#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:13:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179682 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/04/7000493.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_7000493
loop_
_publ_author_name
'Redshaw, Carl'
'Homden, Damien'
'Hughes, David L.'
'Wright, Joseph A.'
'Elsegood, Mark R. J.'
_publ_section_title
;
 New structural motifs in chromium(iii) calix[4 and 6]arene chemistry
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1231
_journal_page_last               1242
_journal_paper_doi               10.1039/b813313a
_journal_year                    2009
_chemical_formula_moiety
'C98 H120 Cr2 K N5 O16, C100 H123 Cr2 K N6, C2 H3 N'
_chemical_formula_sum            'C200 H246 Cr4 K2 N12 O16'
_chemical_formula_weight         3360.29
_chemical_name_common            'Compound 2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.3503(16)
_cell_angle_beta                 98.4355(17)
_cell_angle_gamma                94.8829(17)
_cell_formula_units_Z            2
_cell_length_a                   17.1144(15)
_cell_length_b                   23.373(2)
_cell_length_c                   24.339(2)
_cell_measurement_reflns_used    13091
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.14
_cell_volume                     9339.1(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_av_sigmaI/netI    0.2194
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54754
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS v2.01; Sheldrick, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2277
_refine_ls_number_reflns         24403
_refine_ls_number_restraints     912
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1268P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2665
_reflns_number_gt                10448
_reflns_number_total             24403
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b813313a.txt
_cod_data_source_block           2
_cod_original_cell_volume        9339.2(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000493
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.02248(8) 0.23805(6) 0.29127(6) 0.0276(4) Uani 1 1 d . . .
Cr2 Cr 0.16892(8) 0.27329(6) 0.38645(6) 0.0266(4) Uani 1 1 d . . .
O1 O 0.0548(3) 0.2791(2) 0.3747(2) 0.0253(14) Uani 1 1 d . . .
O2 O 0.0591(3) 0.3203(2) 0.2806(2) 0.0304(15) Uani 1 1 d . . .
O3 O -0.0015(3) 0.2061(3) 0.2094(2) 0.0313(15) Uani 1 1 d . . .
O4 O -0.0082(3) 0.1641(2) 0.3078(2) 0.0253(14) Uani 1 1 d . . .
O5 O 0.1358(3) 0.2278(2) 0.3032(2) 0.0277(15) Uani 1 1 d . . .
O6 O 0.1847(3) 0.3444(2) 0.3500(2) 0.0272(14) Uani 1 1 d U . .
O7 O 0.1965(3) 0.3224(2) 0.4623(2) 0.0271(15) Uani 1 1 d . . .
O8 O 0.1508(3) 0.2025(2) 0.4137(2) 0.0238(14) Uani 1 1 d . . .
C1 C 0.0015(5) 0.3029(4) 0.4088(3) 0.021(2) Uani 1 1 d . . .
C2 C -0.0456(5) 0.2658(4) 0.4321(3) 0.023(2) Uani 1 1 d . . .
C3 C -0.1001(5) 0.2894(4) 0.4634(3) 0.024(2) Uani 1 1 d U . .
H3 H -0.1321 0.2639 0.4790 0.029 Uiso 1 1 calc R . .
C4 C -0.1112(5) 0.3498(4) 0.4739(4) 0.031(2) Uani 1 1 d . . .
C5 C -0.0648(5) 0.3842(4) 0.4479(4) 0.032(2) Uani 1 1 d . . .
H5 H -0.0714 0.4248 0.4532 0.039 Uiso 1 1 calc R . .
C6 C -0.0094(5) 0.3629(4) 0.4147(4) 0.031(2) Uani 1 1 d . . .
C7 C -0.1718(6) 0.3758(4) 0.5096(4) 0.043(2) Uani 1 1 d DU . .
C8 C -0.2530(6) 0.3668(7) 0.4714(5) 0.123(5) Uani 1 1 d DU . .
H8A H -0.2915 0.3857 0.4932 0.185 Uiso 1 1 calc R . .
H8B H -0.2709 0.3245 0.4577 0.185 Uiso 1 1 calc R . .
H8C H -0.2489 0.3846 0.4387 0.185 Uiso 1 1 calc R . .
C9 C -0.1510(8) 0.4402(5) 0.5346(6) 0.096(4) Uani 1 1 d DU . .
H9A H -0.1000 0.4471 0.5606 0.145 Uiso 1 1 calc R . .
H9B H -0.1926 0.4550 0.5556 0.145 Uiso 1 1 calc R . .
H9C H -0.1468 0.4609 0.5039 0.145 Uiso 1 1 calc R . .
C10 C -0.1790(8) 0.3457(5) 0.5587(5) 0.087(4) Uani 1 1 d DU . .
H10A H -0.1278 0.3523 0.5844 0.131 Uiso 1 1 calc R . .
H10B H -0.1943 0.3033 0.5435 0.131 Uiso 1 1 calc R . .
H10C H -0.2197 0.3622 0.5798 0.131 Uiso 1 1 calc R . .
C11 C 0.0367(5) 0.4036(4) 0.3866(4) 0.030(2) Uani 1 1 d . . .
H11A H 0.0905 0.3914 0.3849 0.036 Uiso 1 1 calc R . .
H11B H 0.0431 0.4443 0.4103 0.036 Uiso 1 1 calc R . .
C12 C 0.0070(5) 0.3625(4) 0.2770(4) 0.032(2) Uani 1 1 d . . .
C13 C -0.0048(5) 0.4034(4) 0.3249(4) 0.029(2) Uani 1 1 d . . .
C14 C -0.0553(5) 0.4450(4) 0.3182(4) 0.037(2) Uani 1 1 d . . .
H14 H -0.0626 0.4732 0.3509 0.044 Uiso 1 1 calc R . .
C15 C -0.0969(5) 0.4470(4) 0.2639(5) 0.044(3) Uani 1 1 d . A .
C16 C -0.0867(5) 0.4033(4) 0.2181(4) 0.040(3) Uani 1 1 d . . .
H16 H -0.1163 0.4027 0.1818 0.048 Uiso 1 1 calc R . .
C17 C -0.0354(5) 0.3600(4) 0.2217(4) 0.033(2) Uani 1 1 d U . .
C18 C -0.1477(7) 0.4951(5) 0.2542(5) 0.066(3) Uani 1 1 d DU . .
C19 C -0.2351(7) 0.4717(6) 0.2396(8) 0.072(5) Uani 0.736(14) 1 d PDU A 1
H19A H -0.2663 0.5037 0.2334 0.108 Uiso 0.736(14) 1 calc PR A 1
H19B H -0.2512 0.4561 0.2711 0.108 Uiso 0.736(14) 1 calc PR A 1
H19C H -0.2445 0.4401 0.2048 0.108 Uiso 0.736(14) 1 calc PR A 1
C20 C -0.1249(12) 0.5520(6) 0.2985(7) 0.057(5) Uani 0.736(14) 1 d PDU A 1
H20A H -0.1599 0.5810 0.2895 0.085 Uiso 0.736(14) 1 calc PR A 1
H20B H -0.0696 0.5671 0.2987 0.085 Uiso 0.736(14) 1 calc PR A 1
H20C H -0.1303 0.5451 0.3362 0.085 Uiso 0.736(14) 1 calc PR A 1
C21 C -0.1332(10) 0.5116(7) 0.1949(6) 0.070(4) Uani 0.736(14) 1 d PDU A 1
H21A H -0.1657 0.5426 0.1875 0.105 Uiso 0.736(14) 1 calc PR A 1
H21B H -0.1482 0.4765 0.1635 0.105 Uiso 0.736(14) 1 calc PR A 1
H21C H -0.0768 0.5257 0.1977 0.105 Uiso 0.736(14) 1 calc PR A 1
C19X C -0.216(2) 0.4825(18) 0.2912(17) 0.071(8) Uani 0.264(14) 1 d PDU A 2
H19D H -0.2553 0.5099 0.2880 0.106 Uiso 0.264(14) 1 calc PR A 2
H19E H -0.1911 0.4881 0.3313 0.106 Uiso 0.264(14) 1 calc PR A 2
H19F H -0.2412 0.4418 0.2768 0.106 Uiso 0.264(14) 1 calc PR A 2
C20X C -0.106(4) 0.5556(16) 0.2852(17) 0.055(10) Uani 0.264(14) 1 d PDU A 2
H20D H -0.1408 0.5855 0.2778 0.083 Uiso 0.264(14) 1 calc PR A 2
H20E H -0.0563 0.5628 0.2716 0.083 Uiso 0.264(14) 1 calc PR A 2
H20F H -0.0957 0.5577 0.3263 0.083 Uiso 0.264(14) 1 calc PR A 2
C21X C -0.206(2) 0.495(2) 0.1990(12) 0.075(8) Uani 0.264(14) 1 d PDU A 2
H21D H -0.2339 0.5301 0.2051 0.112 Uiso 0.264(14) 1 calc PR A 2
H21E H -0.2452 0.4595 0.1895 0.112 Uiso 0.264(14) 1 calc PR A 2
H21F H -0.1764 0.4948 0.1675 0.112 Uiso 0.264(14) 1 calc PR A 2
C22 C -0.0337(5) 0.3103(4) 0.1712(4) 0.035(2) Uani 1 1 d U . .
H22A H -0.0407 0.3257 0.1361 0.042 Uiso 1 1 calc R . .
H22B H 0.0193 0.2961 0.1753 0.042 Uiso 1 1 calc R . .
C23 C -0.0776(5) 0.2078(4) 0.1858(3) 0.030(2) Uani 1 1 d . . .
C24 C -0.0957(5) 0.2598(4) 0.1644(3) 0.028(2) Uani 1 1 d U . .
C25 C -0.1742(5) 0.2630(4) 0.1442(4) 0.032(2) Uani 1 1 d . . .
H25 H -0.1857 0.2970 0.1305 0.038 Uiso 1 1 calc R . .
C26 C -0.2376(5) 0.2218(4) 0.1417(4) 0.031(2) Uani 1 1 d . B .
C27 C -0.2171(5) 0.1706(4) 0.1625(3) 0.029(2) Uani 1 1 d . . .
H27 H -0.2577 0.1400 0.1619 0.035 Uiso 1 1 calc R . .
C28 C -0.1384(5) 0.1657(4) 0.1835(3) 0.026(2) Uani 1 1 d . . .
C29 C -0.3248(6) 0.2274(4) 0.1246(4) 0.045(2) Uani 1 1 d DU . .
C30 C -0.3610(10) 0.2552(12) 0.1748(6) 0.103(7) Uani 0.729(15) 1 d PDU B 1
H30A H -0.4172 0.2581 0.1622 0.155 Uiso 0.729(15) 1 calc PR B 1
H30B H -0.3329 0.2947 0.1921 0.155 Uiso 0.729(15) 1 calc PR B 1
H30C H -0.3564 0.2309 0.2031 0.155 Uiso 0.729(15) 1 calc PR B 1
C31 C -0.3351(8) 0.2645(8) 0.0792(8) 0.075(5) Uani 0.729(15) 1 d PDU B 1
H31A H -0.3917 0.2680 0.0686 0.112 Uiso 0.729(15) 1 calc PR B 1
H31B H -0.3145 0.2451 0.0454 0.112 Uiso 0.729(15) 1 calc PR B 1
H31C H -0.3056 0.3038 0.0948 0.112 Uiso 0.729(15) 1 calc PR B 1
C32 C -0.3757(9) 0.1688(6) 0.0966(9) 0.081(6) Uani 0.729(15) 1 d PDU B 1
H32A H -0.4307 0.1759 0.0852 0.122 Uiso 0.729(15) 1 calc PR B 1
H32B H -0.3743 0.1433 0.1238 0.122 Uiso 0.729(15) 1 calc PR B 1
H32C H -0.3548 0.1495 0.0629 0.122 Uiso 0.729(15) 1 calc PR B 1
C30X C -0.381(2) 0.208(2) 0.1608(18) 0.083(11) Uiso 0.271(15) 1 d PDU B 2
H30D H -0.4360 0.2121 0.1449 0.124 Uiso 0.271(15) 1 calc PR B 2
H30E H -0.3676 0.2318 0.1999 0.124 Uiso 0.271(15) 1 calc PR B 2
H30F H -0.3776 0.1661 0.1612 0.124 Uiso 0.271(15) 1 calc PR B 2
C31X C -0.334(3) 0.2934(10) 0.127(2) 0.074(12) Uiso 0.271(15) 1 d PDU B 2
H31D H -0.3908 0.2976 0.1160 0.111 Uiso 0.271(15) 1 calc PR B 2
H31E H -0.3039 0.3073 0.1000 0.111 Uiso 0.271(15) 1 calc PR B 2
H31F H -0.3146 0.3170 0.1655 0.111 Uiso 0.271(15) 1 calc PR B 2
C32X C -0.351(3) 0.192(2) 0.0645(11) 0.083(11) Uiso 0.271(15) 1 d PDU B 2
H32D H -0.4071 0.1952 0.0522 0.125 Uiso 0.271(15) 1 calc PR B 2
H32E H -0.3429 0.1510 0.0625 0.125 Uiso 0.271(15) 1 calc PR B 2
H32F H -0.3191 0.2081 0.0394 0.125 Uiso 0.271(15) 1 calc PR B 2
C33 C -0.1228(5) 0.1114(4) 0.2091(4) 0.033(2) Uani 1 1 d . . .
H33A H -0.1561 0.0758 0.1845 0.039 Uiso 1 1 calc R . .
H33B H -0.0663 0.1048 0.2099 0.039 Uiso 1 1 calc R . .
C34 C -0.0829(5) 0.1501(3) 0.3160(4) 0.022(2) Uani 1 1 d U . .
C35 C -0.1422(5) 0.1209(4) 0.2700(4) 0.024(2) Uani 1 1 d U . .
C36 C -0.2183(5) 0.1054(4) 0.2792(4) 0.029(2) Uani 1 1 d . . .
H36 H -0.2576 0.0858 0.2474 0.034 Uiso 1 1 calc R . .
C37 C -0.2395(5) 0.1175(4) 0.3335(4) 0.029(2) Uani 1 1 d . . .
C38 C -0.1782(6) 0.1472(4) 0.3787(4) 0.030(2) Uani 1 1 d . . .
H38 H -0.1906 0.1564 0.4161 0.036 Uiso 1 1 calc R . .
C39 C -0.1018(5) 0.1636(4) 0.3718(4) 0.024(2) Uani 1 1 d . . .
C40 C -0.3223(6) 0.1007(4) 0.3439(4) 0.041(3) Uani 1 1 d . . .
C41 C -0.3579(6) 0.1570(5) 0.3711(5) 0.070(4) Uani 1 1 d . . .
H41A H -0.3224 0.1781 0.4062 0.104 Uiso 1 1 calc R . .
H41B H -0.4102 0.1456 0.3800 0.104 Uiso 1 1 calc R . .
H41C H -0.3635 0.1827 0.3442 0.104 Uiso 1 1 calc R . .
C42 C -0.3805(6) 0.0679(5) 0.2921(4) 0.058(3) Uani 1 1 d . . .
H42A H -0.3836 0.0912 0.2630 0.087 Uiso 1 1 calc R . .
H42B H -0.4331 0.0614 0.3027 0.087 Uiso 1 1 calc R . .
H42C H -0.3627 0.0298 0.2769 0.087 Uiso 1 1 calc R . .
C43 C -0.3187(6) 0.0606(5) 0.3887(4) 0.061(3) Uani 1 1 d . . .
H43A H -0.2983 0.0237 0.3730 0.092 Uiso 1 1 calc R . .
H43B H -0.3723 0.0517 0.3969 0.092 Uiso 1 1 calc R . .
H43C H -0.2834 0.0815 0.4240 0.092 Uiso 1 1 calc R . .
C44 C -0.0394(5) 0.1990(3) 0.4211(3) 0.023(2) Uani 1 1 d U . .
H44A H 0.0142 0.1918 0.4126 0.027 Uiso 1 1 calc R . .
H44B H -0.0458 0.1853 0.4561 0.027 Uiso 1 1 calc R . .
C45 C 0.1891(5) 0.1990(4) 0.2733(3) 0.023(2) Uani 1 1 d . . .
C46 C 0.2043(5) 0.1417(4) 0.2776(3) 0.022(2) Uani 1 1 d U . .
C47 C 0.2571(5) 0.1150(4) 0.2468(4) 0.032(2) Uani 1 1 d . . .
H47 H 0.2660 0.0760 0.2495 0.038 Uiso 1 1 calc R . .
C48 C 0.2989(5) 0.1415(4) 0.2116(4) 0.036(2) Uani 1 1 d . C .
C49 C 0.2837(5) 0.1997(4) 0.2094(4) 0.035(2) Uani 1 1 d . . .
H49 H 0.3114 0.2196 0.1865 0.042 Uiso 1 1 calc R . .
C50 C 0.2304(5) 0.2286(4) 0.2390(3) 0.025(2) Uani 1 1 d U . .
C51 C 0.3574(6) 0.1110(4) 0.1777(4) 0.053(3) Uani 1 1 d DU . .
C52 C 0.3318(12) 0.1059(10) 0.1156(6) 0.078(6) Uani 0.628(12) 1 d PDU C 1
H52A H 0.3208 0.1445 0.1090 0.117 Uiso 0.628(12) 1 calc PR C 1
H52B H 0.2835 0.0777 0.1019 0.117 Uiso 0.628(12) 1 calc PR C 1
H52C H 0.3742 0.0920 0.0950 0.117 Uiso 0.628(12) 1 calc PR C 1
C53 C 0.4387(10) 0.1523(8) 0.1951(9) 0.075(5) Uani 0.628(12) 1 d PDU C 1
H53A H 0.4586 0.1566 0.2359 0.113 Uiso 0.628(12) 1 calc PR C 1
H53B H 0.4307 0.1911 0.1877 0.113 Uiso 0.628(12) 1 calc PR C 1
H53C H 0.4775 0.1349 0.1728 0.113 Uiso 0.628(12) 1 calc PR C 1
C54 C 0.3752(12) 0.0536(7) 0.1919(9) 0.063(5) Uani 0.628(12) 1 d PDU C 1
H54A H 0.3912 0.0595 0.2332 0.094 Uiso 0.628(12) 1 calc PR C 1
H54B H 0.4186 0.0390 0.1727 0.094 Uiso 0.628(12) 1 calc PR C 1
H54C H 0.3276 0.0246 0.1789 0.094 Uiso 0.628(12) 1 calc PR C 1
C52X C 0.395(2) 0.1441(12) 0.1399(14) 0.074(8) Uani 0.372(12) 1 d PDU C 2
H52D H 0.4317 0.1200 0.1204 0.111 Uiso 0.372(12) 1 calc PR C 2
H52E H 0.4251 0.1812 0.1631 0.111 Uiso 0.372(12) 1 calc PR C 2
H52F H 0.3539 0.1527 0.1115 0.111 Uiso 0.372(12) 1 calc PR C 2
C53X C 0.4217(16) 0.0868(14) 0.2142(12) 0.065(8) Uani 0.372(12) 1 d PDU C 2
H53D H 0.3967 0.0643 0.2380 0.098 Uiso 0.372(12) 1 calc PR C 2
H53E H 0.4589 0.1196 0.2387 0.098 Uiso 0.372(12) 1 calc PR C 2
H53F H 0.4506 0.0609 0.1892 0.098 Uiso 0.372(12) 1 calc PR C 2
C54X C 0.3083(14) 0.0555(10) 0.1353(11) 0.065(7) Uani 0.372(12) 1 d PDU C 2
H54D H 0.2810 0.0313 0.1567 0.097 Uiso 0.372(12) 1 calc PR C 2
H54E H 0.3443 0.0322 0.1145 0.097 Uiso 0.372(12) 1 calc PR C 2
H54F H 0.2690 0.0680 0.1082 0.097 Uiso 0.372(12) 1 calc PR C 2
C55 C 0.2240(5) 0.2933(4) 0.2388(4) 0.0274(19) Uani 1 1 d U . .
H55A H 0.2341 0.3003 0.2016 0.033 Uiso 1 1 calc R . .
H55B H 0.1691 0.3017 0.2427 0.033 Uiso 1 1 calc R . .
C56 C 0.2596(5) 0.3596(4) 0.3399(4) 0.0255(18) Uani 1 1 d U . .
C57 C 0.2824(5) 0.3355(4) 0.2866(4) 0.0252(17) Uani 1 1 d U . .
C58 C 0.3610(5) 0.3467(4) 0.2805(4) 0.0267(18) Uani 1 1 d U . .
H58 H 0.3760 0.3298 0.2451 0.032 Uiso 1 1 calc R . .
C59 C 0.4196(5) 0.3814(4) 0.3236(4) 0.030(2) Uani 1 1 d U D .
C60 C 0.3935(5) 0.4059(4) 0.3751(4) 0.029(2) Uani 1 1 d . . .
H60 H 0.4310 0.4305 0.4053 0.034 Uiso 1 1 calc R . .
C61 C 0.3162(5) 0.3958(4) 0.3835(4) 0.0259(19) Uani 1 1 d U . .
C62 C 0.5067(5) 0.3926(5) 0.3185(4) 0.043(2) Uani 1 1 d DU . .
C63 C 0.5224(8) 0.3692(8) 0.2582(5) 0.070(5) Uani 0.792(15) 1 d PDU D 1
H63A H 0.5793 0.3775 0.2573 0.105 Uiso 0.792(15) 1 calc PR D 1
H63B H 0.4917 0.3886 0.2318 0.105 Uiso 0.792(15) 1 calc PR D 1
H63C H 0.5065 0.3265 0.2467 0.105 Uiso 0.792(15) 1 calc PR D 1
C64 C 0.5362(8) 0.4597(6) 0.3369(8) 0.069(5) Uani 0.792(15) 1 d PDU D 1
H64A H 0.5923 0.4662 0.3330 0.104 Uiso 0.792(15) 1 calc PR D 1
H64B H 0.5306 0.4747 0.3767 0.104 Uiso 0.792(15) 1 calc PR D 1
H64C H 0.5044 0.4806 0.3125 0.104 Uiso 0.792(15) 1 calc PR D 1
C65 C 0.5583(8) 0.3620(8) 0.3571(7) 0.077(5) Uani 0.792(15) 1 d PDU D 1
H65A H 0.6141 0.3695 0.3529 0.115 Uiso 0.792(15) 1 calc PR D 1
H65B H 0.5413 0.3194 0.3462 0.115 Uiso 0.792(15) 1 calc PR D 1
H65C H 0.5527 0.3773 0.3969 0.115 Uiso 0.792(15) 1 calc PR D 1
C63X C 0.527(3) 0.3361(15) 0.282(2) 0.068(11) Uani 0.208(15) 1 d PDU D 2
H63D H 0.5828 0.3415 0.2774 0.103 Uiso 0.208(15) 1 calc PR D 2
H63E H 0.4926 0.3268 0.2450 0.103 Uiso 0.208(15) 1 calc PR D 2
H63F H 0.5189 0.3037 0.3015 0.103 Uiso 0.208(15) 1 calc PR D 2
C64X C 0.509(3) 0.4432(19) 0.287(2) 0.060(10) Uani 0.208(15) 1 d PDU D 2
H64D H 0.5639 0.4536 0.2818 0.090 Uiso 0.208(15) 1 calc PR D 2
H64E H 0.4903 0.4777 0.3094 0.090 Uiso 0.208(15) 1 calc PR D 2
H64F H 0.4748 0.4305 0.2495 0.090 Uiso 0.208(15) 1 calc PR D 2
C65X C 0.569(3) 0.410(3) 0.3724(15) 0.069(11) Uani 0.208(15) 1 d PDU D 2
H65D H 0.6220 0.4167 0.3619 0.104 Uiso 0.208(15) 1 calc PR D 2
H65E H 0.5684 0.3787 0.3932 0.104 Uiso 0.208(15) 1 calc PR D 2
H65F H 0.5578 0.4467 0.3966 0.104 Uiso 0.208(15) 1 calc PR D 2
C66 C 0.2956(5) 0.4190(4) 0.4429(4) 0.031(2) Uani 1 1 d . . .
H66A H 0.3209 0.4602 0.4583 0.037 Uiso 1 1 calc R . .
H66B H 0.2373 0.4190 0.4399 0.037 Uiso 1 1 calc R . .
C67 C 0.2734(5) 0.3328(4) 0.4874(4) 0.028(2) Uani 1 1 d . . .
C68 C 0.3248(5) 0.3805(4) 0.4834(4) 0.025(2) Uani 1 1 d . . .
C69 C 0.4035(5) 0.3898(4) 0.5105(4) 0.032(2) Uani 1 1 d . . .
H69 H 0.4370 0.4228 0.5067 0.038 Uiso 1 1 calc R . .
C70 C 0.4354(5) 0.3520(4) 0.5435(3) 0.029(2) Uani 1 1 d . . .
C71 C 0.3829(5) 0.3039(4) 0.5455(4) 0.033(2) Uani 1 1 d . . .
H71 H 0.4034 0.2764 0.5659 0.039 Uiso 1 1 calc R . .
C72 C 0.3035(5) 0.2925(4) 0.5206(4) 0.028(2) Uani 1 1 d . . .
C73 C 0.5231(6) 0.3589(4) 0.5704(4) 0.042(3) Uani 1 1 d . . .
C74 C 0.5630(7) 0.3071(5) 0.5409(6) 0.084(4) Uani 1 1 d . . .
H74A H 0.5371 0.2700 0.5461 0.126 Uiso 1 1 calc R . .
H74B H 0.6194 0.3121 0.5577 0.126 Uiso 1 1 calc R . .
H74C H 0.5578 0.3061 0.5001 0.126 Uiso 1 1 calc R . .
C75 C 0.5310(7) 0.3599(6) 0.6335(5) 0.090(5) Uani 1 1 d . . .
H75A H 0.5087 0.3944 0.6529 0.136 Uiso 1 1 calc R . .
H75B H 0.5873 0.3621 0.6498 0.136 Uiso 1 1 calc R . .
H75C H 0.5021 0.3238 0.6384 0.136 Uiso 1 1 calc R . .
C76 C 0.5703(6) 0.4152(5) 0.5656(4) 0.055(3) Uani 1 1 d . . .
H76A H 0.5666 0.4163 0.5253 0.082 Uiso 1 1 calc R . .
H76B H 0.6261 0.4161 0.5825 0.082 Uiso 1 1 calc R . .
H76C H 0.5485 0.4494 0.5860 0.082 Uiso 1 1 calc R . .
C77 C 0.2546(5) 0.2361(4) 0.5218(3) 0.026(2) Uani 1 1 d . . .
H77A H 0.1978 0.2424 0.5177 0.031 Uiso 1 1 calc R . .
H77B H 0.2699 0.2267 0.5594 0.031 Uiso 1 1 calc R . .
C78 C 0.2108(5) 0.1698(4) 0.4215(4) 0.023(2) Uani 1 1 d . . .
C79 C 0.2649(5) 0.1835(4) 0.4747(3) 0.026(2) Uani 1 1 d U . .
C80 C 0.3286(5) 0.1518(4) 0.4805(4) 0.028(2) Uani 1 1 d U . .
H80 H 0.3648 0.1614 0.5156 0.034 Uiso 1 1 calc R . .
C81 C 0.3424(5) 0.1058(4) 0.4367(4) 0.026(2) Uani 1 1 d U . .
C82 C 0.2869(5) 0.0916(4) 0.3854(4) 0.027(2) Uani 1 1 d . . .
H82 H 0.2936 0.0595 0.3557 0.032 Uiso 1 1 calc R . .
C83 C 0.2226(5) 0.1234(4) 0.3773(4) 0.024(2) Uani 1 1 d . . .
C84 C 0.4129(5) 0.0706(4) 0.4466(4) 0.035(2) Uani 1 1 d . . .
C85 C 0.3916(6) 0.0294(4) 0.4860(4) 0.051(3) Uani 1 1 d . . .
H85A H 0.3850 0.0533 0.5230 0.077 Uiso 1 1 calc R . .
H85B H 0.4345 0.0049 0.4917 0.077 Uiso 1 1 calc R . .
H85C H 0.3419 0.0039 0.4682 0.077 Uiso 1 1 calc R . .
C86 C 0.4291(6) 0.0325(4) 0.3902(4) 0.051(3) Uani 1 1 d . . .
H86A H 0.3822 0.0040 0.3722 0.077 Uiso 1 1 calc R . .
H86B H 0.4749 0.0113 0.3983 0.077 Uiso 1 1 calc R . .
H86C H 0.4405 0.0579 0.3645 0.077 Uiso 1 1 calc R . .
C87 C 0.4887(5) 0.1110(4) 0.4750(4) 0.043(3) Uani 1 1 d . . .
H87A H 0.5035 0.1358 0.4496 0.064 Uiso 1 1 calc R . .
H87B H 0.5315 0.0872 0.4831 0.064 Uiso 1 1 calc R . .
H87C H 0.4799 0.1360 0.5108 0.064 Uiso 1 1 calc R . .
C88 C 0.1677(5) 0.1116(4) 0.3201(3) 0.027(2) Uani 1 1 d . . .
H88A H 0.1163 0.1265 0.3258 0.032 Uiso 1 1 calc R . .
H88B H 0.1570 0.0685 0.3040 0.032 Uiso 1 1 calc R . .
N1 N -0.0902(4) 0.2646(3) 0.2957(3) 0.0266(18) Uani 1 1 d U . .
C89 C -0.1478(5) 0.2819(4) 0.3038(4) 0.029(2) Uani 1 1 d . . .
C90 C -0.2191(6) 0.3074(6) 0.3156(5) 0.078(4) Uani 1 1 d . . .
H90A H -0.2052 0.3426 0.3469 0.117 Uiso 1 1 calc R . .
H90B H -0.2552 0.2785 0.3265 0.117 Uiso 1 1 calc R . .
H90C H -0.2454 0.3183 0.2814 0.117 Uiso 1 1 calc R . .
N2 N 0.2855(4) 0.2587(3) 0.3815(3) 0.0267(18) Uani 1 1 d U . .
C91 C 0.3475(5) 0.2463(4) 0.3774(4) 0.030(2) Uani 1 1 d U . .
C92 C 0.4259(6) 0.2268(5) 0.3714(5) 0.068(4) Uani 1 1 d U . .
H92A H 0.4227 0.1841 0.3682 0.102 Uiso 1 1 calc R . .
H92B H 0.4649 0.2472 0.4049 0.102 Uiso 1 1 calc R . .
H92C H 0.4422 0.2361 0.3370 0.102 Uiso 1 1 calc R . .
K1 K 0.09314(13) 0.13952(10) 0.14639(9) 0.0468(6) Uani 1 1 d . . .
N3 N 0.0881(10) 0.0263(7) 0.1709(8) 0.161(8) Uani 1 1 d . . .
C93 C 0.0422(11) 0.0139(6) 0.2037(8) 0.102(6) Uani 1 1 d . . .
C94 C -0.0151(7) -0.0037(5) 0.2429(6) 0.087(5) Uani 1 1 d . . .
H94A H -0.0395 0.0309 0.2596 0.130 Uiso 1 1 calc R . .
H94B H 0.0148 -0.0183 0.2734 0.130 Uiso 1 1 calc R . .
H94C H -0.0568 -0.0346 0.2203 0.130 Uiso 1 1 calc R . .
N4 N 0.1243(11) 0.0677(7) 0.0374(6) 0.150(7) Uani 1 1 d . . .
C95 C 0.0825(15) 0.0655(8) -0.0088(10) 0.155(9) Uani 1 1 d . . .
C96 C 0.0237(11) 0.0620(8) -0.0725(8) 0.158(8) Uani 1 1 d . . .
H96A H -0.0203 0.0303 -0.0791 0.237 Uiso 1 1 calc R . .
H96B H 0.0553 0.0541 -0.1032 0.237 Uiso 1 1 calc R . .
H96C H 0.0023 0.0997 -0.0718 0.237 Uiso 1 1 calc R . .
N5 N -0.0469(9) 0.0821(8) 0.0745(7) 0.171(6) Uani 1 1 d U . .
C97 C -0.0971(11) 0.0883(8) 0.0436(10) 0.138(6) Uani 1 1 d U . .
C98 C -0.1624(10) 0.0936(10) 0.0052(10) 0.211(10) Uani 1 1 d U . .
H98A H -0.2101 0.0730 0.0133 0.316 Uiso 1 1 calc R . .
H98B H -0.1545 0.0762 -0.0337 0.316 Uiso 1 1 calc R . .
H98C H -0.1688 0.1355 0.0087 0.316 Uiso 1 1 calc R . .
N6 N 0.1234(6) 0.2334(5) 0.0949(4) 0.073(3) Uani 1 1 d . . .
C99 C 0.1219(6) 0.2778(6) 0.0838(4) 0.050(3) Uani 1 1 d . . .
C100 C 0.1211(6) 0.3352(4) 0.0694(4) 0.050(3) Uani 1 1 d . . .
H10G H 0.1018 0.3628 0.0993 0.075 Uiso 1 1 calc R . .
H10H H 0.0858 0.3311 0.0328 0.075 Uiso 1 1 calc R . .
H10I H 0.1751 0.3503 0.0663 0.075 Uiso 1 1 calc R . .
Cr3 Cr 0.12716(8) 0.23086(6) 0.80585(6) 0.0265(4) Uani 1 1 d . . .
Cr4 Cr 0.00840(9) 0.28629(6) 0.87819(6) 0.0304(4) Uani 1 1 d . . .
O9 O 0.1198(3) 0.2740(2) 0.8865(2) 0.0275(15) Uani 1 1 d . . .
O10 O 0.1433(3) 0.3139(2) 0.7929(2) 0.0239(14) Uani 1 1 d U . .
O11 O 0.1307(3) 0.1942(2) 0.7262(2) 0.0259(14) Uani 1 1 d . . .
O12 O 0.1104(3) 0.1553(2) 0.8242(2) 0.0270(15) Uani 1 1 d . . .
O13 O 0.0133(3) 0.2389(2) 0.7977(2) 0.0269(15) Uani 1 1 d . . .
O14 O 0.0390(3) 0.3559(2) 0.8427(2) 0.0344(16) Uani 1 1 d . . .
O15 O 0.0132(4) 0.3381(2) 0.9507(2) 0.0326(16) Uani 1 1 d . . .
O16 O -0.0184(3) 0.2163(2) 0.9030(2) 0.0260(14) Uani 1 1 d . . .
C101 C 0.1840(5) 0.2863(4) 0.9300(3) 0.023(2) Uani 1 1 d . . .
C102 C 0.2040(5) 0.2436(4) 0.9614(4) 0.023(2) Uani 1 1 d U . .
C103 C 0.2701(5) 0.2587(4) 1.0046(3) 0.025(2) Uani 1 1 d U . .
H103 H 0.2840 0.2301 1.0256 0.030 Uiso 1 1 calc R . .
C104 C 0.3168(5) 0.3125(4) 1.0188(4) 0.032(2) Uani 1 1 d . . .
C105 C 0.2955(5) 0.3540(4) 0.9860(4) 0.032(2) Uani 1 1 d . . .
H105 H 0.3264 0.3915 0.9944 0.039 Uiso 1 1 calc R . .
C106 C 0.2307(5) 0.3411(4) 0.9420(3) 0.024(2) Uani 1 1 d . . .
C107 C 0.3870(6) 0.3314(4) 1.0685(4) 0.041(3) Uani 1 1 d . . .
C108 C 0.3651(7) 0.3808(5) 1.1141(4) 0.063(3) Uani 1 1 d . . .
H10J H 0.3560 0.4151 1.0980 0.095 Uiso 1 1 calc R . .
H10K H 0.4087 0.3919 1.1467 0.095 Uiso 1 1 calc R . .
H10L H 0.3166 0.3669 1.1267 0.095 Uiso 1 1 calc R . .
C109 C 0.4622(6) 0.3534(5) 1.0495(5) 0.071(4) Uani 1 1 d . . .
H10D H 0.4766 0.3221 1.0203 0.107 Uiso 1 1 calc R . .
H10E H 0.5056 0.3644 1.0824 0.107 Uiso 1 1 calc R . .
H10F H 0.4531 0.3879 1.0337 0.107 Uiso 1 1 calc R . .
C110 C 0.4047(6) 0.2793(4) 1.0965(4) 0.060(3) Uani 1 1 d . . .
H11C H 0.3567 0.2646 1.1093 0.091 Uiso 1 1 calc R . .
H11D H 0.4477 0.2929 1.1294 0.091 Uiso 1 1 calc R . .
H11E H 0.4209 0.2476 1.0687 0.091 Uiso 1 1 calc R . .
C111 C 0.2139(5) 0.3863(4) 0.9061(4) 0.031(2) Uani 1 1 d . . .
H11Y H 0.2314 0.4264 0.9303 0.037 Uiso 1 1 calc R . .
H11Z H 0.1558 0.3831 0.8931 0.037 Uiso 1 1 calc R . .
C112 C 0.2189(5) 0.3409(4) 0.8007(4) 0.0254(19) Uani 1 1 d U . .
C113 C 0.2559(5) 0.3782(4) 0.8534(4) 0.023(2) Uani 1 1 d U . .
C114 C 0.3335(6) 0.4035(4) 0.8594(4) 0.032(2) Uani 1 1 d . . .
H114 H 0.3585 0.4265 0.8958 0.038 Uiso 1 1 calc R . .
C115 C 0.3769(5) 0.3970(4) 0.8151(4) 0.032(2) Uani 1 1 d . . .
C116 C 0.3395(5) 0.3602(4) 0.7632(4) 0.029(2) Uani 1 1 d U . .
H116 H 0.3683 0.3536 0.7324 0.035 Uiso 1 1 calc R . .
C117 C 0.2626(5) 0.3330(4) 0.7548(4) 0.0264(19) Uani 1 1 d U . .
C118 C 0.4613(6) 0.4258(5) 0.8227(5) 0.052(3) Uani 1 1 d . . .
C119 C 0.4666(7) 0.4663(6) 0.7807(7) 0.113(6) Uani 1 1 d . . .
H11F H 0.4563 0.4424 0.7415 0.170 Uiso 1 1 calc R . .
H11G H 0.5199 0.4883 0.7887 0.170 Uiso 1 1 calc R . .
H11H H 0.4269 0.4940 0.7853 0.170 Uiso 1 1 calc R . .
C120 C 0.5197(7) 0.3809(6) 0.8113(6) 0.101(5) Uani 1 1 d . . .
H12G H 0.5192 0.3555 0.8385 0.151 Uiso 1 1 calc R . .
H12H H 0.5733 0.4016 0.8157 0.151 Uiso 1 1 calc R . .
H12C H 0.5042 0.3568 0.7723 0.151 Uiso 1 1 calc R . .
C121 C 0.4935(7) 0.4645(6) 0.8824(6) 0.102(5) Uani 1 1 d . . .
H12D H 0.4580 0.4945 0.8919 0.153 Uiso 1 1 calc R . .
H12E H 0.5468 0.4838 0.8829 0.153 Uiso 1 1 calc R . .
H12F H 0.4962 0.4399 0.9104 0.153 Uiso 1 1 calc R . .
C122 C 0.2278(5) 0.2892(4) 0.6994(3) 0.0291(18) Uani 1 1 d U . .
H12A H 0.2460 0.3031 0.6672 0.035 Uiso 1 1 calc R . .
H12B H 0.1690 0.2868 0.6936 0.035 Uiso 1 1 calc R . .
C123 C 0.2039(5) 0.1847(4) 0.7155(3) 0.0214(19) Uani 1 1 d U . .
C124 C 0.2529(5) 0.2273(4) 0.6996(3) 0.0248(19) Uani 1 1 d U . .
C125 C 0.3290(5) 0.2172(4) 0.6908(4) 0.031(2) Uani 1 1 d U . .
H125 H 0.3609 0.2470 0.6803 0.037 Uiso 1 1 calc R . .
C126 C 0.3619(5) 0.1650(4) 0.6965(3) 0.031(2) Uani 1 1 d . . .
C127 C 0.3109(5) 0.1231(4) 0.7126(3) 0.028(2) Uani 1 1 d . . .
H127 H 0.3305 0.0873 0.7173 0.034 Uiso 1 1 calc R . .
C128 C 0.2341(5) 0.1307(4) 0.7219(3) 0.027(2) Uani 1 1 d . . .
C129 C 0.4470(5) 0.1572(4) 0.6898(4) 0.032(2) Uani 1 1 d . . .
C130 C 0.5048(6) 0.2007(5) 0.7339(5) 0.056(3) Uani 1 1 d . . .
H13J H 0.4930 0.2408 0.7327 0.083 Uiso 1 1 calc R . .
H13K H 0.5589 0.1963 0.7263 0.083 Uiso 1 1 calc R . .
H13L H 0.5007 0.1938 0.7717 0.083 Uiso 1 1 calc R . .
C131 C 0.4677(6) 0.0945(4) 0.6912(5) 0.053(3) Uani 1 1 d . . .
H13D H 0.4619 0.0864 0.7284 0.079 Uiso 1 1 calc R . .
H13E H 0.5227 0.0916 0.6851 0.079 Uiso 1 1 calc R . .
H13F H 0.4316 0.0656 0.6610 0.079 Uiso 1 1 calc R . .
C132 C 0.4607(6) 0.1663(6) 0.6304(4) 0.069(4) Uani 1 1 d . . .
H13G H 0.4231 0.1383 0.6005 0.103 Uiso 1 1 calc R . .
H13H H 0.5152 0.1596 0.6255 0.103 Uiso 1 1 calc R . .
H13I H 0.4524 0.2067 0.6279 0.103 Uiso 1 1 calc R . .
C133 C 0.1876(5) 0.0838(4) 0.7436(3) 0.032(2) Uani 1 1 d . . .
H13A H 0.1980 0.0443 0.7238 0.038 Uiso 1 1 calc R . .
H13B H 0.1300 0.0864 0.7339 0.038 Uiso 1 1 calc R . .
C134 C 0.1705(5) 0.1280(4) 0.8452(4) 0.027(2) Uani 1 1 d . . .
C135 C 0.2098(5) 0.0907(4) 0.8082(4) 0.025(2) Uani 1 1 d . . .
C136 C 0.2703(5) 0.0614(4) 0.8311(4) 0.032(2) Uani 1 1 d . . .
H136 H 0.2960 0.0354 0.8060 0.038 Uiso 1 1 calc R . .
C137 C 0.2937(5) 0.0695(4) 0.8898(4) 0.031(2) Uani 1 1 d . . .
C138 C 0.2551(5) 0.1082(4) 0.9251(4) 0.030(2) Uani 1 1 d . . .
H138 H 0.2714 0.1147 0.9652 0.037 Uiso 1 1 calc R . .
C139 C 0.1947(5) 0.1376(4) 0.9053(3) 0.024(2) Uani 1 1 d . . .
C140 C 0.3586(6) 0.0371(4) 0.9171(4) 0.037(3) Uani 1 1 d . . .
C141 C 0.3193(6) -0.0049(5) 0.9489(4) 0.060(3) Uani 1 1 d . . .
H14J H 0.2896 0.0173 0.9760 0.090 Uiso 1 1 calc R . .
H14K H 0.3605 -0.0228 0.9695 0.090 Uiso 1 1 calc R . .
H14L H 0.2828 -0.0360 0.9213 0.090 Uiso 1 1 calc R . .
C142 C 0.4012(6) 0.0008(5) 0.8726(4) 0.055(3) Uani 1 1 d . . .
H14D H 0.3635 -0.0316 0.8478 0.082 Uiso 1 1 calc R . .
H14E H 0.4453 -0.0154 0.8922 0.082 Uiso 1 1 calc R . .
H14F H 0.4219 0.0263 0.8496 0.082 Uiso 1 1 calc R . .
C143 C 0.4218(5) 0.0814(4) 0.9590(4) 0.049(3) Uani 1 1 d . . .
H14G H 0.4431 0.1104 0.9397 0.073 Uiso 1 1 calc R . .
H14H H 0.4650 0.0607 0.9735 0.073 Uiso 1 1 calc R . .
H14I H 0.3981 0.1016 0.9910 0.073 Uiso 1 1 calc R . .
C144 C 0.1585(5) 0.1829(4) 0.9455(3) 0.028(2) Uani 1 1 d U . .
H14A H 0.1036 0.1854 0.9273 0.033 Uiso 1 1 calc R . .
H14B H 0.1549 0.1690 0.9808 0.033 Uiso 1 1 calc R . .
C145 C -0.0528(5) 0.2228(4) 0.7567(4) 0.028(2) Uani 1 1 d . . .
C146 C -0.1023(5) 0.1723(4) 0.7537(4) 0.027(2) Uani 1 1 d . . .
C147 C -0.1682(5) 0.1551(4) 0.7101(4) 0.032(2) Uani 1 1 d . . .
H147 H -0.2015 0.1199 0.7085 0.039 Uiso 1 1 calc R . .
C148 C -0.1875(5) 0.1872(4) 0.6685(4) 0.033(2) Uani 1 1 d . . .
C149 C -0.1375(5) 0.2397(4) 0.6756(4) 0.030(2) Uani 1 1 d . . .
H149 H -0.1507 0.2638 0.6495 0.036 Uiso 1 1 calc R . .
C150 C -0.0714(5) 0.2598(4) 0.7167(4) 0.029(2) Uani 1 1 d . . .
C151 C -0.2575(6) 0.1680(5) 0.6197(4) 0.045(3) Uani 1 1 d . . .
C152 C -0.2262(7) 0.1549(6) 0.5631(5) 0.090(5) Uani 1 1 d . . .
H15J H -0.1867 0.1875 0.5623 0.136 Uiso 1 1 calc R . .
H15K H -0.2705 0.1505 0.5314 0.136 Uiso 1 1 calc R . .
H15L H -0.2015 0.1183 0.5593 0.136 Uiso 1 1 calc R . .
C153 C -0.3092(6) 0.1143(5) 0.6238(5) 0.064(3) Uani 1 1 d . . .
H15D H -0.2779 0.0809 0.6219 0.095 Uiso 1 1 calc R . .
H15E H -0.3541 0.1048 0.5920 0.095 Uiso 1 1 calc R . .
H15F H -0.3292 0.1221 0.6600 0.095 Uiso 1 1 calc R . .
C154 C -0.3109(6) 0.2182(5) 0.6190(5) 0.074(4) Uani 1 1 d . . .
H15G H -0.3312 0.2275 0.6551 0.110 Uiso 1 1 calc R . .
H15H H -0.3557 0.2055 0.5873 0.110 Uiso 1 1 calc R . .
H15I H -0.2796 0.2534 0.6141 0.110 Uiso 1 1 calc R . .
C155 C -0.0229(5) 0.3186(4) 0.7210(4) 0.028(2) Uani 1 1 d . . .
H15A H 0.0337 0.3157 0.7346 0.034 Uiso 1 1 calc R . .
H15B H -0.0271 0.3267 0.6825 0.034 Uiso 1 1 calc R . .
C156 C -0.0188(5) 0.3868(4) 0.8199(4) 0.033(2) Uani 1 1 d . . .
C157 C -0.0492(5) 0.3698(4) 0.7608(4) 0.034(2) Uani 1 1 d . . .
C158 C -0.1077(5) 0.4019(4) 0.7398(4) 0.030(2) Uani 1 1 d . . .
H158 H -0.1288 0.3915 0.7002 0.035 Uiso 1 1 calc R . .
C159 C -0.1370(5) 0.4493(4) 0.7748(4) 0.035(2) Uani 1 1 d . E .
C160 C -0.1049(5) 0.4633(4) 0.8334(4) 0.035(2) Uani 1 1 d . . .
H160 H -0.1231 0.4948 0.8580 0.042 Uiso 1 1 calc R . .
C161 C -0.0471(6) 0.4323(4) 0.8565(4) 0.036(2) Uani 1 1 d . . .
C162 C -0.1983(5) 0.4851(4) 0.7501(4) 0.042(2) Uani 1 1 d DU . .
C163 C -0.2176(15) 0.4737(11) 0.6859(6) 0.073(7) Uani 0.505(14) 1 d PDU E 1
H16X H -0.2572 0.4990 0.6751 0.110 Uiso 0.505(14) 1 calc PR E 1
H16Y H -0.2390 0.4322 0.6702 0.110 Uiso 0.505(14) 1 calc PR E 1
H16Z H -0.1691 0.4825 0.6707 0.110 Uiso 0.505(14) 1 calc PR E 1
C164 C -0.1650(14) 0.5532(7) 0.7729(10) 0.061(6) Uani 0.505(14) 1 d PDU E 1
H16D H -0.1504 0.5622 0.8146 0.092 Uiso 0.505(14) 1 calc PR E 1
H16E H -0.2062 0.5773 0.7621 0.092 Uiso 0.505(14) 1 calc PR E 1
H16F H -0.1180 0.5619 0.7561 0.092 Uiso 0.505(14) 1 calc PR E 1
C165 C -0.2763(11) 0.4776(12) 0.7730(11) 0.080(7) Uani 0.505(14) 1 d PDU E 1
H16G H -0.2649 0.4840 0.8147 0.120 Uiso 0.505(14) 1 calc PR E 1
H16H H -0.3032 0.4375 0.7566 0.120 Uiso 0.505(14) 1 calc PR E 1
H16I H -0.3107 0.5063 0.7624 0.120 Uiso 0.505(14) 1 calc PR E 1
C16A C -0.2733(11) 0.4441(9) 0.7207(11) 0.074(7) Uani 0.495(14) 1 d PDU E 2
H16J H -0.2593 0.4103 0.6940 0.110 Uiso 0.495(14) 1 calc PR E 2
H16K H -0.3094 0.4654 0.6996 0.110 Uiso 0.495(14) 1 calc PR E 2
H16L H -0.2997 0.4302 0.7493 0.110 Uiso 0.495(14) 1 calc PR E 2
C16B C -0.1628(13) 0.5097(10) 0.7006(9) 0.058(6) Uani 0.495(14) 1 d PDU E 2
H16M H -0.1501 0.4766 0.6725 0.087 Uiso 0.495(14) 1 calc PR E 2
H16N H -0.1145 0.5371 0.7175 0.087 Uiso 0.495(14) 1 calc PR E 2
H16O H -0.2024 0.5304 0.6819 0.087 Uiso 0.495(14) 1 calc PR E 2
C16C C -0.2168(17) 0.5376(10) 0.7919(9) 0.078(7) Uani 0.495(14) 1 d PDU E 2
H16P H -0.1675 0.5636 0.8094 0.117 Uiso 0.495(14) 1 calc PR E 2
H16Q H -0.2412 0.5241 0.8216 0.117 Uiso 0.495(14) 1 calc PR E 2
H16R H -0.2537 0.5591 0.7718 0.117 Uiso 0.495(14) 1 calc PR E 2
C166 C -0.0173(6) 0.4467(4) 0.9211(4) 0.037(3) Uani 1 1 d . . .
H16A H -0.0142 0.4897 0.9367 0.044 Uiso 1 1 calc R . .
H16B H 0.0367 0.4349 0.9288 0.044 Uiso 1 1 calc R . .
C167 C -0.0555(6) 0.3584(4) 0.9636(4) 0.033(2) Uani 1 1 d . . .
C168 C -0.0747(6) 0.4134(4) 0.9513(4) 0.036(2) Uani 1 1 d . . .
C169 C -0.1458(6) 0.4327(4) 0.9613(4) 0.037(3) Uani 1 1 d . . .
H169 H -0.1578 0.4689 0.9523 0.045 Uiso 1 1 calc R . .
C170 C -0.2016(6) 0.4018(4) 0.9840(4) 0.041(3) Uani 1 1 d . . .
C171 C -0.1803(6) 0.3492(4) 0.9965(4) 0.040(3) Uani 1 1 d . . .
H171 H -0.2163 0.3273 1.0128 0.048 Uiso 1 1 calc R . .
C172 C -0.1095(6) 0.3267(4) 0.9865(4) 0.031(2) Uani 1 1 d . . .
C173 C -0.2824(7) 0.4213(5) 0.9941(4) 0.051(3) Uani 1 1 d . . .
C174 C -0.2993(6) 0.4756(4) 0.9686(4) 0.054(3) Uani 1 1 d . . .
H17X H -0.2964 0.4661 0.9278 0.081 Uiso 1 1 calc R . .
H17Y H -0.2596 0.5093 0.9882 0.081 Uiso 1 1 calc R . .
H17Z H -0.3526 0.4857 0.9738 0.081 Uiso 1 1 calc R . .
C175 C -0.3498(6) 0.3716(5) 0.9667(5) 0.068(4) Uani 1 1 d . . .
H17D H -0.3496 0.3598 0.9255 0.102 Uiso 1 1 calc R . .
H17E H -0.4009 0.3854 0.9731 0.102 Uiso 1 1 calc R . .
H17F H -0.3420 0.3377 0.9838 0.102 Uiso 1 1 calc R . .
C176 C -0.2825(7) 0.4394(5) 1.0585(5) 0.068(4) Uani 1 1 d . . .
H17G H -0.3342 0.4520 1.0652 0.102 Uiso 1 1 calc R . .
H17H H -0.2404 0.4721 1.0760 0.102 Uiso 1 1 calc R . .
H17I H -0.2730 0.4057 1.0756 0.102 Uiso 1 1 calc R . .
C177 C -0.0976(5) 0.2646(4) 0.9945(4) 0.033(2) Uani 1 1 d U . .
H17A H -0.0400 0.2606 1.0006 0.039 Uiso 1 1 calc R . .
H17B H -0.1188 0.2585 1.0289 0.039 Uiso 1 1 calc R . .
C178 C -0.0957(5) 0.1973(4) 0.8986(4) 0.0242(18) Uani 1 1 d U . .
C179 C -0.1398(5) 0.2179(4) 0.9427(4) 0.0263(18) Uani 1 1 d U . .
C180 C -0.2191(5) 0.1982(4) 0.9356(4) 0.031(2) Uani 1 1 d U . .
H180 H -0.2475 0.2129 0.9652 0.037 Uiso 1 1 calc R . .
C181 C -0.2612(5) 0.1571(4) 0.8864(4) 0.031(2) Uani 1 1 d . . .
C182 C -0.2157(5) 0.1385(4) 0.8436(4) 0.030(2) Uani 1 1 d . . .
H182 H -0.2418 0.1123 0.8092 0.036 Uiso 1 1 calc R . .
C183 C -0.1355(5) 0.1562(4) 0.8488(4) 0.0232(19) Uani 1 1 d U . .
C184 C -0.3489(6) 0.1362(4) 0.8817(4) 0.042(3) Uani 1 1 d . . .
C185 C -0.3956(6) 0.1895(5) 0.8984(5) 0.069(4) Uani 1 1 d . . .
H18X H -0.3736 0.2113 0.9374 0.104 Uiso 1 1 calc R . .
H18Y H -0.4518 0.1753 0.8961 0.104 Uiso 1 1 calc R . .
H18Z H -0.3909 0.2156 0.8721 0.104 Uiso 1 1 calc R . .
C186 C -0.3565(6) 0.0973(5) 0.9247(4) 0.058(3) Uani 1 1 d . . .
H18D H -0.3258 0.0639 0.9162 0.087 Uiso 1 1 calc R . .
H18E H -0.4126 0.0825 0.9221 0.087 Uiso 1 1 calc R . .
H18F H -0.3359 0.1207 0.9635 0.087 Uiso 1 1 calc R . .
C187 C -0.3859(6) 0.1009(5) 0.8223(4) 0.058(3) Uani 1 1 d . . .
H18G H -0.3804 0.1253 0.7946 0.087 Uiso 1 1 calc R . .
H18H H -0.4424 0.0889 0.8214 0.087 Uiso 1 1 calc R . .
H18I H -0.3588 0.0657 0.8125 0.087 Uiso 1 1 calc R . .
C188 C -0.0904(5) 0.1360(4) 0.7999(4) 0.028(2) Uani 1 1 d . . .
H18A H -0.1087 0.0939 0.7821 0.034 Uiso 1 1 calc R . .
H18B H -0.0330 0.1395 0.8154 0.034 Uiso 1 1 calc R . .
N7 N 0.2481(5) 0.2341(3) 0.8315(3) 0.0254(18) Uani 1 1 d . . .
C189 C 0.3137(6) 0.2360(4) 0.8513(4) 0.031(2) Uani 1 1 d . . .
C190 C 0.3953(6) 0.2380(6) 0.8775(4) 0.069(4) Uani 1 1 d . . .
H19X H 0.4033 0.2610 0.9170 0.104 Uiso 1 1 calc R . .
H19Y H 0.4304 0.2566 0.8562 0.104 Uiso 1 1 calc R . .
H19Z H 0.4079 0.1978 0.8770 0.104 Uiso 1 1 calc R . .
N8 N -0.1102(5) 0.2950(3) 0.8517(3) 0.032(2) Uani 1 1 d . . .
C191 C -0.1756(7) 0.2980(4) 0.8339(4) 0.036(3) Uani 1 1 d . . .
C192 C -0.2574(6) 0.3038(6) 0.8116(5) 0.084(4) Uani 1 1 d . . .
H19U H -0.2682 0.3444 0.8255 0.127 Uiso 1 1 calc R . .
H19V H -0.2937 0.2766 0.8244 0.127 Uiso 1 1 calc R . .
H19W H -0.2654 0.2943 0.7698 0.127 Uiso 1 1 calc R . .
K2 K 0.00101(13) 0.14898(10) 0.64554(9) 0.0465(6) Uani 1 1 d . . .
N9 N 0.0244(7) 0.2364(5) 0.5835(4) 0.088(4) Uani 1 1 d D . .
C193 C 0.0506(7) 0.2792(5) 0.5737(5) 0.056(3) Uani 1 1 d D . .
C194 C 0.0837(6) 0.3327(5) 0.5603(4) 0.051(3) Uani 1 1 d D . .
H19G H 0.1151 0.3225 0.5299 0.077 Uiso 1 1 calc R . .
H19H H 0.1178 0.3575 0.5944 0.077 Uiso 1 1 calc R . .
H19I H 0.0404 0.3542 0.5477 0.077 Uiso 1 1 calc R . .
N10 N 0.0829(9) 0.0699(8) 0.5824(8) 0.184(7) Uani 1 1 d DU . .
C195 C 0.1427(9) 0.0700(7) 0.5691(8) 0.120(5) Uani 1 1 d DU . .
C196 C 0.2196(8) 0.0718(8) 0.5542(7) 0.149(7) Uani 1 1 d DU . .
H19J H 0.2263 0.0331 0.5315 0.224 Uiso 1 1 calc R . .
H19K H 0.2597 0.0820 0.5890 0.224 Uiso 1 1 calc R . .
H19L H 0.2260 0.1016 0.5318 0.224 Uiso 1 1 calc R . .
N11 N -0.0828(10) 0.0346(5) 0.6345(9) 0.189(6) Uani 1 1 d DU . .
C197 C -0.0660(12) -0.0101(6) 0.6075(9) 0.149(6) Uani 1 1 d DU . .
C198 C -0.0344(8) -0.0659(5) 0.5819(6) 0.098(5) Uani 1 1 d DU . .
H19M H 0.0133 -0.0710 0.6072 0.147 Uiso 1 1 calc R . .
H19N H -0.0207 -0.0635 0.5446 0.147 Uiso 1 1 calc R . .
H19O H -0.0750 -0.0996 0.5771 0.147 Uiso 1 1 calc R . .
N12 N 0.2172(16) 0.5015(12) 0.5884(11) 0.313(11) Uani 1 1 d DU . .
C199 C 0.2544(15) 0.4684(11) 0.6038(10) 0.208(8) Uani 1 1 d DU . .
C200 C 0.2971(10) 0.4246(7) 0.6261(7) 0.143(6) Uani 1 1 d DU . .
H20X H 0.2936 0.4290 0.6666 0.214 Uiso 1 1 calc R . .
H20Y H 0.3531 0.4305 0.6219 0.214 Uiso 1 1 calc R . .
H20Z H 0.2735 0.3850 0.6048 0.214 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
_geom_angle_publ_flag
O4 Cr1 O3 92.9(2) . . ?
O4 Cr1 O5 92.7(2) . . ?
O3 Cr1 O5 98.3(2) . . ?
O4 Cr1 O1 93.2(2) . . ?
O3 Cr1 O1 173.6(2) . . ?
O5 Cr1 O1 79.5(2) . . ?
O4 Cr1 O2 175.3(2) . . ?
O3 Cr1 O2 91.8(2) . . ?
O5 Cr1 O2 85.9(2) . . ?
O1 Cr1 O2 82.1(2) . . ?
O4 Cr1 N1 92.3(3) . . ?
O3 Cr1 N1 93.7(3) . . ?
O5 Cr1 N1 166.7(3) . . ?
O1 Cr1 N1 88.0(2) . . ?
O2 Cr1 N1 88.1(2) . . ?
O7 Cr2 O8 93.0(2) . . ?
O7 Cr2 O1 98.3(2) . . ?
O8 Cr2 O1 90.3(2) . . ?
O7 Cr2 O5 174.5(2) . . ?
O8 Cr2 O5 91.8(2) . . ?
O1 Cr2 O5 79.0(2) . . ?
O7 Cr2 O6 92.1(2) . . ?
O8 Cr2 O6 174.9(2) . . ?
O1 Cr2 O6 88.5(2) . . ?
O5 Cr2 O6 83.1(2) . . ?
O7 Cr2 N2 93.2(3) . . ?
O8 Cr2 N2 90.8(2) . . ?
O1 Cr2 N2 168.4(3) . . ?
O5 Cr2 N2 89.4(2) . . ?
O6 Cr2 N2 89.4(2) . . ?
C1 O1 Cr2 135.3(5) . . ?
C1 O1 Cr1 123.5(5) . . ?
Cr2 O1 Cr1 101.2(2) . . ?
C12 O2 Cr1 122.1(5) . . ?
C23 O3 Cr1 114.2(5) . . ?
C23 O3 K1 119.1(5) . . ?
Cr1 O3 K1 125.3(3) . . ?
C34 O4 Cr1 120.6(5) . . ?
C45 O5 Cr1 138.4(5) . . ?
C45 O5 Cr2 121.4(5) . . ?
Cr1 O5 Cr2 100.1(2) . . ?
C56 O6 Cr2 117.2(4) . . ?
C67 O7 Cr2 118.8(5) . . ?
C78 O8 Cr2 119.6(5) . . ?
O1 C1 C2 119.3(7) . . ?
O1 C1 C6 119.4(7) . . ?
C2 C1 C6 121.0(8) . . ?
C3 C2 C1 118.7(8) . . ?
C3 C2 C44 120.1(7) . . ?
C1 C2 C44 121.2(7) . . ?
C2 C3 C4 123.6(8) . . ?
C5 C4 C3 115.2(8) . . ?
C5 C4 C7 121.7(8) . . ?
C3 C4 C7 123.1(8) . . ?
C4 C5 C6 124.2(9) . . ?
C5 C6 C1 117.2(8) . . ?
C5 C6 C11 120.3(8) . . ?
C1 C6 C11 122.5(8) . . ?
C9 C7 C10 107.5(9) . . ?
C9 C7 C8 107.7(9) . . ?
C10 C7 C8 108.5(10) . . ?
C9 C7 C4 112.6(9) . . ?
C10 C7 C4 111.5(8) . . ?
C8 C7 C4 108.8(8) . . ?
C6 C11 C13 113.0(7) . . ?
C13 C12 O2 122.2(8) . . ?
C13 C12 C17 122.0(8) . . ?
O2 C12 C17 115.8(8) . . ?
C14 C13 C12 119.3(8) . . ?
C14 C13 C11 118.2(8) . . ?
C12 C13 C11 122.5(8) . . ?
C13 C14 C15 121.9(9) . . ?
C16 C15 C14 116.6(8) . . ?
C16 C15 C18 120.0(9) . . ?
C14 C15 C18 123.4(10) . . ?
C15 C16 C17 124.5(9) . . ?
C16 C17 C12 115.6(9) . . ?
C16 C17 C22 121.3(8) . . ?
C12 C17 C22 122.8(8) . . ?
C20 C18 C19 116.8(12) . . ?
C19 C18 C20X 131(3) . . ?
C20 C18 C15 113.9(12) . . ?
C19 C18 C15 111.4(10) . . ?
C20X C18 C15 112(3) . . ?
C20X C18 C21X 114(2) . . ?
C15 C18 C21X 126.4(19) . . ?
C20X C18 C19X 104(2) . . ?
C15 C18 C19X 99.4(15) . . ?
C21X C18 C19X 95.8(19) . . ?
C20 C18 C21 104.7(11) . . ?
C19 C18 C21 100.6(11) . . ?
C15 C18 C21 107.9(9) . . ?
C24 C22 C17 113.6(7) . . ?
O3 C23 C28 124.0(8) . . ?
O3 C23 C24 117.7(8) . . ?
C28 C23 C24 118.3(8) . . ?
C25 C24 C23 117.1(8) . . ?
C25 C24 C22 121.4(8) . . ?
C23 C24 C22 121.1(8) . . ?
C26 C25 C24 126.4(9) . . ?
C25 C26 C27 114.8(8) . . ?
C25 C26 C29 126.7(8) . . ?
C27 C26 C29 118.3(8) . . ?
C28 C27 C26 120.7(8) . . ?
C23 C28 C27 122.7(8) . . ?
C23 C28 C33 120.1(8) . . ?
C27 C28 C33 117.0(8) . . ?
C32X C29 C30X 108(2) . . ?
C32X C29 C26 107.6(19) . . ?
C30 C29 C26 111.8(9) . . ?
C30X C29 C26 117(2) . . ?
C30 C29 C32 106.8(13) . . ?
C26 C29 C32 113.9(9) . . ?
C30 C29 C31 109.3(11) . . ?
C26 C29 C31 110.1(9) . . ?
C32 C29 C31 104.6(10) . . ?
C32X C29 C31X 109.0(19) . . ?
C30X C29 C31X 105.9(18) . . ?
C26 C29 C31X 108.9(17) . . ?
C35 C33 C28 111.0(7) . . ?
O4 C34 C35 120.6(8) . . ?
O4 C34 C39 120.0(7) . . ?
C35 C34 C39 119.4(8) . . ?
C36 C35 C34 120.2(8) . . ?
C36 C35 C33 120.8(8) . . ?
C34 C35 C33 118.7(8) . . ?
C35 C36 C37 122.4(8) . . ?
C36 C37 C38 115.6(8) . . ?
C36 C37 C40 122.8(8) . . ?
C38 C37 C40 121.6(8) . . ?
C39 C38 C37 124.2(8) . . ?
C38 C39 C34 118.2(8) . . ?
C38 C39 C44 122.2(8) . . ?
C34 C39 C44 119.5(8) . . ?
C42 C40 C37 115.6(8) . . ?
C42 C40 C41 107.8(9) . . ?
C37 C40 C41 109.8(8) . . ?
C42 C40 C43 107.0(8) . . ?
C37 C40 C43 110.0(8) . . ?
C41 C40 C43 106.2(9) . . ?
C39 C44 C2 112.4(6) . . ?
O5 C45 C46 121.0(7) . . ?
O5 C45 C50 119.0(7) . . ?
C46 C45 C50 120.0(8) . . ?
O5 C45 K1 106.6(4) . . ?
C46 C45 K1 86.9(5) . . ?
C50 C45 K1 77.8(5) . . ?
C47 C46 C45 118.6(8) . . ?
C47 C46 C88 120.4(8) . . ?
C45 C46 C88 120.8(7) . . ?
C47 C46 K1 85.3(5) . . ?
C45 C46 K1 69.1(4) . . ?
C88 C46 K1 120.0(5) . . ?
C46 C47 C48 124.1(8) . . ?
C47 C48 C49 115.7(8) . . ?
C47 C48 C51 123.2(8) . . ?
C49 C48 C51 121.1(8) . . ?
C50 C49 C48 122.8(8) . . ?
C50 C49 K1 70.5(5) . . ?
C48 C49 K1 86.6(6) . . ?
C49 C50 C45 118.7(8) . . ?
C49 C50 C55 119.0(8) . . ?
C45 C50 C55 122.0(8) . . ?
C49 C50 K1 85.9(6) . . ?
C45 C50 K1 76.9(5) . . ?
C55 C50 K1 112.6(5) . . ?
C52 C51 C54 113.1(12) . . ?
C52 C51 C48 110.6(10) . . ?
C54 C51 C48 113.7(10) . . ?
C52X C51 C48 117.1(13) . . ?
C52X C51 C53X 109.7(16) . . ?
C48 C51 C53X 113.5(14) . . ?
C52X C51 C54X 104.1(16) . . ?
C48 C51 C54X 106.1(12) . . ?
C53X C51 C54X 105.2(14) . . ?
C52 C51 C53 106.3(11) . . ?
C54 C51 C53 105.5(11) . . ?
C48 C51 C53 107.0(10) . . ?
C57 C55 C50 112.8(6) . . ?
O6 C56 C61 120.0(8) . . ?
O6 C56 C57 120.7(7) . . ?
C61 C56 C57 119.1(8) . . ?
C58 C57 C56 118.6(8) . . ?
C58 C57 C55 120.0(8) . . ?
C56 C57 C55 121.1(8) . . ?
C57 C58 C59 123.8(8) . . ?
C58 C59 C60 115.5(8) . . ?
C58 C59 C62 124.6(8) . . ?
C60 C59 C62 120.0(8) . . ?
C61 C60 C59 123.1(8) . . ?
C60 C61 C56 119.8(8) . . ?
C60 C61 C66 119.1(8) . . ?
C56 C61 C66 120.8(8) . . ?
C59 C62 C63X 106(2) . . ?
C59 C62 C65X 119(2) . . ?
C63X C62 C65X 108(2) . . ?
C59 C62 C63 112.8(8) . . ?
C59 C62 C65 110.8(8) . . ?
C63 C62 C65 106.3(11) . . ?
C59 C62 C64X 103.9(18) . . ?
C63X C62 C64X 111(2) . . ?
C65X C62 C64X 108(2) . . ?
C59 C62 C64 110.6(9) . . ?
C63 C62 C64 108.6(10) . . ?
C65 C62 C64 107.7(9) . . ?
C68 C66 C61 110.4(7) . . ?
O7 C67 C68 123.2(8) . . ?
O7 C67 C72 118.1(8) . . ?
C68 C67 C72 118.7(8) . . ?
C69 C68 C67 121.2(8) . . ?
C69 C68 C66 120.0(8) . . ?
C67 C68 C66 118.5(8) . . ?
C68 C69 C70 122.2(8) . . ?
C71 C70 C69 115.1(8) . . ?
C71 C70 C73 121.5(8) . . ?
C69 C70 C73 123.1(8) . . ?
C72 C71 C70 125.8(8) . . ?
C71 C72 C67 116.9(8) . . ?
C71 C72 C77 120.6(8) . . ?
C67 C72 C77 122.0(8) . . ?
C75 C73 C76 106.8(9) . . ?
C75 C73 C70 110.2(8) . . ?
C76 C73 C70 113.8(8) . . ?
C75 C73 C74 109.1(10) . . ?
C76 C73 C74 107.0(9) . . ?
C70 C73 C74 109.7(8) . . ?
C72 C77 C79 113.3(7) . . ?
O8 C78 C83 120.7(7) . . ?
O8 C78 C79 119.8(7) . . ?
C83 C78 C79 119.4(7) . . ?
C80 C79 C78 118.8(8) . . ?
C80 C79 C77 121.5(7) . . ?
C78 C79 C77 119.4(7) . . ?
C79 C80 C81 122.8(8) . . ?
C80 C81 C82 117.5(8) . . ?
C80 C81 C84 120.3(8) . . ?
C82 C81 C84 122.1(8) . . ?
C83 C82 C81 121.6(8) . . ?
C82 C83 C78 119.8(8) . . ?
C82 C83 C88 121.3(8) . . ?
C78 C83 C88 118.8(7) . . ?
C87 C84 C81 111.4(7) . . ?
C87 C84 C86 107.7(8) . . ?
C81 C84 C86 112.0(7) . . ?
C87 C84 C85 109.2(8) . . ?
C81 C84 C85 107.5(7) . . ?
C86 C84 C85 108.9(8) . . ?
C83 C88 C46 111.6(7) . . ?
C89 N1 Cr1 172.6(7) . . ?
N1 C89 C90 176.8(11) . . ?
C91 N2 Cr2 174.9(8) . . ?
N2 C91 C92 176.9(10) . . ?
O3 K1 N5 87.1(4) . . ?
O3 K1 N6 88.7(2) . . ?
N5 K1 N6 99.8(5) . . ?
O3 K1 N3 109.4(4) . . ?
N5 K1 N3 78.9(5) . . ?
N6 K1 N3 161.6(5) . . ?
O3 K1 N4 151.6(4) . . ?
N5 K1 N4 67.7(5) . . ?
N6 K1 N4 83.2(4) . . ?
N3 K1 N4 79.4(5) . . ?
O3 K1 C45 69.58(19) . . ?
N5 K1 C45 149.9(4) . . ?
N6 K1 C45 98.6(3) . . ?
N3 K1 C45 90.8(4) . . ?
N4 K1 C45 138.5(4) . . ?
O3 K1 C50 80.7(2) . . ?
N5 K1 C50 167.1(4) . . ?
N6 K1 C50 76.0(3) . . ?
N3 K1 C50 109.0(4) . . ?
N4 K1 C50 123.0(4) . . ?
C45 K1 C50 25.3(2) . . ?
O3 K1 C49 104.2(2) . . ?
N5 K1 C49 167.7(4) . . ?
N6 K1 C49 76.0(3) . . ?
N3 K1 C49 101.4(4) . . ?
N4 K1 C49 100.1(4) . . ?
C45 K1 C49 42.1(2) . . ?
C50 K1 C49 23.6(2) . . ?
O3 K1 C46 84.53(19) . . ?
N5 K1 C46 140.3(5) . . ?
N6 K1 C46 118.7(3) . . ?
N3 K1 C46 67.7(4) . . ?
N4 K1 C46 123.1(4) . . ?
C45 K1 C46 24.03(19) . . ?
C50 K1 C46 42.72(19) . . ?
C49 K1 C46 47.7(2) . . ?
C93 N3 K1 118.5(14) . . ?
N3 C93 C94 178.0(17) . . ?
C95 N4 K1 122.6(17) . . ?
N4 C95 C96 179(2) . . ?
C97 N5 K1 143(2) . . ?
N5 C97 C98 177(3) . . ?
C99 N6 K1 160.8(9) . . ?
N6 C99 C100 179.1(13) . . ?
O12 Cr3 O11 91.8(2) . . ?
O12 Cr3 O13 91.9(2) . . ?
O11 Cr3 O13 98.2(2) . . ?
O12 Cr3 O10 175.3(2) . . ?
O11 Cr3 O10 92.8(2) . . ?
O13 Cr3 O10 86.8(2) . . ?
O12 Cr3 O9 91.9(2) . . ?
O11 Cr3 O9 175.6(2) . . ?
O13 Cr3 O9 79.3(2) . . ?
O10 Cr3 O9 83.5(2) . . ?
O12 Cr3 N7 90.2(2) . . ?
O11 Cr3 N7 93.8(2) . . ?
O13 Cr3 N7 167.7(3) . . ?
O10 Cr3 N7 90.1(2) . . ?
O9 Cr3 N7 88.5(2) . . ?
O15 Cr4 O16 95.1(2) . . ?
O15 Cr4 O9 97.3(2) . . ?
O16 Cr4 O9 91.2(2) . . ?
O15 Cr4 O13 172.3(3) . . ?
O16 Cr4 O13 91.8(2) . . ?
O9 Cr4 O13 79.3(2) . . ?
O15 Cr4 O14 91.3(2) . . ?
O16 Cr4 O14 173.5(2) . . ?
O9 Cr4 O14 87.0(2) . . ?
O13 Cr4 O14 81.7(2) . . ?
O15 Cr4 N8 93.3(3) . . ?
O16 Cr4 N8 92.6(3) . . ?
O9 Cr4 N8 168.4(3) . . ?
O13 Cr4 N8 89.6(3) . . ?
O14 Cr4 N8 87.9(3) . . ?
C101 O9 Cr4 136.4(5) . . ?
C101 O9 Cr3 122.3(5) . . ?
Cr4 O9 Cr3 101.2(2) . . ?
C112 O10 Cr3 118.3(4) . . ?
C123 O11 Cr3 114.3(5) . . ?
C123 O11 K2 120.4(4) . . ?
Cr3 O11 K2 124.6(3) . . ?
C134 O12 Cr3 122.9(5) . . ?
C145 O13 Cr3 138.4(5) . . ?
C145 O13 Cr4 121.7(5) . . ?
Cr3 O13 Cr4 100.0(2) . . ?
C156 O14 Cr4 121.1(5) . . ?
C167 O15 Cr4 117.4(5) . . ?
C178 O16 Cr4 118.0(5) . . ?
O9 C101 C106 119.2(7) . . ?
O9 C101 C102 120.5(8) . . ?
C106 C101 C102 120.3(7) . . ?
C103 C102 C101 117.6(8) . . ?
C103 C102 C144 121.7(7) . . ?
C101 C102 C144 120.6(7) . . ?
C104 C103 C102 124.3(8) . . ?
C103 C104 C105 116.7(8) . . ?
C103 C104 C107 125.1(8) . . ?
C105 C104 C107 118.2(8) . . ?
C106 C105 C104 121.6(9) . . ?
C105 C106 C101 119.7(8) . . ?
C105 C106 C111 119.0(8) . . ?
C101 C106 C111 121.3(7) . . ?
C109 C107 C108 108.9(9) . . ?
C109 C107 C104 112.2(8) . . ?
C108 C107 C104 109.0(8) . . ?
C109 C107 C110 108.2(8) . . ?
C108 C107 C110 107.7(8) . . ?
C104 C107 C110 110.7(8) . . ?
C106 C111 C113 113.5(7) . . ?
O10 C112 C113 121.8(8) . . ?
O10 C112 C117 120.1(8) . . ?
C113 C112 C117 118.0(8) . . ?
C114 C113 C112 119.5(8) . . ?
C114 C113 C111 119.3(8) . . ?
C112 C113 C111 120.9(8) . . ?
C113 C114 C115 123.4(9) . . ?
C114 C115 C116 116.4(9) . . ?
C114 C115 C118 122.3(9) . . ?
C116 C115 C118 121.3(9) . . ?
C117 C116 C115 122.9(9) . . ?
C116 C117 C112 119.7(8) . . ?
C116 C117 C122 120.5(8) . . ?
C112 C117 C122 119.4(8) . . ?
C115 C118 C120 112.3(9) . . ?
C115 C118 C121 114.6(9) . . ?
C120 C118 C121 106.0(10) . . ?
C115 C118 C119 109.6(8) . . ?
C120 C118 C119 107.7(11) . . ?
C121 C118 C119 106.3(11) . . ?
C117 C122 C124 111.3(6) . . ?
O11 C123 C124 121.3(7) . . ?
O11 C123 C128 119.9(8) . . ?
C124 C123 C128 118.7(8) . . ?
C125 C124 C123 120.2(8) . . ?
C125 C124 C122 118.4(8) . . ?
C123 C124 C122 120.9(7) . . ?
C124 C125 C126 123.6(8) . . ?
C125 C126 C127 114.7(8) . . ?
C125 C126 C129 121.9(8) . . ?
C127 C126 C129 123.3(8) . . ?
C128 C127 C126 124.2(8) . . ?
C127 C128 C123 118.6(8) . . ?
C127 C128 C133 118.8(8) . . ?
C123 C128 C133 122.4(8) . . ?
C130 C129 C126 112.0(8) . . ?
C130 C129 C131 108.9(8) . . ?
C126 C129 C131 113.2(8) . . ?
C130 C129 C132 107.6(8) . . ?
C126 C129 C132 109.5(7) . . ?
C131 C129 C132 105.4(8) . . ?
C128 C133 C135 112.7(7) . . ?
O12 C134 C135 120.3(8) . . ?
O12 C134 C139 119.9(7) . . ?
C135 C134 C139 119.8(8) . . ?
C136 C135 C134 119.2(8) . . ?
C136 C135 C133 121.1(8) . . ?
C134 C135 C133 119.7(8) . . ?
C137 C136 C135 121.7(8) . . ?
C138 C137 C136 117.4(8) . . ?
C138 C137 C140 119.1(8) . . ?
C136 C137 C140 123.5(8) . . ?
C139 C138 C137 123.8(8) . . ?
C138 C139 C134 118.1(8) . . ?
C138 C139 C144 121.8(8) . . ?
C134 C139 C144 120.0(7) . . ?
C143 C140 C142 107.2(8) . . ?
C143 C140 C141 109.5(8) . . ?
C142 C140 C141 108.7(8) . . ?
C143 C140 C137 110.2(8) . . ?
C142 C140 C137 112.5(8) . . ?
C141 C140 C137 108.7(8) . . ?
C102 C144 C139 114.3(7) . . ?
O13 C145 C146 120.2(8) . . ?
O13 C145 C150 119.6(8) . . ?
C146 C145 C150 120.2(8) . . ?
O13 C145 K2 107.1(5) . . ?
C146 C145 K2 84.9(5) . . ?
C150 C145 K2 79.0(5) . . ?
C145 C146 C147 119.6(8) . . ?
C145 C146 C188 121.7(8) . . ?
C147 C146 C188 118.6(8) . . ?
C145 C146 K2 71.0(5) . . ?
C147 C146 K2 83.7(5) . . ?
C188 C146 K2 119.5(5) . . ?
C146 C147 C148 123.1(8) . . ?
C146 C147 K2 72.9(5) . . ?
C148 C147 K2 79.3(5) . . ?
C149 C148 C147 114.7(8) . . ?
C149 C148 C151 121.5(8) . . ?
C147 C148 C151 123.8(9) . . ?
C149 C148 K2 72.7(5) . . ?
C147 C148 K2 77.6(5) . . ?
C151 C148 K2 118.9(6) . . ?
C150 C149 C148 126.0(8) . . ?
C150 C149 K2 72.7(5) . . ?
C148 C149 K2 84.0(5) . . ?
C149 C150 C145 116.2(8) . . ?
C149 C150 C155 121.1(8) . . ?
C145 C150 C155 122.6(8) . . ?
C149 C150 K2 83.4(5) . . ?
C145 C150 K2 74.9(5) . . ?
C155 C150 K2 112.9(5) . . ?
C153 C151 C148 113.1(8) . . ?
C153 C151 C152 108.8(9) . . ?
C148 C151 C152 109.2(8) . . ?
C153 C151 C154 107.4(9) . . ?
C148 C151 C154 110.1(9) . . ?
C152 C151 C154 108.2(9) . . ?
C157 C155 C150 113.5(7) . . ?
O14 C156 C161 119.1(8) . . ?
O14 C156 C157 118.7(8) . . ?
C161 C156 C157 122.1(8) . . ?
C158 C157 C156 116.7(8) . . ?
C158 C157 C155 120.2(8) . . ?
C156 C157 C155 123.1(8) . . ?
C157 C158 C159 123.4(8) . . ?
C160 C159 C158 116.9(8) . . ?
C160 C159 C162 121.1(8) . . ?
C158 C159 C162 122.0(8) . . ?
C161 C160 C159 122.0(8) . . ?
C160 C161 C156 118.9(8) . . ?
C160 C161 C166 120.2(8) . . ?
C156 C161 C166 120.8(8) . . ?
C16C C162 C163 126.1(14) . . ?
C16C C162 C16A 111.4(14) . . ?
C16C C162 C159 115.3(11) . . ?
C163 C162 C159 116.7(10) . . ?
C16A C162 C159 109.2(11) . . ?
C163 C162 C165 108.2(13) . . ?
C159 C162 C165 111.1(11) . . ?
C163 C162 C164 106.9(13) . . ?
C159 C162 C164 107.8(10) . . ?
C165 C162 C164 105.4(12) . . ?
C16C C162 C16B 107.1(13) . . ?
C16A C162 C16B 106.0(12) . . ?
C159 C162 C16B 107.3(10) . . ?
C164 C162 C16B 70.1(11) . . ?
C161 C166 C168 110.5(7) . . ?
O15 C167 C172 122.2(8) . . ?
O15 C167 C168 119.2(9) . . ?
C172 C167 C168 118.6(8) . . ?
C169 C168 C167 119.6(9) . . ?
C169 C168 C166 121.5(9) . . ?
C167 C168 C166 118.6(8) . . ?
C168 C169 C170 123.3(9) . . ?
C171 C170 C169 115.5(9) . . ?
C171 C170 C173 120.1(10) . . ?
C169 C170 C173 124.4(9) . . ?
C170 C171 C172 124.0(9) . . ?
C167 C172 C171 119.0(9) . . ?
C167 C172 C177 121.5(8) . . ?
C171 C172 C177 119.1(9) . . ?
C170 C173 C175 111.0(9) . . ?
C170 C173 C176 109.2(8) . . ?
C175 C173 C176 109.3(9) . . ?
C170 C173 C174 111.4(9) . . ?
C175 C173 C174 108.1(9) . . ?
C176 C173 C174 107.7(8) . . ?
C179 C177 C172 110.9(7) . . ?
O16 C178 C183 119.6(7) . . ?
O16 C178 C179 121.8(8) . . ?
C183 C178 C179 118.6(8) . . ?
C180 C179 C178 119.5(8) . . ?
C180 C179 C177 122.3(8) . . ?
C178 C179 C177 118.1(8) . . ?
C179 C180 C181 123.8(8) . . ?
C182 C181 C180 114.9(8) . . ?
C182 C181 C184 124.0(9) . . ?
C180 C181 C184 121.1(8) . . ?
C183 C182 C181 123.8(9) . . ?
C182 C183 C178 119.4(8) . . ?
C182 C183 C188 121.1(8) . . ?
C178 C183 C188 119.4(8) . . ?
C187 C184 C181 112.7(8) . . ?
C187 C184 C186 109.2(9) . . ?
C181 C184 C186 107.8(7) . . ?
C187 C184 C185 109.1(8) . . ?
C181 C184 C185 110.3(8) . . ?
C186 C184 C185 107.6(9) . . ?
C183 C188 C146 112.7(7) . . ?
C189 N7 Cr3 172.9(7) . . ?
N7 C189 C190 178.5(10) . . ?
C191 N8 Cr4 176.1(8) . . ?
N8 C191 C192 178.0(11) . . ?
O11 K2 N10 93.2(4) . . ?
O11 K2 N9 93.6(3) . . ?
N10 K2 N9 94.5(5) . . ?
O11 K2 N11 123.0(4) . . ?
N10 K2 N11 73.9(4) . . ?
N9 K2 N11 141.6(5) . . ?
O11 K2 C145 70.4(2) . . ?
N10 K2 C145 157.5(5) . . ?
N9 K2 C145 101.6(3) . . ?
N11 K2 C145 101.6(4) . . ?
O11 K2 C150 81.3(2) . . ?
N10 K2 C150 169.7(4) . . ?
N9 K2 C150 77.3(3) . . ?
N11 K2 C150 116.4(3) . . ?
C145 K2 C150 26.1(2) . . ?
O11 K2 C146 85.6(2) . . ?
N10 K2 C146 145.1(5) . . ?
N9 K2 C146 120.4(3) . . ?
N11 K2 C146 77.7(3) . . ?
C145 K2 C146 24.1(2) . . ?
C150 K2 C146 43.6(2) . . ?
O11 K2 C149 105.1(2) . . ?
N10 K2 C149 159.3(5) . . ?
N9 K2 C149 75.3(3) . . ?
N11 K2 C149 102.8(3) . . ?
C145 K2 C149 42.8(2) . . ?
C150 K2 C149 23.8(2) . . ?
C146 K2 C149 48.3(2) . . ?
O11 K2 C147 108.8(2) . . ?
N10 K2 C147 141.4(4) . . ?
N9 K2 C147 114.7(3) . . ?
N11 K2 C147 67.5(3) . . ?
C145 K2 C147 41.7(2) . . ?
C150 K2 C147 48.9(2) . . ?
C146 K2 C147 23.42(19) . . ?
C149 K2 C147 40.2(2) . . ?
O11 K2 C148 120.0(2) . . ?
N10 K2 C148 145.5(4) . . ?
N9 K2 C148 92.8(3) . . ?
N11 K2 C148 79.5(3) . . ?
C145 K2 C148 49.9(2) . . ?
C150 K2 C148 42.7(2) . . ?
C146 K2 C148 41.9(2) . . ?
C149 K2 C148 23.3(2) . . ?
C147 K2 C148 23.10(19) . . ?
C193 N9 K2 158.4(10) . . ?
N9 C193 C194 179.0(13) . . ?
C195 N10 K2 137.1(15) . . ?
N10 C195 C196 178(2) . . ?
C197 N11 K2 124.5(13) . . ?
N11 C197 C198 171(2) . . ?
N12 C199 C200 175(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O4 1.906(5) . ?
Cr1 O3 1.941(6) . ?
Cr1 O5 1.961(6) . ?
Cr1 O1 2.024(5) . ?
Cr1 O2 2.052(6) . ?
Cr1 N1 2.085(8) . ?
Cr2 O7 1.922(6) . ?
Cr2 O8 1.927(5) . ?
Cr2 O1 1.953(6) . ?
Cr2 O5 2.049(5) . ?
Cr2 O6 2.060(5) . ?
Cr2 N2 2.069(7) . ?
O1 C1 1.393(9) . ?
O2 C12 1.392(10) . ?
O3 C23 1.352(9) . ?
O3 K1 2.744(6) . ?
O4 C34 1.347(9) . ?
O5 C45 1.379(9) . ?
O6 C56 1.372(9) . ?
O7 C67 1.346(9) . ?
O8 C78 1.346(9) . ?
C1 C2 1.397(11) . ?
C1 C6 1.409(11) . ?
C2 C3 1.367(11) . ?
C2 C44 1.542(11) . ?
C3 C4 1.413(11) . ?
C4 C5 1.391(12) . ?
C4 C7 1.532(12) . ?
C5 C6 1.391(12) . ?
C6 C11 1.519(12) . ?
C7 C9 1.489(14) . ?
C7 C10 1.525(11) . ?
C7 C8 1.526(12) . ?
C11 C13 1.563(11) . ?
C12 C13 1.392(12) . ?
C12 C17 1.419(12) . ?
C13 C14 1.375(11) . ?
C14 C15 1.418(13) . ?
C15 C16 1.384(13) . ?
C15 C18 1.515(13) . ?
C16 C17 1.405(12) . ?
C17 C22 1.505(12) . ?
C18 C20 1.504(16) . ?
C18 C19 1.511(13) . ?
C18 C20X 1.51(2) . ?
C18 C21X 1.552(18) . ?
C18 C19X 1.614(18) . ?
C18 C21 1.620(14) . ?
C22 C24 1.483(12) . ?
C23 C28 1.357(12) . ?
C23 C24 1.462(12) . ?
C24 C25 1.375(11) . ?
C25 C26 1.373(12) . ?
C26 C27 1.446(12) . ?
C26 C29 1.514(12) . ?
C27 C28 1.391(11) . ?
C28 C33 1.554(11) . ?
C29 C32X 1.497(18) . ?
C29 C30 1.500(13) . ?
C29 C30X 1.511(18) . ?
C29 C32 1.525(13) . ?
C29 C31 1.543(15) . ?
C29 C31X 1.56(2) . ?
C33 C35 1.541(11) . ?
C34 C35 1.403(11) . ?
C34 C39 1.419(11) . ?
C35 C36 1.385(11) . ?
C36 C37 1.399(12) . ?
C37 C38 1.415(12) . ?
C37 C40 1.509(12) . ?
C38 C39 1.374(11) . ?
C39 C44 1.522(11) . ?
C40 C42 1.502(13) . ?
C40 C41 1.557(13) . ?
C40 C43 1.580(13) . ?
C45 C46 1.410(11) . ?
C45 C50 1.419(11) . ?
C45 K1 3.235(8) . ?
C46 C47 1.365(11) . ?
C46 C88 1.543(11) . ?
C46 K1 3.458(8) . ?
C47 C48 1.401(12) . ?
C48 C49 1.418(12) . ?
C48 C51 1.517(13) . ?
C49 C50 1.377(11) . ?
C49 K1 3.434(9) . ?
C50 C55 1.525(11) . ?
C50 K1 3.247(9) . ?
C51 C52 1.487(14) . ?
C51 C54 1.499(14) . ?
C51 C52X 1.505(16) . ?
C51 C53X 1.53(2) . ?
C51 C54X 1.563(16) . ?
C51 C53 1.572(18) . ?
C55 C57 1.525(11) . ?
C56 C61 1.398(11) . ?
C56 C57 1.425(11) . ?
C57 C58 1.384(11) . ?
C58 C59 1.398(11) . ?
C59 C60 1.414(12) . ?
C59 C62 1.518(12) . ?
C60 C61 1.376(11) . ?
C61 C66 1.535(12) . ?
C62 C63X 1.520(18) . ?
C62 C65X 1.522(18) . ?
C62 C63 1.525(12) . ?
C62 C65 1.526(12) . ?
C62 C64X 1.54(2) . ?
C62 C64 1.553(15) . ?
C66 C68 1.531(11) . ?
C67 C68 1.390(11) . ?
C67 C72 1.447(12) . ?
C68 C69 1.388(11) . ?
C69 C70 1.407(11) . ?
C70 C71 1.393(11) . ?
C70 C73 1.527(12) . ?
C71 C72 1.383(11) . ?
C72 C77 1.506(11) . ?
C73 C75 1.516(14) . ?
C73 C76 1.518(13) . ?
C73 C74 1.536(14) . ?
C77 C79 1.533(11) . ?
C78 C83 1.406(11) . ?
C78 C79 1.436(11) . ?
C79 C80 1.377(11) . ?
C80 C81 1.404(11) . ?
C81 C82 1.411(11) . ?
C81 C84 1.536(11) . ?
C82 C83 1.394(11) . ?
C83 C88 1.517(11) . ?
C84 C87 1.517(12) . ?
C84 C86 1.543(12) . ?
C84 C85 1.556(12) . ?
N1 C89 1.125(9) . ?
C89 C90 1.443(12) . ?
N2 C91 1.135(9) . ?
C91 C92 1.470(12) . ?
K1 N5 2.798(15) . ?
K1 N6 2.799(11) . ?
K1 N3 2.831(14) . ?
K1 N4 2.967(15) . ?
N3 C93 1.26(2) . ?
C93 C94 1.55(2) . ?
N4 C95 1.23(3) . ?
C95 C96 1.70(3) . ?
N5 C97 1.096(18) . ?
C97 C98 1.38(2) . ?
N6 C99 1.128(13) . ?
C99 C100 1.459(15) . ?
Cr3 O12 1.920(6) . ?
Cr3 O11 1.957(5) . ?
Cr3 O13 1.959(6) . ?
Cr3 O10 2.033(5) . ?
Cr3 O9 2.033(5) . ?
Cr3 N7 2.062(8) . ?
Cr4 O15 1.901(6) . ?
Cr4 O16 1.904(5) . ?
Cr4 O9 1.940(6) . ?
Cr4 O13 2.051(6) . ?
Cr4 O14 2.063(6) . ?
Cr4 N8 2.078(8) . ?
O9 C101 1.372(9) . ?
O10 C112 1.360(9) . ?
O11 C123 1.344(9) . ?
O11 K2 2.708(6) . ?
O12 C134 1.351(9) . ?
O13 C145 1.361(9) . ?
O14 C156 1.393(9) . ?
O15 C167 1.360(10) . ?
O16 C178 1.341(9) . ?
C101 C106 1.400(11) . ?
C101 C102 1.417(11) . ?
C102 C103 1.390(11) . ?
C102 C144 1.503(11) . ?
C103 C104 1.378(11) . ?
C104 C105 1.422(11) . ?
C104 C107 1.535(12) . ?
C105 C106 1.387(11) . ?
C106 C111 1.528(11) . ?
C107 C109 1.517(13) . ?
C107 C108 1.533(13) . ?
C107 C110 1.547(12) . ?
C111 C113 1.545(11) . ?
C112 C113 1.412(11) . ?
C112 C117 1.422(12) . ?
C113 C114 1.381(11) . ?
C114 C115 1.385(12) . ?
C115 C116 1.395(12) . ?
C115 C118 1.509(13) . ?
C116 C117 1.378(11) . ?
C117 C122 1.515(11) . ?
C118 C120 1.520(15) . ?
C118 C121 1.532(15) . ?
C118 C119 1.541(15) . ?
C122 C124 1.546(11) . ?
C123 C124 1.400(11) . ?
C123 C128 1.433(11) . ?
C124 C125 1.382(11) . ?
C125 C126 1.411(11) . ?
C126 C127 1.411(12) . ?
C126 C129 1.511(12) . ?
C127 C128 1.387(11) . ?
C128 C133 1.527(11) . ?
C129 C130 1.490(13) . ?
C129 C131 1.542(12) . ?
C129 C132 1.553(12) . ?
C133 C135 1.534(11) . ?
C134 C135 1.402(11) . ?
C134 C139 1.424(11) . ?
C135 C136 1.402(11) . ?
C136 C137 1.393(12) . ?
C137 C138 1.387(12) . ?
C137 C140 1.546(12) . ?
C138 C139 1.375(11) . ?
C139 C144 1.519(11) . ?
C140 C143 1.523(13) . ?
C140 C142 1.538(12) . ?
C140 C141 1.542(13) . ?
C145 C146 1.375(11) . ?
C145 C150 1.452(12) . ?
C145 K2 3.186(9) . ?
C146 C147 1.396(11) . ?
C146 C188 1.549(11) . ?
C146 K2 3.357(9) . ?
C147 C148 1.402(12) . ?
C147 K2 3.490(9) . ?
C148 C149 1.399(12) . ?
C148 C151 1.521(12) . ?
C148 K2 3.511(9) . ?
C149 C150 1.372(11) . ?
C149 K2 3.371(9) . ?
C150 C155 1.519(11) . ?
C150 K2 3.240(9) . ?
C151 C153 1.503(13) . ?
C151 C152 1.530(14) . ?
C151 C154 1.548(14) . ?
C155 C157 1.515(12) . ?
C156 C161 1.402(12) . ?
C156 C157 1.414(11) . ?
C157 C158 1.404(11) . ?
C158 C159 1.420(12) . ?
C159 C160 1.408(12) . ?
C159 C162 1.531(12) . ?
C160 C161 1.397(11) . ?
C161 C166 1.535(12) . ?
C162 C16C 1.505(15) . ?
C162 C163 1.510(14) . ?
C162 C16A 1.520(15) . ?
C162 C165 1.531(15) . ?
C162 C164 1.594(18) . ?
C162 C16B 1.612(18) . ?
C166 C168 1.560(13) . ?
C167 C172 1.387(12) . ?
C167 C168 1.434(12) . ?
C168 C169 1.370(12) . ?
C169 C170 1.395(13) . ?
C170 C171 1.392(12) . ?
C170 C173 1.530(13) . ?
C171 C172 1.395(12) . ?
C172 C177 1.532(12) . ?
C173 C175 1.530(14) . ?
C173 C176 1.535(13) . ?
C173 C174 1.557(13) . ?
C177 C179 1.522(11) . ?
C178 C183 1.416(11) . ?
C178 C179 1.423(11) . ?
C179 C180 1.369(11) . ?
C180 C181 1.419(12) . ?
C181 C182 1.407(12) . ?
C181 C184 1.518(12) . ?
C182 C183 1.379(11) . ?
C183 C188 1.525(11) . ?
C184 C187 1.517(13) . ?
C184 C186 1.539(12) . ?
C184 C185 1.551(13) . ?
N7 C189 1.149(10) . ?
C189 C190 1.439(13) . ?
N8 C191 1.152(11) . ?
C191 C192 1.455(14) . ?
K2 N10 2.757(14) . ?
K2 N9 2.823(11) . ?
K2 N11 2.863(14) . ?
N9 C193 1.148(11) . ?
C193 C194 1.448(12) . ?
N10 C195 1.118(12) . ?
C195 C196 1.416(13) . ?
N11 C197 1.192(13) . ?
C197 C198 1.502(13) . ?
N12 C199 1.132(14) . ?
C199 C200 1.458(14) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Cr2 O1 C1 -7.6(7) . . . . ?
O8 Cr2 O1 C1 85.5(7) . . . . ?
O5 Cr2 O1 C1 177.3(7) . . . . ?
O6 Cr2 O1 C1 -99.5(7) . . . . ?
O7 Cr2 O1 Cr1 172.2(2) . . . . ?
O8 Cr2 O1 Cr1 -94.7(2) . . . . ?
O5 Cr2 O1 Cr1 -2.9(2) . . . . ?
O6 Cr2 O1 Cr1 80.3(2) . . . . ?
N2 Cr2 O1 Cr1 0.8(14) . . . . ?
O4 Cr1 O1 C1 -84.9(6) . . . . ?
O5 Cr1 O1 C1 -177.1(6) . . . . ?
O2 Cr1 O1 C1 95.6(6) . . . . ?
N1 Cr1 O1 C1 7.3(6) . . . . ?
O4 Cr1 O1 Cr2 95.2(3) . . . . ?
O5 Cr1 O1 Cr2 3.1(2) . . . . ?
O2 Cr1 O1 Cr2 -84.2(2) . . . . ?
N1 Cr1 O1 Cr2 -172.5(3) . . . . ?
O3 Cr1 O2 C12 90.9(6) . . . . ?
O5 Cr1 O2 C12 -170.9(6) . . . . ?
O1 Cr1 O2 C12 -91.0(6) . . . . ?
N1 Cr1 O2 C12 -2.7(6) . . . . ?
O4 Cr1 O3 C23 88.4(6) . . . . ?
O5 Cr1 O3 C23 -178.4(6) . . . . ?
O2 Cr1 O3 C23 -92.3(6) . . . . ?
N1 Cr1 O3 C23 -4.1(6) . . . . ?
O4 Cr1 O3 K1 -77.8(3) . . . . ?
O5 Cr1 O3 K1 15.3(3) . . . . ?
O2 Cr1 O3 K1 101.4(3) . . . . ?
N1 Cr1 O3 K1 -170.4(3) . . . . ?
O3 Cr1 O4 C34 -93.2(6) . . . . ?
O5 Cr1 O4 C34 168.3(6) . . . . ?
O1 Cr1 O4 C34 88.7(6) . . . . ?
N1 Cr1 O4 C34 0.6(6) . . . . ?
O4 Cr1 O5 C45 81.1(8) . . . . ?
O3 Cr1 O5 C45 -12.2(8) . . . . ?
O1 Cr1 O5 C45 173.9(8) . . . . ?
O2 Cr1 O5 C45 -103.4(8) . . . . ?
N1 Cr1 O5 C45 -166.6(10) . . . . ?
O4 Cr1 O5 Cr2 -95.7(2) . . . . ?
O3 Cr1 O5 Cr2 171.0(2) . . . . ?
O1 Cr1 O5 Cr2 -2.9(2) . . . . ?
O2 Cr1 O5 Cr2 79.8(2) . . . . ?
N1 Cr1 O5 Cr2 16.6(12) . . . . ?
O8 Cr2 O5 C45 -84.5(6) . . . . ?
O1 Cr2 O5 C45 -174.5(6) . . . . ?
O6 Cr2 O5 C45 95.7(6) . . . . ?
N2 Cr2 O5 C45 6.3(6) . . . . ?
O8 Cr2 O5 Cr1 93.0(2) . . . . ?
O1 Cr2 O5 Cr1 3.0(2) . . . . ?
O6 Cr2 O5 Cr1 -86.7(2) . . . . ?
N2 Cr2 O5 Cr1 -176.2(3) . . . . ?
O7 Cr2 O6 C56 88.7(6) . . . . ?
O1 Cr2 O6 C56 -173.0(6) . . . . ?
O5 Cr2 O6 C56 -93.9(6) . . . . ?
N2 Cr2 O6 C56 -4.4(6) . . . . ?
O8 Cr2 O7 C67 91.6(6) . . . . ?
O1 Cr2 O7 C67 -177.6(6) . . . . ?
O6 Cr2 O7 C67 -88.8(6) . . . . ?
N2 Cr2 O7 C67 0.7(6) . . . . ?
O7 Cr2 O8 C78 -92.1(6) . . . . ?
O1 Cr2 O8 C78 169.6(6) . . . . ?
O5 Cr2 O8 C78 90.5(6) . . . . ?
N2 Cr2 O8 C78 1.1(6) . . . . ?
Cr2 O1 C1 C2 -99.3(8) . . . . ?
Cr1 O1 C1 C2 80.9(8) . . . . ?
Cr2 O1 C1 C6 86.6(9) . . . . ?
Cr1 O1 C1 C6 -93.2(8) . . . . ?
O1 C1 C2 C3 -177.2(7) . . . . ?
C6 C1 C2 C3 -3.3(12) . . . . ?
O1 C1 C2 C44 0.3(11) . . . . ?
C6 C1 C2 C44 174.3(7) . . . . ?
C1 C2 C3 C4 -0.4(12) . . . . ?
C44 C2 C3 C4 -178.0(7) . . . . ?
C2 C3 C4 C5 2.6(12) . . . . ?
C2 C3 C4 C7 -179.3(8) . . . . ?
C3 C4 C5 C6 -1.4(13) . . . . ?
C7 C4 C5 C6 -179.5(8) . . . . ?
C4 C5 C6 C1 -2.0(13) . . . . ?
C4 C5 C6 C11 178.2(8) . . . . ?
O1 C1 C6 C5 178.3(7) . . . . ?
C2 C1 C6 C5 4.4(12) . . . . ?
O1 C1 C6 C11 -1.8(12) . . . . ?
C2 C1 C6 C11 -175.8(7) . . . . ?
C5 C4 C7 C9 -25.9(12) . . . . ?
C3 C4 C7 C9 156.2(9) . . . . ?
C5 C4 C7 C10 -146.9(10) . . . . ?
C3 C4 C7 C10 35.2(13) . . . . ?
C5 C4 C7 C8 93.5(12) . . . . ?
C3 C4 C7 C8 -84.5(11) . . . . ?
C5 C6 C11 C13 -91.6(10) . . . . ?
C1 C6 C11 C13 88.5(10) . . . . ?
Cr1 O2 C12 C13 91.1(9) . . . . ?
Cr1 O2 C12 C17 -86.8(8) . . . . ?
O2 C12 C13 C14 178.1(8) . . . . ?
C17 C12 C13 C14 -4.1(13) . . . . ?
O2 C12 C13 C11 -2.5(13) . . . . ?
C17 C12 C13 C11 175.3(8) . . . . ?
C6 C11 C13 C14 92.7(10) . . . . ?
C6 C11 C13 C12 -86.6(10) . . . . ?
C12 C13 C14 C15 1.0(14) . . . . ?
C11 C13 C14 C15 -178.4(8) . . . . ?
C13 C14 C15 C16 2.6(14) . . . . ?
C13 C14 C15 C18 -174.8(9) . . . . ?
C14 C15 C16 C17 -3.4(15) . . . . ?
C18 C15 C16 C17 174.1(9) . . . . ?
C15 C16 C17 C12 0.6(14) . . . . ?
C15 C16 C17 C22 173.8(9) . . . . ?
C13 C12 C17 C16 3.3(13) . . . . ?
O2 C12 C17 C16 -178.8(7) . . . . ?
C13 C12 C17 C22 -169.8(8) . . . . ?
O2 C12 C17 C22 8.1(12) . . . . ?
C16 C15 C18 C20 -152.9(11) . . . . ?
C14 C15 C18 C20 24.4(16) . . . . ?
C16 C15 C18 C19 72.5(14) . . . . ?
C14 C15 C18 C19 -110.2(13) . . . . ?
C16 C15 C18 C20X -132(2) . . . . ?
C14 C15 C18 C20X 45(2) . . . . ?
C16 C15 C18 C21X 14(3) . . . . ?
C14 C15 C18 C21X -169(2) . . . . ?
C16 C15 C18 C19X 118.4(19) . . . . ?
C14 C15 C18 C19X -64(2) . . . . ?
C16 C15 C18 C21 -37.1(14) . . . . ?
C14 C15 C18 C21 140.2(11) . . . . ?
C16 C17 C22 C24 -84.2(10) . . . . ?
C12 C17 C22 C24 88.5(10) . . . . ?
Cr1 O3 C23 C28 -85.2(9) . . . . ?
K1 O3 C23 C28 82.0(9) . . . . ?
Cr1 O3 C23 C24 91.2(7) . . . . ?
K1 O3 C23 C24 -101.6(7) . . . . ?
O3 C23 C24 C25 -175.6(7) . . . . ?
C28 C23 C24 C25 1.1(12) . . . . ?
O3 C23 C24 C22 -3.1(12) . . . . ?
C28 C23 C24 C22 173.5(8) . . . . ?
C17 C22 C24 C25 74.7(10) . . . . ?
C17 C22 C24 C23 -97.4(10) . . . . ?
C23 C24 C25 C26 -0.4(13) . . . . ?
C22 C24 C25 C26 -172.8(8) . . . . ?
C24 C25 C26 C27 -0.4(13) . . . . ?
C24 C25 C26 C29 174.0(8) . . . . ?
C25 C26 C27 C28 0.5(12) . . . . ?
C29 C26 C27 C28 -174.4(8) . . . . ?
O3 C23 C28 C27 175.4(7) . . . . ?
C24 C23 C28 C27 -1.1(12) . . . . ?
O3 C23 C28 C33 0.2(13) . . . . ?
C24 C23 C28 C33 -176.2(7) . . . . ?
C26 C27 C28 C23 0.2(13) . . . . ?
C26 C27 C28 C33 175.6(7) . . . . ?
C25 C26 C29 C32X 102(2) . . . . ?
C27 C26 C29 C32X -84(2) . . . . ?
C25 C26 C29 C30 -89.0(15) . . . . ?
C27 C26 C29 C30 85.2(15) . . . . ?
C25 C26 C29 C30X -136(2) . . . . ?
C27 C26 C29 C30X 38(2) . . . . ?
C25 C26 C29 C32 149.9(12) . . . . ?
C27 C26 C29 C32 -35.9(14) . . . . ?
C25 C26 C29 C31 32.7(14) . . . . ?
C27 C26 C29 C31 -153.1(11) . . . . ?
C25 C26 C29 C31X -16(2) . . . . ?
C27 C26 C29 C31X 158(2) . . . . ?
C23 C28 C33 C35 96.7(9) . . . . ?
C27 C28 C33 C35 -78.8(9) . . . . ?
Cr1 O4 C34 C35 90.3(8) . . . . ?
Cr1 O4 C34 C39 -91.4(8) . . . . ?
O4 C34 C35 C36 178.4(7) . . . . ?
C39 C34 C35 C36 0.0(11) . . . . ?
O4 C34 C35 C33 -6.9(11) . . . . ?
C39 C34 C35 C33 174.7(7) . . . . ?
C28 C33 C35 C36 88.0(9) . . . . ?
C28 C33 C35 C34 -86.6(9) . . . . ?
C34 C35 C36 C37 -0.3(12) . . . . ?
C33 C35 C36 C37 -174.9(8) . . . . ?
C35 C36 C37 C38 0.5(12) . . . . ?
C35 C36 C37 C40 -179.8(8) . . . . ?
C36 C37 C38 C39 -0.5(12) . . . . ?
C40 C37 C38 C39 179.9(8) . . . . ?
C37 C38 C39 C34 0.2(12) . . . . ?
C37 C38 C39 C44 175.8(7) . . . . ?
O4 C34 C39 C38 -178.3(7) . . . . ?
C35 C34 C39 C38 0.0(11) . . . . ?
O4 C34 C39 C44 5.9(11) . . . . ?
C35 C34 C39 C44 -175.7(7) . . . . ?
C36 C37 C40 C42 1.9(13) . . . . ?
C38 C37 C40 C42 -178.4(8) . . . . ?
C36 C37 C40 C41 -120.2(10) . . . . ?
C38 C37 C40 C41 59.5(11) . . . . ?
C36 C37 C40 C43 123.3(9) . . . . ?
C38 C37 C40 C43 -57.1(11) . . . . ?
C38 C39 C44 C2 -82.8(9) . . . . ?
C34 C39 C44 C2 92.8(9) . . . . ?
C3 C2 C44 C39 81.8(9) . . . . ?
C1 C2 C44 C39 -95.7(9) . . . . ?
Cr1 O5 C45 C46 -92.3(9) . . . . ?
Cr2 O5 C45 C46 84.0(8) . . . . ?
Cr1 O5 C45 C50 89.2(10) . . . . ?
Cr2 O5 C45 C50 -94.5(8) . . . . ?
Cr1 O5 C45 K1 4.1(9) . . . . ?
Cr2 O5 C45 K1 -179.5(3) . . . . ?
O5 C45 C46 C47 179.4(7) . . . . ?
C50 C45 C46 C47 -2.0(12) . . . . ?
K1 C45 C46 C47 72.0(7) . . . . ?
O5 C45 C46 C88 -5.8(12) . . . . ?
C50 C45 C46 C88 172.7(7) . . . . ?
K1 C45 C46 C88 -113.3(7) . . . . ?
O5 C45 C46 K1 107.5(7) . . . . ?
C50 C45 C46 K1 -74.0(7) . . . . ?
C45 C46 C47 C48 1.2(13) . . . . ?
C88 C46 C47 C48 -173.5(8) . . . . ?
K1 C46 C47 C48 64.3(9) . . . . ?
C46 C47 C48 C49 0.3(13) . . . . ?
C46 C47 C48 C51 180.0(9) . . . . ?
C47 C48 C49 C50 -1.0(13) . . . . ?
C51 C48 C49 C50 179.3(9) . . . . ?
C47 C48 C49 K1 -65.2(8) . . . . ?
C51 C48 C49 K1 115.1(8) . . . . ?
C48 C49 C50 C45 0.2(13) . . . . ?
K1 C49 C50 C45 72.6(7) . . . . ?
C48 C49 C50 C55 174.0(8) . . . . ?
K1 C49 C50 C55 -113.7(7) . . . . ?
C48 C49 C50 K1 -72.4(8) . . . . ?
O5 C45 C50 C49 179.9(7) . . . . ?
C46 C45 C50 C49 1.3(12) . . . . ?
K1 C45 C50 C49 -77.8(8) . . . . ?
O5 C45 C50 C55 6.3(12) . . . . ?
C46 C45 C50 C55 -172.2(7) . . . . ?
K1 C45 C50 C55 108.7(7) . . . . ?
O5 C45 C50 K1 -102.3(7) . . . . ?
C46 C45 C50 K1 79.1(7) . . . . ?
C47 C48 C51 C52 120.1(13) . . . . ?
C49 C48 C51 C52 -60.2(15) . . . . ?
C47 C48 C51 C54 -8.4(16) . . . . ?
C49 C48 C51 C54 171.3(12) . . . . ?
C47 C48 C51 C52X 177.5(18) . . . . ?
C49 C48 C51 C52X -3(2) . . . . ?
C47 C48 C51 C53X -53.0(18) . . . . ?
C49 C48 C51 C53X 126.6(16) . . . . ?
C47 C48 C51 C54X 61.9(16) . . . . ?
C49 C48 C51 C54X -118.4(15) . . . . ?
C47 C48 C51 C53 -124.5(11) . . . . ?
C49 C48 C51 C53 55.2(13) . . . . ?
C49 C50 C55 C57 -88.2(10) . . . . ?
C45 C50 C55 C57 85.3(10) . . . . ?
K1 C50 C55 C57 173.6(5) . . . . ?
Cr2 O6 C56 C61 -84.3(8) . . . . ?
Cr2 O6 C56 C57 91.3(7) . . . . ?
O6 C56 C57 C58 -172.7(7) . . . . ?
C61 C56 C57 C58 2.9(11) . . . . ?
O6 C56 C57 C55 1.3(11) . . . . ?
C61 C56 C57 C55 176.9(7) . . . . ?
C50 C55 C57 C58 80.3(9) . . . . ?
C50 C55 C57 C56 -93.6(9) . . . . ?
C56 C57 C58 C59 -1.3(12) . . . . ?
C55 C57 C58 C59 -175.3(7) . . . . ?
C57 C58 C59 C60 -0.8(12) . . . . ?
C57 C58 C59 C62 178.0(8) . . . . ?
C58 C59 C60 C61 1.4(12) . . . . ?
C62 C59 C60 C61 -177.5(8) . . . . ?
C59 C60 C61 C56 0.2(12) . . . . ?
C59 C60 C61 C66 173.7(7) . . . . ?
O6 C56 C61 C60 173.3(7) . . . . ?
C57 C56 C61 C60 -2.4(11) . . . . ?
O6 C56 C61 C66 -0.1(11) . . . . ?
C57 C56 C61 C66 -175.7(7) . . . . ?
C58 C59 C62 C63X -35(3) . . . . ?
C60 C59 C62 C63X 144(3) . . . . ?
C58 C59 C62 C65X -157(3) . . . . ?
C60 C59 C62 C65X 22(3) . . . . ?
C58 C59 C62 C63 8.1(14) . . . . ?
C60 C59 C62 C63 -173.1(11) . . . . ?
C58 C59 C62 C65 -110.8(12) . . . . ?
C60 C59 C62 C65 67.9(13) . . . . ?
C58 C59 C62 C64X 82(2) . . . . ?
C60 C59 C62 C64X -99(2) . . . . ?
C58 C59 C62 C64 129.9(10) . . . . ?
C60 C59 C62 C64 -51.3(12) . . . . ?
C60 C61 C66 C68 -75.6(10) . . . . ?
C56 C61 C66 C68 97.8(9) . . . . ?
Cr2 O7 C67 C68 90.9(9) . . . . ?
Cr2 O7 C67 C72 -89.7(8) . . . . ?
O7 C67 C68 C69 179.3(8) . . . . ?
C72 C67 C68 C69 -0.1(12) . . . . ?
O7 C67 C68 C66 -7.5(12) . . . . ?
C72 C67 C68 C66 173.1(7) . . . . ?
C61 C66 C68 C69 82.6(10) . . . . ?
C61 C66 C68 C67 -90.7(9) . . . . ?
C67 C68 C69 C70 -0.3(13) . . . . ?
C66 C68 C69 C70 -173.4(8) . . . . ?
C68 C69 C70 C71 1.7(12) . . . . ?
C68 C69 C70 C73 175.7(8) . . . . ?
C69 C70 C71 C72 -3.1(13) . . . . ?
C73 C70 C71 C72 -177.2(9) . . . . ?
C70 C71 C72 C67 2.8(13) . . . . ?
C70 C71 C72 C77 175.0(8) . . . . ?
O7 C67 C72 C71 179.5(7) . . . . ?
C68 C67 C72 C71 -1.1(12) . . . . ?
O7 C67 C72 C77 7.5(12) . . . . ?
C68 C67 C72 C77 -173.1(8) . . . . ?
C71 C70 C73 C75 -58.1(12) . . . . ?
C69 C70 C73 C75 128.3(10) . . . . ?
C71 C70 C73 C76 -178.0(8) . . . . ?
C69 C70 C73 C76 8.4(13) . . . . ?
C71 C70 C73 C74 62.1(12) . . . . ?
C69 C70 C73 C74 -111.5(11) . . . . ?
C71 C72 C77 C79 -82.5(10) . . . . ?
C67 C72 C77 C79 89.2(9) . . . . ?
Cr2 O8 C78 C83 -91.1(8) . . . . ?
Cr2 O8 C78 C79 86.8(8) . . . . ?
O8 C78 C79 C80 -176.1(7) . . . . ?
C83 C78 C79 C80 1.8(12) . . . . ?
O8 C78 C79 C77 -1.1(12) . . . . ?
C83 C78 C79 C77 176.8(7) . . . . ?
C72 C77 C79 C80 81.7(10) . . . . ?
C72 C77 C79 C78 -93.1(9) . . . . ?
C78 C79 C80 C81 -0.9(13) . . . . ?
C77 C79 C80 C81 -175.8(8) . . . . ?
C79 C80 C81 C82 -1.3(13) . . . . ?
C79 C80 C81 C84 -177.8(8) . . . . ?
C80 C81 C82 C83 2.7(12) . . . . ?
C84 C81 C82 C83 179.1(8) . . . . ?
C81 C82 C83 C78 -1.8(12) . . . . ?
C81 C82 C83 C88 174.2(8) . . . . ?
O8 C78 C83 C82 177.4(7) . . . . ?
C79 C78 C83 C82 -0.5(12) . . . . ?
O8 C78 C83 C88 1.3(12) . . . . ?
C79 C78 C83 C88 -176.6(7) . . . . ?
C80 C81 C84 C87 -46.2(11) . . . . ?
C82 C81 C84 C87 137.6(8) . . . . ?
C80 C81 C84 C86 -166.9(8) . . . . ?
C82 C81 C84 C86 16.9(12) . . . . ?
C80 C81 C84 C85 73.5(10) . . . . ?
C82 C81 C84 C85 -102.7(9) . . . . ?
C82 C83 C88 C46 -79.9(10) . . . . ?
C78 C83 C88 C46 96.2(9) . . . . ?
C47 C46 C88 C83 83.1(10) . . . . ?
C45 C46 C88 C83 -91.5(9) . . . . ?
K1 C46 C88 C83 -173.7(5) . . . . ?
C23 O3 K1 N5 -17.1(7) . . . . ?
Cr1 O3 K1 N5 148.5(5) . . . . ?
C23 O3 K1 N6 82.7(6) . . . . ?
Cr1 O3 K1 N6 -111.6(4) . . . . ?
C23 O3 K1 N3 -94.3(7) . . . . ?
Cr1 O3 K1 N3 71.4(5) . . . . ?
C23 O3 K1 N4 9.6(10) . . . . ?
Cr1 O3 K1 N4 175.3(7) . . . . ?
C23 O3 K1 C45 -177.7(6) . . . . ?
Cr1 O3 K1 C45 -12.0(3) . . . . ?
C23 O3 K1 C50 158.8(6) . . . . ?
Cr1 O3 K1 C50 -35.6(3) . . . . ?
C23 O3 K1 C49 157.9(6) . . . . ?
Cr1 O3 K1 C49 -36.4(4) . . . . ?
C23 O3 K1 C46 -158.3(6) . . . . ?
Cr1 O3 K1 C46 7.4(3) . . . . ?
O5 C45 K1 O3 4.4(5) . . . . ?
C46 C45 K1 O3 125.8(5) . . . . ?
C50 C45 K1 O3 -112.6(5) . . . . ?
O5 C45 K1 N5 -37.2(10) . . . . ?
C46 C45 K1 N5 84.3(9) . . . . ?
C50 C45 K1 N5 -154.1(9) . . . . ?
O5 C45 K1 N6 89.8(5) . . . . ?
C46 C45 K1 N6 -148.7(5) . . . . ?
C50 C45 K1 N6 -27.1(5) . . . . ?
O5 C45 K1 N3 -106.1(6) . . . . ?
C46 C45 K1 N3 15.4(6) . . . . ?
C50 C45 K1 N3 137.0(6) . . . . ?
O5 C45 K1 N4 179.1(6) . . . . ?
C46 C45 K1 N4 -59.4(7) . . . . ?
C50 C45 K1 N4 62.2(7) . . . . ?
O5 C45 K1 C50 116.9(8) . . . . ?
C46 C45 K1 C50 -121.6(7) . . . . ?
O5 C45 K1 C49 147.7(6) . . . . ?
C46 C45 K1 C49 -90.8(5) . . . . ?
C50 C45 K1 C49 30.8(4) . . . . ?
O5 C45 K1 C46 -121.5(8) . . . . ?
C50 C45 K1 C46 121.6(7) . . . . ?
C49 C50 K1 O3 -178.0(5) . . . . ?
C45 C50 K1 O3 61.3(5) . . . . ?
C55 C50 K1 O3 -58.2(5) . . . . ?
C49 C50 K1 N5 -159(2) . . . . ?
C45 C50 K1 N5 80(2) . . . . ?
C55 C50 K1 N5 -40(2) . . . . ?
C49 C50 K1 N6 -87.0(5) . . . . ?
C45 C50 K1 N6 152.3(5) . . . . ?
C55 C50 K1 N6 32.8(6) . . . . ?
C49 C50 K1 N3 74.6(7) . . . . ?
C45 C50 K1 N3 -46.2(7) . . . . ?
C55 C50 K1 N3 -165.6(7) . . . . ?
C49 C50 K1 N4 -14.9(7) . . . . ?
C45 C50 K1 N4 -135.6(6) . . . . ?
C55 C50 K1 N4 104.9(7) . . . . ?
C49 C50 K1 C45 120.8(7) . . . . ?
C55 C50 K1 C45 -119.5(8) . . . . ?
C45 C50 K1 C49 -120.8(7) . . . . ?
C55 C50 K1 C49 119.8(8) . . . . ?
C49 C50 K1 C46 90.0(5) . . . . ?
C45 C50 K1 C46 -30.7(4) . . . . ?
C55 C50 K1 C46 -150.2(7) . . . . ?
C50 C49 K1 O3 2.1(5) . . . . ?
C48 C49 K1 O3 128.7(5) . . . . ?
C50 C49 K1 N5 158(2) . . . . ?
C48 C49 K1 N5 -75(2) . . . . ?
C50 C49 K1 N6 87.1(5) . . . . ?
C48 C49 K1 N6 -146.3(6) . . . . ?
C50 C49 K1 N3 -111.6(6) . . . . ?
C48 C49 K1 N3 15.1(7) . . . . ?
C50 C49 K1 N4 167.4(6) . . . . ?
C48 C49 K1 N4 -66.0(6) . . . . ?
C50 C49 K1 C45 -33.2(5) . . . . ?
C48 C49 K1 C45 93.5(6) . . . . ?
C48 C49 K1 C50 126.6(8) . . . . ?
C50 C49 K1 C46 -66.6(5) . . . . ?
C48 C49 K1 C46 60.1(5) . . . . ?
C47 C46 K1 O3 -172.9(5) . . . . ?
C45 C46 K1 O3 -49.8(5) . . . . ?
C88 C46 K1 O3 64.6(6) . . . . ?
C47 C46 K1 N5 108.4(7) . . . . ?
C45 C46 K1 N5 -128.5(7) . . . . ?
C88 C46 K1 N5 -14.2(9) . . . . ?
C47 C46 K1 N6 -87.3(6) . . . . ?
C45 C46 K1 N6 35.8(6) . . . . ?
C88 C46 K1 N6 150.1(6) . . . . ?
C47 C46 K1 N3 73.5(7) . . . . ?
C45 C46 K1 N3 -163.3(7) . . . . ?
C88 C46 K1 N3 -49.0(7) . . . . ?
C47 C46 K1 N4 14.0(7) . . . . ?
C45 C46 K1 N4 137.1(6) . . . . ?
C88 C46 K1 N4 -108.6(7) . . . . ?
C47 C46 K1 C45 -123.1(8) . . . . ?
C88 C46 K1 C45 114.3(8) . . . . ?
C47 C46 K1 C50 -90.7(6) . . . . ?
C45 C46 K1 C50 32.4(5) . . . . ?
C88 C46 K1 C50 146.8(7) . . . . ?
C47 C46 K1 C49 -57.9(5) . . . . ?
C45 C46 K1 C49 65.2(5) . . . . ?
C88 C46 K1 C49 179.5(7) . . . . ?
O3 K1 N3 C93 4.3(16) . . . . ?
N5 K1 N3 C93 -78.6(15) . . . . ?
N6 K1 N3 C93 -166.1(11) . . . . ?
N4 K1 N3 C93 -147.7(16) . . . . ?
C45 K1 N3 C93 72.9(15) . . . . ?
C50 K1 N3 C93 90.9(15) . . . . ?
C49 K1 N3 C93 114.0(15) . . . . ?
C46 K1 N3 C93 79.6(15) . . . . ?
O3 K1 N4 C95 11(2) . . . . ?
N5 K1 N4 C95 40.6(16) . . . . ?
N6 K1 N4 C95 -63.0(16) . . . . ?
N3 K1 N4 C95 122.8(17) . . . . ?
C45 K1 N4 C95 -158.2(14) . . . . ?
C50 K1 N4 C95 -131.4(15) . . . . ?
C49 K1 N4 C95 -137.4(16) . . . . ?
C46 K1 N4 C95 177.1(14) . . . . ?
O3 K1 N5 C97 67(3) . . . . ?
N6 K1 N5 C97 -21(3) . . . . ?
N3 K1 N5 C97 178(3) . . . . ?
N4 K1 N5 C97 -99(3) . . . . ?
C45 K1 N5 C97 106(3) . . . . ?
C50 K1 N5 C97 49(5) . . . . ?
C49 K1 N5 C97 -90(4) . . . . ?
C46 K1 N5 C97 145(3) . . . . ?
O3 K1 N6 C99 -1(3) . . . . ?
N5 K1 N6 C99 86(3) . . . . ?
N3 K1 N6 C99 170(3) . . . . ?
N4 K1 N6 C99 152(3) . . . . ?
C45 K1 N6 C99 -70(3) . . . . ?
C50 K1 N6 C99 -81(3) . . . . ?
C49 K1 N6 C99 -106(3) . . . . ?
C46 K1 N6 C99 -84(3) . . . . ?
O15 Cr4 O9 C101 10.9(8) . . . . ?
O16 Cr4 O9 C101 -84.4(8) . . . . ?
O13 Cr4 O9 C101 -176.0(8) . . . . ?
O14 Cr4 O9 C101 101.9(8) . . . . ?
N8 Cr4 O9 C101 166.3(12) . . . . ?
O15 Cr4 O9 Cr3 -170.2(2) . . . . ?
O16 Cr4 O9 Cr3 94.5(3) . . . . ?
O13 Cr4 O9 Cr3 2.9(2) . . . . ?
O14 Cr4 O9 Cr3 -79.2(2) . . . . ?
N8 Cr4 O9 Cr3 -14.8(15) . . . . ?
O12 Cr3 O9 C101 84.5(6) . . . . ?
O13 Cr3 O9 C101 176.1(6) . . . . ?
O10 Cr3 O9 C101 -95.9(6) . . . . ?
N7 Cr3 O9 C101 -5.6(6) . . . . ?
O12 Cr3 O9 Cr4 -94.6(3) . . . . ?
O13 Cr3 O9 Cr4 -3.0(2) . . . . ?
O10 Cr3 O9 Cr4 85.0(2) . . . . ?
N7 Cr3 O9 Cr4 175.2(3) . . . . ?
O11 Cr3 O10 C112 -90.3(6) . . . . ?
O13 Cr3 O10 C112 171.6(6) . . . . ?
O9 Cr3 O10 C112 92.0(6) . . . . ?
N7 Cr3 O10 C112 3.5(6) . . . . ?
O12 Cr3 O11 C123 -90.8(5) . . . . ?
O13 Cr3 O11 C123 177.0(5) . . . . ?
O10 Cr3 O11 C123 89.8(5) . . . . ?
N7 Cr3 O11 C123 -0.5(5) . . . . ?
O12 Cr3 O11 K2 79.4(3) . . . . ?
O13 Cr3 O11 K2 -12.8(3) . . . . ?
O10 Cr3 O11 K2 -99.9(3) . . . . ?
N7 Cr3 O11 K2 169.8(3) . . . . ?
O11 Cr3 O12 C134 93.8(6) . . . . ?
O13 Cr3 O12 C134 -167.9(6) . . . . ?
O9 Cr3 O12 C134 -88.5(6) . . . . ?
N7 Cr3 O12 C134 -0.1(6) . . . . ?
O12 Cr3 O13 C145 -86.0(8) . . . . ?
O11 Cr3 O13 C145 6.1(8) . . . . ?
O10 Cr3 O13 C145 98.5(8) . . . . ?
O9 Cr3 O13 C145 -177.6(8) . . . . ?
N7 Cr3 O13 C145 174.2(11) . . . . ?
O12 Cr3 O13 Cr4 94.4(2) . . . . ?
O11 Cr3 O13 Cr4 -173.5(2) . . . . ?
O10 Cr3 O13 Cr4 -81.1(2) . . . . ?
O9 Cr3 O13 Cr4 2.8(2) . . . . ?
N7 Cr3 O13 Cr4 -5.4(13) . . . . ?
O16 Cr4 O13 C145 86.4(6) . . . . ?
O9 Cr4 O13 C145 177.3(6) . . . . ?
O14 Cr4 O13 C145 -94.1(6) . . . . ?
N8 Cr4 O13 C145 -6.2(6) . . . . ?
O16 Cr4 O13 Cr3 -93.9(3) . . . . ?
O9 Cr4 O13 Cr3 -3.0(2) . . . . ?
O14 Cr4 O13 Cr3 85.5(2) . . . . ?
N8 Cr4 O13 Cr3 173.5(3) . . . . ?
O15 Cr4 O14 C156 -88.0(6) . . . . ?
O9 Cr4 O14 C156 174.7(6) . . . . ?
O13 Cr4 O14 C156 95.1(6) . . . . ?
N8 Cr4 O14 C156 5.2(6) . . . . ?
O16 Cr4 O15 C167 -87.7(6) . . . . ?
O9 Cr4 O15 C167 -179.6(6) . . . . ?
O14 Cr4 O15 C167 93.2(6) . . . . ?
N8 Cr4 O15 C167 5.2(6) . . . . ?
O15 Cr4 O16 C178 91.3(6) . . . . ?
O9 Cr4 O16 C178 -171.3(6) . . . . ?
O13 Cr4 O16 C178 -91.9(6) . . . . ?
N8 Cr4 O16 C178 -2.3(6) . . . . ?
Cr4 O9 C101 C106 -87.4(10) . . . . ?
Cr3 O9 C101 C106 93.8(8) . . . . ?
Cr4 O9 C101 C102 94.3(9) . . . . ?
Cr3 O9 C101 C102 -84.5(8) . . . . ?
O9 C101 C102 C103 179.5(7) . . . . ?
C106 C101 C102 C103 1.2(12) . . . . ?
O9 C101 C102 C144 3.7(12) . . . . ?
C106 C101 C102 C144 -174.7(7) . . . . ?
C101 C102 C103 C104 0.4(13) . . . . ?
C144 C102 C103 C104 176.2(8) . . . . ?
C102 C103 C104 C105 -1.1(13) . . . . ?
C102 C103 C104 C107 176.2(9) . . . . ?
C103 C104 C105 C106 0.4(13) . . . . ?
C107 C104 C105 C106 -177.2(8) . . . . ?
C104 C105 C106 C101 1.1(13) . . . . ?
C104 C105 C106 C111 -176.5(8) . . . . ?
O9 C101 C106 C105 179.8(7) . . . . ?
C102 C101 C106 C105 -1.9(12) . . . . ?
O9 C101 C106 C111 -2.7(12) . . . . ?
C102 C101 C106 C111 175.7(7) . . . . ?
C103 C104 C107 C109 127.5(10) . . . . ?
C105 C104 C107 C109 -55.2(12) . . . . ?
C103 C104 C107 C108 -111.8(10) . . . . ?
C105 C104 C107 C108 65.5(11) . . . . ?
C103 C104 C107 C110 6.4(13) . . . . ?
C105 C104 C107 C110 -176.2(8) . . . . ?
C105 C106 C111 C113 90.0(10) . . . . ?
C101 C106 C111 C113 -87.6(10) . . . . ?
Cr3 O10 C112 C113 -93.4(8) . . . . ?
Cr3 O10 C112 C117 88.1(7) . . . . ?
O10 C112 C113 C114 178.5(7) . . . . ?
C117 C112 C113 C114 -2.9(11) . . . . ?
O10 C112 C113 C111 4.7(11) . . . . ?
C117 C112 C113 C111 -176.7(7) . . . . ?
C106 C111 C113 C114 -84.9(10) . . . . ?
C106 C111 C113 C112 88.9(9) . . . . ?
C112 C113 C114 C115 3.8(12) . . . . ?
C111 C113 C114 C115 177.7(7) . . . . ?
C113 C114 C115 C116 -3.4(12) . . . . ?
C113 C114 C115 C118 179.1(8) . . . . ?
C114 C115 C116 C117 2.3(12) . . . . ?
C118 C115 C116 C117 179.8(8) . . . . ?
C115 C116 C117 C112 -1.7(12) . . . . ?
C115 C116 C117 C122 -174.4(7) . . . . ?
O10 C112 C117 C116 -179.5(7) . . . . ?
C113 C112 C117 C116 1.9(11) . . . . ?
O10 C112 C117 C122 -6.7(11) . . . . ?
C113 C112 C117 C122 174.7(7) . . . . ?
C114 C115 C118 C120 118.7(11) . . . . ?
C116 C115 C118 C120 -58.7(12) . . . . ?
C114 C115 C118 C121 -2.3(13) . . . . ?
C116 C115 C118 C121 -179.6(9) . . . . ?
C114 C115 C118 C119 -121.7(11) . . . . ?
C116 C115 C118 C119 61.0(13) . . . . ?
C116 C117 C122 C124 82.3(9) . . . . ?
C112 C117 C122 C124 -90.4(9) . . . . ?
Cr3 O11 C123 C124 -90.1(8) . . . . ?
K2 O11 C123 C124 99.2(8) . . . . ?
Cr3 O11 C123 C128 88.2(8) . . . . ?
K2 O11 C123 C128 -82.6(8) . . . . ?
O11 C123 C124 C125 177.7(7) . . . . ?
C128 C123 C124 C125 -0.6(12) . . . . ?
O11 C123 C124 C122 6.0(11) . . . . ?
C128 C123 C124 C122 -172.3(7) . . . . ?
C117 C122 C124 C125 -77.1(10) . . . . ?
C117 C122 C124 C123 94.8(9) . . . . ?
C123 C124 C125 C126 0.5(13) . . . . ?
C122 C124 C125 C126 172.4(8) . . . . ?
C124 C125 C126 C127 -0.4(12) . . . . ?
C124 C125 C126 C129 -176.4(8) . . . . ?
C125 C126 C127 C128 0.5(12) . . . . ?
C129 C126 C127 C128 176.5(8) . . . . ?
C126 C127 C128 C123 -0.6(12) . . . . ?
C126 C127 C128 C133 -175.3(8) . . . . ?
O11 C123 C128 C127 -177.7(7) . . . . ?
C124 C123 C128 C127 0.6(11) . . . . ?
O11 C123 C128 C133 -3.2(11) . . . . ?
C124 C123 C128 C133 175.1(7) . . . . ?
C125 C126 C129 C130 62.9(11) . . . . ?
C127 C126 C129 C130 -112.9(9) . . . . ?
C125 C126 C129 C131 -173.6(8) . . . . ?
C127 C126 C129 C131 10.7(12) . . . . ?
C125 C126 C129 C132 -56.4(11) . . . . ?
C127 C126 C129 C132 127.9(9) . . . . ?
C127 C128 C133 C135 80.8(10) . . . . ?
C123 C128 C133 C135 -93.6(9) . . . . ?
Cr3 O12 C134 C135 -88.5(9) . . . . ?
Cr3 O12 C134 C139 90.9(8) . . . . ?
O12 C134 C135 C136 -178.0(8) . . . . ?
C139 C134 C135 C136 2.6(12) . . . . ?
O12 C134 C135 C133 3.7(12) . . . . ?
C139 C134 C135 C133 -175.7(7) . . . . ?
C128 C133 C135 C136 -91.2(10) . . . . ?
C128 C133 C135 C134 87.0(10) . . . . ?
C134 C135 C136 C137 -1.4(13) . . . . ?
C133 C135 C136 C137 176.8(8) . . . . ?
C135 C136 C137 C138 -0.4(13) . . . . ?
C135 C136 C137 C140 178.3(8) . . . . ?
C136 C137 C138 C139 1.3(14) . . . . ?
C140 C137 C138 C139 -177.6(8) . . . . ?
C137 C138 C139 C134 -0.2(13) . . . . ?
C137 C138 C139 C144 -175.4(8) . . . . ?
O12 C134 C139 C138 178.8(8) . . . . ?
C135 C134 C139 C138 -1.8(12) . . . . ?
O12 C134 C139 C144 -5.9(12) . . . . ?
C135 C134 C139 C144 173.5(8) . . . . ?
C138 C137 C140 C143 -54.8(11) . . . . ?
C136 C137 C140 C143 126.5(9) . . . . ?
C138 C137 C140 C142 -174.3(9) . . . . ?
C136 C137 C140 C142 7.0(13) . . . . ?
C138 C137 C140 C141 65.2(11) . . . . ?
C136 C137 C140 C141 -113.5(10) . . . . ?
C103 C102 C144 C139 -82.3(10) . . . . ?
C101 C102 C144 C139 93.3(9) . . . . ?
C138 C139 C144 C102 83.5(10) . . . . ?
C134 C139 C144 C102 -91.6(9) . . . . ?
Cr3 O13 C145 C146 95.8(10) . . . . ?
Cr4 O13 C145 C146 -84.7(9) . . . . ?
Cr3 O13 C145 C150 -85.2(10) . . . . ?
Cr4 O13 C145 C150 94.3(8) . . . . ?
Cr3 O13 C145 K2 1.7(9) . . . . ?
Cr4 O13 C145 K2 -178.8(3) . . . . ?
O13 C145 C146 C147 -177.5(8) . . . . ?
C150 C145 C146 C147 3.4(13) . . . . ?
K2 C145 C146 C147 -70.7(8) . . . . ?
O13 C145 C146 C188 6.8(13) . . . . ?
C150 C145 C146 C188 -172.2(8) . . . . ?
K2 C145 C146 C188 113.6(8) . . . . ?
O13 C145 C146 K2 -106.8(8) . . . . ?
C150 C145 C146 K2 74.2(7) . . . . ?
C145 C146 C147 C148 -0.5(14) . . . . ?
C188 C146 C147 C148 175.4(8) . . . . ?
K2 C146 C147 C148 -64.4(8) . . . . ?
C145 C146 C147 K2 63.9(8) . . . . ?
C188 C146 C147 K2 -120.3(8) . . . . ?
C146 C147 C148 C149 -2.9(13) . . . . ?
K2 C147 C148 C149 -64.1(7) . . . . ?
C146 C147 C148 C151 178.0(9) . . . . ?
K2 C147 C148 C151 116.7(9) . . . . ?
C146 C147 C148 K2 61.3(8) . . . . ?
C147 C148 C149 C150 3.5(14) . . . . ?
C151 C148 C149 C150 -177.3(9) . . . . ?
K2 C148 C149 C150 -63.5(9) . . . . ?
C147 C148 C149 K2 67.0(7) . . . . ?
C151 C148 C149 K2 -113.8(8) . . . . ?
C148 C149 C150 C145 -0.7(14) . . . . ?
K2 C149 C150 C145 -69.5(7) . . . . ?
C148 C149 C150 C155 -178.4(8) . . . . ?
K2 C149 C150 C155 112.8(8) . . . . ?
C148 C149 C150 K2 68.8(9) . . . . ?
O13 C145 C150 C149 178.1(8) . . . . ?
C146 C145 C150 C149 -2.9(13) . . . . ?
K2 C145 C150 C149 74.6(7) . . . . ?
O13 C145 C150 C155 -4.3(13) . . . . ?
C146 C145 C150 C155 174.7(8) . . . . ?
K2 C145 C150 C155 -107.8(8) . . . . ?
O13 C145 C150 K2 103.5(7) . . . . ?
C146 C145 C150 K2 -77.5(8) . . . . ?
C149 C148 C151 C153 -173.1(9) . . . . ?
C147 C148 C151 C153 6.0(14) . . . . ?
K2 C148 C151 C153 100.3(9) . . . . ?
C149 C148 C151 C152 65.6(12) . . . . ?
C147 C148 C151 C152 -115.2(11) . . . . ?
K2 C148 C151 C152 -20.9(11) . . . . ?
C149 C148 C151 C154 -53.0(12) . . . . ?
C147 C148 C151 C154 126.1(10) . . . . ?
K2 C148 C151 C154 -139.6(7) . . . . ?
C149 C150 C155 C157 91.6(10) . . . . ?
C145 C150 C155 C157 -85.9(10) . . . . ?
K2 C150 C155 C157 -172.1(6) . . . . ?
Cr4 O14 C156 C161 83.5(9) . . . . ?
Cr4 O14 C156 C157 -94.1(9) . . . . ?
O14 C156 C157 C158 179.6(8) . . . . ?
C161 C156 C157 C158 2.0(14) . . . . ?
O14 C156 C157 C155 1.1(13) . . . . ?
C161 C156 C157 C155 -176.5(9) . . . . ?
C150 C155 C157 C158 -89.9(10) . . . . ?
C150 C155 C157 C156 88.5(10) . . . . ?
C156 C157 C158 C159 -0.5(14) . . . . ?
C155 C157 C158 C159 178.1(8) . . . . ?
C157 C158 C159 C160 -0.4(14) . . . . ?
C157 C158 C159 C162 177.4(9) . . . . ?
C158 C159 C160 C161 -0.1(14) . . . . ?
C162 C159 C160 C161 -178.0(9) . . . . ?
C159 C160 C161 C156 1.5(14) . . . . ?
C159 C160 C161 C166 -176.3(9) . . . . ?
O14 C156 C161 C160 179.9(8) . . . . ?
C157 C156 C161 C160 -2.5(14) . . . . ?
O14 C156 C161 C166 -2.3(14) . . . . ?
C157 C156 C161 C166 175.3(9) . . . . ?
C160 C159 C162 C16C 3.8(18) . . . . ?
C158 C159 C162 C16C -174.0(16) . . . . ?
C160 C159 C162 C163 169.2(15) . . . . ?
C158 C159 C162 C163 -8.5(18) . . . . ?
C160 C159 C162 C16A -122.5(14) . . . . ?
C158 C159 C162 C16A 59.8(15) . . . . ?
C160 C159 C162 C165 -66.1(16) . . . . ?
C158 C159 C162 C165 116.2(15) . . . . ?
C160 C159 C162 C164 49.0(14) . . . . ?
C158 C159 C162 C164 -128.8(13) . . . . ?
C160 C159 C162 C16B 123.0(12) . . . . ?
C158 C159 C162 C16B -54.7(14) . . . . ?
C160 C161 C166 C168 83.7(11) . . . . ?
C156 C161 C166 C168 -94.1(11) . . . . ?
Cr4 O15 C167 C172 85.1(9) . . . . ?
Cr4 O15 C167 C168 -92.6(8) . . . . ?
O15 C167 C168 C169 176.5(8) . . . . ?
C172 C167 C168 C169 -1.3(13) . . . . ?
O15 C167 C168 C166 2.5(12) . . . . ?
C172 C167 C168 C166 -175.2(8) . . . . ?
C161 C166 C168 C169 -77.6(11) . . . . ?
C161 C166 C168 C167 96.2(9) . . . . ?
C167 C168 C169 C170 1.0(14) . . . . ?
C166 C168 C169 C170 174.8(8) . . . . ?
C168 C169 C170 C171 0.3(13) . . . . ?
C168 C169 C170 C173 -178.2(9) . . . . ?
C169 C170 C171 C172 -1.3(13) . . . . ?
C173 C170 C171 C172 177.2(9) . . . . ?
O15 C167 C172 C171 -177.4(8) . . . . ?
C168 C167 C172 C171 0.3(13) . . . . ?
O15 C167 C172 C177 -4.6(13) . . . . ?
C168 C167 C172 C177 173.1(8) . . . . ?
C170 C171 C172 C167 1.1(14) . . . . ?
C170 C171 C172 C177 -172.0(8) . . . . ?
C171 C170 C173 C175 -50.6(12) . . . . ?
C169 C170 C173 C175 127.8(10) . . . . ?
C171 C170 C173 C176 70.0(12) . . . . ?
C169 C170 C173 C176 -111.5(10) . . . . ?
C171 C170 C173 C174 -171.1(8) . . . . ?
C169 C170 C173 C174 7.3(13) . . . . ?
C167 C172 C177 C179 -92.2(10) . . . . ?
C171 C172 C177 C179 80.6(10) . . . . ?
Cr4 O16 C178 C183 92.1(7) . . . . ?
Cr4 O16 C178 C179 -87.3(8) . . . . ?
O16 C178 C179 C180 178.4(7) . . . . ?
C183 C178 C179 C180 -1.0(11) . . . . ?
O16 C178 C179 C177 2.7(11) . . . . ?
C183 C178 C179 C177 -176.7(7) . . . . ?
C172 C177 C179 C180 -83.3(10) . . . . ?
C172 C177 C179 C178 92.3(9) . . . . ?
C178 C179 C180 C181 0.9(12) . . . . ?
C177 C179 C180 C181 176.5(8) . . . . ?
C179 C180 C181 C182 -1.7(12) . . . . ?
C179 C180 C181 C184 178.8(8) . . . . ?
C180 C181 C182 C183 2.6(12) . . . . ?
C184 C181 C182 C183 -177.9(8) . . . . ?
C181 C182 C183 C178 -2.8(12) . . . . ?
C181 C182 C183 C188 -177.9(7) . . . . ?
O16 C178 C183 C182 -177.6(7) . . . . ?
C179 C178 C183 C182 1.8(11) . . . . ?
O16 C178 C183 C188 -2.4(11) . . . . ?
C179 C178 C183 C188 177.0(7) . . . . ?
C182 C181 C184 C187 -9.4(12) . . . . ?
C180 C181 C184 C187 170.1(8) . . . . ?
C182 C181 C184 C186 111.2(10) . . . . ?
C180 C181 C184 C186 -69.3(11) . . . . ?
C182 C181 C184 C185 -131.7(9) . . . . ?
C180 C181 C184 C185 47.8(11) . . . . ?
C182 C183 C188 C146 80.4(10) . . . . ?
C178 C183 C188 C146 -94.7(9) . . . . ?
C145 C146 C188 C183 89.6(10) . . . . ?
C147 C146 C188 C183 -86.2(10) . . . . ?
K2 C146 C188 C183 174.4(5) . . . . ?
C123 O11 K2 N10 16.7(7) . . . . ?
Cr3 O11 K2 N10 -153.0(5) . . . . ?
C123 O11 K2 N9 -78.0(6) . . . . ?
Cr3 O11 K2 N9 112.3(4) . . . . ?
C123 O11 K2 N11 89.6(6) . . . . ?
Cr3 O11 K2 N11 -80.1(4) . . . . ?
C123 O11 K2 C145 -179.0(6) . . . . ?
Cr3 O11 K2 C145 11.2(3) . . . . ?
C123 O11 K2 C150 -154.5(6) . . . . ?
Cr3 O11 K2 C150 35.8(3) . . . . ?
C123 O11 K2 C146 161.8(5) . . . . ?
Cr3 O11 K2 C146 -7.9(3) . . . . ?
C123 O11 K2 C149 -153.7(5) . . . . ?
Cr3 O11 K2 C149 36.6(3) . . . . ?
C123 O11 K2 C147 164.4(5) . . . . ?
Cr3 O11 K2 C147 -5.3(4) . . . . ?
C123 O11 K2 C148 -173.3(5) . . . . ?
Cr3 O11 K2 C148 17.0(4) . . . . ?
O13 C145 K2 O11 -6.5(5) . . . . ?
C146 C145 K2 O11 -126.6(5) . . . . ?
C150 C145 K2 O11 111.2(5) . . . . ?
O13 C145 K2 N10 38.6(12) . . . . ?
C146 C145 K2 N10 -81.5(11) . . . . ?
C150 C145 K2 N10 156.4(10) . . . . ?
O13 C145 K2 N9 -96.2(6) . . . . ?
C146 C145 K2 N9 143.7(5) . . . . ?
C150 C145 K2 N9 21.6(6) . . . . ?
O13 C145 K2 N11 114.6(6) . . . . ?
C146 C145 K2 N11 -5.5(7) . . . . ?
C150 C145 K2 N11 -127.6(6) . . . . ?
O13 C145 K2 C150 -117.8(8) . . . . ?
C146 C145 K2 C150 122.2(8) . . . . ?
O13 C145 K2 C146 120.1(8) . . . . ?
C150 C145 K2 C146 -122.2(8) . . . . ?
O13 C145 K2 C149 -149.0(7) . . . . ?
C146 C145 K2 C149 90.9(6) . . . . ?
C150 C145 K2 C149 -31.2(5) . . . . ?
O13 C145 K2 C147 149.6(7) . . . . ?
C146 C145 K2 C147 29.6(4) . . . . ?
C150 C145 K2 C147 -92.6(5) . . . . ?
O13 C145 K2 C148 180.0(7) . . . . ?
C146 C145 K2 C148 59.9(5) . . . . ?
C150 C145 K2 C148 -62.2(5) . . . . ?
C149 C150 K2 O11 177.9(5) . . . . ?
C145 C150 K2 O11 -62.6(5) . . . . ?
C155 C150 K2 O11 56.8(5) . . . . ?
C149 C150 K2 N10 120(3) . . . . ?
C145 C150 K2 N10 -121(3) . . . . ?
C155 C150 K2 N10 -1(3) . . . . ?
C149 C150 K2 N9 82.2(6) . . . . ?
C145 C150 K2 N9 -158.3(6) . . . . ?
C155 C150 K2 N9 -38.8(6) . . . . ?
C149 C150 K2 N11 -59.5(7) . . . . ?
C145 C150 K2 N11 60.0(7) . . . . ?
C155 C150 K2 N11 179.4(7) . . . . ?
C149 C150 K2 C145 -119.4(8) . . . . ?
C155 C150 K2 C145 119.5(8) . . . . ?
C149 C150 K2 C146 -89.4(6) . . . . ?
C145 C150 K2 C146 30.1(4) . . . . ?
C155 C150 K2 C146 149.5(7) . . . . ?
C145 C150 K2 C149 119.4(8) . . . . ?
C155 C150 K2 C149 -121.1(8) . . . . ?
C149 C150 K2 C147 -57.6(5) . . . . ?
C145 C150 K2 C147 61.9(5) . . . . ?
C155 C150 K2 C147 -178.7(7) . . . . ?
C149 C150 K2 C148 -26.3(5) . . . . ?
C145 C150 K2 C148 93.1(6) . . . . ?
C155 C150 K2 C148 -147.4(7) . . . . ?
C145 C146 K2 O11 49.3(5) . . . . ?
C147 C146 K2 O11 173.6(5) . . . . ?
C188 C146 K2 O11 -67.0(6) . . . . ?
C145 C146 K2 N10 138.6(8) . . . . ?
C147 C146 K2 N10 -97.1(8) . . . . ?
C188 C146 K2 N10 22.2(10) . . . . ?
C145 C146 K2 N9 -42.2(6) . . . . ?
C147 C146 K2 N9 82.1(6) . . . . ?
C188 C146 K2 N9 -158.5(6) . . . . ?
C145 C146 K2 N11 174.5(7) . . . . ?
C147 C146 K2 N11 -61.2(6) . . . . ?
C188 C146 K2 N11 58.2(7) . . . . ?
C147 C146 K2 C145 124.3(8) . . . . ?
C188 C146 K2 C145 -116.3(9) . . . . ?
C145 C146 K2 C150 -32.7(5) . . . . ?
C147 C146 K2 C150 91.6(6) . . . . ?
C188 C146 K2 C150 -149.0(7) . . . . ?
C145 C146 K2 C149 -65.5(5) . . . . ?
C147 C146 K2 C149 58.8(5) . . . . ?
C188 C146 K2 C149 178.2(7) . . . . ?
C145 C146 K2 C147 -124.3(8) . . . . ?
C188 C146 K2 C147 119.3(9) . . . . ?
C145 C146 K2 C148 -97.5(6) . . . . ?
C147 C146 K2 C148 26.8(5) . . . . ?
C188 C146 K2 C148 146.2(8) . . . . ?
C150 C149 K2 O11 -2.1(6) . . . . ?
C148 C149 K2 O11 -132.8(5) . . . . ?
C150 C149 K2 N10 -153.9(11) . . . . ?
C148 C149 K2 N10 75.4(12) . . . . ?
C150 C149 K2 N9 -91.9(6) . . . . ?
C148 C149 K2 N9 137.4(6) . . . . ?
C150 C149 K2 N11 127.7(7) . . . . ?
C148 C149 K2 N11 -3.0(7) . . . . ?
C150 C149 K2 C145 34.3(5) . . . . ?
C148 C149 K2 C145 -96.4(6) . . . . ?
C148 C149 K2 C150 -130.7(8) . . . . ?
C150 C149 K2 C146 67.5(5) . . . . ?
C148 C149 K2 C146 -63.2(5) . . . . ?
C150 C149 K2 C147 99.3(6) . . . . ?
C148 C149 K2 C147 -31.4(5) . . . . ?
C150 C149 K2 C148 130.7(8) . . . . ?
C146 C147 K2 O11 -6.7(5) . . . . ?
C148 C147 K2 O11 123.1(5) . . . . ?
C146 C147 K2 N10 114.7(9) . . . . ?
C148 C147 K2 N10 -115.5(9) . . . . ?
C146 C147 K2 N9 -109.9(5) . . . . ?
C148 C147 K2 N9 19.9(6) . . . . ?
C146 C147 K2 N11 112.1(7) . . . . ?
C148 C147 K2 N11 -118.1(7) . . . . ?
C146 C147 K2 C145 -30.4(5) . . . . ?
C148 C147 K2 C145 99.4(6) . . . . ?
C146 C147 K2 C150 -66.1(5) . . . . ?
C148 C147 K2 C150 63.7(5) . . . . ?
C148 C147 K2 C146 129.8(8) . . . . ?
C146 C147 K2 C149 -98.0(6) . . . . ?
C148 C147 K2 C149 31.8(5) . . . . ?
C146 C147 K2 C148 -129.8(8) . . . . ?
C149 C148 K2 O11 54.8(5) . . . . ?
C147 C148 K2 O11 -66.2(6) . . . . ?
C151 C148 K2 O11 171.8(6) . . . . ?
C149 C148 K2 N10 -142.9(9) . . . . ?
C147 C148 K2 N10 96.0(10) . . . . ?
C151 C148 K2 N10 -26.0(11) . . . . ?
C149 C148 K2 N9 -40.9(5) . . . . ?
C147 C148 K2 N9 -162.0(6) . . . . ?
C151 C148 K2 N9 76.1(7) . . . . ?
C149 C148 K2 N11 177.0(7) . . . . ?
C147 C148 K2 N11 55.9(7) . . . . ?
C151 C148 K2 N11 -66.0(8) . . . . ?
C149 C148 K2 C145 61.9(5) . . . . ?
C147 C148 K2 C145 -59.1(5) . . . . ?
C151 C148 K2 C145 178.9(8) . . . . ?
C149 C148 K2 C150 26.9(5) . . . . ?
C147 C148 K2 C150 -94.2(6) . . . . ?
C151 C148 K2 C150 143.9(8) . . . . ?
C149 C148 K2 C146 93.9(6) . . . . ?
C147 C148 K2 C146 -27.2(5) . . . . ?
C151 C148 K2 C146 -149.2(8) . . . . ?
C147 C148 K2 C149 -121.1(8) . . . . ?
C151 C148 K2 C149 117.0(9) . . . . ?
C149 C148 K2 C147 121.1(8) . . . . ?
C151 C148 K2 C147 -122.0(10) . . . . ?
O11 K2 N9 C193 -11(3) . . . . ?
N10 K2 N9 C193 -105(3) . . . . ?
N11 K2 N9 C193 -174(3) . . . . ?
C145 K2 N9 C193 60(3) . . . . ?
C150 K2 N9 C193 69(3) . . . . ?
C146 K2 N9 C193 76(3) . . . . ?
C149 K2 N9 C193 94(3) . . . . ?
C147 K2 N9 C193 102(3) . . . . ?
C148 K2 N9 C193 109(3) . . . . ?
O11 K2 N10 C195 -41(3) . . . . ?
N9 K2 N10 C195 53(3) . . . . ?
N11 K2 N10 C195 -165(3) . . . . ?
C145 K2 N10 C195 -83(3) . . . . ?
C150 K2 N10 C195 16(5) . . . . ?
C146 K2 N10 C195 -128(3) . . . . ?
C149 K2 N10 C195 112(3) . . . . ?
C147 K2 N10 C195 -167(2) . . . . ?
C148 K2 N10 C195 154(2) . . . . ?
O11 K2 N11 C197 -87(2) . . . . ?
N10 K2 N11 C197 -3(2) . . . . ?
N9 K2 N11 C197 73(2) . . . . ?
C145 K2 N11 C197 -161(2) . . . . ?
C150 K2 N11 C197 176(2) . . . . ?
C146 K2 N11 C197 -163(2) . . . . ?
C149 K2 N11 C197 155(2) . . . . ?
C147 K2 N11 C197 175(2) . . . . ?
C148 K2 N11 C197 154(2) . . . . ?
