# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

_publ_section_title              
;A metal-organic framework replete with ordered
donor-acceptor catenanes
;
_publ_contact_author_name        'Omar Yaghi'
_publ_contact_author_email       YAGHI@CHEM.UCLA.EDU
loop_
_publ_author_name
O.Yaghi
C.B.Knobler
'Qiaowei Li'
O.Miljaniae
J.F.Stoddart
;
Wenyu Zhang
;

# Attachment 'MOF-1011.cif'

data_MOF-1011
_database_code_depnum_ccdc_archive 'CCDC 746167'
#TrackingRef 'MOF-1011.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C164 H156 Cu2 N8 O30'
_chemical_formula_sum            'C164 H156 Cu2 N8 O30'
_chemical_formula_weight         2846.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   38.5784(10)
_cell_length_b                   13.5840(4)
_cell_length_c                   32.0739(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     16808.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    258(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.673
_cell_measurement_theta_max      44.770

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5976
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_T_max  0.381
_exptl_absorpt_process_details   'Sadabs (Bruker)'

_exptl_special_details           
;
A brown rod-shaped crystal (0.10 mm 0.05 mm 0.05 mm) of
MOF-1011 was placed in a 0.4 mm diameter borosilicate
capillary along with a small amount of mother liquor.
The capillary was flame sealed and mounted on a SMART
APEXII three circle diffractometer equipped with a CCD
area detector and operated at 1200 W power (40 kV, 30 mA)
to generate Cu radiation (1.5418 angstrom) while being
flash frozen to 258(2) K in a liquid N2 cooled stream
of nitrogen. Full hemispheres of data were collected
using the Bruker APEX2 software suite to carry out
overlapping phi and omega scans at two different
detector (2 theta) settings (2 theta = 28, 60 degree).
A total of 49428 reflections were collected, of which
12485 were unique and 8513 of these were greater than
2sigma(I). The range of theta was from 2.29 to 45.09
degree. Analysis of the data showed negligible decay
during collection. The structure was solved in the
orthorhombic Pca21 space group with Z = 4 using direct
methods. All atoms are refined isotropically with
hydrogen atoms generated as spheres riding the
coordinates of their parent atoms. Modeling the
Cu atoms anisotropically leads to non-positive
definite values for ellipsoids.

The data was collected at 258K rather than lower
temperature. For many extended framework structures,
we believe it is more reasonable to model against
data collected at elevated temperatures (258K,
rather than 100K to 173K), especially for crystals
mounted in a capillary with a small amount of solvents.
At cryogenic temperatures it was found that free solvent
in the crystal would freeze into non-ordered arrays
within the pore structure and the dataset did not improve.

;

_diffrn_ambient_temperature      258(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49428
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         45.09
_reflns_number_total             12485
_reflns_number_gt                8509
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex11'
_computing_cell_refinement       'Bruker Apex11'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The attempts made to model anions and solvent molecules did not succeed.
This difficulty lies in the raw data with higher resolution present but
weak (low intensity). A common strategy for improving X-ray data,
increasing the exposure time of the crystal to X-rays did not ameliorate
the quality of the high angle data in these cases, as minimal improvement
in the high angle data was achieved. Additionally, diffuse scattering from
the solvents in the void spaces within the crystal and solvents from the
capillary used to mount the crystal contributed to the background noise
and the 'washing out' of high angle data. High esds make it impossible
to determine accurate positions for anions and solvent molecules. Thus,
first two unidentified peaks within void spaces which could not be assigned
to any definite entity were modeled as isolated oxygen atoms O1S and O2S.
Including additional unidentified peaks as isolated oxygen atoms led to
unstable refinement.

Some atoms showed high Uiso before thermal constraints were applied.
Atoms with similar environment (for example, O108, O111, O114, O117,
O120 in the crown ethers) were set as the same temperature factor for
the refinement. After some mild thermal constraints, the Uiso of all
the atoms are below 0.37 in the MOF-1011.CIF. Considering the small crystal
size and the poor data, the structure was expected to have elevated
reliability factors. Some bond length and bond angles exceed
the normal range (for example, C53-O54 is 1.786 angstrom). These poor
lengths and angles are due to insufficient constraints and the
esds are also high.

Attempts at further refinement resulted in non positive definite
Cu1 and Cu2 ellipsoids; thus Cu1 and Cu2 were refined isotropically
in the updated CIF files. The first four Q peaks are very close to Cu
atoms, with distances to Cu atoms less than 0.71 angstrom. SHELX does
not suggest
splitting either of the Cu atom positions. It is possible that these
ellipsoids indicated that each copper atom occupies two positions,
each at partial occupancy; however, attempts to model them with partial
disorder did not succeed. The space group assignment was checked again,
and ADDSYMM does not suggest any higher symmetry space group. In the
asymmetric unit of MOF-1011, there are two sets of catenanes that are
not exactly the same as each other in the crystallographic view.
Although the Flack parameter is close to 0.5, we found that the crystal
does not have inversion twinning.

Possible anions in the structure are PF6- or NO3- or both. PF6- should
be easy to locate from the x-ray data if they are present, even with
some disorder. From the elemental analysis we conclude that the anions
in this structure are NO3- (three NO3- for every Cu atom). Nonetheless,
assignment and refinement of the extended structure of MOF-1011 gave
reasonable values for the more rigid parts, as judged by the resulting
bond and angle metrics which are chemically reasonable. Given the size
and contents of MOF-1011, with crown ethers, CBPQT4+ cyclophane, anions,
and guest molecules, the final refined structures have, expectedly,
elevated reliability factors in comparison with to those from small
molecule crystallography. Largest diff. peak in MOF-1011 is 5.366,
with the first four peaks close to Cu atoms.
The fifth Q diff. peak is 2.08.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(18)
_refine_ls_number_reflns         12485
_refine_ls_number_parameters     508
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.3152
_refine_ls_R_factor_gt           0.2901
_refine_ls_wR_factor_ref         0.6108
_refine_ls_wR_factor_gt          0.5911
_refine_ls_goodness_of_fit_ref   2.544
_refine_ls_restrained_S_all      2.699
_refine_ls_shift/su_max          0.570
_refine_ls_shift/su_mean         0.074

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 0.79421(11) 0.9851(3) 0.5656(2) 0.0473(15) Uiso 1 1 d . . .
Cu2 Cu 0.54430(12) 1.0006(3) 0.6118(3) 0.0512(16) Uiso 1 1 d . . .
O1 O 0.4475(7) 0.950(2) 1.0492(11) 0.116(10) Uiso 1 1 d . . .
O2 O 0.4522(7) 1.109(2) 1.0518(10) 0.127(10) Uiso 1 1 d D . .
C3 C 0.4451(13) 1.021(3) 1.0306(8) 0.121(19) Uiso 1 1 d D . .
C4 C 0.4590(6) 1.0161(16) 0.9836(6) 0.040(9) Uiso 1 1 d GD . .
C5 C 0.4807(6) 1.0896(14) 0.9687(7) 0.100(14) Uiso 1 1 d G . .
H5 H 0.4882 1.1396 0.9864 0.121 Uiso 1 1 calc R . .
C6 C 0.4914(5) 1.0885(14) 0.9273(7) 0.095(13) Uiso 1 1 d G . .
H6 H 0.5060 1.1378 0.9174 0.114 Uiso 1 1 calc R . .
C7 C 0.4804(5) 1.0139(15) 0.9009(6) 0.032(8) Uiso 1 1 d G . .
C8 C 0.4586(5) 0.9403(14) 0.9158(7) 0.060(10) Uiso 1 1 d G . .
H8 H 0.4512 0.8903 0.8981 0.072 Uiso 1 1 calc R . .
C9 C 0.4479(5) 0.9414(14) 0.9572(7) 0.109(15) Uiso 1 1 d G . .
H9 H 0.4334 0.8922 0.9672 0.131 Uiso 1 1 calc R . .
C10 C 0.4949(9) 1.001(2) 0.8589(12) 0.047(9) Uiso 1 1 d . . .
C11 C 0.5103(10) 1.013(2) 0.8250(14) 0.074(12) Uiso 1 1 d . . .
C12 C 0.5217(6) 0.9970(18) 0.7864(6) 0.071(12) Uiso 1 1 d G . .
C13 C 0.5574(6) 0.9998(18) 0.7807(7) 0.110(16) Uiso 1 1 d G . .
H13 H 0.5721 1.0019 0.8038 0.132 Uiso 1 1 calc R . .
C14 C 0.5713(4) 0.9993(15) 0.7407(8) 0.045(9) Uiso 1 1 d G . .
C15 C 0.5494(5) 0.9961(14) 0.7063(6) 0.050(10) Uiso 1 1 d G . .
C16 C 0.5137(5) 0.9933(14) 0.7119(6) 0.031(8) Uiso 1 1 d G . .
H16 H 0.4990 0.9912 0.6889 0.037 Uiso 1 1 calc R . .
C17 C 0.4998(4) 0.9938(15) 0.7520(7) 0.043(9) Uiso 1 1 d G . .
C18 C 0.5628(10) 0.997(2) 0.6701(12) 0.059(11) Uiso 1 1 d . . .
C19 C 0.5908(6) 1.0055(15) 0.6423(8) 0.010(6) Uiso 1 1 d . . .
C20 C 0.6229(4) 1.0258(14) 0.6221(6) 0.039(8) Uiso 1 1 d G . .
C21 C 0.6274(4) 1.0737(14) 0.5842(6) 0.039(8) Uiso 1 1 d G . .
H21 H 0.6089 1.1061 0.5718 0.047 Uiso 1 1 calc R . .
C22 C 0.6597(5) 1.0731(15) 0.5649(6) 0.100(13) Uiso 1 1 d G . .
H22 H 0.6627 1.1052 0.5395 0.120 Uiso 1 1 calc R . .
C23 C 0.6874(4) 1.0247(15) 0.5834(7) 0.055(10) Uiso 1 1 d GD . .
C24 C 0.6829(4) 0.9768(13) 0.6213(7) 0.031(8) Uiso 1 1 d G . .
H24 H 0.7015 0.9444 0.6337 0.038 Uiso 1 1 calc R . .
C25 C 0.6507(5) 0.9773(14) 0.6407(6) 0.068(11) Uiso 1 1 d G . .
H25 H 0.6477 0.9453 0.6661 0.082 Uiso 1 1 calc R . .
C26 C 0.7237(6) 1.0401(19) 0.5676(14) 0.106(14) Uiso 1 1 d D . .
O27 O 0.7330(6) 1.1170(18) 0.5461(8) 0.105(9) Uiso 1 1 d D . .
O28 O 0.7447(5) 0.9658(14) 0.5674(8) 0.063(6) Uiso 1 1 d D . .
O29 O 0.6071(4) 1.0037(11) 0.7345(6) 0.026(5) Uiso 1 1 d . . .
C30 C 0.6320(16) 1.030(4) 0.768(2) 0.166(6) Uiso 1 1 d . . .
H30A H 0.6248 1.0929 0.7793 0.200 Uiso 1 1 calc R . .
H30B H 0.6298 0.9817 0.7898 0.200 Uiso 1 1 calc R . .
C31 C 0.6651(17) 1.037(4) 0.759(2) 0.166(6) Uiso 1 1 d . . .
H31A H 0.6733 0.9752 0.7473 0.200 Uiso 1 1 calc R . .
H31B H 0.6783 1.0519 0.7835 0.200 Uiso 1 1 calc R . .
O32 O 0.6705(7) 1.123(2) 0.7247(9) 0.103(9) Uiso 1 1 d . . .
C33 C 0.7045(15) 1.126(4) 0.7080(17) 0.166(6) Uiso 1 1 d D . .
H33A H 0.7103 1.0643 0.6946 0.200 Uiso 1 1 calc R . .
H33B H 0.7214 1.1396 0.7297 0.200 Uiso 1 1 calc R . .
C34 C 0.7037(15) 1.208(3) 0.6767(16) 0.166(6) Uiso 1 1 d D . .
H34A H 0.7263 1.2144 0.6637 0.200 Uiso 1 1 calc R . .
H34B H 0.6870 1.1931 0.6551 0.200 Uiso 1 1 calc R . .
O35 O 0.6949(7) 1.298(2) 0.6956(9) 0.112(9) Uiso 1 1 d D . .
C36 C 0.7150(7) 1.348(2) 0.7177(12) 0.166(6) Uiso 1 1 d D . .
H36A H 0.7337 1.3663 0.6991 0.200 Uiso 1 1 calc R . .
H36B H 0.7249 1.3005 0.7370 0.200 Uiso 1 1 calc R . .
C37 C 0.7085(7) 1.438(2) 0.7436(12) 0.166(6) Uiso 1 1 d RD . .
H37A H 0.7126 1.4166 0.7721 0.200 Uiso 1 1 d R . .
H37B H 0.7275 1.4817 0.7368 0.200 Uiso 1 1 d R . .
O38 O 0.6733(7) 1.4401(19) 0.7541(10) 0.123(10) Uiso 1 1 d D . .
C39 C 0.6544(10) 1.522(3) 0.767(2) 0.166(6) Uiso 1 1 d D . .
H39A H 0.6552 1.5712 0.7452 0.200 Uiso 1 1 calc R . .
H39B H 0.6661 1.5501 0.7913 0.200 Uiso 1 1 calc R . .
C40 C 0.6171(10) 1.506(4) 0.7787(13) 0.166(6) Uiso 1 1 d D . .
H40A H 0.6128 1.4428 0.7917 0.200 Uiso 1 1 calc R . .
H40B H 0.6073 1.5590 0.7953 0.200 Uiso 1 1 calc R . .
O41 O 0.6072(9) 1.510(2) 0.7367(13) 0.131(12) Uiso 1 1 d D . .
C42 C 0.5644(6) 1.499(2) 0.7325(14) 0.126(18) Uiso 1 1 d G . .
C43 C 0.5451(9) 1.497(2) 0.6960(11) 0.122(9) Uiso 1 1 d G . .
H43 H 0.5562 1.4992 0.6702 0.147 Uiso 1 1 calc R . .
C44 C 0.5091(9) 1.491(2) 0.6979(10) 0.122(9) Uiso 1 1 d G . .
H44 H 0.4962 1.4897 0.6734 0.147 Uiso 1 1 calc R . .
C45 C 0.4925(6) 1.488(2) 0.7363(13) 0.094(14) Uiso 1 1 d GD . .
C46 C 0.5119(9) 1.490(2) 0.7729(10) 0.122(9) Uiso 1 1 d G . .
H46 H 0.5008 1.4881 0.7986 0.147 Uiso 1 1 calc R . .
C47 C 0.5478(9) 1.496(2) 0.7710(11) 0.122(9) Uiso 1 1 d G . .
H47 H 0.5608 1.4977 0.7954 0.147 Uiso 1 1 calc R . .
O48 O 0.4514(6) 1.494(4) 0.7428(19) 0.322(15) Uiso 1 1 d D . .
C49 C 0.4338(6) 1.418(2) 0.7220(12) 0.166(6) Uiso 1 1 d D . .
H49A H 0.4344 1.3604 0.7398 0.200 Uiso 1 1 calc R . .
H49B H 0.4470 1.4022 0.6972 0.200 Uiso 1 1 calc R . .
C50 C 0.3968(6) 1.433(2) 0.7089(11) 0.166(6) Uiso 1 1 d D . .
H50A H 0.3932 1.5037 0.7060 0.200 Uiso 1 1 calc R . .
H50B H 0.3941 1.4047 0.6814 0.200 Uiso 1 1 calc R . .
O51 O 0.3703(6) 1.396(2) 0.7341(11) 0.322(15) Uiso 1 1 d RD . .
C52 C 0.3617(10) 1.296(2) 0.7389(14) 0.166(6) Uiso 1 1 d D . .
H52A H 0.3695 1.2638 0.7137 0.200 Uiso 1 1 calc R . .
H52B H 0.3366 1.2935 0.7384 0.200 Uiso 1 1 calc R . .
C53 C 0.3721(14) 1.236(2) 0.7721(10) 0.166(6) Uiso 1 1 d D . .
H53A H 0.3595 1.2544 0.7971 0.200 Uiso 1 1 calc R . .
H53B H 0.3966 1.2460 0.7774 0.200 Uiso 1 1 calc R . .
O54 O 0.3653(17) 1.1210(19) 0.7622(11) 0.322(15) Uiso 1 1 d D A .
C55 C 0.3614(9) 1.1043(19) 0.7191(11) 0.166(6) Uiso 1 1 d D . .
H55A H 0.3813 1.1283 0.7037 0.200 Uiso 1 1 calc R A 1
H55B H 0.3406 1.1355 0.7085 0.200 Uiso 1 1 calc R A 1
C56 C 0.3583(9) 0.9733(19) 0.7165(11) 0.166(6) Uiso 1 1 d RD A 1
H56A H 0.3444 0.9475 0.7392 0.200 Uiso 1 1 d R A 1
H56B H 0.3484 0.9522 0.6902 0.200 Uiso 1 1 d R A 1
O57 O 0.3924(10) 0.945(2) 0.727(2) 0.322(15) Uiso 1 1 d D . .
C58 C 0.4149(10) 1.002(4) 0.7518(17) 0.166(6) Uiso 1 1 d D A .
H58A H 0.4192 0.9748 0.7793 0.200 Uiso 1 1 calc R . .
H58B H 0.4081 1.0706 0.7537 0.200 Uiso 1 1 calc R . .
C59 C 0.4439(15) 0.984(4) 0.7216(19) 0.166(6) Uiso 1 1 d D . .
H59A H 0.4411 0.9255 0.7047 0.200 Uiso 1 1 calc R A .
H59B H 0.4501 1.0408 0.7048 0.200 Uiso 1 1 calc R . .
O60 O 0.4660(19) 0.970(5) 0.760(2) 0.322(15) Uiso 1 1 d D A .
O61 O 0.9818(7) 0.878(2) 0.6311(9) 0.107(9) Uiso 1 1 d . . .
O62 O 0.9948(6) 1.0223(14) 0.6076(7) 0.056(6) Uiso 1 1 d . . .
C63 C 0.9741(6) 0.962(3) 0.6123(13) 0.085(13) Uiso 1 1 d D . .
C64 C 0.9383(4) 0.9671(15) 0.5937(7) 0.053(9) Uiso 1 1 d GD . .
C65 C 0.9098(5) 0.9282(14) 0.6144(5) 0.051(9) Uiso 1 1 d G . .
H65 H 0.9128 0.8949 0.6395 0.061 Uiso 1 1 calc R . .
C66 C 0.8768(4) 0.9392(14) 0.5977(6) 0.061(10) Uiso 1 1 d G . .
H66 H 0.8577 0.9132 0.6115 0.073 Uiso 1 1 calc R . .
C67 C 0.8723(4) 0.9890(13) 0.5602(6) 0.030(8) Uiso 1 1 d G . .
C68 C 0.9009(5) 1.0279(13) 0.5395(6) 0.052(9) Uiso 1 1 d G . .
H68 H 0.8979 1.0612 0.5144 0.063 Uiso 1 1 calc R . .
C69 C 0.9339(4) 1.0169(15) 0.5563(7) 0.079(12) Uiso 1 1 d G . .
H69 H 0.9530 1.0429 0.5424 0.095 Uiso 1 1 calc R . .
C70 C 0.8365(7) 0.9826(17) 0.5480(9) 0.024(7) Uiso 1 1 d . . .
C71 C 0.8178(6) 0.9923(14) 0.5143(8) 0.005(6) Uiso 1 1 d . . .
C72 C 0.8019(4) 0.9954(11) 0.4694(5) 0.007(6) Uiso 1 1 d G . .
C73 C 0.8224(3) 0.9935(11) 0.4338(6) 0.033(8) Uiso 1 1 d G . .
C74 C 0.8070(4) 0.9936(11) 0.3946(5) 0.013(6) Uiso 1 1 d G . .
H74 H 0.8207 0.9923 0.3708 0.016 Uiso 1 1 calc R . .
C75 C 0.7711(4) 0.9954(12) 0.3910(5) 0.018(7) Uiso 1 1 d G . .
C76 C 0.7506(3) 0.9973(11) 0.4266(6) 0.021(8) Uiso 1 1 d G . .
C77 C 0.7660(4) 0.9972(11) 0.4658(5) 0.027(8) Uiso 1 1 d G . .
H77 H 0.7522 0.9985 0.4897 0.033 Uiso 1 1 calc R . .
C78 C 0.7539(6) 0.9883(13) 0.3504(8) 0.000(6) Uiso 1 1 d . . .
C79 C 0.7437(8) 0.9822(19) 0.3158(11) 0.040(8) Uiso 1 1 d . . .
C80 C 0.7282(10) 1.004(3) 0.2679(8) 0.161(10) Uiso 1 1 d G B .
C81 C 0.7378(8) 0.922(2) 0.2444(12) 0.161(10) Uiso 1 1 d G . .
H81 H 0.7487 0.8691 0.2571 0.193 Uiso 1 1 calc R . .
C82 C 0.7310(9) 0.920(2) 0.2018(12) 0.161(10) Uiso 1 1 d G B .
H82 H 0.7374 0.8654 0.1861 0.193 Uiso 1 1 calc R . .
C83 C 0.7146(10) 0.999(3) 0.1828(8) 0.161(10) Uiso 1 1 d GD . .
C84 C 0.7050(8) 1.081(2) 0.2063(14) 0.161(10) Uiso 1 1 d G B 2
H84 H 0.6941 1.1338 0.1936 0.193 Uiso 1 1 calc R . .
C85 C 0.7118(9) 1.083(2) 0.2488(13) 0.161(10) Uiso 1 1 d G . .
H85 H 0.7054 1.1375 0.2646 0.193 Uiso 1 1 calc R B 2
C86 C 0.7026(7) 1.010(2) 0.1347(8) 0.026(8) Uiso 1 1 d D . .
O87 O 0.6981(11) 1.098(3) 0.1350(13) 0.179(16) Uiso 1 1 d . . .
O88 O 0.7039(5) 0.9468(18) 0.1282(7) 0.060(7) Uiso 1 1 d . . .
O89 O 0.7164(4) 1.0012(9) 0.4179(5) 0.004(4) Uiso 1 1 d . . .
C90 C 0.6921(8) 1.0024(19) 0.4503(10) 0.039(8) Uiso 1 1 d . . .
H90A H 0.6937 1.0647 0.4649 0.046 Uiso 1 1 calc R . .
H90B H 0.6977 0.9505 0.4700 0.046 Uiso 1 1 calc R . .
C91 C 0.6563(8) 0.9888(18) 0.4359(10) 0.050(9) Uiso 1 1 d D . .
H91A H 0.6407 0.9881 0.4596 0.059 Uiso 1 1 calc R . .
H91B H 0.6497 1.0429 0.4178 0.059 Uiso 1 1 calc R . .
O92 O 0.6539(6) 0.8994(15) 0.4141(7) 0.081(7) Uiso 1 1 d D . .
C93 C 0.6204(11) 0.874(7) 0.401(3) 0.24(4) Uiso 1 1 d D . .
H93A H 0.6215 0.8501 0.3724 0.291 Uiso 1 1 calc R . .
H93B H 0.6058 0.9317 0.4014 0.291 Uiso 1 1 calc R . .
C94 C 0.6062(17) 0.803(4) 0.4255(18) 0.19(3) Uiso 1 1 d D . .
H94A H 0.5827 0.7954 0.4155 0.229 Uiso 1 1 calc R . .
H94B H 0.6043 0.8328 0.4529 0.229 Uiso 1 1 calc R . .
O95 O 0.6188(9) 0.702(3) 0.4330(11) 0.157(13) Uiso 1 1 d D . .
C96 C 0.6076(16) 0.648(4) 0.4677(17) 0.21(3) Uiso 1 1 d D . .
H96A H 0.5825 0.6521 0.4684 0.256 Uiso 1 1 calc R . .
H96B H 0.6160 0.6820 0.4924 0.256 Uiso 1 1 calc R . .
C97 C 0.6172(10) 0.541(4) 0.472(2) 0.18(3) Uiso 1 1 d D . .
H97A H 0.6035 0.5085 0.4934 0.215 Uiso 1 1 calc R . .
H97B H 0.6155 0.5060 0.4461 0.215 Uiso 1 1 calc R . .
O98 O 0.6517(9) 0.556(2) 0.4848(10) 0.121(10) Uiso 1 1 d D . .
C99 C 0.6555(9) 0.455(2) 0.4924(15) 0.096(14) Uiso 1 1 d D . .
H99A H 0.6480 0.4110 0.4703 0.115 Uiso 1 1 calc R . .
H99B H 0.6489 0.4322 0.5200 0.115 Uiso 1 1 calc R . .
C100 C 0.6914(11) 0.496(5) 0.4884(18) 0.21(3) Uiso 1 1 d D . .
H10L H 0.6880 0.5649 0.4952 0.251 Uiso 1 1 calc R . .
H10M H 0.7031 0.4684 0.5125 0.251 Uiso 1 1 calc R . .
O101 O 0.7182(7) 0.5002(16) 0.4587(9) 0.088(8) Uiso 1 1 d D . .
C102 C 0.7509(4) 0.4943(15) 0.4607(9) 0.064(10) Uiso 1 1 d G . .
C103 C 0.7620(7) 0.4927(17) 0.4195(7) 0.070(11) Uiso 1 1 d G . .
H103 H 0.7459 0.4935 0.3979 0.084 Uiso 1 1 calc R . .
C104 C 0.7973(7) 0.4898(18) 0.4105(7) 0.106(16) Uiso 1 1 d G . .
H104 H 0.8047 0.4886 0.3830 0.127 Uiso 1 1 calc R . .
C105 C 0.8213(5) 0.4885(17) 0.4428(9) 0.078(12) Uiso 1 1 d G . .
C106 C 0.8102(5) 0.4902(15) 0.4840(8) 0.069(11) Uiso 1 1 d G . .
H106 H 0.8263 0.4893 0.5055 0.083 Uiso 1 1 calc R . .
C107 C 0.7749(6) 0.4931(15) 0.4929(7) 0.051(9) Uiso 1 1 d G . .
H107 H 0.7675 0.4942 0.5205 0.062 Uiso 1 1 calc R . .
O108 O 0.8559(8) 0.4851(19) 0.4455(11) 0.110(4) Uiso 1 1 d . . .
C109 C 0.8706(12) 0.477(3) 0.4061(15) 0.098(5) Uiso 1 1 d . . .
H10N H 0.8606 0.4211 0.3918 0.118 Uiso 1 1 calc R . .
H10O H 0.8649 0.5358 0.3901 0.118 Uiso 1 1 calc R . .
C110 C 0.9023(12) 0.468(3) 0.4074(15) 0.098(5) Uiso 1 1 d . . .
H11L H 0.9108 0.4537 0.3796 0.118 Uiso 1 1 calc R . .
H11M H 0.9079 0.4121 0.4250 0.118 Uiso 1 1 calc R . .
O111 O 0.9231(7) 0.570(2) 0.4262(9) 0.110(4) Uiso 1 1 d . . .
C112 C 0.9553(10) 0.5476(17) 0.4486(15) 0.098(5) Uiso 1 1 d D . .
H11N H 0.9738 0.5199 0.4319 0.118 Uiso 1 1 calc R . .
H11O H 0.9525 0.5149 0.4753 0.118 Uiso 1 1 calc R . .
C113 C 0.9533(5) 0.6580(15) 0.4495(9) 0.098(5) Uiso 1 1 d D . .
H11P H 0.9721 0.6809 0.4319 0.118 Uiso 1 1 calc R . .
H11Q H 0.9320 0.6749 0.4350 0.118 Uiso 1 1 calc R . .
O114 O 0.9541(5) 0.7177(15) 0.4851(9) 0.110(4) Uiso 1 1 d RD . .
C115 C 0.9628(10) 0.8095(19) 0.5017(10) 0.098(5) Uiso 1 1 d D . .
H11R H 0.9867 0.8115 0.5111 0.118 Uiso 1 1 calc R . .
H11S H 0.9475 0.8280 0.5244 0.118 Uiso 1 1 calc R . .
C116 C 0.9571(10) 0.873(3) 0.4637(11) 0.098(5) Uiso 1 1 d D . .
H11T H 0.9673 0.9365 0.4694 0.118 Uiso 1 1 calc R . .
H11U H 0.9703 0.8437 0.4411 0.118 Uiso 1 1 calc R . .
O117 O 0.9241(7) 0.889(2) 0.4490(9) 0.110(4) Uiso 1 1 d . . .
C118 C 0.9173(11) 0.966(3) 0.4235(15) 0.098(5) Uiso 1 1 d . . .
H11V H 0.9333 0.9631 0.4003 0.118 Uiso 1 1 calc R . .
H11W H 0.9226 1.0262 0.4388 0.118 Uiso 1 1 calc R . .
C119 C 0.8811(11) 0.978(3) 0.4057(16) 0.098(5) Uiso 1 1 d . . .
H11X H 0.8790 1.0372 0.3891 0.118 Uiso 1 1 calc R . .
H11Y H 0.8745 0.9213 0.3889 0.118 Uiso 1 1 calc R . .
O120 O 0.8594(8) 0.9842(19) 0.4462(11) 0.110(4) Uiso 1 1 d . . .
C1C C 0.8359(6) 0.2408(18) 0.4635(5) 0.076(11) Uiso 1 1 d G . .
H1J H 0.8420 0.2390 0.4355 0.091 Uiso 1 1 calc R . .
C2C C 0.8614(4) 0.246(2) 0.4941(8) 0.16(2) Uiso 1 1 d G . .
H2J H 0.8846 0.2473 0.4865 0.188 Uiso 1 1 calc R . .
N3C N 0.8521(5) 0.2483(18) 0.5359(7) 0.117(12) Uiso 1 1 d G . .
C4C C 0.8174(6) 0.2460(16) 0.5473(5) 0.054(9) Uiso 1 1 d G . .
H4J H 0.8112 0.2477 0.5753 0.065 Uiso 1 1 calc R . .
C5C C 0.7919(4) 0.2410(16) 0.5168(7) 0.076(11) Uiso 1 1 d G . .
H5J H 0.7686 0.2394 0.5244 0.091 Uiso 1 1 calc R . .
C6C C 0.8011(5) 0.2384(16) 0.4749(6) 0.057(9) Uiso 1 1 d GD . .
C7C C 0.7722(5) 0.2355(16) 0.4439(6) 0.068(10) Uiso 1 1 d GD . .
C8C C 0.7832(4) 0.2413(15) 0.4027(7) 0.065(11) Uiso 1 1 d G . .
H8J H 0.8066 0.2346 0.3963 0.078 Uiso 1 1 calc R . .
C9C C 0.7592(7) 0.2572(16) 0.3711(5) 0.066(10) Uiso 1 1 d G . .
H9J H 0.7666 0.2611 0.3435 0.079 Uiso 1 1 calc R . .
N10C N 0.7243(6) 0.2673(18) 0.3806(7) 0.18(2) Uiso 1 1 d GD . .
C11C C 0.7133(4) 0.2615(17) 0.4219(8) 0.066(10) Uiso 1 1 d G . .
H11J H 0.6899 0.2683 0.4282 0.080 Uiso 1 1 calc R . .
C12C C 0.7373(6) 0.2456(16) 0.4535(6) 0.080(12) Uiso 1 1 d G . .
H12J H 0.7299 0.2417 0.4811 0.096 Uiso 1 1 calc R . .
C13C C 0.6996(11) 0.2741(17) 0.3489(12) 0.140(19) Uiso 1 1 d D . .
H13J H 0.6788 0.2370 0.3555 0.168 Uiso 1 1 calc R . .
H13K H 0.7088 0.2524 0.3223 0.168 Uiso 1 1 calc R . .
C14C C 0.6931(8) 0.3828(14) 0.3494(10) 0.091(13) Uiso 1 1 d GD . .
C15C C 0.6745(8) 0.434(2) 0.3797(9) 0.110(15) Uiso 1 1 d G . .
H15J H 0.6622 0.3990 0.3999 0.132 Uiso 1 1 calc R . .
C16C C 0.6744(8) 0.536(2) 0.3799(10) 0.128(18) Uiso 1 1 d G . .
H16J H 0.6619 0.5697 0.4001 0.153 Uiso 1 1 calc R . .
C17C C 0.6928(9) 0.5875(14) 0.3497(12) 0.128(17) Uiso 1 1 d G . .
C18C C 0.7114(8) 0.537(2) 0.3194(10) 0.122(17) Uiso 1 1 d G . .
H18J H 0.7237 0.5713 0.2993 0.146 Uiso 1 1 calc R . .
C19C C 0.7115(8) 0.434(2) 0.3193(9) 0.127(17) Uiso 1 1 d G . .
H19J H 0.7239 0.4005 0.2990 0.152 Uiso 1 1 calc R . .
C21C C 0.6982(7) 0.704(2) 0.3533(10) 0.072(11) Uiso 1 1 d D . .
H21J H 0.7033 0.7300 0.3259 0.086 Uiso 1 1 calc R . .
H21K H 0.6767 0.7336 0.3627 0.086 Uiso 1 1 calc R . .
N22C N 0.7246(5) 0.7310(16) 0.3804(6) 0.104(11) Uiso 1 1 d GD . .
C23C C 0.7150(4) 0.7375(16) 0.4221(7) 0.075(11) Uiso 1 1 d G . .
H23J H 0.6917 0.7344 0.4295 0.091 Uiso 1 1 calc R . .
C24C C 0.7402(6) 0.7487(14) 0.4528(5) 0.042(8) Uiso 1 1 d G . .
H24J H 0.7337 0.7530 0.4806 0.050 Uiso 1 1 calc R . .
C25C C 0.7750(5) 0.7533(16) 0.4417(6) 0.060(10) Uiso 1 1 d G . .
C26C C 0.7846(4) 0.7468(18) 0.4001(7) 0.15(2) Uiso 1 1 d G . .
H26J H 0.8079 0.7500 0.3927 0.180 Uiso 1 1 calc R . .
C27C C 0.7595(6) 0.7357(15) 0.3694(5) 0.043(8) Uiso 1 1 d G . .
H27J H 0.7659 0.7313 0.3415 0.051 Uiso 1 1 calc R . .
C28C C 0.8003(5) 0.7430(14) 0.4732(6) 0.040(8) Uiso 1 1 d G . .
C29C C 0.7919(4) 0.7419(14) 0.5153(7) 0.042(8) Uiso 1 1 d G . .
H29J H 0.7689 0.7482 0.5236 0.050 Uiso 1 1 calc R . .
C30C C 0.8178(6) 0.7313(16) 0.5451(5) 0.076(11) Uiso 1 1 d G . .
H30J H 0.8121 0.7305 0.5733 0.091 Uiso 1 1 calc R . .
N31C N 0.8522(5) 0.7218(16) 0.5328(7) 0.102(11) Uiso 1 1 d G . .
C32C C 0.8606(4) 0.7230(15) 0.4907(7) 0.066(10) Uiso 1 1 d G . .
H32J H 0.8836 0.7166 0.4824 0.079 Uiso 1 1 calc R . .
C33C C 0.8347(5) 0.7336(15) 0.4609(5) 0.057(10) Uiso 1 1 d G . .
H33J H 0.8404 0.7343 0.4327 0.068 Uiso 1 1 calc R . .
C34C C 0.8775(9) 0.685(2) 0.5710(12) 0.076(11) Uiso 1 1 d . . .
H34J H 0.8995 0.7190 0.5686 0.091 Uiso 1 1 calc R . .
H34K H 0.8671 0.7046 0.5972 0.091 Uiso 1 1 calc R . .
C35C C 0.8838(9) 0.5945(16) 0.5731(11) 0.131(9) Uiso 1 1 d G . .
C36C C 0.9091(8) 0.545(2) 0.5503(11) 0.131(9) Uiso 1 1 d G . .
H36J H 0.9262 0.5810 0.5366 0.157 Uiso 1 1 calc R . .
C37C C 0.9087(8) 0.443(2) 0.5479(11) 0.131(9) Uiso 1 1 d G . .
H37J H 0.9256 0.4105 0.5326 0.157 Uiso 1 1 calc R . .
C38C C 0.8830(9) 0.3902(16) 0.5684(11) 0.131(9) Uiso 1 1 d G . .
C39C C 0.8577(8) 0.439(2) 0.5912(11) 0.131(9) Uiso 1 1 d G . .
H39J H 0.8405 0.4037 0.6049 0.157 Uiso 1 1 calc R . .
C40C C 0.8581(8) 0.541(2) 0.5935(11) 0.131(9) Uiso 1 1 d G . .
H40J H 0.8412 0.5742 0.6088 0.157 Uiso 1 1 calc R . .
C41C C 0.8775(11) 0.292(3) 0.5697(16) 0.120(16) Uiso 1 1 d . . .
H41J H 0.8685 0.2756 0.5970 0.144 Uiso 1 1 calc R . .
H41K H 0.8997 0.2593 0.5668 0.144 Uiso 1 1 calc R . .
C51C C 0.4920(7) 0.2443(19) 0.7234(6) 0.103(14) Uiso 1 1 d G . .
H51J H 0.4878 0.2435 0.6949 0.124 Uiso 1 1 calc R . .
C52C C 0.4644(5) 0.2419(17) 0.7513(8) 0.067(11) Uiso 1 1 d G . .
H52J H 0.4418 0.2393 0.7413 0.080 Uiso 1 1 calc R . .
N53C N 0.4706(5) 0.2432(17) 0.7939(7) 0.092(10) Uiso 1 1 d G . .
C54C C 0.5044(6) 0.2469(17) 0.8088(6) 0.074(12) Uiso 1 1 d G . .
H54J H 0.5086 0.2478 0.8374 0.089 Uiso 1 1 calc R . .
C55C C 0.5320(5) 0.2494(16) 0.7810(7) 0.057(10) Uiso 1 1 d G . .
H55J H 0.5547 0.2520 0.7909 0.068 Uiso 1 1 calc R . .
C56C C 0.5258(5) 0.2481(17) 0.7383(7) 0.056(10) Uiso 1 1 d G . .
C57C C 0.5542(6) 0.2495(19) 0.6989(9) 0.115(16) Uiso 1 1 d G . .
C58C C 0.5869(7) 0.274(2) 0.7139(6) 0.094(14) Uiso 1 1 d G . .
H58J H 0.5907 0.2784 0.7424 0.112 Uiso 1 1 calc R . .
C59C C 0.6139(5) 0.2913(17) 0.6861(7) 0.105(14) Uiso 1 1 d GD . .
H59J H 0.6358 0.3076 0.6961 0.126 Uiso 1 1 calc R . .
N60C N 0.6082(6) 0.2845(16) 0.6434(7) 0.111(12) Uiso 1 1 d GD . .
C61C C 0.5755(7) 0.2602(19) 0.6285(7) 0.37(6) Uiso 1 1 d G . .
H61J H 0.5716 0.2556 0.5999 0.442 Uiso 1 1 calc R . .
C62C C 0.5485(5) 0.2426(19) 0.6562(10) 0.067(11) Uiso 1 1 d G . .
H62J H 0.5266 0.2264 0.6462 0.080 Uiso 1 1 calc R . .
C63C C 0.6401(5) 0.342(2) 0.6327(12) 0.194(18) Uiso 1 1 d D . .
H63J H 0.6552 0.3059 0.6140 0.232 Uiso 1 1 calc R . .
H63K H 0.6529 0.3608 0.6575 0.232 Uiso 1 1 calc R . .
C64C C 0.6241(8) 0.4297(13) 0.6117(9) 0.124(8) Uiso 1 1 d GD . .
C65C C 0.6469(7) 0.482(2) 0.6370(10) 0.124(8) Uiso 1 1 d G . .
H65J H 0.6654 0.4493 0.6496 0.148 Uiso 1 1 calc R . .
C66C C 0.6421(8) 0.582(2) 0.6435(10) 0.124(8) Uiso 1 1 d G . .
H66J H 0.6574 0.6166 0.6605 0.148 Uiso 1 1 calc R . .
C67C C 0.6145(9) 0.6302(14) 0.6247(10) 0.124(8) Uiso 1 1 d GD . .
C68C C 0.5917(7) 0.578(2) 0.5994(11) 0.124(8) Uiso 1 1 d G . .
H68J H 0.5732 0.6107 0.5868 0.148 Uiso 1 1 calc R . .
C69C C 0.5965(7) 0.478(2) 0.5929(10) 0.124(8) Uiso 1 1 d G . .
H69J H 0.5812 0.4434 0.5759 0.148 Uiso 1 1 calc R . .
C70C C 0.6078(11) 0.7349(17) 0.6381(12) 0.095(13) Uiso 1 1 d D . .
H70J H 0.6299 0.7624 0.6465 0.113 Uiso 1 1 calc R . .
H70K H 0.6005 0.7707 0.6134 0.113 Uiso 1 1 calc R . .
N71C N 0.5840(10) 0.757(3) 0.6697(13) 0.22(2) Uiso 1 1 d G . .
C72C C 0.5910(6) 0.755(2) 0.7121(15) 0.151(11) Uiso 1 1 d G . .
H72J H 0.6139 0.7533 0.7214 0.182 Uiso 1 1 calc R . .
C73C C 0.5640(9) 0.755(2) 0.7407(9) 0.151(11) Uiso 1 1 d G . .
H73J H 0.5687 0.7535 0.7692 0.182 Uiso 1 1 calc R . .
C74C C 0.5298(7) 0.757(2) 0.7269(9) 0.068(11) Uiso 1 1 d GD . .
C75C C 0.5228(7) 0.760(2) 0.6844(11) 0.15(2) Uiso 1 1 d G . .
H75J H 0.5000 0.7613 0.6751 0.186 Uiso 1 1 calc R . .
C76C C 0.5498(12) 0.760(3) 0.6558(8) 0.24(4) Uiso 1 1 d G . .
H76C H 0.5451 0.7611 0.6273 0.291 Uiso 1 1 calc R . .
C77C C 0.5012(7) 0.746(2) 0.7581(9) 0.110(15) Uiso 1 1 d GD . .
C78C C 0.5161(6) 0.734(2) 0.7973(12) 0.151(11) Uiso 1 1 d G . .
H78J H 0.5397 0.7436 0.8008 0.182 Uiso 1 1 calc R . .
C79C C 0.4955(10) 0.708(3) 0.8311(8) 0.151(11) Uiso 1 1 d G . .
H79J H 0.5055 0.6999 0.8573 0.182 Uiso 1 1 calc R . .
N80C N 0.4601(9) 0.693(2) 0.8258(9) 0.21(2) Uiso 1 1 d GD . .
C81C C 0.4453(6) 0.705(2) 0.7867(11) 0.108(15) Uiso 1 1 d G . .
H81J H 0.4216 0.6953 0.7831 0.130 Uiso 1 1 calc R . .
C82C C 0.4658(8) 0.731(2) 0.7528(7) 0.089(13) Uiso 1 1 d G . .
H82J H 0.4558 0.7389 0.7266 0.106 Uiso 1 1 calc R . .
C83C C 0.4322(9) 0.6686(19) 0.8517(13) 0.116(15) Uiso 1 1 d D . .
H83J H 0.4101 0.6877 0.8398 0.139 Uiso 1 1 calc R . .
H83K H 0.4345 0.6966 0.8794 0.139 Uiso 1 1 calc R . .
C84C C 0.4371(11) 0.5588(18) 0.8518(14) 0.155(10) Uiso 1 1 d GD . .
C85C C 0.4148(9) 0.509(3) 0.8250(12) 0.155(10) Uiso 1 1 d G . .
H85J H 0.3982 0.5441 0.8100 0.186 Uiso 1 1 calc R . .
C86C C 0.4174(10) 0.408(3) 0.8204(11) 0.155(10) Uiso 1 1 d G . .
H86J H 0.4025 0.3748 0.8024 0.186 Uiso 1 1 calc R . .
C87C C 0.4423(11) 0.3559(18) 0.8427(13) 0.155(10) Uiso 1 1 d G . .
C88C C 0.4646(9) 0.405(3) 0.8696(12) 0.155(10) Uiso 1 1 d G . .
H88J H 0.4812 0.3706 0.8845 0.186 Uiso 1 1 calc R . .
C89C C 0.4620(10) 0.507(3) 0.8742(12) 0.155(10) Uiso 1 1 d G . .
H89J H 0.4768 0.5400 0.8921 0.186 Uiso 1 1 calc R . .
C90C C 0.4444(17) 0.260(5) 0.833(2) 0.194(18) Uiso 1 1 d . . .
H90J H 0.4215 0.2363 0.8253 0.232 Uiso 1 1 calc R . .
H90K H 0.4524 0.2233 0.8567 0.232 Uiso 1 1 calc R . .
O1S O 0.3731(10) 0.792(3) 0.3762(13) 0.185(15) Uiso 1 1 d . . .
O2S O 0.3572(9) 0.262(2) 0.3579(10) 0.141(12) Uiso 1 1 d . . .

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C70 1.73(3) . ?
Cu1 O28 1.93(2) . ?
Cu1 C71 1.88(2) . ?
Cu1 O88 2.08(2) 4_655 ?
Cu1 C86 2.25(3) 4_655 ?
Cu2 C18 2.00(4) . ?
Cu2 O62 1.94(2) 3_475 ?
Cu2 C19 2.04(2) . ?
Cu2 O1 2.14(3) 2_674 ?
O1 C3 1.14(4) . ?
O1 Cu2 2.14(3) 2_675 ?
O2 C3 1.402(11) . ?
C3 C4 1.600(11) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 C10 1.47(4) . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.25(5) . ?
C11 C12 1.33(5) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 O29 1.40(2) . ?
C14 C15 1.3900 . ?
C15 C18 1.27(4) . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 O60 1.37(7) . ?
C18 C19 1.40(4) . ?
C19 C20 1.42(3) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 C26 1.504(10) . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 O28 1.294(10) . ?
C26 O27 1.302(10) . ?
O29 C30 1.48(6) . ?
C30 C31 1.31(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O32 1.61(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
O32 C33 1.42(5) . ?
C33 C34 1.500(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O35 1.398(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
O35 C36 1.25(2) . ?
C36 C37 1.5003 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O38 1.400(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
O38 C39 1.400(10) . ?
C39 C40 1.499(11) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O41 1.400(11) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
O41 C42 1.66(4) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 O48 1.603(11) . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
O48 C49 1.397(11) . ?
C49 C50 1.502(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 O51 1.3961 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
O51 C52 1.408(10) . ?
C52 C53 1.40(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 O54 1.615(19) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
O54 C55 1.407(10) . ?
C55 C56 1.7856 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O57 1.414(10) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
O57 C58 1.407(11) . ?
C58 C59 1.499(11) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 O60 1.497(11) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
O61 C63 1.33(4) . ?
O62 C63 1.15(3) . ?
O62 Cu2 1.94(2) 3_575 ?
C63 C64 1.502(11) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 C68 1.3900 . ?
C67 C70 1.44(3) . ?
C68 C69 1.3900 . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C71 1.31(3) . ?
C71 C72 1.57(3) . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 O120 1.49(3) . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C74 H74 0.9300 . ?
C75 C76 1.3900 . ?
C75 C78 1.47(3) . ?
C76 O89 1.350(18) . ?
C76 C77 1.3900 . ?
C77 H77 0.9300 . ?
C78 C79 1.18(4) . ?
C79 C80 1.68(5) . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C81 C82 1.3900 . ?
C81 H81 0.9300 . ?
C82 C83 1.3900 . ?
C82 H82 0.9300 . ?
C83 C84 1.3900 . ?
C83 C86 1.617(11) . ?
C84 C85 1.3900 . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C86 O88 0.88(3) . ?
C86 O87 1.22(4) . ?
C86 Cu1 2.25(3) 4_654 ?
O88 Cu1 2.08(2) 4_654 ?
O89 C90 1.40(3) . ?
C90 C91 1.47(4) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 O92 1.404(10) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
O92 C93 1.402(11) . ?
C93 C94 1.36(8) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 O95 1.47(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
O95 C96 1.402(11) . ?
C96 C97 1.503(11) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 O98 1.403(11) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
O98 C99 1.400(11) . ?
C99 C100 1.501(11) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 O101 1.405(11) . ?
C100 H10L 0.9700 . ?
C100 H10M 0.9700 . ?
O101 C102 1.26(3) . ?
C102 C103 1.3900 . ?
C102 C107 1.3900 . ?
C103 C104 1.3900 . ?
C103 H103 0.9300 . ?
C104 C105 1.3900 . ?
C104 H104 0.9300 . ?
C105 O108 1.34(3) . ?
C105 C106 1.3900 . ?
C106 C107 1.3900 . ?
C106 H106 0.9300 . ?
C107 H107 0.9300 . ?
O108 C109 1.39(5) . ?
C109 C110 1.23(5) . ?
C109 H10N 0.9700 . ?
C109 H10O 0.9700 . ?
C110 O111 1.72(5) . ?
C110 H11L 0.9700 . ?
C110 H11M 0.9700 . ?
O111 C112 1.47(4) . ?
C112 C113 1.502(11) . ?
C112 H11N 0.9700 . ?
C112 H11O 0.9700 . ?
C113 O114 1.4014 . ?
C113 H11P 0.9700 . ?
C113 H11Q 0.9700 . ?
O114 C115 1.397(11) . ?
C115 C116 1.506(11) . ?
C115 H11R 0.9700 . ?
C115 H11S 0.9700 . ?
C116 O117 1.38(4) . ?
C116 H11T 0.9700 . ?
C116 H11U 0.9700 . ?
O117 C118 1.36(4) . ?
C118 C119 1.52(5) . ?
C118 H11V 0.9700 . ?
C118 H11W 0.9700 . ?
C119 O120 1.55(5) . ?
C119 H11X 0.9700 . ?
C119 H11Y 0.9700 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C1C H1J 0.9300 . ?
C2C N3C 1.3900 . ?
C2C H2J 0.9300 . ?
N3C C4C 1.3900 . ?
N3C C41C 1.58(5) . ?
C4C C5C 1.3900 . ?
C4C H4J 0.9300 . ?
C5C C6C 1.3900 . ?
C5C H5J 0.9300 . ?
C6C C7C 1.493(10) . ?
C7C C8C 1.3900 . ?
C7C C12C 1.3900 . ?
C8C C9C 1.3900 . ?
C8C H8J 0.9300 . ?
C9C N10C 1.3900 . ?
C9C H9J 0.9300 . ?
N10C C11C 1.3900 . ?
N10C C13C 1.397(11) . ?
C11C C12C 1.3900 . ?
C11C H11J 0.9300 . ?
C12C H12J 0.9300 . ?
C13C C14C 1.497(11) . ?
C13C H13J 0.9700 . ?
C13C H13K 0.9700 . ?
C14C C15C 1.3900 . ?
C14C C19C 1.3900 . ?
C15C C16C 1.3900 . ?
C15C H15J 0.9300 . ?
C16C C17C 1.3900 . ?
C16C H16J 0.9300 . ?
C17C C18C 1.3900 . ?
C17C C21C 1.60(4) . ?
C18C C19C 1.3900 . ?
C18C H18J 0.9300 . ?
C19C H19J 0.9300 . ?
C21C N22C 1.390(10) . ?
C21C H21J 0.9700 . ?
C21C H21K 0.9700 . ?
N22C C23C 1.3900 . ?
N22C C27C 1.3900 . ?
C23C C24C 1.3900 . ?
C23C H23J 0.9300 . ?
C24C C25C 1.3900 . ?
C24C H24J 0.9300 . ?
C25C C26C 1.3900 . ?
C25C C28C 1.41(2) . ?
C26C C27C 1.3900 . ?
C26C H26J 0.9300 . ?
C27C H27J 0.9300 . ?
C28C C29C 1.3900 . ?
C28C C33C 1.3900 . ?
C29C C30C 1.3900 . ?
C29C H29J 0.9300 . ?
C30C N31C 1.3900 . ?
C30C H30J 0.9300 . ?
N31C C32C 1.3900 . ?
N31C C34C 1.65(4) . ?
C32C C33C 1.3900 . ?
C32C H32J 0.9300 . ?
C33C H33J 0.9300 . ?
C34C C35C 1.25(4) . ?
C34C H34J 0.9700 . ?
C34C H34K 0.9700 . ?
C35C C36C 1.3900 . ?
C35C C40C 1.3900 . ?
C36C C37C 1.3900 . ?
C36C H36J 0.9300 . ?
C37C C38C 1.3900 . ?
C37C H37J 0.9300 . ?
C38C C41C 1.35(5) . ?
C38C C39C 1.3900 . ?
C39C C40C 1.3900 . ?
C39C H39J 0.9300 . ?
C40C H40J 0.9300 . ?
C41C H41J 0.9700 . ?
C41C H41K 0.9700 . ?
C51C C52C 1.3900 . ?
C51C C56C 1.3900 . ?
C51C H51J 0.9300 . ?
C52C N53C 1.3900 . ?
C52C H52J 0.9300 . ?
N53C C54C 1.3900 . ?
N53C C90C 1.62(7) . ?
C54C C55C 1.3900 . ?
C54C H54J 0.9300 . ?
C55C C56C 1.3900 . ?
C55C H55J 0.9300 . ?
C56C C57C 1.67(2) . ?
C57C C58C 1.3900 . ?
C57C C62C 1.3900 . ?
C58C C59C 1.3900 . ?
C58C H58J 0.9300 . ?
C59C N60C 1.3900 . ?
C59C H59J 0.9300 . ?
N60C C61C 1.3900 . ?
N60C C63C 1.498(11) . ?
C61C C62C 1.3900 . ?
C61C H61J 0.9300 . ?
C62C H62J 0.9300 . ?
C63C C64C 1.501(8) . ?
C63C H63J 0.9700 . ?
C63C H63K 0.9700 . ?
C64C C65C 1.3900 . ?
C64C C69C 1.3900 . ?
C65C C66C 1.3900 . ?
C65C H65J 0.9300 . ?
C66C C67C 1.3900 . ?
C66C H66J 0.9300 . ?
C67C C68C 1.3900 . ?
C67C C70C 1.507(11) . ?
C68C C69C 1.3900 . ?
C68C H68J 0.9300 . ?
C69C H69J 0.9300 . ?
C70C N71C 1.40(4) . ?
C70C H70J 0.9700 . ?
C70C H70K 0.9700 . ?
N71C C72C 1.3900 . ?
N71C C76C 1.3900 . ?
C72C C73C 1.3900 . ?
C72C H72J 0.9300 . ?
C73C C74C 1.3900 . ?
C73C H73J 0.9300 . ?
C74C C75C 1.3900 . ?
C74C C77C 1.501(10) . ?
C75C C76C 1.3900 . ?
C75C H75J 0.9300 . ?
C76C H76C 0.9300 . ?
C77C C78C 1.3900 . ?
C77C C82C 1.3900 . ?
C78C C79C 1.3900 . ?
C78C H78J 0.9300 . ?
C79C N80C 1.3900 . ?
C79C H79J 0.9300 . ?
N80C C81C 1.3900 . ?
N80C C83C 1.402(11) . ?
C81C C82C 1.3900 . ?
C81C H81J 0.9300 . ?
C82C H82J 0.9300 . ?
C83C C84C 1.502(11) . ?
C83C H83J 0.9700 . ?
C83C H83K 0.9700 . ?
C84C C85C 1.3900 . ?
C84C C89C 1.3900 . ?
C85C C86C 1.3900 . ?
C85C H85J 0.9300 . ?
C86C C87C 1.3900 . ?
C86C H86J 0.9300 . ?
C87C C90C 1.34(6) . ?
C87C C88C 1.3900 . ?
C88C C89C 1.3900 . ?
C88C H88J 0.9300 . ?
C89C H89J 0.9300 . ?
C90C H90J 0.9700 . ?
C90C H90K 0.9700 . ?

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
C70 Cu1 O28 160.6(12) . . ?
C70 Cu1 C71 42.2(11) . . ?
O28 Cu1 C71 120.8(10) . . ?
C70 Cu1 O88 106.1(11) . 4_655 ?
O28 Cu1 O88 88.3(10) . 4_655 ?
C71 Cu1 O88 147.4(10) . 4_655 ?
C70 Cu1 C86 105.8(12) . 4_655 ?
O28 Cu1 C86 92.5(10) . 4_655 ?
C71 Cu1 C86 145.9(10) . 4_655 ?
O88 Cu1 C86 23.1(7) 4_655 4_655 ?
C18 Cu2 O62 114.4(13) . 3_475 ?
C18 Cu2 C19 40.6(13) . . ?
O62 Cu2 C19 154.5(10) 3_475 . ?
C18 Cu2 O1 146.2(13) . 2_674 ?
O62 Cu2 O1 97.5(11) 3_475 2_674 ?
C19 Cu2 O1 108.0(11) . 2_674 ?
C3 O1 Cu2 104(2) . 2_675 ?
O1 C3 O2 117(4) . . ?
O1 C3 C4 115(3) . . ?
O2 C3 C4 115(3) . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C3 120(2) . . ?
C9 C4 C3 120(2) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 C10 121.9(19) . . ?
C8 C7 C10 117.5(18) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C11 C10 C7 165(3) . . ?
C10 C11 C12 161(4) . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C11 116(2) . . ?
C17 C12 C11 123(2) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
O29 C14 C15 119.2(18) . . ?
O29 C14 C13 120.8(18) . . ?
C15 C14 C13 120.0 . . ?
C18 C15 C16 122(3) . . ?
C18 C15 C14 118(3) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
O60 C17 C16 122(4) . . ?
O60 C17 C12 117(3) . . ?
C16 C17 C12 120.0 . . ?
C15 C18 C19 153(4) . . ?
C15 C18 Cu2 135(3) . . ?
C19 C18 Cu2 71.3(19) . . ?
C20 C19 C18 166(3) . . ?
C20 C19 Cu2 123.7(18) . . ?
C18 C19 Cu2 68.1(18) . . ?
C19 C20 C21 126.5(17) . . ?
C19 C20 C25 112.6(16) . . ?
C21 C20 C25 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C26 118(2) . . ?
C22 C23 C26 120.4(18) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
O28 C26 O27 117(2) . . ?
O28 C26 C23 118(2) . . ?
O27 C26 C23 123(2) . . ?
C26 O28 Cu1 120.9(18) . . ?
C14 O29 C30 123(3) . . ?
C31 C30 O29 119(6) . . ?
C31 C30 H30A 107.4 . . ?
O29 C30 H30A 107.5 . . ?
C31 C30 H30B 107.7 . . ?
O29 C30 H30B 107.6 . . ?
H30A C30 H30B 107.0 . . ?
C30 C31 O32 109(5) . . ?
C30 C31 H31A 109.6 . . ?
O32 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
O32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.3 . . ?
C33 O32 C31 113(3) . . ?
O32 C33 C34 105(4) . . ?
O32 C33 H33A 111.0 . . ?
C34 C33 H33A 110.8 . . ?
O32 C33 H33B 110.4 . . ?
C34 C33 H33B 111.0 . . ?
H33A C33 H33B 108.8 . . ?
O35 C34 C33 111(4) . . ?
O35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.0 . . ?
O35 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.0 . . ?
C36 O35 C34 125(4) . . ?
O35 C36 C37 131.0(16) . . ?
O35 C36 H36A 104.7 . . ?
C37 C36 H36A 104.6 . . ?
O35 C36 H36B 104.3 . . ?
C37 C36 H36B 104.6 . . ?
H36A C36 H36B 105.7 . . ?
O38 C37 C36 108.1(15) . . ?
O38 C37 H37A 86.6 . . ?
C36 C37 H37A 104.6 . . ?
O38 C37 H37B 140.6 . . ?
C36 C37 H37B 104.6 . . ?
H37A C37 H37B 105.7 . . ?
C39 O38 C37 126.6(15) . . ?
O38 C39 C40 117(4) . . ?
O38 C39 H39A 108.2 . . ?
C40 C39 H39A 108.4 . . ?
O38 C39 H39B 107.8 . . ?
C40 C39 H39B 107.8 . . ?
H39A C39 H39B 107.2 . . ?
O41 C40 C39 91(4) . . ?
O41 C40 H40A 113.4 . . ?
C39 C40 H40A 114.0 . . ?
O41 C40 H40B 113.2 . . ?
C39 C40 H40B 113.1 . . ?
H40A C40 H40B 110.7 . . ?
C40 O41 C42 110(3) . . ?
C43 C42 C47 120.0 . . ?
C43 C42 O41 127(3) . . ?
C47 C42 O41 113(3) . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 O48 115(3) . . ?
C44 C45 O48 125(3) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
C49 O48 C45 112.6(11) . . ?
O48 C49 C50 119.5(13) . . ?
O48 C49 H49A 107.3 . . ?
C50 C49 H49A 107.4 . . ?
O48 C49 H49B 107.7 . . ?
C50 C49 H49B 107.3 . . ?
H49A C49 H49B 107.0 . . ?
O51 C50 C49 118.9(10) . . ?
O51 C50 H50A 107.6 . . ?
C49 C50 H50A 107.4 . . ?
O51 C50 H50B 107.6 . . ?
C49 C50 H50B 107.7 . . ?
H50A C50 H50B 107.0 . . ?
C50 O51 C52 125.8(12) . . ?
O51 C52 C53 125(4) . . ?
O51 C52 H52A 106.0 . . ?
C53 C52 H52A 106.2 . . ?
O51 C52 H52B 106.1 . . ?
C53 C52 H52B 105.5 . . ?
H52A C52 H52B 106.2 . . ?
C52 C53 O54 112(2) . . ?
C52 C53 H53A 109.6 . . ?
O54 C53 H53A 109.2 . . ?
C52 C53 H53B 108.9 . . ?
O54 C53 H53B 109.4 . . ?
H53A C53 H53B 107.9 . . ?
C55 O54 C53 111.5(13) . . ?
O54 C55 C56 102.3(6) . . ?
O54 C55 H55A 111.7 . . ?
C56 C55 H55A 111.3 . . ?
O54 C55 H55B 110.9 . . ?
C56 C55 H55B 111.3 . . ?
H55A C55 H55B 109.2 . . ?
O57 C56 C55 101.6(7) . . ?
O57 C56 H56A 103.3 . . ?
C55 C56 H56A 111.2 . . ?
O57 C56 H56B 119.9 . . ?
C55 C56 H56B 111.2 . . ?
H56A C56 H56B 109.1 . . ?
C58 O57 C56 123.9(14) . . ?
O57 C58 C59 91(4) . . ?
O57 C58 H58A 113.9 . . ?
C59 C58 H58A 113.7 . . ?
O57 C58 H58B 113.3 . . ?
C59 C58 H58B 113.3 . . ?
H58A C58 H58B 110.8 . . ?
O60 C59 C58 85(4) . . ?
O60 C59 H59A 114.5 . . ?
C58 C59 H59A 114.3 . . ?
O60 C59 H59B 114.3 . . ?
C58 C59 H59B 114.6 . . ?
H59A C59 H59B 111.5 . . ?
C17 O60 C59 112(6) . . ?
C63 O62 Cu2 124(2) . 3_575 ?
O62 C63 O61 121(2) . . ?
O62 C63 C64 124(3) . . ?
O61 C63 C64 115(3) . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C63 121(2) . . ?
C69 C64 C63 118(2) . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C70 130.9(17) . . ?
C66 C67 C70 108.9(17) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?
C64 C69 H69 120.0 . . ?
C71 C70 C67 138(2) . . ?
C71 C70 Cu1 75.3(17) . . ?
C67 C70 Cu1 145(2) . . ?
C70 C71 C72 169(2) . . ?
C70 C71 Cu1 62.5(15) . . ?
C72 C71 Cu1 128.0(16) . . ?
C73 C72 C77 120.0 . . ?
C73 C72 C71 122.2(14) . . ?
C77 C72 C71 117.8(14) . . ?
O120 C73 C72 109.2(17) . . ?
O120 C73 C74 130.6(17) . . ?
C72 C73 C74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 C78 121.6(14) . . ?
C76 C75 C78 118.3(14) . . ?
O89 C76 C77 127.3(13) . . ?
O89 C76 C75 112.7(13) . . ?
C77 C76 C75 120.0 . . ?
C76 C77 C72 120.0 . . ?
C76 C77 H77 120.0 . . ?
C72 C77 H77 120.0 . . ?
C79 C78 C75 172(3) . . ?
C78 C79 C80 166(3) . . ?
C81 C80 C85 120.0 . . ?
C81 C80 C79 105(3) . . ?
C85 C80 C79 134(3) . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 C86 112(3) . . ?
C82 C83 C86 128(3) . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 C80 120.0 . . ?
C84 C85 H85 120.0 . . ?
C80 C85 H85 120.0 . . ?
O88 C86 O87 166(4) . . ?
O88 C86 C83 97(3) . . ?
O87 C86 C83 97(3) . . ?
O88 C86 Cu1 68(2) . 4_654 ?
O87 C86 Cu1 99(2) . 4_654 ?
C83 C86 Cu1 156(2) . 4_654 ?
C86 O88 Cu1 89(2) . 4_654 ?
C76 O89 C90 120.0(19) . . ?
O89 C90 C91 113(3) . . ?
O89 C90 H90A 108.9 . . ?
C91 C90 H90A 108.9 . . ?
O89 C90 H90B 108.9 . . ?
C91 C90 H90B 108.9 . . ?
H90A C90 H90B 107.7 . . ?
O92 C91 C90 109(2) . . ?
O92 C91 H91A 109.7 . . ?
C90 C91 H91A 109.8 . . ?
O92 C91 H91B 110.0 . . ?
C90 C91 H91B 109.9 . . ?
H91A C91 H91B 108.3 . . ?
C91 O92 C93 115(4) . . ?
O92 C93 C94 112(6) . . ?
O92 C93 H93A 109.3 . . ?
C94 C93 H93A 109.1 . . ?
O92 C93 H93B 109.1 . . ?
C94 C93 H93B 109.5 . . ?
H93A C93 H93B 107.9 . . ?
C93 C94 O95 128(7) . . ?
C93 C94 H94A 105.2 . . ?
O95 C94 H94A 105.1 . . ?
C93 C94 H94B 105.2 . . ?
O95 C94 H94B 105.3 . . ?
H94A C94 H94B 106.0 . . ?
C96 O95 C94 121(3) . . ?
O95 C96 C97 120(5) . . ?
O95 C96 H96A 106.8 . . ?
C97 C96 H96A 107.0 . . ?
O95 C96 H96B 107.5 . . ?
C97 C96 H96B 107.5 . . ?
H96A C96 H96B 107.0 . . ?
O98 C97 C96 97(4) . . ?
O98 C97 H97A 112.3 . . ?
C96 C97 H97A 112.6 . . ?
O98 C97 H97B 112.3 . . ?
C96 C97 H97B 112.0 . . ?
H97A C97 H97B 109.8 . . ?
C97 O98 C99 91(3) . . ?
O98 C99 C100 74(3) . . ?
O98 C99 H99A 116.1 . . ?
C100 C99 H99A 116.1 . . ?
O98 C99 H99B 116.2 . . ?
C100 C99 H99B 116.3 . . ?
H99A C99 H99B 113.2 . . ?
O101 C100 C99 139(5) . . ?
O101 C100 H10L 102.5 . . ?
C99 C100 H10L 102.5 . . ?
O101 C100 H10M 102.2 . . ?
C99 C100 H10M 102.3 . . ?
H10L C100 H10M 104.9 . . ?
C102 O101 C100 134(4) . . ?
O101 C102 C103 105(2) . . ?
O101 C102 C107 135(2) . . ?
C103 C102 C107 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
O108 C105 C104 136(3) . . ?
O108 C105 C106 104(3) . . ?
C104 C105 C106 120.0 . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C107 C102 120.0 . . ?
C106 C107 H107 120.0 . . ?
C102 C107 H107 120.0 . . ?
C105 O108 C109 110(3) . . ?
C110 C109 O108 112(5) . . ?
C110 C109 H10N 109.1 . . ?
O108 C109 H10N 109.4 . . ?
C110 C109 H10O 108.7 . . ?
O108 C109 H10O 109.3 . . ?
H10N C109 H10O 107.8 . . ?
C109 C110 O111 113(4) . . ?
C109 C110 H11L 109.4 . . ?
O111 C110 H11L 109.0 . . ?
C109 C110 H11M 108.7 . . ?
O111 C110 H11M 108.9 . . ?
H11L C110 H11M 107.8 . . ?
C112 O111 C110 113(3) . . ?
O111 C112 C113 76(2) . . ?
O111 C112 H11N 115.6 . . ?
C113 C112 H11N 115.5 . . ?
O111 C112 H11O 116.2 . . ?
C113 C112 H11O 116.2 . . ?
H11N C112 H11O 112.8 . . ?
O114 C113 C112 126(2) . . ?
O114 C113 H11P 105.7 . . ?
C112 C113 H11P 106.0 . . ?
O114 C113 H11Q 105.7 . . ?
C112 C113 H11Q 105.6 . . ?
H11P C113 H11Q 106.1 . . ?
C115 O114 C113 146.4(18) . . ?
O114 C115 C116 99(3) . . ?
O114 C115 H11R 111.8 . . ?
C116 C115 H11R 112.0 . . ?
O114 C115 H11S 111.8 . . ?
C116 C115 H11S 111.9 . . ?
H11R C115 H11S 109.6 . . ?
O117 C116 C115 120(3) . . ?
O117 C116 H11T 107.0 . . ?
C115 C116 H11T 107.1 . . ?
O117 C116 H11U 107.8 . . ?
C115 C116 H11U 107.3 . . ?
H11T C116 H11U 106.9 . . ?
C118 O117 C116 121(3) . . ?
O117 C118 C119 119(4) . . ?
O117 C118 H11V 107.7 . . ?
C119 C118 H11V 107.5 . . ?
O117 C118 H11W 107.5 . . ?
C119 C118 H11W 107.8 . . ?
H11V C118 H11W 107.0 . . ?
O120 C119 C118 101(4) . . ?
O120 C119 H11X 111.6 . . ?
C118 C119 H11X 111.5 . . ?
O120 C119 H11Y 111.7 . . ?
C118 C119 H11Y 111.7 . . ?
H11X C119 H11Y 109.4 . . ?
C73 O120 C119 107(3) . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C H1J 120.1 . . ?
C6C C1C H1J 119.9 . . ?
N3C C2C C1C 120.0 . . ?
N3C C2C H2J 120.0 . . ?
C1C C2C H2J 120.0 . . ?
C4C N3C C2C 120.0 . . ?
C4C N3C C41C 115(2) . . ?
C2C N3C C41C 121(2) . . ?
N3C C4C C5C 120.0 . . ?
N3C C4C H4J 120.0 . . ?
C5C C4C H4J 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C6C C5C H5J 120.0 . . ?
C4C C5C H5J 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C C7C 116.9(19) . . ?
C1C C6C C7C 123.1(19) . . ?
C8C C7C C12C 120.0 . . ?
C8C C7C C6C 113.8(19) . . ?
C12C C7C C6C 125.1(19) . . ?
C7C C8C C9C 120.0 . . ?
C7C C8C H8J 120.0 . . ?
C9C C8C H8J 120.0 . . ?
N10C C9C C8C 120.0 . . ?
N10C C9C H9J 120.0 . . ?
C8C C9C H9J 120.0 . . ?
C9C N10C C11C 120.0 . . ?
C9C N10C C13C 120(3) . . ?
C11C N10C C13C 119(3) . . ?
N10C C11C C12C 120.0 . . ?
N10C C11C H11J 120.0 . . ?
C12C C11C H11J 120.0 . . ?
C11C C12C C7C 120.0 . . ?
C11C C12C H12J 120.0 . . ?
C7C C12C H12J 120.0 . . ?
N10C C13C C14C 99.9(19) . . ?
N10C C13C H13J 111.8 . . ?
C14C C13C H13J 111.9 . . ?
N10C C13C H13K 111.9 . . ?
C14C C13C H13K 111.7 . . ?
H13J C13C H13K 109.5 . . ?
C15C C14C C19C 120.0 . . ?
C15C C14C C13C 126(3) . . ?
C19C C14C C13C 114(3) . . ?
C16C C15C C14C 120.0 . . ?
C16C C15C H15J 120.0 . . ?
C14C C15C H15J 120.0 . . ?
C17C C16C C15C 120.0 . . ?
C17C C16C H16J 120.0 . . ?
C15C C16C H16J 120.0 . . ?
C16C C17C C18C 120.0 . . ?
C16C C17C C21C 121(3) . . ?
C18C C17C C21C 118(3) . . ?
C19C C18C C17C 120.0 . . ?
C19C C18C H18J 120.0 . . ?
C17C C18C H18J 120.0 . . ?
C18C C19C C14C 120.0 . . ?
C18C C19C H19J 120.0 . . ?
C14C C19C H19J 120.0 . . ?
N22C C21C C17C 114(2) . . ?
N22C C21C H21J 108.8 . . ?
C17C C21C H21J 108.9 . . ?
N22C C21C H21K 108.7 . . ?
C17C C21C H21K 108.7 . . ?
H21J C21C H21K 107.7 . . ?
C21C N22C C23C 115(2) . . ?
C21C N22C C27C 124(2) . . ?
C23C N22C C27C 120.0 . . ?
C24C C23C N22C 120.0 . . ?
C24C C23C H23J 120.0 . . ?
N22C C23C H23J 120.0 . . ?
C23C C24C C25C 120.0 . . ?
C23C C24C H24J 120.0 . . ?
C25C C24C H24J 120.0 . . ?
C26C C25C C24C 120.0 . . ?
C26C C25C C28C 119.7(18) . . ?
C24C C25C C28C 118.9(18) . . ?
C27C C26C C25C 120.0 . . ?
C27C C26C H26J 120.0 . . ?
C25C C26C H26J 120.0 . . ?
C26C C27C N22C 120.0 . . ?
C26C C27C H27J 120.0 . . ?
N22C C27C H27J 120.0 . . ?
C29C C28C C33C 120.0 . . ?
C29C C28C C25C 122.2(17) . . ?
C33C C28C C25C 117.8(17) . . ?
C30C C29C C28C 120.0 . . ?
C30C C29C H29J 120.0 . . ?
C28C C29C H29J 120.0 . . ?
C29C C30C N31C 120.0 . . ?
C29C C30C H30J 120.0 . . ?
N31C C30C H30J 120.0 . . ?
C30C N31C C32C 120.0 . . ?
C30C N31C C34C 113(2) . . ?
C32C N31C C34C 126(2) . . ?
C33C C32C N31C 120.0 . . ?
C33C C32C H32J 120.0 . . ?
N31C C32C H32J 120.0 . . ?
C32C C33C C28C 120.0 . . ?
C32C C33C H33J 120.0 . . ?
C28C C33C H33J 120.0 . . ?
C35C C34C N31C 117(3) . . ?
C35C C34C H34J 107.8 . . ?
N31C C34C H34J 108.1 . . ?
C35C C34C H34K 108.2 . . ?
N31C C34C H34K 108.0 . . ?
H34J C34C H34K 107.3 . . ?
C34C C35C C36C 125(3) . . ?
C34C C35C C40C 113(3) . . ?
C36C C35C C40C 120.0 . . ?
C37C C36C C35C 120.0 . . ?
C37C C36C H36J 120.0 . . ?
C35C C36C H36J 120.0 . . ?
C38C C37C C36C 120.0 . . ?
C38C C37C H37J 120.0 . . ?
C36C C37C H37J 120.0 . . ?
C41C C38C C37C 130(3) . . ?
C41C C38C C39C 110(3) . . ?
C37C C38C C39C 120.0 . . ?
C40C C39C C38C 120.0 . . ?
C40C C39C H39J 120.0 . . ?
C38C C39C H39J 120.0 . . ?
C39C C40C C35C 120.0 . . ?
C39C C40C H40J 120.0 . . ?
C35C C40C H40J 120.0 . . ?
C38C C41C N3C 117(4) . . ?
C38C C41C H41J 108.5 . . ?
N3C C41C H41J 108.3 . . ?
C38C C41C H41K 107.8 . . ?
N3C C41C H41K 108.0 . . ?
H41J C41C H41K 107.4 . . ?
C52C C51C C56C 120.0 . . ?
C52C C51C H51J 120.0 . . ?
C56C C51C H51J 120.0 . . ?
C51C C52C N53C 120.0 . . ?
C51C C52C H52J 120.0 . . ?
N53C C52C H52J 120.0 . . ?
C54C N53C C52C 120.0 . . ?
C54C N53C C90C 109(3) . . ?
C52C N53C C90C 131(3) . . ?
C55C C54C N53C 120.0 . . ?
C55C C54C H54J 120.0 . . ?
N53C C54C H54J 120.0 . . ?
C54C C55C C56C 120.0 . . ?
C54C C55C H55J 120.0 . . ?
C56C C55C H55J 120.0 . . ?
C55C C56C C51C 120.0 . . ?
C55C C56C C57C 129.1(18) . . ?
C51C C56C C57C 110.9(18) . . ?
C58C C57C C62C 120.0 . . ?
C58C C57C C56C 110(2) . . ?
C62C C57C C56C 130(2) . . ?
C57C C58C C59C 120.0 . . ?
C57C C58C H58J 120.0 . . ?
C59C C58C H58J 120.0 . . ?
C58C C59C N60C 120.0 . . ?
C58C C59C H59J 120.0 . . ?
N60C C59C H59J 120.0 . . ?
C61C N60C C59C 120.0 . . ?
C61C N60C C63C 142.3(10) . . ?
C59C N60C C63C 93.4(8) . . ?
C62C C61C N60C 120.0 . . ?
C62C C61C H61J 120.0 . . ?
N60C C61C H61J 120.0 . . ?
C61C C62C C57C 120.0 . . ?
C61C C62C H62J 120.0 . . ?
C57C C62C H62J 120.0 . . ?
N60C C63C C64C 100.4(9) . . ?
N60C C63C H63J 111.4 . . ?
C64C C63C H63J 111.5 . . ?
N60C C63C H63K 111.8 . . ?
C64C C63C H63K 112.1 . . ?
H63J C63C H63K 109.5 . . ?
C65C C64C C69C 120.0 . . ?
C65C C64C C63C 83(3) . . ?
C69C C64C C63C 152(2) . . ?
C66C C65C C64C 120.0 . . ?
C66C C65C H65J 120.0 . . ?
C64C C65C H65J 120.0 . . ?
C67C C66C C65C 120.0 . . ?
C67C C66C H66J 120.0 . . ?
C65C C66C H66J 120.0 . . ?
C66C C67C C68C 120.0 . . ?
C66C C67C C70C 117(3) . . ?
C68C C67C C70C 122(3) . . ?
C69C C68C C67C 120.0 . . ?
C69C C68C H68J 120.0 . . ?
C67C C68C H68J 120.0 . . ?
C68C C69C C64C 120.0 . . ?
C68C C69C H69J 120.0 . . ?
C64C C69C H69J 120.0 . . ?
N71C C70C C67C 121(3) . . ?
N71C C70C H70J 107.8 . . ?
C67C C70C H70J 107.0 . . ?
N71C C70C H70K 106.1 . . ?
C67C C70C H70K 106.9 . . ?
H70J C70C H70K 106.8 . . ?
C70C N71C C72C 125(4) . . ?
C70C N71C C76C 113(4) . . ?
C72C N71C C76C 120.0 . . ?
N71C C72C C73C 120.0 . . ?
N71C C72C H72J 120.0 . . ?
C73C C72C H72J 120.0 . . ?
C74C C73C C72C 120.0 . . ?
C74C C73C H73J 120.0 . . ?
C72C C73C H73J 120.0 . . ?
C73C C74C C75C 120.0 . . ?
C73C C74C C77C 119(3) . . ?
C75C C74C C77C 121(3) . . ?
C76C C75C C74C 120.0 . . ?
C76C C75C H75J 120.0 . . ?
C74C C75C H75J 120.0 . . ?
C75C C76C N71C 120.0 . . ?
C75C C76C H76C 120.0 . . ?
N71C C76C H76C 120.0 . . ?
C78C C77C C82C 120.0 . . ?
C78C C77C C74C 108(3) . . ?
C82C C77C C74C 131(3) . . ?
C77C C78C C79C 120.0 . . ?
C77C C78C H78J 120.0 . . ?
C79C C78C H78J 120.0 . . ?
N80C C79C C78C 120.0 . . ?
N80C C79C H79J 120.0 . . ?
C78C C79C H79J 120.0 . . ?
C79C N80C C81C 120.0 . . ?
C79C N80C C83C 136(3) . . ?
C81C N80C C83C 104(3) . . ?
N80C C81C C82C 120.0 . . ?
N80C C81C H81J 120.0 . . ?
C82C C81C H81J 120.0 . . ?
C81C C82C C77C 120.0 . . ?
C81C C82C H82J 120.0 . . ?
C77C C82C H82J 120.0 . . ?
N80C C83C C84C 98(3) . . ?
N80C C83C H83J 112.2 . . ?
C84C C83C H83J 112.2 . . ?
N80C C83C H83K 111.9 . . ?
C84C C83C H83K 112.2 . . ?
H83J C83C H83K 109.8 . . ?
C85C C84C C89C 120.0 . . ?
C85C C84C C83C 114(4) . . ?
C89C C84C C83C 126(4) . . ?
C86C C85C C84C 120.0 . . ?
C86C C85C H85J 120.0 . . ?
C84C C85C H85J 120.0 . . ?
C87C C86C C85C 120.0 . . ?
C87C C86C H86J 120.0 . . ?
C85C C86C H86J 120.0 . . ?
C90C C87C C86C 114(5) . . ?
C90C C87C C88C 126(5) . . ?
C86C C87C C88C 120.0 . . ?
C89C C88C C87C 120.0 . . ?
C89C C88C H88J 120.0 . . ?
C87C C88C H88J 120.0 . . ?
C88C C89C C84C 120.0 . . ?
C88C C89C H89J 120.0 . . ?
C84C C89C H89J 120.0 . . ?
C87C C90C N53C 111(5) . . ?
C87C C90C H90J 109.4 . . ?
N53C C90C H90J 109.3 . . ?
C87C C90C H90K 109.6 . . ?
N53C C90C H90K 109.4 . . ?
H90J C90C H90K 108.0 . . ?

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
Cu2 O1 C3 O2 8(5) 2_675 . . . ?
Cu2 O1 C3 C4 148(3) 2_675 . . . ?
O1 C3 C4 C5 -132(3) . . . . ?
O2 C3 C4 C5 9(5) . . . . ?
O1 C3 C4 C9 51(5) . . . . ?
O2 C3 C4 C9 -168(3) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C6 -177(3) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C10 -171(2) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C10 C7 C8 C9 171(2) . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C3 C4 C9 C8 176(3) . . . . ?
C6 C7 C10 C11 -14(14) . . . . ?
C8 C7 C10 C11 175(13) . . . . ?
C7 C10 C11 C12 -175(9) . . . . ?
C10 C11 C12 C13 -125(12) . . . . ?
C10 C11 C12 C17 65(13) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C14 -170(3) . . . . ?
C12 C13 C14 O29 179.0(17) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
O29 C14 C15 C18 0(2) . . . . ?
C13 C14 C15 C18 179(2) . . . . ?
O29 C14 C15 C16 -179.0(17) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C18 C15 C16 C17 -179(2) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 O60 -166(4) . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C13 C12 C17 O60 167(4) . . . . ?
C11 C12 C17 O60 -24(4) . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C11 C12 C17 C16 169(3) . . . . ?
C16 C15 C18 C19 172(5) . . . . ?
C14 C15 C18 C19 -7(7) . . . . ?
C16 C15 C18 Cu2 3(4) . . . . ?
C14 C15 C18 Cu2 -176(2) . . . . ?
O62 Cu2 C18 C15 -11(4) 3_475 . . . ?
C19 Cu2 C18 C15 175(4) . . . . ?
O1 Cu2 C18 C15 148(3) 2_674 . . . ?
O62 Cu2 C18 C19 173.7(12) 3_475 . . . ?
O1 Cu2 C18 C19 -27(3) 2_674 . . . ?
C15 C18 C19 C20 -21(15) . . . . ?
Cu2 C18 C19 C20 151(10) . . . . ?
C15 C18 C19 Cu2 -172(7) . . . . ?
C18 Cu2 C19 C20 -172(3) . . . . ?
O62 Cu2 C19 C20 174.5(17) 3_475 . . . ?
O1 Cu2 C19 C20 -8(2) 2_674 . . . ?
O62 Cu2 C19 C18 -13(3) 3_475 . . . ?
O1 Cu2 C19 C18 164.4(17) 2_674 . . . ?
C18 C19 C20 C21 -126(10) . . . . ?
Cu2 C19 C20 C21 21(2) . . . . ?
C18 C19 C20 C25 65(10) . . . . ?
Cu2 C19 C20 C25 -148.0(12) . . . . ?
C19 C20 C21 C22 -169(2) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C26 -168(2) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C26 C23 C24 C25 168(2) . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C19 C20 C25 C24 170.2(18) . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C24 C23 C26 O28 49(5) . . . . ?
C22 C23 C26 O28 -143(3) . . . . ?
C24 C23 C26 O27 -146(4) . . . . ?
C22 C23 C26 O27 22(5) . . . . ?
O27 C26 O28 Cu1 35(5) . . . . ?
C23 C26 O28 Cu1 -160(3) . . . . ?
C70 Cu1 O28 C26 -116(4) . . . . ?
C71 Cu1 O28 C26 -90(3) . . . . ?
O88 Cu1 O28 C26 105(3) 4_655 . . . ?
C86 Cu1 O28 C26 83(3) 4_655 . . . ?
C15 C14 O29 C30 165(3) . . . . ?
C13 C14 O29 C30 -14(4) . . . . ?
C14 O29 C30 C31 -177(4) . . . . ?
O29 C30 C31 O32 62(7) . . . . ?
C30 C31 O32 C33 -171(5) . . . . ?
C31 O32 C33 C34 178(4) . . . . ?
O32 C33 C34 O35 60(6) . . . . ?
C33 C34 O35 C36 75(6) . . . . ?
C34 O35 C36 C37 -172(3) . . . . ?
O35 C36 C37 O38 24(2) . . . . ?
C36 C37 O38 C39 -161(4) . . . . ?
C37 O38 C39 C40 -177(4) . . . . ?
O38 C39 C40 O41 -81(6) . . . . ?
C39 C40 O41 C42 -177(3) . . . . ?
C40 O41 C42 C43 -178(3) . . . . ?
C40 O41 C42 C47 4(4) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
O41 C42 C43 C44 -178(3) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 O48 173(3) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
O48 C45 C46 C47 -173(3) . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
O41 C42 C47 C46 178(2) . . . . ?
C46 C45 O48 C49 -128(4) . . . . ?
C44 C45 O48 C49 59(6) . . . . ?
C45 O48 C49 C50 -154(3) . . . . ?
O48 C49 C50 O51 -98(4) . . . . ?
C49 C50 O51 C52 -72(3) . . . . ?
C50 O51 C52 C53 99(4) . . . . ?
O51 C52 C53 O54 -166(3) . . . . ?
C52 C53 O54 C55 19(7) . . . . ?
C53 O54 C55 C56 175(4) . . . . ?
O54 C55 C56 O57 -69(4) . . . . ?
C55 C56 O57 C58 26(7) . . . . ?
C56 O57 C58 C59 -134(5) . . . . ?
O57 C58 C59 O60 -138(5) . . . . ?
C16 C17 O60 C59 -23(7) . . . . ?
C12 C17 O60 C59 171(4) . . . . ?
C58 C59 O60 C17 -152(5) . . . . ?
Cu2 O62 C63 O61 17(5) 3_575 . . . ?
Cu2 O62 C63 C64 -155(3) 3_575 . . . ?
O62 C63 C64 C65 -146(3) . . . . ?
O61 C63 C64 C65 41(4) . . . . ?
O62 C63 C64 C69 30(5) . . . . ?
O61 C63 C64 C69 -143(3) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C63 C64 C65 C66 176(2) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C70 175.1(17) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C70 C67 C68 C69 -174(2) . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C63 C64 C69 C68 -176(2) . . . . ?
C68 C67 C70 C71 14(4) . . . . ?
C66 C67 C70 C71 -160(3) . . . . ?
C68 C67 C70 Cu1 -146(2) . . . . ?
C66 C67 C70 Cu1 39(3) . . . . ?
O28 Cu1 C70 C71 33(4) . . . . ?
O88 Cu1 C70 C71 170.2(13) 4_655 . . . ?
C86 Cu1 C70 C71 -165.8(14) 4_655 . . . ?
O28 Cu1 C70 C67 -160(2) . . . . ?
C71 Cu1 C70 C67 167(4) . . . . ?
O88 Cu1 C70 C67 -23(3) 4_655 . . . ?
C86 Cu1 C70 C67 1(3) 4_655 . . . ?
C67 C70 C71 C72 33(12) . . . . ?
Cu1 C70 C71 C72 -158(10) . . . . ?
C67 C70 C71 Cu1 -168(3) . . . . ?
O28 Cu1 C71 C70 -167.7(14) . . . . ?
O88 Cu1 C71 C70 -18(2) 4_655 . . . ?
C86 Cu1 C71 C70 25(2) 4_655 . . . ?
C70 Cu1 C71 C72 175(2) . . . . ?
O28 Cu1 C71 C72 7(2) . . . . ?
O88 Cu1 C71 C72 157.1(17) 4_655 . . . ?
C86 Cu1 C71 C72 -160.3(17) 4_655 . . . ?
C70 C71 C72 C73 -20(10) . . . . ?
Cu1 C71 C72 C73 -175.2(10) . . . . ?
C70 C71 C72 C77 158(9) . . . . ?
Cu1 C71 C72 C77 3(2) . . . . ?
C77 C72 C73 O120 -175.8(15) . . . . ?
C71 C72 C73 O120 2.3(17) . . . . ?
C77 C72 C73 C74 0.0 . . . . ?
C71 C72 C73 C74 178.1(15) . . . . ?
O120 C73 C74 C75 174.8(18) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C73 C74 C75 C78 -175.5(15) . . . . ?
C74 C75 C76 O89 178.6(13) . . . . ?
C78 C75 C76 O89 -5.8(14) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C78 C75 C76 C77 175.6(15) . . . . ?
O89 C76 C77 C72 -178.4(15) . . . . ?
C75 C76 C77 C72 0.0 . . . . ?
C73 C72 C77 C76 0.0 . . . . ?
C71 C72 C77 C76 -178.2(14) . . . . ?
C74 C75 C78 C79 -2(17) . . . . ?
C76 C75 C78 C79 -178(16) . . . . ?
C75 C78 C79 C80 -99(19) . . . . ?
C78 C79 C80 C81 160(13) . . . . ?
C78 C79 C80 C85 -14(15) . . . . ?
C85 C80 C81 C82 0.0 . . . . ?
C79 C80 C81 C82 -175(3) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C81 C82 C83 C86 -177(4) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C86 C83 C84 C85 177(3) . . . . ?
C83 C84 C85 C80 0.0 . . . . ?
C81 C80 C85 C84 0.0 . . . . ?
C79 C80 C85 C84 174(4) . . . . ?
C84 C83 C86 O88 -161(3) . . . . ?
C82 C83 C86 O88 16(4) . . . . ?
C84 C83 C86 O87 18(3) . . . . ?
C82 C83 C86 O87 -165(3) . . . . ?
C84 C83 C86 Cu1 150(5) . . . 4_654 ?
C82 C83 C86 Cu1 -33(7) . . . 4_654 ?
O87 C86 O88 Cu1 22(17) . . . 4_654 ?
C83 C86 O88 Cu1 -160.6(19) . . . 4_654 ?
C77 C76 O89 C90 -2(2) . . . . ?
C75 C76 O89 C90 179.3(15) . . . . ?
C76 O89 C90 C91 -169.6(17) . . . . ?
O89 C90 C91 O92 58(3) . . . . ?
C90 C91 O92 C93 176(4) . . . . ?
C91 O92 C93 C94 -103(7) . . . . ?
O92 C93 C94 O95 -61(10) . . . . ?
C93 C94 O95 C96 161(6) . . . . ?
C94 O95 C96 C97 173(5) . . . . ?
O95 C96 C97 O98 76(7) . . . . ?
C96 C97 O98 C99 173(4) . . . . ?
C97 O98 C99 C100 161(4) . . . . ?
O98 C99 C100 O101 -102(8) . . . . ?
C99 C100 O101 C102 -141(6) . . . . ?
C100 O101 C102 C103 173(4) . . . . ?
C100 O101 C102 C107 -9(5) . . . . ?
O101 C102 C103 C104 177.9(19) . . . . ?
C107 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 O108 179(3) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
O108 C105 C106 C107 -180(2) . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C105 C106 C107 C102 0.0 . . . . ?
O101 C102 C107 C106 -177(3) . . . . ?
C103 C102 C107 C106 0.0 . . . . ?
C104 C105 O108 C109 -3(4) . . . . ?
C106 C105 O108 C109 177(2) . . . . ?
C105 O108 C109 C110 -176(3) . . . . ?
O108 C109 C110 O111 -66(5) . . . . ?
C109 C110 O111 C112 149(4) . . . . ?
C110 O111 C112 C113 178(3) . . . . ?
O111 C112 C113 O114 124.3(19) . . . . ?
C112 C113 O114 C115 152(4) . . . . ?
C113 O114 C115 C116 31(5) . . . . ?
O114 C115 C116 O117 70(4) . . . . ?
C115 C116 O117 C118 160(4) . . . . ?
C116 O117 C118 C119 176(4) . . . . ?
O117 C118 C119 O120 59(5) . . . . ?
C72 C73 O120 C119 177.5(19) . . . . ?
C74 C73 O120 C119 2(3) . . . . ?
C118 C119 O120 C73 -179(2) . . . . ?
C6C C1C C2C N3C 0.0 . . . . ?
C1C C2C N3C C4C 0.0 . . . . ?
C1C C2C N3C C41C -157(3) . . . . ?
C2C N3C C4C C5C 0.0 . . . . ?
C41C N3C C4C C5C 158(3) . . . . ?
N3C C4C C5C C6C 0.0 . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
C4C C5C C6C C7C -179(2) . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
C2C C1C C6C C7C 179(2) . . . . ?
C5C C6C C7C C8C 174.9(12) . . . . ?
C1C C6C C7C C8C -4(2) . . . . ?
C5C C6C C7C C12C 7(2) . . . . ?
C1C C6C C7C C12C -171.4(14) . . . . ?
C12C C7C C8C C9C 0.0 . . . . ?
C6C C7C C8C C9C -168(2) . . . . ?
C7C C8C C9C N10C 0.0 . . . . ?
C8C C9C N10C C11C 0.0 . . . . ?
C8C C9C N10C C13C -174(2) . . . . ?
C9C N10C C11C C12C 0.0 . . . . ?
C13C N10C C11C C12C 174(2) . . . . ?
N10C C11C C12C C7C 0.0 . . . . ?
C8C C7C C12C C11C 0.0 . . . . ?
C6C C7C C12C C11C 167(2) . . . . ?
C9C N10C C13C C14C -102(3) . . . . ?
C11C N10C C13C C14C 84(3) . . . . ?
N10C C13C C14C C15C -74(4) . . . . ?
N10C C13C C14C C19C 98(3) . . . . ?
C19C C14C C15C C16C 0.0 . . . . ?
C13C C14C C15C C16C 171(3) . . . . ?
C14C C15C C16C C17C 0.0 . . . . ?
C15C C16C C17C C18C 0.0 . . . . ?
C15C C16C C17C C21C -170(2) . . . . ?
C16C C17C C18C C19C 0.0 . . . . ?
C21C C17C C18C C19C 170(2) . . . . ?
C17C C18C C19C C14C 0.0 . . . . ?
C15C C14C C19C C18C 0.0 . . . . ?
C13C C14C C19C C18C -172(2) . . . . ?
C16C C17C C21C N22C 80(3) . . . . ?
C18C C17C C21C N22C -90(3) . . . . ?
C17C C21C N22C C23C -85(3) . . . . ?
C17C C21C N22C C27C 84(3) . . . . ?
C21C N22C C23C C24C 170(2) . . . . ?
C27C N22C C23C C24C 0.0 . . . . ?
N22C C23C C24C C25C 0.0 . . . . ?
C23C C24C C25C C26C 0.0 . . . . ?
C23C C24C C25C C28C -166(2) . . . . ?
C24C C25C C26C C27C 0.0 . . . . ?
C28C C25C C26C C27C 166(2) . . . . ?
C25C C26C C27C N22C 0.0 . . . . ?
C21C N22C C27C C26C -169(3) . . . . ?
C23C N22C C27C C26C 0.0 . . . . ?
C26C C25C C28C C29C -175.4(12) . . . . ?
C24C C25C C28C C29C -9(2) . . . . ?
C26C C25C C28C C33C 4.5(19) . . . . ?
C24C C25C C28C C33C 170.8(12) . . . . ?
C33C C28C C29C C30C 0.0 . . . . ?
C25C C28C C29C C30C 179.8(19) . . . . ?
C28C C29C C30C N31C 0.0 . . . . ?
C29C C30C N31C C32C 0.0 . . . . ?
C29C C30C N31C C34C -167(2) . . . . ?
C30C N31C C32C C33C 0.0 . . . . ?
C34C N31C C32C C33C 165(2) . . . . ?
N31C C32C C33C C28C 0.0 . . . . ?
C29C C28C C33C C32C 0.0 . . . . ?
C25C C28C C33C C32C -179.8(19) . . . . ?
C30C N31C C34C C35C 96(4) . . . . ?
C32C N31C C34C C35C -70(4) . . . . ?
N31C C34C C35C C36C 83(4) . . . . ?
N31C C34C C35C C40C -83(4) . . . . ?
C34C C35C C36C C37C -166(4) . . . . ?
C40C C35C C36C C37C 0.0 . . . . ?
C35C C36C C37C C38C 0.0 . . . . ?
C36C C37C C38C C41C 179(4) . . . . ?
C36C C37C C38C C39C 0.0 . . . . ?
C41C C38C C39C C40C -179(3) . . . . ?
C37C C38C C39C C40C 0.0 . . . . ?
C38C C39C C40C C35C 0.0 . . . . ?
C34C C35C C40C C39C 167(3) . . . . ?
C36C C35C C40C C39C 0.0 . . . . ?
C37C C38C C41C N3C -92(4) . . . . ?
C39C C38C C41C N3C 87(4) . . . . ?
C4C N3C C41C C38C -89(4) . . . . ?
C2C N3C C41C C38C 69(4) . . . . ?
C56C C51C C52C N53C 0.0 . . . . ?
C51C C52C N53C C54C 0.0 . . . . ?
C51C C52C N53C C90C 168(4) . . . . ?
C52C N53C C54C C55C 0.0 . . . . ?
C90C N53C C54C C55C -170(3) . . . . ?
N53C C54C C55C C56C 0.0 . . . . ?
C54C C55C C56C C51C 0.0 . . . . ?
C54C C55C C56C C57C -179(2) . . . . ?
C52C C51C C56C C55C 0.0 . . . . ?
C52C C51C C56C C57C 179.5(19) . . . . ?
C55C C56C C57C C58C -13(2) . . . . ?
C51C C56C C57C C58C 167.6(12) . . . . ?
C55C C56C C57C C62C 176.0(17) . . . . ?
C51C C56C C57C C62C -3(2) . . . . ?
C62C C57C C58C C59C 0.0 . . . . ?
C56C C57C C58C C59C -172(2) . . . . ?
C57C C58C C59C N60C 0.0 . . . . ?
C58C C59C N60C C61C 0.0 . . . . ?
C58C C59C N60C C63C 161.8(17) . . . . ?
C59C N60C C61C C62C 0.0 . . . . ?
C63C N60C C61C C62C -149(3) . . . . ?
N60C C61C C62C C57C 0.0 . . . . ?
C58C C57C C62C C61C 0.0 . . . . ?
C56C C57C C62C C61C 170(2) . . . . ?
C61C N60C C63C C64C 37(4) . . . . ?
C59C N60C C63C C64C -117(2) . . . . ?
N60C C63C C64C C65C 134(2) . . . . ?
N60C C63C C64C C69C -15(6) . . . . ?
C69C C64C C65C C66C 0.0 . . . . ?
C63C C64C C65C C66C -164(2) . . . . ?
C64C C65C C66C C67C 0.0 . . . . ?
C65C C66C C67C C68C 0.0 . . . . ?
C65C C66C C67C C70C 171(3) . . . . ?
C66C C67C C68C C69C 0.0 . . . . ?
C70C C67C C68C C69C -171(3) . . . . ?
C67C C68C C69C C64C 0.0 . . . . ?
C65C C64C C69C C68C 0.0 . . . . ?
C63C C64C C69C C68C 143(5) . . . . ?
C66C C67C C70C N71C -94(5) . . . . ?
C68C C67C C70C N71C 77(5) . . . . ?
C67C C70C N71C C72C 84(5) . . . . ?
C67C C70C N71C C76C -82(4) . . . . ?
C70C N71C C72C C73C -165(4) . . . . ?
C76C N71C C72C C73C 0.0 . . . . ?
N71C C72C C73C C74C 0.0 . . . . ?
C72C C73C C74C C75C 0.0 . . . . ?
C72C C73C C74C C77C 173(3) . . . . ?
C73C C74C C75C C76C 0.0 . . . . ?
C77C C74C C75C C76C -173(3) . . . . ?
C74C C75C C76C N71C 0.0 . . . . ?
C70C N71C C76C C75C 166(3) . . . . ?
C72C N71C C76C C75C 0.0 . . . . ?
C73C C74C C77C C78C 0(2) . . . . ?
C75C C74C C77C C78C 173(2) . . . . ?
C73C C74C C77C C82C -170(2) . . . . ?
C75C C74C C77C C82C 3(4) . . . . ?
C82C C77C C78C C79C 0.0 . . . . ?
C74C C77C C78C C79C -171(2) . . . . ?
C77C C78C C79C N80C 0.0 . . . . ?
C78C C79C N80C C81C 0.0 . . . . ?
C78C C79C N80C C83C -179(4) . . . . ?
C79C N80C C81C C82C 0.0 . . . . ?
C83C N80C C81C C82C 179(3) . . . . ?
N80C C81C C82C C77C 0.0 . . . . ?
C78C C77C C82C C81C 0.0 . . . . ?
C74C C77C C82C C81C 169(3) . . . . ?
C79C N80C C83C C84C -83(4) . . . . ?
C81C N80C C83C C84C 98(3) . . . . ?
N80C C83C C84C C85C -101(3) . . . . ?
N80C C83C C84C C89C 76(4) . . . . ?
C89C C84C C85C C86C 0.0 . . . . ?
C83C C84C C85C C86C 177(3) . . . . ?
C84C C85C C86C C87C 0.0 . . . . ?
C85C C86C C87C C90C -174(4) . . . . ?
C85C C86C C87C C88C 0.0 . . . . ?
C90C C87C C88C C89C 173(5) . . . . ?
C86C C87C C88C C89C 0.0 . . . . ?
C87C C88C C89C C84C 0.0 . . . . ?
C85C C84C C89C C88C 0.0 . . . . ?
C83C C84C C89C C88C -177(4) . . . . ?
C86C C87C C90C N53C 87(5) . . . . ?
C88C C87C C90C N53C -86(5) . . . . ?
C54C N53C C90C C87C 78(5) . . . . ?
C52C N53C C90C C87C -90(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        45.09
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         5.366
_refine_diff_density_min         -2.040
_refine_diff_density_rms         0.357

# Attachment 'MOF-1011_SQUEEZE.cif'

data_MOF-1011_SQUEEZE
_database_code_depnum_ccdc_archive 'CCDC 746168'
#TrackingRef 'MOF-1011_SQUEEZE.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'mof1011 squeeze'
_chemical_melting_point          ?
_chemical_formula_moiety         'C164 H156 Cu2 N8 O28'
_chemical_formula_sum            'C164 H156 Cu2 N8 O28'
_chemical_formula_weight         2814.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   38.5784(10)
_cell_length_b                   13.5840(4)
_cell_length_c                   32.0739(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     16808.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    258(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.673
_cell_measurement_theta_max      44.70

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5912
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_T_max  0.381
_exptl_absorpt_process_details   'Sadabs (Bruker)'

_exptl_special_details           
;
A brown rod-shaped crystal (0.10 mm 0.05 mm 0.05 mm) of
MOF-1011 was placed in a 0.4 mm diameter borosilicate
capillary along with a small amount of mother liquor.
The capillary was flame sealed and mounted on a SMART
APEXII three circle diffractometer equipped with a CCD
area detector and operated at 1200 W power (40 kV, 30 mA)
to generate Cu radiation (1.5418 angstrom) while being
flash frozen to 258(2) K in a liquid N2 cooled stream
of nitrogen. Full hemispheres of data were collected
using the Bruker APEX2 software suite to carry out
overlapping phi and omega scans at two different
detector (2 theta) settings (2 theta = 28, 60 degree).
A total of 49428 reflections were collected, of which
12485 were unique and 8513 of these were greater than
2sigma(I). The range of theta was from 2.29 to 45.09
degree. Analysis of the data showed negligible decay
during collection. The structure was solved in the
orthorhombic Pca21 space group with Z = 4 using direct
methods. All atoms are refined isotropically with
hydrogen atoms generated as spheres riding the
coordinates of their parent atoms. Modeling the
Cu atoms anisotropically leads to non-positive
definite values for ellipsoids.

The data was collected at 258K rather than lower
temperature. For many extended framework structures,
we believe it is more reasonable to model against
data collected at elevated temperatures (258K,
rather than 100K to 173K), especially for crystals
mounted in a capillary with a small amount of solvents.
At cryogenic temperatures it was found that free solvent
in the crystal would freeze into non-ordered arrays
within the pore structure and the dataset did not improve.
;

_diffrn_ambient_temperature      258(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49428
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         45.09
_reflns_number_total             12485
_reflns_number_gt                8079
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex11'
_computing_cell_refinement       'Bruker Apex11'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Some atoms showed high Uiso before thermal constraints were applied.
Atoms with similar environment (for example, O108, O111, O114, O117,
O120 in the crown ethers) were set as the same temperature factor for
the refinement. After some mild thermal constraints, the Uiso of all
the atoms are below 0.33 in the MOF-1011 SQUEEZE.CIF. Considering the
small crystal
size and the poor data, the structure was expected to have elevated
reliability factors. Some bond length and bond angles exceed
the normal range. These poor
lengths and angles are due to insufficient constraints and the
esds are also high.

Attempts at further refinement resulted in non positive definite
Cu1 and Cu2 ellipsoids; thus Cu1 and Cu2 were refined isotropically
in the updated CIF files. The first four Q peaks are very close to Cu
atoms SHELX does
not suggest
splitting either of the Cu atom positions. It is possible that these
ellipsoids indicated that each copper atom occupies two positions,
each at partial occupancy; however, attempts to model them with partial
disorder did not succeed. The space group assignment was checked again,
and ADDSYMM does not suggest any higher symmetry space group. In the
asymmetric unit of MOF-1011, there are two sets of catenanes that are
not exactly the same as each other in the crystallographic view.
Although the Flack parameter is close to 0.5, we found that the crystal
does not have inversion twinning.

Possible anions in the structure are PF6- or NO3- or both. PF6- should
be easy to locate from the x-ray data if they are present, even with
some disorder. From the elemental analysis we conclude that the anions
in this structure are NO3- (three NO3- for every Cu atom). Nonetheless,
assignment and refinement of the extended structure of MOF-1011 gave
reasonable values for the more rigid parts, as judged by the resulting
bond and angle metrics which are chemically reasonable. Given the size
and contents of MOF-1011, with crown ethers, CBPQT4+ cyclophane, anions,
and guest molecules, the final refined structures have, expectedly,
elevated reliability factors in comparison with to those from small
molecule crystallography.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(12)
_refine_ls_number_reflns         12485
_refine_ls_number_parameters     500
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.2215
_refine_ls_R_factor_gt           0.1976
_refine_ls_wR_factor_ref         0.4854
_refine_ls_wR_factor_gt          0.4629
_refine_ls_goodness_of_fit_ref   1.829
_refine_ls_restrained_S_all      1.943
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.009

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 -0.075 2089.4 773.4
2 0.500 0.500 -0.128 2085.4 770.3
_platon_squeeze_details          
;
Orginial MOF-1011 CIF file and hkl was used to obtain a new hkp file.
;
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 0.79431(8) 0.98518(19) 0.56574(14) 0.0546(11) Uiso 1 1 d . . .
Cu2 Cu 0.54433(8) 1.0002(2) 0.61211(15) 0.0596(11) Uiso 1 1 d . . .
O1 O 0.4482(6) 0.9501(18) 1.0481(8) 0.139(8) Uiso 1 1 d . . .
O2 O 0.4512(5) 1.1125(18) 1.0505(8) 0.150(8) Uiso 1 1 d D . .
C3 C 0.4455(10) 1.022(2) 1.0310(6) 0.145(15) Uiso 1 1 d D . .
C4 C 0.4587(4) 1.0141(13) 0.9839(4) 0.062(7) Uiso 1 1 d GD . .
C5 C 0.4796(4) 1.0895(11) 0.9689(5) 0.109(10) Uiso 1 1 d G . .
H5 H 0.4866 1.1399 0.9867 0.131 Uiso 1 1 calc R . .
C6 C 0.4899(4) 1.0898(10) 0.9274(5) 0.114(10) Uiso 1 1 d G . .
H6 H 0.5039 1.1403 0.9174 0.136 Uiso 1 1 calc R . .
C7 C 0.4794(4) 1.0146(11) 0.9009(4) 0.035(5) Uiso 1 1 d G . .
C8 C 0.4585(4) 0.9391(10) 0.9159(5) 0.074(7) Uiso 1 1 d G . .
H8 H 0.4515 0.8888 0.8982 0.089 Uiso 1 1 calc R . .
C9 C 0.4482(4) 0.9388(11) 0.9574(5) 0.148(13) Uiso 1 1 d G . .
H9 H 0.4342 0.8883 0.9675 0.178 Uiso 1 1 calc R . .
C10 C 0.4937(7) 0.9999(17) 0.8572(10) 0.074(8) Uiso 1 1 d . . .
C11 C 0.5087(8) 1.0107(19) 0.8237(12) 0.100(10) Uiso 1 1 d . . .
C12 C 0.5230(4) 0.9980(12) 0.7872(4) 0.078(9) Uiso 1 1 d G . .
C13 C 0.5585(4) 1.0011(12) 0.7805(5) 0.098(10) Uiso 1 1 d G . .
H13 H 0.5737 1.0030 0.8030 0.117 Uiso 1 1 calc R . .
C14 C 0.5715(3) 1.0012(10) 0.7400(5) 0.053(6) Uiso 1 1 d G . .
C15 C 0.5488(4) 0.9982(9) 0.7063(4) 0.043(6) Uiso 1 1 d G . .
C16 C 0.5133(3) 0.9951(9) 0.7131(4) 0.040(6) Uiso 1 1 d G . .
H16 H 0.4981 0.9932 0.6905 0.048 Uiso 1 1 calc R . .
C17 C 0.5003(3) 0.9950(10) 0.7535(5) 0.047(6) Uiso 1 1 d G . .
C18 C 0.5632(7) 0.9969(16) 0.6708(9) 0.073(8) Uiso 1 1 d . . .
C19 C 0.5905(4) 1.0088(10) 0.6417(6) 0.017(4) Uiso 1 1 d . . .
C20 C 0.6221(3) 1.0269(10) 0.6215(4) 0.039(5) Uiso 1 1 d G . .
C21 C 0.6267(3) 1.0762(10) 0.5840(4) 0.052(6) Uiso 1 1 d G . .
H21 H 0.6083 1.1100 0.5720 0.062 Uiso 1 1 calc R . .
C22 C 0.6588(4) 1.0749(11) 0.5643(4) 0.116(10) Uiso 1 1 d G . .
H22 H 0.6619 1.1079 0.5392 0.140 Uiso 1 1 calc R . .
C23 C 0.6864(3) 1.0243(11) 0.5822(5) 0.060(7) Uiso 1 1 d GD . .
C24 C 0.6818(3) 0.9750(10) 0.6198(5) 0.055(6) Uiso 1 1 d G . .
H24 H 0.7002 0.9412 0.6318 0.067 Uiso 1 1 calc R . .
C25 C 0.6497(4) 0.9763(9) 0.6395(4) 0.073(7) Uiso 1 1 d G . .
H25 H 0.6466 0.9433 0.6646 0.088 Uiso 1 1 calc R . .
C26 C 0.7235(4) 1.0418(14) 0.5706(9) 0.113(10) Uiso 1 1 d D . .
O27 O 0.7330(5) 1.1153(14) 0.5475(6) 0.126(7) Uiso 1 1 d D . .
O28 O 0.7449(4) 0.9685(10) 0.5677(5) 0.070(4) Uiso 1 1 d D . .
O29 O 0.6071(3) 1.0040(7) 0.7348(4) 0.030(3) Uiso 1 1 d . . .
C30 C 0.6291(11) 1.027(3) 0.7715(16) 0.186(4) Uiso 1 1 d . . .
H30A H 0.6278 0.9733 0.7916 0.223 Uiso 1 1 calc R . .
H30B H 0.6211 1.0864 0.7849 0.223 Uiso 1 1 calc R . .
C31 C 0.6653(12) 1.039(3) 0.7568(15) 0.186(4) Uiso 1 1 d . . .
H31A H 0.6729 0.9780 0.7440 0.223 Uiso 1 1 calc R . .
H31B H 0.6800 1.0510 0.7808 0.223 Uiso 1 1 calc R . .
O32 O 0.6704(5) 1.1231(13) 0.7255(6) 0.102(6) Uiso 1 1 d . . .
C33 C 0.7061(10) 1.122(3) 0.7096(12) 0.186(4) Uiso 1 1 d D . .
H33A H 0.7122 1.0593 0.6973 0.223 Uiso 1 1 calc R . .
H33B H 0.7228 1.1396 0.7309 0.223 Uiso 1 1 calc R . .
C34 C 0.7018(10) 1.2017(19) 0.6776(12) 0.186(4) Uiso 1 1 d D . .
H34A H 0.7230 1.2077 0.6616 0.223 Uiso 1 1 calc R . .
H34B H 0.6833 1.1836 0.6585 0.223 Uiso 1 1 calc R . .
O35 O 0.6940(5) 1.2924(15) 0.6959(6) 0.123(7) Uiso 1 1 d D . .
C36 C 0.7148(5) 1.3430(17) 0.7175(9) 0.186(4) Uiso 1 1 d D . .
H36A H 0.7329 1.3621 0.6982 0.223 Uiso 1 1 calc R . .
H36B H 0.7253 1.2963 0.7365 0.223 Uiso 1 1 calc R . .
C37 C 0.7083(5) 1.4332(17) 0.7434(9) 0.186(4) Uiso 1 1 d RD . .
H37A H 0.7124 1.4120 0.7719 0.223 Uiso 1 1 d R . .
H37B H 0.7273 1.4771 0.7366 0.223 Uiso 1 1 d R . .
O38 O 0.6732(5) 1.4410(14) 0.7553(7) 0.135(7) Uiso 1 1 d D . .
C39 C 0.6567(8) 1.528(2) 0.7672(15) 0.186(4) Uiso 1 1 d D . .
H39A H 0.6579 1.5757 0.7445 0.223 Uiso 1 1 calc R . .
H39B H 0.6684 1.5565 0.7911 0.223 Uiso 1 1 calc R . .
C40 C 0.6195(8) 1.509(3) 0.7779(9) 0.186(4) Uiso 1 1 d D . .
H40A H 0.6163 1.4456 0.7915 0.223 Uiso 1 1 calc R . .
H40B H 0.6093 1.5607 0.7946 0.223 Uiso 1 1 calc R . .
O41 O 0.6076(6) 1.5088(14) 0.7367(9) 0.134(8) Uiso 1 1 d D . .
C42 C 0.5643(4) 1.5036(15) 0.7297(10) 0.135(13) Uiso 1 1 d G . .
C43 C 0.5436(7) 1.5011(15) 0.6942(7) 0.142(7) Uiso 1 1 d G . .
H43 H 0.5537 1.5039 0.6679 0.171 Uiso 1 1 calc R . .
C44 C 0.5078(7) 1.4946(15) 0.6980(8) 0.142(7) Uiso 1 1 d G . .
H44 H 0.4940 1.4929 0.6743 0.171 Uiso 1 1 calc R . .
C45 C 0.4926(4) 1.4905(15) 0.7373(10) 0.111(10) Uiso 1 1 d GD . .
C46 C 0.5133(7) 1.4930(16) 0.7728(7) 0.142(7) Uiso 1 1 d G . .
H46 H 0.5032 1.4903 0.7991 0.171 Uiso 1 1 calc R . .
C47 C 0.5491(6) 1.4996(17) 0.7690(8) 0.142(7) Uiso 1 1 d G . .
H47 H 0.5629 1.5013 0.7927 0.171 Uiso 1 1 calc R . .
O48 O 0.4515(5) 1.500(3) 0.7401(16) 0.331(10) Uiso 1 1 d D . .
C49 C 0.4341(5) 1.4176(17) 0.7244(10) 0.186(4) Uiso 1 1 d D . .
H49A H 0.4343 1.3674 0.7460 0.223 Uiso 1 1 calc R . .
H49B H 0.4476 1.3924 0.7013 0.223 Uiso 1 1 calc R . .
C50 C 0.3971(5) 1.4286(16) 0.7097(8) 0.186(4) Uiso 1 1 d D . .
H50A H 0.3928 1.4982 0.7055 0.223 Uiso 1 1 calc R . .
H50B H 0.3953 1.3970 0.6827 0.223 Uiso 1 1 calc R . .
O51 O 0.3706(5) 1.3917(16) 0.7349(8) 0.331(10) Uiso 1 1 d RD . .
C52 C 0.3596(8) 1.2938(15) 0.7378(10) 0.186(4) Uiso 1 1 d D . .
H52A H 0.3704 1.2588 0.7148 0.223 Uiso 1 1 calc R . .
H52B H 0.3349 1.2939 0.7324 0.223 Uiso 1 1 calc R . .
C53 C 0.3649(11) 1.2343(17) 0.7744(7) 0.186(4) Uiso 1 1 d D . .
H53A H 0.3466 1.2474 0.7943 0.223 Uiso 1 1 calc R . .
H53B H 0.3868 1.2519 0.7873 0.223 Uiso 1 1 calc R . .
O54 O 0.3651(11) 1.1204(15) 0.7631(8) 0.331(10) Uiso 1 1 d D A .
C55 C 0.3645(7) 1.1036(15) 0.7196(8) 0.186(4) Uiso 1 1 d D . .
H55A H 0.3855 1.1271 0.7064 0.223 Uiso 1 1 calc R A 1
H55B H 0.3446 1.1349 0.7067 0.223 Uiso 1 1 calc R A 1
C56 C 0.3614(7) 0.9725(15) 0.7170(8) 0.186(4) Uiso 1 1 d RD A 1
H56A H 0.3475 0.9467 0.7397 0.223 Uiso 1 1 d R A 1
H56B H 0.3514 0.9514 0.6907 0.223 Uiso 1 1 d R A 1
O57 O 0.3961(8) 0.9446(16) 0.7261(14) 0.331(10) Uiso 1 1 d D . .
C58 C 0.4180(8) 1.003(3) 0.7514(12) 0.186(4) Uiso 1 1 d D A .
H58A H 0.4233 0.9754 0.7785 0.223 Uiso 1 1 calc R . .
H58B H 0.4117 1.0721 0.7530 0.223 Uiso 1 1 calc R . .
C59 C 0.4432(11) 0.977(3) 0.7173(13) 0.186(4) Uiso 1 1 d D . .
H59A H 0.4403 0.9131 0.7045 0.223 Uiso 1 1 calc R A .
H59B H 0.4481 1.0290 0.6972 0.223 Uiso 1 1 calc R . .
O60 O 0.4638(13) 0.980(3) 0.7569(16) 0.331(10) Uiso 1 1 d D A .
O61 O 0.9803(5) 0.8817(15) 0.6291(6) 0.118(7) Uiso 1 1 d . . .
O62 O 0.9946(4) 1.0264(10) 0.6084(5) 0.069(4) Uiso 1 1 d . . .
C63 C 0.9748(4) 0.9619(19) 0.6113(8) 0.074(8) Uiso 1 1 d D . .
C64 C 0.9388(3) 0.9677(11) 0.5931(5) 0.065(7) Uiso 1 1 d GD . .
C65 C 0.9102(4) 0.9278(10) 0.6134(4) 0.070(7) Uiso 1 1 d G . .
H65 H 0.9132 0.8938 0.6383 0.084 Uiso 1 1 calc R . .
C66 C 0.8773(3) 0.9387(10) 0.5965(4) 0.073(7) Uiso 1 1 d G . .
H66 H 0.8582 0.9120 0.6100 0.088 Uiso 1 1 calc R . .
C67 C 0.8729(3) 0.9895(9) 0.5592(5) 0.038(5) Uiso 1 1 d G . .
C68 C 0.9015(4) 1.0295(9) 0.5389(4) 0.056(6) Uiso 1 1 d G . .
H68 H 0.8986 1.0635 0.5140 0.067 Uiso 1 1 calc R . .
C69 C 0.9344(3) 1.0186(10) 0.5559(5) 0.075(8) Uiso 1 1 d G . .
H69 H 0.9536 1.0453 0.5423 0.090 Uiso 1 1 calc R . .
C70 C 0.8360(5) 0.9860(11) 0.5478(6) 0.025(5) Uiso 1 1 d . . .
C71 C 0.8170(4) 0.9920(9) 0.5156(5) 0.004(4) Uiso 1 1 d . . .
C72 C 0.8027(3) 0.9918(8) 0.4691(3) 0.017(5) Uiso 1 1 d G . .
C73 C 0.8227(2) 0.9900(8) 0.4331(4) 0.040(6) Uiso 1 1 d G . .
C74 C 0.8067(3) 0.9925(8) 0.3942(3) 0.022(5) Uiso 1 1 d G . .
H74 H 0.8201 0.9913 0.3701 0.027 Uiso 1 1 calc R . .
C75 C 0.7708(3) 0.9968(8) 0.3914(3) 0.025(5) Uiso 1 1 d G . .
C76 C 0.7508(2) 0.9987(7) 0.4275(4) 0.021(5) Uiso 1 1 d G . .
C77 C 0.7667(3) 0.9962(7) 0.4663(3) 0.028(5) Uiso 1 1 d G . .
H77 H 0.7534 0.9974 0.4904 0.034 Uiso 1 1 calc R . .
C78 C 0.7547(4) 0.9925(10) 0.3493(5) 0.007(4) Uiso 1 1 d . . .
C79 C 0.7432(5) 0.9862(12) 0.3137(7) 0.041(6) Uiso 1 1 d . . .
C80 C 0.7300(6) 0.997(2) 0.2684(5) 0.151(6) Uiso 1 1 d G B .
C81 C 0.7395(5) 0.9170(15) 0.2437(8) 0.151(6) Uiso 1 1 d G . .
H81 H 0.7504 0.8627 0.2556 0.182 Uiso 1 1 calc R . .
C82 C 0.7328(6) 0.9185(15) 0.2011(8) 0.151(6) Uiso 1 1 d G B .
H82 H 0.7392 0.8653 0.1846 0.182 Uiso 1 1 calc R . .
C83 C 0.7166(6) 1.000(2) 0.1833(5) 0.151(6) Uiso 1 1 d GD . .
C84 C 0.7071(5) 1.0792(15) 0.2080(9) 0.151(6) Uiso 1 1 d G B 2
H84 H 0.6963 1.1335 0.1961 0.182 Uiso 1 1 calc R . .
C85 C 0.7138(6) 1.0777(16) 0.2506(8) 0.151(6) Uiso 1 1 d G . .
H85 H 0.7075 1.1310 0.2671 0.182 Uiso 1 1 calc R B 2
C86 C 0.7030(5) 1.0125(17) 0.1356(5) 0.039(6) Uiso 1 1 d D . .
O87 O 0.6995(7) 1.098(2) 0.1358(9) 0.182(11) Uiso 1 1 d . . .
O88 O 0.7047(4) 0.9472(13) 0.1285(5) 0.075(5) Uiso 1 1 d . . .
O89 O 0.7167(3) 0.9980(6) 0.4177(3) 0.012(3) Uiso 1 1 d . . .
C90 C 0.6922(5) 0.9998(12) 0.4512(6) 0.034(5) Uiso 1 1 d . . .
H90A H 0.6946 1.0609 0.4666 0.040 Uiso 1 1 calc R . .
H90B H 0.6969 0.9458 0.4701 0.040 Uiso 1 1 calc R . .
C91 C 0.6552(5) 0.9911(12) 0.4345(7) 0.047(6) Uiso 1 1 d D . .
H91A H 0.6386 0.9941 0.4571 0.056 Uiso 1 1 calc R . .
H91B H 0.6503 1.0436 0.4149 0.056 Uiso 1 1 calc R . .
O92 O 0.6541(5) 0.8989(11) 0.4146(5) 0.100(6) Uiso 1 1 d D . .
C93 C 0.6208(7) 0.874(4) 0.3999(15) 0.22(2) Uiso 1 1 d D . .
H93A H 0.6227 0.8492 0.3716 0.263 Uiso 1 1 calc R . .
H93B H 0.6064 0.9325 0.3993 0.263 Uiso 1 1 calc R . .
C94 C 0.6048(12) 0.801(3) 0.4254(14) 0.22(2) Uiso 1 1 d D . .
H94A H 0.6021 0.8314 0.4526 0.259 Uiso 1 1 calc R . .
H94B H 0.5815 0.7933 0.4144 0.259 Uiso 1 1 calc R . .
O95 O 0.6170(6) 0.7056(19) 0.4329(7) 0.151(8) Uiso 1 1 d D . .
C96 C 0.6069(12) 0.646(3) 0.4669(13) 0.23(2) Uiso 1 1 d D . .
H96A H 0.5818 0.6457 0.4665 0.279 Uiso 1 1 calc R . .
H96B H 0.6136 0.6824 0.4917 0.279 Uiso 1 1 calc R . .
C97 C 0.6178(8) 0.542(3) 0.4743(18) 0.23(2) Uiso 1 1 d D . .
H97A H 0.6048 0.5114 0.4968 0.280 Uiso 1 1 calc R . .
H97B H 0.6159 0.5019 0.4493 0.280 Uiso 1 1 calc R . .
O98 O 0.6523(6) 0.5591(15) 0.4855(7) 0.132(7) Uiso 1 1 d D . .
C99 C 0.6573(7) 0.4597(16) 0.4947(11) 0.124(11) Uiso 1 1 d D . .
H99A H 0.6514 0.4134 0.4728 0.149 Uiso 1 1 calc R . .
H99B H 0.6497 0.4384 0.5221 0.149 Uiso 1 1 calc R . .
C100 C 0.6928(8) 0.504(3) 0.4925(10) 0.183(18) Uiso 1 1 d D . .
H10L H 0.6896 0.5742 0.4973 0.220 Uiso 1 1 calc R . .
H10M H 0.7052 0.4794 0.5167 0.220 Uiso 1 1 calc R . .
O101 O 0.7162(5) 0.4972(10) 0.4590(6) 0.085(5) Uiso 1 1 d D . .
C102 C 0.7502(3) 0.4962(10) 0.4598(6) 0.085(8) Uiso 1 1 d G . .
C103 C 0.7616(4) 0.4950(11) 0.4187(5) 0.066(7) Uiso 1 1 d G . .
H103 H 0.7456 0.4965 0.3970 0.079 Uiso 1 1 calc R . .
C104 C 0.7969(5) 0.4914(12) 0.4100(5) 0.104(10) Uiso 1 1 d G . .
H104 H 0.8045 0.4905 0.3825 0.125 Uiso 1 1 calc R . .
C105 C 0.8208(3) 0.4891(11) 0.4425(6) 0.086(9) Uiso 1 1 d G . .
C106 C 0.8094(4) 0.4904(10) 0.4836(5) 0.069(7) Uiso 1 1 d G . .
H106 H 0.8253 0.4888 0.5053 0.083 Uiso 1 1 calc R . .
C107 C 0.7741(4) 0.4939(11) 0.4923(5) 0.075(8) Uiso 1 1 d G . .
H107 H 0.7665 0.4948 0.5198 0.090 Uiso 1 1 calc R . .
O108 O 0.8545(6) 0.4894(13) 0.4464(8) 0.124(3) Uiso 1 1 d . . .
C109 C 0.8707(9) 0.485(2) 0.4063(11) 0.110(4) Uiso 1 1 d . . .
H10N H 0.8603 0.4317 0.3904 0.132 Uiso 1 1 calc R . .
H10O H 0.8662 0.5458 0.3915 0.132 Uiso 1 1 calc R . .
C110 C 0.9017(8) 0.472(2) 0.4083(11) 0.110(4) Uiso 1 1 d . . .
H11L H 0.9106 0.4590 0.3805 0.132 Uiso 1 1 calc R . .
H11M H 0.9063 0.4139 0.4252 0.132 Uiso 1 1 calc R . .
O111 O 0.9233(5) 0.5704(14) 0.4291(6) 0.124(3) Uiso 1 1 d . . .
C112 C 0.9569(7) 0.5497(13) 0.4496(10) 0.110(4) Uiso 1 1 d D . .
H11N H 0.9751 0.5242 0.4319 0.132 Uiso 1 1 calc R . .
H11O H 0.9558 0.5177 0.4766 0.132 Uiso 1 1 calc R . .
C113 C 0.9519(4) 0.6592(11) 0.4494(6) 0.110(4) Uiso 1 1 d D . .
H11P H 0.9694 0.6853 0.4306 0.132 Uiso 1 1 calc R . .
H11Q H 0.9297 0.6710 0.4362 0.132 Uiso 1 1 calc R . .
O114 O 0.9527(4) 0.7189(11) 0.4850(6) 0.124(3) Uiso 1 1 d RD . .
C115 C 0.9630(7) 0.8089(15) 0.5020(7) 0.110(4) Uiso 1 1 d D . .
H11R H 0.9873 0.8088 0.5099 0.132 Uiso 1 1 calc R . .
H11S H 0.9489 0.8275 0.5257 0.132 Uiso 1 1 calc R . .
C116 C 0.9563(7) 0.873(2) 0.4647(8) 0.110(4) Uiso 1 1 d D . .
H11T H 0.9651 0.9383 0.4715 0.132 Uiso 1 1 calc R . .
H11U H 0.9704 0.8483 0.4421 0.132 Uiso 1 1 calc R . .
O117 O 0.9236(5) 0.8862(15) 0.4492(7) 0.124(3) Uiso 1 1 d . . .
C118 C 0.9184(8) 0.964(2) 0.4224(11) 0.110(4) Uiso 1 1 d . . .
H11V H 0.9330 0.9540 0.3982 0.132 Uiso 1 1 calc R . .
H11W H 0.9260 1.0234 0.4361 0.132 Uiso 1 1 calc R . .
C119 C 0.8814(8) 0.979(2) 0.4074(11) 0.110(4) Uiso 1 1 d . . .
H11X H 0.8743 0.9250 0.3897 0.132 Uiso 1 1 calc R . .
H11Y H 0.8799 1.0397 0.3914 0.132 Uiso 1 1 calc R . .
O120 O 0.8583(6) 0.9851(14) 0.4456(8) 0.124(3) Uiso 1 1 d . . .
C1C C 0.8364(5) 0.2421(12) 0.4631(4) 0.091(9) Uiso 1 1 d G . .
H1J H 0.8427 0.2410 0.4351 0.109 Uiso 1 1 calc R . .
C2C C 0.8617(3) 0.2483(13) 0.4938(6) 0.135(12) Uiso 1 1 d G . .
H2J H 0.8850 0.2513 0.4864 0.162 Uiso 1 1 calc R . .
N3C N 0.8522(4) 0.2500(12) 0.5356(5) 0.120(9) Uiso 1 1 d G . .
C4C C 0.8174(5) 0.2455(12) 0.5467(4) 0.070(7) Uiso 1 1 d G . .
H4J H 0.8111 0.2466 0.5747 0.083 Uiso 1 1 calc R . .
C5C C 0.7921(3) 0.2393(12) 0.5160(6) 0.102(9) Uiso 1 1 d G . .
H5J H 0.7688 0.2363 0.5234 0.122 Uiso 1 1 calc R . .
C6C C 0.8016(4) 0.2376(11) 0.4742(5) 0.062(6) Uiso 1 1 d GD . .
C7C C 0.7728(4) 0.2370(11) 0.4433(4) 0.067(7) Uiso 1 1 d GD . .
C8C C 0.7834(3) 0.2421(11) 0.4020(5) 0.064(7) Uiso 1 1 d G . .
H8J H 0.8069 0.2376 0.3955 0.077 Uiso 1 1 calc R . .
C9C C 0.7591(5) 0.2541(11) 0.3704(4) 0.078(8) Uiso 1 1 d G . .
H9J H 0.7663 0.2575 0.3428 0.094 Uiso 1 1 calc R . .
N10C N 0.7241(4) 0.2608(13) 0.3802(5) 0.186(13) Uiso 1 1 d GD . .
C11C C 0.7134(3) 0.2557(13) 0.4215(6) 0.100(9) Uiso 1 1 d G . .
H11J H 0.6900 0.2602 0.4280 0.119 Uiso 1 1 calc R . .
C12C C 0.7377(4) 0.2438(12) 0.4531(4) 0.090(9) Uiso 1 1 d G . .
H12J H 0.7306 0.2403 0.4807 0.108 Uiso 1 1 calc R . .
C13C C 0.6962(6) 0.2765(12) 0.3531(9) 0.136(12) Uiso 1 1 d D . .
H13J H 0.6751 0.2485 0.3645 0.164 Uiso 1 1 calc R . .
H13K H 0.7007 0.2465 0.3262 0.164 Uiso 1 1 calc R . .
C14C C 0.6929(5) 0.3855(10) 0.3489(7) 0.088(8) Uiso 1 1 d GD . .
C15C C 0.6726(5) 0.4356(15) 0.3777(6) 0.130(11) Uiso 1 1 d G . .
H15J H 0.6594 0.4006 0.3970 0.155 Uiso 1 1 calc R . .
C16C C 0.6720(5) 0.5379(15) 0.3777(7) 0.126(11) Uiso 1 1 d G . .
H16J H 0.6584 0.5714 0.3970 0.152 Uiso 1 1 calc R . .
C17C C 0.6916(6) 0.5901(10) 0.3489(8) 0.126(11) Uiso 1 1 d G . .
C18C C 0.7119(6) 0.5400(15) 0.3201(7) 0.137(12) Uiso 1 1 d G . .
H18J H 0.7251 0.5749 0.3008 0.164 Uiso 1 1 calc R . .
C19C C 0.7125(5) 0.4377(15) 0.3200(7) 0.137(12) Uiso 1 1 d G . .
H19J H 0.7261 0.4041 0.3007 0.164 Uiso 1 1 calc R . .
C21C C 0.6981(5) 0.7053(16) 0.3523(7) 0.080(8) Uiso 1 1 d D . .
H21J H 0.7040 0.7305 0.3249 0.095 Uiso 1 1 calc R . .
H21K H 0.6767 0.7369 0.3609 0.095 Uiso 1 1 calc R . .
N22C N 0.7242(4) 0.7313(12) 0.3802(5) 0.125(9) Uiso 1 1 d GD . .
C23C C 0.7146(3) 0.7350(12) 0.4220(6) 0.117(10) Uiso 1 1 d G . .
H23J H 0.6914 0.7305 0.4294 0.140 Uiso 1 1 calc R . .
C24C C 0.7398(4) 0.7457(10) 0.4527(4) 0.055(6) Uiso 1 1 d G . .
H24J H 0.7333 0.7482 0.4806 0.066 Uiso 1 1 calc R . .
C25C C 0.7745(4) 0.7525(11) 0.4416(5) 0.058(6) Uiso 1 1 d G . .
C26C C 0.7841(3) 0.7487(12) 0.3999(5) 0.142(13) Uiso 1 1 d G . .
H26J H 0.8074 0.7533 0.3925 0.171 Uiso 1 1 calc R . .
C27C C 0.7590(5) 0.7381(11) 0.3692(4) 0.057(6) Uiso 1 1 d G . .
H27J H 0.7654 0.7356 0.3413 0.068 Uiso 1 1 calc R . .
C28C C 0.8014(3) 0.7425(10) 0.4714(4) 0.046(6) Uiso 1 1 d G . .
C29C C 0.7924(3) 0.7397(10) 0.5133(5) 0.057(6) Uiso 1 1 d G . .
H29J H 0.7693 0.7448 0.5212 0.069 Uiso 1 1 calc R . .
C30C C 0.8180(4) 0.7292(11) 0.5436(3) 0.083(8) Uiso 1 1 d G . .
H30J H 0.8120 0.7273 0.5716 0.099 Uiso 1 1 calc R . .
N31C N 0.8526(4) 0.7215(11) 0.5318(4) 0.103(8) Uiso 1 1 d G . .
C32C C 0.8616(3) 0.7244(10) 0.4899(5) 0.063(7) Uiso 1 1 d G . .
H32J H 0.8847 0.7193 0.4821 0.076 Uiso 1 1 calc R . .
C33C C 0.8360(4) 0.7349(10) 0.4597(4) 0.063(7) Uiso 1 1 d G . .
H33J H 0.8421 0.7368 0.4316 0.075 Uiso 1 1 calc R . .
C34C C 0.8761(6) 0.6824(16) 0.5697(8) 0.081(8) Uiso 1 1 d . . .
H34J H 0.8981 0.7171 0.5682 0.098 Uiso 1 1 calc R . .
H34K H 0.8650 0.7027 0.5954 0.098 Uiso 1 1 calc R . .
C35C C 0.8829(6) 0.5929(10) 0.5731(7) 0.123(5) Uiso 1 1 d G . .
C36C C 0.9083(5) 0.5461(15) 0.5496(7) 0.123(5) Uiso 1 1 d G . .
H36J H 0.9252 0.5831 0.5360 0.148 Uiso 1 1 calc R . .
C37C C 0.9086(5) 0.4440(15) 0.5465(7) 0.123(5) Uiso 1 1 d G . .
H37J H 0.9256 0.4127 0.5308 0.148 Uiso 1 1 calc R . .
C38C C 0.8834(6) 0.3887(10) 0.5668(7) 0.123(5) Uiso 1 1 d G . .
C39C C 0.8580(5) 0.4355(15) 0.5903(7) 0.123(5) Uiso 1 1 d G . .
H39J H 0.8412 0.3985 0.6039 0.148 Uiso 1 1 calc R . .
C40C C 0.8577(5) 0.5376(15) 0.5935(7) 0.123(5) Uiso 1 1 d G . .
H40J H 0.8407 0.5688 0.6092 0.148 Uiso 1 1 calc R . .
C41C C 0.8784(8) 0.294(2) 0.5672(11) 0.127(11) Uiso 1 1 d . . .
H41J H 0.8708 0.2758 0.5950 0.152 Uiso 1 1 calc R . .
H41K H 0.9006 0.2623 0.5627 0.152 Uiso 1 1 calc R . .
C51C C 0.4921(5) 0.2464(13) 0.7232(4) 0.121(11) Uiso 1 1 d G . .
H51J H 0.4876 0.2472 0.6947 0.146 Uiso 1 1 calc R . .
C52C C 0.4647(4) 0.2440(12) 0.7514(6) 0.082(8) Uiso 1 1 d G . .
H52J H 0.4420 0.2432 0.7417 0.099 Uiso 1 1 calc R . .
N53C N 0.4714(4) 0.2427(11) 0.7940(5) 0.091(7) Uiso 1 1 d G . .
C54C C 0.5053(4) 0.2439(12) 0.8084(4) 0.084(8) Uiso 1 1 d G . .
H54J H 0.5098 0.2431 0.8369 0.101 Uiso 1 1 calc R . .
C55C C 0.5327(3) 0.2463(12) 0.7802(6) 0.076(8) Uiso 1 1 d G . .
H55J H 0.5554 0.2471 0.7898 0.092 Uiso 1 1 calc R . .
C56C C 0.5261(4) 0.2476(12) 0.7376(5) 0.078(8) Uiso 1 1 d G . .
C57C C 0.5538(4) 0.2469(13) 0.6989(6) 0.121(11) Uiso 1 1 d G . .
C58C C 0.5867(5) 0.2695(13) 0.7141(4) 0.097(9) Uiso 1 1 d G . .
H58J H 0.5906 0.2715 0.7427 0.116 Uiso 1 1 calc R . .
C59C C 0.6136(4) 0.2891(12) 0.6865(5) 0.120(11) Uiso 1 1 d GD . .
H59J H 0.6355 0.3042 0.6966 0.144 Uiso 1 1 calc R . .
N60C N 0.6077(4) 0.2860(11) 0.6437(5) 0.107(8) Uiso 1 1 d GD . .
C61C C 0.5749(5) 0.2634(13) 0.6286(4) 0.28(3) Uiso 1 1 d G . .
H61J H 0.5709 0.2614 0.6000 0.334 Uiso 1 1 calc R . .
C62C C 0.5479(3) 0.2439(13) 0.6562(6) 0.073(7) Uiso 1 1 d G . .
H62J H 0.5260 0.2288 0.6461 0.087 Uiso 1 1 calc R . .
C63C C 0.6401(4) 0.3418(18) 0.6337(9) 0.213(14) Uiso 1 1 d D . .
H63J H 0.6549 0.3052 0.6148 0.255 Uiso 1 1 calc R . .
H63K H 0.6530 0.3580 0.6587 0.255 Uiso 1 1 calc R . .
C64C C 0.6255(6) 0.4320(9) 0.6133(7) 0.145(6) Uiso 1 1 d GD . .
C65C C 0.6466(5) 0.4862(17) 0.6399(7) 0.145(6) Uiso 1 1 d G . .
H65J H 0.6645 0.4552 0.6542 0.174 Uiso 1 1 calc R . .
C66C C 0.6411(6) 0.5865(17) 0.6450(7) 0.145(6) Uiso 1 1 d G . .
H66J H 0.6552 0.6227 0.6627 0.174 Uiso 1 1 calc R . .
C67C C 0.6143(6) 0.6328(11) 0.6235(8) 0.145(6) Uiso 1 1 d GD . .
C68C C 0.5931(5) 0.5787(16) 0.5970(8) 0.145(6) Uiso 1 1 d G . .
H68J H 0.5752 0.6096 0.5827 0.174 Uiso 1 1 calc R . .
C69C C 0.5987(6) 0.4783(15) 0.5919(7) 0.145(6) Uiso 1 1 d G . .
H69J H 0.5846 0.4421 0.5741 0.174 Uiso 1 1 calc R . .
C70C C 0.6056(7) 0.7364(13) 0.6372(8) 0.095(9) Uiso 1 1 d D . .
H70J H 0.6274 0.7664 0.6454 0.115 Uiso 1 1 calc R . .
H70K H 0.5980 0.7708 0.6124 0.115 Uiso 1 1 calc R . .
N71C N 0.5828(7) 0.7598(19) 0.6671(9) 0.230(17) Uiso 1 1 d G . .
C72C C 0.5910(4) 0.7572(16) 0.7093(10) 0.155(7) Uiso 1 1 d G . .
H72J H 0.6140 0.7579 0.7177 0.186 Uiso 1 1 calc R . .
C73C C 0.5647(6) 0.7533(16) 0.7388(6) 0.155(7) Uiso 1 1 d G . .
H73J H 0.5701 0.7515 0.7670 0.186 Uiso 1 1 calc R . .
C74C C 0.5302(5) 0.7521(14) 0.7262(7) 0.077(8) Uiso 1 1 d GD . .
C75C C 0.5221(5) 0.7548(17) 0.6839(8) 0.201(18) Uiso 1 1 d G . .
H75J H 0.4990 0.7540 0.6755 0.241 Uiso 1 1 calc R . .
C76C C 0.5484(8) 0.759(2) 0.6544(5) 0.199(18) Uiso 1 1 d G . .
H76C H 0.5429 0.7604 0.6262 0.238 Uiso 1 1 calc R . .
C77C C 0.5008(5) 0.7448(16) 0.7570(7) 0.134(12) Uiso 1 1 d GD . .
C78C C 0.5155(4) 0.7358(17) 0.7964(9) 0.155(7) Uiso 1 1 d G . .
H78J H 0.5392 0.7442 0.7998 0.186 Uiso 1 1 calc R . .
C79C C 0.4947(7) 0.7142(17) 0.8305(6) 0.155(7) Uiso 1 1 d G . .
H79J H 0.5045 0.7082 0.8569 0.186 Uiso 1 1 calc R . .
N80C N 0.4592(7) 0.7016(17) 0.8253(6) 0.225(17) Uiso 1 1 d GD . .
C81C C 0.4445(4) 0.7106(15) 0.7859(8) 0.143(12) Uiso 1 1 d G . .
H81J H 0.4207 0.7022 0.7824 0.171 Uiso 1 1 calc R . .
C82C C 0.4653(6) 0.7322(14) 0.7517(6) 0.096(9) Uiso 1 1 d G . .
H82J H 0.4555 0.7382 0.7254 0.115 Uiso 1 1 calc R . .
C83C C 0.4324(7) 0.6715(14) 0.8519(10) 0.145(12) Uiso 1 1 d D . .
H83J H 0.4099 0.6908 0.8413 0.174 Uiso 1 1 calc R . .
H83K H 0.4354 0.6973 0.8799 0.174 Uiso 1 1 calc R . .
C84C C 0.4373(7) 0.5621(13) 0.8506(9) 0.154(6) Uiso 1 1 d GD . .
C85C C 0.4156(6) 0.510(2) 0.8238(8) 0.154(6) Uiso 1 1 d G . .
H85J H 0.3993 0.5436 0.8078 0.185 Uiso 1 1 calc R . .
C86C C 0.4182(6) 0.408(2) 0.8211(7) 0.154(6) Uiso 1 1 d G . .
H86J H 0.4037 0.3736 0.8032 0.185 Uiso 1 1 calc R . .
C87C C 0.4426(7) 0.3584(12) 0.8450(9) 0.154(6) Uiso 1 1 d G . .
C88C C 0.4643(6) 0.410(2) 0.8718(8) 0.154(6) Uiso 1 1 d G . .
H88J H 0.4805 0.3769 0.8878 0.185 Uiso 1 1 calc R . .
C89C C 0.4616(6) 0.5121(19) 0.8745(8) 0.154(6) Uiso 1 1 d G . .
H89J H 0.4761 0.5469 0.8924 0.185 Uiso 1 1 calc R . .
C90C C 0.4465(12) 0.268(3) 0.8334(15) 0.213(14) Uiso 1 1 d . . .
H90J H 0.4237 0.2419 0.8273 0.255 Uiso 1 1 calc R . .
H90K H 0.4553 0.2317 0.8572 0.255 Uiso 1 1 calc R . .

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C70 1.708(18) . ?
Cu1 C71 1.833(16) . ?
Cu1 O28 1.922(15) . ?
Cu1 O88 2.080(17) 4_655 ?
Cu1 C86 2.272(18) 4_655 ?
Cu2 O62 1.955(16) 3_475 ?
Cu2 C18 2.02(3) . ?
Cu2 C19 2.023(17) . ?
Cu2 O1 2.18(2) 2_674 ?
O1 C3 1.12(3) . ?
O1 Cu2 2.18(2) 2_675 ?
O2 C3 1.398(10) . ?
C3 C4 1.597(11) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 C10 1.52(3) . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.23(4) . ?
C11 C12 1.30(4) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 O29 1.385(14) . ?
C14 C15 1.3900 . ?
C15 C18 1.27(3) . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 O60 1.43(5) . ?
C18 C19 1.42(3) . ?
C19 C20 1.402(19) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 C26 1.501(10) . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 O28 1.295(10) . ?
C26 O27 1.296(10) . ?
O29 C30 1.48(5) . ?
C30 C31 1.48(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O32 1.53(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
O32 C33 1.47(4) . ?
C33 C34 1.502(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O35 1.399(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
O35 C36 1.263(16) . ?
C36 C37 1.5003 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O38 1.411(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
O38 C39 1.402(10) . ?
C39 C40 1.499(11) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O41 1.399(11) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
O41 C42 1.69(3) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 O48 1.596(10) . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
O48 C49 1.397(10) . ?
C49 C50 1.510(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 O51 1.3961 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
O51 C52 1.399(10) . ?
C52 C53 1.44(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 O54 1.589(15) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
O54 C55 1.414(10) . ?
C55 C56 1.7856 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O57 1.422(10) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
O57 C58 1.415(10) . ?
C58 C59 1.505(11) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 O60 1.499(11) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
O61 C63 1.25(2) . ?
O62 C63 1.17(2) . ?
O62 Cu2 1.955(16) 3_575 ?
C63 C64 1.507(10) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 C68 1.3900 . ?
C67 C70 1.47(2) . ?
C68 C69 1.3900 . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C71 1.27(2) . ?
C71 C72 1.592(18) . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 C74 1.3900 . ?
C73 O120 1.44(2) . ?
C74 C75 1.3900 . ?
C74 H74 0.9300 . ?
C75 C76 1.3900 . ?
C75 C78 1.488(19) . ?
C76 O89 1.352(13) . ?
C76 C77 1.3900 . ?
C77 H77 0.9300 . ?
C78 C79 1.23(2) . ?
C79 C80 1.55(3) . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C81 C82 1.3900 . ?
C81 H81 0.9300 . ?
C82 C83 1.3900 . ?
C82 H82 0.9300 . ?
C83 C84 1.3900 . ?
C83 C86 1.628(10) . ?
C84 C85 1.3900 . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C86 O88 0.92(2) . ?
C86 O87 1.17(3) . ?
C86 Cu1 2.272(18) 4_654 ?
O88 Cu1 2.080(17) 4_654 ?
O89 C90 1.43(2) . ?
C90 C91 1.53(3) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 O92 1.406(10) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
O92 C93 1.409(11) . ?
C93 C94 1.42(5) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 O95 1.40(3) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
O95 C96 1.410(10) . ?
C96 C97 1.501(11) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 O98 1.399(11) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
O98 C99 1.396(10) . ?
C99 C100 1.501(11) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 O101 1.406(11) . ?
C100 H10L 0.9700 . ?
C100 H10M 0.9700 . ?
O101 C102 1.31(2) . ?
C102 C103 1.3900 . ?
C102 C107 1.3900 . ?
C103 C104 1.3900 . ?
C103 H103 0.9300 . ?
C104 C105 1.3900 . ?
C104 H104 0.9300 . ?
C105 O108 1.31(2) . ?
C105 C106 1.3900 . ?
C106 C107 1.3900 . ?
C106 H106 0.9300 . ?
C107 H107 0.9300 . ?
O108 C109 1.43(4) . ?
C109 C110 1.21(3) . ?
C109 H10N 0.9700 . ?
C109 H10O 0.9700 . ?
C110 O111 1.72(3) . ?
C110 H11L 0.9700 . ?
C110 H11M 0.9700 . ?
O111 C112 1.48(3) . ?
C112 C113 1.499(10) . ?
C112 H11N 0.9700 . ?
C112 H11O 0.9700 . ?
C113 O114 1.4014 . ?
C113 H11P 0.9700 . ?
C113 H11Q 0.9700 . ?
O114 C115 1.396(10) . ?
C115 C116 1.504(10) . ?
C115 H11R 0.9700 . ?
C115 H11S 0.9700 . ?
C116 O117 1.37(3) . ?
C116 H11T 0.9700 . ?
C116 H11U 0.9700 . ?
O117 C118 1.37(3) . ?
C118 C119 1.52(4) . ?
C118 H11V 0.9700 . ?
C118 H11W 0.9700 . ?
C119 O120 1.52(4) . ?
C119 H11X 0.9700 . ?
C119 H11Y 0.9700 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C1C H1J 0.9300 . ?
C2C N3C 1.3900 . ?
C2C H2J 0.9300 . ?
N3C C4C 1.3900 . ?
N3C C41C 1.55(3) . ?
C4C C5C 1.3900 . ?
C4C H4J 0.9300 . ?
C5C C6C 1.3900 . ?
C5C H5J 0.9300 . ?
C6C C7C 1.489(9) . ?
C7C C8C 1.3900 . ?
C7C C12C 1.3900 . ?
C8C C9C 1.3900 . ?
C8C H8J 0.9300 . ?
C9C N10C 1.3900 . ?
C9C H9J 0.9300 . ?
N10C C11C 1.3900 . ?
N10C C13C 1.399(10) . ?
C11C C12C 1.3900 . ?
C11C H11J 0.9300 . ?
C12C H12J 0.9300 . ?
C13C C14C 1.492(10) . ?
C13C H13J 0.9700 . ?
C13C H13K 0.9700 . ?
C14C C15C 1.3900 . ?
C14C C19C 1.3900 . ?
C15C C16C 1.3900 . ?
C15C H15J 0.9300 . ?
C16C C17C 1.3900 . ?
C16C H16J 0.9300 . ?
C17C C18C 1.3900 . ?
C17C C21C 1.59(2) . ?
C18C C19C 1.3900 . ?
C18C H18J 0.9300 . ?
C19C H19J 0.9300 . ?
C21C N22C 1.394(10) . ?
C21C H21J 0.9700 . ?
C21C H21K 0.9700 . ?
N22C C23C 1.3900 . ?
N22C C27C 1.3900 . ?
C23C C24C 1.3900 . ?
C23C H23J 0.9300 . ?
C24C C25C 1.3900 . ?
C24C H24J 0.9300 . ?
C25C C26C 1.3900 . ?
C25C C28C 1.417(15) . ?
C26C C27C 1.3900 . ?
C26C H26J 0.9300 . ?
C27C H27J 0.9300 . ?
C28C C29C 1.3900 . ?
C28C C33C 1.3900 . ?
C29C C30C 1.3900 . ?
C29C H29J 0.9300 . ?
C30C N31C 1.3900 . ?
C30C H30J 0.9300 . ?
N31C C32C 1.3900 . ?
N31C C34C 1.61(2) . ?
C32C C33C 1.3900 . ?
C32C H32J 0.9300 . ?
C33C H33J 0.9300 . ?
C34C C35C 1.25(2) . ?
C34C H34J 0.9700 . ?
C34C H34K 0.9700 . ?
C35C C36C 1.3900 . ?
C35C C40C 1.3900 . ?
C36C C37C 1.3900 . ?
C36C H36J 0.9300 . ?
C37C C38C 1.3900 . ?
C37C H37J 0.9300 . ?
C38C C41C 1.30(3) . ?
C38C C39C 1.3900 . ?
C39C C40C 1.3900 . ?
C39C H39J 0.9300 . ?
C40C H40J 0.9300 . ?
C41C H41J 0.9700 . ?
C41C H41K 0.9700 . ?
C51C C52C 1.3900 . ?
C51C C56C 1.3900 . ?
C51C H51J 0.9300 . ?
C52C N53C 1.3900 . ?
C52C H52J 0.9300 . ?
N53C C54C 1.3900 . ?
N53C C90C 1.62(5) . ?
C54C C55C 1.3900 . ?
C54C H54J 0.9300 . ?
C55C C56C 1.3900 . ?
C55C H55J 0.9300 . ?
C56C C57C 1.639(17) . ?
C57C C58C 1.3900 . ?
C57C C62C 1.3900 . ?
C58C C59C 1.3900 . ?
C58C H58J 0.9300 . ?
C59C N60C 1.3900 . ?
C59C H59J 0.9300 . ?
N60C C61C 1.3900 . ?
N60C C63C 1.497(10) . ?
C61C C62C 1.3900 . ?
C61C H61J 0.9300 . ?
C62C H62J 0.9300 . ?
C63C C64C 1.500(8) . ?
C63C C65C 1.99(4) . ?
C63C H63J 0.9700 . ?
C63C H63K 0.9700 . ?
C64C C65C 1.3900 . ?
C64C C69C 1.3900 . ?
C65C C66C 1.3900 . ?
C65C H65J 0.9300 . ?
C66C C67C 1.3900 . ?
C66C H66J 0.9300 . ?
C67C C68C 1.3900 . ?
C67C C70C 1.513(10) . ?
C68C C69C 1.3900 . ?
C68C H68J 0.9300 . ?
C69C H69J 0.9300 . ?
C70C N71C 1.34(3) . ?
C70C H70J 0.9700 . ?
C70C H70K 0.9700 . ?
N71C C72C 1.3900 . ?
N71C C76C 1.3900 . ?
C72C C73C 1.3900 . ?
C72C H72J 0.9300 . ?
C73C C74C 1.3900 . ?
C73C H73J 0.9300 . ?
C74C C75C 1.3900 . ?
C74C C77C 1.508(10) . ?
C75C C76C 1.3900 . ?
C75C H75J 0.9300 . ?
C76C H76C 0.9300 . ?
C77C C78C 1.3900 . ?
C77C C82C 1.3900 . ?
C78C C79C 1.3900 . ?
C78C H78J 0.9300 . ?
C79C N80C 1.3900 . ?
C79C H79J 0.9300 . ?
N80C C81C 1.3900 . ?
N80C C83C 1.399(10) . ?
C81C C82C 1.3900 . ?
C81C H81J 0.9300 . ?
C82C H82J 0.9300 . ?
C83C C84C 1.499(10) . ?
C83C H83J 0.9700 . ?
C83C H83K 0.9700 . ?
C84C C85C 1.3900 . ?
C84C C89C 1.3900 . ?
C85C C86C 1.3900 . ?
C85C H85J 0.9300 . ?
C86C C87C 1.3900 . ?
C86C H86J 0.9300 . ?
C87C C90C 1.29(4) . ?
C87C C88C 1.3900 . ?
C88C C89C 1.3900 . ?
C88C H88J 0.9300 . ?
C89C H89J 0.9300 . ?
C90C H90J 0.9700 . ?
C90C H90K 0.9700 . ?

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
C70 Cu1 C71 41.7(7) . . ?
C70 Cu1 O28 161.1(8) . . ?
C71 Cu1 O28 120.6(7) . . ?
C70 Cu1 O88 108.1(8) . 4_655 ?
C71 Cu1 O88 148.6(7) . 4_655 ?
O28 Cu1 O88 87.5(7) . 4_655 ?
C70 Cu1 C86 106.7(8) . 4_655 ?
C71 Cu1 C86 146.4(7) . 4_655 ?
O28 Cu1 C86 91.9(7) . 4_655 ?
O88 Cu1 C86 23.8(5) 4_655 4_655 ?
O62 Cu2 C18 114.0(9) 3_475 . ?
O62 Cu2 C19 154.6(7) 3_475 . ?
C18 Cu2 C19 41.1(9) . . ?
O62 Cu2 O1 97.5(8) 3_475 2_674 ?
C18 Cu2 O1 146.8(10) . 2_674 ?
C19 Cu2 O1 107.9(8) . 2_674 ?
C3 O1 Cu2 101.6(18) . 2_675 ?
O1 C3 O2 122(3) . . ?
O1 C3 C4 112(2) . . ?
O2 C3 C4 116(2) . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C3 117.5(16) . . ?
C9 C4 C3 122.3(16) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 C10 115.6(14) . . ?
C6 C7 C10 123.7(14) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C11 C10 C7 164(2) . . ?
C10 C11 C12 165(3) . . ?
C11 C12 C13 123.6(19) . . ?
C11 C12 C17 115.8(19) . . ?
C13 C12 C17 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
O29 C14 C15 122.1(12) . . ?
O29 C14 C13 117.9(12) . . ?
C15 C14 C13 120.0 . . ?
C18 C15 C16 124.9(17) . . ?
C18 C15 C14 115.1(17) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 O60 115(2) . . ?
C12 C17 O60 124(2) . . ?
C15 C18 C19 156(3) . . ?
C15 C18 Cu2 133(2) . . ?
C19 C18 Cu2 69.6(13) . . ?
C20 C19 C18 166.2(19) . . ?
C20 C19 Cu2 124.0(12) . . ?
C18 C19 Cu2 69.3(13) . . ?
C21 C20 C25 120.0 . . ?
C21 C20 C19 126.5(12) . . ?
C25 C20 C19 112.8(12) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 C26 123.3(13) . . ?
C24 C23 C26 114.4(14) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
O28 C26 O27 111.9(16) . . ?
O28 C26 C23 120.2(16) . . ?
O27 C26 C23 122.2(17) . . ?
C26 O28 Cu1 122.8(12) . . ?
C14 O29 C30 119(2) . . ?
O29 C30 C31 108(4) . . ?
O29 C30 H30A 110.1 . . ?
C31 C30 H30A 110.1 . . ?
O29 C30 H30B 110.1 . . ?
C31 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
C30 C31 O32 114(4) . . ?
C30 C31 H31A 108.6 . . ?
O32 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
O32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C33 O32 C31 110(3) . . ?
O32 C33 C34 97(3) . . ?
O32 C33 H33A 112.3 . . ?
C34 C33 H33A 112.3 . . ?
O32 C33 H33B 112.3 . . ?
C34 C33 H33B 112.3 . . ?
H33A C33 H33B 109.9 . . ?
O35 C34 C33 112(3) . . ?
O35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
O35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 O35 C34 125(3) . . ?
O35 C36 C37 130.0(12) . . ?
O35 C36 H36A 104.8 . . ?
C37 C36 H36A 104.8 . . ?
O35 C36 H36B 104.8 . . ?
C37 C36 H36B 104.8 . . ?
H36A C36 H36B 105.8 . . ?
O38 C37 C36 111.7(11) . . ?
O38 C37 H37A 85.7 . . ?
C36 C37 H37A 104.6 . . ?
O38 C37 H37B 137.7 . . ?
C36 C37 H37B 104.6 . . ?
H37A C37 H37B 105.7 . . ?
C39 O38 C37 125.0(13) . . ?
O38 C39 C40 110(3) . . ?
O38 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
O38 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
O41 C40 C39 96(3) . . ?
O41 C40 H40A 112.6 . . ?
C39 C40 H40A 112.6 . . ?
O41 C40 H40B 112.6 . . ?
C39 C40 H40B 112.6 . . ?
H40A C40 H40B 110.1 . . ?
C40 O41 C42 117(2) . . ?
C43 C42 C47 120.0 . . ?
C43 C42 O41 133(2) . . ?
C47 C42 O41 107(2) . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 O48 118(3) . . ?
C46 C45 O48 121(2) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
C49 O48 C45 113.1(11) . . ?
O48 C49 C50 119.1(12) . . ?
O48 C49 H49A 107.5 . . ?
C50 C49 H49A 107.6 . . ?
O48 C49 H49B 107.5 . . ?
C50 C49 H49B 107.5 . . ?
H49A C49 H49B 107.0 . . ?
O51 C50 C49 118.4(10) . . ?
O51 C50 H50A 107.7 . . ?
C49 C50 H50A 107.7 . . ?
O51 C50 H50B 107.7 . . ?
C49 C50 H50B 107.7 . . ?
H50A C50 H50B 107.1 . . ?
C50 O51 C52 127.1(11) . . ?
O51 C52 C53 123(3) . . ?
O51 C52 H52A 106.5 . . ?
C53 C52 H52A 106.6 . . ?
O51 C52 H52B 106.5 . . ?
C53 C52 H52B 106.6 . . ?
H52A C52 H52B 106.5 . . ?
C52 C53 O54 111.2(16) . . ?
C52 C53 H53A 109.4 . . ?
O54 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
O54 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C55 O54 C53 112.5(11) . . ?
O54 C55 C56 102.1(6) . . ?
O54 C55 H55A 111.4 . . ?
C56 C55 H55A 111.4 . . ?
O54 C55 H55B 111.3 . . ?
C56 C55 H55B 111.4 . . ?
H55A C55 H55B 109.2 . . ?
O57 C56 C55 101.1(7) . . ?
O57 C56 H56A 105.7 . . ?
C55 C56 H56A 111.2 . . ?
O57 C56 H56B 118.1 . . ?
C55 C56 H56B 111.2 . . ?
H56A C56 H56B 109.1 . . ?
C58 O57 C56 122.0(12) . . ?
O57 C58 C59 81(2) . . ?
O57 C58 H58A 115.2 . . ?
C59 C58 H58A 115.2 . . ?
O57 C58 H58B 115.1 . . ?
C59 C58 H58B 115.1 . . ?
H58A C58 H58B 112.2 . . ?
O60 C59 C58 74(2) . . ?
O60 C59 H59A 116.1 . . ?
C58 C59 H59A 116.1 . . ?
O60 C59 H59B 116.2 . . ?
C58 C59 H59B 116.2 . . ?
H59A C59 H59B 113.1 . . ?
C17 O60 C59 117(4) . . ?
C63 O62 Cu2 120.0(14) . 3_575 ?
O62 C63 O61 125.4(17) . . ?
O62 C63 C64 122(2) . . ?
O61 C63 C64 112.3(19) . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C63 121.9(14) . . ?
C69 C64 C63 118.0(15) . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 C70 108.4(11) . . ?
C68 C67 C70 131.6(11) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?
C64 C69 H69 120.0 . . ?
C71 C70 C67 139.4(17) . . ?
C71 C70 Cu1 74.4(11) . . ?
C67 C70 Cu1 145.9(14) . . ?
C70 C71 C72 164.6(15) . . ?
C70 C71 Cu1 63.9(11) . . ?
C72 C71 Cu1 130.9(11) . . ?
C73 C72 C77 120.0 . . ?
C73 C72 C71 125.9(9) . . ?
C77 C72 C71 114.1(9) . . ?
C72 C73 C74 120.0 . . ?
C72 C73 O120 107.4(13) . . ?
C74 C73 O120 132.6(13) . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 C78 121.5(10) . . ?
C74 C75 C78 118.3(10) . . ?
O89 C76 C77 129.6(9) . . ?
O89 C76 C75 110.4(9) . . ?
C77 C76 C75 120.0 . . ?
C76 C77 C72 120.0 . . ?
C76 C77 H77 120.0 . . ?
C72 C77 H77 120.0 . . ?
C79 C78 C75 176.0(17) . . ?
C78 C79 C80 170.6(19) . . ?
C81 C80 C85 120.0 . . ?
C81 C80 C79 112(2) . . ?
C85 C80 C79 127(2) . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 C86 112(2) . . ?
C82 C83 C86 128(2) . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 C80 120.0 . . ?
C84 C85 H85 120.0 . . ?
C80 C85 H85 120.0 . . ?
O88 C86 O87 166(3) . . ?
O88 C86 C83 96(2) . . ?
O87 C86 C83 98(2) . . ?
O88 C86 Cu1 66.3(14) . 4_654 ?
O87 C86 Cu1 100.1(18) . 4_654 ?
C83 C86 Cu1 153.4(16) . 4_654 ?
C86 O88 Cu1 89.9(16) . 4_654 ?
C76 O89 C90 118.1(12) . . ?
O89 C90 C91 110.7(15) . . ?
O89 C90 H90A 109.5 . . ?
C91 C90 H90A 109.5 . . ?
O89 C90 H90B 109.5 . . ?
C91 C90 H90B 109.5 . . ?
H90A C90 H90B 108.1 . . ?
O92 C91 C90 104.9(15) . . ?
O92 C91 H91A 110.8 . . ?
C90 C91 H91A 110.8 . . ?
O92 C91 H91B 110.8 . . ?
C90 C91 H91B 110.8 . . ?
H91A C91 H91B 108.9 . . ?
C91 O92 C93 113(3) . . ?
O92 C93 C94 112(4) . . ?
O92 C93 H93A 109.3 . . ?
C94 C93 H93A 109.2 . . ?
O92 C93 H93B 109.3 . . ?
C94 C93 H93B 109.3 . . ?
H93A C93 H93B 107.9 . . ?
O95 C94 C93 126(4) . . ?
O95 C94 H94A 105.7 . . ?
C93 C94 H94A 105.7 . . ?
O95 C94 H94B 105.7 . . ?
C93 C94 H94B 105.7 . . ?
H94A C94 H94B 106.2 . . ?
C94 O95 C96 125(3) . . ?
O95 C96 C97 126(4) . . ?
O95 C96 H96A 105.9 . . ?
C97 C96 H96A 105.9 . . ?
O95 C96 H96B 105.8 . . ?
C97 C96 H96B 105.8 . . ?
H96A C96 H96B 106.2 . . ?
O98 C97 C96 99(3) . . ?
O98 C97 H97A 112.0 . . ?
C96 C97 H97A 112.0 . . ?
O98 C97 H97B 112.1 . . ?
C96 C97 H97B 112.1 . . ?
H97A C97 H97B 109.7 . . ?
C99 O98 C97 91(2) . . ?
O98 C99 C100 74(2) . . ?
O98 C99 H99A 116.1 . . ?
C100 C99 H99A 116.1 . . ?
O98 C99 H99B 116.1 . . ?
C100 C99 H99B 116.1 . . ?
H99A C99 H99B 113.1 . . ?
O101 C100 C99 126(3) . . ?
O101 C100 H10L 105.7 . . ?
C99 C100 H10L 105.7 . . ?
O101 C100 H10M 105.7 . . ?
C99 C100 H10M 105.7 . . ?
H10L C100 H10M 106.2 . . ?
C102 O101 C100 129(2) . . ?
O101 C102 C103 107.3(15) . . ?
O101 C102 C107 132.7(15) . . ?
C103 C102 C107 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
O108 C105 C106 103.0(18) . . ?
O108 C105 C104 136.9(18) . . ?
C106 C105 C104 120.0 . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C107 C102 120.0 . . ?
C106 C107 H107 120.0 . . ?
C102 C107 H107 120.0 . . ?
C105 O108 C109 110(2) . . ?
C110 C109 O108 113(3) . . ?
C110 C109 H10N 109.0 . . ?
O108 C109 H10N 109.0 . . ?
C110 C109 H10O 109.0 . . ?
O108 C109 H10O 109.0 . . ?
H10N C109 H10O 107.8 . . ?
C109 C110 O111 113(3) . . ?
C109 C110 H11L 109.1 . . ?
O111 C110 H11L 109.1 . . ?
C109 C110 H11M 109.0 . . ?
O111 C110 H11M 109.0 . . ?
H11L C110 H11M 107.8 . . ?
C112 O111 C110 116.7(18) . . ?
O111 C112 C113 72.4(14) . . ?
O111 C112 H11N 116.3 . . ?
C113 C112 H11N 116.3 . . ?
O111 C112 H11O 116.3 . . ?
C113 C112 H11O 116.3 . . ?
H11N C112 H11O 113.3 . . ?
O114 C113 C112 124.5(15) . . ?
O114 C113 H11P 106.2 . . ?
C112 C113 H11P 106.2 . . ?
O114 C113 H11Q 106.2 . . ?
C112 C113 H11Q 106.2 . . ?
H11P C113 H11Q 106.4 . . ?
C115 O114 C113 146.2(13) . . ?
O114 C115 C116 98.7(19) . . ?
O114 C115 H11R 112.1 . . ?
C116 C115 H11R 112.0 . . ?
O114 C115 H11S 112.0 . . ?
C116 C115 H11S 112.0 . . ?
H11R C115 H11S 109.7 . . ?
O117 C116 C115 122(2) . . ?
O117 C116 H11T 106.9 . . ?
C115 C116 H11T 107.0 . . ?
O117 C116 H11U 107.0 . . ?
C115 C116 H11U 106.9 . . ?
H11T C116 H11U 106.7 . . ?
C116 O117 C118 117(2) . . ?
O117 C118 C119 116(3) . . ?
O117 C118 H11V 108.2 . . ?
C119 C118 H11V 108.2 . . ?
O117 C118 H11W 108.2 . . ?
C119 C118 H11W 108.2 . . ?
H11V C118 H11W 107.4 . . ?
C118 C119 O120 108(3) . . ?
C118 C119 H11X 110.2 . . ?
O120 C119 H11X 110.2 . . ?
C118 C119 H11Y 110.2 . . ?
O120 C119 H11Y 110.2 . . ?
H11X C119 H11Y 108.5 . . ?
C73 O120 C119 110(2) . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C H1J 120.0 . . ?
C6C C1C H1J 120.0 . . ?
N3C C2C C1C 120.0 . . ?
N3C C2C H2J 120.0 . . ?
C1C C2C H2J 120.0 . . ?
C2C N3C C4C 120.0 . . ?
C2C N3C C41C 117.8(18) . . ?
C4C N3C C41C 118.5(18) . . ?
C5C C4C N3C 120.0 . . ?
C5C C4C H4J 120.0 . . ?
N3C C4C H4J 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C H5J 120.0 . . ?
C6C C5C H5J 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C C7C 116.5(14) . . ?
C1C C6C C7C 123.4(14) . . ?
C8C C7C C12C 120.0 . . ?
C8C C7C C6C 114.4(13) . . ?
C12C C7C C6C 125.1(13) . . ?
C9C C8C C7C 120.0 . . ?
C9C C8C H8J 120.0 . . ?
C7C C8C H8J 120.0 . . ?
C8C C9C N10C 120.0 . . ?
C8C C9C H9J 120.0 . . ?
N10C C9C H9J 120.0 . . ?
C11C N10C C9C 120.0 . . ?
C11C N10C C13C 112(2) . . ?
C9C N10C C13C 128(2) . . ?
N10C C11C C12C 120.0 . . ?
N10C C11C H11J 120.0 . . ?
C12C C11C H11J 120.0 . . ?
C11C C12C C7C 120.0 . . ?
C11C C12C H12J 120.0 . . ?
C7C C12C H12J 120.0 . . ?
N10C C13C C14C 105.9(15) . . ?
N10C C13C H13J 110.6 . . ?
C14C C13C H13J 110.6 . . ?
N10C C13C H13K 110.6 . . ?
C14C C13C H13K 110.6 . . ?
H13J C13C H13K 108.7 . . ?
C15C C14C C19C 120.0 . . ?
C15C C14C C13C 118(2) . . ?
C19C C14C C13C 121(2) . . ?
C14C C15C C16C 120.0 . . ?
C14C C15C H15J 120.0 . . ?
C16C C15C H15J 120.0 . . ?
C17C C16C C15C 120.0 . . ?
C17C C16C H16J 120.0 . . ?
C15C C16C H16J 120.0 . . ?
C16C C17C C18C 120.0 . . ?
C16C C17C C21C 122.9(19) . . ?
C18C C17C C21C 116.1(18) . . ?
C19C C18C C17C 120.0 . . ?
C19C C18C H18J 120.0 . . ?
C17C C18C H18J 120.0 . . ?
C18C C19C C14C 120.0 . . ?
C18C C19C H19J 120.0 . . ?
C14C C19C H19J 120.0 . . ?
N22C C21C C17C 113.9(17) . . ?
N22C C21C H21J 108.8 . . ?
C17C C21C H21J 108.8 . . ?
N22C C21C H21K 108.8 . . ?
C17C C21C H21K 108.8 . . ?
H21J C21C H21K 107.7 . . ?
C23C N22C C27C 120.0 . . ?
C23C N22C C21C 115.8(17) . . ?
C27C N22C C21C 123.4(17) . . ?
C24C C23C N22C 120.0 . . ?
C24C C23C H23J 120.0 . . ?
N22C C23C H23J 120.0 . . ?
C23C C24C C25C 120.0 . . ?
C23C C24C H24J 120.0 . . ?
C25C C24C H24J 120.0 . . ?
C26C C25C C24C 120.0 . . ?
C26C C25C C28C 116.7(13) . . ?
C24C C25C C28C 121.9(13) . . ?
C25C C26C C27C 120.0 . . ?
C25C C26C H26J 120.0 . . ?
C27C C26C H26J 120.0 . . ?
C26C C27C N22C 120.0 . . ?
C26C C27C H27J 120.0 . . ?
N22C C27C H27J 120.0 . . ?
C29C C28C C33C 120.0 . . ?
C29C C28C C25C 118.1(12) . . ?
C33C C28C C25C 121.9(12) . . ?
C30C C29C C28C 120.0 . . ?
C30C C29C H29J 120.0 . . ?
C28C C29C H29J 120.0 . . ?
C29C C30C N31C 120.0 . . ?
C29C C30C H30J 120.0 . . ?
N31C C30C H30J 120.0 . . ?
C32C N31C C30C 120.0 . . ?
C32C N31C C34C 126.8(14) . . ?
C30C N31C C34C 111.3(14) . . ?
C33C C32C N31C 120.0 . . ?
C33C C32C H32J 120.0 . . ?
N31C C32C H32J 120.0 . . ?
C32C C33C C28C 120.0 . . ?
C32C C33C H33J 120.0 . . ?
C28C C33C H33J 120.0 . . ?
C35C C34C N31C 120(2) . . ?
C35C C34C H34J 107.2 . . ?
N31C C34C H34J 107.2 . . ?
C35C C34C H34K 107.2 . . ?
N31C C34C H34K 107.2 . . ?
H34J C34C H34K 106.8 . . ?
C34C C35C C36C 123(2) . . ?
C34C C35C C40C 115(2) . . ?
C36C C35C C40C 120.0 . . ?
C35C C36C C37C 120.0 . . ?
C35C C36C H36J 120.0 . . ?
C37C C36C H36J 120.0 . . ?
C38C C37C C36C 120.0 . . ?
C38C C37C H37J 120.0 . . ?
C36C C37C H37J 120.0 . . ?
C41C C38C C37C 130(2) . . ?
C41C C38C C39C 110(2) . . ?
C37C C38C C39C 120.0 . . ?
C40C C39C C38C 120.0 . . ?
C40C C39C H39J 120.0 . . ?
C38C C39C H39J 120.0 . . ?
C39C C40C C35C 120.0 . . ?
C39C C40C H40J 120.0 . . ?
C35C C40C H40J 120.0 . . ?
C38C C41C N3C 118(2) . . ?
C38C C41C H41J 107.8 . . ?
N3C C41C H41J 107.8 . . ?
C38C C41C H41K 107.8 . . ?
N3C C41C H41K 107.8 . . ?
H41J C41C H41K 107.1 . . ?
C52C C51C C56C 120.0 . . ?
C52C C51C H51J 120.0 . . ?
C56C C51C H51J 120.0 . . ?
C51C C52C N53C 120.0 . . ?
C51C C52C H52J 120.0 . . ?
N53C C52C H52J 120.0 . . ?
C54C N53C C52C 120.0 . . ?
C54C N53C C90C 107(2) . . ?
C52C N53C C90C 131(2) . . ?
C55C C54C N53C 120.0 . . ?
C55C C54C H54J 120.0 . . ?
N53C C54C H54J 120.0 . . ?
C54C C55C C56C 120.0 . . ?
C54C C55C H55J 120.0 . . ?
C56C C55C H55J 120.0 . . ?
C55C C56C C51C 120.0 . . ?
C55C C56C C57C 128.5(14) . . ?
C51C C56C C57C 111.4(14) . . ?
C58C C57C C62C 120.0 . . ?
C58C C57C C56C 109.3(14) . . ?
C62C C57C C56C 129.7(14) . . ?
C59C C58C C57C 120.0 . . ?
C59C C58C H58J 120.0 . . ?
C57C C58C H58J 120.0 . . ?
N60C C59C C58C 120.0 . . ?
N60C C59C H59J 120.0 . . ?
C58C C59C H59J 120.0 . . ?
C61C N60C C59C 120.0 . . ?
C61C N60C C63C 142.9(8) . . ?
C59C N60C C63C 93.5(7) . . ?
N60C C61C C62C 120.0 . . ?
N60C C61C H61J 120.0 . . ?
C62C C61C H61J 120.0 . . ?
C61C C62C C57C 120.0 . . ?
C61C C62C H62J 120.0 . . ?
C57C C62C H62J 120.0 . . ?
N60C C63C C64C 101.1(8) . . ?
N60C C63C C65C 125.7(14) . . ?
C64C C63C C65C 44.3(9) . . ?
N60C C63C H63J 111.5 . . ?
C64C C63C H63J 111.5 . . ?
C65C C63C H63J 119.5 . . ?
N60C C63C H63K 111.6 . . ?
C64C C63C H63K 111.6 . . ?
C65C C63C H63K 68.1 . . ?
H63J C63C H63K 109.4 . . ?
C65C C64C C69C 120.0 . . ?
C65C C64C C63C 87(2) . . ?
C69C C64C C63C 149.8(17) . . ?
C64C C65C C66C 120.0 . . ?
C64C C65C C63C 48.9(11) . . ?
C66C C65C C63C 163.8(9) . . ?
C64C C65C H65J 120.0 . . ?
C66C C65C H65J 120.0 . . ?
C63C C65C H65J 72.4 . . ?
C67C C66C C65C 120.0 . . ?
C67C C66C H66J 120.0 . . ?
C65C C66C H66J 120.0 . . ?
C66C C67C C68C 120.0 . . ?
C66C C67C C70C 116(2) . . ?
C68C C67C C70C 123(2) . . ?
C69C C68C C67C 120.0 . . ?
C69C C68C H68J 120.0 . . ?
C67C C68C H68J 120.0 . . ?
C68C C69C C64C 120.0 . . ?
C68C C69C H69J 120.0 . . ?
C64C C69C H69J 120.0 . . ?
N71C C70C C67C 125(2) . . ?
N71C C70C H70J 106.0 . . ?
C67C C70C H70J 106.0 . . ?
N71C C70C H70K 106.1 . . ?
C67C C70C H70K 106.0 . . ?
H70J C70C H70K 106.3 . . ?
C70C N71C C72C 123(3) . . ?
C70C N71C C76C 115(3) . . ?
C72C N71C C76C 120.0 . . ?
N71C C72C C73C 120.0 . . ?
N71C C72C H72J 120.0 . . ?
C73C C72C H72J 120.0 . . ?
C74C C73C C72C 120.0 . . ?
C74C C73C H73J 120.0 . . ?
C72C C73C H73J 120.0 . . ?
C75C C74C C73C 120.0 . . ?
C75C C74C C77C 118(2) . . ?
C73C C74C C77C 122(2) . . ?
C74C C75C C76C 120.0 . . ?
C74C C75C H75J 120.0 . . ?
C76C C75C H75J 120.0 . . ?
C75C C76C N71C 120.0 . . ?
C75C C76C H76C 120.0 . . ?
N71C C76C H76C 120.0 . . ?
C78C C77C C82C 120.0 . . ?
C78C C77C C74C 107(2) . . ?
C82C C77C C74C 132(2) . . ?
C79C C78C C77C 120.0 . . ?
C79C C78C H78J 120.0 . . ?
C77C C78C H78J 120.0 . . ?
C78C C79C N80C 120.0 . . ?
C78C C79C H79J 120.0 . . ?
N80C C79C H79J 120.0 . . ?
C81C N80C C79C 120.0 . . ?
C81C N80C C83C 106(3) . . ?
C79C N80C C83C 134(3) . . ?
N80C C81C C82C 120.0 . . ?
N80C C81C H81J 120.0 . . ?
C82C C81C H81J 120.0 . . ?
C81C C82C C77C 120.0 . . ?
C81C C82C H82J 120.0 . . ?
C77C C82C H82J 120.0 . . ?
N80C C83C C84C 100.4(19) . . ?
N80C C83C H83J 111.7 . . ?
C84C C83C H83J 111.7 . . ?
N80C C83C H83K 111.7 . . ?
C84C C83C H83K 111.7 . . ?
H83J C83C H83K 109.5 . . ?
C85C C84C C89C 120.0 . . ?
C85C C84C C83C 116(3) . . ?
C89C C84C C83C 124(3) . . ?
C84C C85C C86C 120.0 . . ?
C84C C85C H85J 120.0 . . ?
C86C C85C H85J 120.0 . . ?
C87C C86C C85C 120.0 . . ?
C87C C86C H86J 120.0 . . ?
C85C C86C H86J 120.0 . . ?
C90C C87C C88C 126(3) . . ?
C90C C87C C86C 113(3) . . ?
C88C C87C C86C 120.0 . . ?
C87C C88C C89C 120.0 . . ?
C87C C88C H88J 120.0 . . ?
C89C C88C H88J 120.0 . . ?
C88C C89C C84C 120.0 . . ?
C88C C89C H89J 120.0 . . ?
C84C C89C H89J 120.0 . . ?
C87C C90C N53C 120(4) . . ?
C87C C90C H90J 107.4 . . ?
N53C C90C H90J 107.4 . . ?
C87C C90C H90K 107.4 . . ?
N53C C90C H90K 107.4 . . ?
H90J C90C H90K 106.9 . . ?

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
Cu2 O1 C3 O2 8(4) 2_675 . . . ?
Cu2 O1 C3 C4 151(2) 2_675 . . . ?
O1 C3 C4 C5 -135(2) . . . . ?
O2 C3 C4 C5 11(4) . . . . ?
O1 C3 C4 C9 49(4) . . . . ?
O2 C3 C4 C9 -165(2) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C6 -176(2) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C10 -170.3(16) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C10 C7 C8 C9 171.0(15) . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C3 C4 C9 C8 176(2) . . . . ?
C8 C7 C10 C11 178(10) . . . . ?
C6 C7 C10 C11 -12(11) . . . . ?
C7 C10 C11 C12 166(8) . . . . ?
C10 C11 C12 C13 -109(13) . . . . ?
C10 C11 C12 C17 80(13) . . . . ?
C11 C12 C13 C14 -171(2) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 O29 -179.8(11) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
O29 C14 C15 C18 0.9(16) . . . . ?
C13 C14 C15 C18 -178.8(15) . . . . ?
O29 C14 C15 C16 179.8(12) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C18 C15 C16 C17 178.7(17) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C15 C16 C17 O60 -173(2) . . . . ?
C11 C12 C17 C16 171.3(18) . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C11 C12 C17 O60 -16(3) . . . . ?
C13 C12 C17 O60 172(3) . . . . ?
C16 C15 C18 C19 164(4) . . . . ?
C14 C15 C18 C19 -17(6) . . . . ?
C16 C15 C18 Cu2 5(3) . . . . ?
C14 C15 C18 Cu2 -176.0(14) . . . . ?
O62 Cu2 C18 C15 -15(2) 3_475 . . . ?
C19 Cu2 C18 C15 171(3) . . . . ?
O1 Cu2 C18 C15 146(2) 2_674 . . . ?
O62 Cu2 C18 C19 174.2(9) 3_475 . . . ?
O1 Cu2 C18 C19 -26(2) 2_674 . . . ?
C15 C18 C19 C20 2(11) . . . . ?
Cu2 C18 C19 C20 165(6) . . . . ?
C15 C18 C19 Cu2 -164(5) . . . . ?
O62 Cu2 C19 C20 171.8(12) 3_475 . . . ?
C18 Cu2 C19 C20 -175.8(18) . . . . ?
O1 Cu2 C19 C20 -10.2(15) 2_674 . . . ?
O62 Cu2 C19 C18 -12.4(19) 3_475 . . . ?
O1 Cu2 C19 C18 165.6(12) 2_674 . . . ?
C18 C19 C20 C21 -138(6) . . . . ?
Cu2 C19 C20 C21 25.7(17) . . . . ?
C18 C19 C20 C25 52(7) . . . . ?
Cu2 C19 C20 C25 -144.6(9) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C22 -169.6(14) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C26 -161.9(17) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C26 C23 C24 C25 163.4(14) . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C19 C20 C25 C24 170.9(12) . . . . ?
C22 C23 C26 O28 -141(2) . . . . ?
C24 C23 C26 O28 56(3) . . . . ?
C22 C23 C26 O27 10(3) . . . . ?
C24 C23 C26 O27 -152(2) . . . . ?
O27 C26 O28 Cu1 41(3) . . . . ?
C23 C26 O28 Cu1 -165.3(17) . . . . ?
C70 Cu1 O28 C26 -113(3) . . . . ?
C71 Cu1 O28 C26 -94(2) . . . . ?
O88 Cu1 O28 C26 101(2) 4_655 . . . ?
C86 Cu1 O28 C26 77(2) 4_655 . . . ?
C15 C14 O29 C30 168(2) . . . . ?
C13 C14 O29 C30 -12(2) . . . . ?
C14 O29 C30 C31 -172(2) . . . . ?
O29 C30 C31 O32 61(4) . . . . ?
C30 C31 O32 C33 -174(4) . . . . ?
C31 O32 C33 C34 174(3) . . . . ?
O32 C33 C34 O35 64(4) . . . . ?
C33 C34 O35 C36 70(4) . . . . ?
C34 O35 C36 C37 -171(2) . . . . ?
O35 C36 C37 O38 22.4(16) . . . . ?
C36 C37 O38 C39 -158(3) . . . . ?
C37 O38 C39 C40 -180(3) . . . . ?
O38 C39 C40 O41 -81(4) . . . . ?
C39 C40 O41 C42 -172.3(18) . . . . ?
C40 O41 C42 C43 -179(2) . . . . ?
C40 O41 C42 C47 0(3) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
O41 C42 C43 C44 178.5(18) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 O48 170.7(17) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
O48 C45 C46 C47 -170(2) . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
O41 C42 C47 C46 -178.9(14) . . . . ?
C44 C45 O48 C49 70(4) . . . . ?
C46 C45 O48 C49 -119(3) . . . . ?
C45 O48 C49 C50 -157(2) . . . . ?
O48 C49 C50 O51 -105(3) . . . . ?
C49 C50 O51 C52 -81(2) . . . . ?
C50 O51 C52 C53 111(3) . . . . ?
O51 C52 C53 O54 -156(3) . . . . ?
C52 C53 O54 C55 7(5) . . . . ?
C53 O54 C55 C56 -176(3) . . . . ?
O54 C55 C56 O57 -77(3) . . . . ?
C55 C56 O57 C58 29(4) . . . . ?
C56 O57 C58 C59 -137(4) . . . . ?
O57 C58 C59 O60 -145(3) . . . . ?
C16 C17 O60 C59 -6(5) . . . . ?
C12 C17 O60 C59 -179(3) . . . . ?
C58 C59 O60 C17 -158(4) . . . . ?
Cu2 O62 C63 O61 23(4) 3_575 . . . ?
Cu2 O62 C63 C64 -156.1(16) 3_575 . . . ?
O62 C63 C64 C65 -142(2) . . . . ?
O61 C63 C64 C65 38(3) . . . . ?
O62 C63 C64 C69 35(3) . . . . ?
O61 C63 C64 C69 -144.9(17) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C63 C64 C65 C66 177.1(16) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C70 177.6(11) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C70 C67 C68 C69 -177.0(14) . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C63 C64 C69 C68 -177.2(15) . . . . ?
C66 C67 C70 C71 -155.5(18) . . . . ?
C68 C67 C70 C71 22(3) . . . . ?
C66 C67 C70 Cu1 34(2) . . . . ?
C68 C67 C70 Cu1 -148.4(16) . . . . ?
O28 Cu1 C70 C71 24(2) . . . . ?
O88 Cu1 C70 C71 168.9(9) 4_655 . . . ?
C86 Cu1 C70 C71 -166.1(9) 4_655 . . . ?
C71 Cu1 C70 C67 173(3) . . . . ?
O28 Cu1 C70 C67 -162.5(17) . . . . ?
O88 Cu1 C70 C67 -18(2) 4_655 . . . ?
C86 Cu1 C70 C67 7(2) 4_655 . . . ?
C67 C70 C71 C72 21(6) . . . . ?
Cu1 C70 C71 C72 -165(5) . . . . ?
C67 C70 C71 Cu1 -174(2) . . . . ?
O28 Cu1 C71 C70 -171.2(9) . . . . ?
O88 Cu1 C71 C70 -20.5(17) 4_655 . . . ?
C86 Cu1 C71 C70 24.6(16) 4_655 . . . ?
C70 Cu1 C71 C72 174.6(16) . . . . ?
O28 Cu1 C71 C72 3.5(14) . . . . ?
O88 Cu1 C71 C72 154.2(12) 4_655 . . . ?
C86 Cu1 C71 C72 -160.8(12) 4_655 . . . ?
C70 C71 C72 C73 -13(5) . . . . ?
Cu1 C71 C72 C73 -174.8(7) . . . . ?
C70 C71 C72 C77 168(5) . . . . ?
Cu1 C71 C72 C77 6.7(14) . . . . ?
C77 C72 C73 C74 0.0 . . . . ?
C71 C72 C73 C74 -178.4(10) . . . . ?
C77 C72 C73 O120 -179.8(11) . . . . ?
C71 C72 C73 O120 1.8(12) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
O120 C73 C74 C75 179.7(14) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C73 C74 C75 C78 -175.9(10) . . . . ?
C74 C75 C76 O89 -177.0(9) . . . . ?
C78 C75 C76 O89 -1.3(10) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C78 C75 C76 C77 175.7(10) . . . . ?
O89 C76 C77 C72 176.4(10) . . . . ?
C75 C76 C77 C72 0.0 . . . . ?
C73 C72 C77 C76 0.0 . . . . ?
C71 C72 C77 C76 178.6(9) . . . . ?
C76 C75 C78 C79 -155(22) . . . . ?
C74 C75 C78 C79 21(23) . . . . ?
C75 C78 C79 C80 -103(23) . . . . ?
C78 C79 C80 C81 141(13) . . . . ?
C78 C79 C80 C85 -32(14) . . . . ?
C85 C80 C81 C82 0.0 . . . . ?
C79 C80 C81 C82 -174(2) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C81 C82 C83 C86 -173(2) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C86 C83 C84 C85 174.4(19) . . . . ?
C83 C84 C85 C80 0.0 . . . . ?
C81 C80 C85 C84 0.0 . . . . ?
C79 C80 C85 C84 173(2) . . . . ?
C84 C83 C86 O88 -160.8(17) . . . . ?
C82 C83 C86 O88 13(3) . . . . ?
C84 C83 C86 O87 21(2) . . . . ?
C82 C83 C86 O87 -165(2) . . . . ?
C84 C83 C86 Cu1 154(3) . . . 4_654 ?
C82 C83 C86 Cu1 -33(4) . . . 4_654 ?
O87 C86 O88 Cu1 11(12) . . . 4_654 ?
C83 C86 O88 Cu1 -159.5(12) . . . 4_654 ?
C77 C76 O89 C90 3.4(14) . . . . ?
C75 C76 O89 C90 -179.9(9) . . . . ?
C76 O89 C90 C91 -175.8(11) . . . . ?
O89 C90 C91 O92 62.0(18) . . . . ?
C90 C91 O92 C93 175(3) . . . . ?
C91 O92 C93 C94 -105(4) . . . . ?
O92 C93 C94 O95 -61(6) . . . . ?
C93 C94 O95 C96 160(4) . . . . ?
C94 O95 C96 C97 176(4) . . . . ?
O95 C96 C97 O98 72(6) . . . . ?
C96 C97 O98 C99 175(3) . . . . ?
C97 O98 C99 C100 166(3) . . . . ?
O98 C99 C100 O101 -102(4) . . . . ?
C99 C100 O101 C102 -149(3) . . . . ?
C100 O101 C102 C103 -176(2) . . . . ?
C100 O101 C102 C107 6(3) . . . . ?
O101 C102 C103 C104 -178.4(12) . . . . ?
C107 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 O108 -176.8(19) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
O108 C105 C106 C107 177.8(14) . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C105 C106 C107 C102 0.0 . . . . ?
O101 C102 C107 C106 178.0(16) . . . . ?
C103 C102 C107 C106 0.0 . . . . ?
C106 C105 O108 C109 178.1(16) . . . . ?
C104 C105 O108 C109 -5(3) . . . . ?
C105 O108 C109 C110 -171(2) . . . . ?
O108 C109 C110 O111 -68(3) . . . . ?
C109 C110 O111 C112 154(3) . . . . ?
C110 O111 C112 C113 175(2) . . . . ?
O111 C112 C113 O114 124.3(13) . . . . ?
C112 C113 O114 C115 142(3) . . . . ?
C113 O114 C115 C116 37(3) . . . . ?
O114 C115 C116 O117 64(3) . . . . ?
C115 C116 O117 C118 164(2) . . . . ?
C116 O117 C118 C119 -177(3) . . . . ?
O117 C118 C119 O120 53(3) . . . . ?
C72 C73 O120 C119 178.0(14) . . . . ?
C74 C73 O120 C119 -2(2) . . . . ?
C118 C119 O120 C73 -174.2(18) . . . . ?
C6C C1C C2C N3C 0.0 . . . . ?
C1C C2C N3C C4C 0.0 . . . . ?
C1C C2C N3C C41C -158.2(18) . . . . ?
C2C N3C C4C C5C 0.0 . . . . ?
C41C N3C C4C C5C 158.0(18) . . . . ?
N3C C4C C5C C6C 0.0 . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
C4C C5C C6C C7C -176.4(14) . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
C2C C1C C6C C7C 176.2(15) . . . . ?
C5C C6C C7C C8C 175.8(9) . . . . ?
C1C C6C C7C C8C -0.5(15) . . . . ?
C5C C6C C7C C12C 4.0(16) . . . . ?
C1C C6C C7C C12C -172.3(10) . . . . ?
C12C C7C C8C C9C 0.0 . . . . ?
C6C C7C C8C C9C -172.3(13) . . . . ?
C7C C8C C9C N10C 0.0 . . . . ?
C8C C9C N10C C11C 0.0 . . . . ?
C8C C9C N10C C13C 177.4(18) . . . . ?
C9C N10C C11C C12C 0.0 . . . . ?
C13C N10C C11C C12C -177.8(15) . . . . ?
N10C C11C C12C C7C 0.0 . . . . ?
C8C C7C C12C C11C 0.0 . . . . ?
C6C C7C C12C C11C 171.4(15) . . . . ?
C11C N10C C13C C14C 91(2) . . . . ?
C9C N10C C13C C14C -87(3) . . . . ?
N10C C13C C14C C15C -88(2) . . . . ?
N10C C13C C14C C19C 85(3) . . . . ?
C19C C14C C15C C16C 0.0 . . . . ?
C13C C14C C15C C16C 172.7(16) . . . . ?
C14C C15C C16C C17C 0.0 . . . . ?
C15C C16C C17C C18C 0.0 . . . . ?
C15C C16C C17C C21C -167.9(17) . . . . ?
C16C C17C C18C C19C 0.0 . . . . ?
C21C C17C C18C C19C 168.6(16) . . . . ?
C17C C18C C19C C14C 0.0 . . . . ?
C15C C14C C19C C18C 0.0 . . . . ?
C13C C14C C19C C18C -172.5(16) . . . . ?
C16C C17C C21C N22C 81(2) . . . . ?
C18C C17C C21C N22C -88(2) . . . . ?
C17C C21C N22C C23C -82(2) . . . . ?
C17C C21C N22C C27C 88(2) . . . . ?
C27C N22C C23C C24C 0.0 . . . . ?
C21C N22C C23C C24C 170.4(16) . . . . ?
N22C C23C C24C C25C 0.0 . . . . ?
C23C C24C C25C C26C 0.0 . . . . ?
C23C C24C C25C C28C -166.4(14) . . . . ?
C24C C25C C26C C27C 0.0 . . . . ?
C28C C25C C26C C27C 167.1(13) . . . . ?
C25C C26C C27C N22C 0.0 . . . . ?
C23C N22C C27C C26C 0.0 . . . . ?
C21C N22C C27C C26C -169.7(18) . . . . ?
C26C C25C C28C C29C -176.0(8) . . . . ?
C24C C25C C28C C29C -9.1(15) . . . . ?
C26C C25C C28C C33C 3.5(13) . . . . ?
C24C C25C C28C C33C 170.4(9) . . . . ?
C33C C28C C29C C30C 0.0 . . . . ?
C25C C28C C29C C30C 179.5(13) . . . . ?
C28C C29C C30C N31C 0.0 . . . . ?
C29C C30C N31C C32C 0.0 . . . . ?
C29C C30C N31C C34C -165.3(13) . . . . ?
C30C N31C C32C C33C 0.0 . . . . ?
C34C N31C C32C C33C 162.8(15) . . . . ?
N31C C32C C33C C28C 0.0 . . . . ?
C29C C28C C33C C32C 0.0 . . . . ?
C25C C28C C33C C32C -179.5(13) . . . . ?
C32C N31C C34C C35C -69(3) . . . . ?
C30C N31C C34C C35C 95(2) . . . . ?
N31C C34C C35C C36C 79(3) . . . . ?
N31C C34C C35C C40C -84(2) . . . . ?
C34C C35C C36C C37C -163(2) . . . . ?
C40C C35C C36C C37C 0.0 . . . . ?
C35C C36C C37C C38C 0.0 . . . . ?
C36C C37C C38C C41C 178(3) . . . . ?
C36C C37C C38C C39C 0.0 . . . . ?
C41C C38C C39C C40C -178(2) . . . . ?
C37C C38C C39C C40C 0.0 . . . . ?
C38C C39C C40C C35C 0.0 . . . . ?
C34C C35C C40C C39C 164(2) . . . . ?
C36C C35C C40C C39C 0.0 . . . . ?
C37C C38C C41C N3C -94(3) . . . . ?
C39C C38C C41C N3C 84(3) . . . . ?
C2C N3C C41C C38C 71(3) . . . . ?
C4C N3C C41C C38C -87(3) . . . . ?
C56C C51C C52C N53C 0.0 . . . . ?
C51C C52C N53C C54C 0.0 . . . . ?
C51C C52C N53C C90C 162(3) . . . . ?
C52C N53C C54C C55C 0.0 . . . . ?
C90C N53C C54C C55C -166(2) . . . . ?
N53C C54C C55C C56C 0.0 . . . . ?
C54C C55C C56C C51C 0.0 . . . . ?
C54C C55C C56C C57C -177.9(16) . . . . ?
C52C C51C C56C C55C 0.0 . . . . ?
C52C C51C C56C C57C 178.2(13) . . . . ?
C55C C56C C57C C58C -14.8(17) . . . . ?
C51C C56C C57C C58C 167.2(8) . . . . ?
C55C C56C C57C C62C 176.9(11) . . . . ?
C51C C56C C57C C62C -1.1(16) . . . . ?
C62C C57C C58C C59C 0.0 . . . . ?
C56C C57C C58C C59C -169.6(13) . . . . ?
C57C C58C C59C N60C 0.0 . . . . ?
C58C C59C N60C C61C 0.0 . . . . ?
C58C C59C N60C C63C 163.2(13) . . . . ?
C59C N60C C61C C62C 0.0 . . . . ?
C63C N60C C61C C62C -151(2) . . . . ?
N60C C61C C62C C57C 0.0 . . . . ?
C58C C57C C62C C61C 0.0 . . . . ?
C56C C57C C62C C61C 167.3(16) . . . . ?
C61C N60C C63C C64C 38(3) . . . . ?
C59C N60C C63C C64C -117.7(18) . . . . ?
C61C N60C C63C C65C 79(3) . . . . ?
C59C N60C C63C C65C -76.9(15) . . . . ?
N60C C63C C64C C65C 130.6(15) . . . . ?
N60C C63C C64C C69C -24(4) . . . . ?
C65C C63C C64C C69C -154(3) . . . . ?
C69C C64C C65C C66C 0.0 . . . . ?
C63C C64C C65C C66C -165.4(14) . . . . ?
C69C C64C C65C C63C 165.4(14) . . . . ?
N60C C63C C65C C64C -66.6(13) . . . . ?
N60C C63C C65C C66C -15(5) . . . . ?
C64C C63C C65C C66C 51(5) . . . . ?
C64C C65C C66C C67C 0.0 . . . . ?
C63C C65C C66C C67C -43(4) . . . . ?
C65C C66C C67C C68C 0.0 . . . . ?
C65C C66C C67C C70C 168.2(19) . . . . ?
C66C C67C C68C C69C 0.0 . . . . ?
C70C C67C C68C C69C -167(2) . . . . ?
C67C C68C C69C C64C 0.0 . . . . ?
C65C C64C C69C C68C 0.0 . . . . ?
C63C C64C C69C C68C 150(3) . . . . ?
C66C C67C C70C N71C -89(3) . . . . ?
C68C C67C C70C N71C 79(4) . . . . ?
C67C C70C N71C C72C 81(4) . . . . ?
C67C C70C N71C C76C -81(3) . . . . ?
C70C N71C C72C C73C -161(2) . . . . ?
C76C N71C C72C C73C 0.0 . . . . ?
N71C C72C C73C C74C 0.0 . . . . ?
C72C C73C C74C C75C 0.0 . . . . ?
C72C C73C C74C C77C 178.0(18) . . . . ?
C73C C74C C75C C76C 0.0 . . . . ?
C77C C74C C75C C76C -178.1(17) . . . . ?
C74C C75C C76C N71C 0.0 . . . . ?
C70C N71C C76C C75C 162(2) . . . . ?
C72C N71C C76C C75C 0.0 . . . . ?
C75C C74C C77C C78C 175.6(13) . . . . ?
C73C C74C C77C C78C -2.5(18) . . . . ?
C75C C74C C77C C82C 6(2) . . . . ?
C73C C74C C77C C82C -172.3(14) . . . . ?
C82C C77C C78C C79C 0.0 . . . . ?
C74C C77C C78C C79C -171.3(17) . . . . ?
C77C C78C C79C N80C 0.0 . . . . ?
C78C C79C N80C C81C 0.0 . . . . ?
C78C C79C N80C C83C 173(3) . . . . ?
C79C N80C C81C C82C 0.0 . . . . ?
C83C N80C C81C C82C -175(2) . . . . ?
N80C C81C C82C C77C 0.0 . . . . ?
C78C C77C C82C C81C 0.0 . . . . ?
C74C C77C C82C C81C 169(2) . . . . ?
C81C N80C C83C C84C 94(2) . . . . ?
C79C N80C C83C C84C -80(3) . . . . ?
N80C C83C C84C C85C -99(2) . . . . ?
N80C C83C C84C C89C 82(3) . . . . ?
C89C C84C C85C C86C 0.0 . . . . ?
C83C C84C C85C C86C -179(2) . . . . ?
C84C C85C C86C C87C 0.0 . . . . ?
C85C C86C C87C C90C -168(3) . . . . ?
C85C C86C C87C C88C 0.0 . . . . ?
C90C C87C C88C C89C 166(3) . . . . ?
C86C C87C C88C C89C 0.0 . . . . ?
C87C C88C C89C C84C 0.0 . . . . ?
C85C C84C C89C C88C 0.0 . . . . ?
C83C C84C C89C C88C 179(2) . . . . ?
C88C C87C C90C N53C -85(4) . . . . ?
C86C C87C C90C N53C 81(4) . . . . ?
C54C N53C C90C C87C 80(4) . . . . ?
C52C N53C C90C C87C -83(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        45.09
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         4.342
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.181