#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:46:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180195 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/91/7109100.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7109100
loop_
_publ_author_name
'Harapriya Rath'
'Grigore A. Timco'
'Valdis Corradini'
'Alberto Ghirri'
'Umberto del Pennino'
'Antonio Fernandez'
'Robin G. Pritchard'
'Christopher A. Muryn'
'Marco Affronte'
'Richard E. P. Winpenny'
_publ_section_title
;
 Studies of hybrid organic-inorganic [2] and [3]rotaxanes bound to Au
 surfaces
;
_journal_name_full               Chem.Commun.
_journal_page_first              3404
_journal_paper_doi               10.1039/c3cc38699f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C119 H197 Cr7 Cu F8 N2 Ni O36 S'
_chemical_formula_weight         2902.10
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.078(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   64.167(6)
_cell_length_b                   17.1756(9)
_cell_length_c                   31.0638(19)
_cell_measurement_reflns_used    1130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.8598
_cell_measurement_theta_min      2.5372
_cell_volume                     31496(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'OMEGA AND PHI SCANS'
_diffrn_radiation_source         'MICRO FOCUS MONTEL OpTICS'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_sigmaI/netI    0.1184
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53274
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    4.836
_exptl_absorpt_correction_T_max  0.6434
_exptl_absorpt_correction_T_min  0.4447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             12208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.000027(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         16265
_refine_ls_number_restraints     1631
_refine_ls_restrained_S_all      1.345
_refine_ls_R_factor_all          0.2084
_refine_ls_R_factor_gt           0.1467
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4026
_refine_ls_wR_factor_ref         0.4390
_reflns_number_gt                8640
_reflns_number_total             16265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc38699f.txt
_cod_data_source_block
z:\users\chrismuryn\documents\xrepw119\work\test
_cod_database_code               7109100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cr1 Cr 0.36822(5) 0.41555(17) 0.90141(9) 0.0819(9) Uani 0.88 1 d P
Cr2 Cr 0.39944(5) 0.49879(18) 0.84645(9) 0.0839(9) Uani 0.88 1 d P
Cr3 Cr 0.41438(5) 0.43417(17) 0.75853(9) 0.0855(9) Uani 0.88 1 d P
Cr4 Cr 0.41094(5) 0.25759(16) 0.70744(9) 0.0844(9) Uani 0.88 1 d P
Cr5 Cr 0.38287(6) 0.08795(18) 0.70043(10) 0.1002(11) Uani 0.88 1 d P
Cr6 Cr 0.33950(6) 0.0317(2) 0.72977(10) 0.1050(11) Uani 0.88 1 d P
Cr7 Cr 0.31959(7) 0.1033(2) 0.80782(12) 0.1183(13) Uani 0.88 1 d P
Cr8 Cr 0.33223(6) 0.2626(2) 0.87961(11) 0.1117(12) Uani 0.88 1 d P
Ni1 Ni 0.36822(5) 0.41555(17) 0.90141(9) 0.0819(9) Uani 0.13 1 d P
Ni2 Ni 0.39944(5) 0.49879(18) 0.84645(9) 0.0839(9) Uani 0.13 1 d P
Ni3 Ni 0.41438(5) 0.43417(17) 0.75853(9) 0.0855(9) Uani 0.13 1 d P
Ni4 Ni 0.41094(5) 0.25759(16) 0.70744(9) 0.0844(9) Uani 0.13 1 d P
Ni5 Ni 0.38287(6) 0.08795(18) 0.70043(10) 0.1002(11) Uani 0.13 1 d P
Ni6 Ni 0.33950(6) 0.0317(2) 0.72977(10) 0.1050(11) Uani 0.13 1 d P
Ni7 Ni 0.31959(7) 0.1033(2) 0.80782(12) 0.1183(13) Uani 0.13 1 d P
Ni8 Ni 0.33223(6) 0.2626(2) 0.87961(11) 0.1117(12) Uani 0.13 1 d P
Cu1 Cu 0.48274(5) 0.03889(16) 0.97171(8) 0.0979(9) Uani 1 1 d .
F1 F 0.37484(13) 0.4348(5) 0.8451(3) 0.075(2) Uani 1 1 d .
F2 F 0.40771(14) 0.4175(5) 0.8134(2) 0.074(2) Uani 1 1 d .
F3 F 0.39847(14) 0.3394(4) 0.7326(2) 0.070(2) Uani 1 1 d .
F4 F 0.39735(16) 0.1797(5) 0.7328(2) 0.083(3) Uani 1 1 d .
F5 F 0.35669(16) 0.1111(6) 0.7145(3) 0.092(3) Uani 1 1 d .
F6 F 0.34354(15) 0.0865(5) 0.7857(3) 0.089(3) Uani 1 1 d .
F7 F 0.32888(16) 0.2086(6) 0.8205(3) 0.093(3) Uani 1 1 d .
F8 F 0.36049(15) 0.3096(5) 0.8803(3) 0.082(2) Uani 1 1 d .
O1 O 0.3772(2) 0.5217(7) 0.9243(4) 0.095(4) Uani 1 1 d .
O2 O 0.3906(2) 0.5833(8) 0.8767(4) 0.109(4) Uani 1 1 d .
O3 O 0.4003(2) 0.3824(8) 0.9361(4) 0.097(4) Uani 1 1 d .
O4 O 0.41953(19) 0.4554(7) 0.9060(4) 0.095(4) Uani 1 1 d .
O5 O 0.3804(2) 0.5459(7) 0.7871(5) 0.107(4) Uani 1 1 d .
O6 O 0.3862(2) 0.4957(8) 0.7282(4) 0.104(4) Uani 1 1 d .
O7 O 0.4250(2) 0.5629(8) 0.8473(4) 0.113(5) Uani 1 1 d .
O8 O 0.4309(2) 0.5294(7) 0.7843(4) 0.100(4) Uani 1 1 d .
O9 O 0.4200(3) 0.4528(8) 0.7008(4) 0.120(5) Uani 1 1 d .
O10 O 0.4249(2) 0.3312(7) 0.6803(4) 0.090(3) Uani 1 1 d .
O11 O 0.4423(2) 0.3784(9) 0.7873(4) 0.102(4) Uani 1 1 d .
O12 O 0.4385(2) 0.2555(8) 0.7643(4) 0.104(4) Uani 1 1 d .
O13 O 0.3834(2) 0.2627(7) 0.6483(4) 0.100(4) Uani 1 1 d .
O14 O 0.3686(3) 0.1454(8) 0.6409(4) 0.125(5) Uani 1 1 d .
O15 O 0.4243(3) 0.1794(7) 0.6825(5) 0.122(6) Uani 1 1 d .
O16 O 0.4102(3) 0.0644(9) 0.6878(5) 0.127(5) Uani 1 1 d .
O17 O 0.3695(3) -0.0089(8) 0.6667(5) 0.117(5) Uani 1 1 d .
O18 O 0.3358(3) -0.0234(10) 0.6730(5) 0.138(6) Uani 1 1 d .
O19 O 0.3964(2) 0.0257(8) 0.7587(5) 0.114(4) Uani 1 1 d .
O20 O 0.3674(3) -0.0274(8) 0.7653(4) 0.103(4) Uani 1 1 d .
O21 O 0.3128(3) 0.0846(12) 0.6943(5) 0.142(7) Uani 1 1 d .
O22 O 0.2980(2) 0.1321(11) 0.7440(5) 0.140(6) Uani 1 1 d .
O23 O 0.3225(3) -0.0509(8) 0.7433(6) 0.123(5) Uani 1 1 d .
O24 O 0.3107(3) -0.0067(10) 0.7953(5) 0.149(7) Uani 1 1 d .
O25 O 0.2937(3) 0.1215(14) 0.8248(7) 0.165(8) Uani 1 1 d .
O26 O 0.3030(3) 0.2150(13) 0.8768(7) 0.180(8) Uani 1 1 d .
O27 O 0.3403(3) 0.0700(8) 0.8712(5) 0.137(5) Uani 1 1 d .
O28 O 0.3510(3) 0.1743(9) 0.9166(5) 0.127(5) Uani 1 1 d .
O29 O 0.3147(2) 0.3563(11) 0.8439(5) 0.119(5) Uani 1 1 d .
O30 O 0.3377(2) 0.4544(8) 0.8673(5) 0.106(4) Uani 1 1 d .
O31 O 0.3348(3) 0.3132(8) 0.9390(5) 0.121(5) Uani 1 1 d .
O32 O 0.3632(3) 0.3983(8) 0.9585(4) 0.107(4) Uani 1 1 d .
O33 O 0.4660(2) -0.0533(7) 0.9769(4) 0.103(4) Uani 1 1 d .
O34 O 0.4954(2) -0.1175(8) 1.0277(5) 0.121(5) Uani 1 1 d .
O35 O 0.4819(3) 0.0788(9) 1.0303(5) 0.133(5) Uani 1 1 d .
O36 O 0.4880(3) -0.0116(9) 0.9224(4) 0.113(5) Uani 1 1 d .
C1 C 0.3821(3) 0.5833(9) 0.9073(5) 0.092(5) Uani 1 1 d D
C2 C 0.3796(2) 0.6622(9) 0.9296(4) 0.096(6) Uani 1 1 d D
C3 C 0.3960(3) 0.6614(11) 0.9801(4) 0.124(7) Uani 1 1 d D
H3A H 0.4115 0.6596 0.9816 0.186 Uiso 1 1 calc R
H3B H 0.3931 0.6155 0.9957 0.186 Uiso 1 1 calc R
H3C H 0.3939 0.7086 0.9957 0.186 Uiso 1 1 calc R
C4 C 0.3846(3) 0.7276(8) 0.9028(5) 0.117(7) Uani 1 1 d D
H4A H 0.3825 0.7776 0.9158 0.176 Uiso 1 1 calc R
H4B H 0.3743 0.7244 0.8698 0.176 Uiso 1 1 calc R
H4C H 0.4003 0.7233 0.9055 0.176 Uiso 1 1 calc R
C5 C 0.3554(2) 0.6679(10) 0.9262(6) 0.106(6) Uani 1 1 d D
H5A H 0.3544 0.7085 0.9475 0.160 Uiso 1 1 calc R
H5B H 0.3509 0.6178 0.9350 0.160 Uiso 1 1 calc R
H5C H 0.3453 0.6809 0.8940 0.160 Uiso 1 1 calc R
C6 C 0.4178(3) 0.4095(12) 0.9377(5) 0.087(5) Uani 1 1 d .
C7 C 0.4398(3) 0.3991(14) 0.9797(6) 0.140(9) Uani 1 1 d D
C8 C 0.4349(5) 0.341(2) 1.0116(9) 0.37(4) Uani 1 1 d D
H8A H 0.4353 0.3680 1.0397 0.548 Uiso 1 1 calc R
H8B H 0.4464 0.3001 1.0204 0.548 Uiso 1 1 calc R
H8C H 0.4199 0.3182 0.9950 0.548 Uiso 1 1 calc R
C9 C 0.4574(4) 0.366(2) 0.9641(9) 0.36(4) Uani 1 1 d D
H9A H 0.4638 0.3186 0.9819 0.533 Uiso 1 1 calc R
H9B H 0.4695 0.4045 0.9697 0.533 Uiso 1 1 calc R
H9C H 0.4504 0.3539 0.9307 0.533 Uiso 1 1 calc R
C10 C 0.4463(6) 0.4761(15) 1.0039(10) 0.25(2) Uani 1 1 d D
H10A H 0.4466 0.5156 0.9814 0.377 Uiso 1 1 calc R
H10B H 0.4613 0.4720 1.0292 0.377 Uiso 1 1 calc R
H10C H 0.4352 0.4910 1.0169 0.377 Uiso 1 1 calc R
C11 C 0.3769(4) 0.5396(14) 0.7444(6) 0.109(7) Uani 1 1 d .
C12 C 0.3594(6) 0.5889(18) 0.7106(9) 0.227(13) Uani 1 1 d DU
C13 C 0.3559(6) 0.5801(15) 0.6601(9) 0.226(13) Uani 1 1 d DU
H13A H 0.3433 0.5442 0.6447 0.340 Uiso 1 1 calc R
H13B H 0.3697 0.5593 0.6581 0.340 Uiso 1 1 calc R
H13C H 0.3524 0.6310 0.6446 0.340 Uiso 1 1 calc R
C15 C 0.3690(6) 0.6690(17) 0.7267(9) 0.256(14) Uani 1 1 d DU
H15A H 0.3791 0.6671 0.7598 0.384 Uiso 1 1 calc R
H15B H 0.3566 0.7055 0.7223 0.384 Uiso 1 1 calc R
H15C H 0.3775 0.6865 0.7082 0.384 Uiso 1 1 calc R
C16 C 0.4352(3) 0.5660(9) 0.8214(7) 0.094(5) Uani 1 1 d D
C17 C 0.4548(3) 0.6244(9) 0.8340(6) 0.127(8) Uani 1 1 d D
C18 C 0.4442(4) 0.7044(9) 0.8267(11) 0.23(2) Uani 1 1 d D
H18A H 0.4376 0.7136 0.8499 0.350 Uiso 1 1 calc R
H18B H 0.4322 0.7077 0.7952 0.350 Uiso 1 1 calc R
H18C H 0.4558 0.7438 0.8302 0.350 Uiso 1 1 calc R
C19 C 0.4707(3) 0.6114(12) 0.8845(6) 0.137(8) Uani 1 1 d D
H19A H 0.4833 0.6485 0.8929 0.205 Uiso 1 1 calc R
H19B H 0.4767 0.5581 0.8882 0.205 Uiso 1 1 calc R
H19C H 0.4625 0.6191 0.9049 0.205 Uiso 1 1 calc R
C20 C 0.4684(4) 0.6121(15) 0.8037(9) 0.197(15) Uani 1 1 d D
H20A H 0.4608 0.6387 0.7736 0.296 Uiso 1 1 calc R
H20B H 0.4694 0.5563 0.7982 0.296 Uiso 1 1 calc R
H20C H 0.4836 0.6336 0.8197 0.296 Uiso 1 1 calc R
C21 C 0.4265(3) 0.3996(11) 0.6774(5) 0.082(5) Uani 1 1 d .
C22 C 0.4338(3) 0.4418(10) 0.6415(6) 0.111(7) Uani 1 1 d D
C23 C 0.4384(3) 0.3780(10) 0.6126(6) 0.120(7) Uani 1 1 d D
H23A H 0.4466 0.3352 0.6332 0.180 Uiso 1 1 calc R
H23B H 0.4476 0.3989 0.5965 0.180 Uiso 1 1 calc R
H23C H 0.4240 0.3587 0.5894 0.180 Uiso 1 1 calc R
C24 C 0.4148(4) 0.4922(14) 0.6101(8) 0.196(15) Uani 1 1 d D
H24A H 0.4185 0.5116 0.5842 0.293 Uiso 1 1 calc R
H24B H 0.4127 0.5363 0.6280 0.293 Uiso 1 1 calc R
H24C H 0.4008 0.4616 0.5976 0.293 Uiso 1 1 calc R
C25 C 0.4550(4) 0.4890(13) 0.6672(7) 0.152(10) Uani 1 1 d D
H25A H 0.4602 0.5128 0.6446 0.228 Uiso 1 1 calc R
H25B H 0.4668 0.4549 0.6883 0.228 Uiso 1 1 calc R
H25C H 0.4516 0.5299 0.6855 0.228 Uiso 1 1 calc R
C26 C 0.4490(3) 0.3085(15) 0.7881(6) 0.094(6) Uani 1 1 d .
C27 C 0.4743(5) 0.2949(14) 0.8180(10) 0.180(12) Uani 1 1 d D
C28 C 0.4871(7) 0.336(2) 0.7934(18) 0.43(5) Uani 1 1 d D
H28A H 0.4993 0.3024 0.7928 0.646 Uiso 1 1 calc R
H28B H 0.4936 0.3844 0.8101 0.646 Uiso 1 1 calc R
H28C H 0.4768 0.3484 0.7613 0.646 Uiso 1 1 calc R
C29 C 0.4792(7) 0.328(2) 0.8656(11) 0.51(7) Uani 1 1 d D
H29A H 0.4716 0.3787 0.8624 0.759 Uiso 1 1 calc R
H29B H 0.4956 0.3349 0.8822 0.759 Uiso 1 1 calc R
H29C H 0.4736 0.2926 0.8832 0.759 Uiso 1 1 calc R
C30 C 0.4798(4) 0.2090(13) 0.8212(9) 0.166(11) Uani 1 1 d D
H30A H 0.4934 0.1990 0.8494 0.249 Uiso 1 1 calc R
H30B H 0.4824 0.1929 0.7935 0.249 Uiso 1 1 calc R
H30C H 0.4671 0.1793 0.8228 0.249 Uiso 1 1 calc R
C31 C 0.3702(4) 0.2096(11) 0.6264(6) 0.095(6) Uani 1 1 d .
C32 C 0.3546(3) 0.2274(9) 0.5756(5) 0.131(10) Uani 1 1 d D
C33 C 0.3632(5) 0.1798(13) 0.5451(6) 0.206(15) Uani 1 1 d D
H33A H 0.3595 0.1248 0.5468 0.310 Uiso 1 1 calc R
H33B H 0.3797 0.1858 0.5560 0.310 Uiso 1 1 calc R
H33C H 0.3560 0.1978 0.5126 0.310 Uiso 1 1 calc R
C34 C 0.3309(4) 0.2054(16) 0.5690(8) 0.189(14) Uani 1 1 d D
H34A H 0.3238 0.2489 0.5786 0.283 Uiso 1 1 calc R
H34B H 0.3313 0.1597 0.5882 0.283 Uiso 1 1 calc R
H34C H 0.3221 0.1933 0.5360 0.283 Uiso 1 1 calc R
C35 C 0.3552(4) 0.3123(9) 0.5637(6) 0.136(9) Uani 1 1 d D
H35A H 0.3466 0.3199 0.5300 0.204 Uiso 1 1 calc R
H35B H 0.3709 0.3287 0.5720 0.204 Uiso 1 1 calc R
H35C H 0.3484 0.3435 0.5811 0.204 Uiso 1 1 calc R
C36 C 0.4232(4) 0.112(2) 0.6789(7) 0.125(9) Uani 1 1 d .
C37 C 0.4371(4) 0.0669(10) 0.6589(7) 0.162(12) Uani 1 1 d D
C38 C 0.4526(5) 0.1212(14) 0.6475(12) 0.28(3) Uani 1 1 d D
H38A H 0.4519 0.1731 0.6598 0.419 Uiso 1 1 calc R
H38B H 0.4479 0.1241 0.6135 0.419 Uiso 1 1 calc R
H38C H 0.4682 0.1016 0.6617 0.419 Uiso 1 1 calc R
C39 C 0.4515(4) 0.0090(16) 0.6954(8) 0.187(14) Uani 1 1 d D
H39A H 0.4649 0.0354 0.7179 0.280 Uiso 1 1 calc R
H39B H 0.4563 -0.0331 0.6800 0.280 Uiso 1 1 calc R
H39C H 0.4426 -0.0129 0.7119 0.280 Uiso 1 1 calc R
C40 C 0.4230(4) 0.0238(17) 0.6137(8) 0.196(14) Uani 1 1 d D
H40A H 0.4153 0.0617 0.5889 0.293 Uiso 1 1 calc R
H40B H 0.4117 -0.0089 0.6190 0.293 Uiso 1 1 calc R
H40C H 0.4329 -0.0090 0.6041 0.293 Uiso 1 1 calc R
C41 C 0.3500(6) -0.0336(16) 0.6535(8) 0.124(8) Uani 1 1 d .
C42 C 0.3424(4) -0.0999(11) 0.6154(6) 0.139(9) Uani 1 1 d D
C43 C 0.3297(6) -0.1660(14) 0.6265(9) 0.25(2) Uani 1 1 d D
H43A H 0.3397 -0.1926 0.6549 0.371 Uiso 1 1 calc R
H43B H 0.3246 -0.2030 0.6003 0.371 Uiso 1 1 calc R
H43C H 0.3165 -0.1452 0.6313 0.371 Uiso 1 1 calc R
C44 C 0.3274(5) -0.0589(14) 0.5713(7) 0.211(15) Uani 1 1 d D
H44A H 0.3228 -0.0955 0.5451 0.317 Uiso 1 1 calc R
H44B H 0.3357 -0.0154 0.5651 0.317 Uiso 1 1 calc R
H44C H 0.3139 -0.0390 0.5751 0.317 Uiso 1 1 calc R
C45 C 0.3633(5) -0.131(2) 0.6101(14) 0.35(4) Uani 1 1 d D
H45A H 0.3760 -0.0954 0.6254 0.521 Uiso 1 1 calc R
H45B H 0.3604 -0.1350 0.5767 0.521 Uiso 1 1 calc R
H45C H 0.3670 -0.1825 0.6246 0.521 Uiso 1 1 calc R
C46 C 0.3874(5) -0.0237(12) 0.7753(6) 0.097(6) Uani 1 1 d .
C47 C 0.4024(3) -0.0786(13) 0.8102(7) 0.144(10) Uani 1 1 d D
C48 C 0.4268(3) -0.0728(12) 0.8160(8) 0.135(8) Uani 1 1 d D
H48A H 0.4274 -0.0565 0.7863 0.202 Uiso 1 1 calc R
H48B H 0.4341 -0.1237 0.8251 0.202 Uiso 1 1 calc R
H48C H 0.4346 -0.0345 0.8403 0.202 Uiso 1 1 calc R
C49 C 0.4011(5) -0.059(2) 0.8566(8) 0.27(2) Uani 1 1 d D
H49A H 0.4108 -0.0141 0.8705 0.402 Uiso 1 1 calc R
H49B H 0.4064 -0.1039 0.8777 0.402 Uiso 1 1 calc R
H49C H 0.3854 -0.0471 0.8517 0.402 Uiso 1 1 calc R
C50 C 0.3926(4) -0.1591(13) 0.7940(11) 0.23(2) Uani 1 1 d D
H50A H 0.3760 -0.1565 0.7811 0.344 Uiso 1 1 calc R
H50B H 0.3979 -0.1951 0.8205 0.344 Uiso 1 1 calc R
H50C H 0.3976 -0.1776 0.7698 0.344 Uiso 1 1 calc R
C51 C 0.2985(5) 0.1134(17) 0.7035(9) 0.134(9) Uani 1 1 d .
C52 C 0.2758(3) 0.1464(14) 0.6625(7) 0.140(9) Uani 1 1 d D
C53 C 0.2635(4) 0.0696(15) 0.6471(12) 0.30(2) Uani 1 1 d D
H53A H 0.2629 0.0426 0.6744 0.443 Uiso 1 1 calc R
H53B H 0.2717 0.0372 0.6329 0.443 Uiso 1 1 calc R
H53C H 0.2481 0.0792 0.6243 0.443 Uiso 1 1 calc R
C54 C 0.2614(4) 0.1982(18) 0.6795(8) 0.197(15) Uani 1 1 d D
H54A H 0.2517 0.2315 0.6538 0.296 Uiso 1 1 calc R
H54B H 0.2713 0.2307 0.7054 0.296 Uiso 1 1 calc R
H54C H 0.2518 0.1657 0.6903 0.296 Uiso 1 1 calc R
C55 C 0.2816(4) 0.184(2) 0.6247(7) 0.23(2) Uani 1 1 d D
H55A H 0.2848 0.2397 0.6319 0.349 Uiso 1 1 calc R
H55B H 0.2688 0.1790 0.5944 0.349 Uiso 1 1 calc R
H55C H 0.2950 0.1589 0.6231 0.349 Uiso 1 1 calc R
C56 C 0.3126(4) -0.0585(14) 0.7713(9) 0.116(7) Uani 1 1 d .
C57 C 0.3044(5) -0.1359(15) 0.7760(8) 0.171(12) Uani 1 1 d D
C58 C 0.2983(8) -0.1756(18) 0.7295(10) 0.38(4) Uani 1 1 d D
H58A H 0.3121 -0.1830 0.7234 0.567 Uiso 1 1 calc R
H58B H 0.2876 -0.1434 0.7048 0.567 Uiso 1 1 calc R
H58C H 0.2915 -0.2264 0.7301 0.567 Uiso 1 1 calc R
C59 C 0.3226(5) -0.1795(17) 0.8148(12) 0.28(2) Uani 1 1 d D
H59A H 0.3156 -0.2190 0.8277 0.413 Uiso 1 1 calc R
H59B H 0.3313 -0.1430 0.8396 0.413 Uiso 1 1 calc R
H59C H 0.3328 -0.2049 0.8024 0.413 Uiso 1 1 calc R
C60 C 0.2835(5) -0.1315(19) 0.7869(13) 0.25(2) Uani 1 1 d D
H60A H 0.2702 -0.1219 0.7580 0.381 Uiso 1 1 calc R
H60B H 0.2851 -0.0890 0.8090 0.381 Uiso 1 1 calc R
H60C H 0.2815 -0.1808 0.8007 0.381 Uiso 1 1 calc R
C61 C 0.2914(7) 0.151(2) 0.8540(11) 0.202(19) Uani 1 1 d .
C62 C 0.2687(4) 0.160(2) 0.8633(9) 0.192(16) Uani 1 1 d D
C63 C 0.2751(5) 0.122(2) 0.9107(10) 0.234(19) Uani 1 1 d D
H63A H 0.2864 0.1547 0.9345 0.350 Uiso 1 1 calc R
H63B H 0.2815 0.0706 0.9104 0.350 Uiso 1 1 calc R
H63C H 0.2616 0.1173 0.9179 0.350 Uiso 1 1 calc R
C64 C 0.2578(7) 0.237(2) 0.8645(19) 0.52(7) Uani 1 1 d D
H64A H 0.2436 0.2421 0.8369 0.777 Uiso 1 1 calc R
H64B H 0.2680 0.2797 0.8644 0.777 Uiso 1 1 calc R
H64C H 0.2547 0.2408 0.8929 0.777 Uiso 1 1 calc R
C65 C 0.2528(6) 0.110(3) 0.8245(13) 0.36(4) Uani 1 1 d D
H65A H 0.2600 0.0966 0.8029 0.543 Uiso 1 1 calc R
H65B H 0.2388 0.1394 0.8076 0.543 Uiso 1 1 calc R
H65C H 0.2493 0.0628 0.8377 0.543 Uiso 1 1 calc R
C66 C 0.3508(5) 0.1052(19) 0.9103(8) 0.153(12) Uani 1 1 d .
C67 C 0.3602(5) 0.0484(17) 0.9505(7) 0.27(3) Uani 1 1 d D
C68 C 0.3409(6) 0.023(3) 0.9642(11) 0.39(4) Uani 1 1 d D
H68A H 0.3448 -0.0264 0.9809 0.592 Uiso 1 1 calc R
H68B H 0.3270 0.0172 0.9360 0.592 Uiso 1 1 calc R
H68C H 0.3385 0.0629 0.9845 0.592 Uiso 1 1 calc R
C69 C 0.3703(6) -0.023(2) 0.9373(10) 0.26(2) Uani 1 1 d D
H69A H 0.3868 -0.0176 0.9498 0.386 Uiso 1 1 calc R
H69B H 0.3644 -0.0271 0.9031 0.386 Uiso 1 1 calc R
H69C H 0.3662 -0.0693 0.9504 0.386 Uiso 1 1 calc R
C70 C 0.3780(8) 0.092(2) 0.9901(11) 0.46(5) Uani 1 1 d D
H70A H 0.3910 0.1034 0.9819 0.684 Uiso 1 1 calc R
H70B H 0.3830 0.0602 1.0186 0.684 Uiso 1 1 calc R
H70C H 0.3716 0.1411 0.9957 0.684 Uiso 1 1 calc R
C71 C 0.3182(5) 0.4261(17) 0.8456(6) 0.116(8) Uani 1 1 d .
C72 C 0.2989(3) 0.4818(15) 0.8246(8) 0.22(2) Uani 1 1 d D
C73 C 0.3042(5) 0.5379(17) 0.7926(11) 0.26(3) Uani 1 1 d D
H73A H 0.2919 0.5755 0.7796 0.387 Uiso 1 1 calc R
H73B H 0.3060 0.5088 0.7671 0.387 Uiso 1 1 calc R
H73C H 0.3183 0.5656 0.8105 0.387 Uiso 1 1 calc R
C74 C 0.2769(3) 0.4404(14) 0.7963(9) 0.209(16) Uani 1 1 d D
H74A H 0.2794 0.4035 0.7748 0.313 Uiso 1 1 calc R
H74B H 0.2655 0.4787 0.7783 0.313 Uiso 1 1 calc R
H74C H 0.2715 0.4122 0.8174 0.313 Uiso 1 1 calc R
C75 C 0.2971(4) 0.526(2) 0.8654(9) 0.28(3) Uani 1 1 d D
H75A H 0.3123 0.5411 0.8872 0.421 Uiso 1 1 calc R
H75B H 0.2902 0.4920 0.8816 0.421 Uiso 1 1 calc R
H75C H 0.2878 0.5722 0.8538 0.421 Uiso 1 1 calc R
C76 C 0.3495(4) 0.3613(14) 0.9665(6) 0.096(6) Uani 1 1 d .
C77 C 0.3481(3) 0.3702(9) 1.0149(5) 0.096(6) Uani 1 1 d D
C78 C 0.3294(4) 0.3218(15) 1.0194(8) 0.192(14) Uani 1 1 d D
H78A H 0.3281 0.3340 1.0491 0.287 Uiso 1 1 calc R
H78B H 0.3329 0.2664 1.0187 0.287 Uiso 1 1 calc R
H78C H 0.3150 0.3337 0.9934 0.287 Uiso 1 1 calc R
C79 C 0.3705(3) 0.3410(14) 1.0504(6) 0.162(11) Uani 1 1 d D
H79A H 0.3829 0.3696 1.0467 0.243 Uiso 1 1 calc R
H79B H 0.3720 0.2853 1.0454 0.243 Uiso 1 1 calc R
H79C H 0.3710 0.3492 1.0821 0.243 Uiso 1 1 calc R
C80 C 0.3453(5) 0.4553(9) 1.0230(9) 0.187(14) Uani 1 1 d D
H80A H 0.3455 0.4626 1.0545 0.281 Uiso 1 1 calc R
H80B H 0.3308 0.4740 0.9997 0.281 Uiso 1 1 calc R
H80C H 0.3577 0.4849 1.0201 0.281 Uiso 1 1 calc R
N1 N 0.4524(3) 0.1021(9) 0.9289(5) 0.106(5) Uani 1 1 d .
N2 N 0.3652(3) 0.2971(16) 0.7929(7) 0.173(9) Uani 1 1 d .
H2A H 0.3562 0.2862 0.8091 0.208 Uiso 1 1 calc R
H2B H 0.3662 0.3505 0.7923 0.208 Uiso 1 1 calc R
S1 S 0.2789(3) 0.4540(17) 0.6118(5) 0.511(19) Uani 1 1 d D
C81 C 0.4745(4) -0.1087(10) 1.0027(6) 0.082(5) Uani 1 1 d .
C82 C 0.4575(4) -0.1770(12) 1.0013(6) 0.109(6) Uani 1 1 d .
C83 C 0.4349(4) -0.1416(14) 0.9997(9) 0.143(9) Uani 1 1 d .
H83A H 0.4254 -0.1832 1.0038 0.215 Uiso 1 1 calc R
H83B H 0.4270 -0.1162 0.9694 0.215 Uiso 1 1 calc R
H83C H 0.4381 -0.1033 1.0248 0.215 Uiso 1 1 calc R
C84 C 0.4525(4) -0.2183(16) 0.9576(7) 0.162(10) Uani 1 1 d .
H84A H 0.4476 -0.1811 0.9316 0.243 Uiso 1 1 calc R
H84B H 0.4404 -0.2563 0.9530 0.243 Uiso 1 1 calc R
H84C H 0.4661 -0.2455 0.9586 0.243 Uiso 1 1 calc R
C85 C 0.4663(4) -0.2162(19) 1.0452(7) 0.187(14) Uani 1 1 d .
H85A H 0.4802 -0.2442 1.0485 0.281 Uiso 1 1 calc R
H85B H 0.4550 -0.2533 1.0469 0.281 Uiso 1 1 calc R
H85C H 0.4698 -0.1781 1.0706 0.281 Uiso 1 1 calc R
C86 C 0.4966(4) 0.0573(14) 1.0701(7) 0.103(6) Uani 1 1 d .
C87 C 0.4920(4) 0.1063(14) 1.1109(7) 0.117(7) Uani 1 1 d .
C88 C 0.5046(4) 0.0582(16) 1.1576(6) 0.157(11) Uani 1 1 d .
H88A H 0.4980 0.0711 1.1803 0.235 Uiso 1 1 calc R
H88B H 0.5207 0.0714 1.1707 0.235 Uiso 1 1 calc R
H88C H 0.5027 0.0024 1.1506 0.235 Uiso 1 1 calc R
C89 C 0.5041(6) 0.1825(16) 1.1144(10) 0.211(17) Uani 1 1 d .
H89A H 0.4934 0.2216 1.0951 0.317 Uiso 1 1 calc R
H89B H 0.5163 0.1758 1.1032 0.317 Uiso 1 1 calc R
H89C H 0.5105 0.1998 1.1470 0.317 Uiso 1 1 calc R
C90 C 0.4681(4) 0.1115(13) 1.1036(7) 0.122(7) Uani 1 1 d .
H90A H 0.4603 0.1473 1.0777 0.184 Uiso 1 1 calc R
H90B H 0.4669 0.1308 1.1322 0.184 Uiso 1 1 calc R
H90C H 0.4611 0.0598 1.0960 0.184 Uiso 1 1 calc R
C91 C 0.4375(5) 0.1365(16) 0.9441(7) 0.143(10) Uani 1 1 d .
H91 H 0.4416 0.1401 0.9769 0.172 Uiso 1 1 calc R
C92 C 0.4170(5) 0.1661(18) 0.9159(7) 0.186(15) Uani 1 1 d .
H92 H 0.4060 0.1805 0.9279 0.224 Uiso 1 1 calc R
C93 C 0.4132(7) 0.174(3) 0.8717(8) 0.29(3) Uani 1 1 d .
C94 C 0.4287(7) 0.146(3) 0.8540(9) 0.26(2) Uani 1 1 d .
H94 H 0.4260 0.1523 0.8218 0.317 Uiso 1 1 calc R
C95 C 0.4479(5) 0.1086(13) 0.8833(7) 0.133(8) Uani 1 1 d .
H95 H 0.4581 0.0872 0.8711 0.160 Uiso 1 1 calc R
C96 C 0.3839(3) 0.1904(15) 0.8305(8) 0.134(9) Uani 1 1 d .
H96A H 0.3793 0.1605 0.8009 0.161 Uiso 1 1 calc R
H96B H 0.3725 0.1873 0.8444 0.161 Uiso 1 1 calc R
C97 C 0.3920(7) 0.2657(12) 0.8285(10) 0.200(18) Uani 1 1 d .
H97A H 0.4029 0.2678 0.8132 0.240 Uiso 1 1 calc R
H97B H 0.3982 0.2922 0.8592 0.240 Uiso 1 1 calc R
C98 C 0.3541(4) 0.277(2) 0.7523(8) 0.190(16) Uani 1 1 d .
H98A H 0.3472 0.2263 0.7535 0.228 Uiso 1 1 calc R
H98B H 0.3650 0.2685 0.7373 0.228 Uiso 1 1 calc R
C99 C 0.3350(3) 0.3292(10) 0.7186(4) 0.122(8) Uani 1 1 d G
C100 C 0.3153(4) 0.3475(12) 0.7251(7) 0.195(15) Uani 1 1 d G
H100 H 0.3138 0.3330 0.7533 0.234 Uiso 1 1 calc R
C101 C 0.2978(3) 0.3871(14) 0.6904(9) 0.24(2) Uani 1 1 d G
H101 H 0.2844 0.3996 0.6949 0.292 Uiso 1 1 calc R
C102 C 0.3000(3) 0.4085(12) 0.6493(8) 0.26(2) Uani 1 1 d GD
C103 C 0.3197(4) 0.3902(13) 0.6428(4) 0.237(19) Uani 1 1 d G
H103 H 0.3212 0.4047 0.6146 0.284 Uiso 1 1 calc R
C104 C 0.3372(3) 0.3506(12) 0.6774(5) 0.167(12) Uani 1 1 d G
H104 H 0.3506 0.3381 0.6730 0.201 Uiso 1 1 calc R
C155 C 0.3399(6) 0.606(3) 0.7202(11) 0.29(3) Uani 1 1 d .
H15D H 0.3332 0.5569 0.7252 0.432 Uiso 1 1 calc R
H15E H 0.3288 0.6338 0.6937 0.432 Uiso 1 1 calc R
H15F H 0.3443 0.6380 0.7484 0.432 Uiso 1 1 calc R
C108 C 0.2876(16) 0.504(5) 0.587(3) 0.65(9) Uiso 1 1 d D
H10D H 0.2970 0.5445 0.6079 0.982 Uiso 1 1 calc R
H10E H 0.2750 0.5291 0.5611 0.982 Uiso 1 1 calc R
H10F H 0.2968 0.4743 0.5739 0.982 Uiso 1 1 calc R
C200 C 0.4373(8) 0.725(2) 0.6411(13) 0.62(3) Uani 1 1 d GDU
C201 C 0.4599(9) 0.705(2) 0.665(2) 0.62(3) Uani 1 1 d GDU
H201 H 0.4672 0.6718 0.6510 0.745 Uiso 1 1 calc R
C202 C 0.4717(7) 0.733(3) 0.710(2) 0.62(3) Uani 1 1 d GU
H202 H 0.4872 0.7187 0.7269 0.744 Uiso 1 1 calc R
C203 C 0.4610(13) 0.781(3) 0.7313(13) 0.62(3) Uani 1 1 d GU
H203 H 0.4691 0.7997 0.7621 0.744 Uiso 1 1 calc R
C204 C 0.4384(14) 0.801(2) 0.707(2) 0.62(3) Uani 1 1 d GU
H204 H 0.4310 0.8339 0.7214 0.741 Uiso 1 1 calc R
C205 C 0.4265(8) 0.773(3) 0.662(2) 0.62(3) Uani 1 1 d GDU
H205 H 0.4111 0.7870 0.6455 0.744 Uiso 1 1 calc R
C206 C 0.4265(15) 0.707(4) 0.5934(16) 0.63(3) Uani 1 1 d DU
H20D H 0.4101 0.7028 0.5849 0.944 Uiso 1 1 calc R
H20E H 0.4323 0.6579 0.5869 0.944 Uiso 1 1 calc R
H20F H 0.4294 0.7489 0.5749 0.944 Uiso 1 1 calc R
C207 C 0.2887(6) 0.187(2) 0.4376(11) 0.415(19) Uani 1 1 d GDU
H207 H 0.2893 0.1370 0.4246 0.498 Uiso 1 1 calc R
C208 C 0.2979(5) 0.251(3) 0.4248(10) 0.412(19) Uani 1 1 d GU
H208 H 0.3048 0.2461 0.4030 0.494 Uiso 1 1 calc R
C209 C 0.2970(5) 0.324(2) 0.4439(13) 0.411(19) Uani 1 1 d GU
H209 H 0.3033 0.3680 0.4351 0.493 Uiso 1 1 calc R
C210 C 0.2868(6) 0.3314(17) 0.4759(13) 0.414(19) Uani 1 1 d GU
H210 H 0.2862 0.3809 0.4889 0.497 Uiso 1 1 calc R
C211 C 0.2776(5) 0.267(2) 0.4887(10) 0.414(19) Uani 1 1 d GDU
H211 H 0.2707 0.2719 0.5105 0.497 Uiso 1 1 calc R
C212 C 0.2785(4) 0.1942(18) 0.4696(10) 0.417(19) Uani 1 1 d GDU
C213 C 0.2739(7) 0.127(3) 0.4902(16) 0.43(2) Uani 1 1 d DU
H21A H 0.2860 0.0888 0.4959 0.641 Uiso 1 1 calc R
H21B H 0.2594 0.1043 0.4690 0.641 Uiso 1 1 calc R
H21C H 0.2728 0.1407 0.5199 0.641 Uiso 1 1 calc R
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F8 Cr1 O30 93.9(5) . .
F8 Cr1 O32 93.1(5) . .
O30 Cr1 O32 93.3(6) . .
F8 Cr1 O1 177.8(5) . .
O30 Cr1 O1 88.3(6) . .
O32 Cr1 O1 86.7(5) . .
F8 Cr1 F1 88.4(3) . .
O30 Cr1 F1 88.9(4) . .
O32 Cr1 F1 177.2(5) . .
O1 Cr1 F1 91.7(4) . .
F8 Cr1 O3 89.3(5) . .
O30 Cr1 O3 176.4(6) . .
O32 Cr1 O3 88.2(6) . .
O1 Cr1 O3 88.5(5) . .
F1 Cr1 O3 89.5(4) . .
F1 Cr2 F2 88.2(4) . .
F1 Cr2 O2 92.6(5) . .
F2 Cr2 O2 177.1(5) . .
F1 Cr2 O4 92.0(5) . .
F2 Cr2 O4 90.6(4) . .
O2 Cr2 O4 92.2(5) . .
F1 Cr2 O5 90.6(5) . .
F2 Cr2 O5 90.0(5) . .
O2 Cr2 O5 87.2(6) . .
O4 Cr2 O5 177.4(6) . .
F1 Cr2 O7 178.8(5) . .
F2 Cr2 O7 90.6(5) . .
O2 Cr2 O7 88.6(6) . .
O4 Cr2 O7 87.9(6) . .
O5 Cr2 O7 89.6(6) . .
O11 Cr3 F3 91.0(5) . .
O11 Cr3 F2 90.2(4) . .
F3 Cr3 F2 88.8(3) . .
O11 Cr3 O8 88.2(6) . .
F3 Cr3 O8 178.9(5) . .
F2 Cr3 O8 92.0(4) . .
O11 Cr3 O6 177.6(6) . .
F3 Cr3 O6 90.9(5) . .
F2 Cr3 O6 91.2(4) . .
O8 Cr3 O6 89.8(6) . .
O11 Cr3 O9 92.0(6) . .
F3 Cr3 O9 90.8(4) . .
F2 Cr3 O9 177.8(5) . .
O8 Cr3 O9 88.5(5) . .
O6 Cr3 O9 86.6(6) . .
O15 Cr4 O10 85.7(6) . .
O15 Cr4 F4 91.4(5) . .
O10 Cr4 F4 177.0(4) . .
O15 Cr4 F3 177.6(6) . .
O10 Cr4 F3 92.1(4) . .
F4 Cr4 F3 90.8(3) . .
O15 Cr4 O12 87.9(7) . .
O10 Cr4 O12 89.8(6) . .
F4 Cr4 O12 90.7(5) . .
F3 Cr4 O12 91.1(5) . .
O15 Cr4 O13 91.9(6) . .
O10 Cr4 O13 87.9(5) . .
F4 Cr4 O13 91.5(5) . .
F3 Cr4 O13 89.0(4) . .
O12 Cr4 O13 177.7(6) . .
F4 Cr5 F5 89.9(4) . .
F4 Cr5 O17 176.8(6) . .
F5 Cr5 O17 93.2(6) . .
F4 Cr5 O14 91.8(5) . .
F5 Cr5 O14 89.1(6) . .
O17 Cr5 O14 88.8(6) . .
F4 Cr5 O16 89.3(6) . .
F5 Cr5 O16 178.5(6) . .
O17 Cr5 O16 87.6(7) . .
O14 Cr5 O16 92.1(7) . .
F4 Cr5 O19 90.9(5) . .
F5 Cr5 O19 90.8(5) . .
O17 Cr5 O19 88.5(6) . .
O14 Cr5 O19 177.3(7) . .
O16 Cr5 O19 88.0(6) . .
O21 Cr6 F6 93.6(6) . .
O21 Cr6 F5 89.5(7) . .
F6 Cr6 F5 89.3(4) . .
O21 Cr6 O18 86.8(7) . .
F6 Cr6 O18 179.2(7) . .
F5 Cr6 O18 90.0(6) . .
O21 Cr6 O23 91.2(8) . .
F6 Cr6 O23 93.0(6) . .
F5 Cr6 O23 177.5(6) . .
O18 Cr6 O23 87.7(8) . .
O21 Cr6 O20 177.8(7) . .
F6 Cr6 O20 88.6(5) . .
F5 Cr6 O20 91.2(5) . .
O18 Cr6 O20 91.1(6) . .
O23 Cr6 O20 88.0(7) . .
F7 Cr7 F6 89.3(4) . .
F7 Cr7 O25 91.4(7) . .
F6 Cr7 O25 175.2(7) . .
F7 Cr7 O24 178.7(8) . .
F6 Cr7 O24 89.8(6) . .
O25 Cr7 O24 89.6(9) . .
F7 Cr7 O27 92.0(5) . .
F6 Cr7 O27 89.5(6) . .
O25 Cr7 O27 95.2(8) . .
O24 Cr7 O27 87.1(7) . .
F7 Cr7 O22 90.6(6) . .
F6 Cr7 O22 91.3(5) . .
O25 Cr7 O22 84.0(7) . .
O24 Cr7 O22 90.3(7) . .
O27 Cr7 O22 177.3(7) . .
F8 Cr8 O31 94.0(5) . .
F8 Cr8 F7 88.1(4) . .
O31 Cr8 F7 177.7(5) . .
F8 Cr8 O28 87.8(6) . .
O31 Cr8 O28 89.2(6) . .
F7 Cr8 O28 90.0(5) . .
F8 Cr8 O26 178.3(6) . .
O31 Cr8 O26 87.4(7) . .
F7 Cr8 O26 90.5(6) . .
O28 Cr8 O26 93.3(8) . .
F8 Cr8 O29 89.5(6) . .
O31 Cr8 O29 89.3(6) . .
F7 Cr8 O29 91.7(5) . .
O28 Cr8 O29 176.8(7) . .
O26 Cr8 O29 89.5(8) . .
O36 Cu1 O34 88.2(7) . 5_657
O36 Cu1 O33 88.6(6) . .
O34 Cu1 O33 168.6(6) 5_657 .
O36 Cu1 O35 169.3(6) . .
O34 Cu1 O35 91.8(7) 5_657 .
O33 Cu1 O35 89.4(6) . .
O36 Cu1 N1 97.7(6) . .
O34 Cu1 N1 97.4(6) 5_657 .
O33 Cu1 N1 93.8(6) . .
O35 Cu1 N1 92.9(6) . .
O36 Cu1 Cu1 86.4(5) . 5_657
O34 Cu1 Cu1 85.9(4) 5_657 5_657
O33 Cu1 Cu1 83.0(4) . 5_657
O35 Cu1 Cu1 83.0(4) . 5_657
N1 Cu1 Cu1 174.8(5) . 5_657
Cr2 F1 Cr1 122.5(4) . .
Cr2 F2 Cr3 124.4(4) . .
Cr3 F3 Cr4 123.4(4) . .
Cr5 F4 Cr4 124.3(4) . .
Cr6 F5 Cr5 122.8(5) . .
Cr6 F6 Cr7 123.7(5) . .
Cr7 F7 Cr8 123.2(5) . .
Cr1 F8 Cr8 120.0(5) . .
C1 O1 Cr1 135.0(10) . .
C1 O2 Cr2 131.3(12) . .
C6 O3 Cr1 131.6(13) . .
C6 O4 Cr2 137.2(12) . .
C11 O5 Cr2 138.2(14) . .
C11 O6 Cr3 130.6(12) . .
C16 O7 Cr2 132.5(11) . .
C16 O8 Cr3 133.9(11) . .
C21 O9 Cr3 126.0(11) . .
C21 O10 Cr4 138.9(12) . .
C26 O11 Cr3 136.8(13) . .
C26 O12 Cr4 129.5(13) . .
C31 O13 Cr4 129.5(12) . .
C31 O14 Cr5 136.6(14) . .
C36 O15 Cr4 136.0(16) . .
C36 O16 Cr5 128.2(15) . .
C41 O17 Cr5 130.0(18) . .
C41 O18 Cr6 129.8(17) . .
C46 O19 Cr5 129.4(14) . .
C46 O20 Cr6 139.6(15) . .
C51 O21 Cr6 133.4(19) . .
C51 O22 Cr7 128.9(18) . .
C56 O23 Cr6 134.5(16) . .
C56 O24 Cr7 137.8(17) . .
C61 O25 Cr7 134(3) . .
C61 O26 Cr8 131(2) . .
C66 O27 Cr7 134.6(19) . .
C66 O28 Cr8 133.9(19) . .
C71 O29 Cr8 135.0(17) . .
C71 O30 Cr1 137.3(16) . .
C76 O31 Cr8 132.0(13) . .
C76 O32 Cr1 132.2(13) . .
C81 O33 Cu1 124.3(12) . .
C81 O34 Cu1 120.7(11) . 5_657
C86 O35 Cu1 121.1(15) . .
C86 O36 Cu1 122.0(13) 5_657 .
O2 C1 O1 123.8(15) . .
O2 C1 C2 118.8(14) . .
O1 C1 C2 117.0(13) . .
C4 C2 C3 111.7(11) . .
C4 C2 C5 110.4(11) . .
C3 C2 C5 110.4(10) . .
C4 C2 C1 108.8(10) . .
C3 C2 C1 107.7(11) . .
C5 C2 C1 107.7(11) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O3 C6 O4 124.0(17) . .
O3 C6 C7 122.1(18) . .
O4 C6 C7 114(2) . .
C10 C7 C9 113.4(18) . .
C10 C7 C6 108.2(18) . .
C9 C7 C6 109.2(17) . .
C10 C7 C8 109.9(16) . .
C9 C7 C8 109.5(17) . .
C6 C7 C8 106.4(19) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O6 C11 O5 126(2) . .
O6 C11 C12 115.6(19) . .
O5 C11 C12 118(2) . .
C155 C12 C11 117(3) . .
C155 C12 C13 117(3) . .
C11 C12 C13 117(3) . .
C155 C12 C15 91(3) . .
C11 C12 C15 101(3) . .
C13 C12 C15 108.2(19) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O7 C16 O8 127.2(14) . .
O7 C16 C17 117.3(16) . .
O8 C16 C17 115.4(17) . .
C18 C17 C19 111.8(15) . .
C18 C17 C20 111.3(15) . .
C19 C17 C20 107.4(15) . .
C18 C17 C16 106.3(13) . .
C19 C17 C16 108.7(13) . .
C20 C17 C16 111.2(15) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O10 C21 O9 125.7(15) . .
O10 C21 C22 125.3(17) . .
O9 C21 C22 108.6(14) . .
C24 C22 C25 111.5(16) . .
C24 C22 C23 109.2(14) . .
C25 C22 C23 111.0(14) . .
C24 C22 C21 109.8(16) . .
C25 C22 C21 109.5(15) . .
C23 C22 C21 105.8(14) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O12 C26 O11 126.8(18) . .
O12 C26 C27 117(2) . .
O11 C26 C27 115(2) . .
C29 C27 C28 112(2) . .
C29 C27 C30 110.7(18) . .
C28 C27 C30 109.4(18) . .
C29 C27 C26 108(2) . .
C28 C27 C26 106(2) . .
C30 C27 C26 111(2) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O14 C31 O13 127.1(18) . .
O14 C31 C32 116.6(17) . .
O13 C31 C32 116.4(16) . .
C34 C32 C35 109.3(15) . .
C34 C32 C33 112.2(15) . .
C35 C32 C33 108.6(14) . .
C34 C32 C31 107.9(16) . .
C35 C32 C31 112.2(14) . .
C33 C32 C31 106.6(15) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O15 C36 O16 130(2) . .
O15 C36 C37 122(2) . .
O16 C36 C37 108(3) . .
C36 C37 C38 110(2) . .
C36 C37 C39 108.5(18) . .
C38 C37 C39 108.6(17) . .
C36 C37 C40 113(2) . .
C38 C37 C40 106.9(16) . .
C39 C37 C40 109.6(16) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O17 C41 O18 128(2) . .
O17 C41 C42 118(3) . .
O18 C41 C42 113(3) . .
C44 C42 C43 110.5(16) . .
C44 C42 C45 110.1(17) . .
C43 C42 C45 109.9(17) . .
C44 C42 C41 104.1(17) . .
C43 C42 C41 114.0(19) . .
C45 C42 C41 108(2) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O20 C46 O19 124(2) . .
O20 C46 C47 118.6(19) . .
O19 C46 C47 118(2) . .
C46 C47 C48 113.0(18) . .
C46 C47 C49 107.5(18) . .
C48 C47 C49 108.2(15) . .
C46 C47 C50 105.8(18) . .
C48 C47 C50 111.9(16) . .
C49 C47 C50 110.4(17) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O21 C51 O22 131(3) . .
O21 C51 C52 120(2) . .
O22 C51 C52 109(3) . .
C55 C52 C53 112.8(17) . .
C55 C52 C54 112.8(16) . .
C53 C52 C54 108.0(16) . .
C55 C52 C51 110.0(18) . .
C53 C52 C51 97.9(17) . .
C54 C52 C51 114(2) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C52 C55 H55A 109.5 . .
C52 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C52 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O24 C56 O23 124(2) . .
O24 C56 C57 119(3) . .
O23 C56 C57 118(2) . .
C56 C57 C58 106(2) . .
C56 C57 C60 112(2) . .
C58 C57 C60 108.8(19) . .
C56 C57 C59 110(2) . .
C58 C57 C59 111.6(19) . .
C60 C57 C59 109.0(19) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O25 C61 O26 125(3) . .
O25 C61 C62 129(3) . .
O26 C61 C62 100(3) . .
C65 C62 C63 112.3(19) . .
C65 C62 C64 110.0(19) . .
C63 C62 C64 107.8(19) . .
C65 C62 C61 100(2) . .
C63 C62 C61 102(2) . .
C64 C62 C61 124(3) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C62 C65 H65A 109.5 . .
C62 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C62 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
O28 C66 O27 126(3) . .
O28 C66 C67 122(2) . .
O27 C66 C67 112(3) . .
C66 C67 C69 112(2) . .
C66 C67 C70 106(2) . .
C69 C67 C70 110.7(19) . .
C66 C67 C68 108(2) . .
C69 C67 C68 109.2(19) . .
C70 C67 C68 110.6(18) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O29 C71 O30 122(2) . .
O29 C71 C72 120(3) . .
O30 C71 C72 118(2) . .
C71 C72 C75 105.9(19) . .
C71 C72 C74 112(2) . .
C75 C72 C74 111.2(16) . .
C71 C72 C73 109(2) . .
C75 C72 C73 110.0(19) . .
C74 C72 C73 108.5(17) . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C72 C74 H74A 109.5 . .
C72 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C72 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C72 C75 H75A 109.5 . .
C72 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C72 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O32 C76 O31 127.7(18) . .
O32 C76 C77 118.7(19) . .
O31 C76 C77 114(2) . .
C80 C77 C78 111.6(15) . .
C80 C77 C79 109.9(15) . .
C78 C77 C79 108.2(14) . .
C80 C77 C76 108.3(16) . .
C78 C77 C76 112.7(15) . .
C79 C77 C76 105.9(14) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C77 C80 H80A 109.5 . .
C77 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C77 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C95 N1 C91 116.2(19) . .
C95 N1 Cu1 117.7(17) . .
C91 N1 Cu1 126.1(14) . .
C98 N2 C97 127(3) . .
C98 N2 H2A 105.5 . .
C97 N2 H2A 105.5 . .
C98 N2 H2B 105.5 . .
C97 N2 H2B 105.5 . .
H2A N2 H2B 106.1 . .
C108 S1 C102 107(4) . .
O33 C81 O34 125.9(17) . .
O33 C81 C82 115.5(19) . .
O34 C81 C82 118.5(17) . .
C85 C82 C84 122(2) . .
C85 C82 C83 103(2) . .
C84 C82 C83 107.3(19) . .
C85 C82 C81 108.3(18) . .
C84 C82 C81 106.5(17) . .
C83 C82 C81 109.5(18) . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C82 C84 H84A 109.5 . .
C82 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C82 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C82 C85 H85A 109.5 . .
C82 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C82 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
O36 C86 O35 127.6(19) 5_657 .
O36 C86 C87 124(2) 5_657 .
O35 C86 C87 108(2) . .
C90 C87 C89 116(2) . .
C90 C87 C88 107.3(18) . .
C89 C87 C88 109(2) . .
C90 C87 C86 113.9(18) . .
C89 C87 C86 105.0(17) . .
C88 C87 C86 105.0(19) . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C87 C90 H90A 109.5 . .
C87 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C87 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C92 C91 N1 125.0(19) . .
C92 C91 H91 117.5 . .
N1 C91 H91 117.5 . .
C93 C92 C91 117(3) . .
C93 C92 H92 121.6 . .
C91 C92 H92 121.6 . .
C92 C93 C94 121(3) . .
C92 C93 C96 118(3) . .
C94 C93 C96 118(2) . .
C95 C94 C93 119(2) . .
C95 C94 H94 120.3 . .
C93 C94 H94 120.3 . .
N1 C95 C94 121(2) . .
N1 C95 H95 119.6 . .
C94 C95 H95 119.6 . .
C97 C96 C93 83(2) . .
C97 C96 H96A 114.8 . .
C93 C96 H96A 114.8 . .
C97 C96 H96B 114.8 . .
C93 C96 H96B 114.8 . .
H96A C96 H96B 111.9 . .
C96 C97 N2 91(3) . .
C96 C97 H97A 113.4 . .
N2 C97 H97A 113.4 . .
C96 C97 H97B 113.4 . .
N2 C97 H97B 113.4 . .
H97A C97 H97B 110.7 . .
N2 C98 C99 122(3) . .
N2 C98 H98A 106.9 . .
C99 C98 H98A 106.9 . .
N2 C98 H98B 106.9 . .
C99 C98 H98B 106.9 . .
H98A C98 H98B 106.7 . .
C100 C99 C104 120.0 . .
C100 C99 C98 123.9(15) . .
C104 C99 C98 115.7(15) . .
C99 C100 C101 120.0 . .
C99 C100 H100 120.0 . .
C101 C100 H100 120.0 . .
C102 C101 C100 120.0 . .
C102 C101 H101 120.0 . .
C100 C101 H101 120.0 . .
C103 C102 C101 120.0 . .
C103 C102 S1 124(2) . .
C101 C102 S1 116(2) . .
C102 C103 C104 120.0 . .
C102 C103 H103 120.0 . .
C104 C103 H103 120.0 . .
C103 C104 C99 120.0 . .
C103 C104 H104 120.0 . .
C99 C104 H104 120.0 . .
C12 C155 H15D 109.5 . .
C12 C155 H15E 109.5 . .
H15D C155 H15E 109.5 . .
C12 C155 H15F 109.5 . .
H15D C155 H15F 109.5 . .
H15E C155 H15F 109.5 . .
S1 C108 H10D 109.5 . .
S1 C108 H10E 109.5 . .
H10D C108 H10E 109.5 . .
S1 C108 H10F 109.5 . .
H10D C108 H10F 109.5 . .
H10E C108 H10F 109.5 . .
C201 C200 C205 120.0 . .
C201 C200 C206 119.7(8) . .
C205 C200 C206 119.5(9) . .
C200 C201 C202 120.0 . .
C200 C201 H201 120.0 . .
C202 C201 H201 120.0 . .
C203 C202 C201 120.0 . .
C203 C202 H202 120.0 . .
C201 C202 H202 120.0 . .
C202 C203 C204 120.0 . .
C202 C203 H203 120.0 . .
C204 C203 H203 120.0 . .
C205 C204 C203 120.0 . .
C205 C204 H204 120.0 . .
C203 C204 H204 120.0 . .
C204 C205 C200 120.0 . .
C204 C205 H205 120.0 . .
C200 C205 H205 120.0 . .
C200 C206 H20D 109.5 . .
C200 C206 H20E 109.5 . .
H20D C206 H20E 109.5 . .
C200 C206 H20F 109.5 . .
H20D C206 H20F 109.5 . .
H20E C206 H20F 109.5 . .
C208 C207 C212 120.0 . .
C208 C207 H207 120.0 . .
C212 C207 H207 120.0 . .
C209 C208 C207 120.0 . .
C209 C208 H208 120.0 . .
C207 C208 H208 120.0 . .
C208 C209 C210 120.0 . .
C208 C209 H209 120.0 . .
C210 C209 H209 120.0 . .
C211 C210 C209 120.0 . .
C211 C210 H210 120.0 . .
C209 C210 H210 120.0 . .
C210 C211 C212 120.0 . .
C210 C211 H211 120.0 . .
C212 C211 H211 120.0 . .
C211 C212 C207 120.0 . .
C211 C212 C213 119.2(9) . .
C207 C212 C213 119.3(9) . .
C212 C213 H21A 109.5 . .
C212 C213 H21B 109.5 . .
H21A C213 H21B 109.5 . .
C212 C213 H21C 109.5 . .
H21A C213 H21C 109.5 . .
H21B C213 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 F8 1.933(9) .
Cr1 O30 1.946(14) .
Cr1 O32 1.946(11) .
Cr1 O1 1.961(12) .
Cr1 F1 1.983(8) .
Cr1 O3 1.995(13) .
Cr2 F1 1.911(8) .
Cr2 F2 1.926(8) .
Cr2 O2 1.931(12) .
Cr2 O4 1.941(12) .
Cr2 O5 1.944(12) .
Cr2 O7 1.965(13) .
Cr3 O11 1.913(15) .
Cr3 F3 1.922(8) .
Cr3 F2 1.935(7) .
Cr3 O8 1.943(12) .
Cr3 O6 1.986(13) .
Cr3 O9 1.991(11) .
Cr4 O15 1.913(13) .
Cr4 O10 1.924(11) .
Cr4 F4 1.926(9) .
Cr4 F3 1.929(8) .
Cr4 O12 1.950(14) .
Cr4 O13 1.992(13) .
Cr5 F4 1.905(9) .
Cr5 F5 1.934(10) .
Cr5 O17 1.975(16) .
Cr5 O14 1.976(12) .
Cr5 O16 1.984(14) .
Cr5 O19 1.986(13) .
Cr6 O21 1.869(18) .
Cr6 F6 1.902(8) .
Cr6 F5 1.927(10) .
Cr6 O18 1.931(15) .
Cr6 O23 1.932(15) .
Cr6 O20 1.973(16) .
Cr7 F7 1.896(10) .
Cr7 F6 1.935(10) .
Cr7 O25 1.96(2) .
Cr7 O24 1.970(16) .
Cr7 O27 1.981(16) .
Cr7 O22 1.986(16) .
Cr8 F8 1.977(9) .
Cr8 O31 1.987(14) .
Cr8 F7 1.992(9) .
Cr8 O28 1.996(17) .
Cr8 O26 2.017(19) .
Cr8 O29 2.026(17) .
Cu1 O36 1.904(15) .
Cu1 O34 1.943(13) 5_657
Cu1 O33 1.955(12) .
Cu1 O35 1.966(13) .
Cu1 N1 2.168(16) .
Cu1 Cu1 2.594(5) 5_657
O1 C1 1.274(18) .
O2 C1 1.269(19) .
O3 C6 1.20(2) .
O4 C6 1.30(2) .
O5 C11 1.26(2) .
O6 C11 1.19(2) .
O7 C16 1.22(2) .
O8 C16 1.25(2) .
O9 C21 1.33(2) .
O10 C21 1.186(18) .
O11 C26 1.27(2) .
O12 C26 1.20(2) .
O13 C31 1.245(19) .
O14 C31 1.210(19) .
O15 C36 1.16(3) .
O16 C36 1.27(3) .
O17 C41 1.23(3) .
O18 C41 1.29(3) .
O19 C46 1.25(2) .
O20 C46 1.20(2) .
O21 C51 1.17(3) .
O22 C51 1.31(3) .
O23 C56 1.27(3) .
O24 C56 1.20(3) .
O25 C61 1.10(4) .
O26 C61 1.37(3) .
O27 C66 1.29(2) .
O28 C66 1.20(3) .
O29 C71 1.22(3) .
O30 C71 1.26(3) .
O31 C76 1.29(2) .
O32 C76 1.19(2) .
O33 C81 1.23(2) .
O34 C81 1.27(2) .
O34 Cu1 1.943(13) 5_657
O35 C86 1.28(2) .
O36 C86 1.21(2) 5_657
C1 C2 1.56(2) .
C2 C4 1.504(12) .
C2 C3 1.507(12) .
C2 C5 1.518(12) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.51(2) .
C7 C10 1.496(13) .
C7 C9 1.505(13) .
C7 C8 1.517(14) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.47(3) .
C12 C155 1.43(4) .
C12 C13 1.501(14) .
C12 C15 1.510(14) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.531(13) .
C17 C18 1.512(13) .
C17 C19 1.515(13) .
C17 C20 1.530(13) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.55(2) .
C22 C24 1.503(13) .
C22 C25 1.512(13) .
C22 C23 1.518(12) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.54(3) .
C27 C29 1.498(14) .
C27 C28 1.503(14) .
C27 C30 1.512(14) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.53(2) .
C32 C34 1.505(13) .
C32 C35 1.509(13) .
C32 C33 1.512(13) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.49(3) .
C37 C38 1.504(13) .
C37 C39 1.518(13) .
C37 C40 1.533(13) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.58(3) .
C42 C44 1.503(13) .
C42 C43 1.513(13) .
C42 C45 1.513(13) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.47(3) .
C47 C48 1.509(13) .
C47 C49 1.510(13) .
C47 C50 1.520(13) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.62(3) .
C52 C55 1.513(13) .
C52 C53 1.514(13) .
C52 C54 1.518(13) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.46(3) .
C57 C58 1.505(14) .
C57 C60 1.507(14) .
C57 C59 1.510(14) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.60(5) .
C62 C65 1.501(14) .
C62 C63 1.509(14) .
C62 C64 1.513(14) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C67 1.51(4) .
C67 C69 1.511(14) .
C67 C70 1.513(14) .
C67 C68 1.519(14) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.50(3) .
C72 C75 1.515(14) .
C72 C74 1.517(13) .
C72 C73 1.517(14) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 C77 1.55(2) .
C77 C80 1.506(12) .
C77 C78 1.509(13) .
C77 C79 1.513(13) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
N1 C95 1.33(2) .
N1 C91 1.36(3) .
N2 C98 1.23(3) .
N2 C97 1.72(4) .
N2 H2A 0.9200 .
N2 H2B 0.9200 .
S1 C108 1.42(2) .
S1 C102 1.603(14) .
C81 C82 1.59(3) .
C82 C85 1.42(3) .
C82 C84 1.45(3) .
C82 C83 1.56(3) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 O36 1.21(2) 5_657
C86 C87 1.64(3) .
C87 C90 1.46(3) .
C87 C89 1.50(3) .
C87 C88 1.59(3) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C92 1.36(3) .
C91 H91 0.9500 .
C92 C93 1.31(3) .
C92 H92 0.9500 .
C93 C94 1.40(4) .
C93 C96 1.84(4) .
C94 C95 1.37(3) .
C94 H94 0.9500 .
C95 H95 0.9500 .
C96 C97 1.40(3) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 C99 1.55(3) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 C100 1.3900 .
C99 C104 1.3900 .
C100 C101 1.3900 .
C100 H100 0.9500 .
C101 C102 1.3900 .
C101 H101 0.9500 .
C102 C103 1.3900 .
C103 C104 1.3900 .
C103 H103 0.9500 .
C104 H104 0.9500 .
C155 H15D 0.9800 .
C155 H15E 0.9800 .
C155 H15F 0.9800 .
C108 H10D 0.9800 .
C108 H10E 0.9800 .
C108 H10F 0.9800 .
C200 C201 1.3900 .
C200 C205 1.3900 .
C200 C206 1.40(2) .
C201 C202 1.3900 .
C201 H201 0.9500 .
C202 C203 1.3900 .
C202 H202 0.9500 .
C203 C204 1.3900 .
C203 H203 0.9500 .
C204 C205 1.3900 .
C204 H204 0.9500 .
C205 H205 0.9500 .
C206 H20D 0.9800 .
C206 H20E 0.9800 .
C206 H20F 0.9800 .
C207 C208 1.3900 .
C207 C212 1.3900 .
C207 H207 0.9500 .
C208 C209 1.3900 .
C208 H208 0.9500 .
C209 C210 1.3900 .
C209 H209 0.9500 .
C210 C211 1.3900 .
C210 H210 0.9500 .
C211 C212 1.3900 .
C211 H211 0.9500 .
C212 C213 1.409(19) .
C213 H21A 0.9800 .
C213 H21B 0.9800 .
C213 H21C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2B F1 0.92 2.09 2.80(3) 132.1
N2 H2A F7 0.92 2.34 3.17(2) 150.1
N2 H2A F8 0.92 2.16 2.85(2) 131.8
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
F2 Cr2 F1 Cr1 132.1(5) . .
O2 Cr2 F1 Cr1 -50.7(6) . .
O4 Cr2 F1 Cr1 41.6(6) . .
O5 Cr2 F1 Cr1 -137.9(6) . .
O7 Cr2 F1 Cr1 125(27) . .
F8 Cr1 F1 Cr2 -142.0(6) . .
O30 Cr1 F1 Cr2 124.1(7) . .
O32 Cr1 F1 Cr2 -19(11) . .
O1 Cr1 F1 Cr2 35.8(6) . .
O3 Cr1 F1 Cr2 -52.7(6) . .
F1 Cr2 F2 Cr3 131.8(5) . .
O2 Cr2 F2 Cr3 26(10) . .
O4 Cr2 F2 Cr3 -136.3(6) . .
O5 Cr2 F2 Cr3 41.2(6) . .
O7 Cr2 F2 Cr3 -48.4(6) . .
O11 Cr3 F2 Cr2 128.5(6) . .
F3 Cr3 F2 Cr2 -140.5(5) . .
O8 Cr3 F2 Cr2 40.3(6) . .
O6 Cr3 F2 Cr2 -49.6(6) . .
O9 Cr3 F2 Cr2 -62(13) . .
O11 Cr3 F3 Cr4 -39.4(6) . .
F2 Cr3 F3 Cr4 -129.6(5) . .
O8 Cr3 F3 Cr4 7(30) . .
O6 Cr3 F3 Cr4 139.2(5) . .
O9 Cr3 F3 Cr4 52.6(6) . .
O15 Cr4 F3 Cr3 -14(14) . .
O10 Cr4 F3 Cr3 -38.3(6) . .
F4 Cr4 F3 Cr3 142.3(5) . .
O12 Cr4 F3 Cr3 51.6(6) . .
O13 Cr4 F3 Cr3 -126.1(5) . .
F5 Cr5 F4 Cr4 -129.3(6) . .
O17 Cr5 F4 Cr4 61(9) . .
O14 Cr5 F4 Cr4 -40.2(7) . .
O16 Cr5 F4 Cr4 51.9(7) . .
O19 Cr5 F4 Cr4 139.8(7) . .
O15 Cr4 F4 Cr5 -42.7(8) . .
O10 Cr4 F4 Cr5 -31(10) . .
F3 Cr4 F4 Cr5 138.2(6) . .
O12 Cr4 F4 Cr5 -130.7(6) . .
O13 Cr4 F4 Cr5 49.2(6) . .
O21 Cr6 F5 Cr5 -140.4(7) . .
F6 Cr6 F5 Cr5 126.0(5) . .
O18 Cr6 F5 Cr5 -53.6(7) . .
O23 Cr6 F5 Cr5 -33(15) . .
O20 Cr6 F5 Cr5 37.5(6) . .
F4 Cr5 F5 Cr6 -142.2(5) . .
O17 Cr5 F5 Cr6 37.2(7) . .
O14 Cr5 F5 Cr6 125.9(6) . .
O16 Cr5 F5 Cr6 -87(23) . .
O19 Cr5 F5 Cr6 -51.4(7) . .
O21 Cr6 F6 Cr7 46.6(8) . .
F5 Cr6 F6 Cr7 136.1(6) . .
O18 Cr6 F6 Cr7 164(100) . .
O23 Cr6 F6 Cr7 -44.8(7) . .
O20 Cr6 F6 Cr7 -132.6(7) . .
F7 Cr7 F6 Cr6 -135.0(6) . .
O25 Cr7 F6 Cr6 -37(10) . .
O24 Cr7 F6 Cr6 45.9(8) . .
O27 Cr7 F6 Cr6 133.0(7) . .
O22 Cr7 F6 Cr6 -44.5(8) . .
F6 Cr7 F7 Cr8 -134.8(6) . .
O25 Cr7 F7 Cr8 49.9(8) . .
O24 Cr7 F7 Cr8 -91(25) . .
O27 Cr7 F7 Cr8 -45.3(7) . .
O22 Cr7 F7 Cr8 133.9(7) . .
F8 Cr8 F7 Cr7 138.0(6) . .
O31 Cr8 F7 Cr7 -17(17) . .
O28 Cr8 F7 Cr7 50.2(7) . .
O26 Cr8 F7 Cr7 -43.0(9) . .
O29 Cr8 F7 Cr7 -132.6(7) . .
O30 Cr1 F8 Cr8 -43.7(6) . .
O32 Cr1 F8 Cr8 49.8(6) . .
O1 Cr1 F8 Cr8 133(12) . .
F1 Cr1 F8 Cr8 -132.5(5) . .
O3 Cr1 F8 Cr8 137.9(5) . .
O31 Cr8 F8 Cr1 -38.2(6) . .
F7 Cr8 F8 Cr1 142.7(5) . .
O28 Cr8 F8 Cr1 -127.2(6) . .
O26 Cr8 F8 Cr1 106(24) . .
O29 Cr8 F8 Cr1 51.0(6) . .
F8 Cr1 O1 C1 104(12) . .
O30 Cr1 O1 C1 -79.2(17) . .
O32 Cr1 O1 C1 -172.6(17) . .
F1 Cr1 O1 C1 9.7(16) . .
O3 Cr1 O1 C1 99.1(17) . .
F1 Cr2 O2 C1 36.0(16) . .
F2 Cr2 O2 C1 141(9) . .
O4 Cr2 O2 C1 -56.1(16) . .
O5 Cr2 O2 C1 126.5(16) . .
O7 Cr2 O2 C1 -143.9(16) . .
F8 Cr1 O3 C6 131.8(16) . .
O30 Cr1 O3 C6 -21(10) . .
O32 Cr1 O3 C6 -135.1(16) . .
O1 Cr1 O3 C6 -48.4(16) . .
F1 Cr1 O3 C6 43.4(16) . .
F1 Cr2 O4 C6 -8.4(16) . .
F2 Cr2 O4 C6 -96.7(16) . .
O2 Cr2 O4 C6 84.2(17) . .
O5 Cr2 O4 C6 161(12) . .
O7 Cr2 O4 C6 172.7(17) . .
F1 Cr2 O5 C11 -100(2) . .
F2 Cr2 O5 C11 -12(2) . .
O2 Cr2 O5 C11 167(2) . .
O4 Cr2 O5 C11 91(13) . .
O7 Cr2 O5 C11 79(2) . .
O11 Cr3 O6 C11 -90(13) . .
F3 Cr3 O6 C11 125(2) . .
F2 Cr3 O6 C11 36(2) . .
O8 Cr3 O6 C11 -56(2) . .
O9 Cr3 O6 C11 -144(2) . .
F1 Cr2 O7 C16 34(29) . .
F2 Cr2 O7 C16 27(2) . .
O2 Cr2 O7 C16 -150(2) . .
O4 Cr2 O7 C16 118(2) . .
O5 Cr2 O7 C16 -63(2) . .
O11 Cr3 O8 C16 -91.2(19) . .
F3 Cr3 O8 C16 -137(29) . .
F2 Cr3 O8 C16 -1.0(19) . .
O6 Cr3 O8 C16 90.2(19) . .
O9 Cr3 O8 C16 176.8(19) . .
O11 Cr3 O9 C21 47.8(15) . .
F3 Cr3 O9 C21 -43.3(15) . .
F2 Cr3 O9 C21 -121(13) . .
O8 Cr3 O9 C21 135.9(15) . .
O6 Cr3 O9 C21 -134.2(15) . .
O15 Cr4 O10 C21 -179(2) . .
F4 Cr4 O10 C21 169(9) . .
F3 Cr4 O10 C21 -0.1(19) . .
O12 Cr4 O10 C21 -91.1(19) . .
O13 Cr4 O10 C21 88.9(19) . .
F3 Cr3 O11 C26 3.9(18) . .
F2 Cr3 O11 C26 92.7(18) . .
O8 Cr3 O11 C26 -175.3(18) . .
O6 Cr3 O11 C26 -141(12) . .
O9 Cr3 O11 C26 -86.9(19) . .
O15 Cr4 O12 C26 138.1(19) . .
O10 Cr4 O12 C26 52.4(18) . .
F4 Cr4 O12 C26 -130.5(18) . .
F3 Cr4 O12 C26 -39.7(18) . .
O13 Cr4 O12 C26 53(15) . .
O15 Cr4 O13 C31 55.1(16) . .
O10 Cr4 O13 C31 140.7(16) . .
F4 Cr4 O13 C31 -36.4(16) . .
F3 Cr4 O13 C31 -127.1(16) . .
O12 Cr4 O13 C31 141(14) . .
F4 Cr5 O14 C31 10(2) . .
F5 Cr5 O14 C31 100(2) . .
O17 Cr5 O14 C31 -167(2) . .
O16 Cr5 O14 C31 -79(2) . .
O19 Cr5 O14 C31 -171(91) . .
O10 Cr4 O15 C36 -172(3) . .
F4 Cr4 O15 C36 7(3) . .
F3 Cr4 O15 C36 163(12) . .
O12 Cr4 O15 C36 98(3) . .
O13 Cr4 O15 C36 -85(3) . .
F4 Cr5 O16 C36 -36.2(18) . .
F5 Cr5 O16 C36 -91(23) . .
O17 Cr5 O16 C36 144.3(18) . .
O14 Cr5 O16 C36 55.6(18) . .
O19 Cr5 O16 C36 -127.1(18) . .
F4 Cr5 O17 C41 -179(100) . .
F5 Cr5 O17 C41 11(2) . .
O14 Cr5 O17 C41 -78(2) . .
O16 Cr5 O17 C41 -170(2) . .
O19 Cr5 O17 C41 102(2) . .
O21 Cr6 O18 C41 128(2) . .
F6 Cr6 O18 C41 11(63) . .
F5 Cr6 O18 C41 39(2) . .
O23 Cr6 O18 C41 -140(2) . .
O20 Cr6 O18 C41 -52(2) . .
F4 Cr5 O19 C46 134.8(17) . .
F5 Cr5 O19 C46 44.9(17) . .
O17 Cr5 O19 C46 -48.3(17) . .
O14 Cr5 O19 C46 -44(15) . .
O16 Cr5 O19 C46 -135.9(17) . .
O21 Cr6 O20 C46 108(19) . .
F6 Cr6 O20 C46 -91(2) . .
F5 Cr6 O20 C46 -1(2) . .
O18 Cr6 O20 C46 89(2) . .
O23 Cr6 O20 C46 176(2) . .
F6 Cr6 O21 C51 -29(3) . .
F5 Cr6 O21 C51 -118(3) . .
O18 Cr6 O21 C51 152(3) . .
O23 Cr6 O21 C51 64(3) . .
O20 Cr6 O21 C51 132(18) . .
F7 Cr7 O22 C51 113(2) . .
F6 Cr7 O22 C51 24(2) . .
O25 Cr7 O22 C51 -156(2) . .
O24 Cr7 O22 C51 -66(2) . .
O27 Cr7 O22 C51 -84(15) . .
O21 Cr6 O23 C56 -78(2) . .
F6 Cr6 O23 C56 16(2) . .
F5 Cr6 O23 C56 175(100) . .
O18 Cr6 O23 C56 -164(2) . .
O20 Cr6 O23 C56 104(2) . .
F7 Cr7 O24 C56 -66(25) . .
F6 Cr7 O24 C56 -22(3) . .
O25 Cr7 O24 C56 153(3) . .
O27 Cr7 O24 C56 -112(3) . .
O22 Cr7 O24 C56 69(3) . .
F7 Cr7 O25 C61 -47(4) . .
F6 Cr7 O25 C61 -144(8) . .
O24 Cr7 O25 C61 133(4) . .
O27 Cr7 O25 C61 46(4) . .
O22 Cr7 O25 C61 -137(4) . .
F8 Cr8 O26 C61 58(25) . .
O31 Cr8 O26 C61 -158(3) . .
F7 Cr8 O26 C61 21(3) . .
O28 Cr8 O26 C61 -69(3) . .
O29 Cr8 O26 C61 113(3) . .
F7 Cr7 O27 C66 18(2) . .
F6 Cr7 O27 C66 108(2) . .
O25 Cr7 O27 C66 -73(2) . .
O24 Cr7 O27 C66 -162(2) . .
O22 Cr7 O27 C66 -145(14) . .
F8 Cr8 O28 C66 -122(3) . .
O31 Cr8 O28 C66 144(3) . .
F7 Cr8 O28 C66 -34(3) . .
O26 Cr8 O28 C66 57(3) . .
O29 Cr8 O28 C66 -154(11) . .
F8 Cr8 O29 C71 -39(2) . .
O31 Cr8 O29 C71 55(2) . .
F7 Cr8 O29 C71 -127(2) . .
O28 Cr8 O29 C71 -7(13) . .
O26 Cr8 O29 C71 142(3) . .
F8 Cr1 O30 C71 12(2) . .
O32 Cr1 O30 C71 -82(2) . .
O1 Cr1 O30 C71 -168(2) . .
F1 Cr1 O30 C71 100(2) . .
O3 Cr1 O30 C71 164(8) . .
F8 Cr8 O31 C76 2(2) . .
F7 Cr8 O31 C76 157(15) . .
O28 Cr8 O31 C76 90(2) . .
O26 Cr8 O31 C76 -177(2) . .
O29 Cr8 O31 C76 -87(2) . .
F8 Cr1 O32 C76 -38(2) . .
O30 Cr1 O32 C76 56(2) . .
O1 Cr1 O32 C76 144(2) . .
F1 Cr1 O32 C76 -161(10) . .
O3 Cr1 O32 C76 -127(2) . .
O36 Cu1 O33 C81 90.9(15) . .
O34 Cu1 O33 C81 18(4) 5_657 .
O35 Cu1 O33 C81 -78.6(15) . .
N1 Cu1 O33 C81 -171.5(14) . .
Cu1 Cu1 O33 C81 4.4(14) 5_657 .
O36 Cu1 O35 C86 5(5) . .
O34 Cu1 O35 C86 -84.5(17) 5_657 .
O33 Cu1 O35 C86 84.2(17) . .
N1 Cu1 O35 C86 178.0(17) . .
Cu1 Cu1 O35 C86 1.2(16) 5_657 .
O34 Cu1 O36 C86 85.6(18) 5_657 5_657
O33 Cu1 O36 C86 -83.6(18) . 5_657
O35 Cu1 O36 C86 -4(5) . 5_657
N1 Cu1 O36 C86 -177.2(18) . 5_657
Cu1 Cu1 O36 C86 -0.5(17) 5_657 5_657
Cr2 O2 C1 O1 -1(3) . .
Cr2 O2 C1 C2 172.2(10) . .
Cr1 O1 C1 O2 -29(3) . .
Cr1 O1 C1 C2 157.5(10) . .
O2 C1 C2 C4 9.7(18) . .
O1 C1 C2 C4 -176.5(14) . .
O2 C1 C2 C3 -111.4(15) . .
O1 C1 C2 C3 62.3(17) . .
O2 C1 C2 C5 129.5(15) . .
O1 C1 C2 C5 -56.7(16) . .
Cr1 O3 C6 O4 -21(3) . .
Cr1 O3 C6 C7 152.6(14) . .
Cr2 O4 C6 O3 -2(3) . .
Cr2 O4 C6 C7 -176.6(13) . .
O3 C6 C7 C10 -110(3) . .
O4 C6 C7 C10 65(2) . .
O3 C6 C7 C9 127(2) . .
O4 C6 C7 C9 -59(2) . .
O3 C6 C7 C8 8(3) . .
O4 C6 C7 C8 -177(2) . .
Cr3 O6 C11 O5 -16(4) . .
Cr3 O6 C11 C12 165.9(18) . .
Cr2 O5 C11 O6 0(4) . .
Cr2 O5 C11 C12 178.3(18) . .
O6 C11 C12 C155 144(3) . .
O5 C11 C12 C155 -34(4) . .
O6 C11 C12 C13 -2(4) . .
O5 C11 C12 C13 180(2) . .
O6 C11 C12 C15 -119(3) . .
O5 C11 C12 C15 63(3) . .
Cr2 O7 C16 O8 4(3) . .
Cr2 O7 C16 C17 -179.5(12) . .
Cr3 O8 C16 O7 -22(3) . .
Cr3 O8 C16 C17 162.0(12) . .
O7 C16 C17 C18 -68(2) . .
O8 C16 C17 C18 109(2) . .
O7 C16 C17 C19 52(2) . .
O8 C16 C17 C19 -130.9(17) . .
O7 C16 C17 C20 170.4(19) . .
O8 C16 C17 C20 -13(2) . .
Cr4 O10 C21 O9 10(3) . .
Cr4 O10 C21 C22 -162.6(13) . .
Cr3 O9 C21 O10 19(3) . .
Cr3 O9 C21 C22 -168.0(11) . .
O10 C21 C22 C24 117(2) . .
O9 C21 C22 C24 -56.1(19) . .
O10 C21 C22 C25 -120(2) . .
O9 C21 C22 C25 66.6(19) . .
O10 C21 C22 C23 -1(3) . .
O9 C21 C22 C23 -173.8(14) . .
Cr4 O12 C26 O11 15(3) . .
Cr4 O12 C26 C27 -155.6(15) . .
Cr3 O11 C26 O12 9(3) . .
Cr3 O11 C26 C27 179.7(14) . .
O12 C26 C27 C29 -136(3) . .
O11 C26 C27 C29 52(3) . .
O12 C26 C27 C28 104(3) . .
O11 C26 C27 C28 -68(3) . .
O12 C26 C27 C30 -15(3) . .
O11 C26 C27 C30 173.1(18) . .
Cr5 O14 C31 O13 1(4) . .
Cr5 O14 C31 C32 -179.3(14) . .
Cr4 O13 C31 O14 16(3) . .
Cr4 O13 C31 C32 -163.4(12) . .
O14 C31 C32 C34 50(2) . .
O13 C31 C32 C34 -131(2) . .
O14 C31 C32 C35 170.5(18) . .
O13 C31 C32 C35 -10(3) . .
O14 C31 C32 C33 -71(2) . .
O13 C31 C32 C33 109(2) . .
Cr4 O15 C36 O16 7(4) . .
Cr4 O15 C36 C37 -176.9(15) . .
Cr5 O16 C36 O15 12(4) . .
Cr5 O16 C36 C37 -164.2(14) . .
O15 C36 C37 C38 3(3) . .
O16 C36 C37 C38 179.4(19) . .
O15 C36 C37 C39 121(2) . .
O16 C36 C37 C39 -62(2) . .
O15 C36 C37 C40 -117(3) . .
O16 C36 C37 C40 60(2) . .
Cr5 O17 C41 O18 -32(4) . .
Cr5 O17 C41 C42 162.8(12) . .
Cr6 O18 C41 O17 -1(4) . .
Cr6 O18 C41 C42 164.8(13) . .
O17 C41 C42 C44 -106(3) . .
O18 C41 C42 C44 87(2) . .
O17 C41 C42 C43 134(2) . .
O18 C41 C42 C43 -33(3) . .
O17 C41 C42 C45 11(3) . .
O18 C41 C42 C45 -156(2) . .
Cr6 O20 C46 O19 -7(4) . .
Cr6 O20 C46 C47 170.5(14) . .
Cr5 O19 C46 O20 -21(3) . .
Cr5 O19 C46 C47 161.1(14) . .
O20 C46 C47 C48 174.4(18) . .
O19 C46 C47 C48 -8(3) . .
O20 C46 C47 C49 -66(2) . .
O19 C46 C47 C49 112(2) . .
O20 C46 C47 C50 52(2) . .
O19 C46 C47 C50 -130.4(19) . .
Cr6 O21 C51 O22 15(5) . .
Cr6 O21 C51 C52 -172.8(15) . .
Cr7 O22 C51 O21 -11(5) . .
Cr7 O22 C51 C52 175.5(13) . .
O21 C51 C52 C55 -38(3) . .
O22 C51 C52 C55 136(2) . .
O21 C51 C52 C53 80(3) . .
O22 C51 C52 C53 -107(2) . .
O21 C51 C52 C54 -167(3) . .
O22 C51 C52 C54 7(3) . .
Cr7 O24 C56 O23 -1(5) . .
Cr7 O24 C56 C57 175.3(18) . .
Cr6 O23 C56 O24 6(4) . .
Cr6 O23 C56 C57 -170.9(15) . .
O24 C56 C57 C58 153(3) . .
O23 C56 C57 C58 -31(3) . .
O24 C56 C57 C60 34(3) . .
O23 C56 C57 C60 -149(2) . .
O24 C56 C57 C59 -86(3) . .
O23 C56 C57 C59 90(3) . .
Cr7 O25 C61 O26 34(8) . .
Cr7 O25 C61 C62 -179(2) . .
Cr8 O26 C61 O25 -18(7) . .
Cr8 O26 C61 C62 -172.2(18) . .
O25 C61 C62 C65 6(5) . .
O26 C61 C62 C65 159(3) . .
O25 C61 C62 C63 122(5) . .
O26 C61 C62 C63 -85(3) . .
O25 C61 C62 C64 -116(5) . .
O26 C61 C62 C64 36(4) . .
Cr8 O28 C66 O27 15(5) . .
Cr8 O28 C66 C67 -155(2) . .
Cr7 O27 C66 O28 -4(5) . .
Cr7 O27 C66 C67 166.6(18) . .
O28 C66 C67 C69 -148(3) . .
O27 C66 C67 C69 41(3) . .
O28 C66 C67 C70 -27(4) . .
O27 C66 C67 C70 162(3) . .
O28 C66 C67 C68 92(3) . .
O27 C66 C67 C68 -79(3) . .
Cr8 O29 C71 O30 15(4) . .
Cr8 O29 C71 C72 -160.5(15) . .
Cr1 O30 C71 O29 4(4) . .
Cr1 O30 C71 C72 179.1(14) . .
O29 C71 C72 C75 112(2) . .
O30 C71 C72 C75 -63(3) . .
O29 C71 C72 C74 -9(3) . .
O30 C71 C72 C74 175.3(19) . .
O29 C71 C72 C73 -129(2) . .
O30 C71 C72 C73 55(2) . .
Cr1 O32 C76 O31 9(4) . .
Cr1 O32 C76 C77 -170.7(11) . .
Cr8 O31 C76 O32 15(4) . .
Cr8 O31 C76 C77 -166.1(12) . .
O32 C76 C77 C80 54(2) . .
O31 C76 C77 C80 -125(2) . .
O32 C76 C77 C78 178(2) . .
O31 C76 C77 C78 -1(2) . .
O32 C76 C77 C79 -64(2) . .
O31 C76 C77 C79 116.8(18) . .
O36 Cu1 N1 C95 -15.7(17) . .
O34 Cu1 N1 C95 73.4(17) 5_657 .
O33 Cu1 N1 C95 -104.8(17) . .
O35 Cu1 N1 C95 165.6(17) . .
Cu1 Cu1 N1 C95 -157(4) 5_657 .
O36 Cu1 N1 C91 164.5(19) . .
O34 Cu1 N1 C91 -106.3(19) 5_657 .
O33 Cu1 N1 C91 75.5(19) . .
O35 Cu1 N1 C91 -14.2(19) . .
Cu1 Cu1 N1 C91 23(6) 5_657 .
Cu1 O33 C81 O34 -5(3) . .
Cu1 O33 C81 C82 179.6(11) . .
Cu1 O34 C81 O33 1(3) 5_657 .
Cu1 O34 C81 C82 176.6(12) 5_657 .
O33 C81 C82 C85 -153(2) . .
O34 C81 C82 C85 31(3) . .
O33 C81 C82 C84 74(2) . .
O34 C81 C82 C84 -102(2) . .
O33 C81 C82 C83 -41(2) . .
O34 C81 C82 C83 142.5(18) . .
Cu1 O35 C86 O36 -1(3) . 5_657
Cu1 O35 C86 C87 175.9(12) . .
O36 C86 C87 C90 -139(2) 5_657 .
O35 C86 C87 C90 44(3) . .
O36 C86 C87 C89 93(3) 5_657 .
O35 C86 C87 C89 -84(2) . .
O36 C86 C87 C88 -22(3) 5_657 .
O35 C86 C87 C88 161.2(18) . .
C95 N1 C91 C92 10(4) . .
Cu1 N1 C91 C92 -170(2) . .
N1 C91 C92 C93 -12(6) . .
C91 C92 C93 C94 6(7) . .
C91 C92 C93 C96 165(3) . .
C92 C93 C94 C95 1(8) . .
C96 C93 C94 C95 -158(3) . .
C91 N1 C95 C94 -2(4) . .
Cu1 N1 C95 C94 178(3) . .
C93 C94 C95 N1 -3(7) . .
C92 C93 C96 C97 108(4) . .
C94 C93 C96 C97 -92(5) . .
C93 C96 C97 N2 -175.5(16) . .
C98 N2 C97 C96 -68(3) . .
C97 N2 C98 C99 -157(2) . .
N2 C98 C99 C100 -64(3) . .
N2 C98 C99 C104 123(2) . .
C104 C99 C100 C101 0.0 . .
C98 C99 C100 C101 -173(2) . .
C99 C100 C101 C102 0.0 . .
C100 C101 C102 C103 0.0 . .
C100 C101 C102 S1 -179.9(19) . .
C108 S1 C102 C103 -30(6) . .
C108 S1 C102 C101 150(5) . .
C101 C102 C103 C104 0.0 . .
S1 C102 C103 C104 180(2) . .
C102 C103 C104 C99 0.0 . .
C100 C99 C104 C103 0.0 . .
C98 C99 C104 C103 173(2) . .
C205 C200 C201 C202 0.0 . .
C206 C200 C201 C202 170(2) . .
C200 C201 C202 C203 0.0 . .
C201 C202 C203 C204 0.0 . .
C202 C203 C204 C205 0.0 . .
C203 C204 C205 C200 0.0 . .
C201 C200 C205 C204 0.0 . .
C206 C200 C205 C204 -170(2) . .
C212 C207 C208 C209 0.0 . .
C207 C208 C209 C210 0.0 . .
C208 C209 C210 C211 0.0 . .
C209 C210 C211 C212 0.0 . .
C210 C211 C212 C207 0.0 . .
C210 C211 C212 C213 166(2) . .
C208 C207 C212 C211 0.0 . .
C208 C207 C212 C213 -166(2) . .
