113.5(3) . . ?
C28 N9 C29 105.3(3) . . ?
C28 N9 Cu2 117.0(3) . . ?
C29 N9 Cu2 133.0(2) . . ?
C28 N10 C34 108.1(3) . . ?
C28 N10 H10A 126.0 . . ?
C34 N10 H10A 126.0 . . ?
C36 N11 C37 106.0(3) . . ?
C36 N11 Cu2 120.6(3) . . ?
C37 N11 Cu2 133.1(2) . . ?
C36 N12 C42 108.4(3) . . ?
C36 N12 H12B 125.8 . . ?
C42 N12 H12B 125.8 . . ?
C44 N13 C45 105.7(3) . . ?
C44 N13 Cu2 119.1(3) . . ?
C45 N13 Cu2 134.1(2) . . ?
C44 N14 C50 107.1(3) . . ?
C44 N14 C51 126.3(3) . . ?
C50 N14 C51 126.4(4) . . ?
C53 N15 C61 113.2(3) . . ?
C53 N15 C69 114.7(3) . . ?
C61 N15 C69 113.6(3) . . ?
C53 N15 Cu3 102.0(2) . . ?
C61 N15 Cu3 104.9(2) . . ?
C69 N15 Cu3 107.1(2) . . ?
C54 N16 C55 105.0(3) . . ?
C54 N16 Cu3 116.4(3) . . ?
C55 N16 Cu3 135.8(3) . . ?
C54 N17 C60 108.4(3) . . ?
C54 N17 H17C 125.8 . . ?
C60 N17 H17C 125.8 . . ?
C62 N18 C63 106.2(4) . . ?
C62 N18 Cu3 119.0(3) . . ?
C63 N18 Cu3 133.4(3) . . ?
C62 N19 C68 107.0(4) . . ?
C62 N19 H19A 126.5 . . ?
C68 N19 H19A 126.5 . . ?
C70 N20 C71 105.2(3) . . ?
C70 N20 Cu3 118.8(3) . . ?
C71 N20 Cu3 134.6(2) . . ?
C70 N21 C76 107.4(3) . . ?
C70 N21 C77 126.7(3) . . ?
C76 N21 C77 125.7(3) . . ?
N1 C1 C2 109.3(3) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 N3 112.4(3) . . ?
N2 C2 C1 124.3(3) . . ?
N3 C2 C1 123.3(3) . . ?
C4 C3 N2 130.9(3) . . ?
C4 C3 C8 120.8(3) . . ?
N2 C3 C8 108.2(3) . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 H4A 121.5 . . ?
C3 C4 H4A 121.5 . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C7 C6 C5 122.3(4) . . ?
C7 C6 H6A 118.8 . . ?
C5 C6 H6A 118.8 . . ?
C6 C7 C8 116.2(4) . . ?
C6 C7 H7A 121.9 . . ?
C8 C7 H7A 121.9 . . ?
N3 C8 C7 132.3(4) . . ?
N3 C8 C3 105.6(3) . . ?
C7 C8 C3 122.1(4) . . ?
N1 C9 C10 110.8(3) . . ?
N1 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N4 C10 N5 112.5(3) . . ?
N4 C10 C9 123.7(3) . . ?
N5 C10 C9 123.9(3) . . ?
C12 C11 C16 121.0(3) . . ?
C12 C11 N4 130.6(3) . . ?
C16 C11 N4 108.4(3) . . ?
C13 C12 C11 117.3(4) . . ?
C13 C12 H12A 121.4 . . ?
C11 C12 H12A 121.4 . . ?
C12 C13 C14 121.4(4) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 122.0(4) . . ?
C15 C14 H14A 119.0 . . ?
C13 C14 H14A 119.0 . . ?
C14 C15 C16 115.7(4) . . ?
C14 C15 H15A 122.2 . . ?
C16 C15 H15A 122.2 . . ?
N5 C16 C11 105.7(3) . . ?
N5 C16 C15 131.8(3) . . ?
C11 C16 C15 122.6(4) . . ?
N1 C17 C18 111.4(3) . . ?
N1 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N1 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
N6 C18 N7 112.5(3) . . ?
N6 C18 C17 125.2(3) . . ?
N7 C18 C17 122.4(3) . . ?
C20 C19 N6 130.6(3) . . ?
C20 C19 C24 120.4(3) . . ?
N6 C19 C24 109.0(3) . . ?
C21 C20 C19 117.3(3) . . ?
C21 C20 H20A 121.3 . . ?
C19 C20 H20A 121.3 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
C22 C23 C24 116.8(3) . . ?
C22 C23 H23A 121.6 . . ?
C24 C23 H23A 121.6 . . ?
C23 C24 C19 122.3(3) . . ?
C23 C24 N7 132.4(3) . . ?
C19 C24 N7 105.3(3) . . ?
N7 C25 C26 114.4(3) . . ?
N7 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
N7 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O2 C26 O1 124.7(3) . . ?
O2 C26 C25 116.7(3) . . ?
O1 C26 C25 118.5(3) . . ?
N8 C27 C28 110.1(3) . . ?
N8 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
N8 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
N9 C28 N10 112.5(4) . . ?
N9 C28 C27 123.6(3) . . ?
N10 C28 C27 123.8(4) . . ?
C30 C29 N9 130.2(4) . . ?
C30 C29 C34 120.7(4) . . ?
N9 C29 C34 109.1(3) . . ?
C29 C30 C31 117.4(4) . . ?
C29 C30 H30A 121.3 . . ?
C31 C30 H30A 121.3 . . ?
C30 C31 C32 121.6(4) . . ?
C30 C31 H31A 119.2 . . ?
C32 C31 H31A 119.2 . . ?
C33 C32 C31 121.1(5) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C32 C33 C34 117.4(4) . . ?
C32 C33 H33A 121.3 . . ?
C34 C33 H33A 121.3 . . ?
N10 C34 C33 133.3(4) . . ?
N10 C34 C29 105.0(3) . . ?
C33 C34 C29 121.7(4) . . ?
N8 C35 C36 110.7(3) . . ?
N8 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
N8 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N11 C36 N12 111.7(4) . . ?
N11 C36 C35 123.2(3) . . ?
N12 C36 C35 124.9(3) . . ?
C38 C37 N11 130.2(3) . . ?
C38 C37 C42 121.6(3) . . ?
N11 C37 C42 108.3(3) . . ?
C37 C38 C39 116.9(4) . . ?
C37 C38 H38A 121.5 . . ?
C39 C38 H38A 121.5 . . ?
C38 C39 C40 121.5(4) . . ?
C38 C39 H39A 119.2 . . ?
C40 C39 H39A 119.2 . . ?
C41 C40 C39 121.3(4) . . ?
C41 C40 H40A 119.4 . . ?
C39 C40 H40A 119.4 . . ?
C40 C41 C42 117.6(3) . . ?
C40 C41 H41A 121.2 . . ?
C42 C41 H41A 121.2 . . ?
N12 C42 C41 133.2(3) . . ?
N12 C42 C37 105.6(3) . . ?
C41 C42 C37 121.1(4) . . ?
N8 C43 C44 111.9(3) . . ?
N8 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
N8 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
N13 C44 N14 112.3(3) . . ?
N13 C44 C43 126.0(4) . . ?
N14 C44 C43 121.7(3) . . ?
C46 C45 C50 120.0(4) . . ?
C46 C45 N13 130.8(4) . . ?
C50 C45 N13 109.2(3) . . ?
C45 C46 C47 117.4(4) . . ?
C45 C46 H46A 121.3 . . ?
C47 C46 H46A 121.3 . . ?
C46 C47 C48 121.3(4) . . ?
C46 C47 H47A 119.3 . . ?
C48 C47 H47A 119.3 . . ?
C49 C48 C47 121.5(4) . . ?
C49 C48 H48A 119.3 . . ?
C47 C48 H48A 119.3 . . ?
C48 C49 C50 116.5(4) . . ?
C48 C49 H49A 121.8 . . ?
C50 C49 H49A 121.8 . . ?
C49 C50 C45 123.2(4) . . ?
C49 C50 N14 131.2(4) . . ?
C45 C50 N14 105.6(3) . . ?
N14 C51 C52 114.4(3) . . ?
N14 C51 H51A 108.7 . . ?
C52 C51 H51A 108.7 . . ?
N14 C51 H51B 108.7 . . ?
C52 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
O4 C52 O3 125.0(4) . . ?
O4 C52 C51 117.4(4) . . ?
O3 C52 C51 117.6(4) . . ?
N15 C53 C54 109.4(3) . . ?
N15 C53 H53A 109.8 . . ?
C54 C53 H53A 109.8 . . ?
N15 C53 H53B 109.8 . . ?
C54 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
N16 C54 N17 112.6(4) . . ?
N16 C54 C53 123.3(4) . . ?
N17 C54 C53 124.1(3) . . ?
C56 C55 N16 131.0(4) . . ?
C56 C55 C60 120.1(4) . . ?
N16 C55 C60 108.9(3) . . ?
C57 C56 C55 117.7(4) . . ?
C57 C56 H56A 121.2 . . ?
C55 C56 H56A 121.2 . . ?
C56 C57 C58 122.2(5) . . ?
C56 C57 H57A 118.9 . . ?
C58 C57 H57A 118.9 . . ?
C59 C58 C57 120.7(5) . . ?
C59 C58 H58A 119.7 . . ?
C57 C58 H58A 119.7 . . ?
C58 C59 C60 116.6(5) . . ?
C58 C59 H59A 121.7 . . ?
C60 C59 H59A 121.7 . . ?
N17 C60 C59 132.2(4) . . ?
N17 C60 C55 105.0(4) . . ?
C59 C60 C55 122.8(4) . . ?
N15 C61 C62 109.0(3) . . ?
N15 C61 H61A 109.9 . . ?
C62 C61 H61A 109.9 . . ?
N15 C61 H61B 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
N18 C62 N19 112.3(4) . . ?
N18 C62 C61 122.8(4) . . ?
N19 C62 C61 124.8(4) . . ?
C68 C63 C64 120.9(4) . . ?
C68 C63 N18 108.6(4) . . ?
C64 C63 N18 130.5(4) . . ?
C65 C64 C63 116.5(6) . . ?
C65 C64 H64A 121.8 . . ?
C63 C64 H64A 121.8 . . ?
C66 C65 C64 121.9(6) . . ?
C66 C65 H65A 119.1 . . ?
C64 C65 H65A 119.1 . . ?
C67 C66 C65 122.1(5) . . ?
C67 C66 H66A 118.9 . . ?
C65 C66 H66A 118.9 . . ?
C66 C67 C68 118.2(6) . . ?
C66 C67 H67A 120.9 . . ?
C68 C67 H67A 120.9 . . ?
N19 C68 C63 105.9(4) . . ?
N19 C68 C67 133.6(5) . . ?
C63 C68 C67 120.5(6) . . ?
N15 C69 C70 110.4(3) . . ?
N15 C69 H69A 109.6 . . ?
C70 C69 H69A 109.6 . . ?
N15 C69 H69B 109.6 . . ?
C70 C69 H69B 109.6 . . ?
H69A C69 H69B 108.1 . . ?
N20 C70 N21 112.5(3) . . ?
N20 C70 C69 125.5(4) . . ?
N21 C70 C69 122.0(3) . . ?
C76 C71 N20 109.5(3) . . ?
C76 C71 C72 120.0(4) . . ?
N20 C71 C72 130.5(4) . . ?
C73 C72 C71 116.6(4) . . ?
C73 C72 H72A 121.7 . . ?
C71 C72 H72A 121.7 . . ?
C72 C73 C74 122.5(4) . . ?
C72 C73 H73A 118.8 . . ?
C74 C73 H73A 118.8 . . ?
C75 C74 C73 121.2(4) . . ?
C75 C74 H74A 119.4 . . ?
C73 C74 H74A 119.4 . . ?
C76 C75 C74 116.2(4) . . ?
C76 C75 H75A 121.9 . . ?
C74 C75 H75A 121.9 . . ?
C75 C76 C71 123.4(3) . . ?
C75 C76 N21 131.1(3) . . ?
C71 C76 N21 105.4(3) . . ?
N21 C77 C78 114.6(3) . . ?
N21 C77 H77A 108.6 . . ?
C78 C77 H77A 108.6 . . ?
N21 C77 H77B 108.6 . . ?
C78 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
O6 C78 O5 123.7(3) . . ?
O6 C78 C77 117.8(3) . . ?
O5 C78 C77 118.5(3) . . ?
C26 O1 Cu2 104.8(2) . . ?
C26 O2 Cu2 75.6(2) . . ?
C52 O3 Cu3 109.2(3) . . ?
C52 O4 Cu3 73.2(3) . . ?
C78 O5 Cu1 100.8(2) . . ?
C78 O6 Cu1 78.18(19) . . ?
F3 Si1 F1 90.65(14) . . ?
F3 Si1 F4 91.15(13) . . ?
F1 Si1 F4 90.71(14) . . ?
F3 Si1 F2 90.70(13) . . ?
F1 Si1 F2 178.22(15) . . ?
F4 Si1 F2 90.43(14) . . ?
F3 Si1 F5 179.37(15) . . ?
F1 Si1 F5 89.00(14) . . ?
F4 Si1 F5 89.37(13) . . ?
F2 Si1 F5 89.64(13) . . ?
F3 Si1 F6 89.36(13) . . ?
F1 Si1 F6 89.34(13) . . ?
F4 Si1 F6 179.49(16) . . ?
F2 Si1 F6 89.51(13) . . ?
F5 Si1 F6 90.12(13) . . ?
F7 Si2 F7 178.20(18) 2_556 . ?
F7 Si2 F9 91.09(11) 2_556 . ?
F7 Si2 F9 90.19(11) . . ?
F7 Si2 F9 90.19(11) 2_556 2_556 ?
F7 Si2 F9 91.09(11) . 2_556 ?
F9 Si2 F9 89.66(16) . 2_556 ?
F7 Si2 F8 89.83(11) 2_556 2_556 ?
F7 Si2 F8 88.90(11) . 2_556 ?
F9 Si2 F8 179.08(11) . 2_556 ?
F9 Si2 F8 90.23(11) 2_556 2_556 ?
F7 Si2 F8 88.90(11) 2_556 . ?
F7 Si2 F8 89.83(11) . . ?
F9 Si2 F8 90.23(11) . . ?
F9 Si2 F8 179.08(11) 2_556 . ?
F8 Si2 F8 89.90(16) 2_556 . ?
N22 C79 C80 179.7(5) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C1W O1W H1W 109.5 . . ?
O1W C1W H1W1 109.5 . . ?
O1W C1W H1W2 109.5 . . ?
H1W1 C1W H1W2 109.5 . . ?
O1W C1W H1W3 109.5 . . ?
H1W1 C1W H1W3 109.5 . . ?
H1W2 C1W H1W3 109.5 . . ?
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 N6 1.984(3) . ?
Cu1 N4 1.987(3) . ?
Cu1 O5 2.003(2) . ?
Cu1 N2 2.005(3) . ?
Cu1 O6 2.519(2) . ?
Cu2 N13 1.987(3) . ?
Cu2 N11 1.996(3) . ?
Cu2 N9 2.004(3) . ?
Cu2 O1 2.007(2) . ?
Cu2 O2 2.648(3) . ?
Cu3 O3 1.977(3) . ?
Cu3 N20 1.992(3) . ?
Cu3 N16 2.007(3) . ?
Cu3 N18 2.013(3) . ?
Cu3 N15 2.459(3) . ?
Cu3 O4 2.765(4) . ?
N1 C1 1.460(5) . ?
N1 C17 1.465(4) . ?
N1 C9 1.477(4) . ?
N2 C2 1.326(4) . ?
N2 C3 1.398(4) . ?
N3 C2 1.342(5) . ?
N3 C8 1.383(5) . ?
N3 H3A 0.8800 . ?
N4 C10 1.317(4) . ?
N4 C11 1.397(4) . ?
N5 C10 1.342(4) . ?
N5 C16 1.389(5) . ?
N5 H5B 0.8800 . ?
N6 C18 1.319(4) . ?
N6 C19 1.399(4) . ?
N7 C18 1.359(4) . ?
N7 C24 1.402(4) . ?
N7 C25 1.454(4) . ?
N8 C27 1.454(5) . ?
N8 C43 1.463(6) . ?
N8 C35 1.467(5) . ?
N9 C28 1.320(5) . ?
N9 C29 1.396(5) . ?
N10 C28 1.339(5) . ?
N10 C34 1.381(5) . ?
N10 H10A 0.8800 . ?
N11 C36 1.327(5) . ?
N11 C37 1.402(5) . ?
N12 C36 1.358(5) . ?
N12 C42 1.370(5) . ?
N12 H12B 0.8800 . ?
N13 C44 1.325(5) . ?
N13 C45 1.401(5) . ?
N14 C44 1.356(5) . ?
N14 C50 1.400(5) . ?
N14 C51 1.453(5) . ?
N15 C53 1.458(5) . ?
N15 C61 1.459(5) . ?
N15 C69 1.479(5) . ?
N16 C54 1.324(5) . ?
N16 C55 1.394(5) . ?
N17 C54 1.327(5) . ?
N17 C60 1.374(5) . ?
N17 H17C 0.8800 . ?
N18 C62 1.309(6) . ?
N18 C63 1.396(5) . ?
N19 C62 1.356(5) . ?
N19 C68 1.387(7) . ?
N19 H19A 0.8800 . ?
N20 C70 1.337(4) . ?
N20 C71 1.394(5) . ?
N21 C70 1.340(5) . ?
N21 C76 1.399(4) . ?
N21 C77 1.445(4) . ?
C1 C2 1.492(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 C4 1.391(5) . ?
C3 C8 1.408(5) . ?
C4 C5 1.386(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.403(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.377(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.395(5) . ?
C7 H7A 0.9500 . ?
C9 C10 1.497(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.390(5) . ?
C11 C16 1.395(5) . ?
C12 C13 1.378(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.408(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.388(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.396(5) . ?
C15 H15A 0.9500 . ?
C17 C18 1.511(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C20 1.394(5) . ?
C19 C24 1.401(5) . ?
C20 C21 1.384(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.401(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.373(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.385(5) . ?
C23 H23A 0.9500 . ?
C25 C26 1.528(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O2 1.242(4) . ?
C26 O1 1.263(4) . ?
C27 C28 1.496(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 C30 1.389(6) . ?
C29 C34 1.398(5) . ?
C30 C31 1.390(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.396(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.383(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.390(6) . ?
C33 H33A 0.9500 . ?
C35 C36 1.482(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C37 C38 1.372(5) . ?
C37 C42 1.413(5) . ?
C38 C39 1.394(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.411(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.367(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.389(5) . ?
C41 H41A 0.9500 . ?
C43 C44 1.489(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C45 C46 1.378(5) . ?
C45 C50 1.388(5) . ?
C46 C47 1.386(6) . ?
C46 H46A 0.9500 . ?
C47 C48 1.400(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.364(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.379(6) . ?
C49 H49A 0.9500 . ?
C51 C52 1.528(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O4 1.225(5) . ?
C52 O3 1.275(5) . ?
C53 C54 1.507(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C55 C56 1.391(6) . ?
C55 C60 1.400(6) . ?
C56 C57 1.372(7) . ?
C56 H56A 0.9500 . ?
C57 C58 1.414(8) . ?
C57 H57A 0.9500 . ?
C58 C59 1.384(7) . ?
C58 H58A 0.9500 . ?
C59 C60 1.392(6) . ?
C59 H59A 0.9500 . ?
C61 C62 1.510(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C63 C68 1.387(7) . ?
C63 C64 1.390(7) . ?
C64 C65 1.383(7) . ?
C64 H64A 0.9500 . ?
C65 C66 1.376(10) . ?
C65 H65A 0.9500 . ?
C66 C67 1.325(9) . ?
C66 H66A 0.9500 . ?
C67 C68 1.401(7) . ?
C67 H67A 0.9500 . ?
C69 C70 1.497(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C71 C76 1.388(5) . ?
C71 C72 1.405(5) . ?
C72 C73 1.385(6) . ?
C72 H72A 0.9500 . ?
C73 C74 1.394(6) . ?
C73 H73A 0.9500 . ?
C74 C75 1.386(6) . ?
C74 H74A 0.9500 . ?
C75 C76 1.386(5) . ?
C75 H75A 0.9500 . ?
C77 C78 1.521(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 O6 1.233(4) . ?
C78 O5 1.275(4) . ?
Si1 F3 1.661(3) . ?
Si1 F1 1.676(3) . ?
Si1 F4 1.680(3) . ?
Si1 F2 1.688(2) . ?
Si1 F5 1.691(3) . ?
Si1 F6 1.703(2) . ?
Si2 F7 1.673(2) 2_556 ?
Si2 F7 1.673(2) . ?
Si2 F9 1.686(2) . ?
Si2 F9 1.686(2) 2_556 ?
Si2 F8 1.691(2) 2_556 ?
Si2 F8 1.691(2) . ?
N22 C79 1.144(6) . ?
C79 C80 1.451(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O1W C1W 1.264(6) . ?
O1W H1W 0.8400 . ?
C1W H1W1 0.9800 . ?
C1W H1W2 0.9800 . ?
C1W H1W3 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A F7 0.88 2.11 2.905(4) 150.0 .
N3 H3A F8 0.88 2.19 2.842(4) 130.1 .
N5 H5B F4 0.88 2.10 2.866(4) 145.0 6_565
N5 H5B F5 0.88 2.17 2.953(4) 147.6 6_565
N10 H10A F9 0.88 2.04 2.895(4) 164.4 .
N10 H10A F7 0.88 2.31 2.889(4) 123.4 .
N12 H12B F6 0.88 2.11 2.895(4) 147.6 .
N12 H12B F3 0.88 2.33 3.006(4) 134.0 .
N17 H17C F8 0.88 2.06 2.890(4) 156.5 .
N17 H17C F9 0.88 2.28 2.907(4) 128.1 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Cu1 N2 C2 -14.3(3) . . . . ?
N4 Cu1 N2 C2 96.6(2) . . . . ?
O5 Cu1 N2 C2 -105.8(2) . . . . ?
O6 Cu1 N2 C2 -161.7(2) . . . . ?
N6 Cu1 N2 C3 141.4(3) . . . . ?
N4 Cu1 N2 C3 -107.7(3) . . . . ?
O5 Cu1 N2 C3 49.9(3) . . . . ?
O6 Cu1 N2 C3 -6.0(3) . . . . ?
N6 Cu1 N4 C10 87.6(3) . . . . ?
O5 Cu1 N4 C10 -163.0(2) . . . . ?
N2 Cu1 N4 C10 -58.4(3) . . . . ?
O6 Cu1 N4 C10 -162.4(2) . . . . ?
N6 Cu1 N4 C11 -98.5(3) . . . . ?
O5 Cu1 N4 C11 10.9(5) . . . . ?
N2 Cu1 N4 C11 115.5(3) . . . . ?
O6 Cu1 N4 C11 11.5(3) . . . . ?
N4 Cu1 N6 C18 -80.6(3) . . . . ?
O5 Cu1 N6 C18 121.3(2) . . . . ?
N2 Cu1 N6 C18 31.0(3) . . . . ?
O6 Cu1 N6 C18 177.3(2) . . . . ?
N4 Cu1 N6 C19 113.5(3) . . . . ?
O5 Cu1 N6 C19 -44.6(3) . . . . ?
N2 Cu1 N6 C19 -134.8(3) . . . . ?
O6 Cu1 N6 C19 11.4(3) . . . . ?
N13 Cu2 N9 C28 -14.7(4) . . . . ?
N11 Cu2 N9 C28 98.6(3) . . . . ?
O1 Cu2 N9 C28 -108.9(3) . . . . ?
O2 Cu2 N9 C28 -163.4(3) . . . . ?
N13 Cu2 N9 C29 136.8(3) . . . . ?
N11 Cu2 N9 C29 -109.9(3) . . . . ?
O1 Cu2 N9 C29 42.6(3) . . . . ?
O2 Cu2 N9 C29 -11.9(3) . . . . ?
N13 Cu2 N11 C36 79.2(3) . . . . ?
N9 Cu2 N11 C36 -67.3(3) . . . . ?
O1 Cu2 N11 C36 -175.4(3) . . . . ?
O2 Cu2 N11 C36 -166.9(3) . . . . ?
N13 Cu2 N11 C37 -94.5(3) . . . . ?
N9 Cu2 N11 C37 119.0(3) . . . . ?
O1 Cu2 N11 C37 10.9(5) . . . . ?
O2 Cu2 N11 C37 19.4(3) . . . . ?
N11 Cu2 N13 C44 -80.1(3) . . . . ?
N9 Cu2 N13 C44 34.2(4) . . . . ?
O1 Cu2 N13 C44 127.8(3) . . . . ?
O2 Cu2 N13 C44 -179.7(2) . . . . ?
N11 Cu2 N13 C45 113.7(3) . . . . ?
N9 Cu2 N13 C45 -132.1(3) . . . . ?
O1 Cu2 N13 C45 -38.4(3) . . . . ?
O2 Cu2 N13 C45 14.1(3) . . . . ?
O3 Cu3 N15 C53 45.2(3) . . . . ?
N20 Cu3 N15 C53 125.1(3) . . . . ?
N16 Cu3 N15 C53 -31.7(2) . . . . ?
N18 Cu3 N15 C53 -135.9(3) . . . . ?
O4 Cu3 N15 C53 -88.5(7) . . . . ?
O3 Cu3 N15 C61 163.4(3) . . . . ?
N20 Cu3 N15 C61 -116.7(3) . . . . ?
N16 Cu3 N15 C61 86.5(3) . . . . ?
N18 Cu3 N15 C61 -17.7(3) . . . . ?
O4 Cu3 N15 C61 29.7(8) . . . . ?
O3 Cu3 N15 C69 -75.6(3) . . . . ?
N20 Cu3 N15 C69 4.3(2) . . . . ?
N16 Cu3 N15 C69 -152.5(3) . . . . ?
N18 Cu3 N15 C69 103.3(3) . . . . ?
O4 Cu3 N15 C69 150.7(6) . . . . ?
O3 Cu3 N16 C54 -111.7(3) . . . . ?
N20 Cu3 N16 C54 -17.5(4) . . . . ?
N18 Cu3 N16 C54 97.1(3) . . . . ?
N15 Cu3 N16 C54 24.0(3) . . . . ?
O4 Cu3 N16 C54 -164.0(3) . . . . ?
O3 Cu3 N16 C55 46.1(4) . . . . ?
N20 Cu3 N16 C55 140.3(3) . . . . ?
N18 Cu3 N16 C55 -105.1(4) . . . . ?
N15 Cu3 N16 C55 -178.2(4) . . . . ?
O4 Cu3 N16 C55 -6.2(4) . . . . ?
O3 Cu3 N18 C62 -179.2(3) . . . . ?
N20 Cu3 N18 C62 78.0(3) . . . . ?
N16 Cu3 N18 C62 -70.1(3) . . . . ?
N15 Cu3 N18 C62 2.4(3) . . . . ?
O4 Cu3 N18 C62 -170.6(3) . . . . ?
O3 Cu3 N18 C63 16.4(6) . . . . ?
N20 Cu3 N18 C63 -86.5(4) . . . . ?
N16 Cu3 N18 C63 125.5(4) . . . . ?
N15 Cu3 N18 C63 -162.1(4) . . . . ?
O4 Cu3 N18 C63 24.9(4) . . . . ?
O3 Cu3 N20 C70 127.7(3) . . . . ?
N16 Cu3 N20 C70 33.8(4) . . . . ?
N18 Cu3 N20 C70 -82.1(3) . . . . ?
N15 Cu3 N20 C70 -7.4(2) . . . . ?
O4 Cu3 N20 C70 178.2(2) . . . . ?
O3 Cu3 N20 C71 -36.5(3) . . . . ?
N16 Cu3 N20 C71 -130.5(3) . . . . ?
N18 Cu3 N20 C71 113.6(3) . . . . ?
N15 Cu3 N20 C71 -171.7(3) . . . . ?
O4 Cu3 N20 C71 13.9(3) . . . . ?
C17 N1 C1 C2 147.1(3) . . . . ?
C9 N1 C1 C2 -77.1(3) . . . . ?
C3 N2 C2 N3 1.1(4) . . . . ?
Cu1 N2 C2 N3 163.1(2) . . . . ?
C3 N2 C2 C1 -175.1(3) . . . . ?
Cu1 N2 C2 C1 -13.1(4) . . . . ?
C8 N3 C2 N2 -1.6(4) . . . . ?
C8 N3 C2 C1 174.7(3) . . . . ?
N1 C1 C2 N2 -20.6(5) . . . . ?
N1 C1 C2 N3 163.6(3) . . . . ?
C2 N2 C3 C4 176.1(4) . . . . ?
Cu1 N2 C3 C4 18.6(5) . . . . ?
C2 N2 C3 C8 -0.2(4) . . . . ?
Cu1 N2 C3 C8 -157.7(2) . . . . ?
N2 C3 C4 C5 -176.3(3) . . . . ?
C8 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C5 C6 C7 C8 0.7(6) . . . . ?
C2 N3 C8 C7 -177.1(4) . . . . ?
C2 N3 C8 C3 1.3(4) . . . . ?
C6 C7 C8 N3 177.0(4) . . . . ?
C6 C7 C8 C3 -1.3(6) . . . . ?
C4 C3 C8 N3 -177.5(3) . . . . ?
N2 C3 C8 N3 -0.7(4) . . . . ?
C4 C3 C8 C7 1.2(5) . . . . ?
N2 C3 C8 C7 177.9(3) . . . . ?
C1 N1 C9 C10 128.3(3) . . . . ?
C17 N1 C9 C10 -95.7(3) . . . . ?
C11 N4 C10 N5 -0.9(4) . . . . ?
Cu1 N4 C10 N5 174.4(2) . . . . ?
C11 N4 C10 C9 179.0(3) . . . . ?
Cu1 N4 C10 C9 -5.7(5) . . . . ?
C16 N5 C10 N4 0.0(4) . . . . ?
C16 N5 C10 C9 -179.9(3) . . . . ?
N1 C9 C10 N4 -13.3(5) . . . . ?
N1 C9 C10 N5 166.6(3) . . . . ?
C10 N4 C11 C12 -177.8(4) . . . . ?
Cu1 N4 C11 C12 7.6(5) . . . . ?
C10 N4 C11 C16 1.3(4) . . . . ?
Cu1 N4 C11 C16 -173.3(2) . . . . ?
C16 C11 C12 C13 0.8(5) . . . . ?
N4 C11 C12 C13 179.8(3) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C10 N5 C16 C11 0.8(4) . . . . ?
C10 N5 C16 C15 -179.8(4) . . . . ?
C12 C11 C16 N5 177.9(3) . . . . ?
N4 C11 C16 N5 -1.3(4) . . . . ?
C12 C11 C16 C15 -1.6(5) . . . . ?
N4 C11 C16 C15 179.2(3) . . . . ?
C14 C15 C16 N5 -177.9(4) . . . . ?
C14 C15 C16 C11 1.5(6) . . . . ?
C1 N1 C17 C18 -111.4(3) . . . . ?
C9 N1 C17 C18 113.8(3) . . . . ?
C19 N6 C18 N7 -0.5(4) . . . . ?
Cu1 N6 C18 N7 -169.7(2) . . . . ?
C19 N6 C18 C17 179.5(3) . . . . ?
Cu1 N6 C18 C17 10.3(4) . . . . ?
C24 N7 C18 N6 1.5(4) . . . . ?
C25 N7 C18 N6 174.9(3) . . . . ?
C24 N7 C18 C17 -178.4(3) . . . . ?
C25 N7 C18 C17 -5.1(5) . . . . ?
N1 C17 C18 N6 -5.3(5) . . . . ?
N1 C17 C18 N7 174.7(3) . . . . ?
C18 N6 C19 C20 -179.1(3) . . . . ?
Cu1 N6 C19 C20 -11.8(5) . . . . ?
C18 N6 C19 C24 -0.7(4) . . . . ?
Cu1 N6 C19 C24 166.7(2) . . . . ?
N6 C19 C20 C21 175.6(3) . . . . ?
C24 C19 C20 C21 -2.7(5) . . . . ?
C19 C20 C21 C22 1.1(5) . . . . ?
C20 C21 C22 C23 0.7(6) . . . . ?
C21 C22 C23 C24 -0.9(6) . . . . ?
C22 C23 C24 C19 -0.6(5) . . . . ?
C22 C23 C24 N7 -177.6(3) . . . . ?
C20 C19 C24 C23 2.5(5) . . . . ?
N6 C19 C24 C23 -176.1(3) . . . . ?
C20 C19 C24 N7 -179.8(3) . . . . ?
N6 C19 C24 N7 1.6(3) . . . . ?
C18 N7 C24 C23 175.5(4) . . . . ?
C25 N7 C24 C23 2.0(6) . . . . ?
C18 N7 C24 C19 -1.9(3) . . . . ?
C25 N7 C24 C19 -175.4(3) . . . . ?
C18 N7 C25 C26 -80.9(4) . . . . ?
C24 N7 C25 C26 91.3(4) . . . . ?
N7 C25 C26 O2 -170.0(3) . . . . ?
N7 C25 C26 O1 10.8(5) . . . . ?
C43 N8 C27 C28 143.3(3) . . . . ?
C35 N8 C27 C28 -82.3(4) . . . . ?
C29 N9 C28 N10 -0.3(4) . . . . ?
Cu2 N9 C28 N10 158.5(3) . . . . ?
C29 N9 C28 C27 -177.2(3) . . . . ?
Cu2 N9 C28 C27 -18.4(5) . . . . ?
C34 N10 C28 N9 0.0(4) . . . . ?
C34 N10 C28 C27 177.0(4) . . . . ?
N8 C27 C28 N9 -13.8(5) . . . . ?
N8 C27 C28 N10 169.6(3) . . . . ?
C28 N9 C29 C30 -177.9(4) . . . . ?
Cu2 N9 C29 C30 28.3(6) . . . . ?
C28 N9 C29 C34 0.4(4) . . . . ?
Cu2 N9 C29 C34 -153.4(3) . . . . ?
N9 C29 C30 C31 -178.5(4) . . . . ?
C34 C29 C30 C31 3.4(6) . . . . ?
C29 C30 C31 C32 -0.3(7) . . . . ?
C30 C31 C32 C33 -1.7(8) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
C28 N10 C34 C33 -176.5(4) . . . . ?
C28 N10 C34 C29 0.3(4) . . . . ?
C32 C33 C34 N10 179.0(4) . . . . ?
C32 C33 C34 C29 2.7(6) . . . . ?
C30 C29 C34 N10 178.1(3) . . . . ?
N9 C29 C34 N10 -0.4(4) . . . . ?
C30 C29 C34 C33 -4.7(6) . . . . ?
N9 C29 C34 C33 176.8(4) . . . . ?
C27 N8 C35 C36 133.5(4) . . . . ?
C43 N8 C35 C36 -91.3(4) . . . . ?
C37 N11 C36 N12 0.4(4) . . . . ?
Cu2 N11 C36 N12 -174.8(2) . . . . ?
C37 N11 C36 C35 -175.1(4) . . . . ?
Cu2 N11 C36 C35 9.6(5) . . . . ?
C42 N12 C36 N11 -0.6(4) . . . . ?
C42 N12 C36 C35 174.8(4) . . . . ?
N8 C35 C36 N11 -24.7(6) . . . . ?
N8 C35 C36 N12 160.4(4) . . . . ?
C36 N11 C37 C38 178.7(4) . . . . ?
Cu2 N11 C37 C38 -6.9(6) . . . . ?
C36 N11 C37 C42 0.0(4) . . . . ?
Cu2 N11 C37 C42 174.4(3) . . . . ?
N11 C37 C38 C39 -178.3(4) . . . . ?
C42 C37 C38 C39 0.3(6) . . . . ?
C37 C38 C39 C40 0.4(6) . . . . ?
C38 C39 C40 C41 -1.2(7) . . . . ?
C39 C40 C41 C42 1.2(6) . . . . ?
C36 N12 C42 C41 -178.1(4) . . . . ?
C36 N12 C42 C37 0.6(4) . . . . ?
C40 C41 C42 N12 178.1(4) . . . . ?
C40 C41 C42 C37 -0.5(6) . . . . ?
C38 C37 C42 N12 -179.2(3) . . . . ?
N11 C37 C42 N12 -0.3(4) . . . . ?
C38 C37 C42 C41 -0.3(6) . . . . ?
N11 C37 C42 C41 178.5(3) . . . . ?
C27 N8 C43 C44 -114.0(4) . . . . ?
C35 N8 C43 C44 111.1(4) . . . . ?
C45 N13 C44 N14 -1.6(4) . . . . ?
Cu2 N13 C44 N14 -171.4(2) . . . . ?
C45 N13 C44 C43 177.3(4) . . . . ?
Cu2 N13 C44 C43 7.5(5) . . . . ?
C50 N14 C44 N13 2.6(4) . . . . ?
C51 N14 C44 N13 178.0(3) . . . . ?
C50 N14 C44 C43 -176.3(3) . . . . ?
C51 N14 C44 C43 -0.9(6) . . . . ?
N8 C43 C44 N13 -2.4(6) . . . . ?
N8 C43 C44 N14 176.4(3) . . . . ?
C44 N13 C45 C46 -179.7(4) . . . . ?
Cu2 N13 C45 C46 -12.2(6) . . . . ?
C44 N13 C45 C50 0.0(4) . . . . ?
Cu2 N13 C45 C50 167.5(2) . . . . ?
C50 C45 C46 C47 -3.4(5) . . . . ?
N13 C45 C46 C47 176.2(3) . . . . ?
C45 C46 C47 C48 0.7(5) . . . . ?
C46 C47 C48 C49 2.3(6) . . . . ?
C47 C48 C49 C50 -2.3(5) . . . . ?
C48 C49 C50 C45 -0.5(5) . . . . ?
C48 C49 C50 N14 -177.7(4) . . . . ?
C46 C45 C50 C49 3.4(5) . . . . ?
N13 C45 C50 C49 -176.3(3) . . . . ?
C46 C45 C50 N14 -178.7(3) . . . . ?
N13 C45 C50 N14 1.6(4) . . . . ?
C44 N14 C50 C49 175.1(4) . . . . ?
C51 N14 C50 C49 -0.3(6) . . . . ?
C44 N14 C50 C45 -2.5(4) . . . . ?
C51 N14 C50 C45 -177.9(3) . . . . ?
C44 N14 C51 C52 -78.9(5) . . . . ?
C50 N14 C51 C52 95.6(5) . . . . ?
N14 C51 C52 O4 -173.1(4) . . . . ?
N14 C51 C52 O3 6.7(6) . . . . ?
C61 N15 C53 C54 -79.4(4) . . . . ?
C69 N15 C53 C54 148.1(3) . . . . ?
Cu3 N15 C53 C54 32.7(4) . . . . ?
C55 N16 C54 N17 0.6(4) . . . . ?
Cu3 N16 C54 N17 164.7(3) . . . . ?
C55 N16 C54 C53 -177.1(4) . . . . ?
Cu3 N16 C54 C53 -12.9(5) . . . . ?
C60 N17 C54 N16 -1.1(5) . . . . ?
C60 N17 C54 C53 176.5(4) . . . . ?
N15 C53 C54 N16 -19.1(5) . . . . ?
N15 C53 C54 N17 163.5(4) . . . . ?
C54 N16 C55 C56 -178.8(5) . . . . ?
Cu3 N16 C55 C56 21.7(7) . . . . ?
C54 N16 C55 C60 0.1(4) . . . . ?
Cu3 N16 C55 C60 -159.4(3) . . . . ?
N16 C55 C56 C57 179.9(5) . . . . ?
C60 C55 C56 C57 1.0(7) . . . . ?
C55 C56 C57 C58 -0.4(9) . . . . ?
C56 C57 C58 C59 -0.5(9) . . . . ?
C57 C58 C59 C60 0.6(8) . . . . ?
C54 N17 C60 C59 -179.8(5) . . . . ?
C54 N17 C60 C55 1.1(4) . . . . ?
C58 C59 C60 N17 -179.0(5) . . . . ?
C58 C59 C60 C55 0.0(7) . . . . ?
C56 C55 C60 N17 178.4(4) . . . . ?
N16 C55 C60 N17 -0.7(4) . . . . ?
C56 C55 C60 C59 -0.9(7) . . . . ?
N16 C55 C60 C59 -179.9(4) . . . . ?
C53 N15 C61 C62 137.6(4) . . . . ?
C69 N15 C61 C62 -89.3(4) . . . . ?
Cu3 N15 C61 C62 27.3(4) . . . . ?
C63 N18 C62 N19 -1.0(5) . . . . ?
Cu3 N18 C62 N19 -169.3(3) . . . . ?
C63 N18 C62 C61 -176.8(4) . . . . ?
Cu3 N18 C62 C61 14.9(6) . . . . ?
C68 N19 C62 N18 1.0(5) . . . . ?
C68 N19 C62 C61 176.7(4) . . . . ?
N15 C61 C62 N18 -31.3(6) . . . . ?
N15 C61 C62 N19 153.4(4) . . . . ?
C62 N18 C63 C68 0.5(5) . . . . ?
Cu3 N18 C63 C68 166.4(3) . . . . ?
C62 N18 C63 C64 -178.0(5) . . . . ?
Cu3 N18 C63 C64 -12.1(7) . . . . ?
C68 C63 C64 C65 0.7(7) . . . . ?
N18 C63 C64 C65 179.1(5) . . . . ?
C63 C64 C65 C66 -1.4(8) . . . . ?
C64 C65 C66 C67 1.4(10) . . . . ?
C65 C66 C67 C68 -0.6(9) . . . . ?
C62 N19 C68 C63 -0.6(5) . . . . ?
C62 N19 C68 C67 177.9(5) . . . . ?
C64 C63 C68 N19 178.8(4) . . . . ?
N18 C63 C68 N19 0.1(5) . . . . ?
C64 C63 C68 C67 0.0(7) . . . . ?
N18 C63 C68 C67 -178.7(4) . . . . ?
C66 C67 C68 N19 -178.5(5) . . . . ?
C66 C67 C68 C63 -0.1(8) . . . . ?
C53 N15 C69 C70 -113.2(4) . . . . ?
C61 N15 C69 C70 114.4(4) . . . . ?
Cu3 N15 C69 C70 -0.9(4) . . . . ?
C71 N20 C70 N21 -0.6(4) . . . . ?
Cu3 N20 C70 N21 -169.0(2) . . . . ?
C71 N20 C70 C69 178.9(3) . . . . ?
Cu3 N20 C70 C69 10.4(5) . . . . ?
C76 N21 C70 N20 0.9(4) . . . . ?
C77 N21 C70 N20 175.7(3) . . . . ?
C76 N21 C70 C69 -178.6(3) . . . . ?
C77 N21 C70 C69 -3.7(5) . . . . ?
N15 C69 C70 N20 -5.5(5) . . . . ?
N15 C69 C70 N21 173.8(3) . . . . ?
C70 N20 C71 C76 0.1(4) . . . . ?
Cu3 N20 C71 C76 165.8(2) . . . . ?
C70 N20 C71 C72 179.5(4) . . . . ?
Cu3 N20 C71 C72 -14.7(6) . . . . ?
C76 C71 C72 C73 -1.6(5) . . . . ?
N20 C71 C72 C73 179.0(3) . . . . ?
C71 C72 C73 C74 0.4(6) . . . . ?
C72 C73 C74 C75 0.1(6) . . . . ?
C73 C74 C75 C76 0.5(6) . . . . ?
C74 C75 C76 C71 -1.8(5) . . . . ?
C74 C75 C76 N21 -179.9(3) . . . . ?
N20 C71 C76 C75 -178.1(3) . . . . ?
C72 C71 C76 C75 2.4(5) . . . . ?
N20 C71 C76 N21 0.4(4) . . . . ?
C72 C71 C76 N21 -179.1(3) . . . . ?
C70 N21 C76 C75 177.6(4) . . . . ?
C77 N21 C76 C75 2.7(6) . . . . ?
C70 N21 C76 C71 -0.8(4) . . . . ?
C77 N21 C76 C71 -175.7(3) . . . . ?
C70 N21 C77 C78 -80.1(4) . . . . ?
C76 N21 C77 C78 93.8(4) . . . . ?
N21 C77 C78 O6 -167.4(3) . . . . ?
N21 C77 C78 O5 14.8(5) . . . . ?
O2 C26 O1 Cu2 -2.7(4) . . . . ?
C25 C26 O1 Cu2 176.4(3) . . . . ?
N13 Cu2 O1 C26 118.0(2) . . . . ?
N11 Cu2 O1 C26 11.6(4) . . . . ?
N9 Cu2 O1 C26 -98.7(2) . . . . ?
O2 Cu2 O1 C26 1.3(2) . . . . ?
O1 C26 O2 Cu2 2.1(3) . . . . ?
C25 C26 O2 Cu2 -177.0(3) . . . . ?
N13 Cu2 O2 C26 -77.0(2) . . . . ?
N11 Cu2 O2 C26 -176.3(2) . . . . ?
N9 Cu2 O2 C26 83.3(2) . . . . ?
O1 Cu2 O2 C26 -1.3(2) . . . . ?
O4 C52 O3 Cu3 -0.1(6) . . . . ?
C51 C52 O3 Cu3 -179.8(3) . . . . ?
N20 Cu3 O3 C52 114.7(3) . . . . ?
N16 Cu3 O3 C52 -100.7(3) . . . . ?
N18 Cu3 O3 C52 10.7(4) . . . . ?
N15 Cu3 O3 C52 -171.4(3) . . . . ?
O4 Cu3 O3 C52 0.0(3) . . . . ?
O3 C52 O4 Cu3 0.1(4) . . . . ?
C51 C52 O4 Cu3 179.8(4) . . . . ?
O3 Cu3 O4 C52 0.0(3) . . . . ?
N20 Cu3 O4 C52 -75.8(3) . . . . ?
N16 Cu3 O4 C52 84.2(3) . . . . ?
N18 Cu3 O4 C52 -174.5(3) . . . . ?
N15 Cu3 O4 C52 139.3(6) . . . . ?
O6 C78 O5 Cu1 -4.1(4) . . . . ?
C77 C78 O5 Cu1 173.6(3) . . . . ?
N6 Cu1 O5 C78 112.8(2) . . . . ?
N4 Cu1 O5 C78 2.8(4) . . . . ?
N2 Cu1 O5 C78 -103.8(2) . . . . ?
O6 Cu1 O5 C78 2.00(19) . . . . ?
O5 C78 O6 Cu1 3.3(3) . . . . ?
C77 C78 O6 Cu1 -174.4(3) . . . . ?
N6 Cu1 O6 C78 -82.4(2) . . . . ?
N4 Cu1 O6 C78 178.2(2) . . . . ?
O5 Cu1 O6 C78 -2.1(2) . . . . ?
N2 Cu1 O6 C78 77.8(2) . . . . ?
