# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Carl Redshaw'
_publ_contact_author_email       CARL.REDSHAW@UEA.AC.UK

_publ_section_title              
;
New structural motifs in chromium(III) calix[4 and
6]arene chemistry
;
loop_
_publ_author_name
'Carl Redshaw'
'Mark Elsegood'
'Damien M Homden'
'David L Hughes'
'Joseph Wright'

# Attachment 'Combined.cif.txt'

data_1
_database_code_depnum_ccdc_archive 'CCDC 697235'

_chemical_name_common            'Compound 1'
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H132 Cl2 Cr2 Li4 N4 O11, 2.25(C2 H3 N)'
_chemical_formula_sum            'C108.50 H138.75 Cl2 Cr2 Li4 N6.25 O11'
_chemical_formula_weight         1909.17

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'
Li Li -0.0003 0.0001 '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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8446(7)
_cell_length_b                   36.770(2)
_cell_length_c                   24.6560(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6211(11)
_cell_angle_gamma                90.00
_cell_volume                     10587.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    41766
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.21

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4062
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_process_details   '(SADABS v2.01; Sheldrick, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            66796
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18473
_reflns_number_gt                13989
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al</i>, 1993)'
_computing_publication_material  
;
Bruker SHELXTL, PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen <i>et al.</i>, 2004)
;

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1259P)^2^+60.4193P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18473
_refine_ls_number_parameters     1314
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.1020
_refine_ls_wR_factor_ref         0.2880
_refine_ls_wR_factor_gt          0.2674
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.35028(7) 0.46912(2) 0.74511(3) 0.0203(2) Uani 1 1 d . . .
Cr2 Cr 0.34042(7) 0.36826(2) 0.73696(3) 0.0193(2) Uani 1 1 d . . .
O1 O 0.2565(3) 0.46678(9) 0.80389(14) 0.0232(8) Uani 1 1 d . . .
O2 O 0.2225(3) 0.48915(9) 0.69342(14) 0.0220(7) Uani 1 1 d . . .
O3 O 0.4477(3) 0.46679(9) 0.68799(15) 0.0252(8) Uani 1 1 d . . .
O4 O 0.4806(3) 0.44842(10) 0.79848(15) 0.0270(8) Uani 1 1 d . . .
C1 C 0.2561(4) 0.49619(13) 0.8378(2) 0.0226(11) Uani 1 1 d . . .
C2 C 0.3361(5) 0.49890(14) 0.8865(2) 0.0264(11) Uani 1 1 d . . .
C3 C 0.3358(5) 0.52987(14) 0.9199(2) 0.0287(12) Uani 1 1 d . . .
H3 H 0.3891 0.5311 0.9532 0.034 Uiso 1 1 calc R . .
C4 C 0.2600(5) 0.55885(14) 0.9061(2) 0.0280(12) Uani 1 1 d . . .
C5 C 0.1825(5) 0.55586(14) 0.8574(2) 0.0255(11) Uani 1 1 d . . .
H5 H 0.1304 0.5753 0.8471 0.031 Uiso 1 1 calc R . .
C6 C 0.1779(4) 0.52513(14) 0.8224(2) 0.0238(11) Uani 1 1 d . . .
C7 C 0.2648(6) 0.59240(15) 0.9438(2) 0.0347(13) Uani 1 1 d . . .
C8 C 0.2448(11) 0.5814(2) 1.0006(4) 0.089(4) Uani 1 1 d . . .
H8A H 0.2347 0.6032 1.0221 0.133 Uiso 1 1 calc R . .
H8B H 0.3109 0.5675 1.0191 0.133 Uiso 1 1 calc R . .
H8C H 0.1758 0.5663 0.9973 0.133 Uiso 1 1 calc R . .
C9 C 0.1798(8) 0.6218(2) 0.9200(4) 0.076(3) Uani 1 1 d . . .
H9A H 0.1016 0.6123 0.9164 0.114 Uiso 1 1 calc R . .
H9B H 0.1953 0.6291 0.8837 0.114 Uiso 1 1 calc R . .
H9C H 0.1878 0.6429 0.9446 0.114 Uiso 1 1 calc R . .
C10 C 0.3834(7) 0.6104(2) 0.9495(4) 0.071(3) Uani 1 1 d . . .
H10A H 0.3852 0.6321 0.9727 0.106 Uiso 1 1 calc R . .
H10B H 0.3984 0.6174 0.9130 0.106 Uiso 1 1 calc R . .
H10C H 0.4421 0.5931 0.9663 0.106 Uiso 1 1 calc R . .
C11 C 0.0985(4) 0.52549(14) 0.7674(2) 0.0241(11) Uani 1 1 d . . .
H11A H 0.0257 0.5375 0.7717 0.029 Uiso 1 1 calc R . .
H11B H 0.0807 0.5001 0.7553 0.029 Uiso 1 1 calc R . .
C12 C 0.2139(4) 0.52591(14) 0.6892(2) 0.0217(10) Uani 1 1 d . . .
C13 C 0.1511(4) 0.54535(14) 0.7234(2) 0.0212(10) Uani 1 1 d . . .
C14 C 0.1439(5) 0.58336(14) 0.7182(2) 0.0258(11) Uani 1 1 d . . .
H14 H 0.1014 0.5965 0.7411 0.031 Uiso 1 1 calc R . .
C15 C 0.1970(5) 0.60227(14) 0.6807(2) 0.0254(11) Uani 1 1 d . . .
C16 C 0.2582(5) 0.58239(14) 0.6474(2) 0.0258(11) Uani 1 1 d . . .
H16 H 0.2941 0.5950 0.6213 0.031 Uiso 1 1 calc R . .
C17 C 0.2690(4) 0.54452(14) 0.6509(2) 0.0234(11) Uani 1 1 d . . .
C18 C 0.1891(5) 0.64415(15) 0.6733(2) 0.0324(13) Uani 1 1 d . . .
C19 C 0.1203(7) 0.66202(16) 0.7141(3) 0.0477(17) Uani 1 1 d . . .
H19A H 0.1194 0.6884 0.7089 0.072 Uiso 1 1 calc R . .
H19B H 0.1562 0.6562 0.7518 0.072 Uiso 1 1 calc R . .
H19C H 0.0416 0.6527 0.7074 0.072 Uiso 1 1 calc R . .
C20 C 0.3111(6) 0.66032(17) 0.6839(3) 0.0500(18) Uani 1 1 d . . .
H20A H 0.3565 0.6495 0.6582 0.075 Uiso 1 1 calc R . .
H20B H 0.3474 0.6550 0.7217 0.075 Uiso 1 1 calc R . .
H20C H 0.3069 0.6867 0.6783 0.075 Uiso 1 1 calc R . .
C21 C 0.1307(6) 0.65308(16) 0.6147(3) 0.0456(16) Uani 1 1 d . . .
H21A H 0.1748 0.6425 0.5884 0.068 Uiso 1 1 calc R . .
H21B H 0.1269 0.6795 0.6099 0.068 Uiso 1 1 calc R . .
H21C H 0.0530 0.6430 0.6084 0.068 Uiso 1 1 calc R . .
C22 C 0.3444(5) 0.52406(14) 0.6164(2) 0.0254(11) Uani 1 1 d . . .
H22A H 0.3174 0.4986 0.6112 0.031 Uiso 1 1 calc R . .
H22B H 0.3373 0.5355 0.5797 0.031 Uiso 1 1 calc R . .
C23 C 0.5145(4) 0.49602(13) 0.6799(2) 0.0250(11) Uani 1 1 d . . .
C24 C 0.4683(5) 0.52425(14) 0.6436(2) 0.0259(11) Uani 1 1 d . . .
C25 C 0.5376(5) 0.55383(15) 0.6363(3) 0.0331(13) Uani 1 1 d . . .
H25 H 0.5068 0.5728 0.6120 0.040 Uiso 1 1 calc R . .
C26 C 0.6508(6) 0.55679(16) 0.6632(3) 0.0406(15) Uani 1 1 d . A .
C27 C 0.6931(5) 0.52923(17) 0.6989(3) 0.0405(15) Uani 1 1 d . . .
H27 H 0.7696 0.5309 0.7178 0.049 Uiso 1 1 calc R . .
C28 C 0.6269(5) 0.49879(14) 0.7084(2) 0.0298(12) Uani 1 1 d . . .
C29 C 0.7231(6) 0.59018(19) 0.6529(4) 0.063(2) Uani 1 1 d DU . .
C30 C 0.8440(12) 0.5901(5) 0.6853(10) 0.105(8) Uani 0.580(16) 1 d PDU A 1
H30A H 0.8839 0.6122 0.6769 0.157 Uiso 0.580(16) 1 calc PR A 1
H30B H 0.8852 0.5687 0.6751 0.157 Uiso 0.580(16) 1 calc PR A 1
H30C H 0.8409 0.5893 0.7247 0.157 Uiso 0.580(16) 1 calc PR A 1
C31 C 0.7255(17) 0.5931(5) 0.5911(7) 0.095(6) Uani 0.580(16) 1 d PDU A 1
H31A H 0.6469 0.5941 0.5710 0.143 Uiso 0.580(16) 1 calc PR A 1
H31B H 0.7646 0.5718 0.5791 0.143 Uiso 0.580(16) 1 calc PR A 1
H31C H 0.7666 0.6152 0.5838 0.143 Uiso 0.580(16) 1 calc PR A 1
C32 C 0.6631(14) 0.6250(3) 0.6703(9) 0.084(5) Uani 0.580(16) 1 d PDU A 1
H32A H 0.5840 0.6259 0.6507 0.126 Uiso 0.580(16) 1 calc PR A 1
H32B H 0.7045 0.6466 0.6610 0.126 Uiso 0.580(16) 1 calc PR A 1
H32C H 0.6631 0.6245 0.7100 0.126 Uiso 0.580(16) 1 calc PR A 1
C30X C 0.8320(17) 0.5756(6) 0.6326(12) 0.086(7) Uani 0.420(16) 1 d PDU A 2
H30D H 0.8691 0.5573 0.6584 0.128 Uiso 0.420(16) 1 calc PR A 2
H30E H 0.8852 0.5957 0.6303 0.128 Uiso 0.420(16) 1 calc PR A 2
H30F H 0.8102 0.5646 0.5961 0.128 Uiso 0.420(16) 1 calc PR A 2
C31X C 0.662(2) 0.6175(6) 0.6138(13) 0.118(11) Uani 0.420(16) 1 d PDU A 2
H31D H 0.7141 0.6378 0.6099 0.177 Uiso 0.420(16) 1 calc PR A 2
H31E H 0.5951 0.6267 0.6279 0.177 Uiso 0.420(16) 1 calc PR A 2
H31F H 0.6379 0.6061 0.5778 0.177 Uiso 0.420(16) 1 calc PR A 2
C32X C 0.771(2) 0.6062(6) 0.7105(7) 0.095(8) Uani 0.420(16) 1 d PDU A 2
H32D H 0.8076 0.5869 0.7345 0.142 Uiso 0.420(16) 1 calc PR A 2
H32E H 0.7085 0.6169 0.7265 0.142 Uiso 0.420(16) 1 calc PR A 2
H32F H 0.8280 0.6251 0.7066 0.142 Uiso 0.420(16) 1 calc PR A 2
C33 C 0.6763(5) 0.47031(16) 0.7518(3) 0.0348(13) Uani 1 1 d . . .
H33A H 0.6387 0.4466 0.7422 0.042 Uiso 1 1 calc R . .
H33B H 0.7592 0.4673 0.7513 0.042 Uiso 1 1 calc R . .
C34 C 0.5623(5) 0.46942(15) 0.8304(2) 0.0289(12) Uani 1 1 d . . .
C35 C 0.6587(5) 0.48141(16) 0.8095(3) 0.0341(13) Uani 1 1 d . . .
C36 C 0.7336(6) 0.50484(19) 0.8417(3) 0.0458(16) Uani 1 1 d . . .
H36 H 0.7993 0.5131 0.8279 0.055 Uiso 1 1 calc R . .
C37 C 0.7168(6) 0.5167(2) 0.8929(3) 0.0520(19) Uani 1 1 d . B .
C38 C 0.6202(6) 0.50449(17) 0.9129(3) 0.0402(15) Uani 1 1 d . . .
H38 H 0.6079 0.5122 0.9483 0.048 Uiso 1 1 calc R . .
C39 C 0.5407(5) 0.48112(15) 0.8821(2) 0.0322(13) Uani 1 1 d . . .
C40 C 0.8014(8) 0.5431(3) 0.9276(3) 0.079(3) Uani 1 1 d DU . .
C41 C 0.7815(16) 0.5467(5) 0.9858(5) 0.112(5) Uani 0.683(14) 1 d PDU B 1
H41A H 0.7759 0.5224 1.0016 0.168 Uiso 0.683(14) 1 calc PR B 1
H41B H 0.7100 0.5600 0.9864 0.168 Uiso 0.683(14) 1 calc PR B 1
H41C H 0.8454 0.5599 1.0074 0.168 Uiso 0.683(14) 1 calc PR B 1
C42 C 0.9249(12) 0.5220(5) 0.9364(7) 0.111(5) Uani 0.683(14) 1 d PDU B 1
H42A H 0.9183 0.4988 0.9554 0.167 Uiso 0.683(14) 1 calc PR B 1
H42B H 0.9831 0.5372 0.9586 0.167 Uiso 0.683(14) 1 calc PR B 1
H42C H 0.9473 0.5173 0.9006 0.167 Uiso 0.683(14) 1 calc PR B 1
C43 C 0.8201(17) 0.5758(4) 0.8952(6) 0.094(5) Uani 0.683(14) 1 d PDU B 1
H43A H 0.8750 0.5919 0.9176 0.140 Uiso 0.683(14) 1 calc PR B 1
H43B H 0.7473 0.5886 0.8843 0.140 Uiso 0.683(14) 1 calc PR B 1
H43C H 0.8504 0.5685 0.8622 0.140 Uiso 0.683(14) 1 calc PR B 1
C41X C 0.7305(19) 0.5754(6) 0.9462(12) 0.089(7) Uani 0.317(14) 1 d PDU B 2
H41D H 0.7825 0.5926 0.9681 0.133 Uiso 0.317(14) 1 calc PR B 2
H41E H 0.6758 0.5660 0.9685 0.133 Uiso 0.317(14) 1 calc PR B 2
H41F H 0.6890 0.5878 0.9137 0.133 Uiso 0.317(14) 1 calc PR B 2
C42X C 0.863(3) 0.5252(8) 0.9816(10) 0.095(8) Uani 0.317(14) 1 d PDU B 2
H42D H 0.9152 0.5428 1.0024 0.143 Uiso 0.317(14) 1 calc PR B 2
H42E H 0.9062 0.5039 0.9727 0.143 Uiso 0.317(14) 1 calc PR B 2
H42F H 0.8057 0.5175 1.0038 0.143 Uiso 0.317(14) 1 calc PR B 2
C43X C 0.887(3) 0.5597(12) 0.8963(15) 0.120(10) Uani 0.317(14) 1 d PDU B 2
H43D H 0.9396 0.5754 0.9210 0.180 Uiso 0.317(14) 1 calc PR B 2
H43E H 0.8471 0.5742 0.8657 0.180 Uiso 0.317(14) 1 calc PR B 2
H43F H 0.9311 0.5404 0.8820 0.180 Uiso 0.317(14) 1 calc PR B 2
C44 C 0.4298(5) 0.47039(15) 0.9022(2) 0.0288(12) Uani 1 1 d . . .
H44A H 0.4030 0.4467 0.8860 0.035 Uiso 1 1 calc R . .
H44B H 0.4452 0.4676 0.9427 0.035 Uiso 1 1 calc R . .
O5 O 0.2506(3) 0.37060(9) 0.79726(14) 0.0215(7) Uani 1 1 d . . .
O6 O 0.2039(3) 0.35287(9) 0.68561(14) 0.0226(8) Uani 1 1 d . . .
O7 O 0.4344(3) 0.36976(9) 0.67787(14) 0.0221(7) Uani 1 1 d . . .
O8 O 0.4800(3) 0.38401(9) 0.78844(14) 0.0241(8) Uani 1 1 d . . .
C45 C 0.2455(4) 0.34032(13) 0.8285(2) 0.0220(11) Uani 1 1 d . . .
C46 C 0.3295(5) 0.33428(14) 0.8756(2) 0.0241(11) Uani 1 1 d . . .
C47 C 0.3253(5) 0.30171(15) 0.9053(2) 0.0282(12) Uani 1 1 d . . .
H47 H 0.3811 0.2979 0.9372 0.034 Uiso 1 1 calc R . .
C48 C 0.2432(5) 0.27489(14) 0.8900(2) 0.0258(11) Uani 1 1 d . . .
C49 C 0.1617(5) 0.28148(14) 0.8433(2) 0.0266(11) Uani 1 1 d . . .
H49 H 0.1043 0.2637 0.8321 0.032 Uiso 1 1 calc R . .
C50 C 0.1613(4) 0.31337(14) 0.8121(2) 0.0224(11) Uani 1 1 d . . .
C51 C 0.2408(5) 0.24062(16) 0.9254(2) 0.0329(13) Uani 1 1 d . . .
C52 C 0.1661(6) 0.21051(17) 0.8952(3) 0.0461(16) Uani 1 1 d . . .
H52A H 0.0869 0.2192 0.8857 0.069 Uiso 1 1 calc R . .
H52B H 0.1684 0.1891 0.9190 0.069 Uiso 1 1 calc R . .
H52C H 0.1950 0.2040 0.8615 0.069 Uiso 1 1 calc R . .
C53 C 0.3610(6) 0.2251(2) 0.9435(3) 0.0546(19) Uani 1 1 d . . .
H53A H 0.3950 0.2192 0.9110 0.082 Uiso 1 1 calc R . .
H53B H 0.3563 0.2030 0.9653 0.082 Uiso 1 1 calc R . .
H53C H 0.4087 0.2432 0.9659 0.082 Uiso 1 1 calc R . .
C54 C 0.1902(6) 0.25150(19) 0.9770(3) 0.0460(16) Uani 1 1 d . . .
H54A H 0.2427 0.2683 0.9996 0.069 Uiso 1 1 calc R . .
H54B H 0.1798 0.2297 0.9985 0.069 Uiso 1 1 calc R . .
H54C H 0.1160 0.2634 0.9657 0.069 Uiso 1 1 calc R . .
C55 C 0.0765(4) 0.31690(14) 0.7585(2) 0.0247(11) Uani 1 1 d . . .
H55A H 0.0018 0.3065 0.7635 0.030 Uiso 1 1 calc R . .
H55B H 0.0646 0.3430 0.7491 0.030 Uiso 1 1 calc R . .
C56 C 0.1836(4) 0.31676(13) 0.6777(2) 0.0227(11) Uani 1 1 d . . .
C57 C 0.1193(4) 0.29735(14) 0.7114(2) 0.0237(11) Uani 1 1 d . . .
C58 C 0.1036(4) 0.26001(14) 0.7035(2) 0.0252(11) Uani 1 1 d . . .
H58 H 0.0588 0.2473 0.7258 0.030 Uiso 1 1 calc R . .
C59 C 0.1508(5) 0.24049(14) 0.6639(2) 0.0264(11) Uani 1 1 d . . .
C60 C 0.2140(5) 0.26070(14) 0.6308(2) 0.0262(11) Uani 1 1 d . . .
H60 H 0.2461 0.2483 0.6032 0.031 Uiso 1 1 calc R . .
C61 C 0.2315(5) 0.29804(14) 0.6369(2) 0.0238(11) Uani 1 1 d . . .
C62 C 0.1360(5) 0.19922(15) 0.6547(2) 0.0334(13) Uani 1 1 d . . .
C63 C 0.2545(6) 0.18099(17) 0.6583(4) 0.055(2) Uani 1 1 d . . .
H63A H 0.3019 0.1870 0.6937 0.082 Uiso 1 1 calc R . .
H63B H 0.2919 0.1898 0.6283 0.082 Uiso 1 1 calc R . .
H63C H 0.2449 0.1546 0.6553 0.082 Uiso 1 1 calc R . .
C64 C 0.0647(6) 0.19196(18) 0.5977(3) 0.0464(17) Uani 1 1 d . . .
H64A H 0.0620 0.1657 0.5905 0.070 Uiso 1 1 calc R . .
H64B H 0.1000 0.2043 0.5695 0.070 Uiso 1 1 calc R . .
H64C H -0.0132 0.2012 0.5967 0.070 Uiso 1 1 calc R . .
C65 C 0.0759(6) 0.18110(16) 0.6985(3) 0.0419(15) Uani 1 1 d . . .
H65A H 0.1208 0.1853 0.7351 0.063 Uiso 1 1 calc R . .
H65B H 0.0694 0.1549 0.6915 0.063 Uiso 1 1 calc R . .
H65C H -0.0007 0.1915 0.6968 0.063 Uiso 1 1 calc R . .
C66 C 0.3100(5) 0.31794(14) 0.6035(2) 0.0242(11) Uani 1 1 d . . .
H66A H 0.2983 0.3082 0.5655 0.029 Uiso 1 1 calc R . .
H66B H 0.2907 0.3442 0.6016 0.029 Uiso 1 1 calc R . .
C67 C 0.4905(5) 0.33914(14) 0.6671(2) 0.0237(11) Uani 1 1 d . . .
C68 C 0.4346(5) 0.31302(14) 0.6299(2) 0.0243(11) Uani 1 1 d . . .
C69 C 0.4911(5) 0.28096(14) 0.6207(2) 0.0278(12) Uani 1 1 d . . .
H69 H 0.4522 0.2638 0.5955 0.033 Uiso 1 1 calc R . .
C70 C 0.6019(5) 0.27285(15) 0.6468(2) 0.0324(13) Uani 1 1 d . . .
C71 C 0.6563(5) 0.29930(15) 0.6830(2) 0.0307(12) Uani 1 1 d . . .
H71 H 0.7326 0.2949 0.7009 0.037 Uiso 1 1 calc R . .
C72 C 0.6029(5) 0.33192(15) 0.6939(2) 0.0265(11) Uani 1 1 d . . .
C73 C 0.6564(6) 0.23560(17) 0.6378(3) 0.0406(15) Uani 1 1 d . . .
C74 C 0.5912(8) 0.2057(2) 0.6635(4) 0.070(3) Uani 1 1 d . . .
H74A H 0.6021 0.2091 0.7035 0.106 Uiso 1 1 calc R . .
H74B H 0.6205 0.1818 0.6551 0.106 Uiso 1 1 calc R . .
H74C H 0.5094 0.2073 0.6483 0.106 Uiso 1 1 calc R . .
C75 C 0.6471(7) 0.2280(2) 0.5760(3) 0.058(2) Uani 1 1 d . . .
H75A H 0.5664 0.2286 0.5586 0.086 Uiso 1 1 calc R . .
H75B H 0.6791 0.2039 0.5707 0.086 Uiso 1 1 calc R . .
H75C H 0.6898 0.2465 0.5593 0.086 Uiso 1 1 calc R . .
C76 C 0.7807(7) 0.2331(2) 0.6649(4) 0.068(2) Uani 1 1 d . . .
H76A H 0.8253 0.2517 0.6494 0.102 Uiso 1 1 calc R . .
H76B H 0.8106 0.2089 0.6581 0.102 Uiso 1 1 calc R . .
H76C H 0.7866 0.2369 0.7046 0.102 Uiso 1 1 calc R . .
C77 C 0.6647(5) 0.35780(15) 0.7382(2) 0.0271(11) Uani 1 1 d . . .
H77A H 0.7476 0.3580 0.7364 0.032 Uiso 1 1 calc R . .
H77B H 0.6352 0.3828 0.7306 0.032 Uiso 1 1 calc R . .
C78 C 0.5556(4) 0.36041(13) 0.8187(2) 0.0210(10) Uani 1 1 d . . .
C79 C 0.6479(4) 0.34670(14) 0.7956(2) 0.0239(11) Uani 1 1 d . . .
C80 C 0.7202(4) 0.32103(14) 0.8260(2) 0.0259(11) Uani 1 1 d . . .
H80 H 0.7825 0.3113 0.8109 0.031 Uiso 1 1 calc R . .
C81 C 0.7029(4) 0.30942(14) 0.8779(2) 0.0246(11) Uani 1 1 d . . .
C82 C 0.6111(4) 0.32363(14) 0.8996(2) 0.0251(11) Uani 1 1 d . . .
H82 H 0.5995 0.3160 0.9350 0.030 Uiso 1 1 calc R . .
C83 C 0.5351(4) 0.34891(14) 0.8703(2) 0.0226(11) Uani 1 1 d . . .
C84 C 0.7806(5) 0.28075(15) 0.9120(2) 0.0302(12) Uani 1 1 d . . .
C85 C 0.7077(5) 0.24865(16) 0.9254(3) 0.0391(14) Uani 1 1 d . . .
H85A H 0.6504 0.2573 0.9469 0.059 Uiso 1 1 calc R . .
H85B H 0.7570 0.2305 0.9468 0.059 Uiso 1 1 calc R . .
H85C H 0.6689 0.2376 0.8911 0.059 Uiso 1 1 calc R . .
C86 C 0.8406(6) 0.29774(18) 0.9657(3) 0.0416(15) Uani 1 1 d . . .
H86A H 0.8881 0.3182 0.9574 0.062 Uiso 1 1 calc R . .
H86B H 0.8891 0.2795 0.9871 0.062 Uiso 1 1 calc R . .
H86C H 0.7831 0.3065 0.9869 0.062 Uiso 1 1 calc R . .
C87 C 0.8717(5) 0.26581(19) 0.8805(3) 0.0437(16) Uani 1 1 d . . .
H87A H 0.8341 0.2533 0.8472 0.066 Uiso 1 1 calc R . .
H87B H 0.9211 0.2487 0.9039 0.066 Uiso 1 1 calc R . .
H87C H 0.9181 0.2859 0.8702 0.066 Uiso 1 1 calc R . .
C88 C 0.4276(4) 0.36081(14) 0.8922(2) 0.0244(11) Uani 1 1 d . . .
H88A H 0.4448 0.3625 0.9328 0.029 Uiso 1 1 calc R . .
H88B H 0.4043 0.3853 0.8777 0.029 Uiso 1 1 calc R . .
O9 O 0.2981(3) 0.41966(9) 0.72239(15) 0.0241(8) Uani 1 1 d . . .
N1 N 0.4113(4) 0.52078(12) 0.76947(18) 0.0241(9) Uani 1 1 d . . .
C89 C 0.4441(5) 0.54905(15) 0.7820(2) 0.0290(12) Uani 1 1 d . . .
C90 C 0.4881(8) 0.5852(2) 0.7977(4) 0.071(3) Uani 1 1 d . . .
H90A H 0.5418 0.5837 0.8325 0.107 Uiso 1 1 calc R . .
H90B H 0.4244 0.6013 0.8022 0.107 Uiso 1 1 calc R . .
H90C H 0.5277 0.5949 0.7690 0.107 Uiso 1 1 calc R . .
N2 N 0.3870(4) 0.31446(11) 0.75541(17) 0.0215(9) Uani 1 1 d . . .
C91 C 0.4125(5) 0.28543(14) 0.7675(2) 0.0257(11) Uani 1 1 d . . .
C92 C 0.4422(8) 0.24816(18) 0.7839(3) 0.061(2) Uani 1 1 d . . .
H92A H 0.3766 0.2364 0.7962 0.092 Uiso 1 1 calc R . .
H92B H 0.5077 0.2482 0.8140 0.092 Uiso 1 1 calc R . .
H92C H 0.4622 0.2348 0.7525 0.092 Uiso 1 1 calc R . .
Li1 Li 0.4280(12) 0.4202(3) 0.6508(4) 0.050(3) Uani 1 1 d . . .
N3 N 0.5784(11) 0.4244(2) 0.6148(4) 0.124(4) Uani 1 1 d U . .
C93 C 0.6665(11) 0.4372(3) 0.6097(4) 0.089(3) Uani 1 1 d U . .
C94 C 0.7678(10) 0.4562(4) 0.5987(5) 0.103(4) Uani 1 1 d U . .
Li2 Li 0.1761(8) 0.4193(3) 0.7903(5) 0.038(2) Uani 1 1 d . C .
O10 O 0.0633(4) 0.41614(12) 0.8417(2) 0.0493(12) Uani 1 1 d DU . .
C95 C 0.0149(9) 0.4476(3) 0.8622(5) 0.050(3) Uani 0.631(10) 1 d PDU C 1
H95A H -0.0208 0.4632 0.8313 0.060 Uiso 0.631(10) 1 calc PR C 1
H95B H 0.0752 0.4619 0.8855 0.060 Uiso 0.631(10) 1 calc PR C 1
C96 C -0.0730(10) 0.4356(3) 0.8950(5) 0.056(3) Uani 0.631(10) 1 d PDU C 1
H96A H -0.0393 0.4325 0.9343 0.068 Uiso 0.631(10) 1 calc PR C 1
H96B H -0.1369 0.4533 0.8920 0.068 Uiso 0.631(10) 1 calc PR C 1
C97 C -0.1103(10) 0.4019(3) 0.8705(5) 0.107(4) Uani 1 1 d DU . .
H97A H -0.1881 0.4046 0.8488 0.128 Uiso 0.631(10) 1 calc PR C 1
H97B H -0.1136 0.3835 0.8995 0.128 Uiso 0.631(10) 1 calc PR C 1
H97C H -0.1585 0.3801 0.8603 0.128 Uiso 0.369(10) 1 calc PR C 2
H97D H -0.1572 0.4211 0.8839 0.128 Uiso 0.369(10) 1 calc PR C 2
C98 C -0.0296(11) 0.3898(4) 0.8342(7) 0.068(4) Uani 0.631(10) 1 d PDU C 1
H98A H -0.0001 0.3651 0.8447 0.082 Uiso 0.631(10) 1 calc PR C 1
H98B H -0.0680 0.3893 0.7953 0.082 Uiso 0.631(10) 1 calc PR C 1
C95X C 0.0966(16) 0.4103(6) 0.8967(6) 0.074(5) Uani 0.369(10) 1 d PDU C 2
H95C H 0.1151 0.4335 0.9167 0.089 Uiso 0.369(10) 1 calc PR C 2
H95D H 0.1637 0.3939 0.9039 0.089 Uiso 0.369(10) 1 calc PR C 2
C96X C -0.008(2) 0.3929(8) 0.9122(9) 0.104(7) Uani 0.369(10) 1 d PDU C 2
H96C H 0.0029 0.3662 0.9144 0.125 Uiso 0.369(10) 1 calc PR C 2
H96D H -0.0189 0.4017 0.9489 0.125 Uiso 0.369(10) 1 calc PR C 2
C98X C -0.0568(12) 0.4147(10) 0.8245(8) 0.083(6) Uani 0.369(10) 1 d PDU C 2
H98C H -0.0755 0.3979 0.7928 0.100 Uiso 0.369(10) 1 calc PR C 2
H98D H -0.0862 0.4392 0.8128 0.100 Uiso 0.369(10) 1 calc PR C 2
Li3 Li 0.1083(12) 0.4646(3) 0.6442(5) 0.059(4) Uani 1 1 d . C .
N4 N 0.0223(6) 0.50078(17) 0.5870(3) 0.071(2) Uani 1 1 d . . .
C99 C 0.0207(7) 0.5266(2) 0.5628(3) 0.057(2) Uani 1 1 d . . .
C100 C 0.0211(9) 0.5612(2) 0.5323(4) 0.077(3) Uani 1 1 d . . .
H10D H 0.0060 0.5814 0.5559 0.116 Uiso 1 1 calc R . .
H10E H -0.0384 0.5604 0.4995 0.116 Uiso 1 1 calc R . .
H10F H 0.0961 0.5646 0.5211 0.116 Uiso 1 1 calc R . .
Cl1 Cl 0.2112(2) 0.42271(5) 0.59129(8) 0.0699(7) Uani 1 1 d . . .
Cl2 Cl 0.01747(16) 0.42443(4) 0.69784(8) 0.0546(5) Uani 1 1 d . . .
Li4 Li 0.1000(12) 0.3837(3) 0.6413(5) 0.057(4) Uani 1 1 d . C .
O11 O -0.0159(5) 0.35975(14) 0.5898(2) 0.0667(16) Uani 1 1 d . . .
C101 C -0.1124(10) 0.3439(3) 0.6061(5) 0.094(3) Uani 1 1 d . C .
H10G H -0.1739 0.3621 0.6067 0.113 Uiso 1 1 calc R . .
H10H H -0.0929 0.3327 0.6430 0.113 Uiso 1 1 calc R . .
C102 C -0.1485(18) 0.3149(5) 0.5618(8) 0.180(9) Uani 1 1 d . . .
H10I H -0.1703 0.2921 0.5788 0.215 Uiso 1 1 calc R C .
H10J H -0.2150 0.3235 0.5351 0.215 Uiso 1 1 calc R . .
C103 C -0.0554(12) 0.3089(3) 0.5355(6) 0.105(4) Uani 1 1 d . C .
H10K H -0.0810 0.3025 0.4963 0.126 Uiso 1 1 calc R . .
H10L H -0.0068 0.2889 0.5535 0.126 Uiso 1 1 calc R . .
C104 C 0.0065(9) 0.3429(3) 0.5404(4) 0.083(3) Uani 1 1 d . C .
H10M H 0.0896 0.3386 0.5425 0.099 Uiso 1 1 calc R . .
H10N H -0.0203 0.3587 0.5082 0.099 Uiso 1 1 calc R . .
N5 N 0.6520(19) 0.6551(8) 0.9628(9) 0.256(10) Uani 1 1 d U . .
C105 C 0.7441(19) 0.6482(7) 0.9957(9) 0.173(7) Uani 1 1 d U . .
C106 C 0.8546(17) 0.6429(6) 1.0353(8) 0.183(7) Uani 1 1 d U . .
H10S H 0.8760 0.6658 1.0548 0.274 Uiso 1 1 calc R . .
H10T H 0.9152 0.6357 1.0149 0.274 Uiso 1 1 calc R . .
H10U H 0.8443 0.6239 1.0619 0.274 Uiso 1 1 calc R . .
N6 N 0.3247(13) 0.6044(4) 0.5160(5) 0.151(5) Uani 1 1 d D . .
C107 C 0.3869(16) 0.6226(4) 0.4979(5) 0.138(6) Uani 1 1 d D . .
C108 C 0.4618(15) 0.6452(4) 0.4720(5) 0.156(8) Uani 1 1 d D . .
H10P H 0.4293 0.6483 0.4331 0.234 Uiso 1 1 calc R . .
H10Q H 0.5370 0.6335 0.4753 0.234 Uiso 1 1 calc R . .
H10R H 0.4699 0.6690 0.4901 0.234 Uiso 1 1 calc R . .
N7 N 0.4661(16) 0.4787(5) 0.5040(8) 0.030 Uiso 0.25 1 d PD . .
C109 C 0.5241(16) 0.5006(7) 0.5035(11) 0.030 Uiso 0.25 1 d PD . .
C110 C 0.6060(18) 0.5277(6) 0.5024(9) 0.030 Uiso 0.25 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0225(4) 0.0106(4) 0.0273(4) 0.0012(3) 0.0026(3) -0.0008(3)
Cr2 0.0231(4) 0.0114(4) 0.0237(4) 0.0011(3) 0.0046(3) 0.0014(3)
O1 0.032(2) 0.0091(16) 0.0269(18) -0.0006(13) 0.0016(15) -0.0024(14)
O2 0.0245(18) 0.0149(17) 0.0266(18) 0.0009(14) 0.0043(14) 0.0005(14)
O3 0.0267(19) 0.0133(17) 0.035(2) 0.0021(15) 0.0045(16) -0.0014(14)
O4 0.0257(19) 0.0181(18) 0.034(2) 0.0007(15) -0.0036(16) -0.0006(15)
C1 0.029(3) 0.011(2) 0.029(3) 0.0009(19) 0.010(2) -0.004(2)
C2 0.035(3) 0.016(3) 0.028(3) 0.004(2) 0.006(2) -0.005(2)
C3 0.039(3) 0.022(3) 0.024(3) -0.001(2) 0.003(2) -0.007(2)
C4 0.040(3) 0.014(3) 0.032(3) -0.002(2) 0.013(2) -0.006(2)
C5 0.029(3) 0.018(3) 0.032(3) 0.000(2) 0.013(2) -0.001(2)
C6 0.029(3) 0.017(2) 0.029(3) 0.000(2) 0.013(2) -0.004(2)
C7 0.049(4) 0.019(3) 0.037(3) -0.008(2) 0.010(3) -0.002(2)
C8 0.173(11) 0.051(5) 0.054(5) -0.020(4) 0.056(6) -0.018(6)
C9 0.083(6) 0.045(5) 0.093(7) -0.035(4) -0.007(5) 0.021(4)
C10 0.064(5) 0.046(5) 0.103(7) -0.035(5) 0.015(5) -0.014(4)
C11 0.024(3) 0.017(3) 0.032(3) 0.001(2) 0.009(2) -0.001(2)
C12 0.020(2) 0.018(3) 0.026(3) 0.000(2) 0.001(2) -0.002(2)
C13 0.019(2) 0.019(3) 0.024(3) 0.001(2) 0.001(2) 0.002(2)
C14 0.031(3) 0.018(3) 0.029(3) -0.002(2) 0.005(2) 0.002(2)
C15 0.027(3) 0.019(3) 0.030(3) 0.000(2) 0.004(2) -0.002(2)
C16 0.032(3) 0.022(3) 0.024(3) 0.005(2) 0.006(2) -0.001(2)
C17 0.023(3) 0.023(3) 0.023(3) 0.002(2) 0.001(2) -0.002(2)
C18 0.045(3) 0.015(3) 0.039(3) 0.000(2) 0.011(3) 0.004(2)
C19 0.071(5) 0.017(3) 0.062(4) -0.004(3) 0.029(4) 0.004(3)
C20 0.054(4) 0.022(3) 0.073(5) -0.001(3) 0.008(4) -0.007(3)
C21 0.066(5) 0.019(3) 0.049(4) 0.008(3) 0.003(3) 0.007(3)
C22 0.037(3) 0.016(3) 0.026(3) 0.001(2) 0.012(2) 0.003(2)
C23 0.023(3) 0.014(2) 0.040(3) -0.001(2) 0.012(2) -0.001(2)
C24 0.029(3) 0.018(3) 0.034(3) -0.002(2) 0.014(2) 0.000(2)
C25 0.034(3) 0.021(3) 0.048(4) 0.001(2) 0.018(3) -0.003(2)
C26 0.041(4) 0.021(3) 0.063(4) 0.003(3) 0.020(3) -0.007(3)
C27 0.024(3) 0.033(3) 0.064(4) -0.005(3) 0.009(3) -0.006(3)
C28 0.028(3) 0.017(3) 0.046(3) 0.001(2) 0.013(2) 0.001(2)
C29 0.050(4) 0.037(4) 0.105(6) 0.005(4) 0.020(4) -0.021(3)
C30 0.051(8) 0.072(12) 0.184(18) 0.040(14) 0.000(10) -0.037(7)
C31 0.104(14) 0.072(12) 0.121(9) 0.025(9) 0.051(9) -0.042(11)
C32 0.094(11) 0.013(6) 0.147(15) 0.005(7) 0.027(11) -0.021(5)
C30X 0.072(12) 0.077(14) 0.120(19) -0.010(12) 0.053(13) -0.044(9)
C31X 0.100(16) 0.047(14) 0.20(2) 0.055(16) -0.003(17) -0.044(10)
C32X 0.11(2) 0.056(14) 0.125(13) -0.032(11) 0.046(12) -0.053(13)
C33 0.024(3) 0.025(3) 0.053(4) 0.000(3) 0.000(3) 0.003(2)
C34 0.025(3) 0.021(3) 0.037(3) 0.002(2) -0.008(2) 0.002(2)
C35 0.020(3) 0.031(3) 0.048(4) 0.003(3) -0.005(2) 0.003(2)
C36 0.031(3) 0.047(4) 0.054(4) 0.002(3) -0.006(3) -0.007(3)
C37 0.046(4) 0.049(4) 0.052(4) -0.001(3) -0.016(3) -0.015(3)
C38 0.044(4) 0.029(3) 0.041(3) 0.001(3) -0.011(3) -0.006(3)
C39 0.037(3) 0.020(3) 0.033(3) 0.005(2) -0.011(2) 0.001(2)
C40 0.083(5) 0.074(5) 0.070(5) -0.010(4) -0.018(4) -0.051(4)
C41 0.144(12) 0.115(13) 0.063(6) -0.012(7) -0.025(7) -0.088(10)
C42 0.079(7) 0.121(11) 0.109(11) 0.024(9) -0.057(7) -0.044(6)
C43 0.124(13) 0.065(8) 0.077(8) -0.003(6) -0.028(9) -0.056(7)
C41X 0.102(15) 0.057(12) 0.090(17) -0.021(11) -0.037(11) -0.047(8)
C42X 0.102(19) 0.090(16) 0.077(13) -0.022(11) -0.037(12) -0.026(12)
C43X 0.12(2) 0.12(2) 0.118(18) -0.020(15) 0.010(15) -0.092(15)
C44 0.038(3) 0.021(3) 0.025(3) 0.006(2) -0.002(2) -0.001(2)
O5 0.0262(18) 0.0131(17) 0.0251(18) 0.0009(14) 0.0039(14) 0.0032(14)
O6 0.0274(19) 0.0156(17) 0.0248(18) 0.0027(14) 0.0041(15) 0.0022(14)
O7 0.0274(19) 0.0125(17) 0.0267(18) 0.0000(14) 0.0058(15) -0.0004(14)
O8 0.0240(19) 0.0177(18) 0.0296(19) 0.0032(14) 0.0020(15) 0.0042(14)
C45 0.027(3) 0.014(2) 0.028(3) 0.000(2) 0.011(2) 0.002(2)
C46 0.029(3) 0.019(3) 0.026(3) -0.002(2) 0.011(2) 0.005(2)
C47 0.034(3) 0.026(3) 0.025(3) 0.004(2) 0.008(2) 0.007(2)
C48 0.029(3) 0.022(3) 0.029(3) 0.003(2) 0.013(2) 0.005(2)
C49 0.030(3) 0.022(3) 0.031(3) 0.002(2) 0.013(2) 0.000(2)
C50 0.020(2) 0.021(3) 0.028(3) -0.002(2) 0.010(2) 0.002(2)
C51 0.034(3) 0.027(3) 0.040(3) 0.014(2) 0.013(3) 0.006(2)
C52 0.061(4) 0.023(3) 0.056(4) 0.010(3) 0.014(3) 0.001(3)
C53 0.046(4) 0.047(4) 0.070(5) 0.027(4) 0.008(4) 0.006(3)
C54 0.058(4) 0.044(4) 0.040(4) 0.013(3) 0.019(3) 0.003(3)
C55 0.024(3) 0.020(3) 0.032(3) 0.001(2) 0.009(2) 0.001(2)
C56 0.025(3) 0.016(2) 0.027(3) 0.002(2) 0.003(2) 0.002(2)
C57 0.023(3) 0.023(3) 0.024(3) 0.003(2) 0.000(2) 0.000(2)
C58 0.025(3) 0.021(3) 0.029(3) 0.002(2) 0.004(2) -0.001(2)
C59 0.027(3) 0.021(3) 0.030(3) 0.000(2) 0.002(2) -0.002(2)
C60 0.031(3) 0.022(3) 0.026(3) -0.001(2) 0.006(2) 0.000(2)
C61 0.029(3) 0.021(3) 0.021(2) -0.001(2) 0.003(2) -0.001(2)
C62 0.040(3) 0.022(3) 0.039(3) 0.000(2) 0.009(3) -0.007(2)
C63 0.053(4) 0.017(3) 0.096(6) -0.005(3) 0.020(4) 0.003(3)
C64 0.064(5) 0.029(3) 0.047(4) -0.009(3) 0.011(3) -0.017(3)
C65 0.053(4) 0.022(3) 0.055(4) 0.006(3) 0.020(3) -0.003(3)
C66 0.033(3) 0.020(3) 0.021(3) 0.000(2) 0.007(2) -0.002(2)
C67 0.032(3) 0.019(3) 0.022(3) 0.001(2) 0.011(2) 0.000(2)
C68 0.030(3) 0.023(3) 0.022(3) 0.004(2) 0.010(2) -0.001(2)
C69 0.039(3) 0.020(3) 0.026(3) -0.002(2) 0.010(2) 0.001(2)
C70 0.044(3) 0.023(3) 0.035(3) 0.001(2) 0.018(3) 0.004(2)
C71 0.033(3) 0.028(3) 0.033(3) 0.002(2) 0.012(2) 0.004(2)
C72 0.030(3) 0.023(3) 0.029(3) 0.000(2) 0.013(2) 0.000(2)
C73 0.045(4) 0.030(3) 0.051(4) -0.002(3) 0.018(3) 0.010(3)
C74 0.091(6) 0.029(4) 0.106(7) 0.019(4) 0.057(6) 0.022(4)
C75 0.075(5) 0.040(4) 0.059(5) -0.012(3) 0.018(4) 0.021(4)
C76 0.063(5) 0.049(5) 0.091(6) -0.014(4) 0.010(4) 0.028(4)
C77 0.023(3) 0.025(3) 0.032(3) 0.002(2) 0.004(2) -0.001(2)
C78 0.021(2) 0.012(2) 0.028(3) -0.0003(19) -0.002(2) 0.0004(19)
C79 0.018(2) 0.023(3) 0.029(3) 0.000(2) 0.001(2) -0.001(2)
C80 0.023(3) 0.022(3) 0.032(3) -0.002(2) 0.001(2) 0.003(2)
C81 0.021(3) 0.020(3) 0.031(3) -0.004(2) -0.001(2) 0.003(2)
C82 0.025(3) 0.020(3) 0.029(3) -0.001(2) 0.001(2) 0.002(2)
C83 0.020(3) 0.019(3) 0.027(3) -0.004(2) 0.000(2) 0.003(2)
C84 0.031(3) 0.026(3) 0.032(3) 0.002(2) 0.001(2) 0.008(2)
C85 0.043(4) 0.025(3) 0.047(4) 0.004(3) 0.000(3) 0.007(3)
C86 0.041(4) 0.037(4) 0.042(4) -0.001(3) -0.007(3) 0.008(3)
C87 0.036(3) 0.042(4) 0.052(4) 0.004(3) 0.007(3) 0.020(3)
C88 0.027(3) 0.022(3) 0.024(3) -0.003(2) 0.003(2) 0.004(2)
O9 0.0292(19) 0.0118(17) 0.0306(19) -0.0001(14) 0.0032(15) 0.0003(14)
N1 0.021(2) 0.022(2) 0.029(2) 0.0047(18) 0.0034(18) 0.0014(18)
C89 0.030(3) 0.017(3) 0.038(3) 0.002(2) 0.002(2) -0.003(2)
C90 0.085(6) 0.034(4) 0.092(7) -0.016(4) 0.007(5) -0.024(4)
N2 0.022(2) 0.017(2) 0.027(2) -0.0029(17) 0.0081(17) -0.0012(17)
C91 0.033(3) 0.017(3) 0.027(3) -0.003(2) 0.007(2) -0.004(2)
C92 0.095(6) 0.023(3) 0.070(5) 0.012(3) 0.023(5) 0.022(4)
Li1 0.097(10) 0.019(5) 0.035(6) 0.002(4) 0.014(6) -0.011(5)
N3 0.224(11) 0.052(5) 0.134(8) -0.033(5) 0.142(9) -0.052(6)
C93 0.144(9) 0.064(6) 0.070(6) -0.007(5) 0.055(6) -0.017(6)
C94 0.070(6) 0.122(10) 0.118(9) 0.007(8) 0.017(6) -0.009(6)
Li2 0.030(5) 0.025(5) 0.061(7) -0.008(4) 0.019(5) 0.001(4)
O10 0.048(3) 0.036(3) 0.071(3) -0.004(2) 0.028(2) -0.001(2)
C95 0.052(6) 0.033(5) 0.071(7) -0.001(5) 0.033(5) 0.007(4)
C96 0.052(7) 0.048(6) 0.077(8) 0.007(5) 0.032(6) 0.007(5)
C97 0.098(7) 0.107(8) 0.135(9) -0.045(7) 0.076(6) -0.046(6)
C98 0.063(8) 0.055(7) 0.097(10) -0.020(7) 0.040(7) -0.023(6)
C95X 0.087(10) 0.063(13) 0.068(9) -0.025(10) 0.000(9) 0.015(10)
C96X 0.181(16) 0.066(15) 0.078(12) 0.002(11) 0.058(10) -0.033(15)
C98X 0.060(8) 0.100(16) 0.091(11) 0.006(12) 0.014(8) -0.009(12)
Li3 0.079(9) 0.024(6) 0.058(7) 0.007(5) -0.030(6) -0.011(5)
N4 0.086(5) 0.033(4) 0.077(5) 0.010(3) -0.037(4) 0.000(3)
C99 0.069(5) 0.036(4) 0.055(4) -0.003(3) -0.026(4) 0.002(3)
C100 0.120(8) 0.040(5) 0.064(5) 0.010(4) -0.008(5) -0.001(5)
Cl1 0.134(2) 0.0238(8) 0.0444(10) 0.0026(7) -0.0055(11) -0.0027(10)
Cl2 0.0538(10) 0.0224(8) 0.0783(13) 0.0013(7) -0.0163(9) -0.0043(7)
Li4 0.074(8) 0.019(5) 0.064(8) -0.007(5) -0.033(6) -0.005(5)
O11 0.070(4) 0.044(3) 0.075(4) -0.011(3) -0.023(3) -0.007(3)
C101 0.087(8) 0.109(9) 0.081(7) -0.008(6) 0.000(6) -0.004(7)
C102 0.203(19) 0.118(13) 0.23(2) -0.058(13) 0.070(17) -0.113(14)
C103 0.119(10) 0.065(7) 0.117(10) -0.032(6) -0.020(8) -0.007(7)
C104 0.092(7) 0.077(7) 0.069(6) -0.015(5) -0.017(5) -0.025(5)
N5 0.178(16) 0.37(3) 0.21(2) 0.004(19) 0.001(12) 0.001(19)
C105 0.135(13) 0.26(2) 0.140(15) -0.002(15) 0.055(9) -0.013(16)
C106 0.157(14) 0.24(2) 0.160(16) 0.014(15) 0.043(10) 0.013(16)
N6 0.241(15) 0.140(11) 0.093(8) 0.047(7) 0.088(9) 0.012(10)
C107 0.243(18) 0.119(11) 0.068(7) 0.017(7) 0.071(10) -0.038(11)
C108 0.248(19) 0.151(13) 0.083(8) -0.026(8) 0.068(10) -0.127(13)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O2 1.953(3) . ?
Cr1 O3 1.966(4) . ?
Cr1 O1 1.969(4) . ?
Cr1 O9 1.972(3) . ?
Cr1 O4 2.004(4) . ?
Cr1 N1 2.085(5) . ?
Cr1 Li2 3.102(10) . ?
Cr1 Li1 3.194(11) . ?
Cr2 O6 1.963(4) . ?
Cr2 O5 1.969(4) . ?
Cr2 O9 1.973(3) . ?
Cr2 O7 1.976(4) . ?
Cr2 O8 1.995(4) . ?
Cr2 N2 2.084(4) . ?
Cr2 Li2 3.146(9) . ?
Cr2 Li1 3.158(11) . ?
O1 C1 1.367(6) . ?
O1 Li2 1.991(10) . ?
O2 C12 1.358(6) . ?
O2 Li3 1.890(11) . ?
O3 C23 1.368(6) . ?
O3 Li1 1.938(11) . ?
O4 C34 1.378(6) . ?
C1 C2 1.403(8) . ?
C1 C6 1.420(7) . ?
C2 C3 1.407(8) . ?
C2 C44 1.529(8) . ?
C3 C4 1.398(8) . ?
C4 C5 1.389(8) . ?
C4 C7 1.540(7) . ?
C5 C6 1.418(7) . ?
C6 C11 1.516(7) . ?
C7 C8 1.513(10) . ?
C7 C9 1.528(10) . ?
C7 C10 1.537(10) . ?
C11 C13 1.525(7) . ?
C12 C13 1.409(7) . ?
C12 C17 1.411(7) . ?
C12 Li3 2.724(12) . ?
C13 C14 1.405(7) . ?
C14 C15 1.389(8) . ?
C15 C16 1.390(8) . ?
C15 C18 1.551(7) . ?
C16 C17 1.400(7) . ?
C17 C22 1.529(7) . ?
C18 C21 1.529(9) . ?
C18 C19 1.542(8) . ?
C18 C20 1.544(9) . ?
C22 C24 1.508(8) . ?
C23 C28 1.401(8) . ?
C23 C24 1.420(8) . ?
C24 C25 1.393(8) . ?
C25 C26 1.397(9) . ?
C26 C27 1.381(9) . ?
C26 C29 1.542(9) . ?
C27 C28 1.408(8) . ?
C28 C33 1.541(8) . ?
C29 C31X 1.493(19) . ?
C29 C30 1.518(13) . ?
C29 C31 1.532(17) . ?
C29 C32X 1.554(15) . ?
C29 C30X 1.555(15) . ?
C29 C32 1.560(13) . ?
C33 C35 1.529(9) . ?
C34 C35 1.400(8) . ?
C34 C39 1.407(8) . ?
C35 C36 1.387(9) . ?
C36 C37 1.383(11) . ?
C37 C38 1.394(10) . ?
C37 C40 1.545(9) . ?
C38 C39 1.402(8) . ?
C39 C44 1.531(8) . ?
C40 C43 1.481(13) . ?
C40 C41 1.497(13) . ?
C40 C43X 1.505(17) . ?
C40 C42X 1.55(2) . ?
C40 C41X 1.568(17) . ?
C40 C42 1.638(18) . ?
O5 C45 1.361(6) . ?
O5 Li2 1.991(10) . ?
O6 C56 1.357(6) . ?
O6 Li4 1.882(12) . ?
O7 C67 1.356(6) . ?
O7 Li1 1.969(11) . ?
O8 C78 1.374(6) . ?
C45 C46 1.415(7) . ?
C45 C50 1.416(7) . ?
C46 C47 1.409(7) . ?
C46 C88 1.520(7) . ?
C47 C48 1.392(8) . ?
C48 C49 1.395(8) . ?
C48 C51 1.537(7) . ?
C49 C50 1.401(7) . ?
C50 C55 1.526(7) . ?
C51 C53 1.530(9) . ?
C51 C52 1.531(9) . ?
C51 C54 1.547(9) . ?
C55 C57 1.523(7) . ?
C56 C57 1.412(7) . ?
C56 C61 1.413(7) . ?
C56 Li4 2.747(12) . ?
C57 C58 1.395(7) . ?
C58 C59 1.400(8) . ?
C59 C60 1.408(8) . ?
C59 C62 1.540(7) . ?
C60 C61 1.393(7) . ?
C61 C66 1.528(7) . ?
C62 C64 1.537(9) . ?
C62 C65 1.540(8) . ?
C62 C63 1.545(9) . ?
C66 C68 1.521(7) . ?
C67 C72 1.410(8) . ?
C67 C68 1.413(7) . ?
C68 C69 1.393(7) . ?
C69 C70 1.394(8) . ?
C70 C71 1.402(8) . ?
C70 C73 1.546(8) . ?
C71 C72 1.403(8) . ?
C72 C77 1.538(8) . ?
C73 C76 1.514(10) . ?
C73 C75 1.535(10) . ?
C73 C74 1.538(10) . ?
C77 C79 1.516(7) . ?
C78 C83 1.402(7) . ?
C78 C79 1.408(7) . ?
C79 C80 1.405(7) . ?
C80 C81 1.396(8) . ?
C81 C82 1.390(7) . ?
C81 C84 1.551(7) . ?
C82 C83 1.406(7) . ?
C83 C88 1.527(7) . ?
C84 C86 1.527(8) . ?
C84 C85 1.531(8) . ?
C84 C87 1.533(8) . ?
O9 Li2 2.387(11) . ?
O9 Li1 2.528(13) . ?
N1 C89 1.134(7) . ?
C89 C90 1.456(8) . ?
N2 C91 1.135(7) . ?
C91 C92 1.455(8) . ?
Li1 N3 2.125(16) . ?
Li1 Cl1 2.737(14) . ?
N3 C93 1.171(14) . ?
C93 C94 1.452(15) . ?
Li2 O10 1.993(11) . ?
Li2 Cl2 2.707(12) . ?
O10 C95X 1.363(14) . ?
O10 C98X 1.415(14) . ?
O10 C95 1.421(9) . ?
O10 C98 1.454(11) . ?
C95 C96 1.488(12) . ?
C96 C97 1.418(15) . ?
C97 C98X 1.468(16) . ?
C97 C98 1.484(13) . ?
C97 C96X 1.49(2) . ?
C95X C96X 1.496(17) . ?
Li3 N4 2.079(13) . ?
Li3 Cl2 2.359(14) . ?
Li3 Cl1 2.467(15) . ?
Li3 Li4 2.975(16) . ?
N4 C99 1.121(10) . ?
C99 C100 1.476(11) . ?
Cl1 Li4 2.421(15) . ?
Cl2 Li4 2.365(14) . ?
Li4 O11 1.921(11) . ?
O11 C101 1.401(12) . ?
O11 C104 1.430(11) . ?
C101 C102 1.535(18) . ?
C102 C103 1.389(19) . ?
C103 C104 1.446(14) . ?
N5 C105 1.27(2) . ?
C105 C106 1.51(2) . ?
N6 C107 1.139(16) . ?
C107 C108 1.438(16) . ?
N7 C109 0.80(3) 3_666 ?
N7 C110 0.87(2) 3_666 ?
N7 C109 1.06(3) . ?
N7 N7 1.78(3) 3_666 ?
C109 N7 0.80(3) 3_666 ?
C109 C110 1.39(2) . ?
C110 N7 0.87(2) 3_666 ?

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
O2 Cr1 O3 91.88(15) . . ?
O2 Cr1 O1 91.48(15) . . ?
O3 Cr1 O1 174.75(14) . . ?
O2 Cr1 O9 89.45(15) . . ?
O3 Cr1 O9 87.14(15) . . ?
O1 Cr1 O9 88.86(15) . . ?
O2 Cr1 O4 179.57(17) . . ?
O3 Cr1 O4 88.51(16) . . ?
O1 Cr1 O4 88.12(15) . . ?
O9 Cr1 O4 90.38(15) . . ?
O2 Cr1 N1 92.17(15) . . ?
O3 Cr1 N1 91.69(16) . . ?
O1 Cr1 N1 92.21(15) . . ?
O9 Cr1 N1 178.03(16) . . ?
O4 Cr1 N1 88.00(16) . . ?
O2 Cr1 Li2 88.1(2) . . ?
O3 Cr1 Li2 137.5(2) . . ?
O1 Cr1 Li2 38.7(2) . . ?
O9 Cr1 Li2 50.3(2) . . ?
O4 Cr1 Li2 91.5(2) . . ?
N1 Cr1 Li2 130.8(2) . . ?
O2 Cr1 Li1 91.3(3) . . ?
O3 Cr1 Li1 34.8(2) . . ?
O1 Cr1 Li1 141.0(2) . . ?
O9 Cr1 Li1 52.3(2) . . ?
O4 Cr1 Li1 88.9(3) . . ?
N1 Cr1 Li1 126.5(2) . . ?
Li2 Cr1 Li1 102.6(3) . . ?
O6 Cr2 O5 90.50(15) . . ?
O6 Cr2 O9 90.10(15) . . ?
O5 Cr2 O9 86.71(14) . . ?
O6 Cr2 O7 92.14(15) . . ?
O5 Cr2 O7 175.62(14) . . ?
O9 Cr2 O7 89.79(15) . . ?
O6 Cr2 O8 179.38(16) . . ?
O5 Cr2 O8 90.10(15) . . ?
O9 Cr2 O8 89.78(15) . . ?
O7 Cr2 O8 87.26(15) . . ?
O6 Cr2 N2 91.54(16) . . ?
O5 Cr2 N2 91.92(15) . . ?
O9 Cr2 N2 177.87(16) . . ?
O7 Cr2 N2 91.51(15) . . ?
O8 Cr2 N2 88.60(15) . . ?
O6 Cr2 Li2 86.6(2) . . ?
O5 Cr2 Li2 37.7(2) . . ?
O9 Cr2 Li2 49.3(2) . . ?
O7 Cr2 Li2 139.1(2) . . ?
O8 Cr2 Li2 93.8(2) . . ?
N2 Cr2 Li2 129.4(2) . . ?
O6 Cr2 Li1 93.9(3) . . ?
O5 Cr2 Li1 139.5(2) . . ?
O9 Cr2 Li1 53.1(3) . . ?
O7 Cr2 Li1 36.7(2) . . ?
O8 Cr2 Li1 85.5(3) . . ?
N2 Cr2 Li1 128.1(3) . . ?
Li2 Cr2 Li1 102.5(3) . . ?
C1 O1 Cr1 118.4(3) . . ?
C1 O1 Li2 138.3(4) . . ?
Cr1 O1 Li2 103.1(3) . . ?
C12 O2 Li3 113.0(5) . . ?
C12 O2 Cr1 117.8(3) . . ?
Li3 O2 Cr1 129.2(4) . . ?
C23 O3 Li1 130.7(5) . . ?
C23 O3 Cr1 119.5(3) . . ?
Li1 O3 Cr1 109.8(4) . . ?
C34 O4 Cr1 123.6(3) . . ?
O1 C1 C2 120.5(5) . . ?
O1 C1 C6 119.9(5) . . ?
C2 C1 C6 119.5(5) . . ?
C1 C2 C3 119.5(5) . . ?
C1 C2 C44 121.8(5) . . ?
C3 C2 C44 118.6(5) . . ?
C4 C3 C2 122.6(5) . . ?
C5 C4 C3 117.1(5) . . ?
C5 C4 C7 122.6(5) . . ?
C3 C4 C7 120.4(5) . . ?
C4 C5 C6 122.8(5) . . ?
C5 C6 C1 118.5(5) . . ?
C5 C6 C11 119.5(5) . . ?
C1 C6 C11 121.7(5) . . ?
C8 C7 C9 110.5(7) . . ?
C8 C7 C10 108.3(7) . . ?
C9 C7 C10 105.3(7) . . ?
C8 C7 C4 110.4(5) . . ?
C9 C7 C4 112.3(5) . . ?
C10 C7 C4 109.9(5) . . ?
C6 C11 C13 112.0(4) . . ?
O2 C12 C13 119.9(4) . . ?
O2 C12 C17 119.8(5) . . ?
C13 C12 C17 120.3(5) . . ?
C13 C12 Li3 114.3(5) . . ?
C17 C12 Li3 111.2(5) . . ?
C14 C13 C12 118.7(5) . . ?
C14 C13 C11 121.0(5) . . ?
C12 C13 C11 120.2(4) . . ?
C15 C14 C13 122.1(5) . . ?
C14 C15 C16 118.0(5) . . ?
C14 C15 C18 123.3(5) . . ?
C16 C15 C18 118.7(5) . . ?
C15 C16 C17 122.6(5) . . ?
C16 C17 C12 118.4(5) . . ?
C16 C17 C22 120.7(5) . . ?
C12 C17 C22 120.8(5) . . ?
C21 C18 C19 108.6(5) . . ?
C21 C18 C20 109.8(6) . . ?
C19 C18 C20 107.9(5) . . ?
C21 C18 C15 109.4(5) . . ?
C19 C18 C15 112.0(5) . . ?
C20 C18 C15 109.1(5) . . ?
C24 C22 C17 111.5(4) . . ?
O3 C23 C28 120.5(5) . . ?
O3 C23 C24 119.7(5) . . ?
C28 C23 C24 119.8(5) . . ?
C25 C24 C23 118.6(5) . . ?
C25 C24 C22 119.8(5) . . ?
C23 C24 C22 121.4(5) . . ?
C24 C25 C26 122.6(6) . . ?
C27 C26 C25 117.6(5) . . ?
C27 C26 C29 122.5(6) . . ?
C25 C26 C29 119.9(6) . . ?
C26 C27 C28 122.5(6) . . ?
C23 C28 C27 118.9(5) . . ?
C23 C28 C33 121.1(5) . . ?
C27 C28 C33 119.8(5) . . ?
C30 C29 C31 110.5(11) . . ?
C31X C29 C26 114.9(10) . . ?
C30 C29 C26 114.4(8) . . ?
C31 C29 C26 108.8(8) . . ?
C31X C29 C32X 113.4(14) . . ?
C26 C29 C32X 106.4(10) . . ?
C31X C29 C30X 111.1(15) . . ?
C26 C29 C30X 106.9(9) . . ?
C32X C29 C30X 103.2(15) . . ?
C30 C29 C32 106.9(12) . . ?
C31 C29 C32 107.5(11) . . ?
C26 C29 C32 108.6(7) . . ?
C35 C33 C28 111.7(5) . . ?
O4 C34 C35 120.3(5) . . ?
O4 C34 C39 118.2(5) . . ?
C35 C34 C39 121.3(5) . . ?
C36 C35 C34 117.9(6) . . ?
C36 C35 C33 121.6(6) . . ?
C34 C35 C33 120.4(5) . . ?
C37 C36 C35 122.9(7) . . ?
C36 C37 C38 118.2(6) . . ?
C36 C37 C40 121.7(7) . . ?
C38 C37 C40 120.1(7) . . ?
C37 C38 C39 121.5(6) . . ?
C38 C39 C34 118.1(6) . . ?
C38 C39 C44 121.1(6) . . ?
C34 C39 C44 120.7(5) . . ?
C43 C40 C41 120.4(12) . . ?
C43 C40 C37 110.6(8) . . ?
C41 C40 C37 113.2(8) . . ?
C43X C40 C37 113.8(16) . . ?
C43X C40 C42X 110.6(18) . . ?
C37 C40 C42X 112.1(13) . . ?
C43X C40 C41X 106.4(19) . . ?
C37 C40 C41X 107.9(10) . . ?
C42X C40 C41X 105.5(15) . . ?
C43 C40 C42 104.2(11) . . ?
C41 C40 C42 101.3(11) . . ?
C37 C40 C42 105.0(9) . . ?
C2 C44 C39 111.5(4) . . ?
C45 O5 Cr2 118.2(3) . . ?
C45 O5 Li2 136.4(4) . . ?
Cr2 O5 Li2 105.2(3) . . ?
C56 O6 Li4 115.0(4) . . ?
C56 O6 Cr2 118.8(3) . . ?
Li4 O6 Cr2 126.1(4) . . ?
C67 O7 Li1 135.1(5) . . ?
C67 O7 Cr2 118.4(3) . . ?
Li1 O7 Cr2 106.4(4) . . ?
C78 O8 Cr2 123.9(3) . . ?
O5 C45 C46 120.1(5) . . ?
O5 C45 C50 120.5(5) . . ?
C46 C45 C50 119.3(5) . . ?
C47 C46 C45 118.6(5) . . ?
C47 C46 C88 119.8(5) . . ?
C45 C46 C88 121.4(5) . . ?
C48 C47 C46 123.0(5) . . ?
C47 C48 C49 117.2(5) . . ?
C47 C48 C51 120.4(5) . . ?
C49 C48 C51 122.4(5) . . ?
C48 C49 C50 122.4(5) . . ?
C49 C50 C45 119.5(5) . . ?
C49 C50 C55 119.1(5) . . ?
C45 C50 C55 121.2(5) . . ?
C53 C51 C52 107.9(6) . . ?
C53 C51 C48 111.5(5) . . ?
C52 C51 C48 112.3(5) . . ?
C53 C51 C54 109.0(6) . . ?
C52 C51 C54 108.4(5) . . ?
C48 C51 C54 107.6(5) . . ?
C57 C55 C50 111.4(4) . . ?
O6 C56 C57 120.6(5) . . ?
O6 C56 C61 119.8(5) . . ?
C57 C56 C61 119.5(5) . . ?
C57 C56 Li4 116.4(5) . . ?
C61 C56 Li4 111.7(5) . . ?
C58 C57 C56 119.2(5) . . ?
C58 C57 C55 121.2(5) . . ?
C56 C57 C55 119.5(5) . . ?
C57 C58 C59 122.9(5) . . ?
C58 C59 C60 116.5(5) . . ?
C58 C59 C62 124.0(5) . . ?
C60 C59 C62 119.5(5) . . ?
C61 C60 C59 122.8(5) . . ?
C60 C61 C56 119.1(5) . . ?
C60 C61 C66 120.5(5) . . ?
C56 C61 C66 120.2(5) . . ?
C64 C62 C59 109.8(5) . . ?
C64 C62 C65 108.6(5) . . ?
C59 C62 C65 112.2(5) . . ?
C64 C62 C63 109.4(6) . . ?
C59 C62 C63 109.8(5) . . ?
C65 C62 C63 107.1(5) . . ?
C68 C66 C61 110.2(4) . . ?
O7 C67 C72 121.3(5) . . ?
O7 C67 C68 120.0(5) . . ?
C72 C67 C68 118.7(5) . . ?
C69 C68 C67 119.7(5) . . ?
C69 C68 C66 119.3(5) . . ?
C67 C68 C66 120.8(5) . . ?
C68 C69 C70 123.2(5) . . ?
C69 C70 C71 116.3(5) . . ?
C69 C70 C73 120.5(5) . . ?
C71 C70 C73 123.2(6) . . ?
C70 C71 C72 122.8(5) . . ?
C71 C72 C67 119.5(5) . . ?
C71 C72 C77 119.3(5) . . ?
C67 C72 C77 121.1(5) . . ?
C76 C73 C75 109.2(6) . . ?
C76 C73 C74 107.0(7) . . ?
C75 C73 C74 108.7(7) . . ?
C76 C73 C70 113.0(6) . . ?
C75 C73 C70 110.0(5) . . ?
C74 C73 C70 108.9(5) . . ?
C79 C77 C72 112.0(4) . . ?
O8 C78 C83 119.1(4) . . ?
O8 C78 C79 119.1(5) . . ?
C83 C78 C79 121.6(5) . . ?
C80 C79 C78 118.0(5) . . ?
C80 C79 C77 121.1(5) . . ?
C78 C79 C77 120.8(5) . . ?
C81 C80 C79 121.7(5) . . ?
C82 C81 C80 118.7(5) . . ?
C82 C81 C84 118.7(5) . . ?
C80 C81 C84 122.6(5) . . ?
C81 C82 C83 121.8(5) . . ?
C78 C83 C82 118.1(5) . . ?
C78 C83 C88 121.1(4) . . ?
C82 C83 C88 120.6(5) . . ?
C86 C84 C85 109.0(5) . . ?
C86 C84 C87 108.7(5) . . ?
C85 C84 C87 107.7(5) . . ?
C86 C84 C81 109.8(5) . . ?
C85 C84 C81 109.6(5) . . ?
C87 C84 C81 111.9(5) . . ?
C46 C88 C83 111.5(4) . . ?
Cr1 O9 Cr2 140.7(2) . . ?
Cr1 O9 Li2 90.2(3) . . ?
Cr2 O9 Li2 91.8(3) . . ?
Cr1 O9 Li1 89.6(3) . . ?
Cr2 O9 Li1 88.2(3) . . ?
Li2 O9 Li1 179.7(5) . . ?
C89 N1 Cr1 179.0(5) . . ?
N1 C89 C90 178.9(7) . . ?
C91 N2 Cr2 177.4(4) . . ?
N2 C91 C92 178.2(7) . . ?
O3 Li1 O7 132.6(6) . . ?
O3 Li1 N3 95.2(6) . . ?
O7 Li1 N3 102.9(6) . . ?
O3 Li1 O9 73.5(4) . . ?
O7 Li1 O9 75.5(4) . . ?
N3 Li1 O9 160.6(7) . . ?
O3 Li1 Cl1 104.6(5) . . ?
O7 Li1 Cl1 101.1(5) . . ?
N3 Li1 Cl1 123.4(6) . . ?
O9 Li1 Cl1 75.5(4) . . ?
O3 Li1 Cr2 104.1(4) . . ?
O7 Li1 Cr2 36.9(2) . . ?
N3 Li1 Cr2 135.9(6) . . ?
O9 Li1 Cr2 38.64(17) . . ?
Cl1 Li1 Cr2 89.8(4) . . ?
O3 Li1 Cr1 35.4(2) . . ?
O7 Li1 Cr1 106.4(4) . . ?
N3 Li1 Cr1 128.9(5) . . ?
O9 Li1 Cr1 38.12(18) . . ?
Cl1 Li1 Cr1 90.7(4) . . ?
Cr2 Li1 Cr1 71.6(2) . . ?
C93 N3 Li1 154.0(8) . . ?
N3 C93 C94 172.9(14) . . ?
O1 Li2 O5 125.5(5) . . ?
O1 Li2 O10 107.3(5) . . ?
O5 Li2 O10 103.1(5) . . ?
O1 Li2 O9 77.5(4) . . ?
O5 Li2 O9 75.8(3) . . ?
O10 Li2 O9 174.3(6) . . ?
O1 Li2 Cl2 109.0(5) . . ?
O5 Li2 Cl2 111.7(4) . . ?
O10 Li2 Cl2 95.5(4) . . ?
O9 Li2 Cl2 79.9(3) . . ?
O1 Li2 Cr1 38.2(2) . . ?
O5 Li2 Cr1 104.5(4) . . ?
O10 Li2 Cr1 145.1(5) . . ?
O9 Li2 Cr1 39.46(17) . . ?
Cl2 Li2 Cr1 93.8(3) . . ?
O1 Li2 Cr2 106.3(4) . . ?
O5 Li2 Cr2 37.2(2) . . ?
O10 Li2 Cr2 139.3(5) . . ?
O9 Li2 Cr2 38.82(16) . . ?
Cl2 Li2 Cr2 94.6(3) . . ?
Cr1 Li2 Cr2 73.0(2) . . ?
C95X O10 C98X 113.7(12) . . ?
C95X O10 C95 80.9(11) . . ?
C98X O10 C95 72.1(16) . . ?
C95X O10 C98 96.3(12) . . ?
C95 O10 C98 104.3(7) . . ?
C95X O10 Li2 121.9(10) . . ?
C98X O10 Li2 123.9(9) . . ?
C95 O10 Li2 122.1(6) . . ?
C98 O10 Li2 122.0(6) . . ?
O10 C95 C96 108.2(8) . . ?
C97 C96 C95 103.0(8) . . ?
C96 C97 C98X 84.5(15) . . ?
C96 C97 C98 109.5(8) . . ?
C96 C97 C96X 74.9(14) . . ?
C98X C97 C96X 101.3(10) . . ?
C98 C97 C96X 79.4(13) . . ?
O10 C98 C97 105.8(8) . . ?
O10 C95X C96X 102.0(12) . . ?
C97 C96X C95X 109.9(12) . . ?
O10 C98X C97 108.8(11) . . ?
O2 Li3 N4 110.3(6) . . ?
O2 Li3 Cl2 106.5(6) . . ?
N4 Li3 Cl2 124.3(7) . . ?
O2 Li3 Cl1 105.9(7) . . ?
N4 Li3 Cl1 105.7(6) . . ?
Cl2 Li3 Cl1 102.6(4) . . ?
O2 Li3 C12 27.3(2) . . ?
N4 Li3 C12 83.4(4) . . ?
Cl2 Li3 C12 120.7(5) . . ?
Cl1 Li3 C12 119.9(6) . . ?
O2 Li3 Li4 120.7(5) . . ?
N4 Li3 Li4 127.8(5) . . ?
Cl2 Li3 Li4 51.1(4) . . ?
Cl1 Li3 Li4 51.8(4) . . ?
C12 Li3 Li4 148.0(5) . . ?
C99 N4 Li3 150.1(8) . . ?
N4 C99 C100 178.3(8) . . ?
Li4 Cl1 Li3 75.0(4) . . ?
Li4 Cl1 Li1 104.4(3) . . ?
Li3 Cl1 Li1 103.9(4) . . ?
Li3 Cl2 Li4 78.1(5) . . ?
Li3 Cl2 Li2 101.4(4) . . ?
Li4 Cl2 Li2 98.9(3) . . ?
O6 Li4 O11 115.7(6) . . ?
O6 Li4 Cl2 109.5(6) . . ?
O11 Li4 Cl2 111.1(7) . . ?
O6 Li4 Cl1 107.1(6) . . ?
O11 Li4 Cl1 108.9(6) . . ?
Cl2 Li4 Cl1 103.8(4) . . ?
O6 Li4 C56 26.6(2) . . ?
O11 Li4 C56 89.1(4) . . ?
Cl2 Li4 C56 122.5(6) . . ?
Cl1 Li4 C56 120.0(6) . . ?
O6 Li4 Li3 124.9(5) . . ?
O11 Li4 Li3 119.4(5) . . ?
Cl2 Li4 Li3 50.9(4) . . ?
Cl1 Li4 Li3 53.2(4) . . ?
C56 Li4 Li3 151.5(5) . . ?
C101 O11 C104 109.9(7) . . ?
C101 O11 Li4 121.9(8) . . ?
C104 O11 Li4 123.2(7) . . ?
O11 C101 C102 103.2(10) . . ?
C103 C102 C101 107.2(12) . . ?
C102 C103 C104 104.6(10) . . ?
O11 C104 C103 106.5(10) . . ?
N5 C105 C106 176(3) . . ?
N6 C107 C108 176.8(17) . . ?
N7 C109 C110 176(3) . . ?

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
O2 Cr1 O1 C1 -90.4(3) . . . . ?
O9 Cr1 O1 C1 -179.8(4) . . . . ?
O4 Cr1 O1 C1 89.7(4) . . . . ?
N1 Cr1 O1 C1 1.8(4) . . . . ?
Li2 Cr1 O1 C1 -175.6(5) . . . . ?
Li1 Cr1 O1 C1 175.6(5) . . . . ?
O2 Cr1 O1 Li2 85.2(4) . . . . ?
O9 Cr1 O1 Li2 -4.3(4) . . . . ?
O4 Cr1 O1 Li2 -94.7(4) . . . . ?
N1 Cr1 O1 Li2 177.4(4) . . . . ?
Li1 Cr1 O1 Li2 -8.8(6) . . . . ?
O3 Cr1 O2 C12 -91.2(3) . . . . ?
O1 Cr1 O2 C12 92.8(3) . . . . ?
O9 Cr1 O2 C12 -178.3(3) . . . . ?
N1 Cr1 O2 C12 0.6(4) . . . . ?
Li2 Cr1 O2 C12 131.4(4) . . . . ?
Li1 Cr1 O2 C12 -126.0(4) . . . . ?
O3 Cr1 O2 Li3 85.6(7) . . . . ?
O1 Cr1 O2 Li3 -90.3(7) . . . . ?
O9 Cr1 O2 Li3 -1.5(7) . . . . ?
N1 Cr1 O2 Li3 177.4(7) . . . . ?
Li2 Cr1 O2 Li3 -51.8(7) . . . . ?
Li1 Cr1 O2 Li3 50.8(7) . . . . ?
O2 Cr1 O3 C23 89.8(4) . . . . ?
O9 Cr1 O3 C23 179.1(4) . . . . ?
O4 Cr1 O3 C23 -90.4(4) . . . . ?
N1 Cr1 O3 C23 -2.5(4) . . . . ?
Li2 Cr1 O3 C23 179.1(4) . . . . ?
Li1 Cr1 O3 C23 179.4(6) . . . . ?
O2 Cr1 O3 Li1 -89.7(4) . . . . ?
O9 Cr1 O3 Li1 -0.3(4) . . . . ?
O4 Cr1 O3 Li1 90.2(4) . . . . ?
N1 Cr1 O3 Li1 178.1(4) . . . . ?
Li2 Cr1 O3 Li1 -0.4(6) . . . . ?
O3 Cr1 O4 C34 90.5(4) . . . . ?
O1 Cr1 O4 C34 -93.5(4) . . . . ?
O9 Cr1 O4 C34 177.7(4) . . . . ?
N1 Cr1 O4 C34 -1.2(4) . . . . ?
Li2 Cr1 O4 C34 -132.0(4) . . . . ?
Li1 Cr1 O4 C34 125.4(5) . . . . ?
Cr1 O1 C1 C2 -90.1(5) . . . . ?
Li2 O1 C1 C2 96.3(8) . . . . ?
Cr1 O1 C1 C6 86.7(5) . . . . ?
Li2 O1 C1 C6 -86.8(8) . . . . ?
O1 C1 C2 C3 178.4(5) . . . . ?
C6 C1 C2 C3 1.5(8) . . . . ?
O1 C1 C2 C44 3.0(8) . . . . ?
C6 C1 C2 C44 -173.9(5) . . . . ?
C1 C2 C3 C4 -1.5(8) . . . . ?
C44 C2 C3 C4 174.1(5) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C2 C3 C4 C7 -178.9(5) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C7 C4 C5 C6 179.7(5) . . . . ?
C4 C5 C6 C1 -0.2(8) . . . . ?
C4 C5 C6 C11 -174.3(5) . . . . ?
O1 C1 C6 C5 -177.6(4) . . . . ?
C2 C1 C6 C5 -0.7(7) . . . . ?
O1 C1 C6 C11 -3.6(7) . . . . ?
C2 C1 C6 C11 173.3(5) . . . . ?
C5 C4 C7 C8 121.1(8) . . . . ?
C3 C4 C7 C8 -59.4(9) . . . . ?
C5 C4 C7 C9 -2.7(9) . . . . ?
C3 C4 C7 C9 176.8(6) . . . . ?
C5 C4 C7 C10 -119.5(7) . . . . ?
C3 C4 C7 C10 60.0(8) . . . . ?
C5 C6 C11 C13 82.1(6) . . . . ?
C1 C6 C11 C13 -91.9(6) . . . . ?
Li3 O2 C12 C13 92.9(7) . . . . ?
Cr1 O2 C12 C13 -89.8(5) . . . . ?
Li3 O2 C12 C17 -87.8(7) . . . . ?
Cr1 O2 C12 C17 89.5(5) . . . . ?
Cr1 O2 C12 Li3 177.3(7) . . . . ?
O2 C12 C13 C14 179.8(4) . . . . ?
C17 C12 C13 C14 0.5(7) . . . . ?
Li3 C12 C13 C14 -135.7(5) . . . . ?
O2 C12 C13 C11 3.5(7) . . . . ?
C17 C12 C13 C11 -175.8(4) . . . . ?
Li3 C12 C13 C11 47.9(6) . . . . ?
C6 C11 C13 C14 -84.0(6) . . . . ?
C6 C11 C13 C12 92.3(6) . . . . ?
C12 C13 C14 C15 -0.2(8) . . . . ?
C11 C13 C14 C15 176.1(5) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
C13 C14 C15 C18 179.0(5) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
C18 C15 C16 C17 -179.5(5) . . . . ?
C15 C16 C17 C12 1.0(8) . . . . ?
C15 C16 C17 C22 -175.5(5) . . . . ?
O2 C12 C17 C16 179.8(5) . . . . ?
C13 C12 C17 C16 -0.9(7) . . . . ?
Li3 C12 C17 C16 136.6(5) . . . . ?
O2 C12 C17 C22 -3.7(7) . . . . ?
C13 C12 C17 C22 175.7(5) . . . . ?
Li3 C12 C17 C22 -46.9(6) . . . . ?
C14 C15 C18 C21 -118.0(6) . . . . ?
C16 C15 C18 C21 60.7(7) . . . . ?
C14 C15 C18 C19 2.4(8) . . . . ?
C16 C15 C18 C19 -178.9(5) . . . . ?
C14 C15 C18 C20 121.8(6) . . . . ?
C16 C15 C18 C20 -59.5(7) . . . . ?
C16 C17 C22 C24 83.4(6) . . . . ?
C12 C17 C22 C24 -93.1(6) . . . . ?
Li1 O3 C23 C28 -89.9(8) . . . . ?
Cr1 O3 C23 C28 90.8(5) . . . . ?
Li1 O3 C23 C24 91.8(7) . . . . ?
Cr1 O3 C23 C24 -87.4(5) . . . . ?
O3 C23 C24 C25 179.6(5) . . . . ?
C28 C23 C24 C25 1.4(8) . . . . ?
O3 C23 C24 C22 4.2(8) . . . . ?
C28 C23 C24 C22 -174.0(5) . . . . ?
C17 C22 C24 C25 -84.1(6) . . . . ?
C17 C22 C24 C23 91.2(6) . . . . ?
C23 C24 C25 C26 0.1(9) . . . . ?
C22 C24 C25 C26 175.6(5) . . . . ?
C24 C25 C26 C27 -1.1(9) . . . . ?
C24 C25 C26 C29 179.6(6) . . . . ?
C25 C26 C27 C28 0.5(10) . . . . ?
C29 C26 C27 C28 179.8(6) . . . . ?
O3 C23 C28 C27 179.9(5) . . . . ?
C24 C23 C28 C27 -1.9(8) . . . . ?
O3 C23 C28 C33 -3.5(8) . . . . ?
C24 C23 C28 C33 174.8(5) . . . . ?
C26 C27 C28 C23 0.9(9) . . . . ?
C26 C27 C28 C33 -175.7(6) . . . . ?
C27 C26 C29 C31X -178.8(16) . . . . ?
C25 C26 C29 C31X 0.5(17) . . . . ?
C27 C26 C29 C30 0.0(15) . . . . ?
C25 C26 C29 C30 179.3(12) . . . . ?
C27 C26 C29 C31 124.1(11) . . . . ?
C25 C26 C29 C31 -56.6(11) . . . . ?
C27 C26 C29 C32X -52.4(14) . . . . ?
C25 C26 C29 C32X 126.9(13) . . . . ?
C27 C26 C29 C30X 57.3(15) . . . . ?
C25 C26 C29 C30X -123.3(13) . . . . ?
C27 C26 C29 C32 -119.2(11) . . . . ?
C25 C26 C29 C32 60.1(12) . . . . ?
C23 C28 C33 C35 -92.0(6) . . . . ?
C27 C28 C33 C35 84.6(7) . . . . ?
Cr1 O4 C34 C35 -85.7(6) . . . . ?
Cr1 O4 C34 C39 88.5(5) . . . . ?
O4 C34 C35 C36 175.0(5) . . . . ?
C39 C34 C35 C36 0.9(8) . . . . ?
O4 C34 C35 C33 -2.0(8) . . . . ?
C39 C34 C35 C33 -176.0(5) . . . . ?
C28 C33 C35 C36 -83.7(7) . . . . ?
C28 C33 C35 C34 93.1(6) . . . . ?
C34 C35 C36 C37 -0.1(10) . . . . ?
C33 C35 C36 C37 176.8(6) . . . . ?
C35 C36 C37 C38 0.0(11) . . . . ?
C35 C36 C37 C40 -179.5(7) . . . . ?
C36 C37 C38 C39 -0.7(10) . . . . ?
C40 C37 C38 C39 178.8(7) . . . . ?
C37 C38 C39 C34 1.5(9) . . . . ?
C37 C38 C39 C44 -174.8(6) . . . . ?
O4 C34 C39 C38 -175.8(5) . . . . ?
C35 C34 C39 C38 -1.6(8) . . . . ?
O4 C34 C39 C44 0.6(7) . . . . ?
C35 C34 C39 C44 174.7(5) . . . . ?
C36 C37 C40 C43 53.0(15) . . . . ?
C38 C37 C40 C43 -126.5(12) . . . . ?
C36 C37 C40 C41 -168.4(11) . . . . ?
C38 C37 C40 C41 12.1(15) . . . . ?
C36 C37 C40 C43X 11(2) . . . . ?
C38 C37 C40 C43X -168(2) . . . . ?
C36 C37 C40 C42X -115.1(17) . . . . ?
C38 C37 C40 C42X 65.4(18) . . . . ?
C36 C37 C40 C41X 129.1(14) . . . . ?
C38 C37 C40 C41X -50.4(16) . . . . ?
C36 C37 C40 C42 -58.8(11) . . . . ?
C38 C37 C40 C42 121.7(9) . . . . ?
C1 C2 C44 C39 93.0(6) . . . . ?
C3 C2 C44 C39 -82.4(6) . . . . ?
C38 C39 C44 C2 84.3(6) . . . . ?
C34 C39 C44 C2 -91.9(6) . . . . ?
O6 Cr2 O5 C45 91.0(3) . . . . ?
O9 Cr2 O5 C45 -178.9(4) . . . . ?
O8 Cr2 O5 C45 -89.2(3) . . . . ?
N2 Cr2 O5 C45 -0.6(4) . . . . ?
Li2 Cr2 O5 C45 174.8(5) . . . . ?
Li1 Cr2 O5 C45 -172.4(5) . . . . ?
O6 Cr2 O5 Li2 -83.8(4) . . . . ?
O9 Cr2 O5 Li2 6.3(4) . . . . ?
O8 Cr2 O5 Li2 96.0(4) . . . . ?
N2 Cr2 O5 Li2 -175.4(4) . . . . ?
Li1 Cr2 O5 Li2 12.8(5) . . . . ?
O5 Cr2 O6 C56 -92.8(4) . . . . ?
O9 Cr2 O6 C56 -179.5(4) . . . . ?
O7 Cr2 O6 C56 90.7(4) . . . . ?
N2 Cr2 O6 C56 -0.9(4) . . . . ?
Li2 Cr2 O6 C56 -130.3(4) . . . . ?
Li1 Cr2 O6 C56 127.5(4) . . . . ?
O5 Cr2 O6 Li4 91.7(6) . . . . ?
O9 Cr2 O6 Li4 5.0(6) . . . . ?
O7 Cr2 O6 Li4 -84.8(6) . . . . ?
N2 Cr2 O6 Li4 -176.4(6) . . . . ?
Li2 Cr2 O6 Li4 54.2(7) . . . . ?
Li1 Cr2 O6 Li4 -48.1(7) . . . . ?
O6 Cr2 O7 C67 -89.6(4) . . . . ?
O9 Cr2 O7 C67 -179.7(4) . . . . ?
O8 Cr2 O7 C67 90.5(4) . . . . ?
N2 Cr2 O7 C67 2.0(4) . . . . ?
Li2 Cr2 O7 C67 -176.9(4) . . . . ?
Li1 Cr2 O7 C67 176.7(6) . . . . ?
O6 Cr2 O7 Li1 93.7(4) . . . . ?
O9 Cr2 O7 Li1 3.6(4) . . . . ?
O8 Cr2 O7 Li1 -86.2(4) . . . . ?
N2 Cr2 O7 Li1 -174.7(4) . . . . ?
Li2 Cr2 O7 Li1 6.4(6) . . . . ?
O5 Cr2 O8 C78 90.2(4) . . . . ?
O9 Cr2 O8 C78 176.9(4) . . . . ?
O7 Cr2 O8 C78 -93.3(4) . . . . ?
N2 Cr2 O8 C78 -1.7(4) . . . . ?
Li2 Cr2 O8 C78 127.7(4) . . . . ?
Li1 Cr2 O8 C78 -130.1(4) . . . . ?
Cr2 O5 C45 C46 88.6(5) . . . . ?
Li2 O5 C45 C46 -98.7(7) . . . . ?
Cr2 O5 C45 C50 -86.9(5) . . . . ?
Li2 O5 C45 C50 85.8(7) . . . . ?
O5 C45 C46 C47 -176.6(4) . . . . ?
C50 C45 C46 C47 -1.1(7) . . . . ?
O5 C45 C46 C88 -0.7(7) . . . . ?
C50 C45 C46 C88 174.8(4) . . . . ?
C45 C46 C47 C48 1.0(8) . . . . ?
C88 C46 C47 C48 -174.9(5) . . . . ?
C46 C47 C48 C49 -0.7(8) . . . . ?
C46 C47 C48 C51 -177.7(5) . . . . ?
C47 C48 C49 C50 0.6(8) . . . . ?
C51 C48 C49 C50 177.5(5) . . . . ?
C48 C49 C50 C45 -0.7(8) . . . . ?
C48 C49 C50 C55 174.1(5) . . . . ?
O5 C45 C50 C49 176.4(4) . . . . ?
C46 C45 C50 C49 0.9(7) . . . . ?
O5 C45 C50 C55 1.7(7) . . . . ?
C46 C45 C50 C55 -173.8(4) . . . . ?
C47 C48 C51 C53 -44.3(8) . . . . ?
C49 C48 C51 C53 138.9(6) . . . . ?
C47 C48 C51 C52 -165.5(5) . . . . ?
C49 C48 C51 C52 17.6(7) . . . . ?
C47 C48 C51 C54 75.2(6) . . . . ?
C49 C48 C51 C54 -101.7(6) . . . . ?
C49 C50 C55 C57 -81.1(6) . . . . ?
C45 C50 C55 C57 93.6(6) . . . . ?
Li4 O6 C56 C57 -94.9(7) . . . . ?
Cr2 O6 C56 C57 89.1(5) . . . . ?
Li4 O6 C56 C61 87.9(7) . . . . ?
Cr2 O6 C56 C61 -88.1(5) . . . . ?
Cr2 O6 C56 Li4 -176.0(7) . . . . ?
O6 C56 C57 C58 -177.7(5) . . . . ?
C61 C56 C57 C58 -0.5(7) . . . . ?
Li4 C56 C57 C58 138.6(5) . . . . ?
O6 C56 C57 C55 -2.5(7) . . . . ?
C61 C56 C57 C55 174.7(5) . . . . ?
Li4 C56 C57 C55 -46.1(6) . . . . ?
C50 C55 C57 C58 82.9(6) . . . . ?
C50 C55 C57 C56 -92.2(6) . . . . ?
C56 C57 C58 C59 1.3(8) . . . . ?
C55 C57 C58 C59 -173.9(5) . . . . ?
C57 C58 C59 C60 -1.6(8) . . . . ?
C57 C58 C59 C62 179.3(5) . . . . ?
C58 C59 C60 C61 1.1(8) . . . . ?
C62 C59 C60 C61 -179.7(5) . . . . ?
C59 C60 C61 C56 -0.4(8) . . . . ?
C59 C60 C61 C66 174.3(5) . . . . ?
O6 C56 C61 C60 177.3(5) . . . . ?
C57 C56 C61 C60 0.1(8) . . . . ?
Li4 C56 C61 C60 -140.8(5) . . . . ?
O6 C56 C61 C66 2.6(7) . . . . ?
C57 C56 C61 C66 -174.6(5) . . . . ?
Li4 C56 C61 C66 44.5(6) . . . . ?
C58 C59 C62 C64 113.7(6) . . . . ?
C60 C59 C62 C64 -65.4(7) . . . . ?
C58 C59 C62 C65 -7.0(8) . . . . ?
C60 C59 C62 C65 173.9(5) . . . . ?
C58 C59 C62 C63 -125.9(6) . . . . ?
C60 C59 C62 C63 54.9(7) . . . . ?
C60 C61 C66 C68 -80.8(6) . . . . ?
C56 C61 C66 C68 93.9(6) . . . . ?
Li1 O7 C67 C72 85.1(8) . . . . ?
Cr2 O7 C67 C72 -90.4(5) . . . . ?
Li1 O7 C67 C68 -97.5(8) . . . . ?
Cr2 O7 C67 C68 87.0(5) . . . . ?
O7 C67 C68 C69 -177.4(4) . . . . ?
C72 C67 C68 C69 0.1(7) . . . . ?
O7 C67 C68 C66 -2.6(7) . . . . ?
C72 C67 C68 C66 174.9(4) . . . . ?
C61 C66 C68 C69 80.6(6) . . . . ?
C61 C66 C68 C67 -94.3(6) . . . . ?
C67 C68 C69 C70 0.3(8) . . . . ?
C66 C68 C69 C70 -174.6(5) . . . . ?
C68 C69 C70 C71 -1.0(8) . . . . ?
C68 C69 C70 C73 175.7(5) . . . . ?
C69 C70 C71 C72 1.4(8) . . . . ?
C73 C70 C71 C72 -175.2(5) . . . . ?
C70 C71 C72 C67 -1.0(8) . . . . ?
C70 C71 C72 C77 174.3(5) . . . . ?
O7 C67 C72 C71 177.7(5) . . . . ?
C68 C67 C72 C71 0.3(7) . . . . ?
O7 C67 C72 C77 2.4(7) . . . . ?
C68 C67 C72 C77 -175.0(5) . . . . ?
C69 C70 C73 C76 174.4(6) . . . . ?
C71 C70 C73 C76 -9.2(9) . . . . ?
C69 C70 C73 C75 52.1(8) . . . . ?
C71 C70 C73 C75 -131.5(6) . . . . ?
C69 C70 C73 C74 -66.9(8) . . . . ?
C71 C70 C73 C74 109.5(7) . . . . ?
C71 C72 C77 C79 -82.8(6) . . . . ?
C67 C72 C77 C79 92.5(6) . . . . ?
Cr2 O8 C78 C83 -87.5(5) . . . . ?
Cr2 O8 C78 C79 88.8(5) . . . . ?
O8 C78 C79 C80 -176.4(4) . . . . ?
C83 C78 C79 C80 -0.3(7) . . . . ?
O8 C78 C79 C77 0.2(7) . . . . ?
C83 C78 C79 C77 176.4(5) . . . . ?
C72 C77 C79 C80 86.1(6) . . . . ?
C72 C77 C79 C78 -90.5(6) . . . . ?
C78 C79 C80 C81 -0.6(8) . . . . ?
C77 C79 C80 C81 -177.3(5) . . . . ?
C79 C80 C81 C82 0.4(8) . . . . ?
C79 C80 C81 C84 179.2(5) . . . . ?
C80 C81 C82 C83 0.7(8) . . . . ?
C84 C81 C82 C83 -178.1(5) . . . . ?
O8 C78 C83 C82 177.5(4) . . . . ?
C79 C78 C83 C82 1.4(7) . . . . ?
O8 C78 C83 C88 2.8(7) . . . . ?
C79 C78 C83 C88 -173.3(5) . . . . ?
C81 C82 C83 C78 -1.6(8) . . . . ?
C81 C82 C83 C88 173.1(5) . . . . ?
C82 C81 C84 C86 -63.5(7) . . . . ?
C80 C81 C84 C86 117.7(6) . . . . ?
C82 C81 C84 C85 56.2(7) . . . . ?
C80 C81 C84 C85 -122.6(6) . . . . ?
C82 C81 C84 C87 175.6(5) . . . . ?
C80 C81 C84 C87 -3.2(8) . . . . ?
C47 C46 C88 C83 80.2(6) . . . . ?
C45 C46 C88 C83 -95.7(6) . . . . ?
C78 C83 C88 C46 90.1(6) . . . . ?
C82 C83 C88 C46 -84.5(6) . . . . ?
O2 Cr1 O9 Cr2 178.8(3) . . . . ?
O3 Cr1 O9 Cr2 86.9(3) . . . . ?
O1 Cr1 O9 Cr2 -89.7(3) . . . . ?
O4 Cr1 O9 Cr2 -1.6(3) . . . . ?
Li2 Cr1 O9 Cr2 -93.2(4) . . . . ?
Li1 Cr1 O9 Cr2 86.7(4) . . . . ?
O2 Cr1 O9 Li2 -88.0(3) . . . . ?
O3 Cr1 O9 Li2 -179.9(3) . . . . ?
O1 Cr1 O9 Li2 3.5(3) . . . . ?
O4 Cr1 O9 Li2 91.6(3) . . . . ?
Li1 Cr1 O9 Li2 179.8(4) . . . . ?
O2 Cr1 O9 Li1 92.1(3) . . . . ?
O3 Cr1 O9 Li1 0.2(3) . . . . ?
O1 Cr1 O9 Li1 -176.4(3) . . . . ?
O4 Cr1 O9 Li1 -88.3(3) . . . . ?
Li2 Cr1 O9 Li1 -179.8(4) . . . . ?
O6 Cr2 O9 Cr1 178.0(3) . . . . ?
O5 Cr2 O9 Cr1 87.6(3) . . . . ?
O7 Cr2 O9 Cr1 -89.8(3) . . . . ?
O8 Cr2 O9 Cr1 -2.6(3) . . . . ?
Li2 Cr2 O9 Cr1 92.6(4) . . . . ?
Li1 Cr2 O9 Cr1 -87.1(4) . . . . ?
O6 Cr2 O9 Li2 85.4(3) . . . . ?
O5 Cr2 O9 Li2 -5.1(3) . . . . ?
O7 Cr2 O9 Li2 177.6(3) . . . . ?
O8 Cr2 O9 Li2 -95.2(3) . . . . ?
Li1 Cr2 O9 Li2 -179.7(4) . . . . ?
O6 Cr2 O9 Li1 -94.8(3) . . . . ?
O5 Cr2 O9 Li1 174.7(3) . . . . ?
O7 Cr2 O9 Li1 -2.7(3) . . . . ?
O8 Cr2 O9 Li1 84.6(3) . . . . ?
Li2 Cr2 O9 Li1 179.7(4) . . . . ?
C23 O3 Li1 O7 129.9(8) . . . . ?
Cr1 O3 Li1 O7 -50.8(11) . . . . ?
C23 O3 Li1 N3 17.0(9) . . . . ?
Cr1 O3 Li1 N3 -163.6(4) . . . . ?
C23 O3 Li1 O9 -179.1(5) . . . . ?
Cr1 O3 Li1 O9 0.2(4) . . . . ?
C23 O3 Li1 Cl1 -109.4(6) . . . . ?
Cr1 O3 Li1 Cl1 69.9(4) . . . . ?
C23 O3 Li1 Cr2 157.0(4) . . . . ?
Cr1 O3 Li1 Cr2 -23.7(5) . . . . ?
C23 O3 Li1 Cr1 -179.3(7) . . . . ?
C67 O7 Li1 O3 -128.4(9) . . . . ?
Cr2 O7 Li1 O3 47.5(11) . . . . ?
C67 O7 Li1 N3 -18.7(9) . . . . ?
Cr2 O7 Li1 N3 157.2(5) . . . . ?
C67 O7 Li1 O9 -178.8(5) . . . . ?
Cr2 O7 Li1 O9 -2.9(3) . . . . ?
C67 O7 Li1 Cl1 109.6(6) . . . . ?
Cr2 O7 Li1 Cl1 -74.5(4) . . . . ?
C67 O7 Li1 Cr2 -175.9(7) . . . . ?
C67 O7 Li1 Cr1 -156.3(4) . . . . ?
Cr2 O7 Li1 Cr1 19.6(5) . . . . ?
Cr1 O9 Li1 O3 -0.2(3) . . . . ?
Cr2 O9 Li1 O3 -141.0(4) . . . . ?
Cr1 O9 Li1 O7 143.5(4) . . . . ?
Cr2 O9 Li1 O7 2.8(3) . . . . ?
Cr1 O9 Li1 N3 56.0(17) . . . . ?
Cr2 O9 Li1 N3 -84.7(17) . . . . ?
Cr1 O9 Li1 Cl1 -110.6(2) . . . . ?
Cr2 O9 Li1 Cl1 108.6(2) . . . . ?
Cr1 O9 Li1 Cr2 140.7(2) . . . . ?
Cr2 O9 Li1 Cr1 -140.7(2) . . . . ?
O6 Cr2 Li1 O3 125.7(5) . . . . ?
O5 Cr2 Li1 O3 30.3(8) . . . . ?
O9 Cr2 Li1 O3 38.5(4) . . . . ?
O7 Cr2 Li1 O3 -146.0(8) . . . . ?
O8 Cr2 Li1 O3 -54.6(5) . . . . ?
N2 Cr2 Li1 O3 -139.3(4) . . . . ?
Li2 Cr2 Li1 O3 38.3(6) . . . . ?
O6 Cr2 Li1 O7 -88.3(4) . . . . ?
O5 Cr2 Li1 O7 176.3(2) . . . . ?
O9 Cr2 Li1 O7 -175.5(5) . . . . ?
O8 Cr2 Li1 O7 91.4(4) . . . . ?
N2 Cr2 Li1 O7 6.7(5) . . . . ?
Li2 Cr2 Li1 O7 -175.7(4) . . . . ?
O6 Cr2 Li1 N3 -121.2(8) . . . . ?
O5 Cr2 Li1 N3 143.4(6) . . . . ?
O9 Cr2 Li1 N3 151.6(9) . . . . ?
O7 Cr2 Li1 N3 -32.9(6) . . . . ?
O8 Cr2 Li1 N3 58.5(8) . . . . ?
N2 Cr2 Li1 N3 -26.2(9) . . . . ?
Li2 Cr2 Li1 N3 151.4(7) . . . . ?
O6 Cr2 Li1 O9 87.2(2) . . . . ?
O5 Cr2 Li1 O9 -8.2(5) . . . . ?
O7 Cr2 Li1 O9 175.5(5) . . . . ?
O8 Cr2 Li1 O9 -93.1(2) . . . . ?
N2 Cr2 Li1 O9 -177.8(2) . . . . ?
Li2 Cr2 Li1 O9 -0.2(3) . . . . ?
O6 Cr2 Li1 Cl1 20.7(3) . . . . ?
O5 Cr2 Li1 Cl1 -74.7(4) . . . . ?
O9 Cr2 Li1 Cl1 -66.5(3) . . . . ?
O7 Cr2 Li1 Cl1 109.0(4) . . . . ?
O8 Cr2 Li1 Cl1 -159.6(3) . . . . ?
N2 Cr2 Li1 Cl1 115.7(3) . . . . ?
Li2 Cr2 Li1 Cl1 -66.7(3) . . . . ?
O6 Cr2 Li1 Cr1 111.5(2) . . . . ?
O5 Cr2 Li1 Cr1 16.1(5) . . . . ?
O9 Cr2 Li1 Cr1 24.31(14) . . . . ?
O7 Cr2 Li1 Cr1 -160.2(5) . . . . ?
O8 Cr2 Li1 Cr1 -68.8(2) . . . . ?
N2 Cr2 Li1 Cr1 -153.47(17) . . . . ?
Li2 Cr2 Li1 Cr1 24.1(3) . . . . ?
O2 Cr1 Li1 O3 91.4(4) . . . . ?
O1 Cr1 Li1 O3 -174.6(3) . . . . ?
O9 Cr1 Li1 O3 179.6(6) . . . . ?
O4 Cr1 Li1 O3 -89.0(4) . . . . ?
N1 Cr1 Li1 O3 -2.3(6) . . . . ?
Li2 Cr1 Li1 O3 179.7(4) . . . . ?
O2 Cr1 Li1 O7 -125.1(5) . . . . ?
O3 Cr1 Li1 O7 143.5(8) . . . . ?
O1 Cr1 Li1 O7 -31.1(8) . . . . ?
O9 Cr1 Li1 O7 -36.9(4) . . . . ?
O4 Cr1 Li1 O7 54.5(5) . . . . ?
N1 Cr1 Li1 O7 141.2(4) . . . . ?
Li2 Cr1 Li1 O7 -36.7(6) . . . . ?
O2 Cr1 Li1 N3 112.5(7) . . . . ?
O3 Cr1 Li1 N3 21.1(6) . . . . ?
O1 Cr1 Li1 N3 -153.5(6) . . . . ?
O9 Cr1 Li1 N3 -159.3(9) . . . . ?
O4 Cr1 Li1 N3 -67.9(7) . . . . ?
N1 Cr1 Li1 N3 18.8(9) . . . . ?
Li2 Cr1 Li1 N3 -159.2(7) . . . . ?
O2 Cr1 Li1 O9 -88.3(2) . . . . ?
O3 Cr1 Li1 O9 -179.6(6) . . . . ?
O1 Cr1 Li1 O9 5.8(5) . . . . ?
O4 Cr1 Li1 O9 91.4(2) . . . . ?
N1 Cr1 Li1 O9 178.0(2) . . . . ?
Li2 Cr1 Li1 O9 0.1(3) . . . . ?
O2 Cr1 Li1 Cl1 -23.3(2) . . . . ?
O3 Cr1 Li1 Cl1 -114.7(5) . . . . ?
O1 Cr1 Li1 Cl1 70.7(4) . . . . ?
O9 Cr1 Li1 Cl1 65.0(3) . . . . ?
O4 Cr1 Li1 Cl1 156.3(2) . . . . ?
N1 Cr1 Li1 Cl1 -117.0(3) . . . . ?
Li2 Cr1 Li1 Cl1 65.1(3) . . . . ?
O2 Cr1 Li1 Cr2 -112.9(2) . . . . ?
O3 Cr1 Li1 Cr2 155.8(5) . . . . ?
O1 Cr1 Li1 Cr2 -18.8(5) . . . . ?
O9 Cr1 Li1 Cr2 -24.61(14) . . . . ?
O4 Cr1 Li1 Cr2 66.8(2) . . . . ?
N1 Cr1 Li1 Cr2 153.43(16) . . . . ?
Li2 Cr1 Li1 Cr2 -24.5(3) . . . . ?
O3 Li1 N3 C93 13(3) . . . . ?
O7 Li1 N3 C93 -123(3) . . . . ?
O9 Li1 N3 C93 -40(4) . . . . ?
Cl1 Li1 N3 C93 125(3) . . . . ?
Cr2 Li1 N3 C93 -103(3) . . . . ?
Cr1 Li1 N3 C93 1(3) . . . . ?
C1 O1 Li2 O5 -120.1(7) . . . . ?
Cr1 O1 Li2 O5 65.7(7) . . . . ?
C1 O1 Li2 O10 0.9(9) . . . . ?
Cr1 O1 Li2 O10 -173.3(4) . . . . ?
C1 O1 Li2 O9 177.8(5) . . . . ?
Cr1 O1 Li2 O9 3.6(3) . . . . ?
C1 O1 Li2 Cl2 103.1(7) . . . . ?
Cr1 O1 Li2 Cl2 -71.0(4) . . . . ?
C1 O1 Li2 Cr1 174.2(7) . . . . ?
C1 O1 Li2 Cr2 -155.9(5) . . . . ?
Cr1 O1 Li2 Cr2 29.9(4) . . . . ?
C45 O5 Li2 O1 118.4(7) . . . . ?
Cr2 O5 Li2 O1 -68.3(7) . . . . ?
C45 O5 Li2 O10 -4.4(9) . . . . ?
Cr2 O5 Li2 O10 168.9(4) . . . . ?
C45 O5 Li2 O9 -178.7(5) . . . . ?
Cr2 O5 Li2 O9 -5.3(3) . . . . ?
C45 O5 Li2 Cl2 -105.8(6) . . . . ?
Cr2 O5 Li2 Cl2 67.5(4) . . . . ?
C45 O5 Li2 Cr1 154.0(5) . . . . ?
Cr2 O5 Li2 Cr1 -32.7(4) . . . . ?
C45 O5 Li2 Cr2 -173.3(7) . . . . ?
Cr1 O9 Li2 O1 -3.5(3) . . . . ?
Cr2 O9 Li2 O1 137.2(3) . . . . ?
Cr1 O9 Li2 O5 -135.6(3) . . . . ?
Cr2 O9 Li2 O5 5.1(3) . . . . ?
Cr1 O9 Li2 Cl2 108.7(2) . . . . ?
Cr2 O9 Li2 Cl2 -110.5(2) . . . . ?
Cr2 O9 Li2 Cr1 140.7(2) . . . . ?
Cr1 O9 Li2 Cr2 -140.7(2) . . . . ?
O2 Cr1 Li2 O1 -94.7(3) . . . . ?
O3 Cr1 Li2 O1 174.5(2) . . . . ?
O9 Cr1 Li2 O1 174.5(5) . . . . ?
O4 Cr1 Li2 O1 85.2(3) . . . . ?
N1 Cr1 Li2 O1 -3.5(5) . . . . ?
Li1 Cr1 Li2 O1 174.3(4) . . . . ?
O2 Cr1 Li2 O5 135.3(4) . . . . ?
O3 Cr1 Li2 O5 44.5(6) . . . . ?
O1 Cr1 Li2 O5 -130.0(6) . . . . ?
O9 Cr1 Li2 O5 44.5(3) . . . . ?
O4 Cr1 Li2 O5 -44.8(4) . . . . ?
N1 Cr1 Li2 O5 -133.4(3) . . . . ?
Li1 Cr1 Li2 O5 44.3(5) . . . . ?
O2 Cr1 Li2 O10 -83.5(9) . . . . ?
O3 Cr1 Li2 O10 -174.2(7) . . . . ?
O1 Cr1 Li2 O10 11.2(7) . . . . ?
O9 Cr1 Li2 O10 -174.3(11) . . . . ?
O4 Cr1 Li2 O10 96.4(9) . . . . ?
N1 Cr1 Li2 O10 7.8(11) . . . . ?
Li1 Cr1 Li2 O10 -174.4(9) . . . . ?
O2 Cr1 Li2 O9 90.8(2) . . . . ?
O3 Cr1 Li2 O9 0.1(4) . . . . ?
O1 Cr1 Li2 O9 -174.5(5) . . . . ?
O4 Cr1 Li2 O9 -89.3(2) . . . . ?
N1 Cr1 Li2 O9 -177.9(2) . . . . ?
Li1 Cr1 Li2 O9 -0.1(3) . . . . ?
O2 Cr1 Li2 Cl2 21.7(2) . . . . ?
O3 Cr1 Li2 Cl2 -69.1(4) . . . . ?
O1 Cr1 Li2 Cl2 116.4(4) . . . . ?
O9 Cr1 Li2 Cl2 -69.2(3) . . . . ?
O4 Cr1 Li2 Cl2 -158.4(2) . . . . ?
N1 Cr1 Li2 Cl2 112.9(3) . . . . ?
Li1 Cr1 Li2 Cl2 -69.3(3) . . . . ?
O2 Cr1 Li2 Cr2 115.35(19) . . . . ?
O3 Cr1 Li2 Cr2 24.6(4) . . . . ?
O1 Cr1 Li2 Cr2 -149.9(4) . . . . ?
O9 Cr1 Li2 Cr2 24.52(15) . . . . ?
O4 Cr1 Li2 Cr2 -64.78(19) . . . . ?
N1 Cr1 Li2 Cr2 -153.40(17) . . . . ?
Li1 Cr1 Li2 Cr2 24.4(3) . . . . ?
O6 Cr2 Li2 O1 -136.8(4) . . . . ?
O5 Cr2 Li2 O1 128.0(6) . . . . ?
O9 Cr2 Li2 O1 -43.7(3) . . . . ?
O7 Cr2 Li2 O1 -47.4(6) . . . . ?
O8 Cr2 Li2 O1 42.8(4) . . . . ?
N2 Cr2 Li2 O1 134.0(4) . . . . ?
Li1 Cr2 Li2 O1 -43.5(5) . . . . ?
O6 Cr2 Li2 O5 95.2(3) . . . . ?
O9 Cr2 Li2 O5 -171.7(5) . . . . ?
O7 Cr2 Li2 O5 -175.4(2) . . . . ?
O8 Cr2 Li2 O5 -85.3(3) . . . . ?
N2 Cr2 Li2 O5 6.0(5) . . . . ?
Li1 Cr2 Li2 O5 -171.5(4) . . . . ?
O6 Cr2 Li2 O10 78.5(8) . . . . ?
O5 Cr2 Li2 O10 -16.7(6) . . . . ?
O9 Cr2 Li2 O10 171.6(9) . . . . ?
O7 Cr2 Li2 O10 167.9(6) . . . . ?
O8 Cr2 Li2 O10 -102.0(8) . . . . ?
N2 Cr2 Li2 O10 -10.7(9) . . . . ?
Li1 Cr2 Li2 O10 171.8(8) . . . . ?
O6 Cr2 Li2 O9 -93.1(2) . . . . ?
O5 Cr2 Li2 O9 171.7(5) . . . . ?
O7 Cr2 Li2 O9 -3.7(4) . . . . ?
O8 Cr2 Li2 O9 86.5(2) . . . . ?
N2 Cr2 Li2 O9 177.7(2) . . . . ?
Li1 Cr2 Li2 O9 0.2(3) . . . . ?
O6 Cr2 Li2 Cl2 -25.4(2) . . . . ?
O5 Cr2 Li2 Cl2 -120.6(4) . . . . ?
O9 Cr2 Li2 Cl2 67.7(3) . . . . ?
O7 Cr2 Li2 Cl2 64.0(4) . . . . ?
O8 Cr2 Li2 Cl2 154.1(2) . . . . ?
N2 Cr2 Li2 Cl2 -114.6(3) . . . . ?
Li1 Cr2 Li2 Cl2 67.9(3) . . . . ?
O6 Cr2 Li2 Cr1 -117.9(2) . . . . ?
O5 Cr2 Li2 Cr1 146.8(4) . . . . ?
O9 Cr2 Li2 Cr1 -24.88(15) . . . . ?
O7 Cr2 Li2 Cr1 -28.6(4) . . . . ?
O8 Cr2 Li2 Cr1 61.6(2) . . . . ?
N2 Cr2 Li2 Cr1 152.86(17) . . . . ?
Li1 Cr2 Li2 Cr1 -24.7(3) . . . . ?
O1 Li2 O10 C95X -72.9(13) . . . . ?
O5 Li2 O10 C95X 61.3(13) . . . . ?
Cl2 Li2 O10 C95X 175.2(12) . . . . ?
Cr1 Li2 O10 C95X -80.2(15) . . . . ?
Cr2 Li2 O10 C95X 71.6(14) . . . . ?
O1 Li2 O10 C98X 115.9(18) . . . . ?
O5 Li2 O10 C98X -109.8(18) . . . . ?
Cl2 Li2 O10 C98X 4.0(18) . . . . ?
Cr1 Li2 O10 C98X 108.7(19) . . . . ?
Cr2 Li2 O10 C98X -99.6(19) . . . . ?
O1 Li2 O10 C95 26.8(10) . . . . ?
O5 Li2 O10 C95 161.1(7) . . . . ?
Cl2 Li2 O10 C95 -85.1(8) . . . . ?
Cr1 Li2 O10 C95 19.6(13) . . . . ?
Cr2 Li2 O10 C95 171.3(8) . . . . ?
O1 Li2 O10 C98 164.3(10) . . . . ?
O5 Li2 O10 C98 -61.5(11) . . . . ?
Cl2 Li2 O10 C98 52.4(10) . . . . ?
Cr1 Li2 O10 C98 157.0(11) . . . . ?
Cr2 Li2 O10 C98 -51.2(13) . . . . ?
C95X O10 C95 C96 -63.1(12) . . . . ?
C98X O10 C95 C96 55.6(11) . . . . ?
C98 O10 C95 C96 31.2(13) . . . . ?
Li2 O10 C95 C96 174.9(8) . . . . ?
O10 C95 C96 C97 -27.8(14) . . . . ?
C95 C96 C97 C98X -17.3(13) . . . . ?
C95 C96 C97 C98 13.3(16) . . . . ?
C95 C96 C97 C96X 86.0(12) . . . . ?
C95X O10 C98 C97 60.2(15) . . . . ?
C98X O10 C98 C97 -59.5(13) . . . . ?
C95 O10 C98 C97 -21.9(15) . . . . ?
Li2 O10 C98 C97 -165.7(9) . . . . ?
C96 C97 C98 O10 4.9(18) . . . . ?
C98X C97 C98 O10 58.3(13) . . . . ?
C96X C97 C98 O10 -64.8(15) . . . . ?
C98X O10 C95X C96X 18(3) . . . . ?
C95 O10 C95X C96X 83.6(17) . . . . ?
C98 O10 C95X C96X -19.9(19) . . . . ?
Li2 O10 C95X C96X -154.1(14) . . . . ?
C96 C97 C96X C95X -64.6(19) . . . . ?
C98X C97 C96X C95X 16(3) . . . . ?
C98 C97 C96X C95X 49.0(19) . . . . ?
O10 C95X C96X C97 -21(3) . . . . ?
C95X O10 C98X C97 -8(3) . . . . ?
C95 O10 C98X C97 -79(2) . . . . ?
C98 O10 C98X C97 62.2(14) . . . . ?
Li2 O10 C98X C97 163.5(13) . . . . ?
C96 C97 C98X O10 68(2) . . . . ?
C98 C97 C98X O10 -62.7(15) . . . . ?
C96X C97 C98X O10 -6(3) . . . . ?
C12 O2 Li3 N4 11.3(10) . . . . ?
Cr1 O2 Li3 N4 -165.6(4) . . . . ?
C12 O2 Li3 Cl2 -126.1(5) . . . . ?
Cr1 O2 Li3 Cl2 57.0(9) . . . . ?
C12 O2 Li3 Cl1 125.2(4) . . . . ?
Cr1 O2 Li3 Cl1 -51.7(8) . . . . ?
Cr1 O2 Li3 C12 -176.9(8) . . . . ?
C12 O2 Li3 Li4 179.8(6) . . . . ?
Cr1 O2 Li3 Li4 2.9(11) . . . . ?
C13 C12 Li3 O2 -108.3(6) . . . . ?
C17 C12 Li3 O2 111.6(6) . . . . ?
O2 C12 Li3 N4 -169.3(9) . . . . ?
C13 C12 Li3 N4 82.4(6) . . . . ?
C17 C12 Li3 N4 -57.8(6) . . . . ?
O2 C12 Li3 Cl2 64.4(5) . . . . ?
C13 C12 Li3 Cl2 -43.9(7) . . . . ?
C17 C12 Li3 Cl2 176.0(5) . . . . ?
O2 C12 Li3 Cl1 -65.0(6) . . . . ?
C13 C12 Li3 Cl1 -173.3(5) . . . . ?
C17 C12 Li3 Cl1 46.6(6) . . . . ?
O2 C12 Li3 Li4 -0.3(10) . . . . ?
C13 C12 Li3 Li4 -108.5(13) . . . . ?
C17 C12 Li3 Li4 111.3(13) . . . . ?
O2 Li3 N4 C99 27(2) . . . . ?
Cl2 Li3 N4 C99 154.7(15) . . . . ?
Cl1 Li3 N4 C99 -87.5(17) . . . . ?
C12 Li3 N4 C99 31.7(19) . . . . ?
Li4 Li3 N4 C99 -141.0(15) . . . . ?
O2 Li3 Cl1 Li4 116.8(6) . . . . ?
N4 Li3 Cl1 Li4 -126.1(6) . . . . ?
Cl2 Li3 Cl1 Li4 5.4(4) . . . . ?
C12 Li3 Cl1 Li4 142.5(6) . . . . ?
O2 Li3 Cl1 Li1 15.3(6) . . . . ?
N4 Li3 Cl1 Li1 132.4(5) . . . . ?
Cl2 Li3 Cl1 Li1 -96.1(4) . . . . ?
C12 Li3 Cl1 Li1 41.0(5) . . . . ?
Li4 Li3 Cl1 Li1 -101.5(4) . . . . ?
O3 Li1 Cl1 Li4 -105.6(5) . . . . ?
O7 Li1 Cl1 Li4 34.2(6) . . . . ?
N3 Li1 Cl1 Li4 147.9(6) . . . . ?
O9 Li1 Cl1 Li4 -37.4(4) . . . . ?
Cr2 Li1 Cl1 Li4 -1.1(4) . . . . ?
Cr1 Li1 Cl1 Li4 -72.7(4) . . . . ?
O3 Li1 Cl1 Li3 -27.9(5) . . . . ?
O7 Li1 Cl1 Li3 112.0(5) . . . . ?
N3 Li1 Cl1 Li3 -134.4(6) . . . . ?
O9 Li1 Cl1 Li3 40.4(4) . . . . ?
Cr2 Li1 Cl1 Li3 76.6(4) . . . . ?
Cr1 Li1 Cl1 Li3 5.1(4) . . . . ?
O2 Li3 Cl2 Li4 -116.5(7) . . . . ?
N4 Li3 Cl2 Li4 113.8(8) . . . . ?
Cl1 Li3 Cl2 Li4 -5.4(4) . . . . ?
C12 Li3 Cl2 Li4 -142.0(6) . . . . ?
O2 Li3 Cl2 Li2 -19.6(7) . . . . ?
N4 Li3 Cl2 Li2 -149.4(7) . . . . ?
Cl1 Li3 Cl2 Li2 91.4(4) . . . . ?
C12 Li3 Cl2 Li2 -45.2(6) . . . . ?
Li4 Li3 Cl2 Li2 96.8(4) . . . . ?
O1 Li2 Cl2 Li3 33.8(5) . . . . ?
O5 Li2 Cl2 Li3 -109.3(5) . . . . ?
O10 Li2 Cl2 Li3 144.2(5) . . . . ?
O9 Li2 Cl2 Li3 -39.1(4) . . . . ?
Cr1 Li2 Cl2 Li3 -2.0(4) . . . . ?
Cr2 Li2 Cl2 Li3 -75.2(4) . . . . ?
O1 Li2 Cl2 Li4 113.4(5) . . . . ?
O5 Li2 Cl2 Li4 -29.7(6) . . . . ?
O10 Li2 Cl2 Li4 -136.2(4) . . . . ?
O9 Li2 Cl2 Li4 40.4(4) . . . . ?
Cr1 Li2 Cl2 Li4 77.5(4) . . . . ?
Cr2 Li2 Cl2 Li4 4.3(4) . . . . ?
C56 O6 Li4 O11 -2.0(11) . . . . ?
Cr2 O6 Li4 O11 173.7(5) . . . . ?
C56 O6 Li4 Cl2 124.4(5) . . . . ?
Cr2 O6 Li4 Cl2 -59.9(8) . . . . ?
C56 O6 Li4 Cl1 -123.6(4) . . . . ?
Cr2 O6 Li4 Cl1 52.0(7) . . . . ?
Cr2 O6 Li4 C56 175.7(8) . . . . ?
C56 O6 Li4 Li3 179.7(7) . . . . ?
Cr2 O6 Li4 Li3 -4.6(12) . . . . ?
Li3 Cl2 Li4 O6 119.6(6) . . . . ?
Li2 Cl2 Li4 O6 19.7(6) . . . . ?
Li3 Cl2 Li4 O11 -111.4(6) . . . . ?
Li2 Cl2 Li4 O11 148.7(6) . . . . ?
Li3 Cl2 Li4 Cl1 5.5(4) . . . . ?
Li2 Cl2 Li4 Cl1 -94.4(4) . . . . ?
Li3 Cl2 Li4 C56 145.6(6) . . . . ?
Li2 Cl2 Li4 C56 45.7(6) . . . . ?
Li2 Cl2 Li4 Li3 -99.9(4) . . . . ?
Li3 Cl1 Li4 O6 -121.2(6) . . . . ?
Li1 Cl1 Li4 O6 -20.4(6) . . . . ?
Li3 Cl1 Li4 O11 113.1(6) . . . . ?
Li1 Cl1 Li4 O11 -146.1(5) . . . . ?
Li3 Cl1 Li4 Cl2 -5.4(4) . . . . ?
Li1 Cl1 Li4 Cl2 95.4(4) . . . . ?
Li3 Cl1 Li4 C56 -146.7(5) . . . . ?
Li1 Cl1 Li4 C56 -45.9(5) . . . . ?
Li1 Cl1 Li4 Li3 100.8(4) . . . . ?
C57 C56 Li4 O6 106.8(7) . . . . ?
C61 C56 Li4 O6 -111.0(6) . . . . ?
O6 C56 Li4 O11 178.2(10) . . . . ?
C57 C56 Li4 O11 -75.0(7) . . . . ?
C61 C56 Li4 O11 67.2(7) . . . . ?
O6 C56 Li4 Cl2 -67.2(5) . . . . ?
C57 C56 Li4 Cl2 39.6(7) . . . . ?
C61 C56 Li4 Cl2 -178.2(5) . . . . ?
O6 C56 Li4 Cl1 66.7(6) . . . . ?
C57 C56 Li4 Cl1 173.6(5) . . . . ?
C61 C56 Li4 Cl1 -44.2(6) . . . . ?
O6 C56 Li4 Li3 -0.6(12) . . . . ?
C57 C56 Li4 Li3 106.3(14) . . . . ?
C61 C56 Li4 Li3 -111.5(14) . . . . ?
O2 Li3 Li4 O6 -0.7(14) . . . . ?
N4 Li3 Li4 O6 165.6(9) . . . . ?
Cl2 Li3 Li4 O6 -87.5(9) . . . . ?
Cl1 Li3 Li4 O6 85.7(9) . . . . ?
C12 Li3 Li4 O6 -0.6(19) . . . . ?
O2 Li3 Li4 O11 -179.0(8) . . . . ?
N4 Li3 Li4 O11 -12.6(14) . . . . ?
Cl2 Li3 Li4 O11 94.2(8) . . . . ?
Cl1 Li3 Li4 O11 -92.5(8) . . . . ?
C12 Li3 Li4 O11 -178.8(10) . . . . ?
O2 Li3 Li4 Cl2 86.8(8) . . . . ?
N4 Li3 Li4 Cl2 -106.8(10) . . . . ?
Cl1 Li3 Li4 Cl2 173.3(5) . . . . ?
C12 Li3 Li4 Cl2 86.9(13) . . . . ?
O2 Li3 Li4 Cl1 -86.5(8) . . . . ?
N4 Li3 Li4 Cl1 79.9(9) . . . . ?
Cl2 Li3 Li4 Cl1 -173.3(5) . . . . ?
C12 Li3 Li4 Cl1 -86.3(13) . . . . ?
O2 Li3 Li4 C56 0(2) . . . . ?
N4 Li3 Li4 C56 165.9(11) . . . . ?
Cl2 Li3 Li4 C56 -87.2(14) . . . . ?
Cl1 Li3 Li4 C56 86.0(14) . . . . ?
C12 Li3 Li4 C56 0(2) . . . . ?
O6 Li4 O11 C101 77.9(12) . . . . ?
Cl2 Li4 O11 C101 -47.7(10) . . . . ?
Cl1 Li4 O11 C101 -161.5(8) . . . . ?
C56 Li4 O11 C101 77.0(9) . . . . ?
Li3 Li4 O11 C101 -103.7(10) . . . . ?
O6 Li4 O11 C104 -74.6(11) . . . . ?
Cl2 Li4 O11 C104 159.8(7) . . . . ?
Cl1 Li4 O11 C104 46.0(9) . . . . ?
C56 Li4 O11 C104 -75.5(8) . . . . ?
Li3 Li4 O11 C104 103.8(9) . . . . ?
C104 O11 C101 C102 0.4(14) . . . . ?
Li4 O11 C101 C102 -155.4(11) . . . . ?
O11 C101 C102 C103 17.8(19) . . . . ?
C101 C102 C103 C104 -28.4(19) . . . . ?
C101 O11 C104 C103 -17.7(12) . . . . ?
Li4 O11 C104 C103 137.7(8) . . . . ?
C102 C103 C104 O11 28.7(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         3.887
_refine_diff_density_min         -2.061
_refine_diff_density_rms         0.111

data_2
_database_code_depnum_ccdc_archive 'CCDC 697236'

_chemical_name_common            'Compound 2'
_chemical_melting_point          ?
_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

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.1144(15)
_cell_length_b                   23.373(2)
_cell_length_c                   24.339(2)
_cell_angle_alpha                102.3503(16)
_cell_angle_beta                 98.4355(17)
_cell_angle_gamma                94.8829(17)
_cell_volume                     9339.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    13091
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      27.62

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3584
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   '(SADABS v2.01; Sheldrick, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            54754
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_av_sigmaI/netI    0.2194
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         22.50
_reflns_number_total             24403
_reflns_number_gt                10448
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1268P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24403
_refine_ls_number_parameters     2277
_refine_ls_number_restraints     912
_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2665
_refine_ls_wR_factor_gt          0.2035
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0346(9) 0.0365(10) 0.0198(9) 0.0182(7) 0.0071(7) 0.0145(7)
Cr2 0.0351(9) 0.0291(9) 0.0226(9) 0.0166(7) 0.0056(7) 0.0137(7)
O1 0.038(4) 0.032(4) 0.011(3) 0.012(3) 0.006(3) 0.009(3)
O2 0.042(4) 0.038(4) 0.024(4) 0.023(3) 0.013(3) 0.021(3)
O3 0.040(4) 0.044(4) 0.014(3) 0.015(3) 0.003(3) 0.011(3)
O4 0.038(4) 0.025(4) 0.020(4) 0.016(3) 0.005(3) 0.009(3)
O5 0.044(4) 0.035(4) 0.008(3) 0.009(3) 0.007(3) 0.009(3)
O6 0.035(3) 0.028(4) 0.027(4) 0.021(3) 0.004(2) 0.016(3)
O7 0.040(4) 0.025(4) 0.022(4) 0.013(3) 0.007(3) 0.015(3)
O8 0.033(4) 0.026(4) 0.023(4) 0.020(3) 0.011(3) 0.015(3)
C1 0.026(5) 0.028(6) 0.012(5) 0.009(4) 0.004(4) 0.009(4)
C2 0.022(5) 0.038(6) 0.016(5) 0.017(4) 0.006(4) 0.008(4)
C3 0.028(4) 0.029(4) 0.020(4) 0.016(3) 0.006(3) 0.006(3)
C4 0.038(6) 0.047(7) 0.014(5) 0.014(5) 0.007(4) 0.008(5)
C5 0.042(6) 0.035(6) 0.026(6) 0.012(5) 0.006(5) 0.024(5)
C6 0.036(6) 0.029(6) 0.029(6) 0.013(5) 0.001(5) 0.008(5)
C7 0.057(6) 0.046(5) 0.042(6) 0.028(5) 0.026(5) 0.025(5)
C8 0.066(7) 0.237(15) 0.066(9) 0.002(9) 0.020(6) 0.084(8)
C9 0.163(11) 0.046(5) 0.107(11) 0.014(6) 0.098(8) 0.041(7)
C10 0.154(12) 0.083(8) 0.071(8) 0.056(7) 0.081(7) 0.072(8)
C11 0.044(6) 0.024(6) 0.025(6) 0.010(4) 0.004(4) 0.013(5)
C12 0.043(6) 0.034(6) 0.031(6) 0.026(5) 0.011(5) 0.013(5)
C13 0.039(6) 0.032(6) 0.029(6) 0.027(5) 0.011(5) 0.014(5)
C14 0.050(6) 0.030(6) 0.038(7) 0.018(5) 0.009(5) 0.013(5)
C15 0.044(6) 0.025(6) 0.064(8) 0.022(6) -0.009(6) 0.013(5)
C16 0.050(7) 0.033(6) 0.042(7) 0.029(6) -0.007(5) 0.001(5)
C17 0.044(5) 0.037(5) 0.030(5) 0.029(3) 0.007(4) 0.009(4)
C18 0.084(6) 0.038(5) 0.080(7) 0.025(5) 0.001(5) 0.024(5)
C19 0.073(7) 0.059(10) 0.081(13) 0.001(8) 0.005(7) 0.042(6)
C20 0.083(13) 0.029(7) 0.073(8) 0.030(6) 0.024(9) 0.029(7)
C21 0.088(8) 0.058(8) 0.068(6) 0.029(6) -0.011(6) 0.035(6)
C19X 0.071(15) 0.058(17) 0.094(14) 0.044(15) -0.005(12) 0.031(13)
C20X 0.087(17) 0.038(12) 0.048(17) 0.009(12) 0.022(13) 0.032(12)
C21X 0.072(11) 0.073(11) 0.080(9) 0.020(8) 0.001(7) 0.017(9)
C22 0.042(5) 0.049(5) 0.025(4) 0.030(4) 0.007(4) 0.009(4)
C23 0.030(6) 0.052(7) 0.014(5) 0.017(5) 0.008(4) 0.017(5)
C24 0.030(5) 0.046(5) 0.019(5) 0.019(4) 0.014(4) 0.011(4)
C25 0.036(6) 0.051(7) 0.024(6) 0.028(5) 0.015(4) 0.023(5)
C26 0.036(6) 0.047(7) 0.017(5) 0.013(5) 0.012(4) 0.017(5)
C27 0.034(6) 0.036(6) 0.019(5) 0.007(5) 0.011(4) 0.004(5)
C28 0.028(6) 0.044(6) 0.011(5) 0.012(4) 0.011(4) 0.013(5)
C29 0.047(6) 0.057(6) 0.039(6) 0.024(5) 0.011(5) 0.013(5)
C30 0.060(11) 0.187(17) 0.062(9) 0.004(9) 0.016(8) 0.064(12)
C31 0.035(8) 0.107(11) 0.101(11) 0.077(10) -0.010(8) 0.017(8)
C32 0.058(10) 0.070(8) 0.108(13) 0.034(7) -0.030(9) 0.003(7)
C33 0.051(6) 0.027(6) 0.026(6) 0.013(5) 0.009(5) 0.012(5)
C34 0.029(5) 0.015(5) 0.030(5) 0.017(4) 0.010(4) 0.006(4)
C35 0.035(5) 0.024(5) 0.023(5) 0.019(4) 0.008(4) 0.011(4)
C36 0.041(6) 0.025(6) 0.029(6) 0.019(5) 0.006(5) 0.015(5)
C37 0.027(6) 0.031(6) 0.035(6) 0.018(5) 0.010(5) 0.009(4)
C38 0.055(7) 0.022(6) 0.021(6) 0.013(4) 0.012(5) 0.019(5)
C39 0.027(6) 0.027(6) 0.030(6) 0.018(4) 0.017(4) 0.013(4)
C40 0.051(7) 0.042(7) 0.038(7) 0.020(5) 0.014(5) 0.010(5)
C41 0.048(7) 0.079(9) 0.088(10) 0.015(8) 0.036(7) 0.016(6)
C42 0.050(7) 0.077(9) 0.048(8) 0.020(7) 0.006(6) 0.005(6)
C43 0.064(8) 0.079(9) 0.039(7) 0.016(6) 0.012(6) -0.010(7)
C44 0.031(4) 0.021(4) 0.023(4) 0.015(3) 0.008(3) 0.007(3)
C45 0.024(5) 0.034(6) 0.014(5) 0.011(4) 0.004(4) 0.013(4)
C46 0.026(4) 0.027(4) 0.017(4) 0.013(3) 0.001(3) 0.006(3)
C47 0.053(6) 0.029(6) 0.019(5) 0.012(5) 0.006(5) 0.017(5)
C48 0.052(7) 0.033(6) 0.026(6) 0.008(5) 0.012(5) 0.016(5)
C49 0.046(6) 0.050(7) 0.023(6) 0.028(5) 0.015(5) 0.018(5)
C50 0.030(5) 0.032(5) 0.020(5) 0.020(4) 0.006(4) 0.011(4)
C51 0.086(7) 0.049(6) 0.037(5) 0.014(5) 0.030(5) 0.029(5)
C52 0.129(15) 0.093(15) 0.034(7) 0.022(9) 0.047(8) 0.055(12)
C53 0.079(10) 0.075(11) 0.092(13) 0.034(11) 0.049(9) 0.029(7)
C54 0.081(14) 0.061(9) 0.066(12) 0.027(10) 0.038(10) 0.041(8)
C52X 0.107(19) 0.074(16) 0.064(17) 0.025(12) 0.063(13) 0.038(12)
C53X 0.076(19) 0.08(2) 0.053(17) 0.012(13) 0.028(11) 0.039(14)
C54X 0.080(16) 0.077(15) 0.040(15) -0.004(10) 0.036(10) 0.027(11)
C55 0.034(3) 0.029(4) 0.026(3) 0.020(3) 0.007(3) 0.005(3)
C56 0.031(3) 0.023(4) 0.029(3) 0.017(3) 0.004(3) 0.014(3)
C57 0.031(3) 0.025(4) 0.026(3) 0.019(3) 0.003(2) 0.011(3)
C58 0.033(3) 0.027(4) 0.027(4) 0.019(3) 0.008(3) 0.011(3)
C59 0.032(3) 0.029(4) 0.034(4) 0.021(3) 0.004(3) 0.010(3)
C60 0.043(6) 0.023(5) 0.028(6) 0.019(4) 0.009(5) 0.010(5)
C61 0.040(5) 0.022(5) 0.025(4) 0.018(3) 0.010(4) 0.013(4)
C62 0.033(6) 0.063(6) 0.039(5) 0.024(5) 0.009(4) 0.006(5)
C63 0.049(9) 0.110(13) 0.047(6) 0.007(7) 0.018(7) -0.005(9)
C64 0.055(9) 0.072(6) 0.081(12) 0.015(7) 0.030(9) -0.014(7)
C65 0.034(8) 0.125(12) 0.087(10) 0.064(11) 0.001(7) 0.013(9)
C63X 0.06(2) 0.077(17) 0.07(2) 0.010(14) 0.03(2) 0.01(2)
C64X 0.04(2) 0.079(18) 0.07(2) 0.045(16) 0.014(19) -0.017(19)
C65X 0.042(19) 0.10(2) 0.061(16) 0.021(14) -0.007(12) 0.00(2)
C66 0.038(6) 0.027(6) 0.031(6) 0.018(5) 0.000(4) 0.009(4)
C67 0.031(6) 0.034(6) 0.020(5) 0.005(5) 0.010(4) 0.012(5)
C68 0.027(6) 0.030(6) 0.022(5) 0.009(4) 0.008(4) 0.008(5)
C69 0.030(6) 0.032(6) 0.039(6) 0.014(5) 0.016(5) 0.010(5)
C70 0.040(6) 0.037(6) 0.017(5) 0.018(5) 0.006(4) 0.013(5)
C71 0.046(7) 0.037(6) 0.022(6) 0.018(5) 0.005(5) 0.013(5)
C72 0.030(6) 0.037(6) 0.021(5) 0.011(5) 0.010(4) 0.013(5)
C73 0.047(7) 0.049(7) 0.032(7) 0.022(5) -0.004(5) 0.001(6)
C74 0.070(9) 0.061(9) 0.122(12) 0.026(8) -0.001(8) 0.030(7)
C75 0.071(9) 0.133(13) 0.064(10) 0.054(9) -0.022(7) -0.030(8)
C76 0.044(7) 0.068(8) 0.053(8) 0.016(6) 0.005(5) 0.014(6)
C77 0.043(6) 0.033(6) 0.009(5) 0.016(4) 0.005(4) 0.014(5)
C78 0.029(5) 0.024(5) 0.023(6) 0.016(4) 0.006(4) 0.010(4)
C79 0.041(5) 0.027(5) 0.018(5) 0.013(4) 0.009(4) 0.016(4)
C80 0.041(5) 0.032(5) 0.020(4) 0.019(3) 0.004(4) 0.016(4)
C81 0.038(5) 0.027(5) 0.022(5) 0.016(4) 0.008(4) 0.013(4)
C82 0.040(6) 0.019(5) 0.031(6) 0.014(4) 0.020(5) 0.013(4)
C83 0.038(6) 0.019(5) 0.021(5) 0.011(4) 0.010(4) 0.011(4)
C84 0.044(6) 0.036(6) 0.034(6) 0.022(5) 0.009(5) 0.017(5)
C85 0.058(7) 0.041(7) 0.067(8) 0.039(6) 0.004(6) 0.024(5)
C86 0.062(7) 0.053(7) 0.050(7) 0.016(6) 0.018(6) 0.041(6)
C87 0.041(6) 0.051(7) 0.045(7) 0.021(6) 0.010(5) 0.022(5)
C88 0.041(6) 0.022(5) 0.020(5) 0.012(4) -0.001(4) 0.011(4)
N1 0.031(4) 0.035(4) 0.019(3) 0.018(3) 0.002(3) 0.003(3)
C89 0.021(5) 0.053(7) 0.019(6) 0.016(5) 0.012(4) 0.011(5)
C90 0.036(7) 0.136(12) 0.057(8) 0.001(8) 0.009(6) 0.037(7)
N2 0.034(3) 0.033(4) 0.019(3) 0.020(3) 0.003(3) 0.006(3)
C91 0.036(5) 0.042(6) 0.021(5) 0.021(4) 0.009(4) 0.008(4)
C92 0.049(6) 0.089(9) 0.090(9) 0.050(8) 0.030(6) 0.032(6)
K1 0.0601(16) 0.0490(16) 0.0337(14) 0.0107(12) 0.0106(11) 0.0120(12)
N3 0.154(15) 0.136(14) 0.21(2) 0.122(14) -0.005(12) -0.030(11)
C93 0.133(16) 0.037(9) 0.107(14) -0.003(9) -0.059(12) 0.030(10)
C94 0.083(10) 0.074(10) 0.133(14) 0.069(10) 0.045(9) 0.012(8)
N4 0.226(18) 0.156(15) 0.052(9) 0.001(10) 0.026(11) -0.002(12)
C95 0.25(3) 0.084(13) 0.127(19) 0.001(14) 0.085(19) -0.069(15)
C96 0.20(2) 0.131(16) 0.111(16) -0.025(13) 0.047(14) -0.066(14)
N5 0.134(14) 0.180(13) 0.158(15) -0.024(11) -0.037(9) 0.050(11)
C97 0.116(14) 0.124(11) 0.182(17) 0.047(12) 0.007(10) 0.060(11)
C98 0.133(15) 0.25(2) 0.32(2) 0.244(19) 0.004(13) 0.045(15)
N6 0.121(9) 0.075(8) 0.040(7) 0.030(6) 0.028(6) 0.039(7)
C99 0.058(7) 0.079(10) 0.017(6) 0.014(6) 0.011(5) 0.024(7)
C100 0.074(8) 0.054(8) 0.022(6) 0.003(5) 0.010(5) 0.019(6)
Cr3 0.0383(9) 0.0279(9) 0.0185(9) 0.0137(7) 0.0059(7) 0.0109(7)
Cr4 0.0447(10) 0.0302(9) 0.0200(9) 0.0121(7) 0.0032(7) 0.0132(7)
O9 0.043(4) 0.024(4) 0.014(3) 0.003(3) 0.004(3) 0.004(3)
O10 0.031(3) 0.027(3) 0.018(3) 0.017(2) 0.000(2) 0.007(2)
O11 0.038(4) 0.028(4) 0.015(3) 0.012(3) 0.005(3) 0.007(3)
O12 0.033(4) 0.029(4) 0.024(4) 0.012(3) 0.006(3) 0.012(3)
O13 0.040(4) 0.027(4) 0.014(3) 0.008(3) 0.003(3) 0.001(3)
O14 0.053(4) 0.027(4) 0.026(4) 0.018(3) -0.006(3) 0.014(3)
O15 0.052(4) 0.029(4) 0.018(4) 0.007(3) 0.005(3) 0.013(3)
O16 0.038(4) 0.025(4) 0.020(4) 0.014(3) 0.005(3) 0.009(3)
C101 0.024(5) 0.033(6) 0.011(5) 0.000(4) 0.001(4) 0.006(4)
C102 0.034(5) 0.018(5) 0.026(5) 0.016(4) 0.010(4) 0.007(4)
C103 0.040(5) 0.028(5) 0.016(5) 0.015(4) 0.009(4) 0.017(4)
C104 0.043(6) 0.031(6) 0.028(6) 0.018(5) 0.006(5) 0.018(5)
C105 0.039(6) 0.034(6) 0.026(6) 0.011(5) 0.006(5) 0.006(5)
C106 0.038(6) 0.026(6) 0.011(5) 0.006(4) 0.005(4) 0.011(5)
C107 0.048(7) 0.041(7) 0.040(7) 0.024(5) 0.002(5) 0.009(5)
C108 0.093(9) 0.061(8) 0.026(7) 0.002(6) -0.016(6) 0.025(7)
C109 0.063(8) 0.091(10) 0.065(9) 0.048(8) -0.014(6) 0.005(7)
C110 0.082(8) 0.053(8) 0.043(7) 0.026(6) -0.016(6) 0.002(6)
C111 0.047(6) 0.021(5) 0.030(6) 0.016(4) 0.001(5) 0.013(5)
C112 0.029(4) 0.023(5) 0.029(4) 0.017(4) 0.001(3) 0.012(4)
C113 0.029(4) 0.023(4) 0.021(4) 0.015(3) 0.005(3) 0.008(3)
C114 0.059(7) 0.014(5) 0.027(6) 0.015(4) 0.000(5) 0.011(5)
C115 0.034(6) 0.028(6) 0.040(7) 0.023(5) 0.003(5) 0.004(5)
C116 0.038(4) 0.031(5) 0.027(5) 0.025(4) 0.005(3) 0.008(3)
C117 0.034(3) 0.026(4) 0.025(3) 0.021(3) 0.000(3) 0.008(3)
C118 0.055(8) 0.052(8) 0.051(8) 0.025(6) -0.003(6) 0.007(6)
C119 0.071(10) 0.129(14) 0.154(15) 0.095(12) -0.005(9) -0.028(9)
C120 0.058(9) 0.105(12) 0.125(14) 0.009(10) 0.002(8) 0.000(8)
C121 0.066(9) 0.113(13) 0.110(13) 0.006(10) 0.010(8) -0.025(8)
C122 0.039(5) 0.036(4) 0.021(4) 0.023(3) 0.006(4) 0.011(3)
C123 0.031(5) 0.028(5) 0.008(5) 0.008(4) 0.003(4) 0.007(4)
C124 0.037(4) 0.030(4) 0.012(4) 0.015(3) 0.002(3) 0.007(3)
C125 0.047(5) 0.032(6) 0.028(5) 0.025(4) 0.021(4) 0.012(4)
C126 0.049(6) 0.039(6) 0.007(5) 0.008(4) 0.003(4) 0.005(5)
C127 0.043(6) 0.031(6) 0.016(5) 0.014(4) 0.005(4) 0.016(5)
C128 0.045(6) 0.027(6) 0.010(5) 0.010(4) 0.004(4) 0.002(5)
C129 0.039(6) 0.035(6) 0.029(6) 0.023(5) 0.006(5) 0.006(5)
C130 0.050(7) 0.058(8) 0.069(9) 0.030(7) 0.010(6) 0.023(6)
C131 0.049(7) 0.054(8) 0.062(8) 0.014(6) 0.024(6) 0.018(6)
C132 0.057(8) 0.123(11) 0.052(8) 0.054(8) 0.031(6) 0.028(7)
C133 0.054(6) 0.028(6) 0.014(5) 0.005(4) 0.006(4) 0.010(5)
C134 0.037(6) 0.021(5) 0.030(6) 0.019(5) 0.008(5) 0.013(4)
C135 0.035(6) 0.028(6) 0.021(5) 0.015(4) 0.013(4) 0.007(5)
C136 0.052(6) 0.025(6) 0.025(6) 0.011(4) 0.011(5) 0.016(5)
C137 0.039(6) 0.026(6) 0.036(6) 0.018(5) 0.010(5) 0.012(5)
C138 0.044(6) 0.036(6) 0.018(5) 0.018(5) 0.005(5) 0.011(5)
C139 0.030(5) 0.031(6) 0.019(5) 0.018(4) 0.011(4) 0.011(4)
C140 0.048(6) 0.044(7) 0.030(6) 0.021(5) 0.016(5) 0.025(5)
C141 0.083(9) 0.065(8) 0.054(8) 0.047(7) 0.019(6) 0.031(7)
C142 0.072(8) 0.067(8) 0.043(7) 0.034(6) 0.013(6) 0.043(6)
C143 0.046(7) 0.062(8) 0.047(7) 0.031(6) 0.001(5) 0.021(6)
C144 0.038(5) 0.035(5) 0.019(5) 0.020(4) 0.008(4) 0.012(4)
C145 0.034(6) 0.033(6) 0.017(5) 0.005(4) 0.004(5) 0.006(5)
C146 0.032(6) 0.029(6) 0.023(6) 0.017(4) 0.005(4) 0.000(5)
C147 0.040(6) 0.023(6) 0.041(7) 0.015(5) 0.019(5) 0.006(5)
C148 0.041(6) 0.042(7) 0.020(6) 0.014(5) 0.004(5) 0.012(5)
C149 0.048(6) 0.032(6) 0.017(5) 0.016(4) 0.008(5) 0.016(5)
C150 0.027(5) 0.037(6) 0.028(6) 0.017(5) 0.006(5) 0.009(5)
C151 0.048(7) 0.054(7) 0.031(7) 0.021(5) -0.008(5) 0.000(6)
C152 0.099(10) 0.127(13) 0.028(8) 0.000(8) 0.002(7) -0.022(9)
C153 0.062(8) 0.052(8) 0.066(9) 0.023(6) -0.028(6) -0.010(6)
C154 0.059(8) 0.071(9) 0.090(10) 0.041(8) -0.014(7) -0.001(7)
C155 0.037(6) 0.031(6) 0.022(6) 0.019(5) 0.005(4) 0.005(5)
C156 0.038(6) 0.040(6) 0.025(6) 0.017(5) -0.006(5) 0.015(5)
C157 0.050(6) 0.031(6) 0.020(6) 0.004(5) 0.004(5) 0.009(5)
C158 0.035(6) 0.039(6) 0.019(5) 0.014(5) 0.002(4) 0.010(5)
C159 0.052(6) 0.028(6) 0.033(6) 0.018(5) 0.008(5) 0.016(5)
C160 0.051(6) 0.038(6) 0.020(6) 0.014(5) -0.002(5) 0.022(5)
C161 0.069(7) 0.023(6) 0.019(6) 0.010(5) 0.008(5) 0.017(5)
C162 0.051(5) 0.041(5) 0.042(5) 0.022(4) 0.001(4) 0.024(4)
C163 0.086(15) 0.093(15) 0.040(6) 0.011(9) -0.007(9) 0.048(13)
C164 0.085(16) 0.032(7) 0.071(14) 0.023(9) -0.006(12) 0.035(9)
C165 0.065(11) 0.104(16) 0.092(15) 0.048(14) 0.025(11) 0.031(11)
C16A 0.049(11) 0.078(14) 0.093(17) 0.030(10) -0.006(10) 0.009(8)
C16B 0.068(10) 0.057(10) 0.062(8) 0.042(7) 0.003(7) 0.023(7)
C16C 0.102(18) 0.076(14) 0.059(12) 0.011(9) -0.002(10) 0.066(11)
C166 0.058(7) 0.036(6) 0.015(5) 0.003(5) -0.002(5) 0.016(5)
C167 0.041(6) 0.040(7) 0.019(6) 0.008(5) 0.001(5) 0.019(5)
C168 0.046(7) 0.043(7) 0.020(6) 0.008(5) 0.006(5) 0.016(5)
C169 0.058(7) 0.039(7) 0.018(6) 0.010(5) 0.006(5) 0.016(6)
C170 0.075(8) 0.041(7) 0.011(5) 0.004(5) 0.007(5) 0.030(6)
C171 0.068(8) 0.041(7) 0.018(6) 0.016(5) 0.011(5) 0.016(6)
C172 0.046(6) 0.033(6) 0.016(5) 0.005(4) 0.006(5) 0.013(5)
C173 0.084(9) 0.045(7) 0.038(7) 0.017(6) 0.022(6) 0.036(7)
C174 0.081(8) 0.058(8) 0.035(7) 0.015(6) 0.018(6) 0.047(6)
C175 0.071(9) 0.057(8) 0.081(10) 0.021(7) 0.011(7) 0.026(7)
C176 0.114(10) 0.059(8) 0.055(8) 0.031(6) 0.041(7) 0.057(7)
C177 0.054(6) 0.030(5) 0.023(5) 0.016(3) 0.012(4) 0.016(4)
C178 0.030(4) 0.021(4) 0.029(3) 0.018(3) 0.007(3) 0.009(3)
C179 0.034(3) 0.027(4) 0.025(3) 0.018(3) 0.004(3) 0.014(3)
C180 0.041(4) 0.035(6) 0.030(6) 0.021(4) 0.018(4) 0.017(4)
C181 0.035(6) 0.035(6) 0.028(6) 0.016(5) 0.004(5) 0.014(5)
C182 0.046(7) 0.027(6) 0.026(6) 0.020(5) 0.006(5) 0.016(5)
C183 0.031(5) 0.025(5) 0.026(4) 0.021(3) 0.013(4) 0.012(4)
C184 0.044(7) 0.056(7) 0.041(7) 0.029(6) 0.016(5) 0.028(6)
C185 0.054(8) 0.077(9) 0.078(10) 0.015(7) 0.012(6) 0.021(7)
C186 0.044(7) 0.089(9) 0.060(8) 0.051(7) 0.018(6) 0.012(6)
C187 0.050(7) 0.079(9) 0.047(8) 0.026(7) -0.001(6) 0.002(6)
C188 0.047(6) 0.014(5) 0.026(6) 0.014(4) 0.004(5) 0.003(4)
N7 0.050(5) 0.018(4) 0.014(4) 0.009(3) 0.014(4) 0.007(4)
C189 0.034(6) 0.046(7) 0.022(6) 0.018(5) 0.009(5) 0.012(5)
C190 0.045(7) 0.125(12) 0.046(8) 0.029(7) 0.008(6) 0.027(7)
N8 0.047(5) 0.034(5) 0.018(5) 0.007(4) 0.012(4) 0.011(4)
C191 0.059(8) 0.033(6) 0.022(6) 0.014(5) 0.013(5) 0.006(6)
C192 0.029(7) 0.137(13) 0.096(11) 0.055(9) -0.006(6) 0.018(7)
K2 0.0571(15) 0.0536(16) 0.0311(14) 0.0107(12) 0.0078(11) 0.0169(12)
N9 0.113(10) 0.103(10) 0.058(8) 0.043(7) 0.014(6) 0.005(8)
C193 0.062(8) 0.074(10) 0.027(7) 0.007(7) -0.001(6) 0.010(7)
C194 0.055(7) 0.068(9) 0.029(7) 0.002(6) 0.009(5) 0.013(6)
N10 0.132(12) 0.177(13) 0.216(15) -0.050(11) 0.101(11) -0.009(11)
C195 0.094(11) 0.108(11) 0.162(14) 0.021(10) 0.052(10) 0.001(10)
C196 0.097(10) 0.237(18) 0.180(16) 0.164(15) 0.054(11) 0.047(12)
N11 0.227(14) 0.061(9) 0.326(19) 0.052(11) 0.164(13) 0.060(10)
C197 0.198(14) 0.072(10) 0.213(17) 0.041(11) 0.123(12) 0.041(10)
C198 0.128(12) 0.038(7) 0.132(13) 0.028(8) 0.020(9) 0.019(7)
N12 0.44(3) 0.35(3) 0.32(2) 0.264(19) 0.19(2) 0.265(19)
C199 0.31(2) 0.23(2) 0.195(18) 0.170(14) 0.154(17) 0.167(15)
C200 0.192(17) 0.137(15) 0.144(16) 0.082(12) 0.072(13) 0.073(12)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.104

data_3
_database_code_depnum_ccdc_archive 'CCDC 697237'

_chemical_name_common            'Compound 3'
_chemical_melting_point          ?
_chemical_formula_moiety         'C224 H314 Cr4 K6 O34, 6(C4 H8 O)'
_chemical_formula_sum            'C248 H362 Cr4 K6 O40'
_chemical_formula_weight         4425.98

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'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.9918(18)
_cell_length_b                   17.4045(19)
_cell_length_c                   22.146(2)
_cell_angle_alpha                105.255(3)
_cell_angle_beta                 96.182(3)
_cell_angle_gamma                105.001(2)
_cell_volume                     5993.7(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    23903
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.62

_exptl_crystal_description       plate
_exptl_crystal_colour            'colourless/blue dichroic'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2380
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   'semi-empirical from \y-scans'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.6875
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        20
_diffrn_reflns_number            35853
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.1870
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.00
_reflns_number_total             22539
_reflns_number_gt                11660
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'local programs'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. Platon squeeze recovered
197 electrons. so, added 5 thfs per cell.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1912P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0093(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         22539
_refine_ls_number_parameters     1427
_refine_ls_number_restraints     1253
_refine_ls_R_factor_all          0.1748
_refine_ls_R_factor_gt           0.1261
_refine_ls_wR_factor_ref         0.3470
_refine_ls_wR_factor_gt          0.3240
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.248
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.14360(8) 0.89241(8) 0.27593(6) 0.0164(3) Uani 1 1 d U B .
O1 O 0.1616(3) 0.9788(3) 0.3586(3) 0.0230(13) Uani 1 1 d . B .
O2 O 0.2609(3) 0.9140(3) 0.2829(3) 0.0222(13) Uani 1 1 d . . .
O3 O 0.1340(3) 0.8152(3) 0.1867(3) 0.0191(12) Uani 1 1 d U . .
O4 O 0.1591(3) 0.9774(3) 0.2347(3) 0.0207(12) Uani 1 1 d U . .
C1 C 0.2248(5) 1.0483(5) 0.3654(4) 0.0179(17) Uani 1 1 d . . .
C2 C 0.2117(5) 1.1155(5) 0.3458(4) 0.0195(17) Uani 1 1 d . . .
C3 C 0.2787(5) 1.1855(5) 0.3533(4) 0.0245(19) Uani 1 1 d . . .
H3 H 0.2690 1.2302 0.3398 0.029 Uiso 1 1 calc R . .
C4 C 0.3589(5) 1.1924(6) 0.3797(4) 0.028(2) Uani 1 1 d . . .
C5 C 0.3709(5) 1.1255(5) 0.3974(4) 0.027(2) Uani 1 1 d . . .
H5 H 0.4256 1.1286 0.4148 0.032 Uiso 1 1 calc R . .
C6 C 0.3068(5) 1.0533(5) 0.3911(4) 0.0234(19) Uani 1 1 d . . .
C7 C 0.4270(6) 1.2723(6) 0.3927(5) 0.048(3) Uani 1 1 d D . .
C8 C 0.4246(9) 1.3089(11) 0.3351(7) 0.103(7) Uani 1 1 d D . .
H8A H 0.4720 1.3591 0.3442 0.155 Uiso 1 1 calc R . .
H8B H 0.3729 1.3234 0.3286 0.155 Uiso 1 1 calc R . .
H8C H 0.4273 1.2671 0.2965 0.155 Uiso 1 1 calc R . .
C9 C 0.4101(9) 1.3414(8) 0.4494(7) 0.088(5) Uani 1 1 d D . .
H9A H 0.4037 1.3204 0.4861 0.132 Uiso 1 1 calc R . .
H9B H 0.3593 1.3535 0.4350 0.132 Uiso 1 1 calc R . .
H9C H 0.4570 1.3925 0.4617 0.132 Uiso 1 1 calc R . .
C10 C 0.5123(7) 1.2726(9) 0.4160(8) 0.092(5) Uani 1 1 d D . .
H10A H 0.5280 1.2311 0.3843 0.138 Uiso 1 1 calc R . .
H10B H 0.5141 1.2588 0.4562 0.138 Uiso 1 1 calc R . .
H10C H 0.5511 1.3280 0.4230 0.138 Uiso 1 1 calc R . .
C11 C 0.3250(6) 0.9837(5) 0.4132(4) 0.028(2) Uani 1 1 d . . .
H11A H 0.2728 0.9503 0.4213 0.034 Uiso 1 1 calc R . .
H11B H 0.3643 1.0092 0.4544 0.034 Uiso 1 1 calc R . .
C12 C 0.3201(5) 0.8862(5) 0.3062(4) 0.0243(19) Uani 1 1 d . . .
C13 C 0.3605(6) 0.9245(5) 0.3692(4) 0.028(2) Uani 1 1 d . . .
C14 C 0.4309(6) 0.9040(7) 0.3901(5) 0.041(3) Uani 1 1 d . . .
H14 H 0.4601 0.9312 0.4327 0.050 Uiso 1 1 calc R . .
C15 C 0.4594(7) 0.8442(7) 0.3497(6) 0.044(3) Uani 1 1 d . . .
C16 C 0.4139(7) 0.8030(7) 0.2890(5) 0.043(3) Uani 1 1 d . . .
H16 H 0.4312 0.7608 0.2619 0.051 Uiso 1 1 calc R . .
C17 C 0.3427(5) 0.8211(6) 0.2655(4) 0.028(2) Uani 1 1 d . . .
C18 C 0.5402(7) 0.8274(7) 0.3751(5) 0.058(3) Uani 1 1 d D . .
C19 C 0.5601(8) 0.7615(9) 0.3266(6) 0.078(5) Uani 1 1 d D . .
H19A H 0.6055 0.7458 0.3464 0.116 Uiso 1 1 calc R . .
H19B H 0.5769 0.7828 0.2917 0.116 Uiso 1 1 calc R . .
H19C H 0.5110 0.7125 0.3099 0.116 Uiso 1 1 calc R . .
C20 C 0.6140(7) 0.9053(9) 0.3923(8) 0.092(5) Uani 1 1 d D . .
H20A H 0.6119 0.9439 0.4328 0.138 Uiso 1 1 calc R . .
H20B H 0.6123 0.9324 0.3588 0.138 Uiso 1 1 calc R . .
H20C H 0.6655 0.8900 0.3964 0.138 Uiso 1 1 calc R . .
C21 C 0.5300(10) 0.8018(10) 0.4328(7) 0.091(5) Uani 1 1 d D . .
H21A H 0.4851 0.7491 0.4218 0.137 Uiso 1 1 calc R . .
H21B H 0.5162 0.8450 0.4644 0.137 Uiso 1 1 calc R . .
H21C H 0.5818 0.7941 0.4505 0.137 Uiso 1 1 calc R . .
C22 C 0.2888(6) 0.7730(5) 0.2015(4) 0.027(2) Uani 1 1 d . . .
H22A H 0.2361 0.7386 0.2083 0.033 Uiso 1 1 calc R . .
H22B H 0.3167 0.7342 0.1783 0.033 Uiso 1 1 calc R . .
C23 C 0.1922(5) 0.8402(5) 0.1519(4) 0.0172(15) Uani 1 1 d U . .
C24 C 0.2679(5) 0.8232(5) 0.1591(4) 0.0229(18) Uani 1 1 d U . .
C25 C 0.3263(5) 0.8525(5) 0.1234(4) 0.0259(19) Uani 1 1 d U . .
H25 H 0.3775 0.8399 0.1270 0.031 Uiso 1 1 calc R . .
C26 C 0.3125(5) 0.8985(6) 0.0836(4) 0.030(2) Uani 1 1 d U A .
C27 C 0.2365(5) 0.9163(5) 0.0789(4) 0.0227(18) Uani 1 1 d U . .
H27 H 0.2260 0.9487 0.0522 0.027 Uiso 1 1 calc R . .
C28 C 0.1757(5) 0.8877(5) 0.1123(4) 0.0179(16) Uani 1 1 d U . .
C29 C 0.3755(6) 0.9261(6) 0.0439(5) 0.043(2) Uani 1 1 d DU . .
C30 C 0.3517(13) 0.9725(16) 0.0023(12) 0.079(7) Uani 0.591(16) 1 d PDU A 1
H30A H 0.3371 1.0203 0.0276 0.118 Uiso 0.591(16) 1 calc PR A 1
H30B H 0.3039 0.9359 -0.0307 0.118 Uiso 0.591(16) 1 calc PR A 1
H30C H 0.3983 0.9924 -0.0178 0.118 Uiso 0.591(16) 1 calc PR A 1
C31 C 0.4563(9) 0.9805(11) 0.0904(8) 0.056(5) Uani 0.591(16) 1 d PDU A 1
H31A H 0.4727 0.9496 0.1182 0.084 Uiso 0.591(16) 1 calc PR A 1
H31B H 0.4477 1.0317 0.1163 0.084 Uiso 0.591(16) 1 calc PR A 1
H31C H 0.5001 0.9949 0.0663 0.084 Uiso 0.591(16) 1 calc PR A 1
C32 C 0.3995(14) 0.8527(10) 0.0058(10) 0.064(6) Uani 0.591(16) 1 d PDU A 1
H32A H 0.4148 0.8219 0.0341 0.095 Uiso 0.591(16) 1 calc PR A 1
H32B H 0.4467 0.8729 -0.0136 0.095 Uiso 0.591(16) 1 calc PR A 1
H32C H 0.3524 0.8157 -0.0277 0.095 Uiso 0.591(16) 1 calc PR A 1
C30X C 0.3304(14) 0.8945(18) -0.0260(8) 0.052(7) Uani 0.409(16) 1 d PDU A 2
H30D H 0.2825 0.9157 -0.0297 0.078 Uiso 0.409(16) 1 calc PR A 2
H30E H 0.3114 0.8334 -0.0402 0.078 Uiso 0.409(16) 1 calc PR A 2
H30F H 0.3685 0.9145 -0.0526 0.078 Uiso 0.409(16) 1 calc PR A 2
C31X C 0.4028(17) 1.0190(10) 0.0579(14) 0.057(7) Uani 0.409(16) 1 d PDU A 2
H31D H 0.3540 1.0390 0.0565 0.085 Uiso 0.409(16) 1 calc PR A 2
H31E H 0.4343 1.0339 0.0260 0.085 Uiso 0.409(16) 1 calc PR A 2
H31F H 0.4379 1.0449 0.1004 0.085 Uiso 0.409(16) 1 calc PR A 2
C32X C 0.4458(13) 0.8916(18) 0.0447(16) 0.058(7) Uani 0.409(16) 1 d PDU A 2
H32D H 0.4251 0.8310 0.0358 0.087 Uiso 0.409(16) 1 calc PR A 2
H32E H 0.4822 0.9165 0.0867 0.087 Uiso 0.409(16) 1 calc PR A 2
H32F H 0.4771 0.9044 0.0120 0.087 Uiso 0.409(16) 1 calc PR A 2
C33 C 0.0943(5) 0.9067(5) 0.1036(4) 0.0205(18) Uani 1 1 d . . .
H33A H 0.0520 0.8640 0.1143 0.025 Uiso 1 1 calc R . .
H33B H 0.0776 0.9003 0.0579 0.025 Uiso 1 1 calc R . .
C34 C 0.1183(5) 1.0186(5) 0.2076(4) 0.0212(19) Uani 1 1 d . . .
C35 C 0.0920(5) 0.9917(5) 0.1418(4) 0.0226(18) Uani 1 1 d . . .
C36 C 0.0591(6) 1.0409(5) 0.1130(4) 0.027(2) Uani 1 1 d . . .
H36 H 0.0421 1.0230 0.0680 0.032 Uiso 1 1 calc R . .
C37 C 0.0502(6) 1.1179(6) 0.1492(5) 0.034(2) Uani 1 1 d . . .
C38 C 0.0747(6) 1.1407(6) 0.2143(5) 0.030(2) Uani 1 1 d . . .
H38 H 0.0694 1.1917 0.2396 0.036 Uiso 1 1 calc R . .
C39 C 0.1069(5) 1.0921(5) 0.2440(4) 0.0244(19) Uani 1 1 d . . .
C40 C 0.0138(7) 1.1706(6) 0.1148(5) 0.046(3) Uani 1 1 d D . .
C41 C -0.0767(7) 1.1256(7) 0.0852(6) 0.058(3) Uani 1 1 d D . .
H41A H -0.1071 1.1126 0.1182 0.086 Uiso 1 1 calc R . .
H41B H -0.0812 1.0738 0.0522 0.086 Uiso 1 1 calc R . .
H41C H -0.1004 1.1614 0.0661 0.086 Uiso 1 1 calc R . .
C42 C 0.0581(7) 1.1835(7) 0.0608(6) 0.057(3) Uani 1 1 d D . .
H42A H 0.0291 1.2103 0.0358 0.086 Uiso 1 1 calc R . .
H42B H 0.0585 1.1294 0.0333 0.086 Uiso 1 1 calc R . .
H42C H 0.1153 1.2192 0.0784 0.086 Uiso 1 1 calc R . .
C43 C 0.0182(11) 1.2545(7) 0.1582(6) 0.084(5) Uani 1 1 d D . .
H43A H -0.0106 1.2472 0.1933 0.126 Uiso 1 1 calc R . .
H43B H -0.0083 1.2840 0.1342 0.126 Uiso 1 1 calc R . .
H43C H 0.0764 1.2871 0.1755 0.126 Uiso 1 1 calc R . .
C44 C 0.1251(5) 1.1132(6) 0.3164(4) 0.027(2) Uani 1 1 d . . .
H44A H 0.0836 1.0716 0.3289 0.033 Uiso 1 1 calc R . .
H44B H 0.1174 1.1684 0.3351 0.033 Uiso 1 1 calc R . .
Cr2 Cr 0.00131(8) 0.74059(8) 0.27464(6) 0.0176(3) Uani 1 1 d U B .
O5 O -0.0492(4) 0.7699(3) 0.3495(3) 0.0261(14) Uani 1 1 d U B .
O6 O -0.0167(3) 0.6303(3) 0.2810(3) 0.0212(13) Uani 1 1 d . B .
O7 O 0.0482(4) 0.6915(3) 0.1967(3) 0.0243(13) Uani 1 1 d U . .
O8 O -0.1048(3) 0.6944(3) 0.2214(3) 0.0218(12) Uani 1 1 d U B .
C45 C -0.1190(5) 0.7096(5) 0.3486(4) 0.027(2) Uani 1 1 d U . .
C46 C -0.1967(6) 0.7100(6) 0.3179(5) 0.031(2) Uani 1 1 d . B .
C47 C -0.2664(6) 0.6457(6) 0.3158(5) 0.038(3) Uani 1 1 d . B .
H47 H -0.3186 0.6452 0.2953 0.045 Uiso 1 1 calc R . .
C48 C -0.2634(6) 0.5816(6) 0.3423(5) 0.040(3) Uani 1 1 d . B .
C49 C -0.1866(6) 0.5825(5) 0.3708(5) 0.038(3) Uani 1 1 d . B .
H49 H -0.1830 0.5389 0.3882 0.046 Uiso 1 1 calc R . .
C50 C -0.1138(6) 0.6456(5) 0.3749(4) 0.027(2) Uani 1 1 d . B .
C51 C -0.3410(7) 0.5139(7) 0.3431(6) 0.059(3) Uani 1 1 d DU . .
C52 C -0.4176(11) 0.5210(15) 0.3058(12) 0.081(5) Uani 0.572(18) 1 d PDU B 1
H52A H -0.4213 0.5779 0.3218 0.121 Uiso 0.572(18) 1 calc PR B 1
H52B H -0.4671 0.4812 0.3109 0.121 Uiso 0.572(18) 1 calc PR B 1
H52C H -0.4138 0.5087 0.2606 0.121 Uiso 0.572(18) 1 calc PR B 1
C53 C -0.3562(15) 0.5276(16) 0.4093(7) 0.076(6) Uani 0.572(18) 1 d PDU B 1
H53A H -0.3561 0.5854 0.4272 0.114 Uiso 0.572(18) 1 calc PR B 1
H53B H -0.3124 0.5166 0.4353 0.114 Uiso 0.572(18) 1 calc PR B 1
H53C H -0.4102 0.4896 0.4090 0.114 Uiso 0.572(18) 1 calc PR B 1
C54 C -0.3392(15) 0.4281(9) 0.3123(14) 0.077(6) Uani 0.572(18) 1 d PDU B 1
H54A H -0.3272 0.4235 0.2694 0.116 Uiso 0.572(18) 1 calc PR B 1
H54B H -0.3932 0.3883 0.3094 0.116 Uiso 0.572(18) 1 calc PR B 1
H54C H -0.2960 0.4156 0.3377 0.116 Uiso 0.572(18) 1 calc PR B 1
C52X C -0.3910(16) 0.4758(17) 0.2765(9) 0.067(5) Uani 0.428(18) 1 d PDU B 2
H52D H -0.3579 0.4507 0.2481 0.100 Uiso 0.428(18) 1 calc PR B 2
H52E H -0.4064 0.5191 0.2616 0.100 Uiso 0.428(18) 1 calc PR B 2
H52F H -0.4413 0.4326 0.2763 0.100 Uiso 0.428(18) 1 calc PR B 2
C53X C -0.3922(18) 0.5509(18) 0.3846(17) 0.079(7) Uani 0.428(18) 1 d PDU B 2
H53D H -0.4059 0.5954 0.3703 0.119 Uiso 0.428(18) 1 calc PR B 2
H53E H -0.3614 0.5743 0.4286 0.119 Uiso 0.428(18) 1 calc PR B 2
H53F H -0.4435 0.5078 0.3826 0.119 Uiso 0.428(18) 1 calc PR B 2
C54X C -0.3189(16) 0.4449(15) 0.3613(18) 0.069(6) Uani 0.428(18) 1 d PDU B 2
H54D H -0.2843 0.4229 0.3328 0.104 Uiso 0.428(18) 1 calc PR B 2
H54E H -0.3697 0.4003 0.3579 0.104 Uiso 0.428(18) 1 calc PR B 2
H54F H -0.2882 0.4658 0.4053 0.104 Uiso 0.428(18) 1 calc PR B 2
C55 C -0.0316(6) 0.6430(6) 0.4069(4) 0.034(2) Uani 1 1 d . . .
H55A H -0.0393 0.6303 0.4473 0.040 Uiso 1 1 calc R . .
H55B H 0.0085 0.6994 0.4181 0.040 Uiso 1 1 calc R . .
C56 C 0.0168(5) 0.5833(5) 0.3086(4) 0.0223(18) Uani 1 1 d . B .
C57 C 0.0064(6) 0.5810(6) 0.3688(5) 0.032(2) Uani 1 1 d . . .
C58 C 0.0322(7) 0.5243(6) 0.3941(5) 0.045(3) Uani 1 1 d . . .
H58 H 0.0211 0.5206 0.4346 0.054 Uiso 1 1 calc R . .
C59 C 0.0748(7) 0.4723(6) 0.3603(5) 0.043(3) Uani 1 1 d . . .
C60 C 0.0868(6) 0.4769(6) 0.3011(5) 0.035(2) Uani 1 1 d . . .
H60 H 0.1148 0.4420 0.2775 0.042 Uiso 1 1 calc R . .
C61 C 0.0584(5) 0.5327(5) 0.2740(5) 0.029(2) Uani 1 1 d . . .
C62 C 0.1032(8) 0.4109(7) 0.3898(5) 0.062(4) Uani 1 1 d D . .
C63 C 0.1585(10) 0.3708(10) 0.3526(7) 0.092(5) Uani 1 1 d D . .
H63A H 0.1794 0.3366 0.3753 0.138 Uiso 1 1 calc R . .
H63B H 0.2052 0.4143 0.3480 0.138 Uiso 1 1 calc R . .
H63C H 0.1269 0.3355 0.3104 0.138 Uiso 1 1 calc R . .
C64 C 0.1523(10) 0.4535(8) 0.4560(6) 0.079(5) Uani 1 1 d D . .
H64A H 0.1183 0.4794 0.4830 0.119 Uiso 1 1 calc R . .
H64B H 0.2020 0.4965 0.4551 0.119 Uiso 1 1 calc R . .
H64C H 0.1686 0.4124 0.4734 0.119 Uiso 1 1 calc R . .
C65 C 0.0305(9) 0.3407(9) 0.3883(9) 0.103(6) Uani 1 1 d D . .
H65A H 0.0477 0.3076 0.4138 0.155 Uiso 1 1 calc R . .
H65B H 0.0081 0.3053 0.3442 0.155 Uiso 1 1 calc R . .
H65C H -0.0123 0.3630 0.4060 0.155 Uiso 1 1 calc R . .
C66 C 0.0795(5) 0.5430(5) 0.2108(4) 0.029(2) Uani 1 1 d . . .
H66A H 0.1241 0.5964 0.2204 0.035 Uiso 1 1 calc R . .
H66B H 0.1027 0.4978 0.1915 0.035 Uiso 1 1 calc R . .
C67 C -0.0027(5) 0.6175(5) 0.1535(4) 0.0221(17) Uani 1 1 d U B .
C68 C 0.0105(5) 0.5426(5) 0.1610(4) 0.0223(18) Uani 1 1 d U B .
C69 C -0.0401(6) 0.4677(5) 0.1172(4) 0.029(2) Uani 1 1 d . . .
H69 H -0.0330 0.4169 0.1215 0.035 Uiso 1 1 calc R . .
C70 C -0.1002(6) 0.4638(5) 0.0679(5) 0.030(2) Uani 1 1 d . . .
C71 C -0.1115(6) 0.5397(5) 0.0648(4) 0.032(2) Uani 1 1 d . . .
H71 H -0.1538 0.5391 0.0328 0.038 Uiso 1 1 calc R . .
C72 C -0.0629(6) 0.6156(5) 0.1068(4) 0.0271(18) Uani 1 1 d U . .
C73 C -0.1503(7) 0.3835(6) 0.0177(5) 0.041(3) Uani 1 1 d D . .
C74 C -0.1388(11) 0.3063(8) 0.0270(8) 0.106(7) Uani 1 1 d D . .
H74A H -0.0838 0.3030 0.0194 0.159 Uiso 1 1 calc R . .
H74B H -0.1816 0.2581 -0.0030 0.159 Uiso 1 1 calc R . .
H74C H -0.1433 0.3064 0.0708 0.159 Uiso 1 1 calc R . .
C75 C -0.2438(8) 0.3712(8) 0.0131(8) 0.094(5) Uani 1 1 d D . .
H75A H -0.2744 0.3239 -0.0242 0.141 Uiso 1 1 calc R . .
H75B H -0.2560 0.4219 0.0090 0.141 Uiso 1 1 calc R . .
H75C H -0.2608 0.3601 0.0517 0.141 Uiso 1 1 calc R . .
C76 C -0.1365(10) 0.3886(9) -0.0472(6) 0.083(5) Uani 1 1 d D . .
H76A H -0.0768 0.4060 -0.0470 0.124 Uiso 1 1 calc R . .
H76B H -0.1612 0.4294 -0.0580 0.124 Uiso 1 1 calc R . .
H76C H -0.1624 0.3337 -0.0788 0.124 Uiso 1 1 calc R . .
C77 C -0.0769(6) 0.6948(5) 0.0975(4) 0.032(2) Uani 1 1 d . . .
H77A H -0.0241 0.7404 0.1152 0.038 Uiso 1 1 calc R . .
H77B H -0.0889 0.6865 0.0511 0.038 Uiso 1 1 calc R . .
C78 C -0.1505(5) 0.7277(5) 0.1902(5) 0.0256(19) Uani 1 1 d U . .
C79 C -0.1447(7) 0.7245(6) 0.1261(5) 0.040(3) Uani 1 1 d . . .
C80 C -0.1969(9) 0.7551(7) 0.0944(6) 0.061(4) Uani 1 1 d . . .
H80 H -0.1936 0.7522 0.0514 0.073 Uiso 1 1 calc R . .
C81 C -0.2536(11) 0.7894(9) 0.1210(8) 0.085(5) Uani 1 1 d . C .
C82 C -0.2580(7) 0.7925(7) 0.1853(6) 0.059(4) Uani 1 1 d . . .
H82 H -0.2972 0.8157 0.2049 0.071 Uiso 1 1 calc R . .
C83 C -0.2080(6) 0.7632(5) 0.2197(5) 0.034(2) Uani 1 1 d . . .
C84 C -0.3076(14) 0.8251(12) 0.0837(8) 0.132(8) Uani 1 1 d DU . .
C85 C -0.367(3) 0.756(2) 0.0241(15) 0.150(16) Uani 0.52(2) 1 d PDU C 1
H85A H -0.4044 0.7141 0.0381 0.225 Uiso 0.52(2) 1 calc PR C 1
H85B H -0.3341 0.7300 -0.0037 0.225 Uiso 0.52(2) 1 calc PR C 1
H85C H -0.3996 0.7819 0.0007 0.225 Uiso 0.52(2) 1 calc PR C 1
C86 C -0.358(2) 0.876(3) 0.1219(16) 0.141(15) Uani 0.52(2) 1 d PDU C 1
H86A H -0.3969 0.8407 0.1402 0.211 Uiso 0.52(2) 1 calc PR C 1
H86B H -0.3895 0.8973 0.0935 0.211 Uiso 0.52(2) 1 calc PR C 1
H86C H -0.3203 0.9236 0.1563 0.211 Uiso 0.52(2) 1 calc PR C 1
C87 C -0.2514(19) 0.886(2) 0.0566(19) 0.148(13) Uani 0.52(2) 1 d PDU C 1
H87A H -0.2852 0.9094 0.0322 0.222 Uiso 0.52(2) 1 calc PR C 1
H87B H -0.2207 0.8565 0.0287 0.222 Uiso 0.52(2) 1 calc PR C 1
H87C H -0.2123 0.9312 0.0917 0.222 Uiso 0.52(2) 1 calc PR C 1
C85X C -0.3973(17) 0.776(2) 0.090(2) 0.154(13) Uani 0.48(2) 1 d PDU C 2
H85D H -0.3981 0.7781 0.1345 0.232 Uiso 0.48(2) 1 calc PR C 2
H85E H -0.4113 0.7172 0.0636 0.232 Uiso 0.48(2) 1 calc PR C 2
H85F H -0.4380 0.8008 0.0752 0.232 Uiso 0.48(2) 1 calc PR C 2
C86X C -0.299(3) 0.9173(15) 0.1212(15) 0.113(12) Uani 0.48(2) 1 d PDU C 2
H86D H -0.2998 0.9220 0.1662 0.170 Uiso 0.48(2) 1 calc PR C 2
H86E H -0.3444 0.9340 0.1034 0.170 Uiso 0.48(2) 1 calc PR C 2
H86F H -0.2457 0.9538 0.1177 0.170 Uiso 0.48(2) 1 calc PR C 2
C87X C -0.303(3) 0.816(3) 0.0159(11) 0.163(15) Uani 0.48(2) 1 d PDU C 2
H87D H -0.3383 0.8453 -0.0007 0.245 Uiso 0.48(2) 1 calc PR C 2
H87E H -0.3225 0.7567 -0.0087 0.245 Uiso 0.48(2) 1 calc PR C 2
H87F H -0.2456 0.8400 0.0122 0.245 Uiso 0.48(2) 1 calc PR C 2
C88 C -0.2046(6) 0.7784(6) 0.2898(5) 0.037(3) Uani 1 1 d . . .
H88A H -0.2555 0.7924 0.3000 0.044 Uiso 1 1 calc R . .
H88B H -0.1571 0.8286 0.3122 0.044 Uiso 1 1 calc R . .
O9 O 0.0194(3) 0.8551(3) 0.2643(3) 0.0207(13) Uani 1 1 d . B .
O10 O 0.1203(3) 0.7999(3) 0.3174(3) 0.0205(12) Uani 1 1 d . . .
K1 K 0.32117(12) 1.03750(13) 0.23791(10) 0.0335(5) Uani 1 1 d . D .
O11 O 0.4913(6) 1.0719(8) 0.2548(6) 0.101(4) Uani 1 1 d DU . .
C89 C 0.520(2) 1.030(3) 0.294(2) 0.106(9) Uani 0.486(19) 1 d PDU D 1
H89A H 0.4758 0.9815 0.2963 0.128 Uiso 0.486(19) 1 calc PR D 1
H89B H 0.5467 1.0673 0.3374 0.128 Uiso 0.486(19) 1 calc PR D 1
C90 C 0.585(2) 1.002(2) 0.254(2) 0.117(9) Uani 0.486(19) 1 d PDU D 1
H90A H 0.6315 0.9958 0.2818 0.141 Uiso 0.486(19) 1 calc PR D 1
H90B H 0.5587 0.9482 0.2201 0.141 Uiso 0.486(19) 1 calc PR D 1
C91 C 0.614(2) 1.065(2) 0.228(2) 0.120(9) Uani 0.486(19) 1 d PDU D 1
H91A H 0.6090 1.0420 0.1810 0.144 Uiso 0.486(19) 1 calc PR D 1
H91B H 0.6731 1.0955 0.2465 0.144 Uiso 0.486(19) 1 calc PR D 1
C92 C 0.5592(9) 1.1276(12) 0.2424(9) 0.108(5) Uani 1 1 d DU D .
H92A H 0.5866 1.1769 0.2799 0.129 Uiso 0.486(19) 1 calc PR D 1
H92B H 0.5437 1.1457 0.2052 0.129 Uiso 0.486(19) 1 calc PR D 1
H92C H 0.5500 1.1824 0.2459 0.129 Uiso 0.514(19) 1 calc PR D 2
H92D H 0.5714 1.1046 0.1997 0.129 Uiso 0.514(19) 1 calc PR D 2
C89X C 0.5182(17) 1.0086(19) 0.270(2) 0.104(9) Uani 0.514(19) 1 d PDU D 2
H89C H 0.5256 0.9685 0.2319 0.125 Uiso 0.514(19) 1 calc PR D 2
H89D H 0.4793 0.9783 0.2922 0.125 Uiso 0.514(19) 1 calc PR D 2
C90X C 0.6042(19) 1.062(3) 0.316(2) 0.132(10) Uani 0.514(19) 1 d PDU D 2
H90C H 0.5971 1.0765 0.3612 0.159 Uiso 0.514(19) 1 calc PR D 2
H90D H 0.6452 1.0303 0.3114 0.159 Uiso 0.514(19) 1 calc PR D 2
C91X C 0.6299(15) 1.134(2) 0.2974(18) 0.128(10) Uani 0.514(19) 1 d PDU D 2
H91C H 0.6828 1.1370 0.2818 0.154 Uiso 0.514(19) 1 calc PR D 2
H91D H 0.6383 1.1844 0.3337 0.154 Uiso 0.514(19) 1 calc PR D 2
O12 O 0.3501(6) 1.1569(5) 0.1745(4) 0.064(2) Uani 1 1 d . . .
C93 C 0.4148(8) 1.2180(8) 0.1610(7) 0.065(4) Uani 1 1 d . D .
H93A H 0.4254 1.1959 0.1177 0.078 Uiso 1 1 calc R . .
H93B H 0.4668 1.2326 0.1921 0.078 Uiso 1 1 calc R . .
C94 C 0.3861(9) 1.2928(9) 0.1657(7) 0.072(4) Uani 1 1 d . . .
H94A H 0.3973 1.3146 0.1295 0.087 Uiso 1 1 calc R D .
H94B H 0.4144 1.3375 0.2059 0.087 Uiso 1 1 calc R . .
C95 C 0.2943(9) 1.2633(9) 0.1641(8) 0.085(5) Uani 1 1 d . D .
H95A H 0.2629 1.2748 0.1289 0.101 Uiso 1 1 calc R . .
H95B H 0.2804 1.2910 0.2049 0.101 Uiso 1 1 calc R . .
C96 C 0.2752(8) 1.1709(9) 0.1536(7) 0.072(4) Uani 1 1 d . D .
H96A H 0.2328 1.1520 0.1781 0.087 Uiso 1 1 calc R . .
H96B H 0.2540 1.1399 0.1078 0.087 Uiso 1 1 calc R . .
K2 K -0.16822(13) 0.53895(12) 0.21591(11) 0.0335(5) Uani 1 1 d . . .
O13 O -0.2029(6) 0.3790(5) 0.2198(5) 0.070(3) Uani 1 1 d . B .
C97 C -0.2642(10) 0.3026(8) 0.1846(7) 0.073(4) Uani 1 1 d . . .
H97A H -0.2771 0.2992 0.1391 0.088 Uiso 1 1 calc R B .
H97B H -0.3159 0.2964 0.2021 0.088 Uiso 1 1 calc R . .
C98 C -0.2232(12) 0.2355(10) 0.1928(9) 0.093(5) Uani 1 1 d . B .
H98A H -0.2655 0.1831 0.1905 0.111 Uiso 1 1 calc R . .
H98B H -0.1895 0.2235 0.1598 0.111 Uiso 1 1 calc R . .
C99 C -0.1693(12) 0.2746(9) 0.2582(10) 0.099(6) Uani 1 1 d . . .
H99A H -0.1215 0.2524 0.2619 0.119 Uiso 1 1 calc R B .
H99B H -0.2013 0.2655 0.2919 0.119 Uiso 1 1 calc R . .
C100 C -0.1413(9) 0.3659(8) 0.2620(8) 0.077(4) Uani 1 1 d . B .
H10D H -0.1361 0.4014 0.3061 0.092 Uiso 1 1 calc R . .
H10E H -0.0868 0.3801 0.2489 0.092 Uiso 1 1 calc R . .
O14 O -0.3285(6) 0.4888(6) 0.1392(6) 0.096(3) Uani 1 1 d DU B .
C101 C -0.338(2) 0.5538(19) 0.114(3) 0.130(11) Uani 0.53(3) 1 d PDU B 1
H10F H -0.3066 0.5566 0.0789 0.156 Uiso 0.53(3) 1 calc PR B 1
H10G H -0.3188 0.6086 0.1473 0.156 Uiso 0.53(3) 1 calc PR B 1
C102 C -0.425(2) 0.5304(18) 0.091(2) 0.145(12) Uani 0.53(3) 1 d PDU B 1
H10H H -0.4392 0.5580 0.0588 0.173 Uiso 0.53(3) 1 calc PR B 1
H10I H -0.4570 0.5408 0.1253 0.173 Uiso 0.53(3) 1 calc PR B 1
C103 C -0.438(2) 0.4343(17) 0.0593(18) 0.146(13) Uani 0.53(3) 1 d PDU B 1
H10J H -0.4973 0.4017 0.0450 0.175 Uiso 0.53(3) 1 calc PR B 1
H10K H -0.4082 0.4239 0.0233 0.175 Uiso 0.53(3) 1 calc PR B 1
C104 C -0.4001(10) 0.4180(10) 0.1140(9) 0.106(6) Uani 1 1 d DU . .
H10L H -0.4375 0.4143 0.1451 0.127 Uiso 0.53(3) 1 calc PR B 1
H10M H -0.3847 0.3657 0.1016 0.127 Uiso 0.53(3) 1 calc PR B 1
H10N H -0.4189 0.3940 0.1477 0.127 Uiso 0.47(3) 1 calc PR B 2
H10O H -0.3895 0.3744 0.0798 0.127 Uiso 0.47(3) 1 calc PR B 2
C11X C -0.344(3) 0.5602(17) 0.127(3) 0.124(11) Uani 0.47(3) 1 d PDU B 2
H11C H -0.2928 0.6004 0.1234 0.149 Uiso 0.47(3) 1 calc PR B 2
H11D H -0.3709 0.5887 0.1595 0.149 Uiso 0.47(3) 1 calc PR B 2
C12X C -0.400(3) 0.521(3) 0.066(2) 0.151(12) Uani 0.47(3) 1 d PDU B 2
H12A H -0.3725 0.4959 0.0322 0.181 Uiso 0.47(3) 1 calc PR B 2
H12B H -0.4277 0.5585 0.0529 0.181 Uiso 0.47(3) 1 calc PR B 2
C13X C -0.4595(17) 0.453(2) 0.089(2) 0.140(12) Uani 0.47(3) 1 d PDU B 2
H13A H -0.4871 0.4786 0.1229 0.168 Uiso 0.47(3) 1 calc PR B 2
H13B H -0.5019 0.4110 0.0536 0.168 Uiso 0.47(3) 1 calc PR B 2
K3 K 0.01802(13) 0.93494(12) 0.39752(11) 0.0375(6) Uani 1 1 d . . .
O15 O -0.0845(5) 0.9110(5) 0.5027(5) 0.081(3) Uani 1 1 d . . .
C105 C -0.1689(9) 0.8975(10) 0.4749(8) 0.080(5) Uani 1 1 d . . .
H10R H -0.1729 0.8971 0.4298 0.096 Uiso 1 1 calc R E .
H10S H -0.1893 0.9431 0.4982 0.096 Uiso 1 1 calc R . .
C106 C -0.2216(8) 0.8139(8) 0.4786(6) 0.060(3) Uani 1 1 d . E .
H10T H -0.2497 0.7762 0.4355 0.072 Uiso 1 1 calc R . .
H10U H -0.2640 0.8219 0.5049 0.072 Uiso 1 1 calc R . .
C107 C -0.1598(8) 0.7778(8) 0.5096(6) 0.059(3) Uani 1 1 d . . .
H10X H -0.1688 0.7778 0.5530 0.071 Uiso 1 1 calc R E .
H10Y H -0.1665 0.7198 0.4838 0.071 Uiso 1 1 calc R . .
C108 C -0.0750(8) 0.8339(8) 0.5120(6) 0.062(4) Uani 1 1 d . E .
H10P H -0.0392 0.8460 0.5538 0.074 Uiso 1 1 calc R . .
H10Q H -0.0488 0.8064 0.4782 0.074 Uiso 1 1 calc R . .
O16 O -0.0902(6) 1.0027(5) 0.3443(5) 0.073(3) Uani 1 1 d DU E .
C109 C -0.1017(9) 0.9999(8) 0.2777(8) 0.080(4) Uani 1 1 d DU . .
H10V H -0.1452 0.9485 0.2511 0.096 Uiso 1 1 calc R E .
H10W H -0.0494 1.0025 0.2613 0.096 Uiso 1 1 calc R . .
C110 C -0.1283(13) 1.0773(11) 0.2783(10) 0.117(6) Uani 1 1 d DU E .
H11U H -0.0838 1.1193 0.2687 0.140 Uiso 0.98(2) 1 calc PR E 1
H11V H -0.1790 1.0625 0.2458 0.140 Uiso 0.98(2) 1 calc PR E 1
H11W H -0.1048 1.1028 0.2466 0.140 Uiso 0.02(2) 1 calc PR E 2
H11Q H -0.1895 1.0629 0.2682 0.140 Uiso 0.02(2) 1 calc PR E 2
C111 C -0.1447(13) 1.1113(11) 0.3428(11) 0.114(6) Uani 0.98(2) 1 d PDU E 1
H11Z H -0.1995 1.1214 0.3400 0.136 Uiso 0.98(2) 1 calc PR E 1
H12Z H -0.1015 1.1646 0.3662 0.136 Uiso 0.98(2) 1 calc PR E 1
C112 C -0.1430(10) 1.0467(10) 0.3757(9) 0.099(5) Uani 0.98(2) 1 d PDU E 1
H11X H -0.1198 1.0730 0.4217 0.119 Uiso 0.98(2) 1 calc PR E 1
H11Y H -0.1995 1.0084 0.3704 0.119 Uiso 0.98(2) 1 calc PR E 1
C1X C -0.096(16) 1.135(5) 0.344(3) 0.105(15) Uani 0.02(2) 1 d PDU E 2
H11E H -0.1408 1.1530 0.3624 0.126 Uiso 0.02(2) 1 calc PR E 2
H11F H -0.0527 1.1858 0.3429 0.126 Uiso 0.02(2) 1 calc PR E 2
C2X C -0.059(11) 1.090(2) 0.383(3) 0.084(16) Uani 0.02(2) 1 d PDU E 2
H11G H 0.0027 1.1092 0.3900 0.101 Uiso 0.02(2) 1 calc PR E 2
H11H H -0.0765 1.0979 0.4243 0.101 Uiso 0.02(2) 1 calc PR E 2
O17 O -0.2383(17) 1.1962(16) 0.4694(12) 0.110(7) Uani 0.50 1 d PDU . .
C113 C -0.309(2) 1.178(2) 0.4882(17) 0.099(8) Uani 0.50 1 d PDU . .
H11I H -0.3250 1.1200 0.4909 0.119 Uiso 0.50 1 calc PR . .
H11J H -0.3537 1.1855 0.4604 0.119 Uiso 0.50 1 calc PR . .
C114 C -0.284(2) 1.245(2) 0.5563(16) 0.106(9) Uani 0.50 1 d PDU . .
H11K H -0.3312 1.2668 0.5660 0.127 Uiso 0.50 1 calc PR . .
H11L H -0.2699 1.2195 0.5894 0.127 Uiso 0.50 1 calc PR . .
C115 C -0.225(2) 1.300(2) 0.5551(17) 0.121(11) Uani 0.50 1 d PDU . .
H11M H -0.1764 1.3046 0.5860 0.145 Uiso 0.50 1 calc PR . .
H11N H -0.2375 1.3543 0.5662 0.145 Uiso 0.50 1 calc PR . .
C116 C -0.208(2) 1.277(2) 0.4857(18) 0.108(9) Uani 0.50 1 d PDU . .
H11O H -0.2378 1.3016 0.4583 0.129 Uiso 0.50 1 calc PR . .
H11P H -0.1479 1.2954 0.4850 0.129 Uiso 0.50 1 calc PR . .
O18 O 0.1259(8) 0.8694(8) 0.4523(5) 0.101(4) Uani 1 1 d . E .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0117(6) 0.0111(6) 0.0295(8) 0.0097(5) 0.0124(5) 0.0018(5)
O1 0.017(3) 0.014(3) 0.039(4) 0.010(3) 0.017(3) 0.001(2)
O2 0.014(3) 0.016(3) 0.042(4) 0.012(3) 0.014(3) 0.007(2)
O3 0.019(3) 0.015(3) 0.025(3) 0.007(2) 0.016(2) 0.000(2)
O4 0.021(3) 0.012(3) 0.034(3) 0.013(2) 0.015(3) 0.002(2)
C1 0.017(4) 0.017(4) 0.022(4) 0.007(3) 0.011(3) 0.005(3)
C2 0.018(4) 0.018(4) 0.026(5) 0.008(3) 0.011(3) 0.007(3)
C3 0.025(5) 0.017(4) 0.034(5) 0.010(4) 0.014(4) 0.004(4)
C4 0.023(5) 0.025(5) 0.035(5) 0.013(4) 0.015(4) 0.000(4)
C5 0.016(4) 0.025(5) 0.037(5) 0.007(4) 0.010(4) 0.002(4)
C6 0.024(4) 0.021(4) 0.028(5) 0.006(4) 0.009(4) 0.010(4)
C7 0.038(6) 0.028(6) 0.065(8) 0.021(5) 0.001(5) -0.015(5)
C8 0.060(9) 0.113(14) 0.148(15) 0.110(13) 0.011(9) -0.024(9)
C9 0.076(10) 0.032(7) 0.137(14) -0.002(8) 0.038(10) 0.003(7)
C10 0.043(8) 0.056(9) 0.172(17) 0.049(10) 0.017(9) -0.006(7)
C11 0.028(5) 0.022(5) 0.036(5) 0.010(4) 0.005(4) 0.010(4)
C12 0.022(4) 0.021(4) 0.035(5) 0.011(4) 0.006(4) 0.013(4)
C13 0.027(5) 0.024(5) 0.038(6) 0.012(4) 0.010(4) 0.013(4)
C14 0.030(5) 0.045(6) 0.048(7) 0.011(5) -0.002(5) 0.016(5)
C15 0.037(6) 0.043(6) 0.064(8) 0.021(6) 0.015(5) 0.025(5)
C16 0.039(6) 0.044(6) 0.050(7) 0.009(5) 0.011(5) 0.025(5)
C17 0.023(5) 0.030(5) 0.036(5) 0.009(4) 0.009(4) 0.017(4)
C18 0.042(7) 0.075(9) 0.062(8) 0.022(7) 0.002(6) 0.026(7)
C19 0.047(8) 0.135(14) 0.083(10) 0.041(9) 0.026(7) 0.067(9)
C20 0.034(7) 0.098(13) 0.154(16) 0.063(12) 0.011(9) 0.016(8)
C21 0.086(12) 0.114(14) 0.111(13) 0.052(11) 0.020(10) 0.076(11)
C22 0.030(5) 0.016(4) 0.042(6) 0.011(4) 0.017(4) 0.009(4)
C23 0.013(3) 0.012(3) 0.027(4) 0.009(3) 0.012(3) -0.002(3)
C24 0.021(4) 0.010(4) 0.041(5) 0.009(3) 0.016(4) 0.004(3)
C25 0.018(4) 0.020(4) 0.043(5) 0.011(4) 0.017(4) 0.005(3)
C26 0.024(4) 0.030(5) 0.041(6) 0.015(4) 0.023(4) 0.006(4)
C27 0.025(4) 0.017(4) 0.032(5) 0.013(3) 0.022(4) 0.004(3)
C28 0.015(4) 0.013(4) 0.022(4) 0.002(3) 0.011(3) -0.002(3)
C29 0.038(5) 0.038(5) 0.058(6) 0.022(4) 0.035(4) 0.000(4)
C30 0.063(13) 0.104(18) 0.095(17) 0.076(14) 0.045(10) 0.012(12)
C31 0.042(9) 0.043(10) 0.078(12) 0.024(7) 0.032(6) -0.010(7)
C32 0.056(13) 0.060(11) 0.070(15) 0.010(8) 0.056(11) 0.001(9)
C30X 0.035(13) 0.062(16) 0.060(9) 0.018(11) 0.032(8) 0.005(12)
C31X 0.045(16) 0.042(7) 0.079(18) 0.029(11) 0.030(14) -0.012(9)
C32X 0.029(12) 0.062(16) 0.09(2) 0.046(16) 0.033(11) 0.001(11)
C33 0.019(4) 0.014(4) 0.030(5) 0.009(3) 0.008(4) 0.005(3)
C34 0.015(4) 0.014(4) 0.043(6) 0.017(4) 0.016(4) 0.006(3)
C35 0.020(4) 0.018(4) 0.029(5) 0.009(4) 0.006(4) 0.004(4)
C36 0.031(5) 0.024(5) 0.027(5) 0.009(4) 0.004(4) 0.011(4)
C37 0.036(5) 0.031(5) 0.045(6) 0.017(4) 0.010(5) 0.020(5)
C38 0.032(5) 0.023(5) 0.042(6) 0.011(4) 0.008(4) 0.017(4)
C39 0.022(4) 0.022(4) 0.030(5) 0.007(4) 0.004(4) 0.008(4)
C40 0.070(8) 0.036(6) 0.043(7) 0.017(5) -0.004(6) 0.033(6)
C41 0.068(9) 0.072(9) 0.060(8) 0.032(7) 0.025(7) 0.050(8)
C42 0.058(8) 0.042(7) 0.079(9) 0.035(6) -0.005(7) 0.015(6)
C43 0.142(15) 0.056(9) 0.064(9) 0.008(7) -0.009(9) 0.068(10)
C44 0.019(4) 0.034(5) 0.037(5) 0.012(4) 0.015(4) 0.016(4)
Cr2 0.0148(7) 0.0106(6) 0.0314(8) 0.0093(5) 0.0155(6) 0.0031(5)
O5 0.021(3) 0.012(3) 0.047(4) 0.012(3) 0.021(3) -0.001(2)
O6 0.023(3) 0.009(3) 0.039(4) 0.013(2) 0.020(3) 0.008(2)
O7 0.028(3) 0.013(3) 0.033(3) 0.007(2) 0.023(2) 0.001(2)
O8 0.017(2) 0.012(3) 0.036(3) 0.011(2) 0.008(2) -0.001(2)
C45 0.027(5) 0.013(4) 0.042(6) 0.010(4) 0.026(4) 0.002(4)
C46 0.030(5) 0.020(5) 0.045(6) 0.008(4) 0.021(4) 0.004(4)
C47 0.024(5) 0.019(5) 0.067(7) 0.006(4) 0.031(5) 0.000(4)
C48 0.034(6) 0.026(5) 0.062(7) 0.010(5) 0.034(5) 0.003(4)
C49 0.049(6) 0.011(4) 0.060(7) 0.015(4) 0.036(5) 0.004(4)
C50 0.041(5) 0.015(4) 0.025(5) 0.003(3) 0.022(4) 0.004(4)
C51 0.043(5) 0.035(5) 0.104(8) 0.025(5) 0.050(5) 0.000(4)
C52 0.045(8) 0.057(10) 0.128(12) 0.036(10) 0.025(9) -0.017(7)
C53 0.048(12) 0.062(12) 0.097(9) 0.012(9) 0.042(8) -0.020(10)
C54 0.062(10) 0.028(7) 0.124(13) 0.010(8) 0.047(11) -0.016(7)
C52X 0.046(11) 0.035(11) 0.114(9) 0.025(8) 0.037(8) -0.007(9)
C53X 0.044(11) 0.057(12) 0.132(13) 0.018(11) 0.063(10) -0.003(8)
C54X 0.044(12) 0.027(10) 0.125(16) 0.028(10) 0.029(12) -0.017(8)
C55 0.045(6) 0.028(5) 0.032(5) 0.013(4) 0.014(4) 0.012(5)
C56 0.023(4) 0.015(4) 0.030(5) 0.011(3) 0.007(4) 0.001(3)
C57 0.038(6) 0.024(5) 0.036(6) 0.013(4) 0.006(4) 0.013(4)
C58 0.072(8) 0.031(6) 0.039(6) 0.019(5) 0.010(6) 0.017(6)
C59 0.050(7) 0.026(5) 0.052(7) 0.015(5) -0.006(5) 0.011(5)
C60 0.033(5) 0.022(5) 0.052(7) 0.015(4) 0.003(5) 0.011(4)
C61 0.023(5) 0.014(4) 0.051(6) 0.011(4) 0.007(4) 0.007(4)
C62 0.084(10) 0.038(7) 0.069(9) 0.030(6) -0.006(7) 0.022(7)
C63 0.107(13) 0.077(11) 0.125(14) 0.054(10) 0.014(11) 0.062(10)
C64 0.099(12) 0.062(9) 0.080(10) 0.025(8) -0.013(9) 0.037(9)
C65 0.086(12) 0.060(10) 0.187(18) 0.091(12) 0.006(11) 0.013(9)
C66 0.024(5) 0.018(4) 0.052(6) 0.014(4) 0.022(4) 0.011(4)
C67 0.029(4) 0.012(3) 0.028(4) 0.009(3) 0.020(3) 0.002(3)
C68 0.025(4) 0.016(4) 0.035(5) 0.011(3) 0.023(4) 0.009(3)
C69 0.040(5) 0.008(4) 0.046(6) 0.008(4) 0.027(5) 0.010(4)
C70 0.040(6) 0.021(5) 0.040(6) 0.014(4) 0.030(5) 0.013(4)
C71 0.048(6) 0.018(5) 0.031(5) 0.013(4) 0.008(4) 0.006(4)
C72 0.037(5) 0.015(4) 0.033(5) 0.010(3) 0.019(3) 0.005(4)
C73 0.054(7) 0.017(5) 0.041(6) 0.007(4) 0.012(5) -0.007(5)
C74 0.133(16) 0.038(8) 0.119(14) -0.003(8) -0.033(12) 0.029(9)
C75 0.089(12) 0.029(7) 0.144(15) 0.010(8) 0.021(10) 0.002(7)
C76 0.103(13) 0.054(9) 0.066(10) -0.008(7) 0.017(8) 0.007(8)
C77 0.048(6) 0.017(5) 0.028(5) 0.012(4) 0.005(4) 0.002(4)
C78 0.018(4) 0.006(4) 0.050(6) 0.007(4) 0.005(4) 0.002(3)
C79 0.049(6) 0.019(5) 0.049(7) 0.010(4) -0.007(5) 0.012(5)
C80 0.095(10) 0.044(7) 0.044(7) 0.007(5) -0.012(7) 0.039(7)
C81 0.116(13) 0.052(8) 0.083(11) 0.002(7) -0.029(9) 0.060(9)
C82 0.049(7) 0.041(7) 0.075(9) -0.007(6) -0.017(6) 0.031(6)
C83 0.025(5) 0.017(5) 0.055(7) 0.006(4) 0.001(4) 0.008(4)
C84 0.187(19) 0.125(16) 0.098(10) 0.009(9) -0.036(12) 0.122(15)
C85 0.19(3) 0.18(3) 0.08(2) 0.011(16) -0.05(2) 0.12(2)
C86 0.16(3) 0.14(3) 0.13(2) 0.01(2) -0.04(2) 0.12(2)
C87 0.20(3) 0.16(3) 0.11(3) 0.04(2) -0.025(19) 0.13(2)
C85X 0.16(2) 0.16(3) 0.14(3) 0.02(2) -0.08(2) 0.10(2)
C86X 0.20(3) 0.121(17) 0.095(19) 0.054(16) 0.04(3) 0.14(2)
C87X 0.23(4) 0.20(4) 0.083(13) -0.001(18) -0.05(2) 0.18(3)
C88 0.022(5) 0.018(5) 0.078(8) 0.017(5) 0.026(5) 0.011(4)
O9 0.016(3) 0.012(3) 0.039(4) 0.009(2) 0.017(3) 0.007(2)
O10 0.017(3) 0.017(3) 0.034(3) 0.015(2) 0.011(2) 0.005(2)
K1 0.0243(10) 0.0288(11) 0.0502(14) 0.0189(10) 0.0188(9) 0.0008(9)
O11 0.043(5) 0.126(10) 0.160(10) 0.079(8) 0.048(6) 0.020(5)
C89 0.060(16) 0.13(2) 0.16(2) 0.082(16) 0.054(13) 0.029(14)
C90 0.080(17) 0.125(19) 0.18(2) 0.078(18) 0.066(16) 0.041(14)
C91 0.071(16) 0.15(2) 0.19(2) 0.096(19) 0.077(16) 0.043(15)
C92 0.060(9) 0.119(13) 0.168(15) 0.077(11) 0.055(9) 0.020(8)
C89X 0.059(14) 0.120(17) 0.16(2) 0.073(17) 0.057(14) 0.027(11)
C90X 0.080(15) 0.14(2) 0.19(2) 0.080(17) 0.022(15) 0.024(16)
C91X 0.052(11) 0.15(2) 0.19(2) 0.086(19) 0.039(13) 0.011(14)
O12 0.061(6) 0.061(6) 0.086(6) 0.046(5) 0.026(5) 0.015(5)
C93 0.060(8) 0.061(9) 0.080(10) 0.041(7) 0.023(7) 0.003(7)
C94 0.058(9) 0.063(9) 0.097(11) 0.042(8) 0.015(8) 0.001(7)
C95 0.060(9) 0.064(10) 0.120(14) 0.029(9) -0.005(9) 0.010(8)
C96 0.049(8) 0.069(10) 0.099(11) 0.046(8) 0.019(7) -0.004(7)
K2 0.0296(11) 0.0162(10) 0.0551(14) 0.0139(9) 0.0165(10) 0.0008(8)
O13 0.062(6) 0.034(5) 0.116(8) 0.036(5) 0.018(5) 0.004(4)
C97 0.080(10) 0.048(8) 0.089(11) 0.023(7) 0.024(8) 0.010(8)
C98 0.108(14) 0.056(10) 0.131(16) 0.037(10) 0.054(12) 0.030(10)
C99 0.110(14) 0.044(9) 0.145(17) 0.039(10) 0.022(13) 0.017(9)
C100 0.053(8) 0.044(8) 0.134(14) 0.027(8) 0.018(9) 0.017(7)
O14 0.053(6) 0.070(7) 0.144(9) 0.026(6) -0.008(6) -0.001(5)
C101 0.093(16) 0.072(13) 0.18(2) 0.037(15) -0.040(18) -0.015(13)
C102 0.102(16) 0.095(14) 0.20(2) 0.057(17) -0.058(19) -0.010(15)
C103 0.10(2) 0.090(15) 0.20(2) 0.052(16) -0.057(17) -0.028(15)
C104 0.068(10) 0.069(8) 0.147(15) 0.021(9) -0.019(9) -0.007(7)
C11X 0.083(18) 0.073(13) 0.18(2) 0.043(18) -0.035(17) -0.010(12)
C12X 0.11(2) 0.096(18) 0.20(2) 0.059(15) -0.059(17) -0.022(16)
C13X 0.078(15) 0.098(19) 0.21(3) 0.056(19) -0.052(19) -0.015(12)
K3 0.0333(12) 0.0207(11) 0.0549(14) 0.0076(9) 0.0246(10) -0.0008(9)
O15 0.043(5) 0.041(5) 0.158(10) 0.026(6) 0.024(6) 0.011(4)
C105 0.064(9) 0.087(11) 0.117(13) 0.063(10) 0.047(9) 0.024(8)
C106 0.053(8) 0.057(8) 0.071(9) 0.012(7) 0.027(7) 0.020(6)
C107 0.076(9) 0.045(7) 0.063(8) 0.015(6) 0.034(7) 0.023(7)
C108 0.052(8) 0.056(8) 0.068(9) 0.002(6) -0.001(6) 0.024(7)
O16 0.058(6) 0.038(5) 0.132(8) 0.035(5) 0.024(5) 0.018(4)
C109 0.058(8) 0.042(7) 0.142(9) 0.042(7) 0.008(8) 0.008(6)
C110 0.130(15) 0.074(11) 0.179(13) 0.072(10) 0.029(12) 0.050(10)
C111 0.095(13) 0.081(11) 0.207(16) 0.074(11) 0.058(12) 0.057(10)
C112 0.068(10) 0.079(11) 0.186(13) 0.066(10) 0.059(10) 0.040(8)
C1X 0.10(3) 0.059(17) 0.19(2) 0.056(15) 0.05(3) 0.05(3)
C2X 0.08(3) 0.042(16) 0.152(18) 0.032(17) 0.04(3) 0.03(3)
O17 0.129(18) 0.106(14) 0.119(15) 0.056(13) 0.035(14) 0.051(16)
C113 0.087(18) 0.079(16) 0.15(2) 0.062(14) 0.008(17) 0.031(14)
C114 0.10(2) 0.08(2) 0.15(2) 0.056(15) 0.049(17) 0.029(15)
C115 0.09(2) 0.10(2) 0.17(2) 0.028(16) 0.058(19) 0.018(15)
C116 0.10(2) 0.089(16) 0.16(2) 0.053(19) 0.063(18) 0.047(16)
O18 0.108(9) 0.127(10) 0.094(8) 0.034(7) 0.038(7) 0.068(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O4 1.911(5) . ?
Cr1 O2 1.911(5) . ?
Cr1 O1 1.974(6) . ?
Cr1 O9 2.007(5) . ?
Cr1 O10 2.030(5) . ?
Cr1 O3 2.039(5) . ?
Cr1 K3 3.655(2) . ?
Cr1 K1 3.730(2) . ?
O1 C1 1.356(9) . ?
O1 K3 2.668(6) . ?
O2 C12 1.335(10) . ?
O2 K1 2.622(6) . ?
O3 C23 1.371(9) . ?
O4 C34 1.323(10) . ?
O4 K1 2.667(6) . ?
C1 C2 1.409(11) . ?
C1 C6 1.417(12) . ?
C1 K1 3.401(8) . ?
C2 C3 1.393(11) . ?
C2 C44 1.530(11) . ?
C2 K1 3.401(8) . ?
C3 C4 1.385(12) . ?
C3 K1 3.403(8) . ?
C4 C5 1.378(12) . ?
C4 C7 1.497(12) . ?
C4 K1 3.429(9) . ?
C5 C6 1.396(12) . ?
C5 K1 3.373(9) . ?
C6 C11 1.509(11) . ?
C6 K1 3.371(9) . ?
C7 C10 1.484(12) . ?
C7 C8 1.569(11) . ?
C7 C9 1.602(11) . ?
C11 C13 1.514(12) . ?
C12 C13 1.389(13) . ?
C12 C17 1.416(11) . ?
C12 K1 3.361(9) . ?
C13 C14 1.401(13) . ?
C14 C15 1.410(14) . ?
C15 C16 1.379(15) . ?
C15 C18 1.554(15) . ?
C16 C17 1.408(13) . ?
C17 C22 1.499(13) . ?
C18 C21 1.473(13) . ?
C18 C19 1.488(12) . ?
C18 C20 1.516(13) . ?
C22 C24 1.515(12) . ?
C23 C24 1.394(11) . ?
C23 C28 1.408(11) . ?
C23 K1 3.462(8) . ?
C24 C25 1.410(11) . ?
C24 K1 3.501(8) . ?
C25 C26 1.379(12) . ?
C26 C27 1.403(12) . ?
C26 C29 1.519(11) . ?
C27 C28 1.398(10) . ?
C27 K1 3.515(9) . ?
C28 C33 1.507(11) . ?
C28 K1 3.467(8) . ?
C29 C30 1.465(14) . ?
C29 C32X 1.469(15) . ?
C29 C31X 1.498(14) . ?
C29 C32 1.511(13) . ?
C29 C31 1.533(14) . ?
C29 C30X 1.538(15) . ?
C33 C35 1.511(11) . ?
C34 C35 1.392(12) . ?
C34 C39 1.394(11) . ?
C34 K1 3.353(8) . ?
C35 C36 1.382(12) . ?
C36 C37 1.424(12) . ?
C37 C38 1.375(13) . ?
C37 C40 1.539(12) . ?
C38 C39 1.380(12) . ?
C39 C44 1.524(12) . ?
C40 C43 1.501(11) . ?
C40 C42 1.514(12) . ?
C40 C41 1.515(12) . ?
Cr2 O8 1.893(6) . ?
Cr2 O6 1.910(5) . ?
Cr2 O5 1.959(6) . ?
Cr2 O10 2.011(6) . ?
Cr2 O9 2.014(5) . ?
Cr2 O7 2.053(5) . ?
Cr2 K3 3.663(2) . ?
Cr2 K2 3.723(2) . ?
O5 C45 1.359(9) . ?
O5 K3 2.668(6) . ?
O6 C56 1.340(10) . ?
O6 K2 2.667(6) . ?
O7 C67 1.385(10) . ?
O8 C78 1.321(10) . ?
O8 K2 2.605(6) . ?
C45 C50 1.405(12) . ?
C45 C46 1.419(13) . ?
C45 K2 3.427(9) . ?
C46 C47 1.389(12) . ?
C46 C88 1.511(13) . ?
C46 K2 3.411(9) . ?
C47 C48 1.401(14) . ?
C47 K2 3.370(9) . ?
C48 C49 1.380(15) . ?
C48 C51 1.529(13) . ?
C48 K2 3.392(9) . ?
C49 C50 1.402(12) . ?
C49 K2 3.380(10) . ?
C50 C55 1.513(14) . ?
C50 K2 3.416(9) . ?
C51 C53X 1.472(15) . ?
C51 C54 1.481(13) . ?
C51 C53 1.483(13) . ?
C51 C54X 1.484(16) . ?
C51 C52X 1.504(16) . ?
C51 C52 1.516(14) . ?
C55 C57 1.515(12) . ?
C56 C57 1.372(12) . ?
C56 C61 1.396(12) . ?
C56 K2 3.349(9) . ?
C57 C58 1.393(13) . ?
C58 C59 1.416(15) . ?
C59 C60 1.369(15) . ?
C59 C62 1.538(14) . ?
C60 C61 1.424(12) . ?
C61 C66 1.524(13) . ?
C62 C65 1.485(13) . ?
C62 C64 1.498(12) . ?
C62 C63 1.499(13) . ?
C66 C68 1.518(13) . ?
C67 C72 1.362(13) . ?
C67 C68 1.426(11) . ?
C67 K2 3.396(8) . ?
C68 C69 1.398(12) . ?
C68 K2 3.382(8) . ?
C69 C70 1.386(14) . ?
C69 K2 3.471(8) . ?
C70 C71 1.402(12) . ?
C70 C73 1.510(13) . ?
C71 C72 1.383(13) . ?
C72 C77 1.521(12) . ?
C72 K2 3.494(8) . ?
C73 C74 1.468(12) . ?
C73 C76 1.504(12) . ?
C73 C75 1.536(13) . ?
C77 C79 1.514(14) . ?
C78 C83 1.414(12) . ?
C78 C79 1.420(14) . ?
C78 K2 3.423(8) . ?
C79 C80 1.368(15) . ?
C80 C81 1.37(2) . ?
C81 C82 1.42(2) . ?
C81 C84 1.522(19) . ?
C82 C83 1.361(15) . ?
C83 C88 1.497(14) . ?
C84 C87X 1.480(19) . ?
C84 C87 1.524(19) . ?
C84 C86 1.553(18) . ?
C84 C86X 1.560(18) . ?
C84 C85 1.564(18) . ?
C84 C85X 1.585(19) . ?
O9 K3 2.917(6) . ?
K1 O11 2.758(10) . ?
K1 O12 2.772(8) . ?
O11 C89 1.40(2) . ?
O11 C89X 1.40(2) . ?
O11 C92 1.405(15) . ?
C89 C90 1.59(3) . ?
C90 C91 1.38(4) . ?
C91 C92 1.60(3) . ?
C92 C91X 1.58(3) . ?
C89X C90X 1.59(3) . ?
C90X C91X 1.40(4) . ?
O12 C96 1.409(16) . ?
O12 C93 1.436(14) . ?
C93 C94 1.488(19) . ?
C94 C95 1.503(19) . ?
C95 C96 1.504(19) . ?
K2 O13 2.720(8) . ?
K2 O14 2.838(10) . ?
O13 C97 1.423(16) . ?
O13 C100 1.429(17) . ?
C97 C98 1.55(2) . ?
C98 C99 1.51(2) . ?
C99 C100 1.513(19) . ?
O14 C104 1.423(15) . ?
O14 C11X 1.42(2) . ?
O14 C101 1.43(2) . ?
C101 C102 1.43(3) . ?
C102 C103 1.580(19) . ?
C103 C104 1.44(3) . ?
C104 C13X 1.44(3) . ?
C11X C12X 1.44(3) . ?
C12X C13X 1.578(19) . ?
K3 O18 2.732(11) . ?
K3 O16 2.747(9) . ?
K3 O15 2.851(10) 2_576 ?
K3 O15 3.104(11) . ?
K3 C2X 3.35(8) . ?
K3 K3 4.692(4) 2_576 ?
O15 C105 1.433(17) . ?
O15 C108 1.456(15) . ?
C105 C106 1.526(18) . ?
C106 C107 1.544(18) . ?
C107 C108 1.504(18) . ?
O16 C112 1.444(14) . ?
O16 C2X 1.45(2) . ?
O16 C109 1.455(15) . ?
C109 C110 1.525(16) . ?
C110 C111 1.48(3) . ?
C110 C1X 1.48(4) . ?
C111 C112 1.498(18) . ?
C1X C2X 1.51(3) . ?
O17 C113 1.30(3) . ?
O17 C116 1.31(3) . ?
C113 C114 1.58(4) . ?
C114 C115 1.21(5) . ?
C115 C116 1.56(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 O2 84.2(2) . . ?
O4 Cr1 O1 89.4(2) . . ?
O2 Cr1 O1 89.8(2) . . ?
O4 Cr1 O9 100.3(2) . . ?
O2 Cr1 O9 173.1(2) . . ?
O1 Cr1 O9 95.5(2) . . ?
O4 Cr1 O10 176.8(2) . . ?
O2 Cr1 O10 98.9(2) . . ?
O1 Cr1 O10 91.7(2) . . ?
O9 Cr1 O10 76.6(2) . . ?
O4 Cr1 O3 83.9(2) . . ?
O2 Cr1 O3 86.3(2) . . ?
O1 Cr1 O3 172.5(2) . . ?
O9 Cr1 O3 88.8(2) . . ?
O10 Cr1 O3 95.2(2) . . ?
O4 Cr1 K3 109.33(17) . . ?
O2 Cr1 K3 130.87(18) . . ?
O1 Cr1 K3 45.36(16) . . ?
O9 Cr1 K3 52.76(16) . . ?
O10 Cr1 K3 69.48(16) . . ?
O3 Cr1 K3 140.47(16) . . ?
O4 Cr1 K1 42.85(17) . . ?
O2 Cr1 K1 41.42(17) . . ?
O1 Cr1 K1 87.24(16) . . ?
O9 Cr1 K1 143.09(16) . . ?
O10 Cr1 K1 140.24(16) . . ?
O3 Cr1 K1 85.64(15) . . ?
K3 Cr1 K1 129.73(6) . . ?
C1 O1 Cr1 113.2(5) . . ?
C1 O1 K3 139.3(4) . . ?
Cr1 O1 K3 102.9(2) . . ?
C12 O2 Cr1 138.0(5) . . ?
C12 O2 K1 112.2(5) . . ?
Cr1 O2 K1 109.8(2) . . ?
C23 O3 Cr1 117.5(5) . . ?
C34 O4 Cr1 142.2(5) . . ?
C34 O4 K1 109.7(4) . . ?
Cr1 O4 K1 108.0(2) . . ?
O1 C1 C2 121.6(7) . . ?
O1 C1 C6 119.7(7) . . ?
C2 C1 C6 118.6(7) . . ?
O1 C1 K1 113.6(5) . . ?
C2 C1 K1 78.0(4) . . ?
C6 C1 K1 76.7(4) . . ?
C3 C2 C1 119.6(8) . . ?
C3 C2 C44 119.2(7) . . ?
C1 C2 C44 121.3(7) . . ?
C3 C2 K1 78.3(5) . . ?
C1 C2 K1 78.1(4) . . ?
C44 C2 K1 114.2(5) . . ?
C4 C3 C2 122.7(8) . . ?
C4 C3 K1 79.3(5) . . ?
C2 C3 K1 78.1(5) . . ?
C5 C4 C3 117.0(8) . . ?
C5 C4 C7 122.4(8) . . ?
C3 C4 C7 120.4(8) . . ?
C5 C4 K1 76.0(5) . . ?
C3 C4 K1 77.3(5) . . ?
C7 C4 K1 120.3(6) . . ?
C4 C5 C6 123.4(8) . . ?
C4 C5 K1 80.6(5) . . ?
C6 C5 K1 78.0(5) . . ?
C5 C6 C1 118.7(8) . . ?
C5 C6 C11 120.0(8) . . ?
C1 C6 C11 121.3(8) . . ?
C5 C6 K1 78.1(5) . . ?
C1 C6 K1 79.1(5) . . ?
C11 C6 K1 114.4(5) . . ?
C10 C7 C4 117.0(9) . . ?
C10 C7 C8 111.1(10) . . ?
C4 C7 C8 111.9(9) . . ?
C10 C7 C9 103.5(10) . . ?
C4 C7 C9 108.1(8) . . ?
C8 C7 C9 104.0(10) . . ?
C6 C11 C13 117.4(7) . . ?
O2 C12 C13 118.9(7) . . ?
O2 C12 C17 119.4(8) . . ?
C13 C12 C17 121.6(8) . . ?
O2 C12 K1 46.3(4) . . ?
C13 C12 K1 107.5(5) . . ?
C17 C12 K1 110.1(6) . . ?
C12 C13 C14 118.3(8) . . ?
C12 C13 C11 119.1(8) . . ?
C14 C13 C11 122.6(9) . . ?
C13 C14 C15 121.7(10) . . ?
C16 C15 C14 118.1(9) . . ?
C16 C15 C18 122.9(9) . . ?
C14 C15 C18 119.0(10) . . ?
C15 C16 C17 122.5(9) . . ?
C16 C17 C12 117.4(8) . . ?
C16 C17 C22 123.3(8) . . ?
C12 C17 C22 119.3(7) . . ?
C21 C18 C19 109.7(11) . . ?
C21 C18 C20 108.5(11) . . ?
C19 C18 C20 107.0(11) . . ?
C21 C18 C15 108.9(10) . . ?
C19 C18 C15 111.7(9) . . ?
C20 C18 C15 111.1(10) . . ?
C17 C22 C24 116.8(7) . . ?
O3 C23 C24 120.3(7) . . ?
O3 C23 C28 118.3(7) . . ?
C24 C23 C28 121.3(7) . . ?
O3 C23 K1 108.7(5) . . ?
C24 C23 K1 80.1(5) . . ?
C28 C23 K1 78.5(4) . . ?
C23 C24 C25 117.8(8) . . ?
C23 C24 C22 123.2(7) . . ?
C25 C24 C22 119.0(7) . . ?
C23 C24 K1 76.9(4) . . ?
C25 C24 K1 81.0(5) . . ?
C22 C24 K1 113.5(5) . . ?
C26 C25 C24 122.9(8) . . ?
C25 C26 C27 117.7(7) . . ?
C25 C26 C29 121.4(8) . . ?
C27 C26 C29 120.9(8) . . ?
C28 C27 C26 121.9(8) . . ?
C28 C27 K1 76.5(5) . . ?
C26 C27 K1 81.8(5) . . ?
C27 C28 C23 118.4(7) . . ?
C27 C28 C33 119.3(7) . . ?
C23 C28 C33 122.3(7) . . ?
C27 C28 K1 80.4(5) . . ?
C23 C28 K1 78.1(5) . . ?
C33 C28 K1 112.6(5) . . ?
C30 C29 C32X 128.0(15) . . ?
C30 C29 C31X 53.9(14) . . ?
C32X C29 C31X 112.4(15) . . ?
C30 C29 C32 110.2(14) . . ?
C31X C29 C32 137.3(13) . . ?
C30 C29 C26 115.6(10) . . ?
C32X C29 C26 115.6(12) . . ?
C31X C29 C26 111.5(12) . . ?
C32 C29 C26 110.8(9) . . ?
C30 C29 C31 109.1(13) . . ?
C32X C29 C31 62.7(14) . . ?
C31X C29 C31 58.9(13) . . ?
C32 C29 C31 103.2(12) . . ?
C26 C29 C31 107.2(10) . . ?
C30 C29 C30X 50.0(13) . . ?
C32X C29 C30X 105.5(15) . . ?
C31X C29 C30X 103.3(15) . . ?
C32 C29 C30X 68.4(14) . . ?
C26 C29 C30X 107.4(11) . . ?
C31 C29 C30X 145.1(13) . . ?
C28 C33 C35 117.3(7) . . ?
O4 C34 C35 119.7(7) . . ?
O4 C34 C39 120.3(8) . . ?
C35 C34 C39 119.9(7) . . ?
O4 C34 K1 48.5(4) . . ?
C35 C34 K1 107.9(5) . . ?
C39 C34 K1 107.6(6) . . ?
C36 C35 C34 119.3(8) . . ?
C36 C35 C33 121.1(8) . . ?
C34 C35 C33 119.5(7) . . ?
C35 C36 C37 121.5(8) . . ?
C38 C37 C36 117.1(8) . . ?
C38 C37 C40 123.4(8) . . ?
C36 C37 C40 119.4(9) . . ?
C37 C38 C39 122.3(8) . . ?
C38 C39 C34 119.8(8) . . ?
C38 C39 C44 121.8(8) . . ?
C34 C39 C44 118.3(8) . . ?
C43 C40 C42 108.4(10) . . ?
C43 C40 C41 107.3(10) . . ?
C42 C40 C41 106.8(9) . . ?
C43 C40 C37 113.1(8) . . ?
C42 C40 C37 110.8(8) . . ?
C41 C40 C37 110.2(8) . . ?
C39 C44 C2 115.8(7) . . ?
O8 Cr2 O6 83.8(2) . . ?
O8 Cr2 O5 90.6(3) . . ?
O6 Cr2 O5 89.8(2) . . ?
O8 Cr2 O10 168.5(2) . . ?
O6 Cr2 O10 104.2(2) . . ?
O5 Cr2 O10 97.7(2) . . ?
O8 Cr2 O9 94.9(2) . . ?
O6 Cr2 O9 177.8(2) . . ?
O5 Cr2 O9 92.0(2) . . ?
O10 Cr2 O9 76.8(2) . . ?
O8 Cr2 O7 87.2(2) . . ?
O6 Cr2 O7 81.6(2) . . ?
O5 Cr2 O7 171.2(2) . . ?
O10 Cr2 O7 85.7(2) . . ?
O9 Cr2 O7 96.6(2) . . ?
O8 Cr2 K3 112.13(18) . . ?
O6 Cr2 K3 129.57(18) . . ?
O5 Cr2 K3 45.06(16) . . ?
O10 Cr2 K3 69.39(16) . . ?
O9 Cr2 K3 52.57(16) . . ?
O7 Cr2 K3 143.26(16) . . ?
O8 Cr2 K2 40.87(17) . . ?
O6 Cr2 K2 43.01(18) . . ?
O5 Cr2 K2 88.22(17) . . ?
O10 Cr2 K2 146.84(16) . . ?
O9 Cr2 K2 135.78(17) . . ?
O7 Cr2 K2 84.57(16) . . ?
K3 Cr2 K2 130.70(5) . . ?
C45 O5 Cr2 113.0(5) . . ?
C45 O5 K3 139.4(5) . . ?
Cr2 O5 K3 103.6(2) . . ?
C56 O6 Cr2 143.3(5) . . ?
C56 O6 K2 108.8(5) . . ?
Cr2 O6 K2 107.8(2) . . ?
C67 O7 Cr2 116.2(4) . . ?
C78 O8 Cr2 131.6(5) . . ?
C78 O8 K2 117.6(5) . . ?
Cr2 O8 K2 110.8(2) . . ?
O5 C45 C50 120.2(8) . . ?
O5 C45 C46 119.2(8) . . ?
C50 C45 C46 120.5(8) . . ?
O5 C45 K2 113.1(5) . . ?
C50 C45 K2 77.7(5) . . ?
C46 C45 K2 77.4(5) . . ?
C47 C46 C45 117.7(9) . . ?
C47 C46 C88 120.6(9) . . ?
C45 C46 C88 121.8(8) . . ?
C47 C46 K2 76.5(5) . . ?
C45 C46 K2 78.7(5) . . ?
C88 C46 K2 115.7(6) . . ?
C46 C47 C48 123.3(10) . . ?
C46 C47 K2 79.8(5) . . ?
C48 C47 K2 78.9(5) . . ?
C49 C48 C47 117.5(9) . . ?
C49 C48 C51 119.6(10) . . ?
C47 C48 C51 122.9(10) . . ?
C49 C48 K2 77.7(5) . . ?
C47 C48 K2 77.2(5) . . ?
C51 C48 K2 116.7(6) . . ?
C48 C49 C50 122.3(9) . . ?
C48 C49 K2 78.7(6) . . ?
C50 C49 K2 79.6(5) . . ?
C49 C50 C45 118.8(9) . . ?
C49 C50 C55 119.6(9) . . ?
C45 C50 C55 121.6(8) . . ?
C49 C50 K2 76.7(5) . . ?
C45 C50 K2 78.6(5) . . ?
C55 C50 K2 114.5(5) . . ?
C53X C51 C54 135.3(17) . . ?
C54 C51 C53 113.3(14) . . ?
C53X C51 C54X 112.6(17) . . ?
C53 C51 C54X 77.0(18) . . ?
C53X C51 C52X 108.3(17) . . ?
C54 C51 C52X 66.4(16) . . ?
C53 C51 C52X 137.7(16) . . ?
C54X C51 C52X 106.0(16) . . ?
C53X C51 C52 67.4(18) . . ?
C54 C51 C52 104.5(14) . . ?
C53 C51 C52 104.7(13) . . ?
C54X C51 C52 134.3(16) . . ?
C53X C51 C48 110.1(13) . . ?
C54 C51 C48 113.5(11) . . ?
C53 C51 C48 109.3(11) . . ?
C54X C51 C48 111.1(13) . . ?
C52X C51 C48 108.5(13) . . ?
C52 C51 C48 111.0(11) . . ?
C50 C55 C57 116.4(8) . . ?
O6 C56 C57 120.8(7) . . ?
O6 C56 C61 119.0(8) . . ?
C57 C56 C61 120.1(8) . . ?
O6 C56 K2 48.9(4) . . ?
C57 C56 K2 109.8(6) . . ?
C61 C56 K2 105.8(6) . . ?
C56 C57 C58 120.4(9) . . ?
C56 C57 C55 118.0(8) . . ?
C58 C57 C55 121.5(9) . . ?
C57 C58 C59 120.8(10) . . ?
C60 C59 C58 118.1(9) . . ?
C60 C59 C62 122.3(10) . . ?
C58 C59 C62 119.6(10) . . ?
C59 C60 C61 121.5(9) . . ?
C56 C61 C60 118.9(9) . . ?
C56 C61 C66 120.1(7) . . ?
C60 C61 C66 120.8(8) . . ?
C65 C62 C64 111.3(11) . . ?
C65 C62 C63 105.3(11) . . ?
C64 C62 C63 105.9(11) . . ?
C65 C62 C59 110.2(10) . . ?
C64 C62 C59 111.8(9) . . ?
C63 C62 C59 112.2(10) . . ?
C68 C66 C61 118.2(7) . . ?
C72 C67 O7 122.4(7) . . ?
C72 C67 C68 121.3(8) . . ?
O7 C67 C68 116.3(8) . . ?
C72 C67 K2 82.7(5) . . ?
O7 C67 K2 109.8(4) . . ?
C68 C67 K2 77.3(4) . . ?
C69 C68 C67 116.7(8) . . ?
C69 C68 C66 120.7(7) . . ?
C67 C68 C66 122.4(8) . . ?
C69 C68 K2 81.8(5) . . ?
C67 C68 K2 78.4(4) . . ?
C66 C68 K2 112.5(5) . . ?
C70 C69 C68 123.3(8) . . ?
C70 C69 K2 85.0(5) . . ?
C68 C69 K2 74.7(4) . . ?
C69 C70 C71 116.8(9) . . ?
C69 C70 C73 123.3(8) . . ?
C71 C70 C73 119.8(9) . . ?
C72 C71 C70 122.1(9) . . ?
C67 C72 C71 119.7(8) . . ?
C67 C72 C77 122.0(8) . . ?
C71 C72 C77 118.2(9) . . ?
C67 C72 K2 74.6(5) . . ?
C71 C72 K2 82.4(5) . . ?
C77 C72 K2 115.5(5) . . ?
C74 C73 C76 110.7(11) . . ?
C74 C73 C70 116.3(10) . . ?
C76 C73 C70 109.9(8) . . ?
C74 C73 C75 104.8(10) . . ?
C76 C73 C75 103.0(11) . . ?
C70 C73 C75 111.4(9) . . ?
C79 C77 C72 118.2(8) . . ?
O8 C78 C83 119.9(9) . . ?
O8 C78 C79 120.1(8) . . ?
C83 C78 C79 120.0(8) . . ?
O8 C78 K2 42.4(4) . . ?
C83 C78 K2 109.2(6) . . ?
C79 C78 K2 112.3(5) . . ?
C80 C79 C78 118.0(10) . . ?
C80 C79 C77 122.4(10) . . ?
C78 C79 C77 119.4(8) . . ?
C81 C80 C79 123.8(13) . . ?
C80 C81 C82 117.2(11) . . ?
C80 C81 C84 121.0(15) . . ?
C82 C81 C84 121.8(14) . . ?
C83 C82 C81 122.1(11) . . ?
C82 C83 C78 118.8(10) . . ?
C82 C83 C88 121.2(9) . . ?
C78 C83 C88 119.5(8) . . ?
C87X C84 C81 119.0(19) . . ?
C87X C84 C87 52.5(18) . . ?
C81 C84 C87 108(2) . . ?
C87X C84 C86 124(2) . . ?
C81 C84 C86 116.5(19) . . ?
C87 C84 C86 104.8(19) . . ?
C87X C84 C86X 111(2) . . ?
C81 C84 C86X 110.5(16) . . ?
C87 C84 C86X 69(2) . . ?
C87X C84 C85 53(2) . . ?
C81 C84 C85 111.8(17) . . ?
C87 C84 C85 105.1(19) . . ?
C86 C84 C85 109(2) . . ?
C86X C84 C85 137(2) . . ?
C87X C84 C85X 110(2) . . ?
C81 C84 C85X 100.9(19) . . ?
C87 C84 C85X 151(2) . . ?
C86 C84 C85X 63(2) . . ?
C86X C84 C85X 103.4(18) . . ?
C85 C84 C85X 60.1(18) . . ?
C83 C88 C46 118.6(7) . . ?
Cr1 O9 Cr2 99.9(2) . . ?
Cr1 O9 K3 94.0(2) . . ?
Cr2 O9 K3 94.2(2) . . ?
Cr2 O10 Cr1 99.2(2) . . ?
O2 K1 O4 57.93(17) . . ?
O2 K1 O11 108.7(3) . . ?
O4 K1 O11 166.7(3) . . ?
O2 K1 O12 167.4(2) . . ?
O4 K1 O12 110.4(2) . . ?
O11 K1 O12 82.9(3) . . ?
O2 K1 C34 79.72(18) . . ?
O4 K1 C34 21.80(17) . . ?
O11 K1 C34 171.5(3) . . ?
O12 K1 C34 88.7(2) . . ?
O2 K1 C12 21.58(18) . . ?
O4 K1 C12 79.51(19) . . ?
O11 K1 C12 87.2(3) . . ?
O12 K1 C12 168.8(2) . . ?
C34 K1 C12 101.3(2) . . ?
O2 K1 C6 53.77(19) . . ?
O4 K1 C6 75.7(2) . . ?
O11 K1 C6 96.5(3) . . ?
O12 K1 C6 131.4(2) . . ?
C34 K1 C6 88.5(2) . . ?
C12 K1 C6 54.8(2) . . ?
O2 K1 C5 76.0(2) . . ?
O4 K1 C5 95.10(19) . . ?
O11 K1 C5 80.4(3) . . ?
O12 K1 C5 111.5(3) . . ?
C34 K1 C5 102.2(2) . . ?
C12 K1 C5 71.6(2) . . ?
C6 K1 C5 23.9(2) . . ?
O2 K1 C2 76.02(18) . . ?
O4 K1 C2 53.64(19) . . ?
O11 K1 C2 126.5(3) . . ?
O12 K1 C2 101.2(2) . . ?
C34 K1 C2 54.5(2) . . ?
C12 K1 C2 88.8(2) . . ?
C6 K1 C2 42.07(19) . . ?
C5 K1 C2 48.1(2) . . ?
O2 K1 C1 53.83(18) . . ?
O4 K1 C1 53.38(18) . . ?
O11 K1 C1 120.3(3) . . ?
O12 K1 C1 124.9(2) . . ?
C34 K1 C1 64.4(2) . . ?
C12 K1 C1 64.9(2) . . ?
C6 K1 C1 24.2(2) . . ?
C5 K1 C1 41.9(2) . . ?
C2 K1 C1 23.91(18) . . ?
O2 K1 C3 95.39(19) . . ?
O4 K1 C3 75.58(19) . . ?
O11 K1 C3 107.5(3) . . ?
O12 K1 C3 85.3(2) . . ?
C34 K1 C3 70.9(2) . . ?
C12 K1 C3 102.7(2) . . ?
C6 K1 C3 48.4(2) . . ?
C5 K1 C3 40.7(2) . . ?
C2 K1 C3 23.64(19) . . ?
C1 K1 C3 41.70(19) . . ?
O2 K1 C4 95.8(2) . . ?
O4 K1 C4 95.39(19) . . ?
O11 K1 C4 85.4(3) . . ?
O12 K1 C4 89.8(2) . . ?
C34 K1 C4 93.9(2) . . ?
C12 K1 C4 94.5(2) . . ?
C6 K1 C4 42.1(2) . . ?
C5 K1 C4 23.4(2) . . ?
C2 K1 C4 41.8(2) . . ?
C1 K1 C4 49.08(19) . . ?
C3 K1 C4 23.4(2) . . ?
C89 O11 C92 109.5(18) . . ?
C89X O11 C92 108.2(16) . . ?
C89 O11 K1 111.6(14) . . ?
C89X O11 K1 112.4(13) . . ?
C92 O11 K1 138.3(10) . . ?
O11 C89 C90 97.3(19) . . ?
O11 C89 K1 46.8(11) . . ?
C90 C89 K1 129(3) . . ?
C91 C90 C89 104.9(17) . . ?
C90 C91 C92 107.9(15) . . ?
O11 C92 C91X 100.6(15) . . ?
O11 C92 C91 97.1(15) . . ?
C91X C92 C91 62(2) . . ?
O11 C89X C90X 100.7(19) . . ?
O11 C89X K1 46.1(10) . . ?
C90X C89X K1 136(2) . . ?
C91X C90X C89X 105.1(16) . . ?
C90X C91X C92 106.8(16) . . ?
C96 O12 C93 106.0(10) . . ?
C96 O12 K1 110.4(7) . . ?
C93 O12 K1 143.1(8) . . ?
O12 C93 C94 107.0(11) . . ?
C93 C94 C95 105.3(11) . . ?
C94 C95 C96 104.4(12) . . ?
O12 C96 C95 106.7(11) . . ?
O12 C96 K1 47.6(5) . . ?
C95 C96 K1 137.6(10) . . ?
O8 K2 O6 57.57(17) . . ?
O8 K2 O13 168.6(3) . . ?
O6 K2 O13 111.3(2) . . ?
O8 K2 O14 104.7(3) . . ?
O6 K2 O14 162.3(3) . . ?
O13 K2 O14 86.4(3) . . ?
O8 K2 C56 79.83(19) . . ?
O6 K2 C56 22.26(18) . . ?
O13 K2 C56 89.1(2) . . ?
O14 K2 C56 175.4(3) . . ?
O8 K2 C47 74.9(2) . . ?
O6 K2 C47 94.4(2) . . ?
O13 K2 C47 110.3(3) . . ?
O14 K2 C47 79.3(3) . . ?
C56 K2 C47 101.6(2) . . ?
O8 K2 C49 94.7(2) . . ?
O6 K2 C49 74.9(2) . . ?
O13 K2 C49 83.9(3) . . ?
O14 K2 C49 108.8(3) . . ?
C56 K2 C49 69.9(2) . . ?
C47 K2 C49 41.2(3) . . ?
O8 K2 C68 76.09(18) . . ?
O6 K2 C68 54.57(19) . . ?
O13 K2 C68 95.4(2) . . ?
O14 K2 C68 125.6(3) . . ?
C56 K2 C68 55.7(2) . . ?
C47 K2 C68 146.0(2) . . ?
C49 K2 C68 125.5(3) . . ?
O8 K2 C48 95.1(2) . . ?
O6 K2 C48 94.8(2) . . ?
O13 K2 C48 88.1(3) . . ?
O14 K2 C48 86.1(3) . . ?
C56 K2 C48 93.0(2) . . ?
C47 K2 C48 23.9(2) . . ?
C49 K2 C48 23.5(3) . . ?
C68 K2 C48 148.3(3) . . ?
O8 K2 C67 53.39(18) . . ?
O6 K2 C67 53.67(19) . . ?
O13 K2 C67 119.2(2) . . ?
O14 K2 C67 117.9(3) . . ?
C56 K2 C67 65.2(2) . . ?
C47 K2 C67 127.7(2) . . ?
C49 K2 C67 128.0(2) . . ?
C68 K2 C67 24.28(19) . . ?
C48 K2 C67 143.0(2) . . ?
O8 K2 C46 52.9(2) . . ?
O6 K2 C46 75.2(2) . . ?
O13 K2 C46 130.0(3) . . ?
O14 K2 C46 94.2(3) . . ?
C56 K2 C46 88.2(2) . . ?
C47 K2 C46 23.6(2) . . ?
C49 K2 C46 48.7(2) . . ?
C68 K2 C46 122.8(2) . . ?
C48 K2 C46 42.3(2) . . ?
C67 K2 C46 104.5(2) . . ?
O8 K2 C50 75.1(2) . . ?
O6 K2 C50 52.93(19) . . ?
O13 K2 C50 100.6(3) . . ?
O14 K2 C50 126.5(3) . . ?
C56 K2 C50 53.8(2) . . ?
C47 K2 C50 48.3(3) . . ?
C49 K2 C50 23.8(2) . . ?
C68 K2 C50 106.7(2) . . ?
C48 K2 C50 41.9(2) . . ?
C67 K2 C50 104.6(2) . . ?
C46 K2 C50 42.1(2) . . ?
C97 O13 C100 111.5(10) . . ?
C97 O13 K2 134.5(8) . . ?
C100 O13 K2 113.6(7) . . ?
O13 C97 C98 103.4(13) . . ?
C99 C98 C97 103.6(13) . . ?
C98 C99 C100 101.9(14) . . ?
O13 C100 C99 107.0(12) . . ?
C104 O14 C11X 110.4(17) . . ?
C104 O14 C101 109.5(15) . . ?
C104 O14 K2 140.8(10) . . ?
C11X O14 K2 108.6(13) . . ?
C101 O14 K2 109.5(12) . . ?
O14 C101 C102 104(2) . . ?
C101 C102 C103 97(2) . . ?
C104 C103 C102 98(2) . . ?
O14 C104 C13X 102.2(15) . . ?
O14 C104 C103 102.6(16) . . ?
O14 C11X C12X 100(2) . . ?
C11X C12X C13X 95(2) . . ?
C104 C13X C12X 100(2) . . ?
O1 K3 O5 108.74(17) . . ?
O1 K3 O18 71.9(3) . . ?
O5 K3 O18 75.1(3) . . ?
O1 K3 O16 108.4(2) . . ?
O5 K3 O16 105.6(2) . . ?
O18 K3 O16 179.1(3) . . ?
O1 K3 O15 85.0(2) . 2_576 ?
O5 K3 O15 154.9(3) . 2_576 ?
O18 K3 O15 90.2(3) . 2_576 ?
O16 K3 O15 89.0(3) . 2_576 ?
O1 K3 O9 63.52(17) . . ?
O5 K3 O9 61.39(16) . . ?
O18 K3 O9 98.3(3) . . ?
O16 K3 O9 82.6(2) . . ?
O15 K3 O9 142.4(3) 2_576 . ?
O1 K3 O15 151.9(2) . . ?
O5 K3 O15 82.9(2) . . ?
O18 K3 O15 87.4(3) . . ?
O16 K3 O15 92.1(3) . . ?
O15 K3 O15 76.1(3) 2_576 . ?
O9 K3 O15 140.5(2) . . ?
O1 K3 C2X 101(3) . . ?
O5 K3 C2X 130.0(19) . . ?
O18 K3 C2X 154.1(11) . . ?
O16 K3 C2X 25.1(11) . . ?
O15 K3 C2X 64.2(7) 2_576 . ?
O9 K3 C2X 100.2(16) . . ?
O15 K3 C2X 90(3) . . ?
O1 K3 Cr1 31.76(13) . . ?
O5 K3 Cr1 80.63(13) . . ?
O18 K3 Cr1 77.5(2) . . ?
O16 K3 Cr1 103.2(2) . . ?
O15 K3 Cr1 116.5(2) 2_576 . ?
O9 K3 Cr1 33.21(11) . . ?
O15 K3 Cr1 160.00(17) . . ?
C2X K3 Cr1 109(3) . . ?
O1 K3 Cr2 79.78(13) . . ?
O5 K3 Cr2 31.31(12) . . ?
O18 K3 Cr2 76.1(3) . . ?
O16 K3 Cr2 104.8(2) . . ?
O15 K3 Cr2 162.05(19) 2_576 . ?
O9 K3 Cr2 33.25(11) . . ?
O15 K3 Cr2 114.14(17) . . ?
C2X K3 Cr2 127.9(7) . . ?
Cr1 K3 Cr2 49.72(4) . . ?
O1 K3 K3 122.03(15) . 2_576 ?
O5 K3 K3 117.92(14) . 2_576 ?
O18 K3 K3 88.4(2) . 2_576 ?
O16 K3 K3 90.8(2) . 2_576 ?
O15 K3 K3 40.0(2) 2_576 2_576 ?
O9 K3 K3 172.68(15) . 2_576 ?
O15 K3 K3 36.15(17) . 2_576 ?
C2X K3 K3 74.6(19) . 2_576 ?
Cr1 K3 K3 153.19(9) . 2_576 ?
Cr2 K3 K3 148.07(8) . 2_576 ?
C105 O15 C108 109.5(10) . . ?
C105 O15 K3 112.4(8) . 2_576 ?
C108 O15 K3 120.5(8) . 2_576 ?
C105 O15 K3 106.0(8) . . ?
C108 O15 K3 103.0(7) . . ?
K3 O15 K3 103.9(3) 2_576 . ?
O15 C105 C106 108.7(11) . . ?
C105 C106 C107 105.2(11) . . ?
C108 C107 C106 105.6(10) . . ?
O15 C108 C107 108.0(10) . . ?
C112 O16 C2X 58(8) . . ?
C112 O16 C109 108.9(11) . . ?
C2X O16 C109 108(3) . . ?
C112 O16 K3 127.6(9) . . ?
C2X O16 K3 102(4) . . ?
C109 O16 K3 123.5(7) . . ?
O16 C109 C110 103.5(12) . . ?
C111 C110 C109 107.2(12) . . ?
C1X C110 C109 106(2) . . ?
C110 C111 C112 106.0(12) . . ?
O16 C112 C111 103.9(11) . . ?
C110 C1X C2X 107(2) . . ?
O16 C2X C1X 104(3) . . ?
O16 C2X K3 53(3) . . ?
C1X C2X K3 153(5) . . ?
C113 O17 C116 109(3) . . ?
O17 C113 C114 99(2) . . ?
C115 C114 C113 107(2) . . ?
C114 C115 C116 107(2) . . ?
O17 C116 C115 99(3) . . ?

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
O4 Cr1 O1 C1 -42.2(5) . . . . ?
O2 Cr1 O1 C1 42.0(5) . . . . ?
O9 Cr1 O1 C1 -142.5(5) . . . . ?
O10 Cr1 O1 C1 140.8(5) . . . . ?
K3 Cr1 O1 C1 -160.6(6) . . . . ?
K1 Cr1 O1 C1 0.6(5) . . . . ?
O4 Cr1 O1 K3 118.4(2) . . . . ?
O2 Cr1 O1 K3 -157.4(2) . . . . ?
O9 Cr1 O1 K3 18.2(2) . . . . ?
O10 Cr1 O1 K3 -58.5(2) . . . . ?
K1 Cr1 O1 K3 161.25(18) . . . . ?
O4 Cr1 O2 C12 -179.9(8) . . . . ?
O1 Cr1 O2 C12 90.7(8) . . . . ?
O10 Cr1 O2 C12 -1.0(8) . . . . ?
O3 Cr1 O2 C12 -95.7(8) . . . . ?
K3 Cr1 O2 C12 69.5(8) . . . . ?
K1 Cr1 O2 C12 176.7(9) . . . . ?
O4 Cr1 O2 K1 3.3(3) . . . . ?
O1 Cr1 O2 K1 -86.1(3) . . . . ?
O10 Cr1 O2 K1 -177.7(2) . . . . ?
O3 Cr1 O2 K1 87.6(3) . . . . ?
K3 Cr1 O2 K1 -107.3(2) . . . . ?
O4 Cr1 O3 C23 46.5(5) . . . . ?
O2 Cr1 O3 C23 -38.0(5) . . . . ?
O9 Cr1 O3 C23 147.0(5) . . . . ?
O10 Cr1 O3 C23 -136.6(5) . . . . ?
K3 Cr1 O3 C23 159.7(4) . . . . ?
K1 Cr1 O3 C23 3.5(5) . . . . ?
O2 Cr1 O4 C34 -179.7(9) . . . . ?
O1 Cr1 O4 C34 -89.8(9) . . . . ?
O9 Cr1 O4 C34 5.7(9) . . . . ?
O3 Cr1 O4 C34 93.4(9) . . . . ?
K3 Cr1 O4 C34 -48.3(9) . . . . ?
K1 Cr1 O4 C34 -176.5(10) . . . . ?
O2 Cr1 O4 K1 -3.2(2) . . . . ?
O1 Cr1 O4 K1 86.6(2) . . . . ?
O9 Cr1 O4 K1 -177.9(2) . . . . ?
O3 Cr1 O4 K1 -90.2(2) . . . . ?
K3 Cr1 O4 K1 128.16(16) . . . . ?
Cr1 O1 C1 C2 89.5(7) . . . . ?
K3 O1 C1 C2 -60.9(11) . . . . ?
Cr1 O1 C1 C6 -88.5(8) . . . . ?
K3 O1 C1 C6 121.2(7) . . . . ?
Cr1 O1 C1 K1 -0.7(6) . . . . ?
K3 O1 C1 K1 -151.1(4) . . . . ?
O1 C1 C2 C3 -179.5(7) . . . . ?
C6 C1 C2 C3 -1.5(11) . . . . ?
K1 C1 C2 C3 -69.0(7) . . . . ?
O1 C1 C2 C44 0.7(11) . . . . ?
C6 C1 C2 C44 178.6(7) . . . . ?
K1 C1 C2 C44 111.2(7) . . . . ?
O1 C1 C2 K1 -110.5(7) . . . . ?
C6 C1 C2 K1 67.5(7) . . . . ?
C1 C2 C3 C4 -0.1(12) . . . . ?
C44 C2 C3 C4 179.8(8) . . . . ?
K1 C2 C3 C4 -68.9(8) . . . . ?
C1 C2 C3 K1 68.9(7) . . . . ?
C44 C2 C3 K1 -111.3(7) . . . . ?
C2 C3 C4 C5 1.4(13) . . . . ?
K1 C3 C4 C5 -66.9(7) . . . . ?
C2 C3 C4 C7 -173.9(8) . . . . ?
K1 C3 C4 C7 117.9(8) . . . . ?
C2 C3 C4 K1 68.3(8) . . . . ?
C3 C4 C5 C6 -1.2(13) . . . . ?
C7 C4 C5 C6 174.0(8) . . . . ?
K1 C4 C5 C6 -68.8(8) . . . . ?
C3 C4 C5 K1 67.6(7) . . . . ?
C7 C4 C5 K1 -117.3(8) . . . . ?
C4 C5 C6 C1 -0.3(13) . . . . ?
K1 C5 C6 C1 -70.4(7) . . . . ?
C4 C5 C6 C11 -178.5(8) . . . . ?
K1 C5 C6 C11 111.4(7) . . . . ?
C4 C5 C6 K1 70.1(8) . . . . ?
O1 C1 C6 C5 179.7(7) . . . . ?
C2 C1 C6 C5 1.7(11) . . . . ?
K1 C1 C6 C5 69.9(7) . . . . ?
O1 C1 C6 C11 -2.2(12) . . . . ?
C2 C1 C6 C11 179.8(7) . . . . ?
K1 C1 C6 C11 -112.0(7) . . . . ?
O1 C1 C6 K1 109.8(7) . . . . ?
C2 C1 C6 K1 -68.2(7) . . . . ?
C5 C4 C7 C10 9.8(15) . . . . ?
C3 C4 C7 C10 -175.2(10) . . . . ?
K1 C4 C7 C10 -82.5(11) . . . . ?
C5 C4 C7 C8 139.6(11) . . . . ?
C3 C4 C7 C8 -45.4(13) . . . . ?
K1 C4 C7 C8 47.3(11) . . . . ?
C5 C4 C7 C9 -106.5(11) . . . . ?
C3 C4 C7 C9 68.5(12) . . . . ?
K1 C4 C7 C9 161.2(7) . . . . ?
C5 C6 C11 C13 -80.3(11) . . . . ?
C1 C6 C11 C13 101.6(10) . . . . ?
K1 C6 C11 C13 9.7(10) . . . . ?
Cr1 O2 C12 C13 -89.7(10) . . . . ?
K1 O2 C12 C13 87.0(8) . . . . ?
Cr1 O2 C12 C17 93.0(10) . . . . ?
K1 O2 C12 C17 -90.3(8) . . . . ?
Cr1 O2 C12 K1 -176.7(9) . . . . ?
O2 C12 C13 C14 -170.1(9) . . . . ?
C17 C12 C13 C14 7.2(14) . . . . ?
K1 C12 C13 C14 -120.9(8) . . . . ?
O2 C12 C13 C11 12.5(12) . . . . ?
C17 C12 C13 C11 -170.3(8) . . . . ?
K1 C12 C13 C11 61.7(9) . . . . ?
C6 C11 C13 C12 -52.3(12) . . . . ?
C6 C11 C13 C14 130.4(10) . . . . ?
C12 C13 C14 C15 -2.1(15) . . . . ?
C11 C13 C14 C15 175.2(9) . . . . ?
C13 C14 C15 C16 -2.7(17) . . . . ?
C13 C14 C15 C18 177.2(10) . . . . ?
C14 C15 C16 C17 2.7(17) . . . . ?
C18 C15 C16 C17 -177.3(10) . . . . ?
C15 C16 C17 C12 2.1(16) . . . . ?
C15 C16 C17 C22 -175.3(10) . . . . ?
O2 C12 C17 C16 170.1(9) . . . . ?
C13 C12 C17 C16 -7.1(14) . . . . ?
K1 C12 C17 C16 119.8(8) . . . . ?
O2 C12 C17 C22 -12.4(13) . . . . ?
C13 C12 C17 C22 170.4(8) . . . . ?
K1 C12 C17 C22 -62.7(9) . . . . ?
C16 C15 C18 C21 -122.4(13) . . . . ?
C14 C15 C18 C21 57.7(15) . . . . ?
C16 C15 C18 C19 -1.1(16) . . . . ?
C14 C15 C18 C19 178.9(11) . . . . ?
C16 C15 C18 C20 118.2(13) . . . . ?
C14 C15 C18 C20 -61.7(14) . . . . ?
C16 C17 C22 C24 -130.1(10) . . . . ?
C12 C17 C22 C24 52.6(11) . . . . ?
Cr1 O3 C23 C24 85.3(8) . . . . ?
Cr1 O3 C23 C28 -90.7(8) . . . . ?
Cr1 O3 C23 K1 -3.9(6) . . . . ?
O3 C23 C24 C25 -178.2(7) . . . . ?
C28 C23 C24 C25 -2.4(12) . . . . ?
K1 C23 C24 C25 -72.3(7) . . . . ?
O3 C23 C24 C22 3.7(12) . . . . ?
C28 C23 C24 C22 179.6(7) . . . . ?
K1 C23 C24 C22 109.7(8) . . . . ?
O3 C23 C24 K1 -106.0(7) . . . . ?
C28 C23 C24 K1 69.9(7) . . . . ?
C17 C22 C24 C23 -100.8(10) . . . . ?
C17 C22 C24 C25 81.2(10) . . . . ?
C17 C22 C24 K1 -11.5(9) . . . . ?
C23 C24 C25 C26 1.8(13) . . . . ?
C22 C24 C25 C26 179.9(8) . . . . ?
K1 C24 C25 C26 -68.1(9) . . . . ?
C24 C25 C26 C27 -0.1(14) . . . . ?
C24 C25 C26 C29 -177.5(9) . . . . ?
C25 C26 C27 C28 -1.0(13) . . . . ?
C29 C26 C27 C28 176.4(8) . . . . ?
C25 C26 C27 K1 67.4(8) . . . . ?
C29 C26 C27 K1 -115.2(8) . . . . ?
C26 C27 C28 C23 0.4(12) . . . . ?
K1 C27 C28 C23 -70.7(7) . . . . ?
C26 C27 C28 C33 -178.2(8) . . . . ?
K1 C27 C28 C33 110.6(7) . . . . ?
C26 C27 C28 K1 71.2(8) . . . . ?
O3 C23 C28 C27 177.3(7) . . . . ?
C24 C23 C28 C27 1.3(12) . . . . ?
K1 C23 C28 C27 72.0(7) . . . . ?
O3 C23 C28 C33 -4.1(11) . . . . ?
C24 C23 C28 C33 179.9(7) . . . . ?
K1 C23 C28 C33 -109.4(7) . . . . ?
O3 C23 C28 K1 105.2(7) . . . . ?
C24 C23 C28 K1 -70.7(7) . . . . ?
C25 C26 C29 C30 178.3(15) . . . . ?
C27 C26 C29 C30 1.0(17) . . . . ?
C25 C26 C29 C32X 7.5(19) . . . . ?
C27 C26 C29 C32X -169.8(16) . . . . ?
C25 C26 C29 C31X -122.6(15) . . . . ?
C27 C26 C29 C31X 60.1(16) . . . . ?
C25 C26 C29 C32 52.0(16) . . . . ?
C27 C26 C29 C32 -125.3(13) . . . . ?
C25 C26 C29 C31 -59.9(13) . . . . ?
C27 C26 C29 C31 122.8(12) . . . . ?
C25 C26 C29 C30X 124.9(14) . . . . ?
C27 C26 C29 C30X -52.4(15) . . . . ?
C27 C28 C33 C35 -81.9(10) . . . . ?
C23 C28 C33 C35 99.6(9) . . . . ?
K1 C28 C33 C35 9.7(9) . . . . ?
Cr1 O4 C34 C35 -95.4(10) . . . . ?
K1 O4 C34 C35 88.2(7) . . . . ?
Cr1 O4 C34 C39 89.3(11) . . . . ?
K1 O4 C34 C39 -87.1(8) . . . . ?
Cr1 O4 C34 K1 176.4(10) . . . . ?
O4 C34 C35 C36 -171.6(8) . . . . ?
C39 C34 C35 C36 3.7(12) . . . . ?
K1 C34 C35 C36 -119.7(7) . . . . ?
O4 C34 C35 C33 12.5(11) . . . . ?
C39 C34 C35 C33 -172.2(8) . . . . ?
K1 C34 C35 C33 64.4(8) . . . . ?
C28 C33 C35 C36 130.6(9) . . . . ?
C28 C33 C35 C34 -53.6(11) . . . . ?
C34 C35 C36 C37 -1.2(13) . . . . ?
C33 C35 C36 C37 174.7(8) . . . . ?
C35 C36 C37 C38 -0.8(14) . . . . ?
C35 C36 C37 C40 179.7(9) . . . . ?
C36 C37 C38 C39 0.1(14) . . . . ?
C40 C37 C38 C39 179.7(9) . . . . ?
C37 C38 C39 C34 2.4(14) . . . . ?
C37 C38 C39 C44 -173.2(9) . . . . ?
O4 C34 C39 C38 170.9(8) . . . . ?
C35 C34 C39 C38 -4.3(13) . . . . ?
K1 C34 C39 C38 119.3(8) . . . . ?
O4 C34 C39 C44 -13.3(12) . . . . ?
C35 C34 C39 C44 171.5(7) . . . . ?
K1 C34 C39 C44 -64.9(8) . . . . ?
C38 C37 C40 C43 7.7(16) . . . . ?
C36 C37 C40 C43 -172.7(11) . . . . ?
C38 C37 C40 C42 129.6(10) . . . . ?
C36 C37 C40 C42 -50.8(13) . . . . ?
C38 C37 C40 C41 -112.4(11) . . . . ?
C36 C37 C40 C41 67.1(12) . . . . ?
C38 C39 C44 C2 -129.5(9) . . . . ?
C34 C39 C44 C2 54.8(11) . . . . ?
C3 C2 C44 C39 78.9(10) . . . . ?
C1 C2 C44 C39 -101.3(9) . . . . ?
K1 C2 C44 C39 -10.9(9) . . . . ?
O8 Cr2 O5 C45 40.6(6) . . . . ?
O6 Cr2 O5 C45 -43.2(6) . . . . ?
O10 Cr2 O5 C45 -147.5(6) . . . . ?
O9 Cr2 O5 C45 135.5(6) . . . . ?
K3 Cr2 O5 C45 162.1(7) . . . . ?
K2 Cr2 O5 C45 -0.2(6) . . . . ?
O8 Cr2 O5 K3 -121.5(2) . . . . ?
O6 Cr2 O5 K3 154.7(3) . . . . ?
O10 Cr2 O5 K3 50.5(3) . . . . ?
O9 Cr2 O5 K3 -26.5(3) . . . . ?
K2 Cr2 O5 K3 -162.3(2) . . . . ?
O8 Cr2 O6 C56 -177.8(9) . . . . ?
O5 Cr2 O6 C56 -87.2(9) . . . . ?
O10 Cr2 O6 C56 10.7(9) . . . . ?
O7 Cr2 O6 C56 94.1(9) . . . . ?
K3 Cr2 O6 C56 -64.1(9) . . . . ?
K2 Cr2 O6 C56 -174.8(10) . . . . ?
O8 Cr2 O6 K2 -2.9(2) . . . . ?
O5 Cr2 O6 K2 87.7(3) . . . . ?
O10 Cr2 O6 K2 -174.5(2) . . . . ?
O7 Cr2 O6 K2 -91.1(3) . . . . ?
K3 Cr2 O6 K2 110.7(2) . . . . ?
O8 Cr2 O7 C67 -32.1(6) . . . . ?
O6 Cr2 O7 C67 52.0(6) . . . . ?
O10 Cr2 O7 C67 157.0(6) . . . . ?
O9 Cr2 O7 C67 -126.8(6) . . . . ?
K3 Cr2 O7 C67 -156.6(4) . . . . ?
K2 Cr2 O7 C67 8.8(5) . . . . ?
O6 Cr2 O8 C78 -179.7(7) . . . . ?
O5 Cr2 O8 C78 90.6(7) . . . . ?
O10 Cr2 O8 C78 -45.4(16) . . . . ?
O9 Cr2 O8 C78 -1.5(7) . . . . ?
O7 Cr2 O8 C78 -97.9(7) . . . . ?
K3 Cr2 O8 C78 50.0(8) . . . . ?
K2 Cr2 O8 C78 177.2(9) . . . . ?
O6 Cr2 O8 K2 3.1(2) . . . . ?
O5 Cr2 O8 K2 -86.6(3) . . . . ?
O10 Cr2 O8 K2 137.4(11) . . . . ?
O9 Cr2 O8 K2 -178.7(2) . . . . ?
O7 Cr2 O8 K2 84.9(3) . . . . ?
K3 Cr2 O8 K2 -127.28(18) . . . . ?
Cr2 O5 C45 C50 89.2(8) . . . . ?
K3 O5 C45 C50 -118.2(8) . . . . ?
Cr2 O5 C45 C46 -87.8(8) . . . . ?
K3 O5 C45 C46 64.8(12) . . . . ?
Cr2 O5 C45 K2 0.3(7) . . . . ?
K3 O5 C45 K2 152.9(5) . . . . ?
O5 C45 C46 C47 177.7(8) . . . . ?
C50 C45 C46 C47 0.7(13) . . . . ?
K2 C45 C46 C47 68.1(7) . . . . ?
O5 C45 C46 C88 -3.8(13) . . . . ?
C50 C45 C46 C88 179.2(8) . . . . ?
K2 C45 C46 C88 -113.4(8) . . . . ?
O5 C45 C46 K2 109.6(7) . . . . ?
C50 C45 C46 K2 -67.4(7) . . . . ?
C45 C46 C47 C48 0.2(14) . . . . ?
C88 C46 C47 C48 -178.4(9) . . . . ?
K2 C46 C47 C48 69.5(8) . . . . ?
C45 C46 C47 K2 -69.3(7) . . . . ?
C88 C46 C47 K2 112.2(8) . . . . ?
C46 C47 C48 C49 -1.3(14) . . . . ?
K2 C47 C48 C49 68.7(8) . . . . ?
C46 C47 C48 C51 176.4(9) . . . . ?
K2 C47 C48 C51 -113.7(9) . . . . ?
C46 C47 C48 K2 -69.9(8) . . . . ?
C47 C48 C49 C50 1.5(14) . . . . ?
C51 C48 C49 C50 -176.2(9) . . . . ?
K2 C48 C49 C50 69.8(8) . . . . ?
C47 C48 C49 K2 -68.3(8) . . . . ?
C51 C48 C49 K2 114.0(9) . . . . ?
C48 C49 C50 C45 -0.7(13) . . . . ?
K2 C49 C50 C45 68.8(7) . . . . ?
C48 C49 C50 C55 179.8(9) . . . . ?
K2 C49 C50 C55 -110.8(7) . . . . ?
C48 C49 C50 K2 -69.4(9) . . . . ?
O5 C45 C50 C49 -177.4(7) . . . . ?
C46 C45 C50 C49 -0.5(12) . . . . ?
K2 C45 C50 C49 -67.7(7) . . . . ?
O5 C45 C50 C55 2.1(12) . . . . ?
C46 C45 C50 C55 179.0(8) . . . . ?
K2 C45 C50 C55 111.8(7) . . . . ?
O5 C45 C50 K2 -109.7(7) . . . . ?
C46 C45 C50 K2 67.2(7) . . . . ?
C49 C48 C51 C53X 111(2) . . . . ?
C47 C48 C51 C53X -67(2) . . . . ?
K2 C48 C51 C53X -158.3(18) . . . . ?
C49 C48 C51 C54 -59.0(19) . . . . ?
C47 C48 C51 C54 123.4(17) . . . . ?
K2 C48 C51 C54 31.7(17) . . . . ?
C49 C48 C51 C53 68.6(17) . . . . ?
C47 C48 C51 C53 -109.0(16) . . . . ?
K2 C48 C51 C53 159.4(14) . . . . ?
C49 C48 C51 C54X -14(2) . . . . ?
C47 C48 C51 C54X 167.9(18) . . . . ?
K2 C48 C51 C54X 76.2(18) . . . . ?
C49 C48 C51 C52X -130.6(16) . . . . ?
C47 C48 C51 C52X 51.8(17) . . . . ?
K2 C48 C51 C52X -39.9(16) . . . . ?
C49 C48 C51 C52 -176.3(14) . . . . ?
C47 C48 C51 C52 6.1(17) . . . . ?
K2 C48 C51 C52 -85.6(14) . . . . ?
C49 C50 C55 C57 76.3(11) . . . . ?
C45 C50 C55 C57 -103.2(10) . . . . ?
K2 C50 C55 C57 -11.8(10) . . . . ?
Cr2 O6 C56 C57 84.6(11) . . . . ?
K2 O6 C56 C57 -90.3(8) . . . . ?
Cr2 O6 C56 C61 -99.1(10) . . . . ?
K2 O6 C56 C61 86.1(8) . . . . ?
Cr2 O6 C56 K2 174.8(10) . . . . ?
O6 C56 C57 C58 171.9(9) . . . . ?
C61 C56 C57 C58 -4.4(14) . . . . ?
K2 C56 C57 C58 118.7(9) . . . . ?
O6 C56 C57 C55 -9.6(13) . . . . ?
C61 C56 C57 C55 174.1(8) . . . . ?
K2 C56 C57 C55 -62.9(9) . . . . ?
C50 C55 C57 C56 53.2(12) . . . . ?
C50 C55 C57 C58 -128.3(10) . . . . ?
C56 C57 C58 C59 4.5(16) . . . . ?
C55 C57 C58 C59 -173.9(10) . . . . ?
C57 C58 C59 C60 -2.6(16) . . . . ?
C57 C58 C59 C62 179.5(10) . . . . ?
C58 C59 C60 C61 0.7(15) . . . . ?
C62 C59 C60 C61 178.5(9) . . . . ?
O6 C56 C61 C60 -174.0(8) . . . . ?
C57 C56 C61 C60 2.4(13) . . . . ?
K2 C56 C61 C60 -122.5(8) . . . . ?
O6 C56 C61 C66 11.4(12) . . . . ?
C57 C56 C61 C66 -172.3(8) . . . . ?
K2 C56 C61 C66 62.8(9) . . . . ?
C59 C60 C61 C56 -0.5(14) . . . . ?
C59 C60 C61 C66 174.1(9) . . . . ?
C60 C59 C62 C65 -105.7(14) . . . . ?
C58 C59 C62 C65 72.1(14) . . . . ?
C60 C59 C62 C64 130.0(12) . . . . ?
C58 C59 C62 C64 -52.2(15) . . . . ?
C60 C59 C62 C63 11.2(16) . . . . ?
C58 C59 C62 C63 -171.0(12) . . . . ?
C56 C61 C66 C68 -51.2(12) . . . . ?
C60 C61 C66 C68 134.2(9) . . . . ?
Cr2 O7 C67 C72 83.7(8) . . . . ?
Cr2 O7 C67 C68 -95.5(7) . . . . ?
Cr2 O7 C67 K2 -10.2(6) . . . . ?
C72 C67 C68 C69 1.4(11) . . . . ?
O7 C67 C68 C69 -179.4(7) . . . . ?
K2 C67 C68 C69 74.6(6) . . . . ?
C72 C67 C68 C66 177.4(7) . . . . ?
O7 C67 C68 C66 -3.4(11) . . . . ?
K2 C67 C68 C66 -109.4(7) . . . . ?
C72 C67 C68 K2 -73.2(7) . . . . ?
O7 C67 C68 K2 106.0(6) . . . . ?
C61 C66 C68 C69 -87.6(10) . . . . ?
C61 C66 C68 C67 96.5(9) . . . . ?
C61 C66 C68 K2 6.2(9) . . . . ?
C67 C68 C69 C70 0.7(12) . . . . ?
C66 C68 C69 C70 -175.4(8) . . . . ?
K2 C68 C69 C70 73.2(8) . . . . ?
C67 C68 C69 K2 -72.5(6) . . . . ?
C66 C68 C69 K2 111.4(7) . . . . ?
C68 C69 C70 C71 -2.7(13) . . . . ?
K2 C69 C70 C71 65.3(7) . . . . ?
C68 C69 C70 C73 175.2(8) . . . . ?
K2 C69 C70 C73 -116.8(8) . . . . ?
C69 C70 C71 C72 2.8(13) . . . . ?
C73 C70 C71 C72 -175.2(8) . . . . ?
O7 C67 C72 C71 179.6(8) . . . . ?
C68 C67 C72 C71 -1.2(12) . . . . ?
K2 C67 C72 C71 -71.6(8) . . . . ?
O7 C67 C72 C77 1.9(12) . . . . ?
C68 C67 C72 C77 -179.0(7) . . . . ?
K2 C67 C72 C77 110.7(8) . . . . ?
O7 C67 C72 K2 -108.8(7) . . . . ?
C68 C67 C72 K2 70.3(7) . . . . ?
C70 C71 C72 C67 -0.9(13) . . . . ?
C70 C71 C72 C77 176.9(8) . . . . ?
C70 C71 C72 K2 -68.3(8) . . . . ?
C69 C70 C73 C74 6.2(15) . . . . ?
C71 C70 C73 C74 -175.9(12) . . . . ?
C69 C70 C73 C76 -120.5(11) . . . . ?
C71 C70 C73 C76 57.4(12) . . . . ?
C69 C70 C73 C75 126.1(11) . . . . ?
C71 C70 C73 C75 -56.0(12) . . . . ?
C67 C72 C77 C79 -97.6(11) . . . . ?
C71 C72 C77 C79 84.7(11) . . . . ?
K2 C72 C77 C79 -10.4(11) . . . . ?
Cr2 O8 C78 C83 -90.9(9) . . . . ?
K2 O8 C78 C83 86.2(8) . . . . ?
Cr2 O8 C78 C79 92.0(9) . . . . ?
K2 O8 C78 C79 -91.0(8) . . . . ?
Cr2 O8 C78 K2 -177.1(9) . . . . ?
O8 C78 C79 C80 175.9(10) . . . . ?
C83 C78 C79 C80 -1.2(14) . . . . ?
K2 C78 C79 C80 129.1(9) . . . . ?
O8 C78 C79 C77 -9.3(13) . . . . ?
C83 C78 C79 C77 173.6(8) . . . . ?
K2 C78 C79 C77 -56.1(10) . . . . ?
C72 C77 C79 C80 -138.5(11) . . . . ?
C72 C77 C79 C78 47.0(12) . . . . ?
C78 C79 C80 C81 0.9(19) . . . . ?
C77 C79 C80 C81 -173.7(12) . . . . ?
C79 C80 C81 C82 0(2) . . . . ?
C79 C80 C81 C84 177.7(15) . . . . ?
C80 C81 C82 C83 0(2) . . . . ?
C84 C81 C82 C83 -177.8(15) . . . . ?
C81 C82 C83 C78 -0.8(17) . . . . ?
C81 C82 C83 C88 170.7(11) . . . . ?
O8 C78 C83 C82 -176.0(9) . . . . ?
C79 C78 C83 C82 1.2(14) . . . . ?
K2 C78 C83 C82 -130.5(9) . . . . ?
O8 C78 C83 C88 12.4(12) . . . . ?
C79 C78 C83 C88 -170.5(8) . . . . ?
K2 C78 C83 C88 57.8(9) . . . . ?
C80 C81 C84 C87X 5(3) . . . . ?
C82 C81 C84 C87X -177(3) . . . . ?
C80 C81 C84 C87 -52(2) . . . . ?
C82 C81 C84 C87 127(2) . . . . ?
C80 C81 C84 C86 -169(2) . . . . ?
C82 C81 C84 C86 9(3) . . . . ?
C80 C81 C84 C86X -125(2) . . . . ?
C82 C81 C84 C86X 53(3) . . . . ?
C80 C81 C84 C85 64(3) . . . . ?
C82 C81 C84 C85 -118(2) . . . . ?
C80 C81 C84 C85X 126(2) . . . . ?
C82 C81 C84 C85X -56(2) . . . . ?
C82 C83 C88 C46 142.2(10) . . . . ?
C78 C83 C88 C46 -46.3(12) . . . . ?
C47 C46 C88 C83 -83.1(11) . . . . ?
C45 C46 C88 C83 98.4(11) . . . . ?
K2 C46 C88 C83 6.0(10) . . . . ?
O4 Cr1 O9 Cr2 158.5(2) . . . . ?
O1 Cr1 O9 Cr2 -111.1(2) . . . . ?
O10 Cr1 O9 Cr2 -20.7(2) . . . . ?
O3 Cr1 O9 Cr2 74.9(2) . . . . ?
K3 Cr1 O9 Cr2 -94.9(2) . . . . ?
K1 Cr1 O9 Cr2 156.10(13) . . . . ?
O4 Cr1 O9 K3 -106.5(2) . . . . ?
O1 Cr1 O9 K3 -16.2(2) . . . . ?
O10 Cr1 O9 K3 74.2(2) . . . . ?
O3 Cr1 O9 K3 169.9(2) . . . . ?
K1 Cr1 O9 K3 -109.0(2) . . . . ?
O8 Cr2 O9 Cr1 -150.9(3) . . . . ?
O5 Cr2 O9 Cr1 118.3(3) . . . . ?
O10 Cr2 O9 Cr1 20.9(2) . . . . ?
O7 Cr2 O9 Cr1 -63.2(3) . . . . ?
K3 Cr2 O9 Cr1 94.8(3) . . . . ?
K2 Cr2 O9 Cr1 -152.15(12) . . . . ?
O8 Cr2 O9 K3 114.2(2) . . . . ?
O5 Cr2 O9 K3 23.5(2) . . . . ?
O10 Cr2 O9 K3 -74.0(2) . . . . ?
O7 Cr2 O9 K3 -158.0(2) . . . . ?
K2 Cr2 O9 K3 113.01(19) . . . . ?
O8 Cr2 O10 Cr1 24.6(13) . . . . ?
O6 Cr2 O10 Cr1 157.4(2) . . . . ?
O5 Cr2 O10 Cr1 -110.9(2) . . . . ?
O9 Cr2 O10 Cr1 -20.6(2) . . . . ?
O7 Cr2 O10 Cr1 77.2(2) . . . . ?
K3 Cr2 O10 Cr1 -75.22(18) . . . . ?
K2 Cr2 O10 Cr1 150.51(16) . . . . ?
O2 Cr1 O10 Cr2 -154.0(2) . . . . ?
O1 Cr1 O10 Cr2 116.0(2) . . . . ?
O9 Cr1 O10 Cr2 20.7(2) . . . . ?
O3 Cr1 O10 Cr2 -66.9(2) . . . . ?
K3 Cr1 O10 Cr2 75.59(18) . . . . ?
K1 Cr1 O10 Cr2 -156.30(12) . . . . ?
C12 O2 K1 O4 179.6(6) . . . . ?
Cr1 O2 K1 O4 -2.8(2) . . . . ?
C12 O2 K1 O11 -0.6(6) . . . . ?
Cr1 O2 K1 O11 177.1(3) . . . . ?
C12 O2 K1 O12 156.4(11) . . . . ?
Cr1 O2 K1 O12 -25.9(12) . . . . ?
C12 O2 K1 C34 179.4(5) . . . . ?
Cr1 O2 K1 C34 -3.0(3) . . . . ?
Cr1 O2 K1 C12 177.6(7) . . . . ?
C12 O2 K1 C6 -84.8(5) . . . . ?
Cr1 O2 K1 C6 92.8(3) . . . . ?
C12 O2 K1 C5 -75.1(5) . . . . ?
Cr1 O2 K1 C5 102.5(3) . . . . ?
C12 O2 K1 C2 -124.8(5) . . . . ?
Cr1 O2 K1 C2 52.8(3) . . . . ?
C12 O2 K1 C1 -114.9(6) . . . . ?
Cr1 O2 K1 C1 62.8(3) . . . . ?
C12 O2 K1 C3 -111.2(5) . . . . ?
Cr1 O2 K1 C3 66.5(3) . . . . ?
C12 O2 K1 C4 -87.7(5) . . . . ?
Cr1 O2 K1 C4 89.9(3) . . . . ?
C34 O4 K1 O2 -179.5(6) . . . . ?
Cr1 O4 K1 O2 2.8(2) . . . . ?
C34 O4 K1 O11 179.8(13) . . . . ?
Cr1 O4 K1 O11 2.1(14) . . . . ?
C34 O4 K1 O12 -4.8(6) . . . . ?
Cr1 O4 K1 O12 177.5(3) . . . . ?
Cr1 O4 K1 C34 -177.7(6) . . . . ?
C34 O4 K1 C12 -179.4(5) . . . . ?
Cr1 O4 K1 C12 2.9(2) . . . . ?
C34 O4 K1 C6 124.5(5) . . . . ?
Cr1 O4 K1 C6 -53.2(2) . . . . ?
C34 O4 K1 C5 110.5(5) . . . . ?
Cr1 O4 K1 C5 -67.2(3) . . . . ?
C34 O4 K1 C2 84.3(5) . . . . ?
Cr1 O4 K1 C2 -93.4(3) . . . . ?
C34 O4 K1 C1 114.2(5) . . . . ?
Cr1 O4 K1 C1 -63.5(3) . . . . ?
C34 O4 K1 C3 74.5(5) . . . . ?
Cr1 O4 K1 C3 -103.2(3) . . . . ?
C34 O4 K1 C4 87.0(5) . . . . ?
Cr1 O4 K1 C4 -90.7(3) . . . . ?
O4 C34 K1 O2 0.4(5) . . . . ?
C35 C34 K1 O2 -113.7(5) . . . . ?
C39 C34 K1 O2 115.6(6) . . . . ?
C35 C34 K1 O4 -114.1(8) . . . . ?
C39 C34 K1 O4 115.2(8) . . . . ?
O4 C34 K1 O12 175.5(5) . . . . ?
C35 C34 K1 O12 61.4(5) . . . . ?
C39 C34 K1 O12 -69.2(6) . . . . ?
O4 C34 K1 C12 0.6(5) . . . . ?
C35 C34 K1 C12 -113.5(5) . . . . ?
C39 C34 K1 C12 115.9(6) . . . . ?
O4 C34 K1 C6 -53.0(5) . . . . ?
C35 C34 K1 C6 -167.1(5) . . . . ?
C39 C34 K1 C6 62.2(6) . . . . ?
O4 C34 K1 C5 -72.7(5) . . . . ?
C35 C34 K1 C5 173.1(5) . . . . ?
C39 C34 K1 C5 42.5(6) . . . . ?
O4 C34 K1 C2 -79.7(5) . . . . ?
C35 C34 K1 C2 166.2(6) . . . . ?
C39 C34 K1 C2 35.6(5) . . . . ?
O4 C34 K1 C1 -54.3(5) . . . . ?
C35 C34 K1 C1 -168.4(6) . . . . ?
C39 C34 K1 C1 61.0(6) . . . . ?
O4 C34 K1 C3 -99.0(5) . . . . ?
C35 C34 K1 C3 146.8(6) . . . . ?
C39 C34 K1 C3 16.2(5) . . . . ?
O4 C34 K1 C4 -94.8(5) . . . . ?
C35 C34 K1 C4 151.1(5) . . . . ?
C39 C34 K1 C4 20.5(6) . . . . ?
C13 C12 K1 O2 -113.6(8) . . . . ?
C17 C12 K1 O2 112.0(9) . . . . ?
O2 C12 K1 O4 -0.4(5) . . . . ?
C13 C12 K1 O4 -114.0(6) . . . . ?
C17 C12 K1 O4 111.6(6) . . . . ?
O2 C12 K1 O11 179.4(6) . . . . ?
C13 C12 K1 O11 65.9(6) . . . . ?
C17 C12 K1 O11 -68.6(6) . . . . ?
O2 C12 K1 O12 -153.3(13) . . . . ?
C13 C12 K1 O12 93.2(14) . . . . ?
C17 C12 K1 O12 -41.3(16) . . . . ?
O2 C12 K1 C34 -0.6(5) . . . . ?
C13 C12 K1 C34 -114.2(6) . . . . ?
C17 C12 K1 C34 111.3(6) . . . . ?
O2 C12 K1 C6 79.4(5) . . . . ?
C13 C12 K1 C6 -34.1(5) . . . . ?
C17 C12 K1 C6 -168.6(7) . . . . ?
O2 C12 K1 C5 98.7(5) . . . . ?
C13 C12 K1 C5 -14.9(5) . . . . ?
C17 C12 K1 C5 -149.4(6) . . . . ?
O2 C12 K1 C2 52.8(5) . . . . ?
C13 C12 K1 C2 -60.8(6) . . . . ?
C17 C12 K1 C2 164.8(6) . . . . ?
O2 C12 K1 C1 53.9(5) . . . . ?
C13 C12 K1 C1 -59.6(5) . . . . ?
C17 C12 K1 C1 165.9(7) . . . . ?
O2 C12 K1 C3 72.1(5) . . . . ?
C13 C12 K1 C3 -41.5(6) . . . . ?
C17 C12 K1 C3 -176.0(6) . . . . ?
O2 C12 K1 C4 94.3(5) . . . . ?
C13 C12 K1 C4 -19.3(6) . . . . ?
C17 C12 K1 C4 -153.8(6) . . . . ?
C5 C6 K1 O2 156.2(6) . . . . ?
C1 C6 K1 O2 -81.1(5) . . . . ?
C11 C6 K1 O2 38.4(5) . . . . ?
C5 C6 K1 O4 -143.3(5) . . . . ?
C1 C6 K1 O4 -20.7(4) . . . . ?
C11 C6 K1 O4 98.9(6) . . . . ?
C5 C6 K1 O11 47.7(6) . . . . ?
C1 C6 K1 O11 170.4(5) . . . . ?
C11 C6 K1 O11 -70.1(6) . . . . ?
C5 C6 K1 O12 -38.6(6) . . . . ?
C1 C6 K1 O12 84.1(6) . . . . ?
C11 C6 K1 O12 -156.4(6) . . . . ?
C5 C6 K1 C34 -125.5(5) . . . . ?
C1 C6 K1 C34 -2.8(5) . . . . ?
C11 C6 K1 C34 116.7(6) . . . . ?
C5 C6 K1 C12 129.6(6) . . . . ?
C1 C6 K1 C12 -107.8(5) . . . . ?
C11 C6 K1 C12 11.8(5) . . . . ?
C1 C6 K1 C5 122.7(7) . . . . ?
C11 C6 K1 C5 -117.8(8) . . . . ?
C5 C6 K1 C2 -92.4(6) . . . . ?
C1 C6 K1 C2 30.3(4) . . . . ?
C11 C6 K1 C2 149.8(7) . . . . ?
C5 C6 K1 C1 -122.7(7) . . . . ?
C11 C6 K1 C1 119.5(8) . . . . ?
C5 C6 K1 C3 -60.1(5) . . . . ?
C1 C6 K1 C3 62.6(5) . . . . ?
C11 C6 K1 C3 -177.8(7) . . . . ?
C5 C6 K1 C4 -28.1(5) . . . . ?
C1 C6 K1 C4 94.6(5) . . . . ?
C11 C6 K1 C4 -145.9(7) . . . . ?
C4 C5 K1 O2 -146.9(5) . . . . ?
C6 C5 K1 O2 -19.6(5) . . . . ?
C4 C5 K1 O4 -91.8(5) . . . . ?
C6 C5 K1 O4 35.5(5) . . . . ?
C4 C5 K1 O11 100.9(5) . . . . ?
C6 C5 K1 O11 -131.8(6) . . . . ?
C4 C5 K1 O12 22.5(6) . . . . ?
C6 C5 K1 O12 149.8(5) . . . . ?
C4 C5 K1 C34 -70.9(5) . . . . ?
C6 C5 K1 C34 56.4(5) . . . . ?
C4 C5 K1 C12 -168.9(5) . . . . ?
C6 C5 K1 C12 -41.6(5) . . . . ?
C4 C5 K1 C6 -127.3(8) . . . . ?
C4 C5 K1 C2 -63.3(5) . . . . ?
C6 C5 K1 C2 64.0(5) . . . . ?
C4 C5 K1 C1 -96.2(6) . . . . ?
C6 C5 K1 C1 31.1(4) . . . . ?
C4 C5 K1 C3 -30.9(5) . . . . ?
C6 C5 K1 C3 96.4(6) . . . . ?
C6 C5 K1 C4 127.3(8) . . . . ?
C3 C2 K1 O2 144.1(5) . . . . ?
C1 C2 K1 O2 20.1(5) . . . . ?
C44 C2 K1 O2 -99.0(6) . . . . ?
C3 C2 K1 O4 -155.6(6) . . . . ?
C1 C2 K1 O4 80.4(5) . . . . ?
C44 C2 K1 O4 -38.7(5) . . . . ?
C3 C2 K1 O11 41.0(6) . . . . ?
C1 C2 K1 O11 -83.0(6) . . . . ?
C44 C2 K1 O11 157.9(6) . . . . ?
C3 C2 K1 O12 -48.5(6) . . . . ?
C1 C2 K1 O12 -172.5(5) . . . . ?
C44 C2 K1 O12 68.4(6) . . . . ?
C3 C2 K1 C34 -128.7(6) . . . . ?
C1 C2 K1 C34 107.4(5) . . . . ?
C44 C2 K1 C34 -11.7(5) . . . . ?
C3 C2 K1 C12 126.5(5) . . . . ?
C1 C2 K1 C12 2.6(5) . . . . ?
C44 C2 K1 C12 -116.6(6) . . . . ?
C3 C2 K1 C6 93.4(6) . . . . ?
C1 C2 K1 C6 -30.6(4) . . . . ?
C44 C2 K1 C6 -149.7(7) . . . . ?
C3 C2 K1 C5 60.5(5) . . . . ?
C1 C2 K1 C5 -63.5(5) . . . . ?
C44 C2 K1 C5 177.4(7) . . . . ?
C3 C2 K1 C1 124.0(8) . . . . ?
C44 C2 K1 C1 -119.1(8) . . . . ?
C1 C2 K1 C3 -124.0(8) . . . . ?
C44 C2 K1 C3 116.9(8) . . . . ?
C3 C2 K1 C4 28.4(5) . . . . ?
C1 C2 K1 C4 -95.6(5) . . . . ?
C44 C2 K1 C4 145.3(7) . . . . ?
O1 C1 K1 O2 -36.1(5) . . . . ?
C2 C1 K1 O2 -155.6(6) . . . . ?
C6 C1 K1 O2 80.8(5) . . . . ?
O1 C1 K1 O4 37.8(5) . . . . ?
C2 C1 K1 O4 -81.6(5) . . . . ?
C6 C1 K1 O4 154.8(5) . . . . ?
O1 C1 K1 O11 -128.1(6) . . . . ?
C2 C1 K1 O11 112.5(5) . . . . ?
C6 C1 K1 O11 -11.1(6) . . . . ?
O1 C1 K1 O12 128.5(5) . . . . ?
C2 C1 K1 O12 9.0(6) . . . . ?
C6 C1 K1 O12 -114.6(5) . . . . ?
O1 C1 K1 C34 59.9(5) . . . . ?
C2 C1 K1 C34 -59.5(5) . . . . ?
C6 C1 K1 C34 176.9(5) . . . . ?
O1 C1 K1 C12 -57.7(5) . . . . ?
C2 C1 K1 C12 -177.2(5) . . . . ?
C6 C1 K1 C12 59.2(5) . . . . ?
O1 C1 K1 C6 -117.0(7) . . . . ?
C2 C1 K1 C6 123.6(7) . . . . ?
O1 C1 K1 C5 -147.7(7) . . . . ?
C2 C1 K1 C5 92.9(5) . . . . ?
C6 C1 K1 C5 -30.7(5) . . . . ?
O1 C1 K1 C2 119.4(8) . . . . ?
C6 C1 K1 C2 -123.6(7) . . . . ?
O1 C1 K1 C3 149.4(7) . . . . ?
C2 C1 K1 C3 30.0(5) . . . . ?
C6 C1 K1 C3 -93.6(5) . . . . ?
O1 C1 K1 C4 -179.1(6) . . . . ?
C2 C1 K1 C4 61.4(5) . . . . ?
C6 C1 K1 C4 -62.2(5) . . . . ?
C4 C3 K1 O2 92.1(5) . . . . ?
C2 C3 K1 O2 -34.8(5) . . . . ?
C4 C3 K1 O4 147.0(5) . . . . ?
C2 C3 K1 O4 20.1(5) . . . . ?
C4 C3 K1 O11 -19.5(6) . . . . ?
C2 C3 K1 O11 -146.4(5) . . . . ?
C4 C3 K1 O12 -100.5(5) . . . . ?
C2 C3 K1 O12 132.5(5) . . . . ?
C4 C3 K1 C34 169.3(5) . . . . ?
C2 C3 K1 C34 42.3(5) . . . . ?
C4 C3 K1 C12 71.5(5) . . . . ?
C2 C3 K1 C12 -55.4(5) . . . . ?
C4 C3 K1 C6 63.5(5) . . . . ?
C2 C3 K1 C6 -63.5(5) . . . . ?
C4 C3 K1 C5 30.9(5) . . . . ?
C2 C3 K1 C5 -96.0(6) . . . . ?
C4 C3 K1 C2 126.9(8) . . . . ?
C4 C3 K1 C1 96.6(6) . . . . ?
C2 C3 K1 C1 -30.3(5) . . . . ?
C2 C3 K1 C4 -126.9(8) . . . . ?
C5 C4 K1 O2 32.2(5) . . . . ?
C3 C4 K1 O2 -90.2(5) . . . . ?
C7 C4 K1 O2 151.8(7) . . . . ?
C5 C4 K1 O4 90.4(5) . . . . ?
C3 C4 K1 O4 -32.0(5) . . . . ?
C7 C4 K1 O4 -149.9(7) . . . . ?
C5 C4 K1 O11 -76.2(5) . . . . ?
C3 C4 K1 O11 161.4(5) . . . . ?
C7 C4 K1 O11 43.4(7) . . . . ?
C5 C4 K1 O12 -159.1(5) . . . . ?
C3 C4 K1 O12 78.5(5) . . . . ?
C7 C4 K1 O12 -39.5(7) . . . . ?
C5 C4 K1 C34 112.2(5) . . . . ?
C3 C4 K1 C34 -10.2(5) . . . . ?
C7 C4 K1 C34 -128.1(7) . . . . ?
C5 C4 K1 C12 10.5(5) . . . . ?
C3 C4 K1 C12 -111.8(5) . . . . ?
C7 C4 K1 C12 130.2(7) . . . . ?
C5 C4 K1 C6 28.7(5) . . . . ?
C3 C4 K1 C6 -93.7(6) . . . . ?
C7 C4 K1 C6 148.4(8) . . . . ?
C3 C4 K1 C5 -122.4(8) . . . . ?
C7 C4 K1 C5 119.7(9) . . . . ?
C5 C4 K1 C2 93.7(6) . . . . ?
C3 C4 K1 C2 -28.7(5) . . . . ?
C7 C4 K1 C2 -146.7(8) . . . . ?
C5 C4 K1 C1 61.4(5) . . . . ?
C3 C4 K1 C1 -61.0(5) . . . . ?
C7 C4 K1 C1 -178.9(8) . . . . ?
C5 C4 K1 C3 122.4(8) . . . . ?
C7 C4 K1 C3 -117.9(9) . . . . ?
O2 K1 O11 C89 -11(2) . . . . ?
O4 K1 O11 C89 -10(3) . . . . ?
O12 K1 O11 C89 174(2) . . . . ?
C12 K1 O11 C89 -11(2) . . . . ?
C6 K1 O11 C89 43(2) . . . . ?
C5 K1 O11 C89 61(2) . . . . ?
C2 K1 O11 C89 76(2) . . . . ?
C1 K1 O11 C89 48(2) . . . . ?
C3 K1 O11 C89 92(2) . . . . ?
C4 K1 O11 C89 84(2) . . . . ?
O2 K1 O11 C89X 14(2) . . . . ?
O4 K1 O11 C89X 14(3) . . . . ?
O12 K1 O11 C89X -161(2) . . . . ?
C12 K1 O11 C89X 14(2) . . . . ?
C6 K1 O11 C89X 68(2) . . . . ?
C5 K1 O11 C89X 85(2) . . . . ?
C2 K1 O11 C89X 100(2) . . . . ?
C1 K1 O11 C89X 72(2) . . . . ?
C3 K1 O11 C89X 116(2) . . . . ?
C4 K1 O11 C89X 108(2) . . . . ?
O2 K1 O11 C92 -179.9(16) . . . . ?
O4 K1 O11 C92 -179.3(14) . . . . ?
O12 K1 O11 C92 5.1(16) . . . . ?
C12 K1 O11 C92 179.9(16) . . . . ?
C6 K1 O11 C92 -126.0(16) . . . . ?
C5 K1 O11 C92 -108.3(16) . . . . ?
C2 K1 O11 C92 -93.7(16) . . . . ?
C1 K1 O11 C92 -121.4(16) . . . . ?
C3 K1 O11 C92 -77.7(16) . . . . ?
C4 K1 O11 C92 -85.3(16) . . . . ?
C89X O11 C89 C90 41(4) . . . . ?
C92 O11 C89 C90 -50(3) . . . . ?
K1 O11 C89 C90 138(2) . . . . ?
C89X O11 C89 K1 -97(5) . . . . ?
C92 O11 C89 K1 172(2) . . . . ?
O2 K1 C89 O11 170(2) . . . . ?
O4 K1 C89 O11 176.0(12) . . . . ?
O12 K1 C89 O11 -6(2) . . . . ?
C34 K1 C89 O11 -173.4(17) . . . . ?
C12 K1 C89 O11 168(2) . . . . ?
C6 K1 C89 O11 -136(2) . . . . ?
C5 K1 C89 O11 -114(2) . . . . ?
C2 K1 C89 O11 -117.5(19) . . . . ?
C1 K1 C89 O11 -139(2) . . . . ?
C3 K1 C89 O11 -95(2) . . . . ?
C4 K1 C89 O11 -94(2) . . . . ?
O2 K1 C89 C90 112(3) . . . . ?
O4 K1 C89 C90 118(2) . . . . ?
O11 K1 C89 C90 -58(2) . . . . ?
O12 K1 C89 C90 -64(3) . . . . ?
C34 K1 C89 C90 128(2) . . . . ?
C12 K1 C89 C90 110(3) . . . . ?
C6 K1 C89 C90 165(3) . . . . ?
C5 K1 C89 C90 -172(3) . . . . ?
C2 K1 C89 C90 -176(2) . . . . ?
C1 K1 C89 C90 163(3) . . . . ?
C3 K1 C89 C90 -154(3) . . . . ?
C4 K1 C89 C90 -152(3) . . . . ?
O11 C89 C90 C91 32(4) . . . . ?
K1 C89 C90 C91 71(4) . . . . ?
C89 C90 C91 C92 -8(5) . . . . ?
C89 O11 C92 C91X -18(3) . . . . ?
C89X O11 C92 C91X -42(3) . . . . ?
K1 O11 C92 C91X 152(2) . . . . ?
C89 O11 C92 C91 45(3) . . . . ?
C89X O11 C92 C91 21(3) . . . . ?
K1 O11 C92 C91 -146(2) . . . . ?
C90 C91 C92 O11 -20(4) . . . . ?
C90 C91 C92 C91X 78(4) . . . . ?
C89 O11 C89X C90X -54(5) . . . . ?
C92 O11 C89X C90X 43(3) . . . . ?
K1 O11 C89X C90X -146(2) . . . . ?
C89 O11 C89X K1 93(5) . . . . ?
C92 O11 C89X K1 -170(2) . . . . ?
O2 K1 C89X O11 -167(2) . . . . ?
O4 K1 C89X O11 -174.2(11) . . . . ?
O12 K1 C89X O11 19(2) . . . . ?
C34 K1 C89X O11 171.2(15) . . . . ?
C12 K1 C89X O11 -165(2) . . . . ?
C6 K1 C89X O11 -113.1(19) . . . . ?
C5 K1 C89X O11 -90.7(19) . . . . ?
C2 K1 C89X O11 -96.3(19) . . . . ?
C1 K1 C89X O11 -117.5(18) . . . . ?
C3 K1 C89X O11 -72(2) . . . . ?
C4 K1 C89X O11 -71.2(19) . . . . ?
O2 K1 C89X C90X -115(3) . . . . ?
O4 K1 C89X C90X -123(2) . . . . ?
O11 K1 C89X C90X 52(2) . . . . ?
O12 K1 C89X C90X 71(3) . . . . ?
C34 K1 C89X C90X -137(2) . . . . ?
C12 K1 C89X C90X -113(3) . . . . ?
C6 K1 C89X C90X -61(3) . . . . ?
C5 K1 C89X C90X -39(3) . . . . ?
C2 K1 C89X C90X -45(3) . . . . ?
C1 K1 C89X C90X -66(3) . . . . ?
C3 K1 C89X C90X -20(3) . . . . ?
C4 K1 C89X C90X -20(3) . . . . ?
O11 C89X C90X C91X -26(4) . . . . ?
K1 C89X C90X C91X -62(5) . . . . ?
C89X C90X C91X C92 2(5) . . . . ?
O11 C92 C91X C90X 22(4) . . . . ?
C91 C92 C91X C90X -70(3) . . . . ?
O2 K1 O12 C96 24.2(16) . . . . ?
O4 K1 O12 C96 3.3(9) . . . . ?
O11 K1 O12 C96 -177.7(9) . . . . ?
C34 K1 O12 C96 1.6(9) . . . . ?
C12 K1 O12 C96 154.8(13) . . . . ?
C6 K1 O12 C96 -85.3(9) . . . . ?
C5 K1 O12 C96 -101.1(9) . . . . ?
C2 K1 O12 C96 -51.8(9) . . . . ?
C1 K1 O12 C96 -55.5(9) . . . . ?
C3 K1 O12 C96 -69.4(9) . . . . ?
C4 K1 O12 C96 -92.3(9) . . . . ?
O2 K1 O12 C93 -166.3(12) . . . . ?
O4 K1 O12 C93 172.9(13) . . . . ?
O11 K1 O12 C93 -8.2(13) . . . . ?
C34 K1 O12 C93 171.1(13) . . . . ?
C12 K1 O12 C93 -36(2) . . . . ?
C6 K1 O12 C93 84.2(13) . . . . ?
C5 K1 O12 C93 68.4(13) . . . . ?
C2 K1 O12 C93 117.7(13) . . . . ?
C1 K1 O12 C93 114.0(13) . . . . ?
C3 K1 O12 C93 100.1(13) . . . . ?
C4 K1 O12 C93 77.2(13) . . . . ?
C96 O12 C93 C94 30.5(15) . . . . ?
K1 O12 C93 C94 -139.3(11) . . . . ?
O12 C93 C94 C95 -15.5(16) . . . . ?
C93 C94 C95 C96 -4.1(17) . . . . ?
C93 O12 C96 C95 -33.2(15) . . . . ?
K1 O12 C96 C95 140.3(10) . . . . ?
C93 O12 C96 K1 -173.5(11) . . . . ?
C94 C95 C96 O12 22.8(17) . . . . ?
C94 C95 C96 K1 67.1(18) . . . . ?
O2 K1 C96 O12 -170.8(6) . . . . ?
O4 K1 C96 O12 -176.9(9) . . . . ?
O11 K1 C96 O12 2.3(9) . . . . ?
C34 K1 C96 O12 -178.3(9) . . . . ?
C12 K1 C96 O12 -158.1(11) . . . . ?
C6 K1 C96 O12 112.2(8) . . . . ?
C5 K1 C96 O12 88.3(9) . . . . ?
C2 K1 C96 O12 129.5(9) . . . . ?
C1 K1 C96 O12 133.6(8) . . . . ?
C3 K1 C96 O12 107.5(9) . . . . ?
C4 K1 C96 O12 87.8(9) . . . . ?
O2 K1 C96 C95 124.2(13) . . . . ?
O4 K1 C96 C95 118.1(14) . . . . ?
O11 K1 C96 C95 -62.7(15) . . . . ?
O12 K1 C96 C95 -65.0(14) . . . . ?
C34 K1 C96 C95 116.7(15) . . . . ?
C12 K1 C96 C95 136.9(14) . . . . ?
C6 K1 C96 C95 47.2(15) . . . . ?
C5 K1 C96 C95 23.3(15) . . . . ?
C2 K1 C96 C95 64.5(14) . . . . ?
C1 K1 C96 C95 68.6(14) . . . . ?
C3 K1 C96 C95 42.5(14) . . . . ?
C4 K1 C96 C95 22.8(14) . . . . ?
C78 O8 K2 O6 179.7(6) . . . . ?
Cr2 O8 K2 O6 -2.6(2) . . . . ?
C78 O8 K2 O13 166.1(13) . . . . ?
Cr2 O8 K2 O13 -16.2(14) . . . . ?
C78 O8 K2 O14 -0.5(6) . . . . ?
Cr2 O8 K2 O14 177.1(3) . . . . ?
C78 O8 K2 C56 -180.0(6) . . . . ?
Cr2 O8 K2 C56 -2.3(3) . . . . ?
C78 O8 K2 C47 -74.9(6) . . . . ?
Cr2 O8 K2 C47 102.8(3) . . . . ?
C78 O8 K2 C49 -111.4(6) . . . . ?
Cr2 O8 K2 C49 66.2(3) . . . . ?
C78 O8 K2 C68 123.1(6) . . . . ?
Cr2 O8 K2 C68 -59.2(3) . . . . ?
C78 O8 K2 C48 -87.8(6) . . . . ?
Cr2 O8 K2 C48 89.8(3) . . . . ?
C78 O8 K2 C67 113.5(6) . . . . ?
Cr2 O8 K2 C67 -68.9(3) . . . . ?
C78 O8 K2 C46 -84.6(6) . . . . ?
Cr2 O8 K2 C46 93.1(3) . . . . ?
C78 O8 K2 C50 -125.0(6) . . . . ?
Cr2 O8 K2 C50 52.7(3) . . . . ?
C56 O6 K2 O8 179.3(5) . . . . ?
Cr2 O6 K2 O8 2.5(2) . . . . ?
C56 O6 K2 O13 -3.6(5) . . . . ?
Cr2 O6 K2 O13 179.7(3) . . . . ?
C56 O6 K2 O14 178.4(10) . . . . ?
Cr2 O6 K2 O14 1.6(10) . . . . ?
Cr2 O6 K2 C56 -176.7(6) . . . . ?
C56 O6 K2 C47 110.2(5) . . . . ?
Cr2 O6 K2 C47 -66.5(3) . . . . ?
C56 O6 K2 C49 73.5(5) . . . . ?
Cr2 O6 K2 C49 -103.2(3) . . . . ?
C56 O6 K2 C68 -84.9(5) . . . . ?
Cr2 O6 K2 C68 98.4(3) . . . . ?
C56 O6 K2 C48 86.2(5) . . . . ?
Cr2 O6 K2 C48 -90.5(3) . . . . ?
C56 O6 K2 C67 -114.9(5) . . . . ?
Cr2 O6 K2 C67 68.3(3) . . . . ?
C56 O6 K2 C46 124.0(5) . . . . ?
Cr2 O6 K2 C46 -52.7(3) . . . . ?
C56 O6 K2 C50 83.7(5) . . . . ?
Cr2 O6 K2 C50 -93.1(3) . . . . ?
O6 C56 K2 O8 -0.6(5) . . . . ?
C57 C56 K2 O8 113.4(6) . . . . ?
C61 C56 K2 O8 -115.5(6) . . . . ?
C57 C56 K2 O6 114.1(8) . . . . ?
C61 C56 K2 O6 -114.9(8) . . . . ?
O6 C56 K2 O13 176.6(5) . . . . ?
C57 C56 K2 O13 -69.3(6) . . . . ?
C61 C56 K2 O13 61.8(6) . . . . ?
O6 C56 K2 C47 -72.8(5) . . . . ?
C57 C56 K2 C47 41.3(6) . . . . ?
C61 C56 K2 C47 172.3(5) . . . . ?
O6 C56 K2 C49 -99.5(5) . . . . ?
C57 C56 K2 C49 14.5(6) . . . . ?
C61 C56 K2 C49 145.6(6) . . . . ?
O6 C56 K2 C68 79.4(5) . . . . ?
C57 C56 K2 C68 -166.6(7) . . . . ?
C61 C56 K2 C68 -35.5(5) . . . . ?
O6 C56 K2 C48 -95.3(5) . . . . ?
C57 C56 K2 C48 18.8(6) . . . . ?
C61 C56 K2 C48 149.8(6) . . . . ?
O6 C56 K2 C67 53.6(5) . . . . ?
C57 C56 K2 C67 167.7(6) . . . . ?
C61 C56 K2 C67 -61.3(5) . . . . ?
O6 C56 K2 C46 -53.3(5) . . . . ?
C57 C56 K2 C46 60.8(6) . . . . ?
C61 C56 K2 C46 -168.2(6) . . . . ?
O6 C56 K2 C50 -79.5(5) . . . . ?
C57 C56 K2 C50 34.6(5) . . . . ?
C61 C56 K2 C50 165.6(6) . . . . ?
C46 C47 K2 O8 -19.5(6) . . . . ?
C48 C47 K2 O8 -146.6(6) . . . . ?
C46 C47 K2 O6 35.2(7) . . . . ?
C48 C47 K2 O6 -91.9(6) . . . . ?
C46 C47 K2 O13 149.8(6) . . . . ?
C48 C47 K2 O13 22.7(7) . . . . ?
C46 C47 K2 O14 -128.2(7) . . . . ?
C48 C47 K2 O14 104.8(6) . . . . ?
C46 C47 K2 C56 56.5(7) . . . . ?
C48 C47 K2 C56 -70.6(6) . . . . ?
C46 C47 K2 C49 96.3(7) . . . . ?
C48 C47 K2 C49 -30.8(6) . . . . ?
C46 C47 K2 C68 12.9(9) . . . . ?
C48 C47 K2 C68 -114.2(6) . . . . ?
C46 C47 K2 C48 127.1(10) . . . . ?
C46 C47 K2 C67 -11.1(8) . . . . ?
C48 C47 K2 C67 -138.1(6) . . . . ?
C48 C47 K2 C46 -127.1(10) . . . . ?
C46 C47 K2 C50 63.7(6) . . . . ?
C48 C47 K2 C50 -63.4(6) . . . . ?
C48 C49 K2 O8 92.0(6) . . . . ?
C50 C49 K2 O8 -34.2(6) . . . . ?
C48 C49 K2 O6 146.6(6) . . . . ?
C50 C49 K2 O6 20.4(5) . . . . ?
C48 C49 K2 O13 -99.4(6) . . . . ?
C50 C49 K2 O13 134.4(6) . . . . ?
C48 C49 K2 O14 -15.3(6) . . . . ?
C50 C49 K2 O14 -141.5(6) . . . . ?
C48 C49 K2 C56 169.4(6) . . . . ?
C50 C49 K2 C56 43.2(6) . . . . ?
C48 C49 K2 C47 31.3(5) . . . . ?
C50 C49 K2 C47 -94.9(6) . . . . ?
C48 C49 K2 C68 168.3(5) . . . . ?
C50 C49 K2 C68 42.1(6) . . . . ?
C50 C49 K2 C48 -126.2(9) . . . . ?
C48 C49 K2 C67 138.0(5) . . . . ?
C50 C49 K2 C67 11.8(7) . . . . ?
C48 C49 K2 C46 63.3(6) . . . . ?
C50 C49 K2 C46 -62.9(5) . . . . ?
C48 C49 K2 C50 126.2(9) . . . . ?
C69 C68 K2 O8 -138.7(5) . . . . ?
C67 C68 K2 O8 -19.1(5) . . . . ?
C66 C68 K2 O8 101.4(5) . . . . ?
C69 C68 K2 O6 161.5(6) . . . . ?
C67 C68 K2 O6 -79.0(5) . . . . ?
C66 C68 K2 O6 41.5(5) . . . . ?
C69 C68 K2 O13 49.2(6) . . . . ?
C67 C68 K2 O13 168.7(5) . . . . ?
C66 C68 K2 O13 -70.8(6) . . . . ?
C69 C68 K2 O14 -40.3(6) . . . . ?
C67 C68 K2 O14 79.3(6) . . . . ?
C66 C68 K2 O14 -160.2(5) . . . . ?
C69 C68 K2 C56 134.3(6) . . . . ?
C67 C68 K2 C56 -106.2(5) . . . . ?
C66 C68 K2 C56 14.3(5) . . . . ?
C69 C68 K2 C47 -170.9(5) . . . . ?
C67 C68 K2 C47 -51.4(7) . . . . ?
C66 C68 K2 C47 69.1(7) . . . . ?
C69 C68 K2 C49 135.5(5) . . . . ?
C67 C68 K2 C49 -104.9(5) . . . . ?
C66 C68 K2 C49 15.6(6) . . . . ?
C69 C68 K2 C48 144.4(6) . . . . ?
C67 C68 K2 C48 -96.1(6) . . . . ?
C66 C68 K2 C48 24.5(8) . . . . ?
C69 C68 K2 C67 -119.6(8) . . . . ?
C66 C68 K2 C67 120.5(8) . . . . ?
C69 C68 K2 C46 -164.8(5) . . . . ?
C67 C68 K2 C46 -45.3(6) . . . . ?
C66 C68 K2 C46 75.3(6) . . . . ?
C69 C68 K2 C50 151.9(5) . . . . ?
C67 C68 K2 C50 -88.5(5) . . . . ?
C66 C68 K2 C50 32.0(6) . . . . ?
C49 C48 K2 O8 -90.0(5) . . . . ?
C47 C48 K2 O8 32.2(6) . . . . ?
C51 C48 K2 O8 152.8(8) . . . . ?
C49 C48 K2 O6 -32.2(6) . . . . ?
C47 C48 K2 O6 90.1(6) . . . . ?
C51 C48 K2 O6 -149.4(8) . . . . ?
C49 C48 K2 O13 79.0(6) . . . . ?
C47 C48 K2 O13 -158.7(6) . . . . ?
C51 C48 K2 O13 -38.2(8) . . . . ?
C49 C48 K2 O14 165.5(6) . . . . ?
C47 C48 K2 O14 -72.2(6) . . . . ?
C51 C48 K2 O14 48.3(8) . . . . ?
C49 C48 K2 C56 -10.0(6) . . . . ?
C47 C48 K2 C56 112.3(6) . . . . ?
C51 C48 K2 C56 -127.1(8) . . . . ?
C49 C48 K2 C47 -122.3(9) . . . . ?
C51 C48 K2 C47 120.5(11) . . . . ?
C47 C48 K2 C49 122.3(9) . . . . ?
C51 C48 K2 C49 -117.2(10) . . . . ?
C49 C48 K2 C68 -18.3(8) . . . . ?
C47 C48 K2 C68 103.9(7) . . . . ?
C51 C48 K2 C68 -135.5(7) . . . . ?
C49 C48 K2 C67 -61.1(7) . . . . ?
C47 C48 K2 C67 61.2(8) . . . . ?
C51 C48 K2 C67 -178.3(7) . . . . ?
C49 C48 K2 C46 -93.9(6) . . . . ?
C47 C48 K2 C46 28.4(6) . . . . ?
C51 C48 K2 C46 148.9(10) . . . . ?
C49 C48 K2 C50 -29.2(5) . . . . ?
C47 C48 K2 C50 93.1(6) . . . . ?
C51 C48 K2 C50 -146.3(9) . . . . ?
C72 C67 K2 O8 -78.9(5) . . . . ?
O7 C67 K2 O8 43.0(5) . . . . ?
C68 C67 K2 O8 156.7(6) . . . . ?
C72 C67 K2 O6 -152.4(5) . . . . ?
O7 C67 K2 O6 -30.6(5) . . . . ?
C68 C67 K2 O6 83.1(5) . . . . ?
C72 C67 K2 O13 111.5(5) . . . . ?
O7 C67 K2 O13 -126.6(5) . . . . ?
C68 C67 K2 O13 -12.9(6) . . . . ?
C72 C67 K2 O14 9.2(6) . . . . ?
O7 C67 K2 O14 131.0(5) . . . . ?
C68 C67 K2 O14 -115.3(6) . . . . ?
C72 C67 K2 C56 -174.7(5) . . . . ?
O7 C67 K2 C56 -52.8(5) . . . . ?
C68 C67 K2 C56 60.9(5) . . . . ?
C72 C67 K2 C47 -89.1(6) . . . . ?
O7 C67 K2 C47 32.8(7) . . . . ?
C68 C67 K2 C47 146.5(5) . . . . ?
C72 C67 K2 C49 -142.1(5) . . . . ?
O7 C67 K2 C49 -20.2(6) . . . . ?
C68 C67 K2 C49 93.5(5) . . . . ?
C72 C67 K2 C68 124.4(8) . . . . ?
O7 C67 K2 C68 -113.7(8) . . . . ?
C72 C67 K2 C48 -115.8(6) . . . . ?
O7 C67 K2 C48 6.1(8) . . . . ?
C68 C67 K2 C48 119.8(6) . . . . ?
C72 C67 K2 C46 -93.6(5) . . . . ?
O7 C67 K2 C46 28.2(6) . . . . ?
C68 C67 K2 C46 141.9(5) . . . . ?
C72 C67 K2 C50 -137.2(5) . . . . ?
O7 C67 K2 C50 -15.3(6) . . . . ?
C68 C67 K2 C50 98.4(5) . . . . ?
C47 C46 K2 O8 156.1(7) . . . . ?
C45 C46 K2 O8 -81.5(5) . . . . ?
C88 C46 K2 O8 38.4(6) . . . . ?
C47 C46 K2 O6 -143.6(7) . . . . ?
C45 C46 K2 O6 -21.2(5) . . . . ?
C88 C46 K2 O6 98.8(6) . . . . ?
C47 C46 K2 O13 -38.0(8) . . . . ?
C45 C46 K2 O13 84.3(6) . . . . ?
C88 C46 K2 O13 -155.7(6) . . . . ?
C47 C46 K2 O14 50.8(7) . . . . ?
C45 C46 K2 O14 173.1(5) . . . . ?
C88 C46 K2 O14 -66.9(7) . . . . ?
C47 C46 K2 C56 -125.2(7) . . . . ?
C45 C46 K2 C56 -2.9(5) . . . . ?
C88 C46 K2 C56 117.1(6) . . . . ?
C45 C46 K2 C47 122.3(9) . . . . ?
C88 C46 K2 C47 -117.7(10) . . . . ?
C47 C46 K2 C49 -60.7(6) . . . . ?
C45 C46 K2 C49 61.6(5) . . . . ?
C88 C46 K2 C49 -178.4(8) . . . . ?
C47 C46 K2 C68 -171.5(6) . . . . ?
C45 C46 K2 C68 -49.1(6) . . . . ?
C88 C46 K2 C68 70.8(7) . . . . ?
C47 C46 K2 C48 -28.7(6) . . . . ?
C45 C46 K2 C48 93.6(6) . . . . ?
C88 C46 K2 C48 -146.4(8) . . . . ?
C47 C46 K2 C67 171.0(6) . . . . ?
C45 C46 K2 C67 -66.7(5) . . . . ?
C88 C46 K2 C67 53.3(7) . . . . ?
C47 C46 K2 C50 -93.1(7) . . . . ?
C45 C46 K2 C50 29.2(5) . . . . ?
C88 C46 K2 C50 149.2(8) . . . . ?
C49 C50 K2 O8 144.6(6) . . . . ?
C45 C50 K2 O8 21.0(5) . . . . ?
C55 C50 K2 O8 -98.6(6) . . . . ?
C49 C50 K2 O6 -155.0(7) . . . . ?
C45 C50 K2 O6 81.4(5) . . . . ?
C55 C50 K2 O6 -38.3(5) . . . . ?
C49 C50 K2 O13 -46.2(6) . . . . ?
C45 C50 K2 O13 -169.8(5) . . . . ?
C55 C50 K2 O13 70.5(6) . . . . ?
C49 C50 K2 O14 47.1(7) . . . . ?
C45 C50 K2 O14 -76.5(6) . . . . ?
C55 C50 K2 O14 163.9(6) . . . . ?
C49 C50 K2 C56 -127.2(6) . . . . ?
C45 C50 K2 C56 109.2(5) . . . . ?
C55 C50 K2 C56 -10.4(5) . . . . ?
C49 C50 K2 C47 61.6(6) . . . . ?
C45 C50 K2 C47 -62.0(5) . . . . ?
C55 C50 K2 C47 178.4(7) . . . . ?
C45 C50 K2 C49 -123.6(8) . . . . ?
C55 C50 K2 C49 116.8(9) . . . . ?
C49 C50 K2 C68 -145.3(6) . . . . ?
C45 C50 K2 C68 91.1(5) . . . . ?
C55 C50 K2 C68 -28.5(6) . . . . ?
C49 C50 K2 C48 28.8(5) . . . . ?
C45 C50 K2 C48 -94.8(6) . . . . ?
C55 C50 K2 C48 145.6(7) . . . . ?
C49 C50 K2 C67 -170.4(6) . . . . ?
C45 C50 K2 C67 66.0(5) . . . . ?
C55 C50 K2 C67 -53.7(6) . . . . ?
C49 C50 K2 C46 94.0(6) . . . . ?
C45 C50 K2 C46 -29.5(5) . . . . ?
C55 C50 K2 C46 -149.2(7) . . . . ?
O8 K2 O13 C97 -152.4(13) . . . . ?
O6 K2 O13 C97 -164.7(11) . . . . ?
O14 K2 O13 C97 14.7(12) . . . . ?
C56 K2 O13 C97 -166.1(12) . . . . ?
C47 K2 O13 C97 91.8(12) . . . . ?
C49 K2 O13 C97 124.0(12) . . . . ?
C68 K2 O13 C97 -110.7(12) . . . . ?
C48 K2 O13 C97 100.8(12) . . . . ?
C67 K2 O13 C97 -105.4(12) . . . . ?
C46 K2 O13 C97 107.1(12) . . . . ?
C50 K2 O13 C97 141.1(12) . . . . ?
O8 K2 O13 C100 19.7(19) . . . . ?
O6 K2 O13 C100 7.3(10) . . . . ?
O14 K2 O13 C100 -173.3(9) . . . . ?
C56 K2 O13 C100 6.0(9) . . . . ?
C47 K2 O13 C100 -96.1(9) . . . . ?
C49 K2 O13 C100 -63.9(9) . . . . ?
C68 K2 O13 C100 61.3(9) . . . . ?
C48 K2 O13 C100 -87.1(9) . . . . ?
C67 K2 O13 C100 66.6(10) . . . . ?
C46 K2 O13 C100 -80.8(10) . . . . ?
C50 K2 O13 C100 -46.8(9) . . . . ?
C100 O13 C97 C98 -16.3(16) . . . . ?
K2 O13 C97 C98 155.9(9) . . . . ?
O13 C97 C98 C99 31.8(16) . . . . ?
C97 C98 C99 C100 -34.5(17) . . . . ?
C97 O13 C100 C99 -5.6(17) . . . . ?
K2 O13 C100 C99 -179.5(10) . . . . ?
C98 C99 C100 O13 25.4(17) . . . . ?
O8 K2 O14 C104 -179.8(18) . . . . ?
O6 K2 O14 C104 -179.0(15) . . . . ?
O13 K2 O14 C104 2.8(18) . . . . ?
C47 K2 O14 C104 -108.6(18) . . . . ?
C49 K2 O14 C104 -79.5(18) . . . . ?
C68 K2 O14 C104 97.0(18) . . . . ?
C48 K2 O14 C104 -85.5(18) . . . . ?
C67 K2 O14 C104 124.2(18) . . . . ?
C46 K2 O14 C104 -127.1(18) . . . . ?
C50 K2 O14 C104 -97.7(18) . . . . ?
O8 K2 O14 C11X -7(3) . . . . ?
O6 K2 O14 C11X -6(4) . . . . ?
O13 K2 O14 C11X 176(3) . . . . ?
C47 K2 O14 C11X 64(3) . . . . ?
C49 K2 O14 C11X 93(3) . . . . ?
C68 K2 O14 C11X -90(3) . . . . ?
C48 K2 O14 C11X 87(3) . . . . ?
C67 K2 O14 C11X -63(3) . . . . ?
C46 K2 O14 C11X 46(3) . . . . ?
C50 K2 O14 C11X 75(3) . . . . ?
O8 K2 O14 C101 7(3) . . . . ?
O6 K2 O14 C101 7(3) . . . . ?
O13 K2 O14 C101 -171(3) . . . . ?
C47 K2 O14 C101 78(3) . . . . ?
C49 K2 O14 C101 107(3) . . . . ?
C68 K2 O14 C101 -77(3) . . . . ?
C48 K2 O14 C101 101(3) . . . . ?
C67 K2 O14 C101 -50(3) . . . . ?
C46 K2 O14 C101 59(3) . . . . ?
C50 K2 O14 C101 89(3) . . . . ?
C104 O14 C101 C102 18(5) . . . . ?
C11X O14 C101 C102 -78(11) . . . . ?
K2 O14 C101 C102 -166(3) . . . . ?
O14 C101 C102 C103 -42(5) . . . . ?
C101 C102 C103 C104 53(5) . . . . ?
C11X O14 C104 C13X -3(4) . . . . ?
C101 O14 C104 C13X -17(4) . . . . ?
K2 O14 C104 C13X 170(2) . . . . ?
C11X O14 C104 C103 31(4) . . . . ?
C101 O14 C104 C103 18(4) . . . . ?
K2 O14 C104 C103 -156(2) . . . . ?
C102 C103 C104 O14 -42(3) . . . . ?
C102 C103 C104 C13X 51(3) . . . . ?
C104 O14 C11X C12X -33(5) . . . . ?
C101 O14 C11X C12X 55(8) . . . . ?
K2 O14 C11X C12X 152(3) . . . . ?
O14 C11X C12X C13X 51(5) . . . . ?
O14 C104 C13X C12X 35(4) . . . . ?
C103 C104 C13X C12X -60(4) . . . . ?
C11X C12X C13X C104 -54(4) . . . . ?
C1 O1 K3 O5 -178.8(7) . . . . ?
Cr1 O1 K3 O5 29.0(3) . . . . ?
C1 O1 K3 O18 -112.2(8) . . . . ?
Cr1 O1 K3 O18 95.6(3) . . . . ?
C1 O1 K3 O16 66.8(8) . . . . ?
Cr1 O1 K3 O16 -85.4(3) . . . . ?
C1 O1 K3 O15 -20.4(8) . . . 2_576 ?
Cr1 O1 K3 O15 -172.6(3) . . . 2_576 ?
C1 O1 K3 O9 138.4(8) . . . . ?
Cr1 O1 K3 O9 -13.80(19) . . . . ?
C1 O1 K3 O15 -67.9(9) . . . . ?
Cr1 O1 K3 O15 139.9(4) . . . . ?
C1 O1 K3 C2X 42.2(9) . . . . ?
Cr1 O1 K3 C2X -110.0(6) . . . . ?
C1 O1 K3 Cr1 152.2(9) . . . . ?
C1 O1 K3 Cr2 169.1(8) . . . . ?
Cr1 O1 K3 Cr2 16.94(19) . . . . ?
C1 O1 K3 K3 -36.1(8) . . . 2_576 ?
Cr1 O1 K3 K3 171.69(15) . . . 2_576 ?
C45 O5 K3 O1 -177.5(8) . . . . ?
Cr2 O5 K3 O1 -23.3(3) . . . . ?
C45 O5 K3 O18 118.0(9) . . . . ?
Cr2 O5 K3 O18 -87.8(3) . . . . ?
C45 O5 K3 O16 -61.4(9) . . . . ?
Cr2 O5 K3 O16 92.9(3) . . . . ?
C45 O5 K3 O15 62.1(11) . . . 2_576 ?
Cr2 O5 K3 O15 -143.7(5) . . . 2_576 ?
C45 O5 K3 O9 -133.7(9) . . . . ?
Cr2 O5 K3 O9 20.6(2) . . . . ?
C45 O5 K3 O15 28.8(9) . . . . ?
Cr2 O5 K3 O15 -176.9(3) . . . . ?
C45 O5 K3 C2X -55(4) . . . . ?
Cr2 O5 K3 C2X 99(4) . . . . ?
C45 O5 K3 Cr1 -162.5(9) . . . . ?
Cr2 O5 K3 Cr1 -8.3(2) . . . . ?
C45 O5 K3 Cr2 -154.2(10) . . . . ?
C45 O5 K3 K3 38.0(9) . . . 2_576 ?
Cr2 O5 K3 K3 -167.72(18) . . . 2_576 ?
Cr1 O9 K3 O1 13.25(18) . . . . ?
Cr2 O9 K3 O1 113.5(2) . . . . ?
Cr1 O9 K3 O5 -119.6(2) . . . . ?
Cr2 O9 K3 O5 -19.44(19) . . . . ?
Cr1 O9 K3 O18 -51.7(3) . . . . ?
Cr2 O9 K3 O18 48.5(3) . . . . ?
Cr1 O9 K3 O16 128.1(3) . . . . ?
Cr2 O9 K3 O16 -131.7(3) . . . . ?
Cr1 O9 K3 O15 49.5(4) . . . 2_576 ?
Cr2 O9 K3 O15 149.7(3) . . . 2_576 ?
Cr1 O9 K3 O15 -147.6(3) . . . . ?
Cr2 O9 K3 O15 -47.4(4) . . . . ?
Cr1 O9 K3 C2X 110(3) . . . . ?
Cr2 O9 K3 C2X -150(3) . . . . ?
Cr2 O9 K3 Cr1 100.2(2) . . . . ?
Cr1 O9 K3 Cr2 -100.2(2) . . . . ?
O4 Cr1 K3 O1 -68.7(3) . . . . ?
O2 Cr1 K3 O1 30.6(3) . . . . ?
O9 Cr1 K3 O1 -157.1(3) . . . . ?
O10 Cr1 K3 O1 114.5(3) . . . . ?
O3 Cr1 K3 O1 -173.1(4) . . . . ?
K1 Cr1 K3 O1 -24.7(2) . . . . ?
O4 Cr1 K3 O5 139.0(2) . . . . ?
O2 Cr1 K3 O5 -121.7(3) . . . . ?
O1 Cr1 K3 O5 -152.3(3) . . . . ?
O9 Cr1 K3 O5 50.7(2) . . . . ?
O10 Cr1 K3 O5 -37.8(2) . . . . ?
O3 Cr1 K3 O5 34.6(3) . . . . ?
K1 Cr1 K3 O5 -176.96(15) . . . . ?
O4 Cr1 K3 O18 -144.4(3) . . . . ?
O2 Cr1 K3 O18 -45.1(4) . . . . ?
O1 Cr1 K3 O18 -75.6(4) . . . . ?
O9 Cr1 K3 O18 127.3(4) . . . . ?
O10 Cr1 K3 O18 38.8(3) . . . . ?
O3 Cr1 K3 O18 111.3(4) . . . . ?
K1 Cr1 K3 O18 -100.3(3) . . . . ?
O4 Cr1 K3 O16 35.0(3) . . . . ?
O2 Cr1 K3 O16 134.3(3) . . . . ?
O1 Cr1 K3 O16 103.7(3) . . . . ?
O9 Cr1 K3 O16 -53.3(3) . . . . ?
O10 Cr1 K3 O16 -141.8(3) . . . . ?
O3 Cr1 K3 O16 -69.3(3) . . . . ?
K1 Cr1 K3 O16 79.1(2) . . . . ?
O4 Cr1 K3 O15 -60.5(3) . . . 2_576 ?
O2 Cr1 K3 O15 38.8(3) . . . 2_576 ?
O1 Cr1 K3 O15 8.3(3) . . . 2_576 ?
O9 Cr1 K3 O15 -148.8(3) . . . 2_576 ?
O10 Cr1 K3 O15 122.7(3) . . . 2_576 ?
O3 Cr1 K3 O15 -164.8(3) . . . 2_576 ?
K1 Cr1 K3 O15 -16.4(3) . . . 2_576 ?
O4 Cr1 K3 O9 88.3(3) . . . . ?
O2 Cr1 K3 O9 -172.4(3) . . . . ?
O1 Cr1 K3 O9 157.1(3) . . . . ?
O10 Cr1 K3 O9 -88.5(3) . . . . ?
O3 Cr1 K3 O9 -16.0(3) . . . . ?
K1 Cr1 K3 O9 132.4(2) . . . . ?
O4 Cr1 K3 O15 173.8(6) . . . . ?
O2 Cr1 K3 O15 -86.9(6) . . . . ?
O1 Cr1 K3 O15 -117.5(6) . . . . ?
O9 Cr1 K3 O15 85.5(6) . . . . ?
O10 Cr1 K3 O15 -3.0(6) . . . . ?
O3 Cr1 K3 O15 69.4(6) . . . . ?
K1 Cr1 K3 O15 -142.1(6) . . . . ?
O4 Cr1 K3 C2X 9.7(18) . . . . ?
O2 Cr1 K3 C2X 109.0(18) . . . . ?
O1 Cr1 K3 C2X 78.4(18) . . . . ?
O9 Cr1 K3 C2X -78.6(18) . . . . ?
O10 Cr1 K3 C2X -167.1(18) . . . . ?
O3 Cr1 K3 C2X -94.7(18) . . . . ?
K1 Cr1 K3 C2X 53.8(18) . . . . ?
O4 Cr1 K3 Cr2 133.36(19) . . . . ?
O2 Cr1 K3 Cr2 -127.4(2) . . . . ?
O1 Cr1 K3 Cr2 -157.9(2) . . . . ?
O9 Cr1 K3 Cr2 45.02(19) . . . . ?
O10 Cr1 K3 Cr2 -43.47(17) . . . . ?
O3 Cr1 K3 Cr2 29.0(3) . . . . ?
K1 Cr1 K3 Cr2 177.41(8) . . . . ?
O4 Cr1 K3 K3 -84.5(3) . . . 2_576 ?
O2 Cr1 K3 K3 14.8(3) . . . 2_576 ?
O1 Cr1 K3 K3 -15.8(3) . . . 2_576 ?
O9 Cr1 K3 K3 -172.8(3) . . . 2_576 ?
O10 Cr1 K3 K3 98.7(3) . . . 2_576 ?
O3 Cr1 K3 K3 171.1(3) . . . 2_576 ?
K1 Cr1 K3 K3 -40.4(2) . . . 2_576 ?
O8 Cr2 K3 O1 -135.3(2) . . . . ?
O6 Cr2 K3 O1 124.0(3) . . . . ?
O5 Cr2 K3 O1 157.7(3) . . . . ?
O10 Cr2 K3 O1 32.4(2) . . . . ?
O9 Cr2 K3 O1 -56.5(2) . . . . ?
O7 Cr2 K3 O1 -18.1(3) . . . . ?
K2 Cr2 K3 O1 -178.70(14) . . . . ?
O8 Cr2 K3 O5 67.0(3) . . . . ?
O6 Cr2 K3 O5 -33.7(3) . . . . ?
O10 Cr2 K3 O5 -125.3(3) . . . . ?
O9 Cr2 K3 O5 145.8(3) . . . . ?
O7 Cr2 K3 O5 -175.7(4) . . . . ?
K2 Cr2 K3 O5 23.6(3) . . . . ?
O8 Cr2 K3 O18 151.0(3) . . . . ?
O6 Cr2 K3 O18 50.3(4) . . . . ?
O5 Cr2 K3 O18 84.0(4) . . . . ?
O10 Cr2 K3 O18 -41.3(3) . . . . ?
O9 Cr2 K3 O18 -130.2(3) . . . . ?
O7 Cr2 K3 O18 -91.8(4) . . . . ?
K2 Cr2 K3 O18 107.6(3) . . . . ?
O8 Cr2 K3 O16 -28.8(3) . . . . ?
O6 Cr2 K3 O16 -129.5(3) . . . . ?
O5 Cr2 K3 O16 -95.9(3) . . . . ?
O10 Cr2 K3 O16 138.9(3) . . . . ?
O9 Cr2 K3 O16 49.9(3) . . . . ?
O7 Cr2 K3 O16 88.4(4) . . . . ?
K2 Cr2 K3 O16 -72.2(2) . . . . ?
O8 Cr2 K3 O15 -167.7(8) . . . 2_576 ?
O6 Cr2 K3 O15 91.7(8) . . . 2_576 ?
O5 Cr2 K3 O15 125.3(8) . . . 2_576 ?
O10 Cr2 K3 O15 0.1(8) . . . 2_576 ?
O9 Cr2 K3 O15 -88.9(8) . . . 2_576 ?
O7 Cr2 K3 O15 -50.4(8) . . . 2_576 ?
K2 Cr2 K3 O15 149.0(8) . . . 2_576 ?
O8 Cr2 K3 O9 -78.8(3) . . . . ?
O6 Cr2 K3 O9 -179.4(3) . . . . ?
O5 Cr2 K3 O9 -145.8(3) . . . . ?
O10 Cr2 K3 O9 89.0(2) . . . . ?
O7 Cr2 K3 O9 38.5(4) . . . . ?
K2 Cr2 K3 O9 -122.2(2) . . . . ?
O8 Cr2 K3 O15 70.3(3) . . . . ?
O6 Cr2 K3 O15 -30.3(3) . . . . ?
O5 Cr2 K3 O15 3.3(3) . . . . ?
O10 Cr2 K3 O15 -121.9(3) . . . . ?
O9 Cr2 K3 O15 149.1(3) . . . . ?
O7 Cr2 K3 O15 -172.4(4) . . . . ?
K2 Cr2 K3 O15 27.0(2) . . . . ?
O8 Cr2 K3 C2X -40(4) . . . . ?
O6 Cr2 K3 C2X -140(4) . . . . ?
O5 Cr2 K3 C2X -107(4) . . . . ?
O10 Cr2 K3 C2X 128(4) . . . . ?
O9 Cr2 K3 C2X 39(4) . . . . ?
O7 Cr2 K3 C2X 77(4) . . . . ?
K2 Cr2 K3 C2X -83(4) . . . . ?
O8 Cr2 K3 Cr1 -123.73(19) . . . . ?
O6 Cr2 K3 Cr1 135.6(2) . . . . ?
O5 Cr2 K3 Cr1 169.3(3) . . . . ?
O10 Cr2 K3 Cr1 44.00(16) . . . . ?
O9 Cr2 K3 Cr1 -44.95(19) . . . . ?
O7 Cr2 K3 Cr1 -6.5(3) . . . . ?
K2 Cr2 K3 Cr1 -167.10(8) . . . . ?
O8 Cr2 K3 K3 87.8(2) . . . 2_576 ?
O6 Cr2 K3 K3 -12.8(3) . . . 2_576 ?
O5 Cr2 K3 K3 20.8(3) . . . 2_576 ?
O10 Cr2 K3 K3 -104.4(2) . . . 2_576 ?
O9 Cr2 K3 K3 166.6(3) . . . 2_576 ?
O7 Cr2 K3 K3 -154.9(3) . . . 2_576 ?
K2 Cr2 K3 K3 44.4(2) . . . 2_576 ?
O1 K3 O15 C105 167.8(8) . . . . ?
O5 K3 O15 C105 -75.2(8) . . . . ?
O18 K3 O15 C105 -150.5(8) . . . . ?
O16 K3 O15 C105 30.2(8) . . . . ?
O15 K3 O15 C105 118.6(9) 2_576 . . . ?
O9 K3 O15 C105 -50.7(9) . . . . ?
C2X K3 O15 C105 55.2(16) . . . . ?
Cr1 K3 O15 C105 -109.8(9) . . . . ?
Cr2 K3 O15 C105 -77.0(8) . . . . ?
K3 K3 O15 C105 118.6(9) 2_576 . . . ?
O1 K3 O15 C108 -77.3(8) . . . . ?
O5 K3 O15 C108 39.7(7) . . . . ?
O18 K3 O15 C108 -35.6(7) . . . . ?
O16 K3 O15 C108 145.2(7) . . . . ?
O15 K3 O15 C108 -126.4(8) 2_576 . . . ?
O9 K3 O15 C108 64.2(8) . . . . ?
C2X K3 O15 C108 170.1(15) . . . . ?
Cr1 K3 O15 C108 5.1(11) . . . . ?
Cr2 K3 O15 C108 38.0(7) . . . . ?
K3 K3 O15 C108 -126.4(8) 2_576 . . . ?
O1 K3 O15 K3 49.2(6) . . . 2_576 ?
O5 K3 O15 K3 166.1(3) . . . 2_576 ?
O18 K3 O15 K3 90.8(4) . . . 2_576 ?
O16 K3 O15 K3 -88.4(3) . . . 2_576 ?
O15 K3 O15 K3 0.0 2_576 . . 2_576 ?
O9 K3 O15 K3 -169.4(2) . . . 2_576 ?
C2X K3 O15 K3 -63.4(14) . . . 2_576 ?
Cr1 K3 O15 K3 131.5(4) . . . 2_576 ?
Cr2 K3 O15 K3 164.38(19) . . . 2_576 ?
C108 O15 C105 C106 12.1(16) . . . . ?
K3 O15 C105 C106 -124.5(10) 2_576 . . . ?
K3 O15 C105 C106 122.6(9) . . . . ?
O15 C105 C106 C107 -1.5(15) . . . . ?
C105 C106 C107 C108 -9.1(13) . . . . ?
C105 O15 C108 C107 -18.2(15) . . . . ?
K3 O15 C108 C107 114.4(9) 2_576 . . . ?
K3 O15 C108 C107 -130.6(8) . . . . ?
C106 C107 C108 O15 16.6(13) . . . . ?
O1 K3 O16 C112 -133.8(10) . . . . ?
O5 K3 O16 C112 109.8(11) . . . . ?
O15 K3 O16 C112 -49.4(11) 2_576 . . . ?
O9 K3 O16 C112 167.3(11) . . . . ?
O15 K3 O16 C112 26.6(11) . . . . ?
C2X K3 O16 C112 -59(8) . . . . ?
Cr1 K3 O16 C112 -166.4(10) . . . . ?
Cr2 K3 O16 C112 142.3(10) . . . . ?
K3 K3 O16 C112 -9.5(11) 2_576 . . . ?
O1 K3 O16 C2X -75(8) . . . . ?
O5 K3 O16 C2X 168(8) . . . . ?
O15 K3 O16 C2X 9(8) 2_576 . . . ?
O9 K3 O16 C2X -134(8) . . . . ?
O15 K3 O16 C2X 85(8) . . . . ?
Cr1 K3 O16 C2X -108(8) . . . . ?
Cr2 K3 O16 C2X -159(8) . . . . ?
K3 K3 O16 C2X 49(8) 2_576 . . . ?
O1 K3 O16 C109 45.4(9) . . . . ?
O5 K3 O16 C109 -71.0(9) . . . . ?
O15 K3 O16 C109 129.7(9) 2_576 . . . ?
O9 K3 O16 C109 -13.5(8) . . . . ?
O15 K3 O16 C109 -154.2(9) . . . . ?
C2X K3 O16 C109 121(7) . . . . ?
Cr1 K3 O16 C109 12.8(9) . . . . ?
Cr2 K3 O16 C109 -38.6(9) . . . . ?
K3 K3 O16 C109 169.7(8) 2_576 . . . ?
C112 O16 C109 C110 27.2(15) . . . . ?
C2X O16 C109 C110 -34(8) . . . . ?
K3 O16 C109 C110 -152.1(10) . . . . ?
O16 C109 C110 C111 -9.8(19) . . . . ?
O16 C109 C110 C1X 24(11) . . . . ?
C1X C110 C111 C112 -102(3) . . . . ?
C109 C110 C111 C112 -10(2) . . . . ?
C2X O16 C112 C111 66(3) . . . . ?
C109 O16 C112 C111 -33.8(17) . . . . ?
K3 O16 C112 C111 145.4(12) . . . . ?
C110 C111 C112 O16 26(2) . . . . ?
C111 C110 C1X C2X 92(15) . . . . ?
C109 C110 C1X C2X -6(17) . . . . ?
C112 O16 C2X C1X -71(12) . . . . ?
C109 O16 C2X C1X 31(14) . . . . ?
K3 O16 C2X C1X 162(12) . . . . ?
C112 O16 C2X K3 127.3(12) . . . . ?
C109 O16 C2X K3 -131(4) . . . . ?
C110 C1X C2X O16 -15(19) . . . . ?
C110 C1X C2X K3 18(35) . . . . ?
O1 K3 C2X O16 111(7) . . . . ?
O5 K3 C2X O16 -15(9) . . . . ?
O18 K3 C2X O16 -178.9(8) . . . . ?
O15 K3 C2X O16 -170(8) 2_576 . . . ?
O9 K3 C2X O16 46(7) . . . . ?
O15 K3 C2X O16 -95(7) . . . . ?
Cr1 K3 C2X O16 79(7) . . . . ?
Cr2 K3 C2X O16 26(9) . . . . ?
K3 K3 C2X O16 -128(8) 2_576 . . . ?
O1 K3 C2X C1X 70(26) . . . . ?
O5 K3 C2X C1X -56(27) . . . . ?
O18 K3 C2X C1X 140(23) . . . . ?
O16 K3 C2X C1X -41(23) . . . . ?
O15 K3 C2X C1X 149(27) 2_576 . . . ?
O9 K3 C2X C1X 5(26) . . . . ?
O15 K3 C2X C1X -136(26) . . . . ?
Cr1 K3 C2X C1X 39(26) . . . . ?
Cr2 K3 C2X C1X -15(27) . . . . ?
K3 K3 C2X C1X -169(26) 2_576 . . . ?
C116 O17 C113 C114 -42(4) . . . . ?
O17 C113 C114 C115 22(4) . . . . ?
C113 C114 C115 C116 3(5) . . . . ?
C113 O17 C116 C115 44(4) . . . . ?
C114 C115 C116 O17 -27(5) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.332 0.533 0.218 299 99 ' '
2 0.668 0.467 0.782 299 99 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         3.439
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.159

data_4
_database_code_depnum_ccdc_archive 'CCDC 697238'

_chemical_name_common            
'Chromium (calix(4)arene-H) acetonitrile adduct dimer'
_chemical_melting_point          ?
_chemical_formula_structural     
'[Cr(calix[4]arene-H)(NCMe)]2.4(Me2CO).0.5(H2O)'
_chemical_formula_moiety         'C92 H112 Cr2 N2 O8, 4(C3 H6 O), 0.5(H2 O)'
_chemical_formula_sum            'C104 H137 Cr2 N2 O12.50'
_chemical_formula_weight         1719.16

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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  ?
_symmetry_Int_Tables_number      61

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.5322(9)
_cell_length_b                   18.5174(6)
_cell_length_c                   24.3085(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9692.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       fragment
_exptl_crystal_colour            blue-grey
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3692
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_T_max  1.014
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      140(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice \f and \w scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            60445
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         20.25
_reflns_number_total             4658
_reflns_number_gt                3180
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0955P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4658
_refine_ls_number_parameters     611
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1502
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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 0.54042(4) 0.43692(4) 0.51365(3) 0.0303(3) Uani 1 1 d . . .
O1 O 0.50291(14) 0.48598(15) 0.44741(13) 0.0282(9) Uani 1 1 d . . .
C11 C 0.5122(2) 0.4612(2) 0.3945(2) 0.0286(13) Uani 1 1 d . . .
C12 C 0.5656(2) 0.4813(2) 0.3657(2) 0.0303(13) Uani 1 1 d . A .
C13 C 0.5759(3) 0.4503(3) 0.3144(2) 0.0362(14) Uani 1 1 d . . .
H13 H 0.6113 0.4640 0.2951 0.043 Uiso 1 1 calc R . .
C14 C 0.5370(3) 0.4009(3) 0.2908(2) 0.0392(15) Uani 1 1 d . A .
C141 C 0.5500(3) 0.3674(3) 0.2345(2) 0.0482(16) Uani 1 1 d . . .
C142 C 0.5025(9) 0.2969(7) 0.2228(6) 0.055(4) Uani 0.510(15) 1 d P A 1
H14A H 0.5070 0.2623 0.2519 0.083 Uiso 0.510(15) 1 calc PR A 1
H14B H 0.5131 0.2748 0.1883 0.083 Uiso 0.510(15) 1 calc PR A 1
H14C H 0.4603 0.3135 0.2215 0.083 Uiso 0.510(15) 1 calc PR A 1
C143 C 0.5426(9) 0.4169(8) 0.1919(6) 0.047(5) Uani 0.510(15) 1 d P A 1
H14D H 0.5512 0.3936 0.1574 0.070 Uiso 0.510(15) 1 calc PR A 1
H14E H 0.5708 0.4564 0.1970 0.070 Uiso 0.510(15) 1 calc PR A 1
H14F H 0.5007 0.4346 0.1918 0.070 Uiso 0.510(15) 1 calc PR A 1
C144 C 0.6132(6) 0.3285(7) 0.2348(5) 0.053(5) Uani 0.510(15) 1 d P A 1
H14G H 0.6148 0.2955 0.2652 0.080 Uiso 0.510(15) 1 calc PR A 1
H14H H 0.6459 0.3635 0.2383 0.080 Uiso 0.510(15) 1 calc PR A 1
H14I H 0.6183 0.3024 0.2010 0.080 Uiso 0.510(15) 1 calc PR A 1
C145 C 0.6145(7) 0.4001(9) 0.2096(6) 0.078(7) Uani 0.490(15) 1 d P A 2
H14J H 0.6122 0.4518 0.2088 0.117 Uiso 0.490(15) 1 calc PR A 2
H14K H 0.6206 0.3822 0.1729 0.117 Uiso 0.490(15) 1 calc PR A 2
H14L H 0.6487 0.3854 0.2323 0.117 Uiso 0.490(15) 1 calc PR A 2
C146 C 0.5023(11) 0.3999(10) 0.1950(7) 0.066(6) Uani 0.490(15) 1 d P A 2
H14M H 0.5037 0.4516 0.1973 0.099 Uiso 0.490(15) 1 calc PR A 2
H14N H 0.4615 0.3833 0.2047 0.099 Uiso 0.490(15) 1 calc PR A 2
H14O H 0.5117 0.3851 0.1581 0.099 Uiso 0.490(15) 1 calc PR A 2
C147 C 0.5534(12) 0.2923(9) 0.2356(7) 0.086(7) Uani 0.490(15) 1 d P A 2
H14P H 0.5843 0.2775 0.2617 0.129 Uiso 0.490(15) 1 calc PR A 2
H14Q H 0.5644 0.2748 0.1997 0.129 Uiso 0.490(15) 1 calc PR A 2
H14R H 0.5138 0.2728 0.2460 0.129 Uiso 0.490(15) 1 calc PR A 2
C15 C 0.4835(3) 0.3827(2) 0.3209(2) 0.0351(14) Uani 1 1 d . . .
H15 H 0.4555 0.3502 0.3056 0.042 Uiso 1 1 calc R A .
C16 C 0.4708(2) 0.4115(2) 0.3723(2) 0.0270(13) Uani 1 1 d . A .
C17 C 0.4150(2) 0.3824(2) 0.4023(2) 0.0319(14) Uani 1 1 d . . .
H17A H 0.3825 0.3716 0.3760 0.038 Uiso 1 1 calc R A .
H17B H 0.3995 0.4190 0.4273 0.038 Uiso 1 1 calc R . .
O2 O 0.45741(16) 0.38199(18) 0.51605(13) 0.0301(9) Uani 1 1 d . A .
C21 C 0.4523(2) 0.3166(2) 0.4884(2) 0.0272(13) Uani 1 1 d . . .
C22 C 0.4301(2) 0.3144(2) 0.4349(2) 0.0288(13) Uani 1 1 d . A .
C23 C 0.4271(2) 0.2473(3) 0.4098(2) 0.0383(14) Uani 1 1 d . . .
H23 H 0.4115 0.2446 0.3742 0.046 Uiso 1 1 calc R A .
C24 C 0.4462(2) 0.1844(3) 0.4350(2) 0.0342(14) Uani 1 1 d . A .
C241 C 0.4429(3) 0.1121(3) 0.4043(2) 0.0450(16) Uani 1 1 d . . .
C242 C 0.4712(3) 0.0499(3) 0.4358(3) 0.0653(19) Uani 1 1 d . A .
H24A H 0.4509 0.0453 0.4708 0.098 Uiso 1 1 calc R . .
H24B H 0.5147 0.0588 0.4414 0.098 Uiso 1 1 calc R . .
H24C H 0.4660 0.0060 0.4152 0.098 Uiso 1 1 calc R . .
C243 C 0.3741(3) 0.0951(3) 0.3945(3) 0.073(2) Uani 1 1 d . A .
H24D H 0.3552 0.1341 0.3746 0.110 Uiso 1 1 calc R . .
H24E H 0.3535 0.0893 0.4293 0.110 Uiso 1 1 calc R . .
H24F H 0.3705 0.0513 0.3737 0.110 Uiso 1 1 calc R . .
C244 C 0.4757(4) 0.1184(3) 0.3490(3) 0.087(3) Uani 1 1 d . A .
H24G H 0.4581 0.1577 0.3285 0.131 Uiso 1 1 calc R . .
H24H H 0.4705 0.0743 0.3288 0.131 Uiso 1 1 calc R . .
H24I H 0.5191 0.1272 0.3549 0.131 Uiso 1 1 calc R . .
C25 C 0.4697(2) 0.1899(3) 0.4874(2) 0.0341(14) Uani 1 1 d . . .
H25 H 0.4839 0.1483 0.5047 0.041 Uiso 1 1 calc R A .
C26 C 0.4733(2) 0.2550(3) 0.5157(2) 0.0298(13) Uani 1 1 d . A .
C27 C 0.5028(2) 0.2585(2) 0.5725(2) 0.0342(14) Uani 1 1 d . . .
H27A H 0.4861 0.2999 0.5920 0.041 Uiso 1 1 calc R A .
H27B H 0.4914 0.2155 0.5929 0.041 Uiso 1 1 calc R . .
O3 O 0.56785(15) 0.39222(16) 0.57889(13) 0.0294(9) Uani 1 1 d . A .
C31 C 0.6017(2) 0.3318(3) 0.57309(19) 0.0289(13) Uani 1 1 d . . .
C32 C 0.5732(2) 0.2644(3) 0.5712(2) 0.0314(13) Uani 1 1 d . A .
C33 C 0.6094(3) 0.2034(3) 0.5624(2) 0.0427(15) Uani 1 1 d . . .
H33 H 0.5900 0.1585 0.5615 0.051 Uiso 1 1 calc R A .
C34 C 0.6733(3) 0.2063(3) 0.5547(3) 0.0509(17) Uani 1 1 d . A .
C34A C 0.7087(10) 0.1344(13) 0.5676(14) 0.017(8) Uiso 0.195(17) 1 d PD A 1
C342 C 0.738(2) 0.115(2) 0.6226(17) 0.082(16) Uiso 0.195(17) 1 d PD A 1
H34A H 0.7627 0.0718 0.6184 0.124 Uiso 0.195(17) 1 calc PR A 1
H34B H 0.7062 0.1065 0.6494 0.124 Uiso 0.195(17) 1 calc PR A 1
H34C H 0.7643 0.1538 0.6346 0.124 Uiso 0.195(17) 1 calc PR A 1
C343 C 0.7695(11) 0.1461(17) 0.5371(13) 0.021(9) Uiso 0.195(17) 1 d PD A 1
H34D H 0.7907 0.1007 0.5330 0.032 Uiso 0.195(17) 1 calc PR A 1
H34E H 0.7952 0.1789 0.5575 0.032 Uiso 0.195(17) 1 calc PR A 1
H34F H 0.7611 0.1660 0.5014 0.032 Uiso 0.195(17) 1 calc PR A 1
C344 C 0.6701(15) 0.0712(15) 0.5488(18) 0.058(12) Uiso 0.195(17) 1 d PD A 1
H34G H 0.6968 0.0309 0.5410 0.087 Uiso 0.195(17) 1 calc PR A 1
H34H H 0.6477 0.0842 0.5162 0.087 Uiso 0.195(17) 1 calc PR A 1
H34I H 0.6413 0.0581 0.5772 0.087 Uiso 0.195(17) 1 calc PR A 1
C34B C 0.7115(3) 0.1388(3) 0.5382(4) 0.042(2) Uiso 0.805(17) 1 d PD A 2
C345 C 0.7277(6) 0.1029(5) 0.5921(5) 0.111(5) Uani 0.805(17) 1 d PD A 2
H34J H 0.6903 0.0884 0.6105 0.166 Uiso 0.805(17) 1 calc PR A 2
H34K H 0.7502 0.1362 0.6148 0.166 Uiso 0.805(17) 1 calc PR A 2
H34L H 0.7530 0.0611 0.5852 0.166 Uiso 0.805(17) 1 calc PR A 2
C346 C 0.6757(4) 0.0862(5) 0.5035(6) 0.098(5) Uani 0.805(17) 1 d PD A 2
H34M H 0.6658 0.1081 0.4688 0.148 Uiso 0.805(17) 1 calc PR A 2
H34N H 0.6380 0.0731 0.5221 0.148 Uiso 0.805(17) 1 calc PR A 2
H34O H 0.7004 0.0438 0.4974 0.148 Uiso 0.805(17) 1 calc PR A 2
C347 C 0.7697(5) 0.1555(5) 0.5062(6) 0.096(4) Uani 0.805(17) 1 d PD A 2
H34P H 0.7587 0.1769 0.4716 0.144 Uiso 0.805(17) 1 calc PR A 2
H34Q H 0.7924 0.1117 0.4999 0.144 Uiso 0.805(17) 1 calc PR A 2
H34R H 0.7949 0.1886 0.5268 0.144 Uiso 0.805(17) 1 calc PR A 2
C35 C 0.7001(3) 0.2745(3) 0.5575(2) 0.0472(16) Uani 1 1 d . . .
H35 H 0.7429 0.2783 0.5534 0.057 Uiso 1 1 calc R A .
C36 C 0.6664(3) 0.3368(2) 0.5659(2) 0.0348(14) Uani 1 1 d . A .
C37 C 0.6977(2) 0.4099(2) 0.5603(2) 0.0360(14) Uani 1 1 d . . .
H37A H 0.6733 0.4458 0.5797 0.043 Uiso 1 1 calc R A .
H37B H 0.7383 0.4079 0.5775 0.043 Uiso 1 1 calc R . .
O4 O 0.61106(15) 0.50117(15) 0.50452(13) 0.0304(8) Uani 1 1 d . A .
C41 C 0.6608(2) 0.4766(2) 0.4755(2) 0.0299(13) Uani 1 1 d . . .
C42 C 0.7052(2) 0.4334(2) 0.5008(2) 0.0313(13) Uani 1 1 d . A .
C43 C 0.7548(3) 0.4083(3) 0.4707(3) 0.0442(15) Uani 1 1 d . . .
H43 H 0.7844 0.3797 0.4881 0.053 Uiso 1 1 calc R A .
C44 C 0.7624(3) 0.4241(3) 0.4152(3) 0.0535(17) Uani 1 1 d . A .
C44A C 0.8180(4) 0.3939(8) 0.3843(4) 0.068(3) Uani 0.839(12) 1 d PD A 1
C442 C 0.8759(4) 0.4308(6) 0.4059(4) 0.099(4) Uani 0.839(12) 1 d PD A 1
H44A H 0.8779 0.4254 0.4451 0.148 Uiso 0.839(12) 1 calc PR A 1
H44B H 0.8746 0.4812 0.3967 0.148 Uiso 0.839(12) 1 calc PR A 1
H44C H 0.9119 0.4092 0.3895 0.148 Uiso 0.839(12) 1 calc PR A 1
C443 C 0.8119(5) 0.4042(8) 0.3222(3) 0.091(4) Uani 0.839(12) 1 d PD A 1
H44D H 0.7741 0.3821 0.3096 0.137 Uiso 0.839(12) 1 calc PR A 1
H44E H 0.8466 0.3820 0.3041 0.137 Uiso 0.839(12) 1 calc PR A 1
H44F H 0.8111 0.4548 0.3138 0.137 Uiso 0.839(12) 1 calc PR A 1
C444 C 0.8297(5) 0.3115(6) 0.3953(5) 0.115(4) Uani 0.839(12) 1 d PD A 1
H44G H 0.8345 0.3035 0.4341 0.172 Uiso 0.839(12) 1 calc PR A 1
H44H H 0.8668 0.2966 0.3765 0.172 Uiso 0.839(12) 1 calc PR A 1
H44I H 0.7951 0.2840 0.3819 0.172 Uiso 0.839(12) 1 calc PR A 1
C44B C 0.824(3) 0.422(2) 0.372(3) 0.09(3) Uiso 0.161(12) 1 d PD A 2
C445 C 0.856(2) 0.365(3) 0.4076(19) 0.065(15) Uiso 0.161(12) 1 d PD A 2
H44J H 0.8914 0.3458 0.3883 0.097 Uiso 0.161(12) 1 calc PR A 2
H44K H 0.8275 0.3264 0.4155 0.097 Uiso 0.161(12) 1 calc PR A 2
H44L H 0.8696 0.3865 0.4414 0.097 Uiso 0.161(12) 1 calc PR A 2
C446 C 0.803(4) 0.364(4) 0.331(3) 0.14(4) Uiso 0.161(12) 1 d PD A 2
H44M H 0.7713 0.3836 0.3073 0.211 Uiso 0.161(12) 1 calc PR A 2
H44N H 0.7858 0.3233 0.3508 0.211 Uiso 0.161(12) 1 calc PR A 2
H44O H 0.8373 0.3480 0.3093 0.211 Uiso 0.161(12) 1 calc PR A 2
C447 C 0.8576(17) 0.4936(19) 0.3690(17) 0.061(14) Uiso 0.161(12) 1 d PD A 2
H44P H 0.8324 0.5277 0.3493 0.092 Uiso 0.161(12) 1 calc PR A 2
H44Q H 0.8964 0.4874 0.3501 0.092 Uiso 0.161(12) 1 calc PR A 2
H44R H 0.8652 0.5112 0.4055 0.092 Uiso 0.161(12) 1 calc PR A 2
C45 C 0.7170(3) 0.4660(3) 0.3911(2) 0.0459(15) Uani 1 1 d . . .
H45 H 0.7209 0.4772 0.3539 0.055 Uiso 1 1 calc R A .
C46 C 0.6659(2) 0.4923(2) 0.4194(2) 0.0330(13) Uani 1 1 d . A .
C47 C 0.6150(2) 0.5314(3) 0.3888(2) 0.0389(14) Uani 1 1 d . . .
H47A H 0.6333 0.5587 0.3588 0.047 Uiso 1 1 calc R A .
H47B H 0.5954 0.5656 0.4136 0.047 Uiso 1 1 calc R . .
N1 N 0.57496(18) 0.3601(2) 0.46200(17) 0.0209(10) Uani 1 1 d . . .
C51 C 0.6005(4) 0.3204(4) 0.4380(3) 0.066(2) Uani 1 1 d . . .
C52 C 0.6234(3) 0.2703(3) 0.4018(2) 0.0517(16) Uani 1 1 d . . .
H52A H 0.6453 0.2335 0.4217 0.078 Uiso 1 1 calc R . .
H52B H 0.6512 0.2934 0.3765 0.078 Uiso 1 1 calc R . .
H52C H 0.5896 0.2488 0.3818 0.078 Uiso 1 1 calc R . .
O6 O 0.8705(4) 0.8771(4) 0.7766(3) 0.155(3) Uani 1 1 d . . .
C61 C 0.8907(6) 0.9111(6) 0.7368(4) 0.106(3) Uani 1 1 d . . .
C62 C 0.9509(5) 0.9087(4) 0.7148(3) 0.105(3) Uani 1 1 d . . .
H62A H 0.9491 0.8914 0.6776 0.158 Uiso 1 1 calc R . .
H62B H 0.9762 0.8768 0.7364 0.158 Uiso 1 1 calc R . .
H62C H 0.9686 0.9563 0.7152 0.158 Uiso 1 1 calc R . .
C63 C 0.8490(6) 0.9657(7) 0.7080(5) 0.172(5) Uani 1 1 d . . .
H63A H 0.8064 0.9561 0.7172 0.259 Uiso 1 1 calc R . .
H63B H 0.8544 0.9617 0.6689 0.259 Uiso 1 1 calc R . .
H63C H 0.8599 1.0135 0.7197 0.259 Uiso 1 1 calc R . .
O7 O 0.8563(4) 0.2355(4) 0.7180(3) 0.157(3) Uani 1 1 d . . .
C71 C 0.8162(7) 0.2784(6) 0.7319(4) 0.126(4) Uani 1 1 d . . .
C72 C 0.8291(8) 0.3414(7) 0.7681(5) 0.250(9) Uani 1 1 d . . .
H72A H 0.8251 0.3852 0.7473 0.375 Uiso 1 1 calc R . .
H72B H 0.8705 0.3378 0.7825 0.375 Uiso 1 1 calc R . .
H72C H 0.7999 0.3419 0.7980 0.375 Uiso 1 1 calc R . .
C73 C 0.7498(7) 0.2723(8) 0.7105(6) 0.197(6) Uani 1 1 d . . .
H73A H 0.7495 0.2436 0.6776 0.296 Uiso 1 1 calc R . .
H73B H 0.7341 0.3197 0.7024 0.296 Uiso 1 1 calc R . .
H73C H 0.7242 0.2499 0.7379 0.296 Uiso 1 1 calc R . .
O8 O 0.7810(9) 0.8667(9) 0.8597(7) 0.082(5) Uiso 0.25 1 d P . .
H2 H 0.432(2) 0.416(3) 0.508(2) 0.041(17) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0352(6) 0.0212(5) 0.0345(5) 0.0011(4) 0.0001(4) 0.0016(4)
O1 0.032(2) 0.0201(18) 0.033(2) -0.0001(15) 0.0026(17) -0.0018(14)
C11 0.038(4) 0.019(3) 0.029(4) -0.001(2) -0.004(3) 0.015(3)
C12 0.036(4) 0.026(3) 0.029(4) 0.009(3) 0.001(3) 0.008(3)
C13 0.041(4) 0.039(3) 0.029(4) 0.006(3) 0.001(3) 0.005(3)
C14 0.046(4) 0.044(4) 0.028(4) 0.000(3) -0.004(3) 0.020(3)
C141 0.051(5) 0.059(5) 0.035(4) -0.012(3) 0.000(3) 0.007(3)
C142 0.075(11) 0.052(9) 0.039(8) -0.017(6) 0.006(9) -0.001(8)
C143 0.069(15) 0.043(10) 0.028(8) 0.005(7) -0.004(9) 0.005(8)
C144 0.053(10) 0.062(11) 0.045(8) -0.013(7) -0.005(7) 0.020(8)
C145 0.087(14) 0.096(14) 0.052(10) -0.036(9) 0.026(9) -0.031(10)
C146 0.107(18) 0.061(11) 0.031(9) -0.014(7) -0.016(12) -0.005(12)
C147 0.12(2) 0.067(13) 0.072(13) -0.019(9) 0.029(13) 0.006(13)
C15 0.041(4) 0.030(3) 0.034(4) -0.001(3) -0.012(3) 0.009(3)
C16 0.028(3) 0.020(3) 0.033(3) 0.000(3) -0.005(3) 0.010(2)
C17 0.039(4) 0.026(3) 0.031(3) -0.006(2) -0.009(3) 0.004(2)
O2 0.036(2) 0.018(2) 0.037(2) 0.0002(17) -0.0010(18) 0.0052(17)
C21 0.027(3) 0.018(3) 0.036(4) -0.002(3) 0.007(3) 0.000(2)
C22 0.025(3) 0.025(3) 0.036(4) -0.001(3) -0.002(3) 0.003(2)
C23 0.049(4) 0.026(4) 0.040(4) -0.005(3) -0.004(3) 0.004(3)
C24 0.035(4) 0.027(3) 0.040(4) -0.003(3) 0.004(3) 0.004(2)
C241 0.057(4) 0.029(4) 0.048(4) -0.006(3) 0.005(3) 0.005(3)
C242 0.090(5) 0.029(4) 0.077(5) -0.005(3) -0.007(4) 0.006(3)
C243 0.092(6) 0.042(4) 0.085(5) -0.020(3) -0.019(4) 0.004(4)
C244 0.151(8) 0.043(4) 0.068(5) -0.008(3) 0.039(5) 0.016(4)
C25 0.035(3) 0.022(3) 0.045(4) 0.006(3) 0.006(3) 0.001(2)
C26 0.026(3) 0.025(3) 0.039(3) 0.005(3) 0.002(3) -0.002(2)
C27 0.042(4) 0.023(3) 0.037(4) 0.009(2) -0.005(3) -0.002(2)
O3 0.035(2) 0.0198(19) 0.034(2) -0.0005(15) 0.0024(17) 0.0071(17)
C31 0.038(4) 0.023(3) 0.026(3) 0.001(2) -0.008(3) 0.001(3)
C32 0.034(4) 0.023(3) 0.038(4) 0.005(2) -0.003(3) 0.004(3)
C33 0.052(5) 0.018(3) 0.059(4) 0.003(3) -0.017(3) 0.000(3)
C34 0.043(4) 0.026(4) 0.084(5) -0.004(3) -0.010(4) 0.010(3)
C345 0.166(12) 0.088(8) 0.078(9) -0.008(7) -0.033(8) 0.102(8)
C346 0.079(7) 0.050(6) 0.166(14) -0.061(7) -0.044(8) 0.028(5)
C347 0.137(11) 0.049(6) 0.102(11) -0.010(7) 0.021(8) 0.030(6)
C35 0.030(3) 0.025(4) 0.087(5) -0.007(3) -0.008(3) 0.004(3)
C36 0.039(4) 0.023(3) 0.043(4) -0.004(2) -0.010(3) 0.004(3)
C37 0.026(3) 0.028(3) 0.054(4) -0.014(3) -0.009(3) 0.001(2)
O4 0.031(2) 0.0270(19) 0.033(2) -0.0031(15) 0.0059(19) 0.0024(15)
C41 0.029(3) 0.020(3) 0.041(4) -0.009(3) -0.004(3) -0.005(3)
C42 0.030(3) 0.026(3) 0.038(4) -0.013(3) 0.000(3) -0.005(3)
C43 0.036(4) 0.048(4) 0.048(4) -0.015(3) -0.008(3) 0.006(3)
C44 0.027(4) 0.082(5) 0.051(5) -0.025(4) 0.000(3) 0.003(3)
C44A 0.029(6) 0.131(9) 0.044(7) -0.023(7) 0.006(5) 0.005(7)
C442 0.045(6) 0.162(11) 0.089(8) -0.034(7) 0.034(5) -0.011(6)
C443 0.067(7) 0.162(13) 0.046(7) -0.029(7) 0.017(5) 0.053(8)
C444 0.096(9) 0.095(9) 0.153(11) -0.034(7) 0.036(7) 0.042(7)
C45 0.036(4) 0.067(4) 0.035(4) -0.014(3) 0.007(3) -0.005(3)
C46 0.035(4) 0.027(3) 0.038(4) -0.004(3) -0.001(3) -0.007(3)
C47 0.049(4) 0.035(3) 0.032(3) 0.001(3) 0.013(3) -0.009(3)
N1 0.021(2) 0.014(2) 0.027(3) 0.002(2) 0.003(2) 0.0064(19)
C51 0.084(6) 0.055(5) 0.061(5) 0.002(4) -0.001(4) 0.011(4)
C52 0.055(4) 0.035(3) 0.065(4) -0.011(3) 0.011(3) 0.010(3)
O6 0.188(8) 0.167(6) 0.110(6) 0.014(5) 0.038(5) -0.058(5)
C61 0.121(9) 0.126(8) 0.070(7) -0.019(6) -0.013(7) -0.026(7)
C62 0.140(9) 0.108(7) 0.068(6) 0.001(5) 0.009(6) -0.049(6)
C63 0.159(11) 0.242(14) 0.116(10) -0.045(9) -0.018(8) -0.017(11)
O7 0.170(8) 0.158(7) 0.143(7) 0.012(5) 0.066(6) 0.026(6)
C71 0.169(13) 0.116(9) 0.094(8) 0.015(6) 0.060(8) -0.012(8)
C72 0.38(2) 0.191(12) 0.175(13) -0.118(11) 0.070(13) -0.118(14)
C73 0.135(11) 0.237(16) 0.219(16) -0.017(11) 0.004(11) -0.011(10)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O3 1.884(3) . ?
Cr1 O4 1.944(3) . ?
Cr1 O1 1.951(3) 5_666 ?
Cr1 O1 2.018(3) . ?
Cr1 N1 2.038(4) . ?
Cr1 O2 2.057(3) . ?
O1 C11 1.381(6) . ?
O1 Cr1 1.951(3) 5_666 ?
C11 C16 1.390(6) . ?
C11 C12 1.395(7) . ?
C12 C13 1.389(7) . ?
C12 C47 1.520(7) . ?
C13 C14 1.367(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.405(7) . ?
C14 C141 1.529(7) . ?
C141 C143 1.391(16) . ?
C141 C147 1.394(16) . ?
C141 C146 1.529(19) . ?
C141 C144 1.540(12) . ?
C141 C145 1.632(14) . ?
C141 C142 1.682(15) . ?
C142 H14A 0.9600 . ?
C142 H14B 0.9600 . ?
C142 H14C 0.9600 . ?
C143 H14D 0.9600 . ?
C143 H14E 0.9600 . ?
C143 H14F 0.9600 . ?
C144 H14G 0.9600 . ?
C144 H14H 0.9600 . ?
C144 H14I 0.9600 . ?
C145 H14J 0.9600 . ?
C145 H14K 0.9600 . ?
C145 H14L 0.9600 . ?
C146 H14M 0.9600 . ?
C146 H14N 0.9600 . ?
C146 H14O 0.9600 . ?
C147 H14P 0.9600 . ?
C147 H14Q 0.9600 . ?
C147 H14R 0.9600 . ?
C15 C16 1.385(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.506(7) . ?
C17 C22 1.521(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O2 C21 1.390(6) . ?
O2 H2 0.86(5) . ?
C21 C22 1.388(7) . ?
C21 C26 1.393(7) . ?
C22 C23 1.385(6) . ?
C23 C24 1.380(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(7) . ?
C24 C241 1.533(7) . ?
C241 C242 1.513(7) . ?
C241 C244 1.522(8) . ?
C241 C243 1.533(8) . ?
C242 H24A 0.9600 . ?
C242 H24B 0.9600 . ?
C242 H24C 0.9600 . ?
C243 H24D 0.9600 . ?
C243 H24E 0.9600 . ?
C243 H24F 0.9600 . ?
C244 H24G 0.9600 . ?
C244 H24H 0.9600 . ?
C244 H24I 0.9600 . ?
C25 C26 1.389(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.521(7) . ?
C27 C32 1.519(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
O3 C31 1.342(5) . ?
C31 C32 1.392(6) . ?
C31 C36 1.408(7) . ?
C32 C33 1.390(7) . ?
C33 C34 1.389(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.390(7) . ?
C34 C34B 1.550(9) . ?
C34 C34A 1.57(3) . ?
C34A C344 1.507(19) . ?
C34A C343 1.521(19) . ?
C34A C342 1.52(2) . ?
C342 H34A 0.9600 . ?
C342 H34B 0.9600 . ?
C342 H34C 0.9600 . ?
C343 H34D 0.9600 . ?
C343 H34E 0.9600 . ?
C343 H34F 0.9600 . ?
C344 H34G 0.9600 . ?
C344 H34H 0.9600 . ?
C344 H34I 0.9600 . ?
C34B C346 1.501(9) . ?
C34B C347 1.506(11) . ?
C34B C345 1.511(11) . ?
C345 H34J 0.9600 . ?
C345 H34K 0.9600 . ?
C345 H34L 0.9600 . ?
C346 H34M 0.9600 . ?
C346 H34N 0.9600 . ?
C346 H34O 0.9600 . ?
C347 H34P 0.9600 . ?
C347 H34Q 0.9600 . ?
C347 H34R 0.9600 . ?
C35 C36 1.378(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.519(7) . ?
C37 C42 1.518(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
O4 C41 1.360(6) . ?
C41 C42 1.391(7) . ?
C41 C46 1.399(7) . ?
C42 C43 1.376(7) . ?
C43 C44 1.391(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.378(8) . ?
C44 C44A 1.519(11) . ?
C44 C44B 1.69(8) . ?
C44A C442 1.517(11) . ?
C44A C443 1.528(11) . ?
C44A C444 1.569(14) . ?
C442 H44A 0.9600 . ?
C442 H44B 0.9600 . ?
C442 H44C 0.9600 . ?
C443 H44D 0.9600 . ?
C443 H44E 0.9600 . ?
C443 H44F 0.9600 . ?
C444 H44G 0.9600 . ?
C444 H44H 0.9600 . ?
C444 H44I 0.9600 . ?
C44B C447 1.52(2) . ?
C44B C445 1.53(2) . ?
C44B C446 1.54(2) . ?
C445 H44J 0.9600 . ?
C445 H44K 0.9600 . ?
C445 H44L 0.9600 . ?
C446 H44M 0.9600 . ?
C446 H44N 0.9600 . ?
C446 H44O 0.9600 . ?
C447 H44P 0.9600 . ?
C447 H44Q 0.9600 . ?
C447 H44R 0.9600 . ?
C45 C46 1.386(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.510(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
N1 C51 1.087(7) . ?
C51 C52 1.371(9) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O6 C61 1.232(11) . ?
C61 C62 1.403(12) . ?
C61 C63 1.523(14) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
O7 C71 1.221(12) . ?
C71 C72 1.488(13) . ?
C71 C73 1.526(16) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?

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
O3 Cr1 O4 96.88(14) . . ?
O3 Cr1 O1 93.62(13) . 5_666 ?
O4 Cr1 O1 88.96(13) . 5_666 ?
O3 Cr1 O1 174.39(14) . . ?
O4 Cr1 O1 86.93(13) . . ?
O1 Cr1 O1 82.31(14) 5_666 . ?
O3 Cr1 N1 95.60(14) . . ?
O4 Cr1 N1 94.09(14) . . ?
O1 Cr1 N1 169.87(15) 5_666 . ?
O1 Cr1 N1 88.20(14) . . ?
O3 Cr1 O2 91.79(14) . . ?
O4 Cr1 O2 170.29(14) . . ?
O1 Cr1 O2 86.13(13) 5_666 . ?
O1 Cr1 O2 84.11(13) . . ?
N1 Cr1 O2 89.39(14) . . ?
C11 O1 Cr1 139.9(3) . 5_666 ?
C11 O1 Cr1 122.4(3) . . ?
Cr1 O1 Cr1 97.69(14) 5_666 . ?
O1 C11 C16 119.3(5) . . ?
O1 C11 C12 119.9(5) . . ?
C16 C11 C12 120.7(5) . . ?
C13 C12 C11 118.1(5) . . ?
C13 C12 C47 118.1(5) . . ?
C11 C12 C47 123.6(5) . . ?
C14 C13 C12 123.6(5) . . ?
C14 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C13 C14 C15 116.4(5) . . ?
C13 C14 C141 122.4(5) . . ?
C15 C14 C141 121.2(5) . . ?
C147 C141 C146 116.1(12) . . ?
C143 C141 C14 112.3(8) . . ?
C147 C141 C14 113.4(8) . . ?
C146 C141 C14 106.3(8) . . ?
C143 C141 C144 114.3(10) . . ?
C14 C141 C144 110.3(6) . . ?
C147 C141 C145 109.4(11) . . ?
C146 C141 C145 101.1(11) . . ?
C14 C141 C145 109.8(6) . . ?
C143 C141 C142 108.4(9) . . ?
C14 C141 C142 110.8(6) . . ?
C144 C141 C142 100.1(9) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C141 C145 H14J 109.5 . . ?
C141 C145 H14K 109.5 . . ?
H14J C145 H14K 109.5 . . ?
C141 C145 H14L 109.5 . . ?
H14J C145 H14L 109.5 . . ?
H14K C145 H14L 109.5 . . ?
C141 C146 H14M 109.5 . . ?
C141 C146 H14N 109.5 . . ?
H14M C146 H14N 109.5 . . ?
C141 C146 H14O 109.5 . . ?
H14M C146 H14O 109.5 . . ?
H14N C146 H14O 109.5 . . ?
C141 C147 H14P 109.5 . . ?
C141 C147 H14Q 109.5 . . ?
H14P C147 H14Q 109.5 . . ?
C141 C147 H14R 109.5 . . ?
H14P C147 H14R 109.5 . . ?
H14Q C147 H14R 109.5 . . ?
C16 C15 C14 122.5(5) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C11 118.6(5) . . ?
C15 C16 C17 117.2(4) . . ?
C11 C16 C17 124.0(5) . . ?
C16 C17 C22 112.3(4) . . ?
C16 C17 H17A 109.2 . . ?
C22 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C22 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C21 O2 Cr1 119.1(3) . . ?
C21 O2 H2 119(3) . . ?
Cr1 O2 H2 101(3) . . ?
C22 C21 O2 120.3(4) . . ?
C22 C21 C26 122.3(4) . . ?
O2 C21 C26 117.3(5) . . ?
C23 C22 C21 117.1(4) . . ?
C23 C22 C17 120.2(5) . . ?
C21 C22 C17 122.5(4) . . ?
C24 C23 C22 123.3(5) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C25 C24 C23 117.2(5) . . ?
C25 C24 C241 122.3(5) . . ?
C23 C24 C241 120.5(5) . . ?
C242 C241 C244 108.6(5) . . ?
C242 C241 C24 113.6(5) . . ?
C244 C241 C24 110.0(5) . . ?
C242 C241 C243 108.1(5) . . ?
C244 C241 C243 109.2(6) . . ?
C24 C241 C243 107.4(4) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C24 C25 C26 122.9(5) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C21 117.2(5) . . ?
C25 C26 C27 120.6(4) . . ?
C21 C26 C27 122.1(4) . . ?
C32 C27 C26 113.7(4) . . ?
C32 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C32 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C31 O3 Cr1 116.6(3) . . ?
O3 C31 C32 120.8(5) . . ?
O3 C31 C36 119.7(4) . . ?
C32 C31 C36 119.4(4) . . ?
C33 C32 C31 119.1(5) . . ?
C33 C32 C27 120.3(4) . . ?
C31 C32 C27 120.2(4) . . ?
C34 C33 C32 123.0(5) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C33 C34 C35 116.1(5) . . ?
C33 C34 C34B 121.9(5) . . ?
C35 C34 C34B 121.7(6) . . ?
C33 C34 C34A 114.9(8) . . ?
C35 C34 C34A 124.1(9) . . ?
C344 C34A C343 116(2) . . ?
C344 C34A C342 108(3) . . ?
C343 C34A C342 96(2) . . ?
C344 C34A C34 109(2) . . ?
C343 C34A C34 101.5(19) . . ?
C342 C34A C34 126(2) . . ?
C34A C342 H34A 109.5 . . ?
C34A C342 H34B 109.5 . . ?
H34A C342 H34B 109.5 . . ?
C34A C342 H34C 109.5 . . ?
H34A C342 H34C 109.5 . . ?
H34B C342 H34C 109.5 . . ?
C34A C343 H34D 109.5 . . ?
C34A C343 H34E 109.5 . . ?
H34D C343 H34E 109.5 . . ?
C34A C343 H34F 109.5 . . ?
H34D C343 H34F 109.5 . . ?
H34E C343 H34F 109.5 . . ?
C34A C344 H34G 109.5 . . ?
C34A C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C34A C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C346 C34B C347 105.7(9) . . ?
C346 C34B C345 108.7(8) . . ?
C347 C34B C345 110.2(9) . . ?
C346 C34B C34 113.4(6) . . ?
C347 C34B C34 114.2(6) . . ?
C345 C34B C34 104.7(7) . . ?
C34B C345 H34J 109.5 . . ?
C34B C345 H34K 109.5 . . ?
H34J C345 H34K 109.5 . . ?
C34B C345 H34L 109.5 . . ?
H34J C345 H34L 109.5 . . ?
H34K C345 H34L 109.5 . . ?
C34B C346 H34M 109.5 . . ?
C34B C346 H34N 109.5 . . ?
H34M C346 H34N 109.5 . . ?
C34B C346 H34O 109.5 . . ?
H34M C346 H34O 109.5 . . ?
H34N C346 H34O 109.5 . . ?
C34B C347 H34P 109.5 . . ?
C34B C347 H34Q 109.5 . . ?
H34P C347 H34Q 109.5 . . ?
C34B C347 H34R 109.5 . . ?
H34P C347 H34R 109.5 . . ?
H34Q C347 H34R 109.5 . . ?
C36 C35 C34 123.3(5) . . ?
C36 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
C35 C36 C31 119.0(5) . . ?
C35 C36 C37 119.9(5) . . ?
C31 C36 C37 120.6(4) . . ?
C42 C37 C36 112.9(4) . . ?
C42 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C42 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C41 O4 Cr1 118.0(3) . . ?
O4 C41 C42 120.2(5) . . ?
O4 C41 C46 120.0(5) . . ?
C42 C41 C46 119.8(5) . . ?
C43 C42 C41 119.6(5) . . ?
C43 C42 C37 119.5(5) . . ?
C41 C42 C37 120.8(5) . . ?
C42 C43 C44 122.4(5) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C45 C44 C43 116.6(5) . . ?
C45 C44 C44A 123.7(7) . . ?
C43 C44 C44A 119.6(7) . . ?
C45 C44 C44B 107.9(18) . . ?
C43 C44 C44B 133.4(19) . . ?
C442 C44A C44 108.2(7) . . ?
C442 C44A C443 110.8(11) . . ?
C44 C44A C443 112.0(8) . . ?
C442 C44A C444 104.3(9) . . ?
C44 C44A C444 113.7(9) . . ?
C443 C44A C444 107.6(10) . . ?
C44A C442 H44A 109.5 . . ?
C44A C442 H44B 109.5 . . ?
H44A C442 H44B 109.5 . . ?
C44A C442 H44C 109.5 . . ?
H44A C442 H44C 109.5 . . ?
H44B C442 H44C 109.5 . . ?
C44A C443 H44D 109.5 . . ?
C44A C443 H44E 109.5 . . ?
H44D C443 H44E 109.5 . . ?
C44A C443 H44F 109.5 . . ?
H44D C443 H44F 109.5 . . ?
H44E C443 H44F 109.5 . . ?
C44A C444 H44G 109.5 . . ?
C44A C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C44A C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
C447 C44B C445 115(4) . . ?
C447 C44B C446 136(6) . . ?
C445 C44B C446 91(5) . . ?
C447 C44B C44 112(5) . . ?
C445 C44B C44 91(4) . . ?
C446 C44B C44 101(5) . . ?
C44B C445 H44J 109.5 . . ?
C44B C445 H44K 109.5 . . ?
H44J C445 H44K 109.5 . . ?
C44B C445 H44L 109.5 . . ?
H44J C445 H44L 109.5 . . ?
H44K C445 H44L 109.5 . . ?
C44B C446 H44M 109.5 . . ?
C44B C446 H44N 109.5 . . ?
H44M C446 H44N 109.5 . . ?
C44B C446 H44O 109.5 . . ?
H44M C446 H44O 109.5 . . ?
H44N C446 H44O 109.5 . . ?
C44B C447 H44P 109.5 . . ?
C44B C447 H44Q 109.5 . . ?
H44P C447 H44Q 109.5 . . ?
C44B C447 H44R 109.5 . . ?
H44P C447 H44R 109.5 . . ?
H44Q C447 H44R 109.5 . . ?
C44 C45 C46 123.3(5) . . ?
C44 C45 H45 118.3 . . ?
C46 C45 H45 118.3 . . ?
C45 C46 C41 118.3(5) . . ?
C45 C46 C47 120.1(5) . . ?
C41 C46 C47 121.4(5) . . ?
C46 C47 C12 113.4(4) . . ?
C46 C47 H47A 108.9 . . ?
C12 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C12 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C51 N1 Cr1 170.7(5) . . ?
N1 C51 C52 169.7(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O6 C61 C62 127.6(11) . . ?
O6 C61 C63 119.5(11) . . ?
C62 C61 C63 112.9(10) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O7 C71 C72 122.9(14) . . ?
O7 C71 C73 121.3(12) . . ?
C72 C71 C73 115.7(12) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?

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
O4 Cr1 O1 C11 90.8(3) . . . . ?
O1 Cr1 O1 C11 -179.8(4) 5_666 . . . ?
N1 Cr1 O1 C11 -3.4(3) . . . . ?
O2 Cr1 O1 C11 -92.9(3) . . . . ?
O4 Cr1 O1 Cr1 -89.36(14) . . . 5_666 ?
O1 Cr1 O1 Cr1 0.0 5_666 . . 5_666 ?
N1 Cr1 O1 Cr1 176.44(15) . . . 5_666 ?
O2 Cr1 O1 Cr1 86.87(14) . . . 5_666 ?
Cr1 O1 C11 C16 -89.2(5) 5_666 . . . ?
Cr1 O1 C11 C16 90.5(4) . . . . ?
Cr1 O1 C11 C12 96.2(5) 5_666 . . . ?
Cr1 O1 C11 C12 -84.0(4) . . . . ?
O1 C11 C12 C13 174.5(4) . . . . ?
C16 C11 C12 C13 0.1(7) . . . . ?
O1 C11 C12 C47 -1.4(7) . . . . ?
C16 C11 C12 C47 -175.8(4) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C47 C12 C13 C14 175.7(4) . . . . ?
C12 C13 C14 C15 1.1(7) . . . . ?
C12 C13 C14 C141 -179.6(5) . . . . ?
C13 C14 C141 C143 -70.5(11) . . . . ?
C15 C14 C141 C143 108.8(10) . . . . ?
C13 C14 C141 C147 122.4(12) . . . . ?
C15 C14 C141 C147 -58.4(13) . . . . ?
C13 C14 C141 C146 -108.9(10) . . . . ?
C15 C14 C141 C146 70.4(11) . . . . ?
C13 C14 C141 C144 58.3(9) . . . . ?
C15 C14 C141 C144 -122.5(8) . . . . ?
C13 C14 C141 C145 -0.3(10) . . . . ?
C15 C14 C141 C145 179.0(8) . . . . ?
C13 C14 C141 C142 168.2(8) . . . . ?
C15 C14 C141 C142 -12.6(10) . . . . ?
C13 C14 C15 C16 -1.5(7) . . . . ?
C141 C14 C15 C16 179.2(5) . . . . ?
C14 C15 C16 C11 1.2(7) . . . . ?
C14 C15 C16 C17 -174.5(4) . . . . ?
O1 C11 C16 C15 -174.9(4) . . . . ?
C12 C11 C16 C15 -0.4(6) . . . . ?
O1 C11 C16 C17 0.4(6) . . . . ?
C12 C11 C16 C17 174.9(4) . . . . ?
C15 C16 C17 C22 85.6(5) . . . . ?
C11 C16 C17 C22 -89.8(5) . . . . ?
O3 Cr1 O2 C21 -92.2(3) . . . . ?
O1 Cr1 O2 C21 174.3(3) 5_666 . . . ?
O1 Cr1 O2 C21 91.7(3) . . . . ?
N1 Cr1 O2 C21 3.4(3) . . . . ?
Cr1 O2 C21 C22 -93.2(5) . . . . ?
Cr1 O2 C21 C26 83.7(4) . . . . ?
O2 C21 C22 C23 179.1(4) . . . . ?
C26 C21 C22 C23 2.4(7) . . . . ?
O2 C21 C22 C17 4.9(7) . . . . ?
C26 C21 C22 C17 -171.9(4) . . . . ?
C16 C17 C22 C23 -86.6(6) . . . . ?
C16 C17 C22 C21 87.5(6) . . . . ?
C21 C22 C23 C24 -1.3(8) . . . . ?
C17 C22 C23 C24 173.1(5) . . . . ?
C22 C23 C24 C25 -0.7(8) . . . . ?
C22 C23 C24 C241 -178.7(5) . . . . ?
C25 C24 C241 C242 -3.4(7) . . . . ?
C23 C24 C241 C242 174.5(5) . . . . ?
C25 C24 C241 C244 -125.3(6) . . . . ?
C23 C24 C241 C244 52.6(7) . . . . ?
C25 C24 C241 C243 116.1(6) . . . . ?
C23 C24 C241 C243 -66.0(6) . . . . ?
C23 C24 C25 C26 1.7(7) . . . . ?
C241 C24 C25 C26 179.7(5) . . . . ?
C24 C25 C26 C21 -0.7(7) . . . . ?
C24 C25 C26 C27 -176.8(5) . . . . ?
C22 C21 C26 C25 -1.5(7) . . . . ?
O2 C21 C26 C25 -178.3(4) . . . . ?
C22 C21 C26 C27 174.6(4) . . . . ?
O2 C21 C26 C27 -2.2(7) . . . . ?
C25 C26 C27 C32 82.9(5) . . . . ?
C21 C26 C27 C32 -93.0(5) . . . . ?
O4 Cr1 O3 C31 -91.3(3) . . . . ?
O1 Cr1 O3 C31 179.3(3) 5_666 . . . ?
N1 Cr1 O3 C31 3.5(3) . . . . ?
O2 Cr1 O3 C31 93.1(3) . . . . ?
Cr1 O3 C31 C32 -89.9(5) . . . . ?
Cr1 O3 C31 C36 86.7(5) . . . . ?
O3 C31 C32 C33 176.8(4) . . . . ?
C36 C31 C32 C33 0.2(7) . . . . ?
O3 C31 C32 C27 3.4(7) . . . . ?
C36 C31 C32 C27 -173.2(4) . . . . ?
C26 C27 C32 C33 -79.6(6) . . . . ?
C26 C27 C32 C31 93.7(5) . . . . ?
C31 C32 C33 C34 -0.7(8) . . . . ?
C27 C32 C33 C34 172.7(5) . . . . ?
C32 C33 C34 C35 1.3(8) . . . . ?
C32 C33 C34 C34B -172.7(6) . . . . ?
C32 C33 C34 C34A 157.8(13) . . . . ?
C33 C34 C34A C344 38(2) . . . . ?
C35 C34 C34A C344 -167.8(17) . . . . ?
C34B C34 C34A C344 -74(3) . . . . ?
C33 C34 C34A C343 160.8(14) . . . . ?
C35 C34 C34A C343 -45(2) . . . . ?
C34B C34 C34A C343 49.0(17) . . . . ?
C33 C34 C34A C342 -93(3) . . . . ?
C35 C34 C34A C342 61(3) . . . . ?
C34B C34 C34A C342 155(4) . . . . ?
C33 C34 C34B C346 31.0(11) . . . . ?
C35 C34 C34B C346 -142.7(8) . . . . ?
C34A C34 C34B C346 113(2) . . . . ?
C33 C34 C34B C347 152.1(8) . . . . ?
C35 C34 C34B C347 -21.6(10) . . . . ?
C34A C34 C34B C347 -125(2) . . . . ?
C33 C34 C34B C345 -87.3(9) . . . . ?
C35 C34 C34B C345 99.0(9) . . . . ?
C34A C34 C34B C345 -4.8(17) . . . . ?
C33 C34 C35 C36 -1.5(9) . . . . ?
C34B C34 C35 C36 172.5(6) . . . . ?
C34A C34 C35 C36 -155.6(15) . . . . ?
C34 C35 C36 C31 1.1(9) . . . . ?
C34 C35 C36 C37 -171.2(5) . . . . ?
O3 C31 C36 C35 -177.0(5) . . . . ?
C32 C31 C36 C35 -0.4(7) . . . . ?
O3 C31 C36 C37 -4.8(7) . . . . ?
C32 C31 C36 C37 171.9(5) . . . . ?
C35 C36 C37 C42 79.0(6) . . . . ?
C31 C36 C37 C42 -93.2(6) . . . . ?
O3 Cr1 O4 C41 89.2(3) . . . . ?
O1 Cr1 O4 C41 -177.3(3) 5_666 . . . ?
O1 Cr1 O4 C41 -95.0(3) . . . . ?
N1 Cr1 O4 C41 -7.0(3) . . . . ?
Cr1 O4 C41 C42 -82.4(5) . . . . ?
Cr1 O4 C41 C46 94.9(4) . . . . ?
O4 C41 C42 C43 179.3(4) . . . . ?
C46 C41 C42 C43 1.9(7) . . . . ?
O4 C41 C42 C37 3.0(6) . . . . ?
C46 C41 C42 C37 -174.4(4) . . . . ?
C36 C37 C42 C43 -82.8(6) . . . . ?
C36 C37 C42 C41 93.5(5) . . . . ?
C41 C42 C43 C44 -0.4(8) . . . . ?
C37 C42 C43 C44 176.0(5) . . . . ?
C42 C43 C44 C45 -0.7(8) . . . . ?
C42 C43 C44 C44A -179.3(7) . . . . ?
C42 C43 C44 C44B 161(2) . . . . ?
C45 C44 C44A C442 112.6(9) . . . . ?
C43 C44 C44A C442 -68.8(12) . . . . ?
C44B C44 C44A C442 68(6) . . . . ?
C45 C44 C44A C443 -9.9(15) . . . . ?
C43 C44 C44A C443 168.7(10) . . . . ?
C44B C44 C44A C443 -55(5) . . . . ?
C45 C44 C44A C444 -132.1(8) . . . . ?
C43 C44 C44A C444 46.5(9) . . . . ?
C44B C44 C44A C444 -177(6) . . . . ?
C45 C44 C44B C447 70(4) . . . . ?
C43 C44 C44B C447 -92(3) . . . . ?
C44A C44 C44B C447 -148(8) . . . . ?
C45 C44 C44B C445 -172(3) . . . . ?
C43 C44 C44B C445 25(4) . . . . ?
C44A C44 C44B C445 -30(4) . . . . ?
C45 C44 C44B C446 -81(4) . . . . ?
C43 C44 C44B C446 117(4) . . . . ?
C44A C44 C44B C446 61(6) . . . . ?
C43 C44 C45 C46 0.2(8) . . . . ?
C44A C44 C45 C46 178.8(7) . . . . ?
C44B C44 C45 C46 -165.7(18) . . . . ?
C44 C45 C46 C41 1.3(8) . . . . ?
C44 C45 C46 C47 -173.9(5) . . . . ?
O4 C41 C46 C45 -179.7(4) . . . . ?
C42 C41 C46 C45 -2.3(7) . . . . ?
O4 C41 C46 C47 -4.6(7) . . . . ?
C42 C41 C46 C47 172.7(4) . . . . ?
C45 C46 C47 C12 87.0(6) . . . . ?
C41 C46 C47 C12 -87.9(6) . . . . ?
C13 C12 C47 C46 -85.6(5) . . . . ?
C11 C12 C47 C46 90.2(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O4 0.86(5) 1.81(5) 2.666(5) 170(5) 5_666

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        20.25
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.049

data_5
_database_code_depnum_ccdc_archive 'CCDC 697239'

_chemical_name_common            'Compound 5'
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H112 Cr2 N2 O8, 4(C2 H3 N)'
_chemical_formula_sum            'C100 H124 Cr2 N6 O8'
_chemical_formula_weight         1642.06

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3898(14)
_cell_length_b                   12.7624(14)
_cell_length_c                   16.6603(18)
_cell_angle_alpha                71.368(3)
_cell_angle_beta                 85.835(3)
_cell_angle_gamma                64.781(2)
_cell_volume                     2252.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    3704
_cell_measurement_theta_min      1.97
_cell_measurement_theta_max      27.75

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             878
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15135
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7889
_reflns_number_gt                4576
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'local programs'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al</i>, 1993)'
_computing_publication_material  
;
Bruker SHELXTL, PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen <i>et al.</i>, 2004)
;

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0012(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7889
_refine_ls_number_parameters     569
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000

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 0.55522(5) 0.54365(5) 0.42211(4) 0.02341(18) Uani 1 1 d . . .
O1 O 0.39352(19) 0.58934(19) 0.46951(13) 0.0195(5) Uani 1 1 d . . .
O2 O 0.5767(2) 0.6487(2) 0.48529(15) 0.0252(6) Uani 1 1 d . . .
H2 H 0.546(3) 0.637(3) 0.528(2) 0.030 Uiso 1 1 d . . .
O3 O 0.7107(2) 0.5029(2) 0.38352(14) 0.0253(6) Uani 1 1 d . . .
O4 O 0.5140(2) 0.44472(19) 0.37251(14) 0.0232(6) Uani 1 1 d . . .
C1 C 0.2900(3) 0.6860(3) 0.4298(2) 0.0225(8) Uani 1 1 d . . .
C2 C 0.2210(3) 0.6763(3) 0.3717(2) 0.0248(8) Uani 1 1 d . . .
C3 C 0.1196(3) 0.7789(3) 0.3280(2) 0.0276(9) Uani 1 1 d . . .
H3 H 0.0732 0.7709 0.2893 0.033 Uiso 1 1 calc R . .
C4 C 0.0837(3) 0.8927(3) 0.3388(2) 0.0297(9) Uani 1 1 d . . .
C5 C 0.1556(3) 0.9000(3) 0.3957(2) 0.0277(9) Uani 1 1 d . . .
H5 H 0.1336 0.9765 0.4042 0.033 Uiso 1 1 calc R . .
C6 C 0.2573(3) 0.8010(3) 0.4403(2) 0.0236(8) Uani 1 1 d . . .
C7 C -0.0255(3) 1.0060(4) 0.2898(3) 0.0393(10) Uani 1 1 d . . .
C8 C 0.0136(4) 1.1021(4) 0.2329(4) 0.0741(17) Uani 1 1 d . . .
H8A H 0.0594 1.1207 0.2676 0.111 Uiso 1 1 calc R . .
H8B H -0.0572 1.1768 0.2046 0.111 Uiso 1 1 calc R . .
H8C H 0.0637 1.0707 0.1902 0.111 Uiso 1 1 calc R . .
C9 C -0.1101(4) 1.0591(4) 0.3526(3) 0.0651(15) Uani 1 1 d . . .
H9A H -0.1354 0.9978 0.3894 0.098 Uiso 1 1 calc R . .
H9B H -0.1805 1.1318 0.3213 0.098 Uiso 1 1 calc R . .
H9C H -0.0686 1.0817 0.3874 0.098 Uiso 1 1 calc R . .
C10 C -0.0947(4) 0.9788(4) 0.2333(3) 0.0588(14) Uani 1 1 d . . .
H10A H -0.0427 0.9471 0.1913 0.088 Uiso 1 1 calc R . .
H10B H -0.1643 1.0540 0.2039 0.088 Uiso 1 1 calc R . .
H10C H -0.1215 0.9177 0.2682 0.088 Uiso 1 1 calc R . .
C11 C 0.3324(3) 0.8224(3) 0.4959(2) 0.0283(9) Uani 1 1 d . . .
H11A H 0.3724 0.7469 0.5444 0.034 Uiso 1 1 calc R . .
H11B H 0.2796 0.8880 0.5190 0.034 Uiso 1 1 calc R . .
C12 C 0.5420(3) 0.7739(3) 0.4425(2) 0.0237(8) Uani 1 1 d . . .
C13 C 0.4266(3) 0.8583(3) 0.4471(2) 0.0242(8) Uani 1 1 d . . .
C14 C 0.3976(3) 0.9797(3) 0.4013(2) 0.0273(9) Uani 1 1 d . . .
H14 H 0.3200 1.0396 0.4044 0.033 Uiso 1 1 calc R . .
C15 C 0.4768(3) 1.0175(3) 0.3512(2) 0.0267(9) Uani 1 1 d . . .
C16 C 0.5899(3) 0.9290(3) 0.3479(2) 0.0274(9) Uani 1 1 d . . .
H16 H 0.6456 0.9534 0.3143 0.033 Uiso 1 1 calc R . .
C17 C 0.6245(3) 0.8048(3) 0.3925(2) 0.0241(8) Uani 1 1 d . . .
C18 C 0.4380(3) 1.1539(3) 0.2996(2) 0.0307(9) Uani 1 1 d . . .
C19 C 0.3678(5) 1.2344(4) 0.3522(3) 0.0640(15) Uani 1 1 d . . .
H19A H 0.3486 1.3199 0.3198 0.096 Uiso 1 1 calc R . .
H19B H 0.4157 1.2105 0.4047 0.096 Uiso 1 1 calc R . .
H19C H 0.2936 1.2249 0.3662 0.096 Uiso 1 1 calc R . .
C20 C 0.5441(5) 1.1823(4) 0.2720(4) 0.095(2) Uani 1 1 d . . .
H20A H 0.5850 1.1413 0.2305 0.143 Uiso 1 1 calc R . .
H20B H 0.5996 1.1532 0.3215 0.143 Uiso 1 1 calc R . .
H20C H 0.5165 1.2708 0.2460 0.143 Uiso 1 1 calc R . .
C21 C 0.3611(6) 1.1851(4) 0.2223(3) 0.092(2) Uani 1 1 d . . .
H21A H 0.3333 1.2722 0.1904 0.137 Uiso 1 1 calc R . .
H21B H 0.2921 1.1670 0.2397 0.137 Uiso 1 1 calc R . .
H21C H 0.4078 1.1365 0.1863 0.137 Uiso 1 1 calc R . .
C22 C 0.7467(3) 0.7105(3) 0.3816(2) 0.0261(8) Uani 1 1 d . . .
H22A H 0.8065 0.7440 0.3776 0.031 Uiso 1 1 calc R . .
H22B H 0.7711 0.6363 0.4321 0.031 Uiso 1 1 calc R . .
C23 C 0.7224(3) 0.5748(3) 0.3068(2) 0.0236(8) Uani 1 1 d . . .
C24 C 0.7452(3) 0.6761(3) 0.3025(2) 0.0249(8) Uani 1 1 d . . .
C25 C 0.7567(3) 0.7486(3) 0.2238(2) 0.0278(9) Uani 1 1 d . . .
H25 H 0.7753 0.8145 0.2210 0.033 Uiso 1 1 calc R . .
C26 C 0.7423(3) 0.7297(3) 0.1485(2) 0.0293(9) Uani 1 1 d . . .
C27 C 0.7182(3) 0.6302(3) 0.1545(2) 0.0277(9) Uani 1 1 d . . .
H27 H 0.7093 0.6144 0.1040 0.033 Uiso 1 1 calc R . .
C28 C 0.7067(3) 0.5536(3) 0.2323(2) 0.0240(8) Uani 1 1 d . . .
C29 C 0.7536(4) 0.8167(4) 0.0630(2) 0.0410(11) Uani 1 1 d . . .
C30 C 0.6668(5) 0.9480(4) 0.0574(3) 0.0600(14) Uani 1 1 d . . .
H30A H 0.6734 1.0046 0.0035 0.090 Uiso 1 1 calc R . .
H30B H 0.6868 0.9682 0.1047 0.090 Uiso 1 1 calc R . .
H30C H 0.5848 0.9552 0.0604 0.090 Uiso 1 1 calc R . .
C31 C 0.8807(4) 0.8081(5) 0.0590(3) 0.0609(14) Uani 1 1 d . . .
H31A H 0.9378 0.7241 0.0642 0.091 Uiso 1 1 calc R . .
H31B H 0.8983 0.8311 0.1056 0.091 Uiso 1 1 calc R . .
H31C H 0.8875 0.8637 0.0046 0.091 Uiso 1 1 calc R . .
C32 C 0.7246(5) 0.7882(5) -0.0124(3) 0.0657(16) Uani 1 1 d . . .
H32A H 0.7810 0.7052 -0.0101 0.099 Uiso 1 1 calc R . .
H32B H 0.7311 0.8468 -0.0652 0.099 Uiso 1 1 calc R . .
H32C H 0.6429 0.7944 -0.0105 0.099 Uiso 1 1 calc R . .
C33 C 0.6688(3) 0.4527(3) 0.2360(2) 0.0255(8) Uani 1 1 d . . .
H33A H 0.6970 0.3879 0.2918 0.031 Uiso 1 1 calc R . .
H33B H 0.7067 0.4157 0.1914 0.031 Uiso 1 1 calc R . .
C34 C 0.4616(3) 0.4976(3) 0.2917(2) 0.0213(8) Uani 1 1 d . . .
C35 C 0.5326(3) 0.5030(3) 0.2230(2) 0.0229(8) Uani 1 1 d . . .
C36 C 0.4777(3) 0.5602(3) 0.1410(2) 0.0263(8) Uani 1 1 d . . .
H36 H 0.5265 0.5636 0.0944 0.032 Uiso 1 1 calc R . .
C37 C 0.3539(3) 0.6128(3) 0.1243(2) 0.0278(9) Uani 1 1 d . . .
C38 C 0.2855(3) 0.6060(3) 0.1946(2) 0.0271(9) Uani 1 1 d . . .
H38 H 0.2010 0.6402 0.1853 0.032 Uiso 1 1 calc R . .
C39 C 0.3364(3) 0.5512(3) 0.2779(2) 0.0232(8) Uani 1 1 d . . .
C40 C 0.2915(4) 0.6738(4) 0.0340(2) 0.0351(10) Uani 1 1 d . . .
C41 C 0.2404(4) 0.5917(4) 0.0170(3) 0.0521(12) Uani 1 1 d . . .
H41A H 0.2028 0.6280 -0.0409 0.078 Uiso 1 1 calc R . .
H41B H 0.1807 0.5841 0.0576 0.078 Uiso 1 1 calc R . .
H41C H 0.3053 0.5105 0.0236 0.078 Uiso 1 1 calc R . .
C42 C 0.1888(4) 0.7988(4) 0.0260(3) 0.0474(12) Uani 1 1 d . . .
H42A H 0.2205 0.8523 0.0360 0.071 Uiso 1 1 calc R . .
H42B H 0.1314 0.7889 0.0681 0.071 Uiso 1 1 calc R . .
H42C H 0.1485 0.8353 -0.0311 0.071 Uiso 1 1 calc R . .
C43 C 0.3769(4) 0.6937(4) -0.0342(2) 0.0439(11) Uani 1 1 d . . .
H43A H 0.4134 0.7421 -0.0219 0.066 Uiso 1 1 calc R . .
H43B H 0.3324 0.7372 -0.0899 0.066 Uiso 1 1 calc R . .
H43C H 0.4397 0.6143 -0.0343 0.066 Uiso 1 1 calc R . .
C44 C 0.2552(3) 0.5592(3) 0.3507(2) 0.0251(8) Uani 1 1 d . . .
H44A H 0.2964 0.4881 0.4017 0.030 Uiso 1 1 calc R . .
H44B H 0.1816 0.5552 0.3353 0.030 Uiso 1 1 calc R . .
N1 N 0.4766(2) 0.6978(3) 0.31788(18) 0.0219(7) Uani 1 1 d . . .
C45 C 0.4275(3) 0.7819(3) 0.2629(2) 0.0250(8) Uani 1 1 d . . .
C46 C 0.3628(5) 0.8898(4) 0.1916(3) 0.0639(15) Uani 1 1 d . . .
H46A H 0.4195 0.9069 0.1513 0.096 Uiso 1 1 calc R . .
H46B H 0.3192 0.9597 0.2120 0.096 Uiso 1 1 calc R . .
H46C H 0.3061 0.8756 0.1633 0.096 Uiso 1 1 calc R . .
N2 N 0.0368(19) 0.447(3) 0.2250(13) 0.144(8) Uani 0.598(15) 1 d PDU A 1
C47 C 0.021(2) 0.414(2) 0.1601(13) 0.111(9) Uani 0.598(15) 1 d PDU A 1
C48 C 0.0117(10) 0.4434(11) 0.0686(9) 0.089(4) Uani 0.598(15) 1 d PDU A 1
N2X N 0.0405(10) 0.5289(12) 0.2520(8) 0.069(5) Uani 0.402(15) 1 d PDU A 2
C47X C 0.0279(17) 0.467(2) 0.2093(13) 0.046(5) Uani 0.402(15) 1 d PDU A 2
C48X C 0.011(2) 0.441(2) 0.1337(16) 0.050(5) Uani 0.402(15) 1 d PDU A 2
N3 N 1.0910(6) 0.1868(6) 0.4206(6) 0.172(4) Uani 1 1 d . . .
C49 C 1.0400(5) 0.2688(5) 0.4426(4) 0.0814(18) Uani 1 1 d . . .
C50 C 0.9821(5) 0.3751(5) 0.4637(4) 0.0754(17) Uani 1 1 d . . .
H50A H 1.0171 0.4321 0.4355 0.113 Uiso 1 1 calc R . .
H50B H 0.9912 0.3557 0.5254 0.113 Uiso 1 1 calc R . .
H50C H 0.8969 0.4127 0.4452 0.113 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0317(3) 0.0166(3) 0.0185(3) -0.0019(2) 0.0021(2) -0.0099(3)
O1 0.0269(13) 0.0117(12) 0.0169(12) -0.0008(10) 0.0028(10) -0.0085(10)
O2 0.0390(16) 0.0166(13) 0.0189(14) -0.0046(11) 0.0025(12) -0.0118(12)
O3 0.0310(14) 0.0218(13) 0.0217(13) -0.0043(11) 0.0027(11) -0.0120(11)
O4 0.0340(14) 0.0149(12) 0.0209(13) -0.0051(10) 0.0004(11) -0.0109(11)
C1 0.0277(19) 0.0166(19) 0.0203(19) -0.0035(15) 0.0080(16) -0.0094(16)
C2 0.032(2) 0.0211(19) 0.0217(19) -0.0035(16) 0.0063(16) -0.0147(16)
C3 0.030(2) 0.027(2) 0.025(2) -0.0053(16) 0.0029(16) -0.0134(17)
C4 0.028(2) 0.029(2) 0.029(2) -0.0060(17) 0.0080(17) -0.0127(17)
C5 0.031(2) 0.021(2) 0.032(2) -0.0103(17) 0.0110(17) -0.0117(17)
C6 0.031(2) 0.0212(19) 0.0187(19) -0.0057(15) 0.0087(16) -0.0126(16)
C7 0.034(2) 0.029(2) 0.043(3) -0.0038(19) -0.002(2) -0.0076(19)
C8 0.059(3) 0.044(3) 0.082(4) 0.026(3) -0.020(3) -0.018(3)
C9 0.046(3) 0.055(3) 0.070(4) -0.024(3) -0.006(3) 0.005(2)
C10 0.045(3) 0.047(3) 0.064(3) -0.009(3) -0.020(2) -0.005(2)
C11 0.037(2) 0.019(2) 0.028(2) -0.0119(17) 0.0055(17) -0.0085(17)
C12 0.037(2) 0.0180(19) 0.0172(18) -0.0053(15) -0.0061(16) -0.0120(17)
C13 0.035(2) 0.022(2) 0.0202(19) -0.0102(16) -0.0003(16) -0.0133(17)
C14 0.035(2) 0.0181(19) 0.027(2) -0.0078(16) -0.0058(17) -0.0085(17)
C15 0.035(2) 0.021(2) 0.029(2) -0.0089(17) -0.0038(18) -0.0143(17)
C16 0.038(2) 0.026(2) 0.027(2) -0.0093(17) -0.0017(17) -0.0198(18)
C17 0.033(2) 0.0212(19) 0.0220(19) -0.0075(16) -0.0039(16) -0.0142(17)
C18 0.039(2) 0.0163(19) 0.034(2) -0.0032(17) -0.0061(18) -0.0114(17)
C19 0.112(4) 0.029(3) 0.057(3) -0.016(2) 0.016(3) -0.035(3)
C20 0.067(4) 0.023(3) 0.169(7) 0.001(3) 0.036(4) -0.023(3)
C21 0.173(6) 0.033(3) 0.061(3) 0.015(3) -0.067(4) -0.047(3)
C22 0.032(2) 0.0219(19) 0.026(2) -0.0062(16) -0.0034(17) -0.0129(16)
C23 0.0227(19) 0.0224(19) 0.024(2) -0.0060(16) 0.0011(16) -0.0091(16)
C24 0.0265(19) 0.023(2) 0.026(2) -0.0075(16) 0.0034(16) -0.0113(16)
C25 0.032(2) 0.025(2) 0.029(2) -0.0042(17) -0.0014(17) -0.0174(17)
C26 0.033(2) 0.029(2) 0.026(2) -0.0026(17) 0.0004(17) -0.0178(18)
C27 0.029(2) 0.034(2) 0.022(2) -0.0092(17) 0.0017(16) -0.0156(17)
C28 0.0250(19) 0.0223(19) 0.025(2) -0.0074(16) 0.0037(16) -0.0108(16)
C29 0.056(3) 0.046(3) 0.026(2) -0.006(2) 0.004(2) -0.031(2)
C30 0.083(4) 0.037(3) 0.042(3) 0.012(2) -0.002(3) -0.027(3)
C31 0.068(3) 0.080(4) 0.045(3) -0.004(3) 0.015(3) -0.055(3)
C32 0.122(5) 0.075(4) 0.020(2) 0.003(2) -0.003(3) -0.072(4)
C33 0.034(2) 0.0209(19) 0.023(2) -0.0092(16) 0.0045(16) -0.0119(17)
C34 0.038(2) 0.0111(17) 0.0167(18) -0.0039(14) 0.0012(16) -0.0130(16)
C35 0.032(2) 0.0158(18) 0.027(2) -0.0087(16) 0.0013(17) -0.0137(16)
C36 0.037(2) 0.025(2) 0.026(2) -0.0133(17) 0.0090(17) -0.0186(17)
C37 0.039(2) 0.023(2) 0.029(2) -0.0073(17) 0.0026(18) -0.0207(18)
C38 0.032(2) 0.022(2) 0.033(2) -0.0100(17) -0.0019(18) -0.0149(17)
C39 0.032(2) 0.0170(18) 0.026(2) -0.0072(16) 0.0034(17) -0.0156(16)
C40 0.042(2) 0.044(3) 0.027(2) -0.0127(19) 0.0014(18) -0.024(2)
C41 0.067(3) 0.072(3) 0.040(3) -0.023(2) 0.001(2) -0.047(3)
C42 0.049(3) 0.056(3) 0.030(2) -0.004(2) -0.006(2) -0.021(2)
C43 0.046(3) 0.054(3) 0.025(2) -0.003(2) -0.004(2) -0.022(2)
C44 0.031(2) 0.0201(19) 0.025(2) -0.0046(16) 0.0005(16) -0.0138(16)
N1 0.0293(17) 0.0200(17) 0.0206(17) -0.0083(14) 0.0038(14) -0.0133(14)
C45 0.034(2) 0.023(2) 0.022(2) -0.0060(17) -0.0021(17) -0.0159(17)
C46 0.083(4) 0.038(3) 0.047(3) 0.016(2) -0.025(3) -0.021(3)
N2 0.110(13) 0.197(19) 0.092(11) -0.059(13) -0.005(9) -0.024(12)
C47 0.084(12) 0.113(17) 0.108(12) -0.033(12) -0.032(10) -0.012(11)
C48 0.077(7) 0.103(9) 0.104(9) -0.054(8) 0.031(7) -0.043(7)
N2X 0.048(7) 0.088(10) 0.082(9) -0.028(7) -0.005(6) -0.037(6)
C47X 0.018(7) 0.080(10) 0.032(8) 0.002(6) -0.014(6) -0.027(7)
C48X 0.029(8) 0.041(9) 0.066(14) -0.031(10) 0.002(10) 0.007(7)
N3 0.134(6) 0.081(4) 0.333(12) -0.111(6) 0.095(7) -0.054(4)
C49 0.076(4) 0.047(3) 0.118(5) -0.027(4) 0.019(4) -0.024(3)
C50 0.059(3) 0.061(4) 0.087(4) -0.024(3) -0.023(3) -0.003(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O3 1.890(2) . ?
Cr1 O4 1.953(2) . ?
Cr1 O1 1.958(2) 2_666 ?
Cr1 O1 2.011(2) . ?
Cr1 O2 2.055(3) . ?
Cr1 N1 2.065(3) . ?
Cr1 Cr1 2.9640(12) 2_666 ?
O1 C1 1.363(4) . ?
O1 Cr1 1.958(2) 2_666 ?
O2 C12 1.406(4) . ?
O3 C23 1.355(4) . ?
O4 C34 1.365(4) . ?
C1 C2 1.402(5) . ?
C1 C6 1.413(5) . ?
C2 C3 1.395(5) . ?
C2 C44 1.521(5) . ?
C3 C4 1.394(5) . ?
C4 C5 1.397(5) . ?
C4 C7 1.526(5) . ?
C5 C6 1.384(5) . ?
C6 C11 1.518(5) . ?
C7 C10 1.524(6) . ?
C7 C8 1.528(6) . ?
C7 C9 1.530(6) . ?
C11 C13 1.521(5) . ?
C12 C17 1.380(5) . ?
C12 C13 1.391(5) . ?
C13 C14 1.386(5) . ?
C14 C15 1.386(5) . ?
C15 C16 1.385(5) . ?
C15 C18 1.546(5) . ?
C16 C17 1.401(5) . ?
C17 C22 1.524(5) . ?
C18 C21 1.500(6) . ?
C18 C20 1.510(6) . ?
C18 C19 1.511(6) . ?
C22 C24 1.520(5) . ?
C23 C28 1.395(5) . ?
C23 C24 1.416(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.387(5) . ?
C26 C27 1.396(5) . ?
C26 C29 1.541(5) . ?
C27 C28 1.392(5) . ?
C28 C33 1.530(5) . ?
C29 C32 1.519(6) . ?
C29 C31 1.530(6) . ?
C29 C30 1.534(6) . ?
C33 C35 1.532(5) . ?
C34 C35 1.394(5) . ?
C34 C39 1.405(5) . ?
C35 C36 1.392(5) . ?
C36 C37 1.395(5) . ?
C37 C38 1.396(5) . ?
C37 C40 1.541(5) . ?
C38 C39 1.394(5) . ?
C39 C44 1.519(5) . ?
C40 C42 1.531(6) . ?
C40 C43 1.531(5) . ?
C40 C41 1.537(5) . ?
N1 C45 1.121(4) . ?
C45 C46 1.450(5) . ?
N2 C47 1.33(2) . ?
C47 C48 1.45(2) . ?
N2X C47X 1.28(3) . ?
C47X C48X 1.45(2) . ?
N3 C49 1.130(7) . ?
C49 C50 1.385(7) . ?

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
O3 Cr1 O4 96.43(10) . . ?
O3 Cr1 O1 94.91(9) . 2_666 ?
O4 Cr1 O1 90.47(9) . 2_666 ?
O3 Cr1 O1 176.18(10) . . ?
O4 Cr1 O1 87.02(9) . . ?
O1 Cr1 O1 83.40(9) 2_666 . ?
O3 Cr1 O2 92.00(10) . . ?
O4 Cr1 O2 171.24(10) . . ?
O1 Cr1 O2 86.43(10) 2_666 . ?
O1 Cr1 O2 84.49(10) . . ?
O3 Cr1 N1 93.90(10) . . ?
O4 Cr1 N1 92.17(10) . . ?
O1 Cr1 N1 170.46(10) 2_666 . ?
O1 Cr1 N1 87.58(10) . . ?
O2 Cr1 N1 89.62(10) . . ?
O3 Cr1 Cr1 137.20(8) . 2_666 ?
O4 Cr1 Cr1 88.29(7) . 2_666 ?
O1 Cr1 Cr1 42.39(6) 2_666 2_666 ?
O1 Cr1 Cr1 41.02(6) . 2_666 ?
O2 Cr1 Cr1 83.89(7) . 2_666 ?
N1 Cr1 Cr1 128.53(8) . 2_666 ?
C1 O1 Cr1 137.5(2) . 2_666 ?
C1 O1 Cr1 125.86(19) . . ?
Cr1 O1 Cr1 96.60(9) 2_666 . ?
C12 O2 Cr1 118.9(2) . . ?
C23 O3 Cr1 117.6(2) . . ?
C34 O4 Cr1 117.93(19) . . ?
O1 C1 C2 120.8(3) . . ?
O1 C1 C6 119.9(3) . . ?
C2 C1 C6 119.0(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C44 117.7(3) . . ?
C1 C2 C44 122.7(3) . . ?
C4 C3 C2 122.6(4) . . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C7 123.0(4) . . ?
C5 C4 C7 120.5(3) . . ?
C6 C5 C4 123.0(3) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C11 118.1(3) . . ?
C1 C6 C11 122.6(3) . . ?
C10 C7 C4 112.7(3) . . ?
C10 C7 C8 107.7(4) . . ?
C4 C7 C8 109.8(3) . . ?
C10 C7 C9 108.2(4) . . ?
C4 C7 C9 109.4(3) . . ?
C8 C7 C9 109.0(4) . . ?
C6 C11 C13 112.0(3) . . ?
C17 C12 C13 123.4(3) . . ?
C17 C12 O2 116.5(3) . . ?
C13 C12 O2 120.0(3) . . ?
C14 C13 C12 116.8(3) . . ?
C14 C13 C11 120.0(3) . . ?
C12 C13 C11 123.2(3) . . ?
C13 C14 C15 122.8(3) . . ?
C16 C15 C14 117.8(3) . . ?
C16 C15 C18 121.7(3) . . ?
C14 C15 C18 120.4(3) . . ?
C15 C16 C17 122.1(4) . . ?
C12 C17 C16 117.1(3) . . ?
C12 C17 C22 123.0(3) . . ?
C16 C17 C22 119.8(3) . . ?
C21 C18 C20 109.0(4) . . ?
C21 C18 C19 109.2(4) . . ?
C20 C18 C19 107.0(4) . . ?
C21 C18 C15 108.9(3) . . ?
C20 C18 C15 112.0(3) . . ?
C19 C18 C15 110.7(3) . . ?
C24 C22 C17 111.6(3) . . ?
O3 C23 C28 120.8(3) . . ?
O3 C23 C24 119.2(3) . . ?
C28 C23 C24 120.0(3) . . ?
C25 C24 C23 118.4(3) . . ?
C25 C24 C22 120.6(3) . . ?
C23 C24 C22 120.8(3) . . ?
C24 C25 C26 123.1(3) . . ?
C25 C26 C27 117.3(3) . . ?
C25 C26 C29 119.9(3) . . ?
C27 C26 C29 122.8(3) . . ?
C28 C27 C26 121.9(4) . . ?
C27 C28 C23 119.2(3) . . ?
C27 C28 C33 120.5(3) . . ?
C23 C28 C33 120.1(3) . . ?
C32 C29 C31 109.1(4) . . ?
C32 C29 C30 108.9(4) . . ?
C31 C29 C30 108.2(4) . . ?
C32 C29 C26 112.3(3) . . ?
C31 C29 C26 109.7(3) . . ?
C30 C29 C26 108.5(3) . . ?
C28 C33 C35 111.3(3) . . ?
O4 C34 C35 119.6(3) . . ?
O4 C34 C39 120.1(3) . . ?
C35 C34 C39 120.2(3) . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 C33 119.4(3) . . ?
C34 C35 C33 121.5(3) . . ?
C35 C36 C37 122.7(3) . . ?
C36 C37 C38 116.7(3) . . ?
C36 C37 C40 123.5(3) . . ?
C38 C37 C40 119.8(3) . . ?
C39 C38 C37 122.6(3) . . ?
C38 C39 C34 118.7(3) . . ?
C38 C39 C44 119.2(3) . . ?
C34 C39 C44 122.0(3) . . ?
C42 C40 C43 107.5(3) . . ?
C42 C40 C41 108.8(3) . . ?
C43 C40 C41 109.0(3) . . ?
C42 C40 C37 110.5(3) . . ?
C43 C40 C37 112.4(3) . . ?
C41 C40 C37 108.5(3) . . ?
C39 C44 C2 112.1(3) . . ?
C45 N1 Cr1 175.9(3) . . ?
N1 C45 C46 179.1(4) . . ?
N2 C47 C48 147(3) . . ?
N2X C47X C48X 157(2) . . ?
N3 C49 C50 174.7(8) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.064

data_6
_database_code_depnum_ccdc_archive 'CCDC 697240'

_chemical_name_common            'Compound 6'
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H64 Cl2 Cr Li N2 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C54 H70 Cl2 Cr Li N4 O4'
_chemical_formula_weight         968.98

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Li Li -0.0003 0.0001 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1176(2)
_cell_length_b                   21.8758(4)
_cell_length_c                   18.4573(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.3226(7)
_cell_angle_gamma                90.00
_cell_volume                     5411.24(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    57012
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2060
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            66013
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.47
_reflns_number_total             12367
_reflns_number_gt                9300
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_reduction        'DENZO and COLLECT'
_computing_structure_solution    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al</i>, 1993)'
_computing_publication_material  
;
Bruker SHELXTL, PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen <i>et al.</i>, 2004)
;

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+3.7497P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12367
_refine_ls_number_parameters     644
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.10607(2) 0.228244(15) 0.765489(18) 0.01958(9) Uani 1 1 d . . .
Cl1 Cl 0.20087(4) 0.13970(2) 0.78882(3) 0.03112(13) Uani 1 1 d . . .
Cl2 Cl -0.04567(4) 0.17761(3) 0.73067(3) 0.03070(13) Uani 1 1 d . . .
O1 O 0.11031(10) 0.23566(7) 0.87651(8) 0.0226(3) Uani 1 1 d . . .
O2 O 0.04647(9) 0.30818(6) 0.75063(8) 0.0196(3) Uani 1 1 d . . .
O3 O 0.10633(10) 0.23354(6) 0.65484(8) 0.0220(3) Uani 1 1 d . . .
O4 O 0.22241(9) 0.27935(6) 0.79176(8) 0.0194(3) Uani 1 1 d . . .
C1 C 0.13586(14) 0.29319(10) 0.91209(11) 0.0217(4) Uani 1 1 d . . .
C2 C 0.23674(15) 0.30641(10) 0.94730(12) 0.0248(5) Uani 1 1 d . . .
C3 C 0.25962(16) 0.36426(11) 0.97940(12) 0.0297(5) Uani 1 1 d . . .
H3 H 0.3276 0.3743 1.0043 0.036 Uiso 1 1 calc R . .
C4 C 0.18688(17) 0.40803(11) 0.97643(13) 0.0308(5) Uani 1 1 d . A .
C5 C 0.08733(16) 0.39255(11) 0.93871(12) 0.0272(5) Uani 1 1 d . . .
H5 H 0.0367 0.4219 0.9357 0.033 Uiso 1 1 calc R . .
C6 C 0.06023(14) 0.33556(10) 0.90550(11) 0.0223(4) Uani 1 1 d . . .
C7 C 0.2164(2) 0.47104(13) 1.01246(16) 0.0472(7) Uani 1 1 d DU . .
C8 C 0.2921(3) 0.50014(18) 0.9762(3) 0.0441(11) Uani 0.675(5) 1 d PDU A 1
H8A H 0.3126 0.5405 0.9988 0.066 Uiso 0.675(5) 1 calc PR A 1
H8B H 0.2603 0.5045 0.9210 0.066 Uiso 0.675(5) 1 calc PR A 1
H8C H 0.3508 0.4737 0.9860 0.066 Uiso 0.675(5) 1 calc PR A 1
C9 C 0.2826(3) 0.4598(2) 1.0992(2) 0.0571(14) Uani 0.675(5) 1 d PDU A 1
H9A H 0.3400 0.4341 1.1006 0.086 Uiso 0.675(5) 1 calc PR A 1
H9B H 0.2423 0.4393 1.1265 0.086 Uiso 0.675(5) 1 calc PR A 1
H9C H 0.3062 0.4991 1.1237 0.086 Uiso 0.675(5) 1 calc PR A 1
C10 C 0.1346(3) 0.5122(2) 1.0083(4) 0.076(2) Uani 0.675(5) 1 d PDU A 1
H10A H 0.1603 0.5489 1.0385 0.114 Uiso 0.675(5) 1 calc PR A 1
H10B H 0.0865 0.4918 1.0286 0.114 Uiso 0.675(5) 1 calc PR A 1
H10C H 0.1016 0.5238 0.9550 0.114 Uiso 0.675(5) 1 calc PR A 1
C8X C 0.3195(5) 0.4859(5) 1.0460(7) 0.068(4) Uani 0.325(5) 1 d PDU A 2
H8X1 H 0.3255 0.5260 1.0708 0.102 Uiso 0.325(5) 1 calc PR A 2
H8X2 H 0.3519 0.4871 1.0062 0.102 Uiso 0.325(5) 1 calc PR A 2
H8X3 H 0.3518 0.4549 1.0840 0.102 Uiso 0.325(5) 1 calc PR A 2
C9X C 0.1596(7) 0.4778(4) 1.0774(5) 0.052(3) Uani 0.325(5) 1 d PDU A 2
H9X1 H 0.1889 0.4489 1.1191 0.079 Uiso 0.325(5) 1 calc PR A 2
H9X2 H 0.0885 0.4688 1.0543 0.079 Uiso 0.325(5) 1 calc PR A 2
H9X3 H 0.1678 0.5196 1.0975 0.079 Uiso 0.325(5) 1 calc PR A 2
C10X C 0.1547(7) 0.5196(4) 0.9546(5) 0.056(3) Uani 0.325(5) 1 d PDU A 2
H10D H 0.1650 0.5600 0.9786 0.084 Uiso 0.325(5) 1 calc PR A 2
H10E H 0.0837 0.5090 0.9397 0.084 Uiso 0.325(5) 1 calc PR A 2
H10F H 0.1766 0.5201 0.9093 0.084 Uiso 0.325(5) 1 calc PR A 2
C11 C -0.04913(14) 0.32038(11) 0.86526(12) 0.0240(4) Uani 1 1 d . . .
H11A H -0.0567 0.2754 0.8660 0.029 Uiso 1 1 calc R . .
H11B H -0.0889 0.3380 0.8958 0.029 Uiso 1 1 calc R . .
C12 C -0.04768(14) 0.32894(9) 0.72870(11) 0.0202(4) Uani 1 1 d . . .
C13 C -0.09482(14) 0.34184(10) 0.78333(11) 0.0212(4) Uani 1 1 d . . .
C14 C -0.18917(14) 0.36881(10) 0.75995(12) 0.0233(4) Uani 1 1 d . . .
H14 H -0.2202 0.3783 0.7974 0.028 Uiso 1 1 calc R . .
C15 C -0.23976(15) 0.38241(10) 0.68365(12) 0.0251(4) Uani 1 1 d . . .
C16 C -0.19160(15) 0.36742(10) 0.63059(12) 0.0241(4) Uani 1 1 d . . .
H16 H -0.2246 0.3756 0.5781 0.029 Uiso 1 1 calc R . .
C17 C -0.09702(14) 0.34096(9) 0.65151(12) 0.0209(4) Uani 1 1 d . . .
C18 C -0.34607(16) 0.40838(12) 0.65769(14) 0.0333(5) Uani 1 1 d . . .
C19 C -0.3783(3) 0.4325(2) 0.72201(19) 0.0838(14) Uani 1 1 d . . .
H19A H -0.3355 0.4669 0.7461 0.126 Uiso 1 1 calc R . .
H19B H -0.3730 0.4001 0.7597 0.126 Uiso 1 1 calc R . .
H19C H -0.4477 0.4464 0.7023 0.126 Uiso 1 1 calc R . .
C20 C -0.3592(2) 0.45558(17) 0.5966(2) 0.0689(11) Uani 1 1 d . . .
H20A H -0.4287 0.4695 0.5794 0.103 Uiso 1 1 calc R . .
H20B H -0.3425 0.4378 0.5535 0.103 Uiso 1 1 calc R . .
H20C H -0.3151 0.4903 0.6170 0.103 Uiso 1 1 calc R . .
C21 C -0.4196(2) 0.35567(17) 0.6196(2) 0.0747(11) Uani 1 1 d . . .
H21A H -0.4181 0.3242 0.6578 0.112 Uiso 1 1 calc R . .
H21B H -0.3995 0.3376 0.5781 0.112 Uiso 1 1 calc R . .
H21C H -0.4874 0.3721 0.5991 0.112 Uiso 1 1 calc R . .
C22 C -0.05264(14) 0.31943(11) 0.59073(12) 0.0236(4) Uani 1 1 d . . .
H22A H -0.0927 0.3374 0.5414 0.028 Uiso 1 1 calc R . .
H22B H -0.0611 0.2745 0.5860 0.028 Uiso 1 1 calc R . .
C23 C 0.13205(15) 0.29056(10) 0.63048(11) 0.0214(4) Uani 1 1 d . . .
C24 C 0.05690(14) 0.33388(10) 0.60230(11) 0.0211(4) Uani 1 1 d . . .
C25 C 0.08474(15) 0.39072(10) 0.58384(11) 0.0232(4) Uani 1 1 d . . .
H25 H 0.0346 0.4207 0.5643 0.028 Uiso 1 1 calc R . .
C26 C 0.18455(15) 0.40597(10) 0.59282(12) 0.0250(4) Uani 1 1 d . . .
C27 C 0.25632(15) 0.36129(10) 0.62182(12) 0.0246(4) Uani 1 1 d . . .
H27 H 0.3242 0.3706 0.6282 0.030 Uiso 1 1 calc R . .
C28 C 0.23238(14) 0.30309(10) 0.64198(11) 0.0225(4) Uani 1 1 d . . .
C29 C 0.20942(16) 0.47012(11) 0.57058(13) 0.0305(5) Uani 1 1 d . . .
C30 C 0.15527(18) 0.48084(13) 0.48548(15) 0.0407(6) Uani 1 1 d . . .
H30A H 0.1780 0.4507 0.4552 0.061 Uiso 1 1 calc R . .
H30B H 0.1700 0.5221 0.4714 0.061 Uiso 1 1 calc R . .
H30C H 0.0832 0.4765 0.4754 0.061 Uiso 1 1 calc R . .
C31 C 0.1762(2) 0.51803(12) 0.61826(18) 0.0468(7) Uani 1 1 d . . .
H31A H 0.1040 0.5148 0.6085 0.070 Uiso 1 1 calc R . .
H31B H 0.1924 0.5590 0.6042 0.070 Uiso 1 1 calc R . .
H31C H 0.2108 0.5109 0.6726 0.070 Uiso 1 1 calc R . .
C32 C 0.32181(18) 0.47809(12) 0.58485(16) 0.0401(6) Uani 1 1 d . . .
H32A H 0.3577 0.4714 0.6390 0.060 Uiso 1 1 calc R . .
H32B H 0.3350 0.5196 0.5705 0.060 Uiso 1 1 calc R . .
H32C H 0.3445 0.4484 0.5541 0.060 Uiso 1 1 calc R . .
C33 C 0.31403(15) 0.25654(10) 0.67667(13) 0.0259(5) Uani 1 1 d . . .
H33A H 0.2834 0.2154 0.6695 0.031 Uiso 1 1 calc R . .
H33B H 0.3621 0.2578 0.6475 0.031 Uiso 1 1 calc R . .
C34 C 0.32138(14) 0.26923(9) 0.81476(12) 0.0210(4) Uani 1 1 d . . .
C35 C 0.37204(14) 0.26434(9) 0.76077(12) 0.0224(4) Uani 1 1 d . . .
C36 C 0.47575(15) 0.26120(10) 0.78595(13) 0.0267(5) Uani 1 1 d . . .
H36 H 0.5100 0.2584 0.7493 0.032 Uiso 1 1 calc R . .
C37 C 0.53104(15) 0.26203(10) 0.86330(14) 0.0292(5) Uani 1 1 d . . .
C38 C 0.47793(15) 0.26441(11) 0.91557(13) 0.0295(5) Uani 1 1 d . . .
H38 H 0.5140 0.2644 0.9685 0.035 Uiso 1 1 calc R . .
C39 C 0.37420(15) 0.26675(10) 0.89308(12) 0.0247(4) Uani 1 1 d . . .
C40 C 0.64587(16) 0.25963(13) 0.89172(15) 0.0391(6) Uani 1 1 d . . .
C41 C 0.6819(2) 0.2116(2) 0.9540(2) 0.0873(15) Uani 1 1 d . . .
H41A H 0.6588 0.2222 0.9972 0.131 Uiso 1 1 calc R . .
H41B H 0.7549 0.2101 0.9710 0.131 Uiso 1 1 calc R . .
H41C H 0.6550 0.1716 0.9338 0.131 Uiso 1 1 calc R . .
C42 C 0.68654(19) 0.32211(16) 0.92441(18) 0.0564(8) Uani 1 1 d . . .
H42A H 0.6592 0.3331 0.9653 0.085 Uiso 1 1 calc R . .
H42B H 0.6669 0.3530 0.8839 0.085 Uiso 1 1 calc R . .
H42C H 0.7595 0.3203 0.9449 0.085 Uiso 1 1 calc R . .
C43 C 0.68903(17) 0.24291(13) 0.82771(17) 0.0445(7) Uani 1 1 d . . .
H43A H 0.7619 0.2401 0.8486 0.067 Uiso 1 1 calc R . .
H43B H 0.6709 0.2745 0.7881 0.067 Uiso 1 1 calc R . .
H43C H 0.6619 0.2035 0.8056 0.067 Uiso 1 1 calc R . .
C44 C 0.31886(15) 0.26070(11) 0.95123(12) 0.0288(5) Uani 1 1 d . . .
H44A H 0.2893 0.2192 0.9461 0.035 Uiso 1 1 calc R . .
H44B H 0.3685 0.2634 1.0028 0.035 Uiso 1 1 calc R . .
C45 C 0.08976(17) 0.18805(11) 0.92405(13) 0.0310(5) Uani 1 1 d . . .
H45A H 0.1473 0.1833 0.9702 0.046 Uiso 1 1 calc R . .
H45B H 0.0772 0.1494 0.8957 0.046 Uiso 1 1 calc R . .
H45C H 0.0309 0.1992 0.9384 0.046 Uiso 1 1 calc R . .
C46 C 0.08560(17) 0.18531(11) 0.59850(13) 0.0308(5) Uani 1 1 d . . .
H46A H 0.0244 0.1950 0.5571 0.046 Uiso 1 1 calc R . .
H46B H 0.0769 0.1466 0.6224 0.046 Uiso 1 1 calc R . .
H46C H 0.1414 0.1817 0.5779 0.046 Uiso 1 1 calc R . .
Li1 Li 0.1666(3) 0.36183(17) 0.7754(2) 0.0311(8) Uani 1 1 d . . .
N1 N 0.30178(15) 0.40835(9) 0.80451(13) 0.0382(5) Uani 1 1 d . . .
C47 C 0.37830(18) 0.42766(12) 0.83310(15) 0.0380(6) Uani 1 1 d . . .
C48 C 0.4776(2) 0.45155(18) 0.8716(2) 0.0675(10) Uani 1 1 d . . .
H48A H 0.4738 0.4959 0.8779 0.101 Uiso 1 1 calc R . .
H48B H 0.5215 0.4426 0.8411 0.101 Uiso 1 1 calc R . .
H48C H 0.5043 0.4322 0.9219 0.101 Uiso 1 1 calc R . .
N2 N 0.08706(15) 0.44200(9) 0.76394(13) 0.0374(5) Uani 1 1 d . . .
C49 C 0.02508(18) 0.47655(11) 0.75573(14) 0.0330(5) Uani 1 1 d . . .
C50 C -0.0563(2) 0.52004(14) 0.7448(2) 0.0598(9) Uani 1 1 d . . .
H50A H -0.1049 0.5142 0.6941 0.090 Uiso 1 1 calc R . .
H50B H -0.0298 0.5618 0.7491 0.090 Uiso 1 1 calc R . .
H50C H -0.0888 0.5134 0.7839 0.090 Uiso 1 1 calc R . .
N3 N 0.5342(3) 0.3840(2) 1.0611(2) 0.1184(16) Uani 1 1 d . . .
C51 C 0.6075(3) 0.3715(3) 1.1045(2) 0.0957(16) Uani 1 1 d . . .
C52 C 0.7048(3) 0.3584(3) 1.1580(3) 0.128(2) Uani 1 1 d . . .
H52A H 0.7565 0.3694 1.1352 0.191 Uiso 1 1 calc R . .
H52B H 0.7096 0.3147 1.1703 0.191 Uiso 1 1 calc R . .
H52C H 0.7143 0.3822 1.2047 0.191 Uiso 1 1 calc R . .
N4 N 0.4376(4) 0.5773(3) 0.7457(3) 0.1312(19) Uani 1 1 d . . .
C53 C 0.4883(3) 0.5903(2) 0.7121(4) 0.0979(19) Uani 1 1 d . . .
C54 C 0.5482(3) 0.60619(18) 0.6615(4) 0.145(3) Uani 1 1 d . . .
H54A H 0.5280 0.5802 0.6160 0.218 Uiso 1 1 calc R . .
H54B H 0.6191 0.5997 0.6890 0.218 Uiso 1 1 calc R . .
H54C H 0.5369 0.6492 0.6462 0.218 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.01532(15) 0.02340(18) 0.01946(17) -0.00042(13) 0.00464(12) -0.00337(12)
Cl1 0.0252(3) 0.0244(3) 0.0422(3) 0.0017(2) 0.0085(2) -0.0007(2)
Cl2 0.0207(2) 0.0347(3) 0.0349(3) -0.0036(2) 0.0061(2) -0.0103(2)
O1 0.0224(7) 0.0269(8) 0.0179(7) 0.0024(6) 0.0056(6) -0.0056(6)
O2 0.0135(6) 0.0267(8) 0.0180(7) -0.0005(6) 0.0040(5) -0.0002(5)
O3 0.0219(7) 0.0251(8) 0.0198(7) -0.0036(6) 0.0077(6) -0.0036(6)
O4 0.0125(6) 0.0243(7) 0.0200(7) 0.0011(6) 0.0030(5) -0.0013(5)
C1 0.0198(9) 0.0302(11) 0.0147(10) 0.0008(8) 0.0050(8) -0.0053(8)
C2 0.0199(10) 0.0375(13) 0.0161(10) 0.0011(9) 0.0042(8) -0.0050(9)
C3 0.0206(10) 0.0470(14) 0.0198(11) -0.0048(10) 0.0038(8) -0.0093(10)
C4 0.0307(11) 0.0390(13) 0.0239(12) -0.0084(10) 0.0103(9) -0.0098(10)
C5 0.0270(11) 0.0346(12) 0.0222(11) -0.0023(9) 0.0110(9) -0.0019(9)
C6 0.0196(10) 0.0346(12) 0.0127(10) 0.0004(8) 0.0053(8) -0.0050(8)
C7 0.0536(16) 0.0479(16) 0.0424(16) -0.0216(13) 0.0184(13) -0.0179(13)
C8 0.039(2) 0.038(2) 0.056(3) -0.0143(19) 0.016(2) -0.0143(17)
C9 0.058(3) 0.077(3) 0.041(2) -0.031(2) 0.021(2) -0.035(2)
C10 0.040(2) 0.058(3) 0.132(6) -0.061(4) 0.031(3) -0.013(2)
C8X 0.049(5) 0.064(7) 0.084(9) -0.042(6) 0.012(5) -0.014(5)
C9X 0.066(6) 0.047(5) 0.043(5) -0.021(4) 0.016(4) -0.001(4)
C10X 0.067(6) 0.040(5) 0.058(6) -0.019(4) 0.016(5) -0.021(4)
C11 0.0168(9) 0.0367(12) 0.0196(11) 0.0008(9) 0.0073(8) -0.0017(8)
C12 0.0129(9) 0.0247(10) 0.0225(10) -0.0010(8) 0.0050(8) -0.0030(7)
C13 0.0173(9) 0.0268(11) 0.0199(10) -0.0020(8) 0.0064(8) -0.0053(8)
C14 0.0196(10) 0.0287(11) 0.0239(11) -0.0022(9) 0.0102(8) -0.0009(8)
C15 0.0177(9) 0.0299(11) 0.0275(12) 0.0012(9) 0.0068(8) 0.0013(8)
C16 0.0185(9) 0.0327(12) 0.0195(10) 0.0034(9) 0.0038(8) -0.0002(8)
C17 0.0156(9) 0.0271(11) 0.0197(10) -0.0011(8) 0.0054(8) -0.0019(8)
C18 0.0221(11) 0.0481(15) 0.0321(13) 0.0080(11) 0.0118(9) 0.0118(10)
C19 0.062(2) 0.142(4) 0.0437(19) -0.006(2) 0.0111(16) 0.067(2)
C20 0.0434(16) 0.091(3) 0.081(2) 0.048(2) 0.0321(17) 0.0369(17)
C21 0.0190(13) 0.077(2) 0.120(3) -0.002(2) 0.0110(16) 0.0033(14)
C22 0.0145(9) 0.0367(12) 0.0186(10) -0.0027(9) 0.0037(8) -0.0005(8)
C23 0.0202(9) 0.0289(11) 0.0158(10) -0.0019(8) 0.0068(8) -0.0027(8)
C24 0.0162(9) 0.0331(12) 0.0144(10) -0.0036(8) 0.0056(7) -0.0002(8)
C25 0.0192(9) 0.0313(11) 0.0182(10) 0.0016(8) 0.0047(8) 0.0046(8)
C26 0.0217(10) 0.0344(12) 0.0189(10) 0.0024(9) 0.0066(8) -0.0010(9)
C27 0.0167(9) 0.0366(12) 0.0212(11) 0.0014(9) 0.0069(8) -0.0008(8)
C28 0.0188(9) 0.0327(12) 0.0165(10) 0.0007(8) 0.0063(8) 0.0013(8)
C29 0.0256(11) 0.0330(12) 0.0324(13) 0.0074(10) 0.0084(9) -0.0017(9)
C30 0.0314(12) 0.0465(15) 0.0400(15) 0.0191(12) 0.0053(11) -0.0019(11)
C31 0.0480(16) 0.0357(15) 0.0592(19) -0.0002(13) 0.0206(14) -0.0059(12)
C32 0.0297(12) 0.0422(15) 0.0464(16) 0.0121(12) 0.0091(11) -0.0070(11)
C33 0.0188(10) 0.0337(12) 0.0271(12) 0.0019(9) 0.0099(8) 0.0027(9)
C34 0.0137(9) 0.0211(10) 0.0264(11) 0.0044(8) 0.0035(8) -0.0020(7)
C35 0.0176(9) 0.0222(10) 0.0268(11) 0.0049(8) 0.0062(8) 0.0016(8)
C36 0.0193(10) 0.0282(12) 0.0338(12) 0.0094(9) 0.0097(9) 0.0019(8)
C37 0.0150(9) 0.0307(12) 0.0392(13) 0.0116(10) 0.0044(9) -0.0009(8)
C38 0.0187(10) 0.0362(13) 0.0285(12) 0.0090(10) 0.0000(9) -0.0021(9)
C39 0.0183(9) 0.0279(11) 0.0262(11) 0.0046(9) 0.0047(8) -0.0017(8)
C40 0.0152(10) 0.0561(17) 0.0431(15) 0.0181(12) 0.0048(10) 0.0013(10)
C41 0.0225(14) 0.135(4) 0.101(3) 0.078(3) 0.0149(16) 0.0242(18)
C42 0.0246(13) 0.093(2) 0.0521(18) -0.0171(17) 0.0120(12) -0.0199(14)
C43 0.0179(11) 0.0493(16) 0.0644(19) 0.0018(14) 0.0101(11) 0.0008(10)
C44 0.0199(10) 0.0423(14) 0.0207(11) 0.0064(9) 0.0014(8) -0.0016(9)
C45 0.0314(12) 0.0348(13) 0.0269(12) 0.0086(10) 0.0094(9) -0.0073(10)
C46 0.0329(12) 0.0331(12) 0.0275(12) -0.0117(10) 0.0110(10) -0.0037(10)
Li1 0.0238(18) 0.028(2) 0.041(2) 0.0004(17) 0.0083(16) -0.0019(15)
N1 0.0295(11) 0.0309(11) 0.0501(13) 0.0006(9) 0.0066(9) -0.0040(9)
C47 0.0311(13) 0.0382(14) 0.0453(15) -0.0014(11) 0.0127(11) -0.0030(11)
C48 0.0322(15) 0.088(3) 0.080(2) -0.023(2) 0.0146(15) -0.0179(16)
N2 0.0334(11) 0.0299(11) 0.0513(14) 0.0014(9) 0.0166(10) 0.0011(9)
C49 0.0357(13) 0.0244(12) 0.0399(14) 0.0005(10) 0.0134(11) -0.0028(10)
C50 0.0442(16) 0.0394(16) 0.092(3) 0.0016(16) 0.0153(16) 0.0159(13)
N3 0.060(2) 0.190(5) 0.091(3) -0.054(3) 0.002(2) 0.022(3)
C51 0.0405(19) 0.169(5) 0.072(3) -0.018(3) 0.0097(18) 0.015(2)
C52 0.043(2) 0.232(7) 0.097(4) 0.063(4) 0.008(2) 0.013(3)
N4 0.137(5) 0.138(4) 0.109(4) -0.041(3) 0.025(3) 0.007(4)
C53 0.053(2) 0.059(3) 0.157(5) -0.049(3) -0.002(3) 0.0005(19)
C54 0.056(2) 0.046(2) 0.343(9) -0.045(4) 0.076(4) -0.0091(19)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O4 1.9189(13) . ?
Cr1 O2 1.9224(14) . ?
Cr1 O1 2.0376(14) . ?
Cr1 O3 2.0467(14) . ?
Cr1 Cl2 2.3158(6) . ?
Cr1 Cl1 2.3166(6) . ?
Cr1 Li1 3.034(4) . ?
O1 C1 1.413(3) . ?
O1 C45 1.449(2) . ?
O2 C12 1.341(2) . ?
O2 Li1 1.994(4) . ?
O3 C23 1.412(3) . ?
O3 C46 1.445(3) . ?
O4 C34 1.345(2) . ?
O4 Li1 1.954(4) . ?
C1 C6 1.390(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.392(3) . ?
C2 C44 1.515(3) . ?
C3 C4 1.392(3) . ?
C4 C5 1.400(3) . ?
C4 C7 1.530(3) . ?
C5 C6 1.389(3) . ?
C6 C11 1.525(3) . ?
C7 C8X 1.429(6) . ?
C7 C10 1.447(5) . ?
C7 C10X 1.562(7) . ?
C7 C8 1.564(4) . ?
C7 C9 1.599(5) . ?
C7 C9X 1.644(7) . ?
C11 C13 1.520(3) . ?
C12 C17 1.400(3) . ?
C12 C13 1.400(3) . ?
C13 C14 1.395(3) . ?
C14 C15 1.396(3) . ?
C15 C16 1.396(3) . ?
C15 C18 1.534(3) . ?
C16 C17 1.394(3) . ?
C17 C22 1.521(3) . ?
C18 C19 1.495(4) . ?
C18 C20 1.496(4) . ?
C18 C21 1.563(4) . ?
C22 C24 1.526(3) . ?
C23 C28 1.392(3) . ?
C23 C24 1.395(3) . ?
C24 C25 1.379(3) . ?
C25 C26 1.406(3) . ?
C26 C27 1.388(3) . ?
C26 C29 1.534(3) . ?
C27 C28 1.398(3) . ?
C28 C33 1.520(3) . ?
C29 C30 1.534(3) . ?
C29 C31 1.534(4) . ?
C29 C32 1.534(3) . ?
C33 C35 1.520(3) . ?
C34 C35 1.401(3) . ?
C34 C39 1.404(3) . ?
C35 C36 1.392(3) . ?
C36 C37 1.395(3) . ?
C37 C38 1.396(3) . ?
C37 C40 1.540(3) . ?
C38 C39 1.392(3) . ?
C39 C44 1.519(3) . ?
C40 C41 1.521(4) . ?
C40 C42 1.531(4) . ?
C40 C43 1.534(4) . ?
Li1 N2 2.057(4) . ?
Li1 N1 2.079(4) . ?
N1 C47 1.125(3) . ?
C47 C48 1.455(4) . ?
N2 C49 1.130(3) . ?
C49 C50 1.455(4) . ?
N3 C51 1.125(5) . ?
C51 C52 1.446(5) . ?
N4 C53 1.121(7) . ?
C53 C54 1.484(8) . ?

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 O2 78.90(6) . . ?
O4 Cr1 O1 86.98(6) . . ?
O2 Cr1 O1 86.80(6) . . ?
O4 Cr1 O3 87.09(6) . . ?
O2 Cr1 O3 86.80(6) . . ?
O1 Cr1 O3 172.01(6) . . ?
O4 Cr1 Cl2 172.93(5) . . ?
O2 Cr1 Cl2 94.03(4) . . ?
O1 Cr1 Cl2 92.83(4) . . ?
O3 Cr1 Cl2 92.40(4) . . ?
O4 Cr1 Cl1 92.38(4) . . ?
O2 Cr1 Cl1 171.29(4) . . ?
O1 Cr1 Cl1 92.70(4) . . ?
O3 Cr1 Cl1 92.90(4) . . ?
Cl2 Cr1 Cl1 94.68(2) . . ?
O4 Cr1 Li1 38.83(8) . . ?
O2 Cr1 Li1 40.08(8) . . ?
O1 Cr1 Li1 86.80(9) . . ?
O3 Cr1 Li1 85.22(9) . . ?
Cl2 Cr1 Li1 134.10(7) . . ?
Cl1 Cr1 Li1 131.21(7) . . ?
C1 O1 C45 115.42(16) . . ?
C1 O1 Cr1 117.45(12) . . ?
C45 O1 Cr1 127.14(13) . . ?
C12 O2 Cr1 134.33(12) . . ?
C12 O2 Li1 124.11(17) . . ?
Cr1 O2 Li1 101.54(12) . . ?
C23 O3 C46 115.47(16) . . ?
C23 O3 Cr1 116.69(11) . . ?
C46 O3 Cr1 127.82(13) . . ?
C34 O4 Cr1 134.88(13) . . ?
C34 O4 Li1 121.95(16) . . ?
Cr1 O4 Li1 103.15(12) . . ?
C6 C1 C2 123.0(2) . . ?
C6 C1 O1 118.45(17) . . ?
C2 C1 O1 118.33(18) . . ?
C3 C2 C1 116.9(2) . . ?
C3 C2 C44 120.53(19) . . ?
C1 C2 C44 122.6(2) . . ?
C2 C3 C4 122.6(2) . . ?
C3 C4 C5 117.8(2) . . ?
C3 C4 C7 120.4(2) . . ?
C5 C4 C7 121.8(2) . . ?
C6 C5 C4 122.1(2) . . ?
C5 C6 C1 117.55(19) . . ?
C5 C6 C11 120.45(19) . . ?
C1 C6 C11 121.99(19) . . ?
C8X C7 C4 119.6(5) . . ?
C10 C7 C4 115.7(3) . . ?
C8X C7 C10X 114.5(6) . . ?
C4 C7 C10X 107.3(4) . . ?
C10 C7 C8 111.4(4) . . ?
C4 C7 C8 108.0(2) . . ?
C10 C7 C9 110.8(4) . . ?
C4 C7 C9 106.9(3) . . ?
C8 C7 C9 103.2(3) . . ?
C8X C7 C9X 109.1(5) . . ?
C4 C7 C9X 105.6(4) . . ?
C10X C7 C9X 98.2(5) . . ?
C13 C11 C6 117.74(17) . . ?
O2 C12 C17 119.97(17) . . ?
O2 C12 C13 120.08(17) . . ?
C17 C12 C13 119.86(18) . . ?
C14 C13 C12 119.08(19) . . ?
C14 C13 C11 120.24(18) . . ?
C12 C13 C11 120.33(18) . . ?
C13 C14 C15 122.54(19) . . ?
C16 C15 C14 116.75(18) . . ?
C16 C15 C18 120.83(19) . . ?
C14 C15 C18 122.28(19) . . ?
C17 C16 C15 122.60(19) . . ?
C16 C17 C12 119.12(19) . . ?
C16 C17 C22 120.33(18) . . ?
C12 C17 C22 120.25(17) . . ?
C19 C18 C20 110.9(3) . . ?
C19 C18 C15 113.3(2) . . ?
C20 C18 C15 111.6(2) . . ?
C19 C18 C21 107.0(3) . . ?
C20 C18 C21 105.2(3) . . ?
C15 C18 C21 108.3(2) . . ?
C17 C22 C24 117.82(17) . . ?
C28 C23 C24 122.8(2) . . ?
C28 C23 O3 118.47(18) . . ?
C24 C23 O3 118.51(17) . . ?
C25 C24 C23 117.53(18) . . ?
C25 C24 C22 120.48(18) . . ?
C23 C24 C22 121.99(19) . . ?
C24 C25 C26 122.53(19) . . ?
C27 C26 C25 117.5(2) . . ?
C27 C26 C29 123.13(18) . . ?
C25 C26 C29 119.40(19) . . ?
C26 C27 C28 122.39(19) . . ?
C23 C28 C27 117.29(19) . . ?
C23 C28 C33 122.19(19) . . ?
C27 C28 C33 120.50(18) . . ?
C26 C29 C30 109.38(19) . . ?
C26 C29 C31 109.54(19) . . ?
C30 C29 C31 109.8(2) . . ?
C26 C29 C32 111.69(19) . . ?
C30 C29 C32 108.3(2) . . ?
C31 C29 C32 108.1(2) . . ?
C35 C33 C28 116.65(18) . . ?
O4 C34 C35 120.00(18) . . ?
O4 C34 C39 119.61(18) . . ?
C35 C34 C39 120.31(18) . . ?
C36 C35 C34 119.00(19) . . ?
C36 C35 C33 120.53(19) . . ?
C34 C35 C33 120.21(17) . . ?
C35 C36 C37 122.2(2) . . ?
C36 C37 C38 117.27(19) . . ?
C36 C37 C40 122.6(2) . . ?
C38 C37 C40 120.1(2) . . ?
C39 C38 C37 122.6(2) . . ?
C38 C39 C34 118.5(2) . . ?
C38 C39 C44 120.85(19) . . ?
C34 C39 C44 120.42(18) . . ?
C41 C40 C42 108.9(3) . . ?
C41 C40 C43 107.3(3) . . ?
C42 C40 C43 109.0(2) . . ?
C41 C40 C37 110.3(2) . . ?
C42 C40 C37 109.1(2) . . ?
C43 C40 C37 112.1(2) . . ?
C2 C44 C39 117.67(18) . . ?
O4 Li1 O2 76.37(15) . . ?
O4 Li1 N2 169.6(2) . . ?
O2 Li1 N2 94.62(17) . . ?
O4 Li1 N1 96.86(17) . . ?
O2 Li1 N1 173.2(2) . . ?
N2 Li1 N1 92.09(17) . . ?
O4 Li1 Cr1 38.01(8) . . ?
O2 Li1 Cr1 38.37(8) . . ?
N2 Li1 Cr1 132.88(16) . . ?
N1 Li1 Cr1 134.87(17) . . ?
C47 N1 Li1 166.7(2) . . ?
N1 C47 C48 178.6(3) . . ?
C49 N2 Li1 163.5(2) . . ?
N2 C49 C50 178.8(3) . . ?
N3 C51 C52 176.3(6) . . ?
N4 C53 C54 175.1(6) . . ?

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
O4 Cr1 O1 C1 39.35(13) . . . . ?
O2 Cr1 O1 C1 -39.69(13) . . . . ?
Cl2 Cr1 O1 C1 -133.58(12) . . . . ?
Cl1 Cr1 O1 C1 131.60(12) . . . . ?
Li1 Cr1 O1 C1 0.46(14) . . . . ?
O4 Cr1 O1 C45 -140.70(16) . . . . ?
O2 Cr1 O1 C45 140.25(16) . . . . ?
Cl2 Cr1 O1 C45 46.37(15) . . . . ?
Cl1 Cr1 O1 C45 -48.46(15) . . . . ?
Li1 Cr1 O1 C45 -179.60(17) . . . . ?
O4 Cr1 O2 C12 -179.83(18) . . . . ?
O1 Cr1 O2 C12 -92.29(17) . . . . ?
O3 Cr1 O2 C12 92.51(17) . . . . ?
Cl2 Cr1 O2 C12 0.32(17) . . . . ?
Li1 Cr1 O2 C12 178.9(2) . . . . ?
O4 Cr1 O2 Li1 1.29(13) . . . . ?
O1 Cr1 O2 Li1 88.83(14) . . . . ?
O3 Cr1 O2 Li1 -86.38(14) . . . . ?
Cl2 Cr1 O2 Li1 -178.56(13) . . . . ?
O4 Cr1 O3 C23 -38.64(13) . . . . ?
O2 Cr1 O3 C23 40.40(13) . . . . ?
Cl2 Cr1 O3 C23 134.31(12) . . . . ?
Cl1 Cr1 O3 C23 -130.88(12) . . . . ?
Li1 Cr1 O3 C23 0.24(14) . . . . ?
O4 Cr1 O3 C46 139.73(16) . . . . ?
O2 Cr1 O3 C46 -141.24(16) . . . . ?
Cl2 Cr1 O3 C46 -47.33(16) . . . . ?
Cl1 Cr1 O3 C46 47.49(16) . . . . ?
Li1 Cr1 O3 C46 178.61(17) . . . . ?
O2 Cr1 O4 C34 -179.93(19) . . . . ?
O1 Cr1 O4 C34 92.74(18) . . . . ?
O3 Cr1 O4 C34 -92.62(18) . . . . ?
Cl1 Cr1 O4 C34 0.16(18) . . . . ?
Li1 Cr1 O4 C34 -178.6(3) . . . . ?
O2 Cr1 O4 Li1 -1.32(14) . . . . ?
O1 Cr1 O4 Li1 -88.65(14) . . . . ?
O3 Cr1 O4 Li1 85.99(14) . . . . ?
Cl1 Cr1 O4 Li1 178.77(14) . . . . ?
C45 O1 C1 C6 -92.4(2) . . . . ?
Cr1 O1 C1 C6 87.55(19) . . . . ?
C45 O1 C1 C2 92.3(2) . . . . ?
Cr1 O1 C1 C2 -87.72(19) . . . . ?
C6 C1 C2 C3 2.7(3) . . . . ?
O1 C1 C2 C3 177.73(18) . . . . ?
C6 C1 C2 C44 -177.37(19) . . . . ?
O1 C1 C2 C44 -2.3(3) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C44 C2 C3 C4 179.2(2) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C2 C3 C4 C7 -179.8(2) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C7 C4 C5 C6 179.6(2) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C4 C5 C6 C11 179.70(19) . . . . ?
C2 C1 C6 C5 -2.9(3) . . . . ?
O1 C1 C6 C5 -177.89(18) . . . . ?
C2 C1 C6 C11 178.64(19) . . . . ?
O1 C1 C6 C11 3.6(3) . . . . ?
C3 C4 C7 C8X 3.1(7) . . . . ?
C5 C4 C7 C8X -176.0(6) . . . . ?
C3 C4 C7 C10 -178.0(4) . . . . ?
C5 C4 C7 C10 3.0(5) . . . . ?
C3 C4 C7 C10X 135.7(5) . . . . ?
C5 C4 C7 C10X -43.4(5) . . . . ?
C3 C4 C7 C8 56.3(3) . . . . ?
C5 C4 C7 C8 -122.7(3) . . . . ?
C3 C4 C7 C9 -54.1(3) . . . . ?
C5 C4 C7 C9 126.9(3) . . . . ?
C3 C4 C7 C9X -120.3(4) . . . . ?
C5 C4 C7 C9X 60.7(4) . . . . ?
C5 C6 C11 C13 82.3(3) . . . . ?
C1 C6 C11 C13 -99.2(2) . . . . ?
Cr1 O2 C12 C17 -92.1(2) . . . . ?
Li1 O2 C12 C17 86.6(3) . . . . ?
Cr1 O2 C12 C13 91.5(2) . . . . ?
Li1 O2 C12 C13 -89.8(2) . . . . ?
O2 C12 C13 C14 173.97(18) . . . . ?
C17 C12 C13 C14 -2.5(3) . . . . ?
O2 C12 C13 C11 -12.8(3) . . . . ?
C17 C12 C13 C11 170.77(19) . . . . ?
C6 C11 C13 C14 -135.6(2) . . . . ?
C6 C11 C13 C12 51.3(3) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C11 C13 C14 C15 -171.9(2) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C13 C14 C15 C18 176.1(2) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C18 C15 C16 C17 -176.8(2) . . . . ?
C15 C16 C17 C12 -0.2(3) . . . . ?
C15 C16 C17 C22 173.5(2) . . . . ?
O2 C12 C17 C16 -174.54(18) . . . . ?
C13 C12 C17 C16 1.9(3) . . . . ?
O2 C12 C17 C22 11.7(3) . . . . ?
C13 C12 C17 C22 -171.82(19) . . . . ?
C16 C15 C18 C19 -169.2(3) . . . . ?
C14 C15 C18 C19 15.2(4) . . . . ?
C16 C15 C18 C20 -43.1(3) . . . . ?
C14 C15 C18 C20 141.2(3) . . . . ?
C16 C15 C18 C21 72.3(3) . . . . ?
C14 C15 C18 C21 -103.4(3) . . . . ?
C16 C17 C22 C24 136.9(2) . . . . ?
C12 C17 C22 C24 -49.5(3) . . . . ?
C46 O3 C23 C28 -91.1(2) . . . . ?
Cr1 O3 C23 C28 87.50(19) . . . . ?
C46 O3 C23 C24 94.6(2) . . . . ?
Cr1 O3 C23 C24 -86.81(19) . . . . ?
C28 C23 C24 C25 1.5(3) . . . . ?
O3 C23 C24 C25 175.56(17) . . . . ?
C28 C23 C24 C22 -179.45(19) . . . . ?
O3 C23 C24 C22 -5.4(3) . . . . ?
C17 C22 C24 C25 -81.1(3) . . . . ?
C17 C22 C24 C23 99.9(2) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C22 C24 C25 C26 -179.40(19) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C24 C25 C26 C29 179.7(2) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C29 C26 C27 C28 179.8(2) . . . . ?
C24 C23 C28 C27 -1.9(3) . . . . ?
O3 C23 C28 C27 -176.00(18) . . . . ?
C24 C23 C28 C33 176.68(19) . . . . ?
O3 C23 C28 C33 2.6(3) . . . . ?
C26 C27 C28 C23 1.3(3) . . . . ?
C26 C27 C28 C33 -177.4(2) . . . . ?
C27 C26 C29 C30 119.5(2) . . . . ?
C25 C26 C29 C30 -60.4(3) . . . . ?
C27 C26 C29 C31 -120.0(2) . . . . ?
C25 C26 C29 C31 60.0(3) . . . . ?
C27 C26 C29 C32 -0.3(3) . . . . ?
C25 C26 C29 C32 179.7(2) . . . . ?
C23 C28 C33 C35 -100.3(2) . . . . ?
C27 C28 C33 C35 78.3(3) . . . . ?
Cr1 O4 C34 C35 91.0(2) . . . . ?
Li1 O4 C34 C35 -87.4(3) . . . . ?
Cr1 O4 C34 C39 -92.3(2) . . . . ?
Li1 O4 C34 C39 89.3(3) . . . . ?
O4 C34 C35 C36 172.39(18) . . . . ?
C39 C34 C35 C36 -4.3(3) . . . . ?
O4 C34 C35 C33 -13.4(3) . . . . ?
C39 C34 C35 C33 169.93(19) . . . . ?
C28 C33 C35 C36 -133.0(2) . . . . ?
C28 C33 C35 C34 52.9(3) . . . . ?
C34 C35 C36 C37 0.8(3) . . . . ?
C33 C35 C36 C37 -173.5(2) . . . . ?
C35 C36 C37 C38 1.8(3) . . . . ?
C35 C36 C37 C40 -179.0(2) . . . . ?
C36 C37 C38 C39 -0.9(3) . . . . ?
C40 C37 C38 C39 179.9(2) . . . . ?
C37 C38 C39 C34 -2.6(3) . . . . ?
C37 C38 C39 C44 171.7(2) . . . . ?
O4 C34 C39 C38 -171.55(19) . . . . ?
C35 C34 C39 C38 5.2(3) . . . . ?
O4 C34 C39 C44 14.1(3) . . . . ?
C35 C34 C39 C44 -169.1(2) . . . . ?
C36 C37 C40 C41 -131.5(3) . . . . ?
C38 C37 C40 C41 47.7(4) . . . . ?
C36 C37 C40 C42 108.9(3) . . . . ?
C38 C37 C40 C42 -71.9(3) . . . . ?
C36 C37 C40 C43 -12.0(3) . . . . ?
C38 C37 C40 C43 167.2(2) . . . . ?
C3 C2 C44 C39 -81.2(3) . . . . ?
C1 C2 C44 C39 98.9(3) . . . . ?
C38 C39 C44 C2 132.9(2) . . . . ?
C34 C39 C44 C2 -52.9(3) . . . . ?
C34 O4 Li1 O2 -179.88(15) . . . . ?
Cr1 O4 Li1 O2 1.29(13) . . . . ?
C34 O4 Li1 N2 -149.3(13) . . . . ?
Cr1 O4 Li1 N2 31.8(14) . . . . ?
C34 O4 Li1 N1 -0.2(3) . . . . ?
Cr1 O4 Li1 N1 -179.05(13) . . . . ?
C34 O4 Li1 Cr1 178.8(2) . . . . ?
C12 O2 Li1 O4 179.69(15) . . . . ?
Cr1 O2 Li1 O4 -1.28(13) . . . . ?
C12 O2 Li1 N2 5.0(3) . . . . ?
Cr1 O2 Li1 N2 -176.00(13) . . . . ?
C12 O2 Li1 Cr1 -179.0(2) . . . . ?
O2 Cr1 Li1 O4 178.0(2) . . . . ?
O1 Cr1 Li1 O4 89.15(12) . . . . ?
O3 Cr1 Li1 O4 -91.30(12) . . . . ?
Cl2 Cr1 Li1 O4 179.99(8) . . . . ?
Cl1 Cr1 Li1 O4 -1.64(18) . . . . ?
O4 Cr1 Li1 O2 -178.0(2) . . . . ?
O1 Cr1 Li1 O2 -88.84(12) . . . . ?
O3 Cr1 Li1 O2 90.71(12) . . . . ?
Cl2 Cr1 Li1 O2 2.00(18) . . . . ?
Cl1 Cr1 Li1 O2 -179.62(7) . . . . ?
O4 Cr1 Li1 N2 -172.5(3) . . . . ?
O2 Cr1 Li1 N2 5.45(17) . . . . ?
O1 Cr1 Li1 N2 -83.4(2) . . . . ?
O3 Cr1 Li1 N2 96.2(2) . . . . ?
Cl2 Cr1 Li1 N2 7.5(3) . . . . ?
Cl1 Cr1 Li1 N2 -174.17(18) . . . . ?
O4 Cr1 Li1 N1 1.33(18) . . . . ?
O2 Cr1 Li1 N1 179.3(4) . . . . ?
O1 Cr1 Li1 N1 90.5(3) . . . . ?
O3 Cr1 Li1 N1 -90.0(3) . . . . ?
Cl2 Cr1 Li1 N1 -178.68(19) . . . . ?
Cl1 Cr1 Li1 N1 -0.3(3) . . . . ?
O4 Li1 N1 C47 -57.4(11) . . . . ?
N2 Li1 N1 C47 117.3(10) . . . . ?
Cr1 Li1 N1 C47 -58.2(11) . . . . ?
O4 Li1 N2 C49 -23(2) . . . . ?
O2 Li1 N2 C49 6.2(9) . . . . ?
N1 Li1 N2 C49 -172.8(8) . . . . ?
Cr1 Li1 N2 C49 2.8(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.069

data_7
_database_code_depnum_ccdc_archive 'CCDC 697241'

_chemical_name_common            'Conmpound 7'
_chemical_melting_point          ?
_chemical_formula_structural     '[Cr(di-propyl-calix-4)Cl2.Li(NCMe)2].3(MeCN)'
_chemical_formula_moiety         'C54 H72 Cl2 Cr Li N2 O4, 3(C2 H3 N)'
_chemical_formula_sum            'C60 H81 Cl2 Cr Li N5 O4'
_chemical_formula_weight         1066.14

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'B -1'
_symmetry_space_group_name_Hall  '-B 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y, z+1/2'
'-x, -y, -z'
'-x+1/2, -y, -z+1/2'

_cell_length_a                   13.7888(3)
_cell_length_b                   20.6256(4)
_cell_length_c                   21.5347(4)
_cell_angle_alpha                93.354(2)
_cell_angle_beta                 100.909(2)
_cell_angle_gamma                96.853(2)
_cell_volume                     5950.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            blue-grey
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2276
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      140(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice \f and \w scans'
_diffrn_detector_area_resol_mean 16.0050

_diffrn_reflns_number            39496
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         27.50
_reflns_number_total             13465
_reflns_number_gt                8815
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al</i>, 1993)'
_computing_publication_material  
;
SHELXL-97 (Sheldrick, 2008), PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen <i>et al.</i>, 2004)
;

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13465
_refine_ls_number_parameters     719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1587
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

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 0.27581(3) 0.219359(19) 0.563037(18) 0.01925(11) Uani 1 1 d . . .
Cl1 Cl 0.11398(5) 0.16497(3) 0.54825(3) 0.03420(18) Uani 1 1 d . . .
Cl2 Cl 0.26842(6) 0.22500(4) 0.45582(3) 0.03741(19) Uani 1 1 d . . .
C103 C 0.0489(3) 0.4059(2) 0.4727(2) 0.0869(17) Uani 1 1 d . . .
H10A H 0.0587 0.4429 0.4485 0.130 Uiso 1 1 calc R . .
H10B H 0.0144 0.4173 0.5057 0.130 Uiso 1 1 calc R . .
H10C H 0.0101 0.3698 0.4455 0.130 Uiso 1 1 calc R . .
C102 C 0.1495(3) 0.38655(19) 0.5021(2) 0.0807(16) Uani 1 1 d . . .
H10D H 0.1852 0.3765 0.4688 0.097 Uiso 1 1 calc R . .
H10E H 0.1886 0.4230 0.5298 0.097 Uiso 1 1 calc R . .
C101 C 0.1378(2) 0.33084(16) 0.53780(15) 0.0407(8) Uani 1 1 d . . .
H10F H 0.1018 0.2943 0.5089 0.049 Uiso 1 1 calc R . .
H10G H 0.0964 0.3403 0.5681 0.049 Uiso 1 1 calc R . .
O1 O 0.22929(12) 0.30995(8) 0.57250(8) 0.0222(4) Uani 1 1 d . . .
C11 C 0.28232(18) 0.35316(12) 0.62491(11) 0.0197(5) Uani 1 1 d . . .
C12 C 0.25313(18) 0.34949(12) 0.68291(12) 0.0194(5) Uani 1 1 d . . .
C13 C 0.30829(18) 0.39176(12) 0.73353(11) 0.0199(5) Uani 1 1 d . . .
H13 H 0.2897 0.3905 0.7728 0.024 Uiso 1 1 calc R . .
C14 C 0.38989(18) 0.43559(12) 0.72759(12) 0.0207(5) Uani 1 1 d . . .
C141 C 0.4507(2) 0.48275(13) 0.78230(12) 0.0266(6) Uani 1 1 d . . .
C142 C 0.5542(2) 0.46179(17) 0.80155(16) 0.0466(9) Uani 1 1 d . . .
H14A H 0.5928 0.4913 0.8359 0.070 Uiso 1 1 calc R . .
H14B H 0.5869 0.4627 0.7660 0.070 Uiso 1 1 calc R . .
H14C H 0.5478 0.4181 0.8149 0.070 Uiso 1 1 calc R . .
C143 C 0.4616(3) 0.55241(14) 0.76105(16) 0.0453(8) Uani 1 1 d . . .
H14D H 0.5002 0.5819 0.7955 0.068 Uiso 1 1 calc R . .
H14E H 0.3969 0.5657 0.7487 0.068 Uiso 1 1 calc R . .
H14F H 0.4948 0.5533 0.7256 0.068 Uiso 1 1 calc R . .
C144 C 0.4000(2) 0.48470(16) 0.83970(13) 0.0369(7) Uani 1 1 d . . .
H14G H 0.4404 0.5147 0.8730 0.055 Uiso 1 1 calc R . .
H14H H 0.3921 0.4417 0.8544 0.055 Uiso 1 1 calc R . .
H14I H 0.3358 0.4989 0.8276 0.055 Uiso 1 1 calc R . .
C15 C 0.41782(19) 0.43482(12) 0.66846(12) 0.0213(5) Uani 1 1 d . . .
H15 H 0.4737 0.4628 0.6639 0.026 Uiso 1 1 calc R . .
C16 C 0.36561(18) 0.39402(11) 0.61633(11) 0.0193(5) Uani 1 1 d . . .
C17 C 0.4003(2) 0.39549(13) 0.55367(12) 0.0245(6) Uani 1 1 d . . .
H17A H 0.3433 0.3798 0.5201 0.029 Uiso 1 1 calc R . .
H17B H 0.4211 0.4409 0.5475 0.029 Uiso 1 1 calc R . .
O2 O 0.40872(12) 0.26392(8) 0.58727(7) 0.0174(3) Uani 1 1 d . . .
C21 C 0.47786(18) 0.29032(12) 0.55658(11) 0.0199(5) Uani 1 1 d . . .
C22 C 0.4839(2) 0.35673(12) 0.54507(12) 0.0240(6) Uani 1 1 d . . .
C23 C 0.5619(2) 0.38440(14) 0.51895(15) 0.0384(7) Uani 1 1 d . . .
H23 H 0.5668 0.4288 0.5126 0.046 Uiso 1 1 calc R . .
C24 C 0.6330(2) 0.34824(15) 0.50186(18) 0.0473(9) Uani 1 1 d . . .
C241 C 0.7145(4) 0.38077(18) 0.4700(3) 0.0870(18) Uani 1 1 d . . .
C242 C 0.7691(3) 0.33308(19) 0.4408(2) 0.0744(14) Uani 1 1 d . . .
H24A H 0.7221 0.2995 0.4148 0.112 Uiso 1 1 calc R . .
H24B H 0.8104 0.3135 0.4736 0.112 Uiso 1 1 calc R . .
H24C H 0.8100 0.3554 0.4151 0.112 Uiso 1 1 calc R . .
C243 C 0.7756(4) 0.4347(2) 0.5108(3) 0.107(2) Uani 1 1 d . . .
H24D H 0.7335 0.4622 0.5274 0.161 Uiso 1 1 calc R . .
H24E H 0.8163 0.4598 0.4868 0.161 Uiso 1 1 calc R . .
H24F H 0.8176 0.4178 0.5452 0.161 Uiso 1 1 calc R . .
C244 C 0.6608(5) 0.4131(3) 0.4073(3) 0.119(3) Uani 1 1 d . . .
H24G H 0.6195 0.3793 0.3782 0.179 Uiso 1 1 calc R . .
H24H H 0.7108 0.4346 0.3871 0.179 Uiso 1 1 calc R . .
H24I H 0.6205 0.4445 0.4197 0.179 Uiso 1 1 calc R . .
C25 C 0.6239(2) 0.28192(14) 0.51284(16) 0.0390(7) Uani 1 1 d . . .
H25 H 0.6705 0.2566 0.5019 0.047 Uiso 1 1 calc R . .
C26 C 0.54736(19) 0.25251(12) 0.53953(12) 0.0230(5) Uani 1 1 d . . .
C27 C 0.53269(19) 0.17883(12) 0.54256(12) 0.0226(5) Uani 1 1 d . . .
H27A H 0.5918 0.1622 0.5334 0.027 Uiso 1 1 calc R . .
H27B H 0.4775 0.1605 0.5088 0.027 Uiso 1 1 calc R . .
C303 C 0.3093(2) -0.01508(14) 0.44155(14) 0.0396(7) Uani 1 1 d . . .
H30A H 0.3516 -0.0295 0.4143 0.059 Uiso 1 1 calc R . .
H30B H 0.2466 -0.0084 0.4163 0.059 Uiso 1 1 calc R . .
H30C H 0.2984 -0.0478 0.4703 0.059 Uiso 1 1 calc R . .
C302 C 0.3592(2) 0.04900(14) 0.47918(14) 0.0347(7) Uani 1 1 d . . .
H30D H 0.4229 0.0425 0.5043 0.042 Uiso 1 1 calc R . .
H30E H 0.3712 0.0820 0.4502 0.042 Uiso 1 1 calc R . .
C301 C 0.2943(2) 0.07208(14) 0.52178(14) 0.0335(7) Uani 1 1 d . . .
H30F H 0.2313 0.0790 0.4959 0.040 Uiso 1 1 calc R . .
H30G H 0.2806 0.0379 0.5492 0.040 Uiso 1 1 calc R . .
O3 O 0.33710(13) 0.13257(8) 0.56137(8) 0.0217(4) Uani 1 1 d . . .
C31 C 0.4178(2) 0.12845(12) 0.61140(11) 0.0219(5) Uani 1 1 d . . .
C32 C 0.5127(2) 0.15263(12) 0.60390(11) 0.0230(5) Uani 1 1 d . . .
C33 C 0.5908(2) 0.15214(13) 0.65441(13) 0.0364(7) Uani 1 1 d . . .
H33 H 0.6550 0.1679 0.6499 0.044 Uiso 1 1 calc R . .
C34 C 0.5769(3) 0.12872(15) 0.71225(14) 0.0505(10) Uani 1 1 d . . .
C341 C 0.6669(4) 0.12875(18) 0.76565(18) 0.0850(18) Uani 1 1 d . . .
C342 C 0.7150(4) 0.19950(18) 0.78570(18) 0.0752(15) Uani 1 1 d . . .
H34A H 0.6679 0.2239 0.8010 0.113 Uiso 1 1 calc R . .
H34B H 0.7346 0.2192 0.7499 0.113 Uiso 1 1 calc R . .
H34C H 0.7725 0.1998 0.8188 0.113 Uiso 1 1 calc R . .
C343 C 0.7421(4) 0.0896(2) 0.7411(3) 0.134(3) Uani 1 1 d . . .
H34D H 0.7121 0.0452 0.7289 0.202 Uiso 1 1 calc R . .
H34E H 0.8000 0.0903 0.7740 0.202 Uiso 1 1 calc R . .
H34F H 0.7612 0.1090 0.7050 0.202 Uiso 1 1 calc R . .
C344 C 0.6358(6) 0.0981(2) 0.8243(2) 0.139(3) Uani 1 1 d . . .
H34G H 0.6071 0.0533 0.8128 0.208 Uiso 1 1 calc R . .
H34H H 0.5878 0.1222 0.8388 0.208 Uiso 1 1 calc R . .
H34I H 0.6935 0.0999 0.8576 0.208 Uiso 1 1 calc R . .
C35 C 0.4803(4) 0.10688(15) 0.71742(13) 0.0541(12) Uani 1 1 d . . .
H35 H 0.4695 0.0912 0.7555 0.065 Uiso 1 1 calc R . .
C36 C 0.3986(3) 0.10715(13) 0.66863(13) 0.0363(8) Uani 1 1 d . . .
C37 C 0.2943(3) 0.08508(14) 0.67861(17) 0.0541(11) Uani 1 1 d . . .
H37A H 0.2960 0.0459 0.7013 0.065 Uiso 1 1 calc R . .
H37B H 0.2515 0.0730 0.6373 0.065 Uiso 1 1 calc R . .
O4 O 0.29693(12) 0.21912(8) 0.65365(7) 0.0186(4) Uani 1 1 d . . .
C41 C 0.2419(2) 0.19744(12) 0.69502(11) 0.0228(5) Uani 1 1 d . . .
C42 C 0.2464(3) 0.13442(13) 0.71459(14) 0.0410(8) Uani 1 1 d . . .
C43 C 0.1970(3) 0.11525(15) 0.76246(17) 0.0610(12) Uani 1 1 d . . .
H43 H 0.2008 0.0734 0.7758 0.073 Uiso 1 1 calc R . .
C44 C 0.1421(3) 0.15604(14) 0.79114(15) 0.0466(9) Uani 1 1 d . . .
C441 C 0.0894(4) 0.13247(16) 0.8441(2) 0.0742(15) Uani 1 1 d . . .
C442 C 0.1680(5) 0.1249(3) 0.9018(2) 0.124(3) Uani 1 1 d . . .
H44A H 0.1362 0.1101 0.9353 0.185 Uiso 1 1 calc R . .
H44B H 0.2082 0.1664 0.9155 0.185 Uiso 1 1 calc R . .
H44C H 0.2094 0.0935 0.8910 0.185 Uiso 1 1 calc R . .
C443 C 0.0243(5) 0.06601(18) 0.8211(3) 0.146(3) Uani 1 1 d . . .
H44D H -0.0093 0.0515 0.8540 0.218 Uiso 1 1 calc R . .
H44E H 0.0658 0.0342 0.8113 0.218 Uiso 1 1 calc R . .
H44F H -0.0240 0.0710 0.7839 0.218 Uiso 1 1 calc R . .
C444 C 0.0210(3) 0.18055(16) 0.86246(18) 0.0664(13) Uani 1 1 d . . .
H44G H -0.0111 0.1637 0.8951 0.100 Uiso 1 1 calc R . .
H44H H -0.0285 0.1860 0.8260 0.100 Uiso 1 1 calc R . .
H44I H 0.0598 0.2221 0.8778 0.100 Uiso 1 1 calc R . .
C45 C 0.1354(2) 0.21733(13) 0.76862(12) 0.0288(6) Uani 1 1 d . . .
H45 H 0.0973 0.2451 0.7860 0.035 Uiso 1 1 calc R . .
C46 C 0.18391(19) 0.23879(12) 0.72071(12) 0.0218(5) Uani 1 1 d . . .
C47 C 0.16449(19) 0.30256(13) 0.69250(12) 0.0244(6) Uani 1 1 d . . .
H47A H 0.1290 0.3258 0.7195 0.029 Uiso 1 1 calc R . .
H47B H 0.1200 0.2920 0.6516 0.029 Uiso 1 1 calc R . .
Li1 Li 0.4324(4) 0.2658(2) 0.6822(2) 0.0296(10) Uani 1 1 d . . .
N1 N 0.4420(2) 0.25658(13) 0.78096(12) 0.0428(7) Uani 1 1 d . . .
C51 C 0.4481(3) 0.23739(15) 0.82951(15) 0.0468(9) Uani 1 1 d . . .
C52 C 0.4564(4) 0.2116(2) 0.89208(18) 0.0825(15) Uani 1 1 d . . .
H52A H 0.5252 0.2096 0.9097 0.124 Uiso 1 1 calc R . .
H52B H 0.4197 0.1685 0.8878 0.124 Uiso 1 1 calc R . .
H52C H 0.4297 0.2399 0.9197 0.124 Uiso 1 1 calc R . .
N2 N 0.5758(2) 0.31729(13) 0.69663(12) 0.0370(6) Uani 1 1 d . . .
C61 C 0.6446(2) 0.35249(15) 0.69430(14) 0.0356(7) Uani 1 1 d . . .
C62 C 0.7309(3) 0.39801(19) 0.6909(2) 0.0610(11) Uani 1 1 d . . .
H62A H 0.7117 0.4302 0.6621 0.092 Uiso 1 1 calc R . .
H62B H 0.7795 0.3748 0.6759 0.092 Uiso 1 1 calc R . .
H62C H 0.7591 0.4194 0.7323 0.092 Uiso 1 1 calc R . .
N7 N 0.3596(3) 0.4572(2) 0.3740(2) 0.0867(12) Uani 1 1 d . . .
C71 C 0.3720(3) 0.4047(2) 0.37110(18) 0.0596(10) Uani 1 1 d . . .
C72 C 0.3927(5) 0.3380(2) 0.3679(2) 0.0896(17) Uani 1 1 d . . .
H72A H 0.4012 0.3254 0.3258 0.134 Uiso 1 1 calc R . .
H72B H 0.3382 0.3098 0.3778 0.134 Uiso 1 1 calc R . .
H72C H 0.4526 0.3344 0.3978 0.134 Uiso 1 1 calc R . .
N8 N 0.5942(5) -0.0328(3) 0.1334(4) 0.075(2) Uani 0.50 1 d P . .
C81 C 0.5512(5) 0.0108(4) 0.1412(3) 0.0466(17) Uani 0.50 1 d P . .
C82 C 0.5000(5) 0.0656(4) 0.1519(3) 0.0487(17) Uani 0.50 1 d P . .
H82A H 0.4553 0.0547 0.1801 0.073 Uiso 0.50 1 calc PR . .
H82B H 0.4628 0.0760 0.1123 0.073 Uiso 0.50 1 calc PR . .
H82C H 0.5475 0.1026 0.1706 0.073 Uiso 0.50 1 calc PR . .
N83 N 0.6268(6) -0.0676(4) 0.0401(5) 0.100(3) Uani 0.50 1 d P . .
C84 C 0.5643(6) -0.0368(4) 0.0403(4) 0.058(2) Uani 0.50 1 d P . .
C85 C 0.4855(6) 0.0023(4) 0.0409(4) 0.063(2) Uani 0.50 1 d P . .
H85A H 0.4510 0.0049 -0.0018 0.095 Uiso 0.50 1 calc PR . .
H85B H 0.5129 0.0455 0.0597 0.095 Uiso 0.50 1 calc PR . .
H85C H 0.4399 -0.0173 0.0652 0.095 Uiso 0.50 1 calc PR . .
N9 N 0.3819(7) 0.2724(5) 0.1897(5) 0.087(3) Uani 0.50 1 d P A 1
C91 C 0.3967(6) 0.2271(5) 0.1641(5) 0.064(2) Uani 0.50 1 d P A 1
C92 C 0.4187(6) 0.1671(4) 0.1364(4) 0.068(2) Uani 0.50 1 d P A 1
H92A H 0.4194 0.1711 0.0923 0.102 Uiso 0.50 1 calc PR A 1
H92B H 0.3687 0.1319 0.1405 0.102 Uiso 0.50 1 calc PR A 1
H92C H 0.4827 0.1582 0.1578 0.102 Uiso 0.50 1 calc PR A 1
N93 N 0.3891(9) 0.2983(9) 0.1326(10) 0.203(10) Uani 0.50 1 d P B 2
C94 C 0.3807(7) 0.2539(6) 0.1044(7) 0.093(4) Uani 0.50 1 d P B 2
C95 C 0.3665(6) 0.1953(5) 0.0668(5) 0.073(3) Uani 0.50 1 d P B 2
H95A H 0.3411 0.1603 0.0893 0.109 Uiso 0.50 1 calc PR B 2
H95B H 0.4289 0.1865 0.0568 0.109 Uiso 0.50 1 calc PR B 2
H95C H 0.3197 0.1984 0.0283 0.109 Uiso 0.50 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0217(2) 0.0180(2) 0.0167(2) -0.00126(15) 0.00412(15) -0.00206(16)
Cl1 0.0238(3) 0.0312(4) 0.0435(4) -0.0091(3) 0.0074(3) -0.0077(3)
Cl2 0.0459(4) 0.0468(5) 0.0158(3) -0.0010(3) 0.0017(3) -0.0005(4)
C103 0.068(3) 0.047(2) 0.121(4) 0.011(2) -0.052(3) 0.019(2)
C102 0.065(3) 0.039(2) 0.114(4) 0.024(2) -0.044(3) 0.004(2)
C101 0.0292(16) 0.048(2) 0.0402(17) 0.0127(15) -0.0099(13) 0.0085(15)
O1 0.0207(9) 0.0229(9) 0.0215(9) 0.0039(7) -0.0005(7) 0.0032(7)
C11 0.0208(12) 0.0152(12) 0.0226(12) 0.0031(10) 0.0012(10) 0.0048(10)
C12 0.0185(12) 0.0159(12) 0.0262(13) 0.0061(10) 0.0061(10) 0.0070(10)
C13 0.0226(13) 0.0169(12) 0.0222(12) 0.0046(10) 0.0071(10) 0.0057(10)
C14 0.0236(13) 0.0142(12) 0.0262(13) 0.0015(10) 0.0069(10) 0.0067(10)
C141 0.0262(14) 0.0234(14) 0.0299(14) -0.0039(11) 0.0076(11) 0.0017(11)
C142 0.0299(16) 0.047(2) 0.056(2) -0.0214(16) -0.0021(15) 0.0042(15)
C143 0.065(2) 0.0207(15) 0.0495(19) -0.0114(13) 0.0231(17) -0.0065(15)
C144 0.0360(17) 0.0414(18) 0.0303(15) -0.0070(13) 0.0072(13) -0.0027(14)
C15 0.0215(13) 0.0125(12) 0.0327(14) 0.0032(10) 0.0121(11) 0.0017(10)
C16 0.0223(13) 0.0137(12) 0.0241(13) 0.0050(10) 0.0077(10) 0.0053(10)
C17 0.0315(14) 0.0194(13) 0.0266(13) 0.0076(10) 0.0122(11) 0.0057(11)
O2 0.0203(9) 0.0160(8) 0.0157(8) 0.0014(6) 0.0051(7) -0.0007(7)
C21 0.0221(12) 0.0202(13) 0.0168(12) 0.0007(9) 0.0056(10) -0.0016(10)
C22 0.0293(14) 0.0192(13) 0.0256(13) 0.0013(10) 0.0128(11) 0.0004(11)
C23 0.0489(19) 0.0170(14) 0.058(2) 0.0050(13) 0.0357(16) -0.0008(13)
C24 0.0469(19) 0.0218(15) 0.084(3) 0.0014(16) 0.0461(19) -0.0044(14)
C241 0.093(3) 0.0259(19) 0.174(5) 0.008(2) 0.110(4) 0.002(2)
C242 0.070(3) 0.046(2) 0.127(4) 0.004(2) 0.079(3) -0.008(2)
C243 0.081(3) 0.051(3) 0.202(6) -0.035(3) 0.100(4) -0.034(2)
C244 0.147(5) 0.095(4) 0.173(6) 0.078(4) 0.133(5) 0.048(4)
C25 0.0345(16) 0.0231(15) 0.066(2) -0.0040(14) 0.0318(15) 0.0000(13)
C26 0.0250(13) 0.0175(13) 0.0276(13) 0.0008(10) 0.0099(11) -0.0004(11)
C27 0.0246(13) 0.0196(13) 0.0252(13) -0.0007(10) 0.0102(10) 0.0018(11)
C303 0.054(2) 0.0260(15) 0.0364(17) -0.0140(13) 0.0086(14) 0.0040(14)
C302 0.0355(16) 0.0313(16) 0.0364(16) -0.0129(12) 0.0114(13) 0.0014(13)
C301 0.0362(16) 0.0222(14) 0.0397(16) -0.0142(12) 0.0133(13) -0.0075(12)
O3 0.0264(9) 0.0153(9) 0.0230(9) -0.0060(7) 0.0089(7) -0.0023(7)
C31 0.0370(15) 0.0122(12) 0.0183(12) -0.0011(9) 0.0099(11) 0.0053(11)
C32 0.0352(15) 0.0139(12) 0.0198(12) -0.0021(10) 0.0037(11) 0.0071(11)
C33 0.0496(19) 0.0208(14) 0.0331(16) -0.0093(12) -0.0098(14) 0.0160(14)
C34 0.099(3) 0.0203(16) 0.0256(16) -0.0070(12) -0.0153(18) 0.0289(19)
C341 0.152(5) 0.034(2) 0.045(2) -0.0158(16) -0.053(3) 0.041(2)
C342 0.120(4) 0.042(2) 0.045(2) -0.0172(17) -0.039(2) 0.033(2)
C343 0.165(5) 0.082(3) 0.115(4) -0.060(3) -0.106(4) 0.094(4)
C344 0.285(9) 0.042(3) 0.046(3) 0.011(2) -0.074(4) 0.017(4)
C35 0.134(4) 0.0200(16) 0.0142(14) 0.0048(11) 0.0162(19) 0.031(2)
C36 0.079(2) 0.0140(13) 0.0270(15) 0.0045(11) 0.0303(15) 0.0173(14)
C37 0.112(3) 0.0126(14) 0.060(2) 0.0063(14) 0.070(2) 0.0109(17)
O4 0.0254(9) 0.0149(8) 0.0167(8) 0.0017(6) 0.0091(7) 0.0002(7)
C41 0.0356(15) 0.0151(12) 0.0185(12) -0.0007(9) 0.0115(11) -0.0020(11)
C42 0.080(2) 0.0151(14) 0.0418(17) 0.0042(12) 0.0448(17) 0.0096(15)
C43 0.128(4) 0.0164(15) 0.065(2) 0.0142(15) 0.078(2) 0.0182(19)
C44 0.089(3) 0.0178(14) 0.0486(19) 0.0027(13) 0.0537(19) 0.0042(16)
C441 0.153(4) 0.0223(17) 0.083(3) 0.0171(18) 0.101(3) 0.024(2)
C442 0.248(8) 0.100(4) 0.096(4) 0.072(3) 0.138(5) 0.120(5)
C443 0.269(8) 0.0209(19) 0.207(6) -0.005(3) 0.223(6) -0.012(3)
C444 0.124(4) 0.0283(18) 0.073(3) 0.0066(17) 0.084(3) 0.012(2)
C45 0.0420(16) 0.0179(13) 0.0301(14) -0.0033(11) 0.0205(12) -0.0008(12)
C46 0.0262(13) 0.0143(12) 0.0250(13) -0.0007(10) 0.0099(10) -0.0036(10)
C47 0.0209(13) 0.0236(14) 0.0295(14) 0.0038(11) 0.0079(11) 0.0011(11)
Li1 0.034(3) 0.030(3) 0.023(2) 0.0018(19) 0.0015(19) 0.003(2)
N1 0.0562(18) 0.0433(16) 0.0259(14) -0.0017(12) 0.0011(12) 0.0081(14)
C51 0.076(3) 0.0294(17) 0.0311(18) -0.0046(13) 0.0021(16) 0.0079(17)
C52 0.155(5) 0.052(3) 0.037(2) 0.0142(18) 0.010(2) 0.006(3)
N2 0.0355(15) 0.0337(15) 0.0369(14) -0.0063(11) -0.0024(11) 0.0050(12)
C61 0.0331(17) 0.0328(17) 0.0379(17) -0.0078(13) -0.0008(13) 0.0100(14)
C62 0.039(2) 0.051(2) 0.091(3) -0.004(2) 0.013(2) -0.0021(17)
N7 0.109(3) 0.055(2) 0.104(3) 0.004(2) 0.044(3) 0.011(2)
C71 0.085(3) 0.044(2) 0.054(2) 0.0044(18) 0.034(2) -0.009(2)
C72 0.174(6) 0.040(2) 0.064(3) 0.006(2) 0.051(3) 0.004(3)
N8 0.048(4) 0.053(4) 0.118(7) 0.016(4) 0.001(4) 0.004(3)
C81 0.033(4) 0.053(4) 0.052(4) 0.025(3) 0.004(3) -0.004(3)
C82 0.038(4) 0.056(5) 0.055(4) 0.026(4) 0.013(3) 0.000(3)
N83 0.049(5) 0.060(5) 0.177(10) 0.031(6) -0.007(5) -0.008(4)
C84 0.043(4) 0.046(4) 0.076(5) 0.017(4) -0.001(4) -0.010(4)
C85 0.070(5) 0.039(4) 0.085(6) 0.010(4) 0.023(5) 0.006(4)
N9 0.078(6) 0.083(6) 0.102(7) 0.004(6) 0.008(6) 0.030(5)
C91 0.035(4) 0.076(7) 0.080(6) 0.002(6) 0.011(4) 0.006(4)
C92 0.052(5) 0.086(6) 0.063(5) -0.014(4) 0.026(4) -0.013(4)
N93 0.079(8) 0.232(18) 0.254(19) -0.164(17) -0.049(11) 0.064(10)
C94 0.046(5) 0.084(8) 0.141(11) -0.024(8) 0.001(6) 0.024(5)
C95 0.046(5) 0.075(6) 0.110(7) 0.027(6) 0.027(5) 0.029(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O2 1.9120(16) . ?
Cr1 O4 1.9181(16) . ?
Cr1 O1 2.0580(17) . ?
Cr1 O3 2.0699(17) . ?
Cr1 Cl2 2.3022(7) . ?
Cr1 Cl1 2.3304(8) . ?
Cr1 Li1 3.048(5) . ?
C103 C102 1.521(5) . ?
C103 H10A 0.9600 . ?
C103 H10B 0.9600 . ?
C103 H10C 0.9600 . ?
C102 C101 1.429(5) . ?
C102 H10D 0.9700 . ?
C102 H10E 0.9700 . ?
C101 O1 1.465(3) . ?
C101 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
O1 C11 1.420(3) . ?
C11 C12 1.386(3) . ?
C11 C16 1.390(3) . ?
C12 C13 1.394(3) . ?
C12 C47 1.520(3) . ?
C13 C14 1.387(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.398(3) . ?
C14 C141 1.528(4) . ?
C141 C142 1.530(4) . ?
C141 C144 1.532(4) . ?
C141 C143 1.532(4) . ?
C142 H14A 0.9600 . ?
C142 H14B 0.9600 . ?
C142 H14C 0.9600 . ?
C143 H14D 0.9600 . ?
C143 H14E 0.9600 . ?
C143 H14F 0.9600 . ?
C144 H14G 0.9600 . ?
C144 H14H 0.9600 . ?
C144 H14I 0.9600 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.515(3) . ?
C17 C22 1.512(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O2 C21 1.341(3) . ?
O2 Li1 2.006(5) . ?
C21 C26 1.393(3) . ?
C21 C22 1.402(3) . ?
C22 C23 1.385(4) . ?
C23 C24 1.390(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.397(4) . ?
C24 C241 1.534(4) . ?
C241 C243 1.450(7) . ?
C241 C242 1.487(5) . ?
C241 C244 1.631(8) . ?
C242 H24A 0.9600 . ?
C242 H24B 0.9600 . ?
C242 H24C 0.9600 . ?
C243 H24D 0.9600 . ?
C243 H24E 0.9600 . ?
C243 H24F 0.9600 . ?
C244 H24G 0.9600 . ?
C244 H24H 0.9600 . ?
C244 H24I 0.9600 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.516(3) . ?
C27 C32 1.516(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C303 C302 1.524(4) . ?
C303 H30A 0.9600 . ?
C303 H30B 0.9600 . ?
C303 H30C 0.9600 . ?
C302 C301 1.493(4) . ?
C302 H30D 0.9700 . ?
C302 H30E 0.9700 . ?
C301 O3 1.463(3) . ?
C301 H30F 0.9700 . ?
C301 H30G 0.9700 . ?
O3 C31 1.409(3) . ?
C31 C32 1.387(4) . ?
C31 C36 1.393(3) . ?
C32 C33 1.380(4) . ?
C33 C34 1.400(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(6) . ?
C34 C341 1.524(5) . ?
C341 C342 1.531(5) . ?
C341 C343 1.538(7) . ?
C341 C344 1.553(8) . ?
C342 H34A 0.9600 . ?
C342 H34B 0.9600 . ?
C342 H34C 0.9600 . ?
C343 H34D 0.9600 . ?
C343 H34E 0.9600 . ?
C343 H34F 0.9600 . ?
C344 H34G 0.9600 . ?
C344 H34H 0.9600 . ?
C344 H34I 0.9600 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.515(5) . ?
C37 C42 1.528(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
O4 C41 1.338(3) . ?
O4 Li1 1.965(5) . ?
C41 C42 1.394(4) . ?
C41 C46 1.396(3) . ?
C42 C43 1.390(4) . ?
C43 C44 1.389(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(4) . ?
C44 C441 1.535(4) . ?
C441 C442 1.515(8) . ?
C441 C444 1.532(5) . ?
C441 C443 1.545(7) . ?
C442 H44A 0.9600 . ?
C442 H44B 0.9600 . ?
C442 H44C 0.9600 . ?
C443 H44D 0.9600 . ?
C443 H44E 0.9600 . ?
C443 H44F 0.9600 . ?
C444 H44G 0.9600 . ?
C444 H44H 0.9600 . ?
C444 H44I 0.9600 . ?
C45 C46 1.397(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.512(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
Li1 N2 2.088(6) . ?
Li1 N1 2.126(5) . ?
N1 C51 1.131(4) . ?
C51 C52 1.467(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
N2 C61 1.135(4) . ?
C61 C62 1.441(5) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
N7 C71 1.116(5) . ?
C71 C72 1.438(6) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
N8 C81 1.155(9) . ?
C81 C82 1.432(10) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
N83 C84 1.130(11) . ?
C84 C85 1.429(11) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
N9 C91 1.116(12) . ?
C91 C92 1.431(12) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
N93 C94 1.051(14) . ?
C94 C95 1.387(14) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?

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
O2 Cr1 O4 78.90(7) . . ?
O2 Cr1 O1 86.58(7) . . ?
O4 Cr1 O1 87.84(7) . . ?
O2 Cr1 O3 87.55(7) . . ?
O4 Cr1 O3 87.95(7) . . ?
O1 Cr1 O3 173.34(7) . . ?
O2 Cr1 Cl2 94.79(5) . . ?
O4 Cr1 Cl2 173.67(6) . . ?
O1 Cr1 Cl2 92.20(5) . . ?
O3 Cr1 Cl2 91.42(5) . . ?
O2 Cr1 Cl1 172.19(5) . . ?
O4 Cr1 Cl1 93.31(5) . . ?
O1 Cr1 Cl1 92.66(5) . . ?
O3 Cr1 Cl1 92.73(5) . . ?
Cl2 Cr1 Cl1 93.00(3) . . ?
O2 Cr1 Li1 40.06(10) . . ?
O4 Cr1 Li1 38.84(10) . . ?
O1 Cr1 Li1 85.83(10) . . ?
O3 Cr1 Li1 87.66(10) . . ?
Cl2 Cr1 Li1 134.85(9) . . ?
Cl1 Cr1 Li1 132.14(9) . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C101 C102 C103 111.1(4) . . ?
C101 C102 H10D 109.4 . . ?
C103 C102 H10D 109.4 . . ?
C101 C102 H10E 109.4 . . ?
C103 C102 H10E 109.4 . . ?
H10D C102 H10E 108.0 . . ?
C102 C101 O1 116.6(3) . . ?
C102 C101 H10F 108.1 . . ?
O1 C101 H10F 108.1 . . ?
C102 C101 H10G 108.1 . . ?
O1 C101 H10G 108.1 . . ?
H10F C101 H10G 107.3 . . ?
C11 O1 C101 115.7(2) . . ?
C11 O1 Cr1 116.54(14) . . ?
C101 O1 Cr1 126.91(17) . . ?
C12 C11 C16 123.2(2) . . ?
C12 C11 O1 118.9(2) . . ?
C16 C11 O1 117.8(2) . . ?
C11 C12 C13 117.2(2) . . ?
C11 C12 C47 122.8(2) . . ?
C13 C12 C47 120.0(2) . . ?
C14 C13 C12 122.5(2) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C14 C15 117.3(2) . . ?
C13 C14 C141 123.4(2) . . ?
C15 C14 C141 119.3(2) . . ?
C14 C141 C142 109.1(2) . . ?
C14 C141 C144 111.9(2) . . ?
C142 C141 C144 109.8(2) . . ?
C14 C141 C143 109.7(2) . . ?
C142 C141 C143 109.1(3) . . ?
C144 C141 C143 107.2(2) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C16 C15 C14 122.7(2) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C11 117.0(2) . . ?
C15 C16 C17 119.9(2) . . ?
C11 C16 C17 123.1(2) . . ?
C22 C17 C16 117.8(2) . . ?
C22 C17 H17A 107.9 . . ?
C16 C17 H17A 107.9 . . ?
C22 C17 H17B 107.9 . . ?
C16 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C21 O2 Cr1 135.63(15) . . ?
C21 O2 Li1 122.3(2) . . ?
Cr1 O2 Li1 102.10(16) . . ?
O2 C21 C26 119.7(2) . . ?
O2 C21 C22 120.1(2) . . ?
C26 C21 C22 120.0(2) . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 C17 120.2(2) . . ?
C21 C22 C17 120.4(2) . . ?
C22 C23 C24 122.4(3) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C25 117.2(3) . . ?
C23 C24 C241 120.0(3) . . ?
C25 C24 C241 122.8(3) . . ?
C243 C241 C242 116.1(4) . . ?
C243 C241 C24 111.3(4) . . ?
C242 C241 C24 113.4(3) . . ?
C243 C241 C244 105.8(4) . . ?
C242 C241 C244 100.9(4) . . ?
C24 C241 C244 108.2(4) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C26 C25 C24 122.2(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C21 119.2(2) . . ?
C25 C26 C27 120.1(2) . . ?
C21 C26 C27 120.4(2) . . ?
C26 C27 C32 117.8(2) . . ?
C26 C27 H27A 107.8 . . ?
C32 C27 H27A 107.8 . . ?
C26 C27 H27B 107.8 . . ?
C32 C27 H27B 107.8 . . ?
H27A C27 H27B 107.2 . . ?
C302 C303 H30A 109.5 . . ?
C302 C303 H30B 109.5 . . ?
H30A C303 H30B 109.5 . . ?
C302 C303 H30C 109.5 . . ?
H30A C303 H30C 109.5 . . ?
H30B C303 H30C 109.5 . . ?
C301 C302 C303 110.1(2) . . ?
C301 C302 H30D 109.6 . . ?
C303 C302 H30D 109.6 . . ?
C301 C302 H30E 109.6 . . ?
C303 C302 H30E 109.6 . . ?
H30D C302 H30E 108.1 . . ?
O3 C301 C302 114.3(2) . . ?
O3 C301 H30F 108.7 . . ?
C302 C301 H30F 108.7 . . ?
O3 C301 H30G 108.7 . . ?
C302 C301 H30G 108.7 . . ?
H30F C301 H30G 107.6 . . ?
C31 O3 C301 116.96(19) . . ?
C31 O3 Cr1 115.33(13) . . ?
C301 O3 Cr1 126.60(16) . . ?
C32 C31 C36 122.3(3) . . ?
C32 C31 O3 118.2(2) . . ?
C36 C31 O3 119.1(3) . . ?
C33 C32 C31 118.0(3) . . ?
C33 C32 C27 119.7(3) . . ?
C31 C32 C27 122.3(2) . . ?
C32 C33 C34 122.3(3) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C35 C34 C33 117.0(3) . . ?
C35 C34 C341 123.6(4) . . ?
C33 C34 C341 119.4(4) . . ?
C34 C341 C342 109.0(3) . . ?
C34 C341 C343 108.7(3) . . ?
C342 C341 C343 109.5(5) . . ?
C34 C341 C344 111.2(5) . . ?
C342 C341 C344 108.4(3) . . ?
C343 C341 C344 110.0(4) . . ?
C341 C342 H34A 109.5 . . ?
C341 C342 H34B 109.5 . . ?
H34A C342 H34B 109.5 . . ?
C341 C342 H34C 109.5 . . ?
H34A C342 H34C 109.5 . . ?
H34B C342 H34C 109.5 . . ?
C341 C343 H34D 109.5 . . ?
C341 C343 H34E 109.5 . . ?
H34D C343 H34E 109.5 . . ?
C341 C343 H34F 109.5 . . ?
H34D C343 H34F 109.5 . . ?
H34E C343 H34F 109.5 . . ?
C341 C344 H34G 109.5 . . ?
C341 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C341 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C34 C35 C36 123.3(3) . . ?
C34 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C35 C36 C31 116.9(3) . . ?
C35 C36 C37 120.4(3) . . ?
C31 C36 C37 122.7(3) . . ?
C36 C37 C42 116.6(3) . . ?
C36 C37 H37A 108.1 . . ?
C42 C37 H37A 108.1 . . ?
C36 C37 H37B 108.1 . . ?
C42 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
C41 O4 Cr1 135.07(16) . . ?
C41 O4 Li1 121.5(2) . . ?
Cr1 O4 Li1 103.41(15) . . ?
O4 C41 C42 119.7(2) . . ?
O4 C41 C46 120.1(2) . . ?
C42 C41 C46 120.1(2) . . ?
C43 C42 C41 118.8(3) . . ?
C43 C42 C37 120.7(2) . . ?
C41 C42 C37 120.1(2) . . ?
C44 C43 C42 122.7(3) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C45 C44 C43 117.0(3) . . ?
C45 C44 C441 122.4(3) . . ?
C43 C44 C441 120.5(3) . . ?
C442 C441 C444 109.1(3) . . ?
C442 C441 C44 108.4(4) . . ?
C444 C441 C44 112.2(3) . . ?
C442 C441 C443 110.1(4) . . ?
C444 C441 C443 107.7(4) . . ?
C44 C441 C443 109.4(3) . . ?
C441 C442 H44A 109.5 . . ?
C441 C442 H44B 109.5 . . ?
H44A C442 H44B 109.5 . . ?
C441 C442 H44C 109.5 . . ?
H44A C442 H44C 109.5 . . ?
H44B C442 H44C 109.5 . . ?
C441 C443 H44D 109.5 . . ?
C441 C443 H44E 109.5 . . ?
H44D C443 H44E 109.5 . . ?
C441 C443 H44F 109.5 . . ?
H44D C443 H44F 109.5 . . ?
H44E C443 H44F 109.5 . . ?
C441 C444 H44G 109.5 . . ?
C441 C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C441 C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
C44 C45 C46 122.3(2) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C41 C46 C45 118.9(2) . . ?
C41 C46 C47 120.7(2) . . ?
C45 C46 C47 120.1(2) . . ?
C46 C47 C12 118.3(2) . . ?
C46 C47 H47A 107.7 . . ?
C12 C47 H47A 107.7 . . ?
C46 C47 H47B 107.7 . . ?
C12 C47 H47B 107.7 . . ?
H47A C47 H47B 107.1 . . ?
O4 Li1 O2 75.58(17) . . ?
O4 Li1 N2 170.5(3) . . ?
O2 Li1 N2 94.9(2) . . ?
O4 Li1 N1 97.2(2) . . ?
O2 Li1 N1 172.2(3) . . ?
N2 Li1 N1 92.4(2) . . ?
O4 Li1 Cr1 37.75(9) . . ?
O2 Li1 Cr1 37.84(9) . . ?
N2 Li1 Cr1 132.7(2) . . ?
N1 Li1 Cr1 134.9(2) . . ?
C51 N1 Li1 164.5(3) . . ?
N1 C51 C52 179.1(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C61 N2 Li1 165.4(3) . . ?
N2 C61 C62 179.0(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N7 C71 C72 177.4(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N8 C81 C82 178.7(9) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N83 C84 C85 179.6(12) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N9 C91 C92 175.2(12) . . ?
N93 C94 C95 178.2(12) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?

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
C103 C102 C101 O1 -175.7(3) . . . . ?
C102 C101 O1 C11 68.9(4) . . . . ?
C102 C101 O1 Cr1 -122.1(3) . . . . ?
O2 Cr1 O1 C11 -40.31(16) . . . . ?
O4 Cr1 O1 C11 38.69(16) . . . . ?
Cl2 Cr1 O1 C11 -134.98(15) . . . . ?
Cl1 Cr1 O1 C11 131.91(15) . . . . ?
Li1 Cr1 O1 C11 -0.17(17) . . . . ?
O2 Cr1 O1 C101 150.8(2) . . . . ?
O4 Cr1 O1 C101 -130.2(2) . . . . ?
Cl2 Cr1 O1 C101 56.1(2) . . . . ?
Cl1 Cr1 O1 C101 -37.0(2) . . . . ?
Li1 Cr1 O1 C101 -169.0(2) . . . . ?
C101 O1 C11 C12 83.4(3) . . . . ?
Cr1 O1 C11 C12 -86.7(2) . . . . ?
C101 O1 C11 C16 -101.0(3) . . . . ?
Cr1 O1 C11 C16 88.9(2) . . . . ?
C16 C11 C12 C13 3.4(4) . . . . ?
O1 C11 C12 C13 178.7(2) . . . . ?
C16 C11 C12 C47 -177.3(2) . . . . ?
O1 C11 C12 C47 -2.0(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C47 C12 C13 C14 180.0(2) . . . . ?
C12 C13 C14 C15 -1.9(3) . . . . ?
C12 C13 C14 C141 179.4(2) . . . . ?
C13 C14 C141 C142 111.2(3) . . . . ?
C15 C14 C141 C142 -67.5(3) . . . . ?
C13 C14 C141 C144 -10.5(3) . . . . ?
C15 C14 C141 C144 170.8(2) . . . . ?
C13 C14 C141 C143 -129.3(3) . . . . ?
C15 C14 C141 C143 52.0(3) . . . . ?
C13 C14 C15 C16 2.1(4) . . . . ?
C141 C14 C15 C16 -179.2(2) . . . . ?
C14 C15 C16 C11 0.3(4) . . . . ?
C14 C15 C16 C17 -179.7(2) . . . . ?
C12 C11 C16 C15 -3.2(4) . . . . ?
O1 C11 C16 C15 -178.6(2) . . . . ?
C12 C11 C16 C17 176.9(2) . . . . ?
O1 C11 C16 C17 1.5(3) . . . . ?
C15 C16 C17 C22 81.7(3) . . . . ?
C11 C16 C17 C22 -98.3(3) . . . . ?
O4 Cr1 O2 C21 179.5(2) . . . . ?
O1 Cr1 O2 C21 -92.0(2) . . . . ?
O3 Cr1 O2 C21 91.1(2) . . . . ?
Cl2 Cr1 O2 C21 -0.1(2) . . . . ?
Li1 Cr1 O2 C21 -179.6(3) . . . . ?
O4 Cr1 O2 Li1 -0.89(15) . . . . ?
O1 Cr1 O2 Li1 87.58(15) . . . . ?
O3 Cr1 O2 Li1 -89.28(15) . . . . ?
Cl2 Cr1 O2 Li1 179.50(15) . . . . ?
Cr1 O2 C21 C26 -91.6(3) . . . . ?
Li1 O2 C21 C26 88.8(3) . . . . ?
Cr1 O2 C21 C22 92.2(3) . . . . ?
Li1 O2 C21 C22 -87.4(3) . . . . ?
O2 C21 C22 C23 173.7(2) . . . . ?
C26 C21 C22 C23 -2.5(4) . . . . ?
O2 C21 C22 C17 -13.5(4) . . . . ?
C26 C21 C22 C17 170.3(2) . . . . ?
C16 C17 C22 C23 -135.0(3) . . . . ?
C16 C17 C22 C21 52.3(3) . . . . ?
C21 C22 C23 C24 2.0(5) . . . . ?
C17 C22 C23 C24 -170.8(3) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C22 C23 C24 C241 176.9(4) . . . . ?
C23 C24 C241 C243 60.9(6) . . . . ?
C25 C24 C241 C243 -121.5(4) . . . . ?
C23 C24 C241 C242 -166.0(4) . . . . ?
C25 C24 C241 C242 11.5(7) . . . . ?
C23 C24 C241 C244 -54.9(5) . . . . ?
C25 C24 C241 C244 122.6(4) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C241 C24 C25 C26 -177.5(4) . . . . ?
C24 C25 C26 C21 -0.7(5) . . . . ?
C24 C25 C26 C27 172.0(3) . . . . ?
O2 C21 C26 C25 -174.4(2) . . . . ?
C22 C21 C26 C25 1.9(4) . . . . ?
O2 C21 C26 C27 13.0(4) . . . . ?
C22 C21 C26 C27 -170.8(2) . . . . ?
C25 C26 C27 C32 135.8(3) . . . . ?
C21 C26 C27 C32 -51.6(3) . . . . ?
C303 C302 C301 O3 178.4(2) . . . . ?
C302 C301 O3 C31 -71.3(3) . . . . ?
C302 C301 O3 Cr1 121.4(2) . . . . ?
O2 Cr1 O3 C31 41.17(16) . . . . ?
O4 Cr1 O3 C31 -37.79(16) . . . . ?
Cl2 Cr1 O3 C31 135.91(15) . . . . ?
Cl1 Cr1 O3 C31 -131.01(15) . . . . ?
Li1 Cr1 O3 C31 1.08(17) . . . . ?
O2 Cr1 O3 C301 -151.32(19) . . . . ?
O4 Cr1 O3 C301 129.71(19) . . . . ?
Cl2 Cr1 O3 C301 -56.59(18) . . . . ?
Cl1 Cr1 O3 C301 36.49(18) . . . . ?
Li1 Cr1 O3 C301 168.6(2) . . . . ?
C301 O3 C31 C32 104.0(3) . . . . ?
Cr1 O3 C31 C32 -87.2(2) . . . . ?
C301 O3 C31 C36 -82.9(3) . . . . ?
Cr1 O3 C31 C36 85.9(2) . . . . ?
C36 C31 C32 C33 3.4(4) . . . . ?
O3 C31 C32 C33 176.2(2) . . . . ?
C36 C31 C32 C27 -177.0(2) . . . . ?
O3 C31 C32 C27 -4.2(3) . . . . ?
C26 C27 C32 C33 -79.4(3) . . . . ?
C26 C27 C32 C31 100.9(3) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C27 C32 C33 C34 179.8(2) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C32 C33 C34 C341 179.1(3) . . . . ?
C35 C34 C341 C342 -116.7(4) . . . . ?
C33 C34 C341 C342 63.0(5) . . . . ?
C35 C34 C341 C343 124.0(5) . . . . ?
C33 C34 C341 C343 -56.3(5) . . . . ?
C35 C34 C341 C344 2.8(5) . . . . ?
C33 C34 C341 C344 -177.5(3) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C341 C34 C35 C36 179.8(3) . . . . ?
C34 C35 C36 C31 2.5(4) . . . . ?
C34 C35 C36 C37 -177.4(3) . . . . ?
C32 C31 C36 C35 -4.3(4) . . . . ?
O3 C31 C36 C35 -177.0(2) . . . . ?
C32 C31 C36 C37 175.6(2) . . . . ?
O3 C31 C36 C37 2.9(4) . . . . ?
C35 C36 C37 C42 79.0(4) . . . . ?
C31 C36 C37 C42 -100.9(3) . . . . ?
O2 Cr1 O4 C41 178.7(2) . . . . ?
O1 Cr1 O4 C41 91.8(2) . . . . ?
O3 Cr1 O4 C41 -93.4(2) . . . . ?
Cl1 Cr1 O4 C41 -0.8(2) . . . . ?
Li1 Cr1 O4 C41 177.8(3) . . . . ?
O2 Cr1 O4 Li1 0.91(16) . . . . ?
O1 Cr1 O4 Li1 -86.03(16) . . . . ?
O3 Cr1 O4 Li1 88.81(16) . . . . ?
Cl1 Cr1 O4 Li1 -178.57(15) . . . . ?
Cr1 O4 C41 C42 92.0(3) . . . . ?
Li1 O4 C41 C42 -90.5(3) . . . . ?
Cr1 O4 C41 C46 -91.0(3) . . . . ?
Li1 O4 C41 C46 86.5(3) . . . . ?
O4 C41 C42 C43 173.3(3) . . . . ?
C46 C41 C42 C43 -3.7(5) . . . . ?
O4 C41 C42 C37 -13.8(5) . . . . ?
C46 C41 C42 C37 169.2(3) . . . . ?
C36 C37 C42 C43 -134.5(4) . . . . ?
C36 C37 C42 C41 52.7(5) . . . . ?
C41 C42 C43 C44 0.9(6) . . . . ?
C37 C42 C43 C44 -172.0(4) . . . . ?
C42 C43 C44 C45 1.9(6) . . . . ?
C42 C43 C44 C441 -179.7(4) . . . . ?
C45 C44 C441 C442 -113.9(4) . . . . ?
C43 C44 C441 C442 67.8(5) . . . . ?
C45 C44 C441 C444 6.6(6) . . . . ?
C43 C44 C441 C444 -171.7(4) . . . . ?
C45 C44 C441 C443 126.0(4) . . . . ?
C43 C44 C441 C443 -52.3(6) . . . . ?
C43 C44 C45 C46 -2.1(5) . . . . ?
C441 C44 C45 C46 179.6(4) . . . . ?
O4 C41 C46 C45 -173.4(2) . . . . ?
C42 C41 C46 C45 3.6(4) . . . . ?
O4 C41 C46 C47 13.2(4) . . . . ?
C42 C41 C46 C47 -169.8(3) . . . . ?
C44 C45 C46 C41 -0.7(4) . . . . ?
C44 C45 C46 C47 172.7(3) . . . . ?
C41 C46 C47 C12 -51.9(3) . . . . ?
C45 C46 C47 C12 134.9(3) . . . . ?
C11 C12 C47 C46 98.6(3) . . . . ?
C13 C12 C47 C46 -82.1(3) . . . . ?
C41 O4 Li1 O2 -179.07(18) . . . . ?
Cr1 O4 Li1 O2 -0.88(15) . . . . ?
C41 O4 Li1 N1 3.9(3) . . . . ?
Cr1 O4 Li1 N1 -177.89(14) . . . . ?
C41 O4 Li1 Cr1 -178.2(2) . . . . ?
C21 O2 Li1 O4 -179.43(18) . . . . ?
Cr1 O2 Li1 O4 0.88(15) . . . . ?
C21 O2 Li1 N2 1.1(3) . . . . ?
Cr1 O2 Li1 N2 -178.61(14) . . . . ?
C21 O2 Li1 Cr1 179.7(2) . . . . ?
O2 Cr1 Li1 O4 -178.6(2) . . . . ?
O1 Cr1 Li1 O4 91.74(14) . . . . ?
O3 Cr1 Li1 O4 -89.64(14) . . . . ?
Cl2 Cr1 Li1 O4 -179.31(9) . . . . ?
Cl1 Cr1 Li1 O4 1.9(2) . . . . ?
O4 Cr1 Li1 O2 178.6(2) . . . . ?
O1 Cr1 Li1 O2 -89.65(14) . . . . ?
O3 Cr1 Li1 O2 88.97(14) . . . . ?
Cl2 Cr1 Li1 O2 -0.7(2) . . . . ?
Cl1 Cr1 Li1 O2 -179.46(9) . . . . ?
O2 Cr1 Li1 N2 1.88(19) . . . . ?
O4 Cr1 Li1 N2 -179.5(4) . . . . ?
O1 Cr1 Li1 N2 -87.8(3) . . . . ?
O3 Cr1 Li1 N2 90.9(3) . . . . ?
Cl2 Cr1 Li1 N2 1.2(4) . . . . ?
Cl1 Cr1 Li1 N2 -177.6(2) . . . . ?
O2 Cr1 Li1 N1 -175.7(4) . . . . ?
O4 Cr1 Li1 N1 3.0(2) . . . . ?
O1 Cr1 Li1 N1 94.7(3) . . . . ?
O3 Cr1 Li1 N1 -86.7(3) . . . . ?
Cl2 Cr1 Li1 N1 -176.4(2) . . . . ?
Cl1 Cr1 Li1 N1 4.9(4) . . . . ?
O4 Li1 N1 C51 70.6(12) . . . . ?
N2 Li1 N1 C51 -109.4(12) . . . . ?
Cr1 Li1 N1 C51 68.8(13) . . . . ?
O2 Li1 N2 C61 40.3(12) . . . . ?
N1 Li1 N2 C61 -142.6(10) . . . . ?
Cr1 Li1 N2 C61 39.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.063

data_8
_database_code_depnum_ccdc_archive 'CCDC 697242'

_chemical_name_common            'Compound 8'
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H116 Cr2 N2 O8, C2 H3 N'
_chemical_formula_sum            'C96 H119 Cr2 N3 O8'
_chemical_formula_weight         1546.94

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7763(9)
_cell_length_b                   17.4322(12)
_cell_length_c                   19.7593(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4736(9)
_cell_angle_gamma                90.00
_cell_volume                     4400.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8351
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.18

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   '(SADABS v2007/2; Sheldrick, 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6710
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        2.5
_diffrn_reflns_number            39519
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9135
_reflns_number_gt                6978
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2510P)^2^+35.2600P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9135
_refine_ls_number_parameters     576
_refine_ls_number_restraints     285
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.1662
_refine_ls_wR_factor_ref         0.4653
_refine_ls_wR_factor_gt          0.4422
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.46057(13) 0.51920(11) 0.56467(8) 0.0637(6) Uani 1 1 d . . .
O1 O 0.4593(3) 0.4573(2) 0.6635(2) 0.0266(9) Uani 1 1 d . . .
O2 O 0.3228(3) 0.4693(3) 0.5451(2) 0.0335(10) Uani 1 1 d . . .
O3 O 0.4644(4) 0.5678(3) 0.4838(2) 0.0377(11) Uani 1 1 d . . .
O4 O 0.5997(3) 0.5617(3) 0.5931(2) 0.0313(10) Uani 1 1 d . . .
C1 C 0.4122(5) 0.5015(4) 0.7145(3) 0.0258(12) Uani 1 1 d . . .
C2 C 0.4734(5) 0.5512(4) 0.7508(3) 0.0299(13) Uani 1 1 d . . .
C3 C 0.4270(6) 0.5953(4) 0.8008(3) 0.0394(16) Uani 1 1 d . . .
H3 H 0.4687 0.6292 0.8273 0.047 Uiso 1 1 calc R . .
C4 C 0.3188(7) 0.5903(5) 0.8128(3) 0.0449(18) Uani 1 1 d . A .
C5 C 0.2598(6) 0.5414(4) 0.7734(4) 0.0421(17) Uani 1 1 d . . .
H5 H 0.1865 0.5385 0.7805 0.051 Uiso 1 1 calc R . .
C6 C 0.3049(5) 0.4958(4) 0.7231(3) 0.0320(14) Uani 1 1 d . . .
C7 C 0.2664(7) 0.6404(6) 0.8680(4) 0.064(2) Uani 1 1 d DU . .
C8 C 0.3423(14) 0.6948(11) 0.9016(10) 0.096(5) Uani 0.733(15) 1 d PDU A 1
H8A H 0.3743 0.7277 0.8672 0.143 Uiso 0.733(15) 1 calc PR A 1
H8B H 0.3970 0.6655 0.9251 0.143 Uiso 0.733(15) 1 calc PR A 1
H8C H 0.3050 0.7268 0.9343 0.143 Uiso 0.733(15) 1 calc PR A 1
C9 C 0.2172(14) 0.5898(9) 0.9187(7) 0.078(4) Uani 0.733(15) 1 d PDU A 1
H9A H 0.2704 0.5560 0.9386 0.117 Uiso 0.733(15) 1 calc PR A 1
H9B H 0.1628 0.5587 0.8967 0.117 Uiso 0.733(15) 1 calc PR A 1
H9C H 0.1858 0.6211 0.9543 0.117 Uiso 0.733(15) 1 calc PR A 1
C10 C 0.1814(14) 0.6892(9) 0.8351(7) 0.082(4) Uani 0.733(15) 1 d PDU A 1
H10A H 0.2129 0.7234 0.8016 0.123 Uiso 0.733(15) 1 calc PR A 1
H10B H 0.1464 0.7198 0.8699 0.123 Uiso 0.733(15) 1 calc PR A 1
H10C H 0.1301 0.6557 0.8127 0.123 Uiso 0.733(15) 1 calc PR A 1
C8X C 0.283(3) 0.7230(11) 0.8530(19) 0.078(7) Uani 0.267(15) 1 d PDU A 2
H8D H 0.2529 0.7351 0.8084 0.117 Uiso 0.267(15) 1 calc PR A 2
H8E H 0.3579 0.7343 0.8531 0.117 Uiso 0.267(15) 1 calc PR A 2
H8F H 0.2483 0.7542 0.8876 0.117 Uiso 0.267(15) 1 calc PR A 2
C9X C 0.317(3) 0.620(2) 0.9347(12) 0.080(7) Uani 0.267(15) 1 d PDU A 2
H9D H 0.3934 0.6220 0.9302 0.120 Uiso 0.267(15) 1 calc PR A 2
H9E H 0.2961 0.5680 0.9478 0.120 Uiso 0.267(15) 1 calc PR A 2
H9F H 0.2949 0.6565 0.9694 0.120 Uiso 0.267(15) 1 calc PR A 2
C10X C 0.1527(18) 0.619(2) 0.8730(19) 0.084(7) Uani 0.267(15) 1 d PDU A 2
H10D H 0.1146 0.6403 0.8339 0.125 Uiso 0.267(15) 1 calc PR A 2
H10E H 0.1238 0.6409 0.9147 0.125 Uiso 0.267(15) 1 calc PR A 2
H10F H 0.1455 0.5635 0.8736 0.125 Uiso 0.267(15) 1 calc PR A 2
C11 C 0.2361(5) 0.4486(4) 0.6767(4) 0.0367(15) Uani 1 1 d . . .
H11A H 0.1805 0.4233 0.7033 0.044 Uiso 1 1 calc R . .
H11B H 0.2784 0.4081 0.6548 0.044 Uiso 1 1 calc R . .
C12 C 0.2327(5) 0.5100(4) 0.5591(4) 0.0331(14) Uani 1 1 d . . .
C13 C 0.1866(5) 0.4994(4) 0.6228(4) 0.0338(14) Uani 1 1 d . . .
C14 C 0.0955(5) 0.5415(4) 0.6370(4) 0.0416(17) Uani 1 1 d . . .
H14 H 0.0627 0.5341 0.6795 0.050 Uiso 1 1 calc R . .
C15 C 0.0520(5) 0.5925(4) 0.5924(4) 0.0411(17) Uani 1 1 d . B .
C16 C 0.1011(5) 0.6020(4) 0.5298(4) 0.0435(17) Uani 1 1 d . . .
H16 H 0.0713 0.6366 0.4979 0.052 Uiso 1 1 calc R . .
C17 C 0.1913(5) 0.5630(4) 0.5128(4) 0.0389(16) Uani 1 1 d . . .
C18 C -0.0461(5) 0.6381(5) 0.6103(5) 0.055(2) Uani 1 1 d DU . .
C19 C -0.0159(12) 0.6974(10) 0.6672(13) 0.086(6) Uani 0.62(2) 1 d PDU B 1
H19A H -0.0778 0.7272 0.6797 0.129 Uiso 0.62(2) 1 calc PR B 1
H19B H 0.0384 0.7321 0.6503 0.129 Uiso 0.62(2) 1 calc PR B 1
H19C H 0.0108 0.6699 0.7070 0.129 Uiso 0.62(2) 1 calc PR B 1
C20 C -0.1239(10) 0.5848(10) 0.6448(12) 0.069(5) Uani 0.62(2) 1 d PDU B 1
H20A H -0.1872 0.6135 0.6562 0.104 Uiso 0.62(2) 1 calc PR B 1
H20B H -0.0922 0.5639 0.6862 0.104 Uiso 0.62(2) 1 calc PR B 1
H20C H -0.1421 0.5426 0.6141 0.104 Uiso 0.62(2) 1 calc PR B 1
C21 C -0.1019(16) 0.6752(17) 0.5496(9) 0.092(6) Uani 0.62(2) 1 d PDU B 1
H21A H -0.1645 0.7022 0.5651 0.138 Uiso 0.62(2) 1 calc PR B 1
H21B H -0.1223 0.6353 0.5170 0.138 Uiso 0.62(2) 1 calc PR B 1
H21C H -0.0546 0.7117 0.5278 0.138 Uiso 0.62(2) 1 calc PR B 1
C19X C -0.012(2) 0.7237(11) 0.6166(17) 0.075(8) Uiso 0.38(2) 1 d PDU B 2
H19D H -0.0727 0.7551 0.6287 0.112 Uiso 0.38(2) 1 calc PR B 2
H19E H 0.0161 0.7412 0.5733 0.112 Uiso 0.38(2) 1 calc PR B 2
H19F H 0.0420 0.7285 0.6519 0.112 Uiso 0.38(2) 1 calc PR B 2
C20X C -0.108(2) 0.6092(16) 0.6680(10) 0.052(6) Uiso 0.38(2) 1 d PDU B 2
H20D H -0.1684 0.6429 0.6751 0.078 Uiso 0.38(2) 1 calc PR B 2
H20E H -0.0642 0.6085 0.7089 0.078 Uiso 0.38(2) 1 calc PR B 2
H20F H -0.1326 0.5571 0.6581 0.078 Uiso 0.38(2) 1 calc PR B 2
C21X C -0.1218(19) 0.6355(17) 0.5460(10) 0.053(6) Uiso 0.38(2) 1 d PDU B 2
H21D H -0.1859 0.6642 0.5556 0.080 Uiso 0.38(2) 1 calc PR B 2
H21E H -0.1396 0.5821 0.5355 0.080 Uiso 0.38(2) 1 calc PR B 2
H21F H -0.0865 0.6586 0.5072 0.080 Uiso 0.38(2) 1 calc PR B 2
C22 C 0.2446(6) 0.5801(5) 0.4478(4) 0.0469(19) Uani 1 1 d . . .
H22A H 0.1912 0.5906 0.4124 0.056 Uiso 1 1 calc R . .
H22B H 0.2852 0.5346 0.4335 0.056 Uiso 1 1 calc R . .
C23 C 0.4248(6) 0.6391(5) 0.4736(3) 0.0439(18) Uani 1 1 d . . .
C24 C 0.3187(7) 0.6494(5) 0.4538(3) 0.0456(18) Uani 1 1 d . . .
C25 C 0.2824(7) 0.7215(6) 0.4421(4) 0.053(2) Uani 1 1 d . . .
H25 H 0.2114 0.7272 0.4283 0.063 Uiso 1 1 calc R . .
C26 C 0.3424(8) 0.7869(6) 0.4489(4) 0.055(2) Uani 1 1 d . . .
C27 C 0.4462(7) 0.7770(5) 0.4704(4) 0.051(2) Uani 1 1 d . . .
H27 H 0.4898 0.8206 0.4764 0.061 Uiso 1 1 calc R . .
C28 C 0.4871(6) 0.7032(5) 0.4832(3) 0.0427(17) Uani 1 1 d . . .
C29 C 0.3017(10) 0.8670(6) 0.4309(5) 0.071(2) Uani 1 1 d U . .
C30 C 0.1797(11) 0.8649(9) 0.4290(8) 0.103(4) Uani 1 1 d U . .
H30A H 0.1533 0.8547 0.4746 0.154 Uiso 1 1 calc R . .
H30B H 0.1562 0.8242 0.3982 0.154 Uiso 1 1 calc R . .
H30C H 0.1529 0.9144 0.4131 0.154 Uiso 1 1 calc R . .
C31 C 0.3300(10) 0.8833(7) 0.3573(6) 0.074(3) Uani 1 1 d U . .
H31A H 0.3027 0.8422 0.3284 0.112 Uiso 1 1 calc R . .
H31B H 0.4063 0.8859 0.3531 0.112 Uiso 1 1 calc R . .
H31C H 0.2993 0.9324 0.3433 0.112 Uiso 1 1 calc R . .
C32 C 0.3452(16) 0.9287(9) 0.4757(8) 0.127(6) Uani 1 1 d U . .
H32A H 0.3264 0.9182 0.5227 0.190 Uiso 1 1 calc R . .
H32B H 0.3162 0.9784 0.4619 0.190 Uiso 1 1 calc R . .
H32C H 0.4216 0.9299 0.4717 0.190 Uiso 1 1 calc R . .
C33 C 0.5993(6) 0.6980(4) 0.5083(4) 0.0416(17) Uani 1 1 d . . .
H33A H 0.6312 0.6500 0.4914 0.050 Uiso 1 1 calc R . .
H33B H 0.6399 0.7416 0.4900 0.050 Uiso 1 1 calc R . .
C34 C 0.6033(4) 0.6326(4) 0.6226(3) 0.0291(13) Uani 1 1 d . . .
C35 C 0.6055(5) 0.6993(4) 0.5848(4) 0.0328(14) Uani 1 1 d . . .
C36 C 0.6097(5) 0.7699(4) 0.6182(4) 0.0400(16) Uani 1 1 d . . .
H36 H 0.6139 0.8155 0.5920 0.048 Uiso 1 1 calc R . .
C37 C 0.6080(6) 0.7758(4) 0.6885(4) 0.0415(17) Uani 1 1 d . C .
C38 C 0.6056(6) 0.7084(4) 0.7241(4) 0.0411(16) Uani 1 1 d . . .
H38 H 0.6065 0.7109 0.7721 0.049 Uiso 1 1 calc R . .
C39 C 0.6019(4) 0.6366(4) 0.6936(3) 0.0306(13) Uani 1 1 d . . .
C40 C 0.6093(8) 0.8547(5) 0.7241(6) 0.062(2) Uani 1 1 d DU . .
C41 C 0.565(3) 0.9197(13) 0.6835(15) 0.080(7) Uani 0.60(4) 1 d PDU C 1
H41A H 0.4936 0.9066 0.6685 0.120 Uiso 0.60(4) 1 calc PR C 1
H41B H 0.6087 0.9289 0.6439 0.120 Uiso 0.60(4) 1 calc PR C 1
H41C H 0.5626 0.9660 0.7115 0.120 Uiso 0.60(4) 1 calc PR C 1
C42 C 0.7193(12) 0.8721(15) 0.7490(14) 0.072(6) Uani 0.60(4) 1 d PDU C 1
H42A H 0.7466 0.8280 0.7744 0.109 Uiso 0.60(4) 1 calc PR C 1
H42B H 0.7180 0.9172 0.7786 0.109 Uiso 0.60(4) 1 calc PR C 1
H42C H 0.7645 0.8824 0.7102 0.109 Uiso 0.60(4) 1 calc PR C 1
C43 C 0.5402(15) 0.8482(13) 0.7906(9) 0.052(4) Uani 0.60(4) 1 d PDU C 1
H43A H 0.5713 0.8102 0.8213 0.078 Uiso 0.60(4) 1 calc PR C 1
H43B H 0.4690 0.8323 0.7782 0.078 Uiso 0.60(4) 1 calc PR C 1
H43C H 0.5377 0.8982 0.8132 0.078 Uiso 0.60(4) 1 calc PR C 1
C41X C 0.531(2) 0.9062(15) 0.6871(15) 0.045(5) Uani 0.40(4) 1 d PDU C 2
H41D H 0.4596 0.8884 0.6962 0.067 Uiso 0.40(4) 1 calc PR C 2
H41E H 0.5439 0.9041 0.6384 0.067 Uiso 0.40(4) 1 calc PR C 2
H41F H 0.5389 0.9591 0.7031 0.067 Uiso 0.40(4) 1 calc PR C 2
C42X C 0.7158(17) 0.8883(19) 0.711(2) 0.090(8) Uani 0.40(4) 1 d PDU C 2
H42D H 0.7695 0.8570 0.7332 0.135 Uiso 0.40(4) 1 calc PR C 2
H42E H 0.7189 0.9408 0.7285 0.135 Uiso 0.40(4) 1 calc PR C 2
H42F H 0.7284 0.8891 0.6619 0.135 Uiso 0.40(4) 1 calc PR C 2
C43X C 0.574(3) 0.849(2) 0.7992(9) 0.072(7) Uani 0.40(4) 1 d PDU C 2
H43D H 0.5021 0.8300 0.8010 0.108 Uiso 0.40(4) 1 calc PR C 2
H43E H 0.5776 0.9001 0.8201 0.108 Uiso 0.40(4) 1 calc PR C 2
H43F H 0.6206 0.8140 0.8238 0.108 Uiso 0.40(4) 1 calc PR C 2
C44 C 0.5888(5) 0.5645(4) 0.7353(3) 0.0324(14) Uani 1 1 d . . .
H44A H 0.6289 0.5694 0.7782 0.039 Uiso 1 1 calc R . .
H44B H 0.6168 0.5200 0.7102 0.039 Uiso 1 1 calc R . .
C45 C 0.4898(7) 0.3821(4) 0.6870(4) 0.0453(18) Uani 1 1 d . . .
H45A H 0.4271 0.3521 0.6976 0.068 Uiso 1 1 calc R . .
H45B H 0.5335 0.3871 0.7278 0.068 Uiso 1 1 calc R . .
H45C H 0.5296 0.3559 0.6517 0.068 Uiso 1 1 calc R . .
N1 N 0.3858(7) 0.6111(6) 0.6116(5) 0.070(2) Uani 1 1 d . . .
C46 C 0.3382(8) 0.6781(8) 0.6307(5) 0.066(3) Uani 1 1 d . . .
C47 C 0.2976(11) 0.7481(11) 0.6518(8) 0.108(6) Uani 1 1 d . . .
H47A H 0.2352 0.7392 0.6793 0.161 Uiso 1 1 calc R . .
H47B H 0.2788 0.7791 0.6122 0.161 Uiso 1 1 calc R . .
H47C H 0.3504 0.7754 0.6790 0.161 Uiso 1 1 calc R . .
N2 N 0.144(3) 0.884(2) 0.646(2) 0.162(12) Uani 0.50 1 d PDU . .
C48 C 0.071(2) 0.9104(13) 0.6153(12) 0.096(7) Uani 0.50 1 d PDU . .
C49 C -0.039(3) 0.9314(15) 0.5943(16) 0.129(11) Uani 0.50 1 d PDU . .
H49A H -0.0504 0.9865 0.6013 0.193 Uiso 0.50 1 calc PR . .
H49B H -0.0894 0.9023 0.6215 0.193 Uiso 0.50 1 calc PR . .
H49C H -0.0498 0.9192 0.5463 0.193 Uiso 0.50 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0616(10) 0.0753(11) 0.0543(9) -0.0063(7) 0.0091(7) 0.0107(8)
O1 0.0235(19) 0.027(2) 0.030(2) -0.0049(17) 0.0062(16) 0.0105(16)
O2 0.019(2) 0.043(3) 0.038(2) -0.014(2) -0.0019(17) 0.0143(18)
O3 0.040(3) 0.052(3) 0.021(2) -0.0107(19) 0.0115(18) 0.008(2)
O4 0.026(2) 0.031(2) 0.037(2) -0.0075(18) 0.0120(17) -0.0011(17)
C1 0.026(3) 0.033(3) 0.018(2) 0.000(2) 0.008(2) 0.010(2)
C2 0.036(3) 0.029(3) 0.026(3) -0.002(2) 0.006(2) 0.008(3)
C3 0.052(4) 0.042(4) 0.024(3) -0.010(3) 0.006(3) 0.006(3)
C4 0.061(5) 0.046(4) 0.028(3) 0.000(3) 0.023(3) 0.015(4)
C5 0.040(4) 0.045(4) 0.041(4) 0.004(3) 0.026(3) 0.010(3)
C6 0.034(3) 0.027(3) 0.035(3) 0.004(2) 0.018(3) 0.005(2)
C7 0.082(6) 0.067(5) 0.043(4) -0.012(3) 0.039(4) 0.018(4)
C8 0.098(9) 0.095(10) 0.094(10) -0.047(8) 0.050(6) 0.000(7)
C9 0.118(11) 0.071(8) 0.045(6) -0.002(5) 0.045(7) 0.014(6)
C10 0.118(9) 0.072(8) 0.058(7) -0.005(5) 0.041(6) 0.046(7)
C8X 0.107(18) 0.061(8) 0.067(15) -0.017(11) 0.047(15) 0.025(11)
C9X 0.112(16) 0.088(17) 0.040(10) -0.014(11) 0.034(10) 0.014(17)
C10X 0.084(9) 0.095(17) 0.074(16) -0.026(16) 0.049(11) 0.016(12)
C11 0.025(3) 0.033(3) 0.052(4) 0.002(3) 0.013(3) 0.004(3)
C12 0.019(3) 0.033(3) 0.048(4) -0.014(3) -0.005(2) 0.005(2)
C13 0.014(3) 0.030(3) 0.057(4) -0.006(3) 0.004(3) 0.002(2)
C14 0.020(3) 0.039(4) 0.066(5) 0.000(3) 0.013(3) 0.003(3)
C15 0.015(3) 0.044(4) 0.064(5) -0.009(3) -0.003(3) 0.004(3)
C16 0.027(3) 0.037(4) 0.066(5) -0.008(3) -0.017(3) 0.009(3)
C17 0.026(3) 0.043(4) 0.048(4) -0.015(3) -0.014(3) 0.009(3)
C18 0.021(3) 0.043(4) 0.102(6) -0.013(4) -0.003(3) 0.009(3)
C19 0.044(8) 0.058(9) 0.156(14) -0.053(10) 0.000(9) 0.019(6)
C20 0.023(6) 0.055(8) 0.130(14) -0.004(8) 0.006(7) 0.011(5)
C21 0.057(10) 0.103(15) 0.118(10) 0.015(8) 0.010(7) 0.058(10)
C22 0.046(4) 0.059(5) 0.035(4) -0.013(3) -0.020(3) 0.017(4)
C23 0.049(4) 0.066(5) 0.017(3) 0.000(3) 0.013(3) 0.004(4)
C24 0.055(4) 0.064(5) 0.018(3) 0.000(3) -0.003(3) 0.013(4)
C25 0.062(5) 0.072(6) 0.025(3) 0.002(3) -0.003(3) 0.016(4)
C26 0.070(6) 0.068(6) 0.027(3) 0.013(3) 0.007(3) 0.021(5)
C27 0.064(5) 0.059(5) 0.032(4) 0.014(3) 0.020(3) 0.011(4)
C28 0.048(4) 0.057(5) 0.024(3) 0.006(3) 0.016(3) 0.008(3)
C29 0.091(6) 0.062(5) 0.061(5) 0.013(4) 0.000(5) 0.025(5)
C30 0.093(6) 0.104(9) 0.112(10) 0.036(7) 0.027(6) 0.046(6)
C31 0.088(7) 0.070(6) 0.065(5) 0.019(5) -0.004(5) -0.002(6)
C32 0.177(13) 0.099(9) 0.102(8) -0.034(8) -0.062(10) 0.070(9)
C33 0.041(4) 0.042(4) 0.042(4) 0.002(3) 0.025(3) -0.002(3)
C34 0.015(2) 0.031(3) 0.041(3) -0.006(3) 0.004(2) 0.000(2)
C35 0.016(3) 0.035(3) 0.048(4) -0.001(3) 0.011(2) 0.000(2)
C36 0.024(3) 0.031(3) 0.064(5) 0.000(3) 0.002(3) 0.000(3)
C37 0.031(3) 0.032(3) 0.060(5) -0.009(3) -0.014(3) -0.002(3)
C38 0.037(4) 0.038(4) 0.048(4) -0.013(3) -0.014(3) 0.005(3)
C39 0.017(3) 0.030(3) 0.044(3) -0.010(3) -0.008(2) 0.003(2)
C40 0.062(5) 0.041(4) 0.082(5) -0.019(4) -0.025(4) 0.004(4)
C41 0.117(17) 0.027(9) 0.095(10) -0.006(7) -0.022(12) -0.009(11)
C42 0.058(6) 0.074(12) 0.086(14) -0.033(10) -0.003(6) -0.027(7)
C43 0.033(7) 0.040(7) 0.083(8) -0.014(8) -0.025(6) 0.016(7)
C41X 0.058(11) 0.013(10) 0.063(10) -0.009(7) -0.004(9) -0.007(8)
C42X 0.065(8) 0.061(15) 0.14(2) -0.029(18) -0.043(12) -0.016(9)
C43X 0.087(18) 0.069(14) 0.059(6) -0.035(9) -0.054(8) 0.023(17)
C44 0.032(3) 0.036(3) 0.028(3) -0.005(2) -0.009(2) 0.007(3)
C45 0.052(4) 0.026(3) 0.058(5) 0.000(3) 0.006(4) 0.015(3)
N1 0.060(5) 0.076(6) 0.075(6) -0.009(5) 0.008(4) 0.004(4)
C46 0.057(5) 0.092(8) 0.050(5) 0.027(5) -0.019(4) -0.036(6)
C47 0.074(8) 0.137(14) 0.111(11) 0.075(11) -0.034(7) -0.038(9)
N2 0.17(3) 0.14(2) 0.18(3) 0.02(2) 0.00(2) 0.00(2)
C48 0.18(2) 0.047(11) 0.062(13) -0.033(10) 0.011(12) -0.007(12)
C49 0.24(3) 0.051(12) 0.089(16) -0.018(12) -0.063(19) 0.023(17)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O3 1.810(5) . ?
Cr1 O2 1.999(5) . ?
Cr1 O4 2.002(5) . ?
Cr1 O3 2.038(5) 3_666 ?
Cr1 N1 2.087(9) . ?
Cr1 O1 2.231(5) . ?
Cr1 Cr1 2.835(3) 3_666 ?
O1 C1 1.408(6) . ?
O1 C45 1.444(8) . ?
O2 C12 1.381(7) . ?
O3 C23 1.356(10) . ?
O3 Cr1 2.038(5) 3_666 ?
O4 C34 1.368(8) . ?
C1 C2 1.367(9) . ?
C1 C6 1.387(9) . ?
C2 C3 1.388(9) . ?
C2 C44 1.526(9) . ?
C3 C4 1.406(11) . ?
C4 C5 1.375(12) . ?
C4 C7 1.554(9) . ?
C5 C6 1.399(9) . ?
C6 C11 1.510(10) . ?
C7 C9 1.477(16) . ?
C7 C8X 1.486(18) . ?
C7 C10X 1.502(18) . ?
C7 C9X 1.50(2) . ?
C7 C8 1.507(15) . ?
C7 C10 1.522(15) . ?
C11 C13 1.519(10) . ?
C12 C17 1.400(10) . ?
C12 C13 1.406(10) . ?
C13 C14 1.406(9) . ?
C14 C15 1.368(11) . ?
C15 C16 1.400(12) . ?
C15 C18 1.528(9) . ?
C16 C17 1.382(10) . ?
C17 C22 1.490(12) . ?
C18 C20X 1.481(19) . ?
C18 C20 1.524(16) . ?
C18 C21 1.534(15) . ?
C18 C19X 1.559(17) . ?
C18 C19 1.573(14) . ?
C18 C21X 1.592(16) . ?
C22 C24 1.538(13) . ?
C23 C28 1.385(12) . ?
C23 C24 1.419(11) . ?
C24 C25 1.359(12) . ?
C25 C26 1.380(14) . ?
C26 C27 1.399(13) . ?
C26 C29 1.532(13) . ?
C27 C28 1.410(12) . ?
C28 C33 1.517(11) . ?
C29 C32 1.496(19) . ?
C29 C31 1.528(15) . ?
C29 C30 1.559(19) . ?
C33 C35 1.514(10) . ?
C34 C35 1.381(10) . ?
C34 C39 1.406(9) . ?
C35 C36 1.397(10) . ?
C36 C37 1.392(12) . ?
C37 C38 1.370(11) . ?
C37 C40 1.546(11) . ?
C38 C39 1.389(9) . ?
C39 C44 1.513(10) . ?
C40 C41 1.498(17) . ?
C40 C42X 1.51(2) . ?
C40 C42 1.517(17) . ?
C40 C41X 1.527(18) . ?
C40 C43X 1.56(2) . ?
C40 C43 1.592(19) . ?
N1 C46 1.371(17) . ?
C46 C47 1.39(2) . ?
N2 C48 1.193(19) . ?
C48 C49 1.509(19) . ?

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
O3 Cr1 O2 93.7(2) . . ?
O3 Cr1 O4 92.5(2) . . ?
O2 Cr1 O4 173.7(2) . . ?
O3 Cr1 O3 85.3(2) . 3_666 ?
O2 Cr1 O3 90.1(2) . 3_666 ?
O4 Cr1 O3 89.3(2) . 3_666 ?
O3 Cr1 N1 92.8(3) . . ?
O2 Cr1 N1 90.8(3) . . ?
O4 Cr1 N1 90.0(3) . . ?
O3 Cr1 N1 177.9(3) 3_666 . ?
O3 Cr1 O1 178.5(2) . . ?
O2 Cr1 O1 86.89(19) . . ?
O4 Cr1 O1 86.93(18) . . ?
O3 Cr1 O1 93.32(18) 3_666 . ?
N1 Cr1 O1 88.6(3) . . ?
O3 Cr1 Cr1 45.75(15) . 3_666 ?
O2 Cr1 Cr1 92.42(15) . 3_666 ?
O4 Cr1 Cr1 91.08(15) . 3_666 ?
O3 Cr1 Cr1 39.53(14) 3_666 3_666 ?
N1 Cr1 Cr1 138.5(3) . 3_666 ?
O1 Cr1 Cr1 132.85(14) . 3_666 ?
C1 O1 C45 112.5(5) . . ?
C1 O1 Cr1 111.6(3) . . ?
C45 O1 Cr1 135.8(4) . . ?
C12 O2 Cr1 118.1(4) . . ?
C23 O3 Cr1 123.2(4) . . ?
C23 O3 Cr1 142.1(4) . 3_666 ?
Cr1 O3 Cr1 94.7(2) . 3_666 ?
C34 O4 Cr1 118.7(4) . . ?
C2 C1 C6 122.9(5) . . ?
C2 C1 O1 118.5(5) . . ?
C6 C1 O1 118.5(6) . . ?
C1 C2 C3 118.5(6) . . ?
C1 C2 C44 122.7(5) . . ?
C3 C2 C44 118.6(6) . . ?
C2 C3 C4 120.8(7) . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 C7 120.6(7) . . ?
C3 C4 C7 120.9(8) . . ?
C4 C5 C6 121.8(7) . . ?
C1 C6 C5 117.3(7) . . ?
C1 C6 C11 122.4(5) . . ?
C5 C6 C11 120.0(6) . . ?
C9 C7 C8X 140.8(14) . . ?
C9 C7 C10X 52.7(18) . . ?
C8X C7 C10X 113(2) . . ?
C9 C7 C9X 56.6(16) . . ?
C8X C7 C9X 110.1(18) . . ?
C10X C7 C9X 107.2(17) . . ?
C9 C7 C8 110.7(11) . . ?
C8X C7 C8 52.1(17) . . ?
C10X C7 C8 138.1(15) . . ?
C9X C7 C8 59.6(17) . . ?
C9 C7 C10 108.5(10) . . ?
C8X C7 C10 58(2) . . ?
C10X C7 C10 58.4(17) . . ?
C9X C7 C10 143.8(15) . . ?
C8 C7 C10 106.9(13) . . ?
C9 C7 C4 109.2(9) . . ?
C8X C7 C4 110.0(13) . . ?
C10X C7 C4 109.4(14) . . ?
C9X C7 C4 107.3(15) . . ?
C8 C7 C4 112.6(8) . . ?
C10 C7 C4 108.9(8) . . ?
C6 C11 C13 110.1(5) . . ?
O2 C12 C17 121.3(6) . . ?
O2 C12 C13 117.8(6) . . ?
C17 C12 C13 120.8(6) . . ?
C14 C13 C12 117.7(7) . . ?
C14 C13 C11 120.3(7) . . ?
C12 C13 C11 122.0(5) . . ?
C15 C14 C13 122.9(7) . . ?
C14 C15 C16 117.6(6) . . ?
C14 C15 C18 121.2(7) . . ?
C16 C15 C18 121.2(7) . . ?
C17 C16 C15 122.5(7) . . ?
C16 C17 C12 118.5(7) . . ?
C16 C17 C22 120.0(7) . . ?
C12 C17 C22 121.4(6) . . ?
C20X C18 C15 116.5(13) . . ?
C20 C18 C15 109.0(8) . . ?
C20X C18 C21 119.8(15) . . ?
C20 C18 C21 107.8(12) . . ?
C15 C18 C21 114.5(9) . . ?
C20X C18 C19X 114.5(15) . . ?
C20 C18 C19X 136.9(14) . . ?
C15 C18 C19X 106.6(13) . . ?
C21 C18 C19X 77.7(18) . . ?
C20X C18 C19 78.7(13) . . ?
C20 C18 C19 103.8(12) . . ?
C15 C18 C19 108.1(7) . . ?
C21 C18 C19 113.1(14) . . ?
C20X C18 C21X 106.3(13) . . ?
C20 C18 C21X 86.9(12) . . ?
C15 C18 C21X 107.1(12) . . ?
C19X C18 C21X 105.0(16) . . ?
C19 C18 C21X 137.2(14) . . ?
C17 C22 C24 112.1(6) . . ?
O3 C23 C28 120.4(7) . . ?
O3 C23 C24 120.8(8) . . ?
C28 C23 C24 118.8(8) . . ?
C25 C24 C23 119.2(9) . . ?
C25 C24 C22 120.3(8) . . ?
C23 C24 C22 120.5(7) . . ?
C24 C25 C26 124.0(9) . . ?
C25 C26 C27 116.9(8) . . ?
C25 C26 C29 122.9(9) . . ?
C27 C26 C29 120.1(10) . . ?
C26 C27 C28 121.0(9) . . ?
C23 C28 C27 120.0(8) . . ?
C23 C28 C33 122.5(7) . . ?
C27 C28 C33 117.5(8) . . ?
C32 C29 C31 109.8(12) . . ?
C32 C29 C26 113.2(9) . . ?
C31 C29 C26 107.9(9) . . ?
C32 C29 C30 113.4(12) . . ?
C31 C29 C30 103.1(10) . . ?
C26 C29 C30 108.7(10) . . ?
C35 C33 C28 111.6(5) . . ?
O4 C34 C35 122.1(6) . . ?
O4 C34 C39 118.0(6) . . ?
C35 C34 C39 119.9(6) . . ?
C34 C35 C36 119.1(7) . . ?
C34 C35 C33 121.7(6) . . ?
C36 C35 C33 119.1(6) . . ?
C37 C36 C35 122.4(7) . . ?
C38 C37 C36 116.7(7) . . ?
C38 C37 C40 122.0(8) . . ?
C36 C37 C40 121.4(7) . . ?
C37 C38 C39 123.5(7) . . ?
C38 C39 C34 118.4(6) . . ?
C38 C39 C44 121.1(6) . . ?
C34 C39 C44 120.4(5) . . ?
C41 C40 C42X 87.2(19) . . ?
C41 C40 C42 111.7(15) . . ?
C42X C40 C41X 106.1(17) . . ?
C42 C40 C41X 129.8(16) . . ?
C41 C40 C37 115.2(14) . . ?
C42X C40 C37 105.8(16) . . ?
C42 C40 C37 109.4(11) . . ?
C41X C40 C37 107.5(13) . . ?
C41 C40 C43X 117(2) . . ?
C42X C40 C43X 117.3(18) . . ?
C41X C40 C43X 107.4(16) . . ?
C37 C40 C43X 112.2(17) . . ?
C41 C40 C43 106.6(14) . . ?
C42 C40 C43 105.4(12) . . ?
C41X C40 C43 94.1(15) . . ?
C37 C40 C43 108.0(11) . . ?
C39 C44 C2 110.2(5) . . ?
C46 N1 Cr1 169.2(8) . . ?
N1 C46 C47 175.4(10) . . ?
N2 C48 C49 162(4) . . ?

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
O2 Cr1 O1 C1 -91.0(4) . . . . ?
O4 Cr1 O1 C1 90.0(4) . . . . ?
O3 Cr1 O1 C1 179.1(4) 3_666 . . . ?
N1 Cr1 O1 C1 -0.1(4) . . . . ?
Cr1 Cr1 O1 C1 178.6(3) 3_666 . . . ?
O2 Cr1 O1 C45 85.1(6) . . . . ?
O4 Cr1 O1 C45 -93.9(6) . . . . ?
O3 Cr1 O1 C45 -4.8(6) 3_666 . . . ?
N1 Cr1 O1 C45 176.0(7) . . . . ?
Cr1 Cr1 O1 C45 -5.3(7) 3_666 . . . ?
O3 Cr1 O2 C12 -85.7(5) . . . . ?
O3 Cr1 O2 C12 -171.0(5) 3_666 . . . ?
N1 Cr1 O2 C12 7.1(5) . . . . ?
O1 Cr1 O2 C12 95.7(5) . . . . ?
Cr1 Cr1 O2 C12 -131.5(5) 3_666 . . . ?
O2 Cr1 O3 C23 90.5(6) . . . . ?
O4 Cr1 O3 C23 -90.6(6) . . . . ?
O3 Cr1 O3 C23 -179.7(7) 3_666 . . . ?
N1 Cr1 O3 C23 -0.5(6) . . . . ?
Cr1 Cr1 O3 C23 -179.7(7) 3_666 . . . ?
O2 Cr1 O3 Cr1 -89.8(2) . . . 3_666 ?
O4 Cr1 O3 Cr1 89.1(2) . . . 3_666 ?
O3 Cr1 O3 Cr1 0.0 3_666 . . 3_666 ?
N1 Cr1 O3 Cr1 179.2(3) . . . 3_666 ?
O3 Cr1 O4 C34 85.4(5) . . . . ?
O3 Cr1 O4 C34 170.7(5) 3_666 . . . ?
N1 Cr1 O4 C34 -7.3(5) . . . . ?
O1 Cr1 O4 C34 -95.9(4) . . . . ?
Cr1 Cr1 O4 C34 131.2(4) 3_666 . . . ?
C45 O1 C1 C2 95.1(7) . . . . ?
Cr1 O1 C1 C2 -87.8(6) . . . . ?
C45 O1 C1 C6 -88.4(7) . . . . ?
Cr1 O1 C1 C6 88.6(6) . . . . ?
C6 C1 C2 C3 3.3(10) . . . . ?
O1 C1 C2 C3 179.6(6) . . . . ?
C6 C1 C2 C44 -172.3(6) . . . . ?
O1 C1 C2 C44 4.0(9) . . . . ?
C1 C2 C3 C4 -1.6(10) . . . . ?
C44 C2 C3 C4 174.2(6) . . . . ?
C2 C3 C4 C5 -0.7(11) . . . . ?
C2 C3 C4 C7 -179.1(7) . . . . ?
C3 C4 C5 C6 1.3(11) . . . . ?
C7 C4 C5 C6 179.8(7) . . . . ?
C2 C1 C6 C5 -2.6(9) . . . . ?
O1 C1 C6 C5 -178.9(6) . . . . ?
C2 C1 C6 C11 171.7(6) . . . . ?
O1 C1 C6 C11 -4.5(9) . . . . ?
C4 C5 C6 C1 0.3(10) . . . . ?
C4 C5 C6 C11 -174.3(7) . . . . ?
C5 C4 C7 C9 61.5(12) . . . . ?
C3 C4 C7 C9 -120.1(11) . . . . ?
C5 C4 C7 C8X -119(2) . . . . ?
C3 C4 C7 C8X 60(2) . . . . ?
C5 C4 C7 C10X 5(2) . . . . ?
C3 C4 C7 C10X -176.2(19) . . . . ?
C5 C4 C7 C9X 121.3(18) . . . . ?
C3 C4 C7 C9X -60.2(18) . . . . ?
C5 C4 C7 C8 -175.1(12) . . . . ?
C3 C4 C7 C8 3.3(15) . . . . ?
C5 C4 C7 C10 -56.8(12) . . . . ?
C3 C4 C7 C10 121.7(11) . . . . ?
C1 C6 C11 C13 -96.8(7) . . . . ?
C5 C6 C11 C13 77.4(7) . . . . ?
Cr1 O2 C12 C17 84.0(7) . . . . ?
Cr1 O2 C12 C13 -92.9(6) . . . . ?
O2 C12 C13 C14 179.5(6) . . . . ?
C17 C12 C13 C14 2.6(10) . . . . ?
O2 C12 C13 C11 3.3(9) . . . . ?
C17 C12 C13 C11 -173.6(6) . . . . ?
C6 C11 C13 C14 -82.9(7) . . . . ?
C6 C11 C13 C12 93.2(7) . . . . ?
C12 C13 C14 C15 -1.3(11) . . . . ?
C11 C13 C14 C15 175.0(7) . . . . ?
C13 C14 C15 C16 0.5(11) . . . . ?
C13 C14 C15 C18 -179.0(7) . . . . ?
C14 C15 C16 C17 -1.1(11) . . . . ?
C18 C15 C16 C17 178.4(7) . . . . ?
C15 C16 C17 C12 2.4(11) . . . . ?
C15 C16 C17 C22 -175.1(7) . . . . ?
O2 C12 C17 C16 -179.9(6) . . . . ?
C13 C12 C17 C16 -3.1(10) . . . . ?
O2 C12 C17 C22 -2.4(10) . . . . ?
C13 C12 C17 C22 174.3(6) . . . . ?
C14 C15 C18 C20X -17.0(15) . . . . ?
C16 C15 C18 C20X 163.5(13) . . . . ?
C14 C15 C18 C20 -43.1(13) . . . . ?
C16 C15 C18 C20 137.4(12) . . . . ?
C14 C15 C18 C21 -163.9(15) . . . . ?
C16 C15 C18 C21 16.6(17) . . . . ?
C14 C15 C18 C19X 112.3(15) . . . . ?
C16 C15 C18 C19X -67.2(15) . . . . ?
C14 C15 C18 C19 69.1(14) . . . . ?
C16 C15 C18 C19 -110.4(13) . . . . ?
C14 C15 C18 C21X -135.7(13) . . . . ?
C16 C15 C18 C21X 44.8(14) . . . . ?
C16 C17 C22 C24 84.3(8) . . . . ?
C12 C17 C22 C24 -93.1(8) . . . . ?
Cr1 O3 C23 C28 90.1(7) . . . . ?
Cr1 O3 C23 C28 -89.4(9) 3_666 . . . ?
Cr1 O3 C23 C24 -89.2(7) . . . . ?
Cr1 O3 C23 C24 91.3(9) 3_666 . . . ?
O3 C23 C24 C25 -178.0(6) . . . . ?
C28 C23 C24 C25 2.7(10) . . . . ?
O3 C23 C24 C22 3.8(9) . . . . ?
C28 C23 C24 C22 -175.4(6) . . . . ?
C17 C22 C24 C25 -88.9(8) . . . . ?
C17 C22 C24 C23 89.2(8) . . . . ?
C23 C24 C25 C26 -0.8(11) . . . . ?
C22 C24 C25 C26 177.4(7) . . . . ?
C24 C25 C26 C27 -1.1(12) . . . . ?
C24 C25 C26 C29 175.9(8) . . . . ?
C25 C26 C27 C28 1.0(11) . . . . ?
C29 C26 C27 C28 -176.0(7) . . . . ?
O3 C23 C28 C27 177.9(6) . . . . ?
C24 C23 C28 C27 -2.8(9) . . . . ?
O3 C23 C28 C33 -3.0(9) . . . . ?
C24 C23 C28 C33 176.3(6) . . . . ?
C26 C27 C28 C23 0.9(10) . . . . ?
C26 C27 C28 C33 -178.2(6) . . . . ?
C25 C26 C29 C32 146.1(13) . . . . ?
C27 C26 C29 C32 -37.0(15) . . . . ?
C25 C26 C29 C31 -92.1(11) . . . . ?
C27 C26 C29 C31 84.8(11) . . . . ?
C25 C26 C29 C30 19.1(13) . . . . ?
C27 C26 C29 C30 -164.1(9) . . . . ?
C23 C28 C33 C35 -88.2(8) . . . . ?
C27 C28 C33 C35 90.8(7) . . . . ?
Cr1 O4 C34 C35 -84.3(6) . . . . ?
Cr1 O4 C34 C39 93.9(6) . . . . ?
O4 C34 C35 C36 -179.7(5) . . . . ?
C39 C34 C35 C36 2.1(9) . . . . ?
O4 C34 C35 C33 2.7(9) . . . . ?
C39 C34 C35 C33 -175.5(6) . . . . ?
C28 C33 C35 C34 90.8(8) . . . . ?
C28 C33 C35 C36 -86.8(8) . . . . ?
C34 C35 C36 C37 -2.3(10) . . . . ?
C33 C35 C36 C37 175.3(6) . . . . ?
C35 C36 C37 C38 2.2(10) . . . . ?
C35 C36 C37 C40 -178.1(7) . . . . ?
C36 C37 C38 C39 -1.8(11) . . . . ?
C40 C37 C38 C39 178.4(7) . . . . ?
C37 C38 C39 C34 1.7(10) . . . . ?
C37 C38 C39 C44 -174.1(6) . . . . ?
O4 C34 C39 C38 180.0(5) . . . . ?
C35 C34 C39 C38 -1.8(9) . . . . ?
O4 C34 C39 C44 -4.2(8) . . . . ?
C35 C34 C39 C44 174.0(5) . . . . ?
C38 C37 C40 C41 -153.7(17) . . . . ?
C36 C37 C40 C41 26.6(19) . . . . ?
C38 C37 C40 C42X 112(2) . . . . ?
C36 C37 C40 C42X -68(2) . . . . ?
C38 C37 C40 C42 79.5(16) . . . . ?
C36 C37 C40 C42 -100.3(15) . . . . ?
C38 C37 C40 C41X -135.2(15) . . . . ?
C36 C37 C40 C41X 45.1(16) . . . . ?
C38 C37 C40 C43X -17.2(18) . . . . ?
C36 C37 C40 C43X 163.0(17) . . . . ?
C38 C37 C40 C43 -34.7(12) . . . . ?
C36 C37 C40 C43 145.5(10) . . . . ?
C38 C39 C44 C2 82.9(7) . . . . ?
C34 C39 C44 C2 -92.7(7) . . . . ?
C1 C2 C44 C39 98.7(7) . . . . ?
C3 C2 C44 C39 -76.9(7) . . . . ?
O3 Cr1 N1 C46 -2(4) . . . . ?
O2 Cr1 N1 C46 -95(4) . . . . ?
O4 Cr1 N1 C46 91(4) . . . . ?
O1 Cr1 N1 C46 178(4) . . . . ?
Cr1 Cr1 N1 C46 -1(4) 3_666 . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.617
_refine_diff_density_min         -2.209
_refine_diff_density_rms         0.168

data_9
_database_code_depnum_ccdc_archive 'CCDC 697243'

_chemical_name_common            'Compound 9'
_chemical_melting_point          ?
_chemical_formula_moiety         'C140 H176 Cr2 N4 Na2 O14, 4(C2 H3 N)'
_chemical_formula_sum            'C148 H188 Cr2 N8 Na2 O14'
_chemical_formula_weight         2453.04

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'
Na Na 0.0362 0.0249 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.8211(11)
_cell_length_b                   18.3704(13)
_cell_length_c                   24.2099(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.1033(10)
_cell_angle_gamma                90.00
_cell_volume                     6853.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11810
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.18

_exptl_crystal_description       block
_exptl_crystal_colour            blue-green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2628
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   '(SADABS v2007/2; Sheldrick, 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            60130
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         26.48
_reflns_number_total             14125
_reflns_number_gt                8950
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al</i>, 1993)'
_computing_publication_material  
;
SHELXTL, PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen <i>et al.</i>, 2004)
;

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+4.2729P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14125
_refine_ls_number_parameters     818
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1725
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.03814(3) 0.02114(2) 0.449031(18) 0.02368(12) Uani 1 1 d . . .
O1 O 0.15399(12) 0.01105(10) 0.43250(8) 0.0266(4) Uani 1 1 d . . .
O2 O 0.06020(13) 0.11585(10) 0.49336(8) 0.0272(4) Uani 1 1 d D . .
H2 H 0.039(2) 0.1076(18) 0.5217(12) 0.041 Uiso 1 1 d D . .
O3 O -0.00722(13) 0.08330(10) 0.57129(8) 0.0288(4) Uani 1 1 d . . .
O4 O 0.00625(12) -0.06884(10) 0.62121(8) 0.0275(4) Uani 1 1 d . . .
O5 O 0.24239(15) -0.09735(11) 0.57360(9) 0.0358(5) Uani 1 1 d D . .
H5 H 0.254(2) -0.093(2) 0.5425(12) 0.054 Uiso 1 1 d D . .
O6 O 0.24488(15) -0.09328(12) 0.47058(9) 0.0389(5) Uani 1 1 d D . .
H6 H 0.213(2) -0.0611(18) 0.4518(15) 0.058 Uiso 1 1 d D . .
O7 O 0.07704(12) -0.01811(10) 0.52919(8) 0.0253(4) Uani 1 1 d D . .
H7 H 0.097(2) -0.0571(14) 0.5318(14) 0.038 Uiso 1 1 d D . .
C1 C 0.19383(18) 0.04532(15) 0.39540(11) 0.0262(6) Uani 1 1 d . . .
C2 C 0.22098(18) 0.00524(15) 0.35321(12) 0.0274(6) Uani 1 1 d . . .
C3 C 0.26431(18) 0.04053(16) 0.31714(12) 0.0296(6) Uani 1 1 d . . .
H3 H 0.2807 0.0131 0.2880 0.036 Uiso 1 1 calc R . .
C4 C 0.28475(19) 0.11409(16) 0.32177(12) 0.0326(7) Uani 1 1 d . . .
C5 C 0.26096(19) 0.15152(16) 0.36602(12) 0.0320(7) Uani 1 1 d . . .
H5A H 0.2753 0.2017 0.3710 0.038 Uiso 1 1 calc R . .
C6 C 0.21748(18) 0.11901(16) 0.40309(12) 0.0294(6) Uani 1 1 d . . .
C7 C 0.3373(2) 0.15331(17) 0.28434(13) 0.0392(8) Uani 1 1 d . . .
C8 C 0.3474(3) 0.1080(2) 0.23449(15) 0.0516(9) Uani 1 1 d . . .
H8A H 0.3833 0.0653 0.2480 0.077 Uiso 1 1 calc R . .
H8B H 0.3753 0.1372 0.2098 0.077 Uiso 1 1 calc R . .
H8C H 0.2901 0.0921 0.2132 0.077 Uiso 1 1 calc R . .
C9 C 0.4283(3) 0.1708(3) 0.32081(17) 0.0675(12) Uani 1 1 d . . .
H9A H 0.4589 0.1253 0.3337 0.101 Uiso 1 1 calc R . .
H9B H 0.4226 0.1997 0.3538 0.101 Uiso 1 1 calc R . .
H9C H 0.4612 0.1985 0.2981 0.101 Uiso 1 1 calc R . .
C10 C 0.2930(3) 0.22447(19) 0.26214(17) 0.0599(11) Uani 1 1 d . . .
H10A H 0.3258 0.2483 0.2374 0.090 Uiso 1 1 calc R . .
H10B H 0.2908 0.2566 0.2941 0.090 Uiso 1 1 calc R . .
H10C H 0.2338 0.2144 0.2406 0.090 Uiso 1 1 calc R . .
C11 C 0.20916(19) 0.15893(16) 0.45604(12) 0.0311(6) Uani 1 1 d . . .
H11A H 0.2085 0.1222 0.4858 0.037 Uiso 1 1 calc R . .
H11B H 0.2622 0.1887 0.4689 0.037 Uiso 1 1 calc R . .
C12 C 0.06339(19) 0.18725(14) 0.47648(11) 0.0264(6) Uani 1 1 d . . .
C13 C 0.13186(19) 0.20808(15) 0.45264(12) 0.0290(6) Uani 1 1 d . . .
C14 C 0.1314(2) 0.27841(16) 0.43124(13) 0.0368(7) Uani 1 1 d . . .
H14 H 0.1772 0.2926 0.4140 0.044 Uiso 1 1 calc R . .
C15 C 0.0675(2) 0.32857(16) 0.43398(14) 0.0379(7) Uani 1 1 d . . .
C16 C 0.0046(2) 0.30745(16) 0.46295(13) 0.0343(7) Uani 1 1 d . . .
H16 H -0.0377 0.3421 0.4679 0.041 Uiso 1 1 calc R . .
C17 C 0.00139(19) 0.23760(15) 0.48489(12) 0.0289(6) Uani 1 1 d . . .
C18 C 0.0647(3) 0.40406(18) 0.40666(18) 0.0579(10) Uani 1 1 d U . .
C19 C 0.1303(4) 0.4144(2) 0.3720(2) 0.0882(16) Uani 1 1 d U . .
H19A H 0.1161 0.4582 0.3486 0.132 Uiso 1 1 calc R . .
H19B H 0.1302 0.3720 0.3475 0.132 Uiso 1 1 calc R . .
H19C H 0.1880 0.4200 0.3972 0.132 Uiso 1 1 calc R . .
C20 C -0.0233(4) 0.4077(3) 0.3586(3) 0.1055(17) Uani 1 1 d U . .
H20A H -0.0731 0.4060 0.3764 0.158 Uiso 1 1 calc R . .
H20B H -0.0258 0.3663 0.3328 0.158 Uiso 1 1 calc R . .
H20C H -0.0249 0.4532 0.3372 0.158 Uiso 1 1 calc R . .
C21 C 0.0582(6) 0.4619(2) 0.4459(3) 0.138(3) Uani 1 1 d U . .
H21A H 0.1086 0.4604 0.4780 0.207 Uiso 1 1 calc R . .
H21B H 0.0050 0.4557 0.4597 0.207 Uiso 1 1 calc R . .
H21C H 0.0565 0.5090 0.4266 0.207 Uiso 1 1 calc R . .
C22 C -0.06654(19) 0.21806(16) 0.51744(12) 0.0301(6) Uani 1 1 d . . .
H22A H -0.0944 0.1719 0.5020 0.036 Uiso 1 1 calc R . .
H22B H -0.1118 0.2563 0.5105 0.036 Uiso 1 1 calc R . .
C23 C -0.01243(18) 0.14128(15) 0.60577(11) 0.0259(6) Uani 1 1 d . . .
C24 C -0.03357(18) 0.20947(15) 0.58117(11) 0.0268(6) Uani 1 1 d . . .
C25 C -0.02772(19) 0.26969(16) 0.61683(12) 0.0300(6) Uani 1 1 d . . .
H25 H -0.0404 0.3165 0.6003 0.036 Uiso 1 1 calc R . .
C26 C -0.00403(19) 0.26410(16) 0.67556(12) 0.0309(6) Uani 1 1 d . . .
C27 C 0.01063(19) 0.19461(16) 0.69803(12) 0.0307(6) Uani 1 1 d . . .
H27 H 0.0244 0.1891 0.7381 0.037 Uiso 1 1 calc R . .
C28 C 0.00608(18) 0.13258(15) 0.66461(12) 0.0274(6) Uani 1 1 d . . .
C29 C 0.0010(2) 0.33239(17) 0.71291(14) 0.0399(8) Uani 1 1 d . . .
C30 C 0.0634(3) 0.3878(2) 0.69698(16) 0.0589(11) Uani 1 1 d . . .
H30A H 0.0671 0.4305 0.7216 0.088 Uiso 1 1 calc R . .
H30B H 0.0421 0.4026 0.6574 0.088 Uiso 1 1 calc R . .
H30C H 0.1210 0.3658 0.7017 0.088 Uiso 1 1 calc R . .
C31 C -0.0902(3) 0.3661(2) 0.70345(16) 0.0643(12) Uani 1 1 d . . .
H31A H -0.1302 0.3308 0.7140 0.096 Uiso 1 1 calc R . .
H31B H -0.1106 0.3792 0.6634 0.096 Uiso 1 1 calc R . .
H31C H -0.0879 0.4099 0.7269 0.096 Uiso 1 1 calc R . .
C32 C 0.0332(2) 0.31520(19) 0.77601(13) 0.0449(8) Uani 1 1 d . . .
H32A H 0.0911 0.2933 0.7825 0.067 Uiso 1 1 calc R . .
H32B H -0.0068 0.2811 0.7879 0.067 Uiso 1 1 calc R . .
H32C H 0.0361 0.3602 0.7981 0.067 Uiso 1 1 calc R . .
C33 C 0.01366(19) 0.05758(15) 0.69089(12) 0.0281(6) Uani 1 1 d . . .
H33A H 0.0120 0.0631 0.7313 0.034 Uiso 1 1 calc R . .
H33B H -0.0385 0.0295 0.6724 0.034 Uiso 1 1 calc R . .
C34 C 0.08239(18) -0.05206(15) 0.65632(11) 0.0268(6) Uani 1 1 d . . .
C35 C 0.09238(18) 0.01248(15) 0.68820(11) 0.0274(6) Uani 1 1 d . . .
C36 C 0.17282(19) 0.02993(15) 0.72228(12) 0.0308(6) Uani 1 1 d . . .
H36 H 0.1791 0.0747 0.7425 0.037 Uiso 1 1 calc R . .
C37 C 0.24501(19) -0.01590(16) 0.72799(12) 0.0319(6) Uani 1 1 d . . .
C38 C 0.2313(2) -0.08226(16) 0.69904(12) 0.0320(7) Uani 1 1 d . . .
H38 H 0.2780 -0.1160 0.7040 0.038 Uiso 1 1 calc R . .
C39 C 0.15309(19) -0.10100(15) 0.66359(12) 0.0297(6) Uani 1 1 d . . .
C40 C 0.3323(2) 0.00286(18) 0.76683(14) 0.0414(8) Uani 1 1 d . . .
C41 C 0.3411(3) 0.0839(2) 0.7785(2) 0.0730(13) Uani 1 1 d . . .
H41A H 0.3335 0.1103 0.7425 0.110 Uiso 1 1 calc R . .
H41B H 0.3989 0.0942 0.8021 0.110 Uiso 1 1 calc R . .
H41C H 0.2968 0.0995 0.7984 0.110 Uiso 1 1 calc R . .
C42 C 0.3374(3) -0.0356(3) 0.82299(17) 0.0732(13) Uani 1 1 d . . .
H42A H 0.2895 -0.0192 0.8395 0.110 Uiso 1 1 calc R . .
H42B H 0.3928 -0.0240 0.8490 0.110 Uiso 1 1 calc R . .
H42C H 0.3332 -0.0883 0.8167 0.110 Uiso 1 1 calc R . .
C43 C 0.4069(2) -0.0217(2) 0.74164(19) 0.0652(12) Uani 1 1 d . . .
H43A H 0.4052 -0.0748 0.7374 0.098 Uiso 1 1 calc R . .
H43B H 0.4620 -0.0072 0.7668 0.098 Uiso 1 1 calc R . .
H43C H 0.4017 0.0010 0.7044 0.098 Uiso 1 1 calc R . .
C44 C 0.1390(2) -0.17341(16) 0.63302(12) 0.0323(7) Uani 1 1 d . . .
H44A H 0.1161 -0.2081 0.6573 0.039 Uiso 1 1 calc R . .
H44B H 0.0935 -0.1667 0.5979 0.039 Uiso 1 1 calc R . .
C45 C 0.26547(19) -0.16865(16) 0.58623(12) 0.0308(6) Uani 1 1 d . . .
C46 C 0.21672(19) -0.20798(16) 0.61714(12) 0.0307(6) Uani 1 1 d . . .
C47 C 0.2383(2) -0.28020(17) 0.62953(13) 0.0353(7) Uani 1 1 d . . .
H47 H 0.2054 -0.3074 0.6507 0.042 Uiso 1 1 calc R . .
C48 C 0.3069(2) -0.31442(17) 0.61196(13) 0.0383(7) Uani 1 1 d . . .
C49 C 0.3542(2) -0.27311(17) 0.58220(13) 0.0369(7) Uani 1 1 d . . .
H49 H 0.4014 -0.2952 0.5703 0.044 Uiso 1 1 calc R . .
C50 C 0.3354(2) -0.19978(17) 0.56886(12) 0.0332(7) Uani 1 1 d . . .
C51 C 0.3267(3) -0.39496(19) 0.62628(16) 0.0518(9) Uani 1 1 d U . .
C52 C 0.2587(3) -0.4413(2) 0.5881(3) 0.1072(19) Uani 1 1 d U . .
H52A H 0.2013 -0.4295 0.5946 0.161 Uiso 1 1 calc R . .
H52B H 0.2713 -0.4929 0.5966 0.161 Uiso 1 1 calc R . .
H52C H 0.2593 -0.4317 0.5484 0.161 Uiso 1 1 calc R . .
C53 C 0.4130(3) -0.4183(2) 0.6140(2) 0.0772(13) Uani 1 1 d U . .
H53A H 0.4105 -0.4129 0.5734 0.116 Uiso 1 1 calc R . .
H53B H 0.4243 -0.4693 0.6250 0.116 Uiso 1 1 calc R . .
H53C H 0.4596 -0.3877 0.6357 0.116 Uiso 1 1 calc R . .
C54 C 0.3295(6) -0.4074(3) 0.6886(2) 0.150(3) Uani 1 1 d U . .
H54A H 0.3792 -0.3814 0.7117 0.224 Uiso 1 1 calc R . .
H54B H 0.3353 -0.4596 0.6970 0.224 Uiso 1 1 calc R . .
H54C H 0.2758 -0.3892 0.6974 0.224 Uiso 1 1 calc R . .
C55 C 0.3944(2) -0.15589(18) 0.54003(13) 0.0370(7) Uani 1 1 d . . .
H55A H 0.4545 -0.1738 0.5543 0.044 Uiso 1 1 calc R . .
H55B H 0.3931 -0.1047 0.5526 0.044 Uiso 1 1 calc R . .
C56 C 0.30344(19) -0.12149(16) 0.44301(12) 0.0309(6) Uani 1 1 d . . .
C57 C 0.3760(2) -0.15593(16) 0.47557(13) 0.0335(7) Uani 1 1 d . . .
C58 C 0.4350(2) -0.18752(17) 0.44750(14) 0.0383(7) Uani 1 1 d . . .
H58 H 0.4847 -0.2116 0.4693 0.046 Uiso 1 1 calc R . .
C59 C 0.4236(2) -0.18503(18) 0.38896(14) 0.0411(8) Uani 1 1 d . . .
C60 C 0.3506(2) -0.14859(17) 0.35843(13) 0.0359(7) Uani 1 1 d . . .
H60 H 0.3422 -0.1454 0.3184 0.043 Uiso 1 1 calc R . .
C61 C 0.28976(19) -0.11681(15) 0.38405(12) 0.0303(6) Uani 1 1 d . . .
C62 C 0.4879(2) -0.2187(2) 0.35757(16) 0.0546(10) Uani 1 1 d . . .
C63 C 0.5606(3) -0.2597(3) 0.3981(2) 0.0974(19) Uani 1 1 d . . .
H63A H 0.5369 -0.3034 0.4121 0.146 Uiso 1 1 calc R . .
H63B H 0.5864 -0.2281 0.4301 0.146 Uiso 1 1 calc R . .
H63C H 0.6053 -0.2738 0.3779 0.146 Uiso 1 1 calc R . .
C64 C 0.4389(3) -0.2703(3) 0.3126(2) 0.0785(14) Uani 1 1 d . . .
H64A H 0.3929 -0.2436 0.2865 0.118 Uiso 1 1 calc R . .
H64B H 0.4132 -0.3096 0.3308 0.118 Uiso 1 1 calc R . .
H64C H 0.4790 -0.2911 0.2914 0.118 Uiso 1 1 calc R . .
C65 C 0.5289(3) -0.1595(3) 0.3290(2) 0.0735(13) Uani 1 1 d . . .
H65A H 0.5679 -0.1815 0.3075 0.110 Uiso 1 1 calc R . .
H65B H 0.5621 -0.1267 0.3578 0.110 Uiso 1 1 calc R . .
H65C H 0.4834 -0.1320 0.3032 0.110 Uiso 1 1 calc R . .
C66 C 0.21122(19) -0.07697(15) 0.34998(12) 0.0297(6) Uani 1 1 d . . .
H66A H 0.1595 -0.0911 0.3641 0.036 Uiso 1 1 calc R . .
H66B H 0.2013 -0.0923 0.3098 0.036 Uiso 1 1 calc R . .
Na1 Na 0.20568(8) 0.02405(7) 0.59962(5) 0.0381(3) Uani 1 1 d . . .
N1 N 0.2083(2) 0.15362(18) 0.61185(13) 0.0529(8) Uani 1 1 d . . .
C67 C 0.2019(2) 0.2142(2) 0.60337(14) 0.0432(8) Uani 1 1 d . . .
C68 C 0.1930(3) 0.2921(2) 0.59130(17) 0.0559(10) Uani 1 1 d . . .
H68A H 0.1791 0.2998 0.5502 0.084 Uiso 1 1 calc R . .
H68B H 0.2476 0.3168 0.6083 0.084 Uiso 1 1 calc R . .
H68C H 0.1463 0.3120 0.6073 0.084 Uiso 1 1 calc R . .
N2 N 0.3359(2) 0.04316(19) 0.55661(18) 0.0690(10) Uani 1 1 d . . .
C69 C 0.3688(3) 0.0505(2) 0.5189(2) 0.0619(11) Uani 1 1 d . . .
C70 C 0.4115(3) 0.0585(3) 0.4715(2) 0.0792(14) Uani 1 1 d . . .
H70A H 0.4735 0.0677 0.4862 0.119 Uiso 1 1 calc R . .
H70B H 0.3855 0.0993 0.4476 0.119 Uiso 1 1 calc R . .
H70C H 0.4040 0.0136 0.4490 0.119 Uiso 1 1 calc R . .
N3 N 0.3936(3) 0.2950(3) 0.4422(2) 0.1071(16) Uani 1 1 d . . .
C71 C 0.3932(3) 0.3521(3) 0.4580(2) 0.0779(14) Uani 1 1 d . . .
C72 C 0.3957(4) 0.4252(3) 0.4811(3) 0.133(3) Uani 1 1 d . . .
H72A H 0.3508 0.4301 0.5029 0.200 Uiso 1 1 calc R . .
H72B H 0.3850 0.4606 0.4499 0.200 Uiso 1 1 calc R . .
H72C H 0.4528 0.4342 0.5059 0.200 Uiso 1 1 calc R . .
N4 N 0.3992(4) 0.6075(3) 0.45916(19) 0.1023(16) Uani 1 1 d . . .
C73 C 0.3378(4) 0.6419(3) 0.44585(19) 0.0707(12) Uani 1 1 d . . .
C74 C 0.2623(3) 0.6868(3) 0.4294(2) 0.0731(13) Uani 1 1 d . . .
H74A H 0.2600 0.7212 0.4600 0.110 Uiso 1 1 calc R . .
H74B H 0.2103 0.6562 0.4220 0.110 Uiso 1 1 calc R . .
H74C H 0.2651 0.7138 0.3949 0.110 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0284(2) 0.0218(2) 0.0252(2) 0.00039(18) 0.01526(18) -0.00073(19)
O1 0.0305(10) 0.0243(10) 0.0304(10) 0.0021(8) 0.0185(8) 0.0011(8)
O2 0.0380(11) 0.0223(10) 0.0273(10) 0.0007(8) 0.0200(9) -0.0032(8)
O3 0.0414(12) 0.0221(10) 0.0289(10) -0.0033(8) 0.0208(9) -0.0035(8)
O4 0.0314(11) 0.0263(10) 0.0281(10) 0.0033(8) 0.0135(8) -0.0007(8)
O5 0.0471(13) 0.0292(11) 0.0376(12) 0.0069(9) 0.0233(10) 0.0117(9)
O6 0.0444(13) 0.0426(13) 0.0361(12) 0.0063(10) 0.0223(10) 0.0186(10)
O7 0.0297(10) 0.0210(9) 0.0294(10) 0.0008(8) 0.0153(8) 0.0015(8)
C1 0.0267(14) 0.0274(14) 0.0282(14) 0.0028(11) 0.0140(12) -0.0010(11)
C2 0.0263(14) 0.0281(15) 0.0306(14) 0.0010(12) 0.0122(12) 0.0005(11)
C3 0.0304(15) 0.0322(16) 0.0310(15) -0.0010(12) 0.0169(12) -0.0010(12)
C4 0.0331(16) 0.0341(16) 0.0358(16) 0.0044(13) 0.0191(13) 0.0000(13)
C5 0.0373(17) 0.0258(15) 0.0377(16) 0.0011(12) 0.0185(14) -0.0023(13)
C6 0.0298(15) 0.0283(15) 0.0348(15) 0.0000(12) 0.0171(12) 0.0020(12)
C7 0.0466(19) 0.0387(18) 0.0404(17) 0.0006(14) 0.0271(15) -0.0089(15)
C8 0.064(2) 0.051(2) 0.052(2) 0.0030(17) 0.0385(19) -0.0070(18)
C9 0.054(2) 0.099(3) 0.057(2) -0.005(2) 0.031(2) -0.028(2)
C10 0.091(3) 0.040(2) 0.064(2) 0.0123(18) 0.050(2) -0.001(2)
C11 0.0348(16) 0.0290(15) 0.0345(16) -0.0010(12) 0.0184(13) -0.0036(13)
C12 0.0368(16) 0.0189(13) 0.0270(14) -0.0019(11) 0.0149(12) -0.0015(12)
C13 0.0386(17) 0.0255(14) 0.0282(14) -0.0038(12) 0.0183(12) -0.0027(12)
C14 0.0494(19) 0.0279(15) 0.0421(18) 0.0017(13) 0.0288(15) -0.0064(14)
C15 0.051(2) 0.0254(15) 0.0440(18) 0.0042(13) 0.0249(15) 0.0004(14)
C16 0.0445(18) 0.0259(15) 0.0379(16) 0.0011(13) 0.0204(14) 0.0036(13)
C17 0.0372(16) 0.0260(14) 0.0272(14) -0.0030(12) 0.0150(13) -0.0034(12)
C18 0.086(3) 0.0284(17) 0.075(3) 0.0141(16) 0.051(2) 0.0068(18)
C19 0.118(4) 0.055(3) 0.113(4) 0.040(3) 0.072(3) 0.010(3)
C20 0.108(3) 0.082(4) 0.129(4) 0.060(3) 0.033(3) 0.015(3)
C21 0.308(9) 0.027(2) 0.111(4) 0.000(2) 0.115(5) -0.005(4)
C22 0.0353(16) 0.0275(15) 0.0317(15) -0.0011(12) 0.0167(13) 0.0031(12)
C23 0.0265(14) 0.0262(14) 0.0298(14) -0.0054(11) 0.0167(12) -0.0044(11)
C24 0.0279(15) 0.0279(15) 0.0287(14) 0.0000(12) 0.0153(12) -0.0015(12)
C25 0.0325(16) 0.0269(15) 0.0346(16) -0.0015(12) 0.0158(13) 0.0039(12)
C26 0.0324(16) 0.0289(15) 0.0345(16) -0.0070(12) 0.0144(13) 0.0022(12)
C27 0.0323(16) 0.0342(16) 0.0289(15) -0.0022(12) 0.0138(12) 0.0041(13)
C28 0.0267(14) 0.0295(15) 0.0302(14) -0.0015(12) 0.0152(12) 0.0007(12)
C29 0.049(2) 0.0327(17) 0.0387(17) -0.0102(14) 0.0115(15) 0.0073(15)
C30 0.086(3) 0.037(2) 0.050(2) -0.0109(17) 0.010(2) -0.0106(19)
C31 0.074(3) 0.064(3) 0.051(2) -0.0221(19) 0.006(2) 0.034(2)
C32 0.057(2) 0.0427(19) 0.0352(17) -0.0121(15) 0.0096(15) 0.0067(16)
C33 0.0346(16) 0.0275(14) 0.0263(14) -0.0004(12) 0.0153(12) 0.0021(12)
C34 0.0311(15) 0.0293(14) 0.0249(14) 0.0052(12) 0.0167(12) 0.0001(12)
C35 0.0332(15) 0.0274(15) 0.0255(14) 0.0045(12) 0.0145(12) 0.0013(12)
C36 0.0381(17) 0.0263(15) 0.0321(15) -0.0009(12) 0.0163(13) -0.0007(12)
C37 0.0346(16) 0.0340(16) 0.0296(15) 0.0025(13) 0.0129(12) 0.0021(13)
C38 0.0358(17) 0.0322(16) 0.0308(15) 0.0040(13) 0.0137(13) 0.0083(13)
C39 0.0378(17) 0.0304(15) 0.0257(14) 0.0027(12) 0.0172(13) 0.0023(13)
C40 0.0389(18) 0.0398(18) 0.0442(18) -0.0035(15) 0.0066(15) 0.0054(15)
C41 0.047(2) 0.056(3) 0.102(4) -0.024(2) -0.011(2) -0.001(2)
C42 0.062(3) 0.100(4) 0.050(2) 0.007(2) -0.004(2) 0.005(2)
C43 0.036(2) 0.074(3) 0.086(3) -0.025(2) 0.016(2) -0.0054(19)
C44 0.0381(17) 0.0311(16) 0.0317(15) 0.0000(12) 0.0163(13) 0.0008(13)
C45 0.0351(16) 0.0313(16) 0.0278(14) 0.0022(12) 0.0111(12) 0.0065(13)
C46 0.0346(16) 0.0304(15) 0.0284(15) -0.0016(12) 0.0101(12) 0.0044(13)
C47 0.0432(18) 0.0330(16) 0.0329(16) -0.0002(13) 0.0155(14) 0.0023(14)
C48 0.048(2) 0.0331(17) 0.0337(16) 0.0022(13) 0.0092(14) 0.0099(14)
C49 0.0401(18) 0.0389(18) 0.0333(16) 0.0014(14) 0.0119(14) 0.0121(14)
C50 0.0364(17) 0.0357(17) 0.0288(15) 0.0015(13) 0.0103(13) 0.0059(13)
C51 0.069(2) 0.0345(18) 0.057(2) 0.0104(16) 0.0238(18) 0.0169(16)
C52 0.078(3) 0.035(2) 0.202(5) -0.018(3) 0.019(3) 0.002(2)
C53 0.068(3) 0.050(2) 0.115(4) 0.023(2) 0.023(3) 0.028(2)
C54 0.304(9) 0.085(4) 0.084(3) 0.058(3) 0.095(4) 0.104(5)
C55 0.0320(17) 0.0412(18) 0.0401(17) 0.0024(14) 0.0133(14) 0.0061(14)
C56 0.0325(16) 0.0281(15) 0.0387(16) 0.0001(13) 0.0216(13) 0.0003(12)
C57 0.0345(16) 0.0315(16) 0.0389(16) 0.0028(13) 0.0174(13) 0.0024(13)
C58 0.0324(17) 0.0383(17) 0.0480(19) 0.0037(14) 0.0171(14) 0.0089(14)
C59 0.0397(18) 0.0413(18) 0.0495(19) 0.0023(15) 0.0251(16) 0.0081(15)
C60 0.0396(18) 0.0373(17) 0.0367(16) -0.0008(13) 0.0212(14) 0.0028(14)
C61 0.0322(16) 0.0248(14) 0.0394(16) 0.0016(12) 0.0193(13) 0.0002(12)
C62 0.050(2) 0.065(2) 0.058(2) 0.001(2) 0.0312(19) 0.0199(19)
C63 0.085(4) 0.130(5) 0.091(4) 0.015(3) 0.050(3) 0.070(3)
C64 0.082(3) 0.067(3) 0.103(4) -0.022(3) 0.057(3) 0.013(2)
C65 0.056(3) 0.102(4) 0.078(3) -0.002(3) 0.046(2) 0.005(2)
C66 0.0314(15) 0.0310(15) 0.0314(15) 0.0002(12) 0.0169(12) 0.0004(12)
Na1 0.0387(7) 0.0389(7) 0.0393(7) -0.0004(5) 0.0141(5) -0.0029(5)
N1 0.054(2) 0.052(2) 0.0564(19) -0.0020(16) 0.0210(15) -0.0044(15)
C67 0.0380(19) 0.050(2) 0.0450(19) -0.0105(17) 0.0166(15) -0.0064(16)
C68 0.054(2) 0.050(2) 0.064(2) -0.0114(19) 0.0145(19) -0.0022(18)
N2 0.057(2) 0.050(2) 0.108(3) 0.006(2) 0.035(2) -0.0052(16)
C69 0.037(2) 0.052(2) 0.094(3) 0.012(2) 0.008(2) -0.0020(18)
C70 0.048(2) 0.092(4) 0.099(4) 0.022(3) 0.019(2) -0.008(2)
N3 0.088(3) 0.110(4) 0.122(4) -0.036(3) 0.021(3) -0.022(3)
C71 0.067(3) 0.081(4) 0.083(3) 0.000(3) 0.009(3) -0.005(3)
C72 0.119(6) 0.081(4) 0.180(7) -0.019(4) -0.007(5) 0.035(4)
N4 0.127(4) 0.092(3) 0.083(3) -0.003(3) 0.013(3) 0.039(3)
C73 0.094(4) 0.060(3) 0.057(3) -0.004(2) 0.014(2) 0.011(3)
C74 0.054(3) 0.071(3) 0.089(3) -0.011(3) 0.005(2) -0.001(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O4 1.9003(19) 3_556 ?
Cr1 O1 1.9715(18) . ?
Cr1 O7 2.0094(19) 3_556 ?
Cr1 O3 2.0133(19) 3_556 ?
Cr1 O7 2.0306(19) . ?
Cr1 O2 2.0325(19) . ?
O1 C1 1.363(3) . ?
O2 C12 1.378(3) . ?
O3 C23 1.367(3) . ?
O3 Cr1 2.0133(19) 3_556 ?
O4 C34 1.343(3) . ?
O4 Cr1 1.9003(19) 3_556 ?
O5 C45 1.375(3) . ?
O5 Na1 2.424(2) . ?
O6 C56 1.361(3) . ?
O7 Cr1 2.0094(19) 3_556 ?
O7 Na1 2.465(2) . ?
C1 C2 1.403(4) . ?
C1 C6 1.405(4) . ?
C2 C3 1.387(4) . ?
C2 C66 1.518(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.395(4) . ?
C4 C7 1.540(4) . ?
C5 C6 1.384(4) . ?
C6 C11 1.508(4) . ?
C7 C8 1.504(5) . ?
C7 C10 1.523(5) . ?
C7 C9 1.542(5) . ?
C11 C13 1.507(4) . ?
C12 C13 1.392(4) . ?
C12 C17 1.396(4) . ?
C13 C14 1.391(4) . ?
C14 C15 1.382(4) . ?
C15 C16 1.396(4) . ?
C15 C18 1.533(4) . ?
C16 C17 1.394(4) . ?
C17 C22 1.513(4) . ?
C18 C21 1.445(6) . ?
C18 C19 1.487(5) . ?
C18 C20 1.601(7) . ?
C22 C24 1.521(4) . ?
C23 C24 1.395(4) . ?
C23 C28 1.397(4) . ?
C24 C25 1.393(4) . ?
C25 C26 1.390(4) . ?
C26 C27 1.386(4) . ?
C26 C29 1.538(4) . ?
C27 C28 1.390(4) . ?
C28 C33 1.511(4) . ?
C29 C30 1.527(5) . ?
C29 C32 1.530(4) . ?
C29 C31 1.538(5) . ?
C33 C35 1.510(4) . ?
C34 C35 1.404(4) . ?
C34 C39 1.415(4) . ?
C34 Na1 2.976(3) . ?
C35 C36 1.388(4) . ?
C35 Na1 3.098(3) . ?
C36 C37 1.400(4) . ?
C37 C38 1.398(4) . ?
C37 C40 1.524(4) . ?
C37 Na1 3.116(3) . ?
C38 C39 1.380(4) . ?
C38 Na1 3.055(3) . ?
C39 C44 1.514(4) . ?
C39 Na1 2.992(3) . ?
C40 C43 1.514(5) . ?
C40 C41 1.516(5) . ?
C40 C42 1.518(5) . ?
C44 C46 1.509(4) . ?
C45 C46 1.392(4) . ?
C45 C50 1.393(4) . ?
C46 C47 1.386(4) . ?
C47 C48 1.401(4) . ?
C48 C49 1.378(4) . ?
C48 C51 1.536(4) . ?
C49 C50 1.401(4) . ?
C50 C55 1.518(4) . ?
C51 C52 1.512(6) . ?
C51 C54 1.517(6) . ?
C51 C53 1.523(6) . ?
C55 C57 1.521(4) . ?
C56 C57 1.390(4) . ?
C56 C61 1.397(4) . ?
C57 C58 1.398(4) . ?
C58 C59 1.388(5) . ?
C59 C60 1.393(5) . ?
C59 C62 1.532(4) . ?
C60 C61 1.387(4) . ?
C61 C66 1.515(4) . ?
C62 C65 1.512(6) . ?
C62 C64 1.517(6) . ?
C62 C63 1.530(6) . ?
Na1 N1 2.398(4) . ?
Na1 N2 2.535(4) . ?
N1 C67 1.132(5) . ?
C67 C68 1.461(5) . ?
N2 C69 1.157(5) . ?
C69 C70 1.465(7) . ?
N3 C71 1.118(6) . ?
C71 C72 1.451(8) . ?
N4 C73 1.144(6) . ?
C73 C74 1.431(7) . ?

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 O1 91.93(8) 3_556 . ?
O4 Cr1 O7 94.27(8) 3_556 3_556 ?
O1 Cr1 O7 172.25(8) . 3_556 ?
O4 Cr1 O3 101.58(8) 3_556 3_556 ?
O1 Cr1 O3 92.66(8) . 3_556 ?
O7 Cr1 O3 81.55(8) 3_556 3_556 ?
O4 Cr1 O7 171.65(8) 3_556 . ?
O1 Cr1 O7 93.80(8) . . ?
O7 Cr1 O7 80.55(8) 3_556 . ?
O3 Cr1 O7 84.23(8) 3_556 . ?
O4 Cr1 O2 93.56(8) 3_556 . ?
O1 Cr1 O2 97.55(8) . . ?
O7 Cr1 O2 86.71(8) 3_556 . ?
O3 Cr1 O2 161.43(7) 3_556 . ?
O7 Cr1 O2 79.67(8) . . ?
C1 O1 Cr1 132.88(17) . . ?
C12 O2 Cr1 132.19(16) . . ?
C23 O3 Cr1 147.85(16) . 3_556 ?
C34 O4 Cr1 123.85(16) . 3_556 ?
C45 O5 Na1 152.35(18) . . ?
Cr1 O7 Cr1 99.45(8) 3_556 . ?
Cr1 O7 Na1 118.88(9) 3_556 . ?
Cr1 O7 Na1 124.99(9) . . ?
O1 C1 C2 120.1(2) . . ?
O1 C1 C6 120.4(2) . . ?
C2 C1 C6 119.1(2) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C66 119.4(2) . . ?
C1 C2 C66 121.0(2) . . ?
C2 C3 C4 122.9(3) . . ?
C3 C4 C5 116.3(3) . . ?
C3 C4 C7 123.7(3) . . ?
C5 C4 C7 119.8(3) . . ?
C6 C5 C4 123.1(3) . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C11 119.6(3) . . ?
C1 C6 C11 120.6(2) . . ?
C8 C7 C10 108.4(3) . . ?
C8 C7 C4 112.5(3) . . ?
C10 C7 C4 110.0(3) . . ?
C8 C7 C9 108.7(3) . . ?
C10 C7 C9 108.6(3) . . ?
C4 C7 C9 108.6(3) . . ?
C13 C11 C6 118.1(3) . . ?
O2 C12 C13 118.0(2) . . ?
O2 C12 C17 120.9(2) . . ?
C13 C12 C17 121.1(2) . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 C11 120.8(3) . . ?
C12 C13 C11 120.7(2) . . ?
C15 C14 C13 122.9(3) . . ?
C14 C15 C16 116.9(3) . . ?
C14 C15 C18 122.1(3) . . ?
C16 C15 C18 121.0(3) . . ?
C17 C16 C15 122.6(3) . . ?
C16 C17 C12 117.8(3) . . ?
C16 C17 C22 120.6(3) . . ?
C12 C17 C22 121.6(2) . . ?
C21 C18 C19 116.1(4) . . ?
C21 C18 C15 112.4(3) . . ?
C19 C18 C15 113.8(3) . . ?
C21 C18 C20 105.5(5) . . ?
C19 C18 C20 100.9(4) . . ?
C15 C18 C20 106.7(3) . . ?
C17 C22 C24 115.6(2) . . ?
O3 C23 C24 118.7(2) . . ?
O3 C23 C28 120.4(2) . . ?
C24 C23 C28 120.8(2) . . ?
C25 C24 C23 118.2(3) . . ?
C25 C24 C22 120.4(3) . . ?
C23 C24 C22 121.4(2) . . ?
C26 C25 C24 122.7(3) . . ?
C27 C26 C25 116.9(3) . . ?
C27 C26 C29 122.6(3) . . ?
C25 C26 C29 120.5(3) . . ?
C26 C27 C28 123.0(3) . . ?
C27 C28 C23 118.1(3) . . ?
C27 C28 C33 120.9(2) . . ?
C23 C28 C33 120.8(2) . . ?
C30 C29 C32 107.5(3) . . ?
C30 C29 C26 110.2(3) . . ?
C32 C29 C26 112.3(3) . . ?
C30 C29 C31 109.4(3) . . ?
C32 C29 C31 108.7(3) . . ?
C26 C29 C31 108.6(3) . . ?
C35 C33 C28 118.0(2) . . ?
O4 C34 C35 121.0(2) . . ?
O4 C34 C39 120.2(3) . . ?
C35 C34 C39 118.8(3) . . ?
O4 C34 Na1 113.79(16) . . ?
C35 C34 Na1 81.54(16) . . ?
C39 C34 Na1 76.91(15) . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 C33 120.1(3) . . ?
C34 C35 C33 119.7(3) . . ?
C36 C35 Na1 78.42(16) . . ?
C34 C35 Na1 71.83(15) . . ?
C33 C35 Na1 127.21(17) . . ?
C35 C36 C37 122.5(3) . . ?
C38 C37 C36 116.4(3) . . ?
C38 C37 C40 121.5(3) . . ?
C36 C37 C40 122.0(3) . . ?
C38 C37 Na1 74.47(16) . . ?
C36 C37 Na1 77.64(17) . . ?
C40 C37 Na1 120.69(19) . . ?
C39 C38 C37 123.0(3) . . ?
C39 C38 Na1 74.29(16) . . ?
C37 C38 Na1 79.36(17) . . ?
C38 C39 C34 119.4(3) . . ?
C38 C39 C44 122.3(3) . . ?
C34 C39 C44 118.2(3) . . ?
C38 C39 Na1 79.34(17) . . ?
C34 C39 Na1 75.67(15) . . ?
C44 C39 Na1 116.67(17) . . ?
C43 C40 C41 108.7(3) . . ?
C43 C40 C42 109.5(3) . . ?
C41 C40 C42 107.8(3) . . ?
C43 C40 C37 111.4(3) . . ?
C41 C40 C37 111.7(3) . . ?
C42 C40 C37 107.7(3) . . ?
C46 C44 C39 117.2(3) . . ?
O5 C45 C46 117.5(2) . . ?
O5 C45 C50 120.9(3) . . ?
C46 C45 C50 121.6(3) . . ?
C47 C46 C45 118.3(3) . . ?
C47 C46 C44 121.5(3) . . ?
C45 C46 C44 120.1(3) . . ?
C46 C47 C48 122.2(3) . . ?
C49 C48 C47 117.5(3) . . ?
C49 C48 C51 122.8(3) . . ?
C47 C48 C51 119.7(3) . . ?
C48 C49 C50 122.5(3) . . ?
C45 C50 C49 117.8(3) . . ?
C45 C50 C55 122.3(3) . . ?
C49 C50 C55 119.8(3) . . ?
C52 C51 C54 112.3(5) . . ?
C52 C51 C53 105.5(4) . . ?
C54 C51 C53 109.0(4) . . ?
C52 C51 C48 108.9(3) . . ?
C54 C51 C48 109.2(3) . . ?
C53 C51 C48 111.9(3) . . ?
C50 C55 C57 118.5(3) . . ?
O6 C56 C57 117.5(3) . . ?
O6 C56 C61 120.8(3) . . ?
C57 C56 C61 121.6(3) . . ?
C56 C57 C58 118.0(3) . . ?
C56 C57 C55 121.5(3) . . ?
C58 C57 C55 120.3(3) . . ?
C59 C58 C57 122.4(3) . . ?
C58 C59 C60 117.3(3) . . ?
C58 C59 C62 123.1(3) . . ?
C60 C59 C62 119.7(3) . . ?
C61 C60 C59 122.7(3) . . ?
C60 C61 C56 117.9(3) . . ?
C60 C61 C66 121.8(3) . . ?
C56 C61 C66 120.3(2) . . ?
C65 C62 C64 108.9(4) . . ?
C65 C62 C63 107.9(4) . . ?
C64 C62 C63 109.9(4) . . ?
C65 C62 C59 109.8(3) . . ?
C64 C62 C59 108.7(3) . . ?
C63 C62 C59 111.6(3) . . ?
C61 C66 C2 113.0(2) . . ?
N1 Na1 O5 161.29(10) . . ?
N1 Na1 O7 112.69(10) . . ?
O5 Na1 O7 74.93(8) . . ?
N1 Na1 N2 85.43(11) . . ?
O5 Na1 N2 75.86(10) . . ?
O7 Na1 N2 112.33(11) . . ?
N1 Na1 C34 113.83(10) . . ?
O5 Na1 C34 84.74(8) . . ?
O7 Na1 C34 69.31(7) . . ?
N2 Na1 C34 158.95(11) . . ?
N1 Na1 C39 134.20(10) . . ?
O5 Na1 C39 62.56(8) . . ?
O7 Na1 C39 80.44(8) . . ?
N2 Na1 C39 131.78(11) . . ?
C34 Na1 C39 27.42(8) . . ?
N1 Na1 C38 122.81(10) . . ?
O5 Na1 C38 67.64(8) . . ?
O7 Na1 C38 106.59(8) . . ?
N2 Na1 C38 115.93(11) . . ?
C34 Na1 C38 47.15(8) . . ?
C39 Na1 C38 26.37(8) . . ?
N1 Na1 C35 88.80(9) . . ?
O5 Na1 C35 109.09(8) . . ?
O7 Na1 C35 86.60(8) . . ?
N2 Na1 C35 160.99(12) . . ?
C34 Na1 C35 26.63(8) . . ?
C39 Na1 C35 46.89(8) . . ?
C38 Na1 C35 53.49(8) . . ?
N1 Na1 C37 96.70(10) . . ?
O5 Na1 C37 92.12(8) . . ?
O7 Na1 C37 124.25(8) . . ?
N2 Na1 C37 116.44(12) . . ?
C34 Na1 C37 55.45(8) . . ?
C39 Na1 C37 47.07(8) . . ?
C38 Na1 C37 26.17(8) . . ?
C35 Na1 C37 46.33(8) . . ?
C67 N1 Na1 162.8(3) . . ?
N1 C67 C68 178.9(4) . . ?
C69 N2 Na1 153.3(4) . . ?
N2 C69 C70 178.8(5) . . ?
N3 C71 C72 177.3(7) . . ?
N4 C73 C74 178.4(6) . . ?

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
O4 Cr1 O1 C1 18.7(2) 3_556 . . . ?
O3 Cr1 O1 C1 120.4(2) 3_556 . . . ?
O7 Cr1 O1 C1 -155.2(2) . . . . ?
O2 Cr1 O1 C1 -75.1(2) . . . . ?
O4 Cr1 O2 C12 -14.8(2) 3_556 . . . ?
O1 Cr1 O2 C12 77.6(2) . . . . ?
O7 Cr1 O2 C12 -108.9(2) 3_556 . . . ?
O3 Cr1 O2 C12 -159.6(3) 3_556 . . . ?
O7 Cr1 O2 C12 170.2(2) . . . . ?
O1 Cr1 O7 Cr1 -174.66(8) . . . 3_556 ?
O7 Cr1 O7 Cr1 0.0 3_556 . . 3_556 ?
O3 Cr1 O7 Cr1 -82.36(8) 3_556 . . 3_556 ?
O2 Cr1 O7 Cr1 88.35(9) . . . 3_556 ?
O1 Cr1 O7 Na1 49.78(11) . . . . ?
O7 Cr1 O7 Na1 -135.57(14) 3_556 . . . ?
O3 Cr1 O7 Na1 142.07(11) 3_556 . . . ?
O2 Cr1 O7 Na1 -47.22(11) . . . . ?
Cr1 O1 C1 C2 -119.1(3) . . . . ?
Cr1 O1 C1 C6 68.6(3) . . . . ?
O1 C1 C2 C3 -177.6(3) . . . . ?
C6 C1 C2 C3 -5.2(4) . . . . ?
O1 C1 C2 C66 -3.4(4) . . . . ?
C6 C1 C2 C66 169.0(3) . . . . ?
C1 C2 C3 C4 2.0(5) . . . . ?
C66 C2 C3 C4 -172.3(3) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C2 C3 C4 C7 176.4(3) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C7 C4 C5 C6 -176.8(3) . . . . ?
C4 C5 C6 C1 -1.7(5) . . . . ?
C4 C5 C6 C11 168.5(3) . . . . ?
O1 C1 C6 C5 177.4(3) . . . . ?
C2 C1 C6 C5 5.0(4) . . . . ?
O1 C1 C6 C11 7.4(4) . . . . ?
C2 C1 C6 C11 -165.0(3) . . . . ?
C3 C4 C7 C8 12.4(5) . . . . ?
C5 C4 C7 C8 -172.7(3) . . . . ?
C3 C4 C7 C10 133.4(3) . . . . ?
C5 C4 C7 C10 -51.7(4) . . . . ?
C3 C4 C7 C9 -107.9(4) . . . . ?
C5 C4 C7 C9 67.0(4) . . . . ?
C5 C6 C11 C13 89.3(3) . . . . ?
C1 C6 C11 C13 -100.7(3) . . . . ?
Cr1 O2 C12 C13 -68.3(3) . . . . ?
Cr1 O2 C12 C17 113.9(3) . . . . ?
O2 C12 C13 C14 174.7(3) . . . . ?
C17 C12 C13 C14 -7.4(4) . . . . ?
O2 C12 C13 C11 -12.2(4) . . . . ?
C17 C12 C13 C11 165.6(3) . . . . ?
C6 C11 C13 C14 -81.5(4) . . . . ?
C6 C11 C13 C12 105.6(3) . . . . ?
C12 C13 C14 C15 1.7(5) . . . . ?
C11 C13 C14 C15 -171.4(3) . . . . ?
C13 C14 C15 C16 4.2(5) . . . . ?
C13 C14 C15 C18 -175.8(3) . . . . ?
C14 C15 C16 C17 -4.6(5) . . . . ?
C18 C15 C16 C17 175.4(3) . . . . ?
C15 C16 C17 C12 -0.8(5) . . . . ?
C15 C16 C17 C22 178.2(3) . . . . ?
O2 C12 C17 C16 -175.2(3) . . . . ?
C13 C12 C17 C16 7.0(4) . . . . ?
O2 C12 C17 C22 5.7(4) . . . . ?
C13 C12 C17 C22 -172.1(3) . . . . ?
C14 C15 C18 C21 -128.0(5) . . . . ?
C16 C15 C18 C21 52.1(6) . . . . ?
C14 C15 C18 C19 6.6(6) . . . . ?
C16 C15 C18 C19 -173.4(4) . . . . ?
C14 C15 C18 C20 116.9(4) . . . . ?
C16 C15 C18 C20 -63.0(5) . . . . ?
C16 C17 C22 C24 -107.1(3) . . . . ?
C12 C17 C22 C24 71.9(3) . . . . ?
Cr1 O3 C23 C24 -133.8(3) 3_556 . . . ?
Cr1 O3 C23 C28 48.4(5) 3_556 . . . ?
O3 C23 C24 C25 -171.8(2) . . . . ?
C28 C23 C24 C25 6.0(4) . . . . ?
O3 C23 C24 C22 11.2(4) . . . . ?
C28 C23 C24 C22 -171.0(2) . . . . ?
C17 C22 C24 C25 87.1(3) . . . . ?
C17 C22 C24 C23 -96.0(3) . . . . ?
C23 C24 C25 C26 -1.7(4) . . . . ?
C22 C24 C25 C26 175.2(3) . . . . ?
C24 C25 C26 C27 -2.5(4) . . . . ?
C24 C25 C26 C29 -179.7(3) . . . . ?
C25 C26 C27 C28 2.7(4) . . . . ?
C29 C26 C27 C28 179.9(3) . . . . ?
C26 C27 C28 C23 1.3(4) . . . . ?
C26 C27 C28 C33 -173.8(3) . . . . ?
O3 C23 C28 C27 172.0(2) . . . . ?
C24 C23 C28 C27 -5.8(4) . . . . ?
O3 C23 C28 C33 -12.9(4) . . . . ?
C24 C23 C28 C33 169.3(3) . . . . ?
C27 C26 C29 C30 126.2(3) . . . . ?
C25 C26 C29 C30 -56.8(4) . . . . ?
C27 C26 C29 C32 6.3(4) . . . . ?
C25 C26 C29 C32 -176.7(3) . . . . ?
C27 C26 C29 C31 -114.0(3) . . . . ?
C25 C26 C29 C31 63.0(4) . . . . ?
C27 C28 C33 C35 -113.3(3) . . . . ?
C23 C28 C33 C35 71.7(4) . . . . ?
Cr1 O4 C34 C35 72.7(3) 3_556 . . . ?
Cr1 O4 C34 C39 -110.0(2) 3_556 . . . ?
Cr1 O4 C34 Na1 -21.7(2) 3_556 . . . ?
O4 C34 C35 C36 -177.2(2) . . . . ?
C39 C34 C35 C36 5.5(4) . . . . ?
Na1 C34 C35 C36 -64.5(2) . . . . ?
O4 C34 C35 C33 10.3(4) . . . . ?
C39 C34 C35 C33 -167.0(2) . . . . ?
Na1 C34 C35 C33 123.1(2) . . . . ?
O4 C34 C35 Na1 -112.7(2) . . . . ?
C39 C34 C35 Na1 70.0(2) . . . . ?
C28 C33 C35 C36 73.1(3) . . . . ?
C28 C33 C35 C34 -114.4(3) . . . . ?
C28 C33 C35 Na1 -25.4(4) . . . . ?
C34 C35 C36 C37 -2.4(4) . . . . ?
C33 C35 C36 C37 170.1(3) . . . . ?
Na1 C35 C36 C37 -63.4(3) . . . . ?
C35 C36 C37 C38 -2.4(4) . . . . ?
C35 C36 C37 C40 -178.2(3) . . . . ?
C35 C36 C37 Na1 63.1(3) . . . . ?
C36 C37 C38 C39 4.1(4) . . . . ?
C40 C37 C38 C39 180.0(3) . . . . ?
Na1 C37 C38 C39 -63.2(3) . . . . ?
C36 C37 C38 Na1 67.3(2) . . . . ?
C40 C37 C38 Na1 -116.8(3) . . . . ?
C37 C38 C39 C34 -1.0(4) . . . . ?
Na1 C38 C39 C34 -66.7(2) . . . . ?
C37 C38 C39 C44 -179.3(3) . . . . ?
Na1 C38 C39 C44 114.9(2) . . . . ?
C37 C38 C39 Na1 65.7(3) . . . . ?
O4 C34 C39 C38 178.8(2) . . . . ?
C35 C34 C39 C38 -3.8(4) . . . . ?
Na1 C34 C39 C38 68.7(2) . . . . ?
O4 C34 C39 C44 -2.8(4) . . . . ?
C35 C34 C39 C44 174.6(2) . . . . ?
Na1 C34 C39 C44 -112.9(2) . . . . ?
O4 C34 C39 Na1 110.1(2) . . . . ?
C35 C34 C39 Na1 -72.6(2) . . . . ?
C38 C37 C40 C43 40.4(4) . . . . ?
C36 C37 C40 C43 -144.0(3) . . . . ?
Na1 C37 C40 C43 -49.5(4) . . . . ?
C38 C37 C40 C41 162.1(3) . . . . ?
C36 C37 C40 C41 -22.3(4) . . . . ?
Na1 C37 C40 C41 72.2(3) . . . . ?
C38 C37 C40 C42 -79.7(4) . . . . ?
C36 C37 C40 C42 95.9(4) . . . . ?
Na1 C37 C40 C42 -169.7(2) . . . . ?
C38 C39 C44 C46 -30.5(4) . . . . ?
C34 C39 C44 C46 151.2(3) . . . . ?
Na1 C39 C44 C46 63.7(3) . . . . ?
Na1 O5 C45 C46 49.7(6) . . . . ?
Na1 O5 C45 C50 -129.9(4) . . . . ?
O5 C45 C46 C47 179.1(3) . . . . ?
C50 C45 C46 C47 -1.3(4) . . . . ?
O5 C45 C46 C44 3.0(4) . . . . ?
C50 C45 C46 C44 -177.4(3) . . . . ?
C39 C44 C46 C47 130.7(3) . . . . ?
C39 C44 C46 C45 -53.3(4) . . . . ?
C45 C46 C47 C48 -0.1(5) . . . . ?
C44 C46 C47 C48 175.9(3) . . . . ?
C46 C47 C48 C49 1.1(5) . . . . ?
C46 C47 C48 C51 -179.1(3) . . . . ?
C47 C48 C49 C50 -0.7(5) . . . . ?
C51 C48 C49 C50 179.5(3) . . . . ?
O5 C45 C50 C49 -178.7(3) . . . . ?
C46 C45 C50 C49 1.7(4) . . . . ?
O5 C45 C50 C55 5.5(4) . . . . ?
C46 C45 C50 C55 -174.1(3) . . . . ?
C48 C49 C50 C45 -0.7(5) . . . . ?
C48 C49 C50 C55 175.2(3) . . . . ?
C49 C48 C51 C52 -105.4(4) . . . . ?
C47 C48 C51 C52 74.8(5) . . . . ?
C49 C48 C51 C54 131.7(5) . . . . ?
C47 C48 C51 C54 -48.2(6) . . . . ?
C49 C48 C51 C53 10.9(5) . . . . ?
C47 C48 C51 C53 -169.0(3) . . . . ?
C45 C50 C55 C57 -95.8(4) . . . . ?
C49 C50 C55 C57 88.5(4) . . . . ?
O6 C56 C57 C58 177.6(3) . . . . ?
C61 C56 C57 C58 -1.3(4) . . . . ?
O6 C56 C57 C55 -5.9(4) . . . . ?
C61 C56 C57 C55 175.2(3) . . . . ?
C50 C55 C57 C56 69.5(4) . . . . ?
C50 C55 C57 C58 -114.1(3) . . . . ?
C56 C57 C58 C59 0.5(5) . . . . ?
C55 C57 C58 C59 -176.1(3) . . . . ?
C57 C58 C59 C60 0.8(5) . . . . ?
C57 C58 C59 C62 179.4(3) . . . . ?
C58 C59 C60 C61 -1.3(5) . . . . ?
C62 C59 C60 C61 180.0(3) . . . . ?
C59 C60 C61 C56 0.5(5) . . . . ?
C59 C60 C61 C66 179.6(3) . . . . ?
O6 C56 C61 C60 -178.1(3) . . . . ?
C57 C56 C61 C60 0.8(4) . . . . ?
O6 C56 C61 C66 2.9(4) . . . . ?
C57 C56 C61 C66 -178.2(3) . . . . ?
C58 C59 C62 C65 -115.2(4) . . . . ?
C60 C59 C62 C65 63.4(5) . . . . ?
C58 C59 C62 C64 125.8(4) . . . . ?
C60 C59 C62 C64 -55.5(5) . . . . ?
C58 C59 C62 C63 4.5(6) . . . . ?
C60 C59 C62 C63 -176.9(4) . . . . ?
C60 C61 C66 C2 -102.0(3) . . . . ?
C56 C61 C66 C2 77.0(3) . . . . ?
C3 C2 C66 C61 83.9(3) . . . . ?
C1 C2 C66 C61 -90.3(3) . . . . ?
C45 O5 Na1 N1 123.7(5) . . . . ?
C45 O5 Na1 O7 -119.5(4) . . . . ?
C45 O5 Na1 N2 122.2(4) . . . . ?
C45 O5 Na1 C34 -49.5(4) . . . . ?
C45 O5 Na1 C39 -32.6(4) . . . . ?
C45 O5 Na1 C38 -4.0(4) . . . . ?
C45 O5 Na1 C35 -38.6(4) . . . . ?
C45 O5 Na1 C37 5.5(4) . . . . ?
Cr1 O7 Na1 N1 -75.67(13) 3_556 . . . ?
Cr1 O7 Na1 N1 52.27(14) . . . . ?
Cr1 O7 Na1 O5 122.41(11) 3_556 . . . ?
Cr1 O7 Na1 O5 -109.64(11) . . . . ?
Cr1 O7 Na1 N2 -170.17(11) 3_556 . . . ?
Cr1 O7 Na1 N2 -42.23(15) . . . . ?
Cr1 O7 Na1 C34 32.40(10) 3_556 . . . ?
Cr1 O7 Na1 C34 160.35(12) . . . . ?
Cr1 O7 Na1 C39 58.43(10) 3_556 . . . ?
Cr1 O7 Na1 C39 -173.63(11) . . . . ?
Cr1 O7 Na1 C38 61.83(12) 3_556 . . . ?
Cr1 O7 Na1 C38 -170.22(10) . . . . ?
Cr1 O7 Na1 C35 11.60(10) 3_556 . . . ?
Cr1 O7 Na1 C35 139.54(11) . . . . ?
Cr1 O7 Na1 C37 40.28(14) 3_556 . . . ?
Cr1 O7 Na1 C37 168.22(10) . . . . ?
O4 C34 Na1 N1 99.0(2) . . . . ?
C35 C34 Na1 N1 -21.2(2) . . . . ?
C39 C34 Na1 N1 -143.49(18) . . . . ?
O4 C34 Na1 O5 -83.36(19) . . . . ?
C35 C34 Na1 O5 156.43(17) . . . . ?
C39 C34 Na1 O5 34.16(17) . . . . ?
O4 C34 Na1 O7 -7.50(17) . . . . ?
C35 C34 Na1 O7 -127.71(18) . . . . ?
C39 C34 Na1 O7 110.02(17) . . . . ?
O4 C34 Na1 N2 -106.1(4) . . . . ?
C35 C34 Na1 N2 133.7(3) . . . . ?
C39 C34 Na1 N2 11.4(4) . . . . ?
O4 C34 Na1 C39 -117.5(3) . . . . ?
C35 C34 Na1 C39 122.3(3) . . . . ?
O4 C34 Na1 C38 -147.5(2) . . . . ?
C35 C34 Na1 C38 92.25(18) . . . . ?
C39 C34 Na1 C38 -30.02(16) . . . . ?
O4 C34 Na1 C35 120.2(3) . . . . ?
C39 C34 Na1 C35 -122.3(3) . . . . ?
O4 C34 Na1 C37 -179.6(2) . . . . ?
C35 C34 Na1 C37 60.19(16) . . . . ?
C39 C34 Na1 C37 -62.08(17) . . . . ?
C38 C39 Na1 N1 -74.9(2) . . . . ?
C34 C39 Na1 N1 49.4(2) . . . . ?
C44 C39 Na1 N1 164.1(2) . . . . ?
C38 C39 Na1 O5 94.73(18) . . . . ?
C34 C39 Na1 O5 -140.95(19) . . . . ?
C44 C39 Na1 O5 -26.2(2) . . . . ?
C38 C39 Na1 O7 172.64(17) . . . . ?
C34 C39 Na1 O7 -63.05(16) . . . . ?
C44 C39 Na1 O7 51.7(2) . . . . ?
C38 C39 Na1 N2 61.1(2) . . . . ?
C34 C39 Na1 N2 -174.54(19) . . . . ?
C44 C39 Na1 N2 -59.8(3) . . . . ?
C38 C39 Na1 C34 -124.3(3) . . . . ?
C44 C39 Na1 C34 114.7(3) . . . . ?
C34 C39 Na1 C38 124.3(3) . . . . ?
C44 C39 Na1 C38 -121.0(3) . . . . ?
C38 C39 Na1 C35 -93.05(19) . . . . ?
C34 C39 Na1 C35 31.27(15) . . . . ?
C44 C39 Na1 C35 146.0(3) . . . . ?
C38 C39 Na1 C37 -27.95(16) . . . . ?
C34 C39 Na1 C37 96.37(18) . . . . ?
C44 C39 Na1 C37 -148.9(2) . . . . ?
C39 C38 Na1 N1 124.56(18) . . . . ?
C37 C38 Na1 N1 -4.4(2) . . . . ?
C39 C38 Na1 O5 -73.01(17) . . . . ?
C37 C38 Na1 O5 158.1(2) . . . . ?
C39 C38 Na1 O7 -7.58(18) . . . . ?
C37 C38 Na1 O7 -136.49(17) . . . . ?
C39 C38 Na1 N2 -133.43(18) . . . . ?
C37 C38 Na1 N2 97.7(2) . . . . ?
C39 C38 Na1 C34 31.25(16) . . . . ?
C37 C38 Na1 C34 -97.66(19) . . . . ?
C37 C38 Na1 C39 -128.9(3) . . . . ?
C39 C38 Na1 C35 65.11(17) . . . . ?
C37 C38 Na1 C35 -63.80(17) . . . . ?
C39 C38 Na1 C37 128.9(3) . . . . ?
C36 C35 Na1 N1 -72.49(18) . . . . ?
C34 C35 Na1 N1 160.66(18) . . . . ?
C33 C35 Na1 N1 46.7(2) . . . . ?
C36 C35 Na1 O5 101.92(18) . . . . ?
C34 C35 Na1 O5 -24.92(18) . . . . ?
C33 C35 Na1 O5 -138.9(2) . . . . ?
C36 C35 Na1 O7 174.70(17) . . . . ?
C34 C35 Na1 O7 47.85(17) . . . . ?
C33 C35 Na1 O7 -66.1(2) . . . . ?
C36 C35 Na1 N2 -0.3(4) . . . . ?
C34 C35 Na1 N2 -127.1(3) . . . . ?
C33 C35 Na1 N2 118.9(4) . . . . ?
C36 C35 Na1 C34 126.8(3) . . . . ?
C33 C35 Na1 C34 -114.0(3) . . . . ?
C36 C35 Na1 C39 94.61(19) . . . . ?
C34 C35 Na1 C39 -32.23(16) . . . . ?
C33 C35 Na1 C39 -146.2(3) . . . . ?
C36 C35 Na1 C38 61.13(17) . . . . ?
C34 C35 Na1 C38 -65.72(17) . . . . ?
C33 C35 Na1 C38 -179.7(3) . . . . ?
C36 C35 Na1 C37 27.95(16) . . . . ?
C34 C35 Na1 C37 -98.89(19) . . . . ?
C33 C35 Na1 C37 147.1(3) . . . . ?
C38 C37 Na1 N1 176.32(19) . . . . ?
C36 C37 Na1 N1 54.10(19) . . . . ?
C40 C37 Na1 N1 -65.9(2) . . . . ?
C38 C37 Na1 O5 -20.21(18) . . . . ?
C36 C37 Na1 O5 -142.43(18) . . . . ?
C40 C37 Na1 O5 97.5(2) . . . . ?
C38 C37 Na1 O7 53.0(2) . . . . ?
C36 C37 Na1 O7 -69.3(2) . . . . ?
C40 C37 Na1 O7 170.7(2) . . . . ?
C38 C37 Na1 N2 -95.5(2) . . . . ?
C36 C37 Na1 N2 142.31(18) . . . . ?
C40 C37 Na1 N2 22.3(3) . . . . ?
C38 C37 Na1 C34 61.92(17) . . . . ?
C36 C37 Na1 C34 -60.30(17) . . . . ?
C40 C37 Na1 C34 179.7(3) . . . . ?
C38 C37 Na1 C39 28.16(16) . . . . ?
C36 C37 Na1 C39 -94.06(19) . . . . ?
C40 C37 Na1 C39 145.9(3) . . . . ?
C36 C37 Na1 C38 -122.2(3) . . . . ?
C40 C37 Na1 C38 117.7(3) . . . . ?
C38 C37 Na1 C35 94.44(19) . . . . ?
C36 C37 Na1 C35 -27.78(16) . . . . ?
C40 C37 Na1 C35 -147.8(3) . . . . ?
O5 Na1 N1 C67 71.4(11) . . . . ?
O7 Na1 N1 C67 -39.5(10) . . . . ?
N2 Na1 N1 C67 72.8(10) . . . . ?
C34 Na1 N1 C67 -116.0(10) . . . . ?
C39 Na1 N1 C67 -138.4(9) . . . . ?
C38 Na1 N1 C67 -169.1(9) . . . . ?
C35 Na1 N1 C67 -125.3(10) . . . . ?
C37 Na1 N1 C67 -171.0(10) . . . . ?
N1 Na1 N2 C69 -97.0(7) . . . . ?
O5 Na1 N2 C69 82.5(7) . . . . ?
O7 Na1 N2 C69 15.7(8) . . . . ?
C34 Na1 N2 C69 105.9(8) . . . . ?
C39 Na1 N2 C69 112.9(7) . . . . ?
C38 Na1 N2 C69 138.6(7) . . . . ?
C35 Na1 N2 C69 -169.8(6) . . . . ?
C37 Na1 N2 C69 167.8(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O3 0.84(2) 1.60(2) 2.443(2) 173(3) .
O5 H5 O6 0.82(3) 1.71(3) 2.505(3) 162(4) .
O6 H6 O1 0.84(3) 1.62(3) 2.447(3) 164(4) .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.064