#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:07:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179440 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/37/4333748.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_4333748
loop_
_publ_author_name
'Edwin F. van der Eide'
'Monte L. Helm'
'Eric D. Walter'
'R. Morris Bullock'
_publ_contact_author_address
;
Pacific Northwest National Laboratory
PO Box 999
Richland, WA 99352
USA
;
_publ_contact_author_name        'Monte L. Helm'
_publ_section_title
;
 Structural and Spectroscopic Characterization of 17- and 18-Electron
 Piano-Stool Complexes of Chromium. Thermochemical Analyses of Weak Cr-H
 Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1591
_journal_page_last               1603
_journal_paper_doi               10.1021/ic302460y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C52 H60 Cr4 K4 N8 O9, 2(C4 H8 O)'
_chemical_formula_sum            'C60 H76 Cr4 K4 N8 O11'
_chemical_formula_weight         1449.69
_chemical_name_common            K[CpCr(CO)2(IMe)]
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.219(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5173(2)
_cell_length_b                   25.0725(6)
_cell_length_c                   17.4342(4)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.50
_cell_volume                     3252.20(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            74260
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.9352
_exptl_absorpt_correction_T_min  0.8372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 7135 Friedel pairs'
_refine_ls_abs_structure_Flack   0.004(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         15106
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+1.2934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                13324
_reflns_number_total             15106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302460y_si_002_3.cif
_cod_data_source_block           helm069_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4333748
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cr1 Cr 0.67699(6) 0.371082(17) 0.96651(3) 0.01379(10) Uani 1 1 d .
Cr2 Cr 0.49063(7) 0.627082(19) 0.85993(3) 0.01821(11) Uani 1 1 d .
Cr3 Cr 1.04593(6) 0.382478(18) 0.65887(3) 0.01497(10) Uani 1 1 d .
Cr4 Cr 0.34532(6) 0.546908(18) 1.24137(3) 0.01375(9) Uani 1 1 d .
K1 K 0.29397(9) 0.47821(3) 1.04005(4) 0.02386(15) Uani 1 1 d .
K2 K 0.49081(10) 0.49176(3) 0.76010(5) 0.02781(16) Uani 1 1 d .
K3 K 0.77451(9) 0.54715(3) 1.01427(4) 0.02172(13) Uani 1 1 d .
K4 K 1.02417(9) 0.47230(3) 0.83201(4) 0.02226(14) Uani 1 1 d .
N1 N 0.6927(4) 0.38959(11) 1.14317(15) 0.0225(6) Uani 1 1 d .
N2 N 0.4378(4) 0.35764(11) 1.09371(18) 0.0271(6) Uani 1 1 d .
N3 N 0.7943(4) 0.67482(12) 0.97651(16) 0.0232(6) Uani 1 1 d .
N4 N 0.5648(3) 0.66274(10) 1.03353(15) 0.0196(5) Uani 1 1 d .
N5 N 0.7855(4) 0.37037(12) 0.50687(15) 0.0248(6) Uani 1 1 d .
N6 N 1.0202(4) 0.41213(12) 0.48605(15) 0.0231(6) Uani 1 1 d .
N7 N 0.6224(4) 0.63540(11) 1.28348(17) 0.0264(6) Uani 1 1 d .
N8 N 0.3641(4) 0.67115(11) 1.25308(16) 0.0245(6) Uani 1 1 d .
O1 O 0.3812(3) 0.43991(11) 0.88851(15) 0.0335(6) Uani 1 1 d .
O2 O 0.9559(3) 0.45627(9) 0.98093(14) 0.0263(5) Uani 1 1 d .
O3 O 0.7724(3) 0.54515(11) 0.84664(13) 0.0281(5) Uani 1 1 d .
O4 O 0.2518(4) 0.54705(11) 0.91895(15) 0.0366(6) Uani 1 1 d .
O5 O 0.7284(3) 0.42241(9) 0.72501(13) 0.0238(5) Uani 1 1 d .
O6 O 1.1545(3) 0.49561(10) 0.68852(14) 0.0285(5) Uani 1 1 d .
O7 O 0.0816(3) 0.56319(10) 1.09971(14) 0.0277(5) Uani 1 1 d .
O8 O 0.5914(3) 0.52051(9) 1.12745(13) 0.0232(5) Uani 1 1 d .
O9 O 0.6117(4) 0.54473(13) 0.63978(16) 0.0423(7) Uani 1 1 d .
C1 C 0.5017(4) 0.41340(13) 0.92145(18) 0.0215(6) Uani 1 1 d .
C2 C 0.8356(4) 0.42296(12) 0.97798(18) 0.0183(6) Uani 1 1 d .
C3 C 0.5997(4) 0.37416(12) 1.07371(17) 0.0182(6) Uani 1 1 d .
C4 C 0.8711(5) 0.41249(16) 1.1552(2) 0.0298(8) Uani 1 1 d .
H4A H 0.9407 0.3985 1.1162 0.045 Uiso 1 1 calc R
H4B H 0.9311 0.4031 1.2071 0.045 Uiso 1 1 calc R
H4C H 0.8624 0.4514 1.1504 0.045 Uiso 1 1 calc R
C5 C 0.2900(5) 0.33620(16) 1.0401(2) 0.0355(9) Uani 1 1 d .
H5A H 0.2940 0.3509 0.9883 0.053 Uiso 1 1 calc R
H5B H 0.1758 0.3460 1.0574 0.053 Uiso 1 1 calc R
H5C H 0.3001 0.2973 1.0384 0.053 Uiso 1 1 calc R
C6 C 0.5897(6) 0.38255(16) 1.2027(2) 0.0379(9) Uani 1 1 d .
H6 H 0.6256 0.3908 1.2559 0.046 Uiso 1 1 calc R
C7 C 0.4329(6) 0.36230(15) 1.1722(2) 0.0375(9) Uani 1 1 d .
H7 H 0.3360 0.3529 1.1990 0.045 Uiso 1 1 calc R
C8 C 0.5736(4) 0.29697(12) 0.90394(19) 0.0215(6) Uani 1 1 d .
H8 H 0.4455 0.2895 0.8824 0.026 Uiso 1 1 calc R
C9 C 0.6592(4) 0.28225(12) 0.97749(19) 0.0212(6) Uani 1 1 d .
H9 H 0.6020 0.2628 1.0176 0.025 Uiso 1 1 calc R
C10 C 0.8409(4) 0.29752(12) 0.9844(2) 0.0227(7) Uani 1 1 d .
H10 H 0.9357 0.2899 1.0294 0.027 Uiso 1 1 calc R
C11 C 0.8679(5) 0.32233(13) 0.9140(2) 0.0250(7) Uani 1 1 d .
H11 H 0.9859 0.3347 0.9004 0.030 Uiso 1 1 calc R
C12 C 0.7031(5) 0.32216(12) 0.86387(18) 0.0222(7) Uani 1 1 d .
H12 H 0.6835 0.3345 0.8088 0.027 Uiso 1 1 calc R
C13 C 0.6614(4) 0.57971(13) 0.85215(18) 0.0223(7) Uani 1 1 d .
C14 C 0.3564(4) 0.57878(13) 0.89942(19) 0.0227(7) Uani 1 1 d .
C15 C 0.6201(4) 0.65701(12) 0.96275(18) 0.0179(6) Uani 1 1 d .
C16 C 0.9188(5) 0.67568(17) 0.9200(2) 0.0372(9) Uani 1 1 d .
H16A H 1.0303 0.6935 0.9425 0.056 Uiso 1 1 calc R
H16B H 0.8647 0.6951 0.8738 0.056 Uiso 1 1 calc R
H16C H 0.9456 0.6390 0.9058 0.056 Uiso 1 1 calc R
C17 C 0.3878(4) 0.64954(13) 1.0524(2) 0.0227(7) Uani 1 1 d .
H17A H 0.3100 0.6381 1.0053 0.034 Uiso 1 1 calc R
H17B H 0.3356 0.6810 1.0739 0.034 Uiso 1 1 calc R
H17C H 0.3985 0.6206 1.0906 0.034 Uiso 1 1 calc R
C18 C 0.8415(5) 0.69121(14) 1.0522(2) 0.0285(8) Uani 1 1 d .
H18 H 0.9543 0.7054 1.0745 0.034 Uiso 1 1 calc R
C19 C 0.7002(5) 0.68348(13) 1.08799(19) 0.0256(7) Uani 1 1 d .
H19 H 0.6925 0.6907 1.1409 0.031 Uiso 1 1 calc R
C20 C 0.2554(6) 0.64927(16) 0.7780(2) 0.0400(10) Uani 1 1 d .
H20 H 0.1370 0.6304 0.7704 0.048 Uiso 1 1 calc R
C21 C 0.4010(7) 0.63962(17) 0.7361(2) 0.0454(11) Uani 1 1 d .
H21 H 0.4036 0.6126 0.6942 0.054 Uiso 1 1 calc R
C22 C 0.5345(6) 0.67821(17) 0.7595(2) 0.0416(10) Uani 1 1 d .
H22 H 0.6504 0.6824 0.7382 0.050 Uiso 1 1 calc R
C23 C 0.4740(5) 0.71057(15) 0.8132(2) 0.0336(8) Uani 1 1 d .
H23 H 0.5406 0.7419 0.8386 0.040 Uiso 1 1 calc R
C24 C 0.3013(5) 0.69376(14) 0.8267(2) 0.0305(8) Uani 1 1 d .
H24 H 0.2228 0.7117 0.8605 0.037 Uiso 1 1 calc R
C25 C 0.8496(4) 0.40489(12) 0.69441(17) 0.0181(6) Uani 1 1 d .
C26 C 1.1148(4) 0.45006(13) 0.67153(18) 0.0199(6) Uani 1 1 d .
C27 C 0.9442(4) 0.38943(12) 0.54488(17) 0.0174(6) Uani 1 1 d .
C28 C 0.6499(5) 0.34305(19) 0.5430(2) 0.0394(10) Uani 1 1 d .
H28A H 0.7071 0.3157 0.5784 0.059 Uiso 1 1 calc R
H28B H 0.5633 0.3261 0.5029 0.059 Uiso 1 1 calc R
H28C H 0.5874 0.3688 0.5720 0.059 Uiso 1 1 calc R
C29 C 1.1903(5) 0.44098(16) 0.4966(2) 0.0310(8) Uani 1 1 d .
H29A H 1.1784 0.4734 0.5269 0.046 Uiso 1 1 calc R
H29B H 1.2221 0.4507 0.4458 0.046 Uiso 1 1 calc R
H29C H 1.2846 0.4182 0.5241 0.046 Uiso 1 1 calc R
C30 C 0.7666(5) 0.38077(17) 0.4276(2) 0.0342(8) Uani 1 1 d .
H30 H 0.6679 0.3711 0.3898 0.041 Uiso 1 1 calc R
C31 C 0.9139(5) 0.40681(16) 0.41521(19) 0.0315(8) Uani 1 1 d .
H31 H 0.9408 0.4194 0.3667 0.038 Uiso 1 1 calc R
C32 C 1.2184(5) 0.31616(14) 0.6258(2) 0.0284(8) Uani 1 1 d .
H32 H 1.2526 0.3101 0.5731 0.034 Uiso 1 1 calc R
C33 C 1.0647(5) 0.29434(13) 0.6538(2) 0.0291(8) Uani 1 1 d .
H33 H 0.9741 0.2695 0.6254 0.035 Uiso 1 1 calc R
C34 C 1.0749(5) 0.31052(14) 0.7314(2) 0.0295(8) Uani 1 1 d .
H34 H 0.9914 0.2992 0.7682 0.035 Uiso 1 1 calc R
C35 C 1.2294(5) 0.34152(15) 0.7504(2) 0.0316(8) Uani 1 1 d .
H35 H 1.2743 0.3563 0.8028 0.038 Uiso 1 1 calc R
C36 C 1.3178(5) 0.34479(14) 0.6854(2) 0.0316(8) Uani 1 1 d .
H36 H 1.4355 0.3628 0.6830 0.038 Uiso 1 1 calc R
C37 C 0.1863(4) 0.56004(11) 1.15814(18) 0.0176(6) Uani 1 1 d .
C38 C 0.4986(4) 0.53135(12) 1.17616(18) 0.0177(6) Uani 1 1 d .
C39 C 0.4468(4) 0.62232(13) 1.25870(17) 0.0188(6) Uani 1 1 d .
C40 C 0.7705(5) 0.59796(18) 1.2966(3) 0.0407(10) Uani 1 1 d .
H40A H 0.7287 0.5644 1.3166 0.061 Uiso 1 1 calc R
H40B H 0.8666 0.6130 1.3344 0.061 Uiso 1 1 calc R
H40C H 0.8165 0.5912 1.2477 0.061 Uiso 1 1 calc R
C41 C 0.1736(5) 0.67961(16) 1.2320(2) 0.0368(9) Uani 1 1 d .
H41A H 0.1214 0.6496 1.2005 0.055 Uiso 1 1 calc R
H41B H 0.1533 0.7127 1.2022 0.055 Uiso 1 1 calc R
H41C H 0.1167 0.6823 1.2791 0.055 Uiso 1 1 calc R
C42 C 0.6456(6) 0.69002(15) 1.2928(2) 0.0357(9) Uani 1 1 d .
H42 H 0.7553 0.7081 1.3095 0.043 Uiso 1 1 calc R
C43 C 0.4847(6) 0.71221(14) 1.2738(2) 0.0356(9) Uani 1 1 d .
H43 H 0.4576 0.7492 1.2744 0.043 Uiso 1 1 calc R
C44 C 0.1391(4) 0.50709(13) 1.29983(19) 0.0235(7) Uani 1 1 d .
H44 H 0.0087 0.5038 1.2787 0.028 Uiso 1 1 calc R
C45 C 0.2166(4) 0.54806(14) 1.34867(18) 0.0227(6) Uani 1 1 d .
H45 H 0.1513 0.5789 1.3681 0.027 Uiso 1 1 calc R
C46 C 0.4020(5) 0.53596(14) 1.36973(18) 0.0247(7) Uani 1 1 d .
H46 H 0.4902 0.5568 1.4063 0.030 Uiso 1 1 calc R
C47 C 0.4358(5) 0.48766(15) 1.3343(2) 0.0285(8) Uani 1 1 d .
H47 H 0.5532 0.4683 1.3411 0.034 Uiso 1 1 calc R
C48 C 0.2732(5) 0.46909(13) 1.2910(2) 0.0259(7) Uani 1 1 d .
H48 H 0.2552 0.4344 1.2628 0.031 Uiso 1 1 calc R
C49 C 0.5947(9) 0.5118(2) 0.5727(3) 0.0608(15) Uani 1 1 d .
H49A H 0.4921 0.5238 0.5346 0.073 Uiso 1 1 calc R
H49B H 0.5734 0.4743 0.5869 0.073 Uiso 1 1 calc R
C50 C 0.7601(8) 0.5160(2) 0.5401(3) 0.0679(17) Uani 1 1 d .
H50A H 0.7377 0.5126 0.4829 0.082 Uiso 1 1 calc R
H50B H 0.8468 0.4881 0.5614 0.082 Uiso 1 1 calc R
C51 C 0.8265(8) 0.5691(3) 0.5632(4) 0.083(2) Uani 1 1 d .
H51A H 0.7674 0.5968 0.5279 0.099 Uiso 1 1 calc R
H51B H 0.9583 0.5715 0.5644 0.099 Uiso 1 1 calc R
C52 C 0.7748(7) 0.5745(2) 0.6442(3) 0.0540(12) Uani 1 1 d .
H52A H 0.8688 0.5593 0.6837 0.065 Uiso 1 1 calc R
H52B H 0.7553 0.6123 0.6569 0.065 Uiso 1 1 calc R
O1S O 0.1308(4) 0.33178(12) 0.28188(16) 0.0374(6) Uani 1 1 d .
C1S C 0.0232(7) 0.28570(19) 0.2600(3) 0.0559(13) Uani 1 1 d .
H1S1 H 0.0752 0.2653 0.2200 0.067 Uiso 1 1 calc R
H1S2 H -0.1001 0.2967 0.2380 0.067 Uiso 1 1 calc R
C2S C 0.0178(12) 0.2530(3) 0.3273(4) 0.095(2) Uani 1 1 d .
H2S1 H 0.0570 0.2162 0.3177 0.114 Uiso 1 1 calc R
H2S2 H -0.1057 0.2516 0.3408 0.114 Uiso 1 1 calc R
C3S C 0.1447(8) 0.2785(2) 0.3922(3) 0.0672(16) Uani 1 1 d .
H3S1 H 0.0775 0.2968 0.4294 0.081 Uiso 1 1 calc R
H3S2 H 0.2257 0.2517 0.4203 0.081 Uiso 1 1 calc R
C4S C 0.2485(6) 0.3179(2) 0.3505(3) 0.0472(11) Uani 1 1 d .
H4S1 H 0.2805 0.3498 0.3830 0.057 Uiso 1 1 calc R
H4S2 H 0.3602 0.3015 0.3375 0.057 Uiso 1 1 calc R
O2S O 0.2093(9) 0.6910(3) 0.4277(3) 0.125(2) Uani 1 1 d .
C5S C 0.1146(13) 0.6825(5) 0.4826(5) 0.137(2) Uani 1 1 d .
H5S1 H 0.0060 0.6613 0.4636 0.164 Uiso 1 1 calc R
H5S2 H 0.0773 0.7165 0.5043 0.164 Uiso 1 1 calc R
C6S C 0.2335(13) 0.6530(5) 0.5400(5) 0.137(2) Uani 1 1 d .
H6S1 H 0.2384 0.6147 0.5265 0.164 Uiso 1 1 calc R
H6S2 H 0.1985 0.6567 0.5924 0.164 Uiso 1 1 calc R
C7S C 0.4197(13) 0.6827(6) 0.5335(5) 0.170(6) Uani 1 1 d .
H7S1 H 0.4239 0.7196 0.5541 0.205 Uiso 1 1 calc R
H7S2 H 0.5261 0.6623 0.5574 0.205 Uiso 1 1 calc R
C8S C 0.3965(12) 0.6809(5) 0.4583(5) 0.137(2) Uani 1 1 d .
H8S1 H 0.4321 0.6454 0.4410 0.164 Uiso 1 1 calc R
H8S2 H 0.4736 0.7080 0.4380 0.164 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
C2 Cr1 C1 93.24(15) . .
C2 Cr1 C3 98.37(13) . .
C1 Cr1 C3 95.28(13) . .
C2 Cr1 C11 89.20(14) . .
C1 Cr1 C11 129.54(14) . .
C3 Cr1 C11 134.17(12) . .
C2 Cr1 C12 111.54(14) . .
C1 Cr1 C12 96.87(13) . .
C3 Cr1 C12 146.88(12) . .
C11 Cr1 C12 37.51(12) . .
C2 Cr1 C10 104.22(13) . .
C1 Cr1 C10 156.65(14) . .
C3 Cr1 C10 97.35(12) . .
C11 Cr1 C10 37.57(13) . .
C12 Cr1 C10 62.50(12) . .
C2 Cr1 C8 148.59(14) . .
C1 Cr1 C8 95.50(13) . .
C3 Cr1 C8 110.74(12) . .
C11 Cr1 C8 62.22(13) . .
C12 Cr1 C8 37.44(12) . .
C10 Cr1 C8 61.62(12) . .
C2 Cr1 C9 140.71(13) . .
C1 Cr1 C9 125.41(14) . .
C3 Cr1 C9 86.04(12) . .
C11 Cr1 C9 61.98(13) . .
C12 Cr1 C9 61.90(12) . .
C10 Cr1 C9 36.80(12) . .
C8 Cr1 C9 36.43(12) . .
C13 Cr2 C14 91.76(16) . .
C13 Cr2 C15 93.08(13) . .
C14 Cr2 C15 97.76(14) . .
C13 Cr2 C20 130.59(16) . .
C14 Cr2 C20 88.59(16) . .
C15 Cr2 C20 135.79(15) . .
C13 Cr2 C21 98.36(15) . .
C14 Cr2 C21 111.58(18) . .
C15 Cr2 C21 147.98(16) . .
C20 Cr2 C21 37.92(18) . .
C13 Cr2 C24 158.72(14) . .
C14 Cr2 C24 103.67(15) . .
C15 Cr2 C24 99.15(13) . .
C20 Cr2 C24 37.50(15) . .
C21 Cr2 C24 62.52(15) . .
C13 Cr2 C22 97.77(15) . .
C14 Cr2 C22 148.33(17) . .
C15 Cr2 C22 111.71(16) . .
C20 Cr2 C22 62.39(17) . .
C21 Cr2 C22 37.22(18) . .
C24 Cr2 C22 61.53(14) . .
C13 Cr2 C23 127.05(15) . .
C14 Cr2 C23 140.46(15) . .
C15 Cr2 C23 88.32(14) . .
C20 Cr2 C23 61.72(15) . .
C21 Cr2 C23 60.99(16) . .
C24 Cr2 C23 36.99(14) . .
C22 Cr2 C23 35.54(15) . .
C13 Cr2 K3 49.73(10) . .
C14 Cr2 K3 69.85(11) . .
C15 Cr2 K3 54.66(8) . .
C20 Cr2 K3 158.11(12) . .
C21 Cr2 K3 147.58(11) . .
C24 Cr2 K3 149.90(10) . .
C22 Cr2 K3 137.24(12) . .
C23 Cr2 K3 138.83(11) . .
C13 Cr2 K2 47.14(11) . .
C14 Cr2 K2 66.91(11) . .
C15 Cr2 K2 133.78(9) . .
C20 Cr2 K2 88.91(12) . .
C21 Cr2 K2 72.42(11) . .
C24 Cr2 K2 126.39(11) . .
C22 Cr2 K2 98.23(12) . .
C23 Cr2 K2 131.95(11) . .
K3 Cr2 K2 79.363(19) . .
C25 Cr3 C26 84.05(14) . .
C25 Cr3 C27 95.69(13) . .
C26 Cr3 C27 95.85(13) . .
C25 Cr3 C34 94.47(13) . .
C26 Cr3 C34 135.14(15) . .
C27 Cr3 C34 128.77(14) . .
C25 Cr3 C35 111.13(14) . .
C26 Cr3 C35 102.31(14) . .
C27 Cr3 C35 148.80(13) . .
C34 Cr3 C35 36.99(15) . .
C25 Cr3 C33 113.02(14) . .
C26 Cr3 C33 159.51(14) . .
C27 Cr3 C33 93.67(13) . .
C34 Cr3 C33 37.10(14) . .
C35 Cr3 C33 61.84(14) . .
C25 Cr3 C32 150.39(14) . .
C26 Cr3 C32 124.93(15) . .
C27 Cr3 C32 87.86(12) . .
C34 Cr3 C32 61.57(13) . .
C35 Cr3 C32 60.95(13) . .
C33 Cr3 C32 37.37(14) . .
C25 Cr3 C36 147.44(14) . .
C26 Cr3 C36 97.81(14) . .
C27 Cr3 C36 116.29(14) . .
C34 Cr3 C36 61.44(14) . .
C35 Cr3 C36 36.56(14) . .
C33 Cr3 C36 61.71(13) . .
C32 Cr3 C36 36.19(14) . .
C25 Cr3 K4 53.11(10) . .
C26 Cr3 K4 51.60(10) . .
C27 Cr3 K4 132.47(9) . .
C34 Cr3 K4 92.36(10) . .
C35 Cr3 K4 78.14(10) . .
C33 Cr3 K4 129.37(11) . .
C32 Cr3 K4 137.79(10) . .
C36 Cr3 K4 103.19(11) . .
C37 Cr4 C38 86.57(14) . .
C37 Cr4 C39 98.20(13) . .
C38 Cr4 C39 92.02(13) . .
C37 Cr4 C44 91.50(14) . .
C38 Cr4 C44 139.33(13) . .
C39 Cr4 C44 128.36(12) . .
C37 Cr4 C45 111.23(13) . .
C38 Cr4 C45 160.33(13) . .
C39 Cr4 C45 93.53(12) . .
C44 Cr4 C45 36.96(12) . .
C37 Cr4 C47 144.81(14) . .
C38 Cr4 C47 99.24(13) . .
C39 Cr4 C47 116.08(13) . .
C44 Cr4 C47 61.68(13) . .
C45 Cr4 C47 61.45(13) . .
C37 Cr4 C48 107.87(14) . .
C38 Cr4 C48 105.79(13) . .
C39 Cr4 C48 148.96(12) . .
C44 Cr4 C48 37.03(12) . .
C45 Cr4 C48 61.75(13) . .
C47 Cr4 C48 37.09(14) . .
C37 Cr4 C46 148.40(14) . .
C38 Cr4 C46 124.51(13) . .
C39 Cr4 C46 87.25(12) . .
C44 Cr4 C46 61.88(13) . .
C45 Cr4 C46 37.18(12) . .
C47 Cr4 C46 36.50(13) . .
C48 Cr4 C46 61.73(13) . .
C37 Cr4 K1 51.25(10) . .
C38 Cr4 K1 46.55(10) . .
C39 Cr4 K1 122.07(9) . .
C44 Cr4 K1 103.35(9) . .
C45 Cr4 K1 140.11(9) . .
C47 Cr4 K1 110.01(10) . .
C48 Cr4 K1 87.96(9) . .
C46 Cr4 K1 146.28(9) . .
O2 K1 O4 80.27(8) 1_455 .
O2 K1 O8 163.00(7) 1_455 .
O4 K1 O8 100.50(8) . .
O2 K1 O7 75.51(7) 1_455 .
O4 K1 O7 78.76(8) . .
O8 K1 O7 87.93(7) . .
O2 K1 C38 139.77(8) 1_455 .
O4 K1 C38 109.14(8) . .
O8 K1 C38 24.05(7) . .
O7 K1 C38 68.64(8) . .
O2 K1 O1 84.76(8) 1_455 .
O4 K1 O1 61.91(8) . .
O8 K1 O1 110.74(7) . .
O7 K1 O1 138.48(7) . .
C38 K1 O1 134.76(8) . .
O2 K1 C37 93.93(8) 1_455 .
O4 K1 C37 94.79(8) . .
O8 K1 C37 69.07(7) . .
O7 K1 C37 22.71(7) . .
C38 K1 C37 47.35(8) . .
O1 K1 C37 156.59(8) . .
O2 K1 C1 99.90(8) 1_455 .
O4 K1 C1 80.43(9) . .
O8 K1 C1 96.96(8) . .
O7 K1 C1 159.17(8) . .
C38 K1 C1 120.05(9) . .
O1 K1 C1 22.01(7) . .
C37 K1 C1 164.32(9) . .
O2 K1 N2 100.18(8) 1_455 .
O4 K1 N2 143.24(8) . .
O8 K1 N2 89.35(8) . .
O7 K1 N2 137.38(7) . .
C38 K1 N2 94.21(8) . .
O1 K1 N2 81.44(7) . .
C37 K1 N2 121.65(8) . .
C1 K1 N2 63.17(8) . .
O2 K1 C3 118.89(8) 1_455 .
O4 K1 C3 127.68(8) . .
O8 K1 C3 74.23(7) . .
O7 K1 C3 149.86(7) . .
C38 K1 C3 86.96(8) . .
O1 K1 C3 71.49(7) . .
C37 K1 C3 127.99(8) . .
C1 K1 C3 49.93(8) . .
N2 K1 C3 23.29(7) . .
O2 K1 Cr4 114.10(6) 1_455 .
O4 K1 Cr4 114.04(6) . .
O8 K1 Cr4 49.88(5) . .
O7 K1 Cr4 49.23(5) . .
C38 K1 Cr4 25.85(6) . .
O1 K1 Cr4 160.39(6) . .
C37 K1 Cr4 26.55(6) . .
C1 K1 Cr4 144.49(6) . .
N2 K1 Cr4 99.44(6) . .
C3 K1 Cr4 101.71(5) . .
O2 K1 K4 44.78(5) 1_455 1_455
O4 K1 K4 46.52(6) . 1_455
O8 K1 K4 143.99(5) . 1_455
O7 K1 K4 96.90(5) . 1_455
C38 K1 K4 155.04(6) . 1_455
O1 K1 K4 46.51(5) . 1_455
C37 K1 K4 119.57(6) . 1_455
C1 K1 K4 67.49(6) . 1_455
N2 K1 K4 109.57(6) . 1_455
C3 K1 K4 111.89(5) . 1_455
Cr4 K1 K4 146.12(2) . 1_455
O5 K2 O6 123.21(8) . 1_455
O5 K2 O9 80.32(8) . .
O6 K2 O9 91.16(8) 1_455 .
O5 K2 O3 87.40(7) . .
O6 K2 O3 147.38(8) 1_455 .
O9 K2 O3 82.62(8) . .
O5 K2 O1 99.54(7) . .
O6 K2 O1 91.33(8) 1_455 .
O9 K2 O1 177.10(9) . .
O3 K2 O1 94.47(8) . .
O5 K2 C13 111.64(9) . .
O6 K2 C13 123.06(9) 1_455 .
O9 K2 C13 83.52(9) . .
O3 K2 C13 24.55(8) . .
O1 K2 C13 93.86(9) . .
O5 K2 C26 104.76(8) . 1_455
O6 K2 C26 21.33(8) 1_455 1_455
O9 K2 C26 98.95(8) . 1_455
O3 K2 C26 167.84(8) . 1_455
O1 K2 C26 83.90(8) . 1_455
C13 K2 C26 143.37(9) . 1_455
O5 K2 C1 82.78(8) . .
O6 K2 C1 108.44(8) 1_455 .
O9 K2 C1 159.10(9) . .
O3 K2 C1 84.42(8) . .
O1 K2 C1 19.20(7) . .
C13 K2 C1 91.42(8) . .
C26 K2 C1 97.17(8) 1_455 .
O5 K2 C49 68.16(11) . .
O6 K2 C49 83.15(11) 1_455 .
O9 K2 C49 22.39(11) . .
O3 K2 C49 100.62(11) . .
O1 K2 C49 159.84(10) . .
C13 K2 C49 105.42(11) . .
C26 K2 C49 84.03(11) 1_455 .
C1 K2 C49 150.08(11) . .
O5 K2 C14 147.47(8) . .
O6 K2 C14 87.35(8) 1_455 .
O9 K2 C14 112.75(9) . .
O3 K2 C14 66.16(7) . .
O1 K2 C14 65.88(8) . .
C13 K2 C14 45.41(8) . .
C26 K2 C14 102.41(8) 1_455 .
C1 K2 C14 76.35(8) . .
C49 K2 C14 132.79(11) . .
O5 K2 Cr2 137.72(6) . .
O6 K2 Cr2 96.87(6) 1_455 .
O9 K2 Cr2 86.57(7) . .
O3 K2 Cr2 50.95(5) . .
O1 K2 Cr2 91.65(6) . .
C13 K2 Cr2 26.40(6) . .
C26 K2 Cr2 116.97(6) 1_455 .
C1 K2 Cr2 97.88(6) . .
C49 K2 Cr2 108.23(9) . .
C14 K2 Cr2 27.68(6) . .
O5 K2 K4 131.40(6) . 1_455
O6 K2 K4 47.14(5) 1_455 1_455
O9 K2 K4 135.53(7) . 1_455
O3 K2 K4 122.42(6) . 1_455
O1 K2 K4 46.41(5) . 1_455
C13 K2 K4 105.15(7) . 1_455
C26 K2 K4 49.00(6) 1_455 1_455
C1 K2 K4 65.36(6) . 1_455
C49 K2 K4 130.18(10) . 1_455
C14 K2 K4 59.87(6) . 1_455
Cr2 K2 K4 84.61(2) . 1_455
O7 K3 O8 97.24(8) 1_655 .
O7 K3 O2 79.81(8) 1_655 .
O8 K3 O2 105.89(7) . .
O7 K3 O3 117.04(8) 1_655 .
O8 K3 O3 144.31(8) . .
O2 K3 O3 72.98(7) . .
O7 K3 C13 128.23(9) 1_655 .
O8 K3 C13 132.45(8) . .
O2 K3 C13 96.33(8) . .
O3 K3 C13 23.91(8) . .
O7 K3 C15 107.28(8) 1_655 .
O8 K3 C15 103.24(8) . .
O2 K3 C15 148.86(8) . .
O3 K3 C15 77.00(8) . .
C13 K3 C15 55.00(9) . .
O7 K3 C2 97.03(8) 1_655 .
O8 K3 C2 90.37(8) . .
O2 K3 C2 21.94(7) . .
O3 K3 C2 76.56(8) . .
C13 K3 C2 96.26(9) . .
C15 K3 C2 150.11(8) . .
O7 K3 N3 84.35(8) 1_655 .
O8 K3 N3 116.09(7) . .
O2 K3 N3 136.60(7) . .
O3 K3 N3 79.02(7) . .
C13 K3 N3 63.38(8) . .
C15 K3 N3 24.71(7) . .
C2 K3 N3 153.21(7) . .
O7 K3 N4 101.65(7) 1_655 .
O8 K3 N4 80.84(7) . .
O2 K3 N4 172.96(7) . .
O3 K3 N4 100.39(7) . .
C13 K3 N4 77.31(8) . .
C15 K3 N4 24.12(7) . .
C2 K3 N4 160.18(8) . .
N3 K3 N4 37.60(7) . .
O7 K3 Cr2 134.04(6) 1_655 .
O8 K3 Cr2 111.41(5) . .
O2 K3 Cr2 122.39(5) . .
O3 K3 Cr2 51.12(5) . .
C13 K3 Cr2 27.23(6) . .
C15 K3 Cr2 33.06(6) . .
C2 K3 Cr2 117.14(6) . .
N3 K3 Cr2 51.21(5) . .
N4 K3 Cr2 51.84(5) . .
O7 K3 K1 136.93(6) 1_655 .
O8 K3 K1 41.37(5) . .
O2 K3 K1 98.33(5) . .
O3 K3 K1 102.96(5) . .
C13 K3 K1 94.83(7) . .
C15 K3 K1 96.21(6) . .
C2 K3 K1 76.47(6) . .
N3 K3 K1 120.12(5) . .
N4 K3 K1 85.33(5) . .
Cr2 K3 K1 83.345(18) . .
O7 K3 K1 43.19(6) 1_655 1_655
O8 K3 K1 112.81(5) . 1_655
O2 K3 K1 37.77(5) . 1_655
O3 K3 K1 88.41(5) . 1_655
C13 K3 K1 110.49(7) . 1_655
C15 K3 K1 134.51(6) . 1_655
C2 K3 K1 58.09(6) . 1_655
N3 K3 K1 110.64(5) . 1_655
N4 K3 K1 141.73(5) . 1_655
Cr2 K3 K1 135.48(2) . 1_655
K1 K3 K1 129.18(3) . 1_655
O3 K4 O2 77.22(8) . .
O3 K4 O4 83.01(8) . 1_655
O2 K4 O4 76.76(7) . 1_655
O3 K4 O1 144.10(8) . 1_655
O2 K4 O1 85.73(8) . 1_655
O4 K4 O1 62.26(8) 1_655 1_655
O3 K4 O6 106.18(8) . .
O2 K4 O6 170.20(7) . .
O4 K4 O6 94.38(7) 1_655 .
O1 K4 O6 86.41(8) 1_655 .
O3 K4 O5 82.57(7) . .
O2 K4 O5 107.94(7) . .
O4 K4 O5 163.36(8) 1_655 .
O1 K4 O5 133.09(7) 1_655 .
O6 K4 O5 81.74(7) . .
O3 K4 C26 118.12(8) . .
O2 K4 C26 160.82(8) . .
O4 K4 C26 114.77(9) 1_655 .
O1 K4 C26 86.65(8) 1_655 .
O6 K4 C26 23.43(8) . .
O5 K4 C26 65.68(7) . .
O3 K4 C25 102.80(8) . .
O2 K4 C25 122.75(8) . .
O4 K4 C25 160.32(8) 1_655 .
O1 K4 C25 112.97(8) 1_655 .
O6 K4 C25 65.97(7) . .
O5 K4 C25 22.89(7) . .
C26 K4 C25 45.86(8) . .
O3 K4 C2 78.21(8) . .
O2 K4 C2 20.63(7) . .
O4 K4 C2 97.35(8) 1_655 .
O1 K4 C2 96.50(8) 1_655 .
O6 K4 C2 167.92(8) . .
O5 K4 C2 87.78(7) . .
C26 K4 C2 144.75(9) . .
C25 K4 C2 102.23(8) . .
O3 K4 Cr3 126.51(5) . .
O2 K4 Cr3 134.53(5) . .
O4 K4 Cr3 136.83(6) 1_655 .
O1 K4 Cr3 87.71(5) 1_655 .
O6 K4 Cr3 50.83(5) . .
O5 K4 Cr3 50.37(4) . .
C26 K4 Cr3 27.40(6) . .
C25 K4 Cr3 27.48(6) . .
C2 K4 Cr3 117.42(6) . .
O3 K4 K1 99.61(5) . 1_655
O2 K4 K1 43.01(5) . 1_655
O4 K4 K1 44.07(6) 1_655 1_655
O1 K4 K1 49.33(5) 1_655 1_655
O6 K4 K1 127.28(5) . 1_655
O5 K4 K1 147.64(5) . 1_655
C26 K4 K1 135.39(6) . 1_655
C25 K4 K1 148.78(6) . 1_655
C2 K4 K1 61.55(6) . 1_655
Cr3 K4 K1 133.48(2) . 1_655
O3 K4 K2 128.66(6) . 1_655
O2 K4 K2 128.10(5) . 1_655
O4 K4 K2 65.69(6) 1_655 1_655
O1 K4 K2 45.78(6) 1_655 1_655
O6 K4 K2 42.66(5) . 1_655
O5 K4 K2 118.41(5) . 1_655
C26 K4 K2 52.92(6) . 1_655
C25 K4 K2 96.93(6) . 1_655
C2 K4 K2 142.19(6) . 1_655
Cr3 K4 K2 71.136(18) . 1_655
K1 K4 K2 85.56(2) 1_655 1_655
C3 N1 C6 110.9(3) . .
C3 N1 C4 126.0(3) . .
C6 N1 C4 123.0(3) . .
C3 N2 C7 112.1(3) . .
C3 N2 C5 124.9(3) . .
C7 N2 C5 123.0(3) . .
C3 N2 K1 85.32(18) . .
C7 N2 K1 98.6(2) . .
C5 N2 K1 88.1(2) . .
C15 N3 C18 111.9(3) . .
C15 N3 C16 125.3(3) . .
C18 N3 C16 122.8(3) . .
C15 N3 K3 69.35(17) . .
C18 N3 K3 96.4(2) . .
C16 N3 K3 101.7(2) . .
C15 N4 C19 111.7(3) . .
C15 N4 C17 126.0(3) . .
C19 N4 C17 122.4(3) . .
C15 N4 K3 66.95(16) . .
C19 N4 K3 94.77(18) . .
C17 N4 K3 106.61(18) . .
C27 N5 C30 112.0(3) . .
C27 N5 C28 125.2(3) . .
C30 N5 C28 122.8(3) . .
C27 N6 C31 112.4(3) . .
C27 N6 C29 124.4(3) . .
C31 N6 C29 123.1(3) . .
C39 N7 C42 111.9(3) . .
C39 N7 C40 125.4(3) . .
C42 N7 C40 122.7(3) . .
C39 N8 C43 111.9(3) . .
C39 N8 C41 125.0(3) . .
C43 N8 C41 123.1(3) . .
C1 O1 K2 110.5(2) . .
C1 O1 K4 159.1(3) . 1_455
K2 O1 K4 87.80(7) . 1_455
C1 O1 K1 90.0(2) . .
K2 O1 K1 133.28(10) . .
K4 O1 K1 84.16(7) 1_455 .
C2 O2 K1 144.6(2) . 1_655
C2 O2 K4 107.2(2) . .
K1 O2 K4 92.21(7) 1_655 .
C2 O2 K3 100.84(19) . .
K1 O2 K3 102.78(8) 1_655 .
K4 O2 K3 104.06(8) . .
C13 O3 K4 177.6(2) . .
C13 O3 K2 84.71(19) . .
K4 O3 K2 96.59(8) . .
C13 O3 K3 79.31(18) . .
K4 O3 K3 101.82(8) . .
K2 O3 K3 116.68(9) . .
C14 O4 K1 129.4(2) . .
C14 O4 K4 131.1(2) . 1_455
K1 O4 K4 89.42(8) . 1_455
C25 O5 K2 158.2(2) . .
C25 O5 K4 83.44(19) . .
K2 O5 K4 92.74(7) . .
C26 O6 K2 105.4(2) . 1_655
C26 O6 K4 85.30(19) . .
K2 O6 K4 90.20(7) 1_655 .
C37 O7 K3 154.3(2) . 1_455
C37 O7 K1 85.92(19) . .
K3 O7 K1 99.68(8) 1_455 .
C38 O8 K3 152.1(2) . .
C38 O8 K1 88.32(18) . .
K3 O8 K1 98.82(7) . .
C49 O9 C52 108.8(4) . .
C49 O9 K2 110.3(3) . .
C52 O9 K2 126.0(3) . .
O1 C1 Cr1 176.7(3) . .
O1 C1 K1 67.94(19) . .
Cr1 C1 K1 114.50(14) . .
O1 C1 K2 50.34(19) . .
Cr1 C1 K2 129.25(15) . .
K1 C1 K2 106.41(9) . .
O2 C2 Cr1 173.4(3) . .
O2 C2 K3 57.22(17) . .
Cr1 C2 K3 128.61(14) . .
O2 C2 K4 52.13(16) . .
Cr1 C2 K4 123.05(14) . .
K3 C2 K4 83.05(7) . .
N1 C3 N2 102.7(3) . .
N1 C3 Cr1 130.4(2) . .
N2 C3 Cr1 126.8(2) . .
N1 C3 K1 100.35(18) . .
N2 C3 K1 71.38(17) . .
Cr1 C3 K1 98.17(10) . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 N1 107.9(3) . .
C7 C6 H6 126.1 . .
N1 C6 H6 126.1 . .
C6 C7 N2 106.4(3) . .
C6 C7 H7 126.8 . .
N2 C7 H7 126.8 . .
C9 C8 C12 108.0(3) . .
C9 C8 Cr1 71.94(18) . .
C12 C8 Cr1 69.92(17) . .
C9 C8 H8 126.0 . .
C12 C8 H8 126.0 . .
Cr1 C8 H8 126.0 . .
C8 C9 C10 108.7(3) . .
C8 C9 Cr1 71.63(18) . .
C10 C9 Cr1 70.60(18) . .
C8 C9 H9 125.6 . .
C10 C9 H9 125.6 . .
Cr1 C9 H9 125.6 . .
C9 C10 C11 107.6(3) . .
C9 C10 Cr1 72.60(18) . .
C11 C10 Cr1 70.00(18) . .
C9 C10 H10 126.1 . .
C11 C10 H10 126.1 . .
Cr1 C10 H10 126.1 . .
C12 C11 C10 108.3(3) . .
C12 C11 Cr1 71.94(18) . .
C10 C11 Cr1 72.43(19) . .
C12 C11 H11 125.7 . .
C10 C11 H11 125.7 . .
Cr1 C11 H11 125.7 . .
C11 C12 C8 107.4(3) . .
C11 C12 Cr1 70.55(18) . .
C8 C12 Cr1 72.65(18) . .
C11 C12 H12 126.2 . .
C8 C12 H12 126.2 . .
Cr1 C12 H12 126.2 . .
O3 C13 Cr2 176.7(3) . .
O3 C13 K2 70.74(19) . .
Cr2 C13 K2 106.46(14) . .
O3 C13 K3 76.78(18) . .
Cr2 C13 K3 103.04(13) . .
K2 C13 K3 111.24(11) . .
O4 C14 Cr2 172.7(3) . .
O4 C14 K2 92.8(2) . .
Cr2 C14 K2 85.41(12) . .
N4 C15 N3 102.4(3) . .
N4 C15 Cr2 131.3(2) . .
N3 C15 Cr2 126.3(2) . .
N4 C15 K3 88.93(17) . .
N3 C15 K3 85.94(18) . .
Cr2 C15 K3 92.28(10) . .
N3 C16 H16A 109.5 . .
N3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N4 C17 H17A 109.5 . .
N4 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N4 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 N3 107.1(3) . .
C19 C18 H18 126.4 . .
N3 C18 H18 126.4 . .
C18 C19 N4 107.0(3) . .
C18 C19 H19 126.5 . .
N4 C19 H19 126.5 . .
C24 C20 C21 107.6(4) . .
C24 C20 Cr2 72.7(2) . .
C21 C20 Cr2 71.4(2) . .
C24 C20 H20 126.1 . .
C21 C20 H20 126.1 . .
Cr2 C20 H20 126.1 . .
C22 C21 C20 107.7(4) . .
C22 C21 Cr2 73.0(2) . .
C20 C21 Cr2 70.7(2) . .
C22 C21 H21 126.0 . .
C20 C21 H21 126.0 . .
Cr2 C21 H21 126.0 . .
C23 C22 C21 108.2(4) . .
C23 C22 Cr2 72.6(2) . .
C21 C22 Cr2 69.7(2) . .
C23 C22 H22 125.9 . .
C21 C22 H22 125.9 . .
Cr2 C22 H22 125.9 . .
C22 C23 C24 109.9(4) . .
C22 C23 Cr2 71.8(2) . .
C24 C23 Cr2 70.6(2) . .
C22 C23 H23 125.1 . .
C24 C23 H23 125.1 . .
Cr2 C23 H23 125.1 . .
C20 C24 C23 106.7(4) . .
C20 C24 Cr2 69.8(2) . .
C23 C24 Cr2 72.5(2) . .
C20 C24 H24 126.6 . .
C23 C24 H24 126.6 . .
Cr2 C24 H24 126.6 . .
O5 C25 Cr3 173.0(3) . .
O5 C25 K4 73.67(18) . .
Cr3 C25 K4 99.41(12) . .
O6 C26 Cr3 172.3(3) . .
O6 C26 K4 71.27(19) . .
Cr3 C26 K4 101.00(13) . .
O6 C26 K2 53.23(17) . 1_655
Cr3 C26 K2 126.43(14) . 1_655
K4 C26 K2 78.07(7) . 1_655
N5 C27 N6 102.2(2) . .
N5 C27 Cr3 128.7(2) . .
N6 C27 Cr3 129.1(2) . .
N5 C28 H28A 109.5 . .
N5 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N5 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N6 C29 H29A 109.5 . .
N6 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N6 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 N5 106.5(3) . .
C31 C30 H30 126.8 . .
N5 C30 H30 126.8 . .
C30 C31 N6 107.0(3) . .
C30 C31 H31 126.5 . .
N6 C31 H31 126.5 . .
C36 C32 C33 108.5(3) . .
C36 C32 Cr3 72.1(2) . .
C33 C32 Cr3 70.65(19) . .
C36 C32 H32 125.7 . .
C33 C32 H32 125.7 . .
Cr3 C32 H32 125.7 . .
C34 C33 C32 106.5(3) . .
C34 C33 Cr3 70.7(2) . .
C32 C33 Cr3 72.0(2) . .
C34 C33 H33 126.6 . .
C32 C33 H33 126.6 . .
Cr3 C33 H33 126.6 . .
C35 C34 C33 108.5(3) . .
C35 C34 Cr3 71.9(2) . .
C33 C34 Cr3 72.2(2) . .
C35 C34 H34 125.7 . .
C33 C34 H34 125.7 . .
Cr3 C34 H34 125.7 . .
C36 C35 C34 108.5(3) . .
C36 C35 Cr3 73.0(2) . .
C34 C35 Cr3 71.09(19) . .
C36 C35 H35 125.7 . .
C34 C35 H35 125.7 . .
Cr3 C35 H35 125.7 . .
C32 C36 C35 108.0(3) . .
C32 C36 Cr3 71.7(2) . .
C35 C36 Cr3 70.49(19) . .
C32 C36 H36 126.0 . .
C35 C36 H36 126.0 . .
Cr3 C36 H36 126.0 . .
O7 C37 Cr4 172.8(3) . .
O7 C37 K1 71.37(18) . .
Cr4 C37 K1 102.21(12) . .
O8 C38 Cr4 174.9(3) . .
O8 C38 K1 67.64(17) . .
Cr4 C38 K1 107.60(12) . .
N7 C39 N8 102.5(3) . .
N7 C39 Cr4 126.2(2) . .
N8 C39 Cr4 131.3(2) . .
N7 C40 H40A 109.5 . .
N7 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N7 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N8 C41 H41A 109.5 . .
N8 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N8 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 N7 106.8(3) . .
C43 C42 H42 126.6 . .
N7 C42 H42 126.6 . .
C42 C43 N8 107.0(3) . .
C42 C43 H43 126.5 . .
N8 C43 H43 126.5 . .
C45 C44 C48 108.6(3) . .
C45 C44 Cr4 72.08(18) . .
C48 C44 Cr4 72.31(19) . .
C45 C44 H44 125.6 . .
C48 C44 H44 125.6 . .
Cr4 C44 H44 125.6 . .
C44 C45 C46 107.8(3) . .
C44 C45 Cr4 70.96(18) . .
C46 C45 Cr4 71.75(18) . .
C44 C45 H45 126.0 . .
C46 C45 H45 126.0 . .
Cr4 C45 H45 126.0 . .
C47 C46 C45 107.7(3) . .
C47 C46 Cr4 71.65(19) . .
C45 C46 Cr4 71.07(17) . .
C47 C46 H46 126.1 . .
C45 C46 H46 126.1 . .
Cr4 C46 H46 126.1 . .
C46 C47 C48 108.8(3) . .
C46 C47 Cr4 71.85(19) . .
C48 C47 Cr4 71.48(18) . .
C46 C47 H47 125.6 . .
C48 C47 H47 125.6 . .
Cr4 C47 H47 125.6 . .
C44 C48 C47 107.1(3) . .
C44 C48 Cr4 70.66(18) . .
C47 C48 Cr4 71.43(19) . .
C44 C48 H48 126.4 . .
C47 C48 H48 126.4 . .
Cr4 C48 H48 126.4 . .
O9 C49 C50 107.5(4) . .
O9 C49 K2 47.3(2) . .
C50 C49 K2 134.3(3) . .
O9 C49 H49A 110.2 . .
C50 C49 H49A 110.2 . .
K2 C49 H49A 114.4 . .
O9 C49 H49B 110.2 . .
C50 C49 H49B 110.2 . .
K2 C49 H49B 64.3 . .
H49A C49 H49B 108.5 . .
C49 C50 C51 103.7(5) . .
C49 C50 H50A 111.0 . .
C51 C50 H50A 111.0 . .
C49 C50 H50B 111.0 . .
C51 C50 H50B 111.0 . .
H50A C50 H50B 109.0 . .
C50 C51 C52 102.4(4) . .
C50 C51 H51A 111.3 . .
C52 C51 H51A 111.3 . .
C50 C51 H51B 111.3 . .
C52 C51 H51B 111.3 . .
H51A C51 H51B 109.2 . .
O9 C52 C51 103.6(4) . .
O9 C52 H52A 111.0 . .
C51 C52 H52A 111.0 . .
O9 C52 H52B 111.0 . .
C51 C52 H52B 111.0 . .
H52A C52 H52B 109.0 . .
C4S O1S C1S 106.6(3) . .
O1S C1S C2S 108.9(4) . .
O1S C1S H1S1 109.9 . .
C2S C1S H1S1 109.9 . .
O1S C1S H1S2 109.9 . .
C2S C1S H1S2 109.9 . .
H1S1 C1S H1S2 108.3 . .
C1S C2S C3S 106.3(5) . .
C1S C2S H2S1 110.5 . .
C3S C2S H2S1 110.5 . .
C1S C2S H2S2 110.5 . .
C3S C2S H2S2 110.5 . .
H2S1 C2S H2S2 108.7 . .
C4S C3S C2S 103.4(5) . .
C4S C3S H3S1 111.1 . .
C2S C3S H3S1 111.1 . .
C4S C3S H3S2 111.1 . .
C2S C3S H3S2 111.1 . .
H3S1 C3S H3S2 109.1 . .
O1S C4S C3S 105.2(4) . .
O1S C4S H4S1 110.7 . .
C3S C4S H4S1 110.7 . .
O1S C4S H4S2 110.7 . .
C3S C4S H4S2 110.7 . .
H4S1 C4S H4S2 108.8 . .
C5S O2S C8S 107.9(6) . .
O2S C5S C6S 104.3(8) . .
O2S C5S H5S1 110.9 . .
C6S C5S H5S1 110.9 . .
O2S C5S H5S2 110.9 . .
C6S C5S H5S2 110.9 . .
H5S1 C5S H5S2 108.9 . .
C5S C6S C7S 100.0(8) . .
C5S C6S H6S1 111.8 . .
C7S C6S H6S1 111.8 . .
C5S C6S H6S2 111.8 . .
C7S C6S H6S2 111.8 . .
H6S1 C6S H6S2 109.5 . .
C8S C7S C6S 93.6(9) . .
C8S C7S H7S1 113.0 . .
C6S C7S H7S1 113.0 . .
C8S C7S H7S2 113.0 . .
C6S C7S H7S2 113.0 . .
H7S1 C7S H7S2 110.4 . .
C7S C8S O2S 110.4(8) . .
C7S C8S H8S1 109.6 . .
O2S C8S H8S1 109.6 . .
C7S C8S H8S2 109.6 . .
O2S C8S H8S2 109.6 . .
H8S1 C8S H8S2 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 C2 1.757(3) .
Cr1 C1 1.784(3) .
Cr1 C3 2.036(3) .
Cr1 C11 2.183(3) .
Cr1 C12 2.201(3) .
Cr1 C10 2.215(3) .
Cr1 C8 2.237(3) .
Cr1 C9 2.241(3) .
Cr2 C13 1.768(3) .
Cr2 C14 1.777(3) .
Cr2 C15 2.055(3) .
Cr2 C20 2.181(4) .
Cr2 C21 2.190(4) .
Cr2 C24 2.218(3) .
Cr2 C22 2.233(4) .
Cr2 C23 2.243(4) .
Cr2 K3 3.7642(8) .
Cr2 K2 3.8132(9) .
Cr3 C25 1.772(3) .
Cr3 C26 1.776(3) .
Cr3 C27 2.032(3) .
Cr3 C34 2.197(3) .
Cr3 C35 2.207(3) .
Cr3 C33 2.217(3) .
Cr3 C32 2.234(3) .
Cr3 C36 2.239(3) .
Cr3 K4 3.7884(8) .
Cr4 C37 1.774(3) .
Cr4 C38 1.774(3) .
Cr4 C39 2.045(3) .
Cr4 C44 2.211(3) .
Cr4 C45 2.226(3) .
Cr4 C47 2.232(3) .
Cr4 C48 2.233(3) .
Cr4 C46 2.234(3) .
Cr4 K1 3.8792(8) .
K1 O2 2.660(2) 1_455
K1 O4 2.710(3) .
K1 O8 2.734(2) .
K1 O7 2.940(3) .
K1 C38 2.955(3) .
K1 O1 2.971(3) .
K1 C37 3.095(3) .
K1 C1 3.206(3) .
K1 N2 3.300(3) .
K1 C3 3.471(3) .
K1 K4 3.8971(9) 1_455
K2 O5 2.627(2) .
K2 O6 2.657(3) 1_455
K2 O9 2.745(3) .
K2 O3 2.763(3) .
K2 O1 2.812(3) .
K2 C13 2.914(3) .
K2 C26 3.197(3) 1_455
K2 C1 3.423(3) .
K2 C49 3.502(5) .
K2 C14 3.519(3) .
K2 K4 3.9207(10) 1_455
K3 O7 2.593(2) 1_655
K3 O8 2.648(2) .
K3 O2 2.759(3) .
K3 O3 2.921(2) .
K3 C13 2.948(3) .
K3 C15 3.073(3) .
K3 C2 3.223(3) .
K3 N3 3.276(3) .
K3 N4 3.339(3) .
K3 K1 4.2352(10) 1_655
K4 O3 2.669(2) .
K4 O2 2.747(2) .
K4 O4 2.828(3) 1_655
K4 O1 2.842(3) 1_655
K4 O6 2.874(3) .
K4 O5 2.967(3) .
K4 C26 3.024(3) .
K4 C25 3.071(3) .
K4 C2 3.324(3) .
K4 K1 3.8971(9) 1_655
K4 K2 3.9207(10) 1_655
N1 C3 1.365(4) .
N1 C6 1.393(4) .
N1 C4 1.446(5) .
N2 C3 1.377(4) .
N2 C7 1.379(5) .
N2 C5 1.449(5) .
N3 C15 1.373(4) .
N3 C18 1.380(5) .
N3 C16 1.452(5) .
N4 C15 1.365(4) .
N4 C19 1.390(4) .
N4 C17 1.454(4) .
N5 C27 1.366(4) .
N5 C30 1.394(4) .
N5 C28 1.445(5) .
N6 C27 1.367(4) .
N6 C31 1.378(4) .
N6 C29 1.458(4) .
N7 C39 1.369(4) .
N7 C42 1.387(5) .
N7 C40 1.450(5) .
N8 C39 1.370(4) .
N8 C43 1.385(5) .
N8 C41 1.443(5) .
O1 C1 1.202(4) .
O1 K4 2.842(3) 1_455
O2 C2 1.226(4) .
O2 K1 2.660(2) 1_655
O3 C13 1.216(4) .
O4 C14 1.201(4) .
O4 K4 2.828(3) 1_455
O5 C25 1.203(4) .
O6 C26 1.207(4) .
O6 K2 2.657(3) 1_655
O7 C37 1.198(4) .
O7 K3 2.593(2) 1_455
O8 C38 1.204(4) .
O9 C49 1.422(6) .
O9 C52 1.428(6) .
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 1.324(6) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.400(4) .
C8 C12 1.425(5) .
C8 H8 1.0000 .
C9 C10 1.407(5) .
C9 H9 1.0000 .
C10 C11 1.417(5) .
C10 H10 1.0000 .
C11 C12 1.410(5) .
C11 H11 1.0000 .
C12 H12 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.320(5) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C24 1.414(6) .
C20 C21 1.420(7) .
C20 H20 1.0000 .
C21 C22 1.412(7) .
C21 H21 1.0000 .
C22 C23 1.366(6) .
C22 H22 1.0000 .
C23 C24 1.415(6) .
C23 H23 1.0000 .
C24 H24 1.0000 .
C26 K2 3.197(3) 1_655
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 C31 1.329(5) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C36 1.390(5) .
C32 C33 1.426(5) .
C32 H32 1.0000 .
C33 C34 1.404(5) .
C33 H33 1.0000 .
C34 C35 1.397(6) .
C34 H34 1.0000 .
C35 C36 1.395(6) .
C35 H35 1.0000 .
C36 H36 1.0000 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.329(6) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.406(5) .
C44 C48 1.411(5) .
C44 H44 1.0000 .
C45 C46 1.422(5) .
C45 H45 1.0000 .
C46 C47 1.399(5) .
C46 H46 1.0000 .
C47 C48 1.420(5) .
C47 H47 1.0000 .
C48 H48 1.0000 .
C49 C50 1.444(9) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.459(9) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.523(8) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
O1S C4S 1.426(5) .
O1S C1S 1.431(5) .
C1S C2S 1.437(8) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C3S 1.514(8) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.508(7) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
O2S C5S 1.290(10) .
O2S C8S 1.454(9) .
C5S C6S 1.446(10) .
C5S H5S1 0.9900 .
C5S H5S2 0.9900 .
C6S C7S 1.604(15) .
C6S H6S1 0.9900 .
C6S H6S2 0.9900 .
C7S C8S 1.299(11) .
C7S H7S1 0.9900 .
C7S H7S2 0.9900 .
C8S H8S1 0.9900 .
C8S H8S2 0.9900 .
