# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1446672'
_audit_update_record             
;
2016-02-17 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        compound_3
_chemical_name_common            Cr(OR')2(O2C2(H)2Ph2)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H94 Cr O6'
_chemical_formula_weight         1155.51

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3588(8)
_cell_length_b                   15.5398(8)
_cell_length_c                   16.5005(9)
_cell_angle_alpha                72.971(3)
_cell_angle_beta                 76.079(3)
_cell_angle_gamma                69.182(3)
_cell_volume                     3251.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11150
_cell_measurement_theta_min      1.31
_cell_measurement_theta_max      25.15

_exptl_crystal_description       prisms
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9558
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65170
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.15
_reflns_number_total             11150
_reflns_number_gt                8153
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-II software'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'Bruker APEX-II software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP-3 (L.J. Farrugia (2012) J. Appl. Cryst 45, 849-854)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0553P)²+0.8584P] where P=(Fo²+2Fc²)/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         11150
_refine_ls_number_parameters     764
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_restrained_S_all      1.268
_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 0.19563(3) 0.21614(3) 0.28512(2) 0.01709(12) Uani 1 1 d . . .
O1 O 0.33013(12) 0.17902(11) 0.26309(10) 0.0184(4) Uani 1 1 d . . .
O2 O 0.19908(11) 0.33334(11) 0.23247(10) 0.0183(4) Uani 1 1 d . . .
O3 O 0.14304(12) 0.21440(11) 0.39285(10) 0.0187(4) Uani 1 1 d . . .
O4 O 0.14491(11) 0.16606(11) 0.23115(10) 0.0166(4) Uani 1 1 d . . .
O5 O 0.32378(15) 0.62366(14) 0.60182(13) 0.0414(5) Uani 1 1 d . . .
O6 O 0.04668(14) 0.10924(12) 0.85295(12) 0.0303(5) Uani 1 1 d . . .
C1 C 0.37478(17) 0.24879(16) 0.20623(15) 0.0167(5) Uani 1 1 d . . .
H7 H 0.3865 0.2408 0.1463 0.020 Uiso 1 1 calc R . .
C2 C 0.29665(17) 0.34635(17) 0.21190(15) 0.0181(5) Uani 1 1 d . . .
H1 H 0.3077 0.3677 0.2595 0.022 Uiso 1 1 calc R . .
C3 C 0.30365(18) 0.42053(16) 0.12968(16) 0.0189(6) Uani 1 1 d . . .
C4 C 0.2538(2) 0.42931(18) 0.06348(16) 0.0249(6) Uani 1 1 d . . .
H6 H 0.2118 0.3911 0.0715 0.030 Uiso 1 1 calc R . .
C5 C 0.2649(2) 0.49338(19) -0.01390(18) 0.0346(7) Uani 1 1 d . . .
H5 H 0.2299 0.4997 -0.0584 0.041 Uiso 1 1 calc R . .
C6 C 0.3267(2) 0.5479(2) -0.0261(2) 0.0410(8) Uani 1 1 d . . .
H4 H 0.3358 0.5905 -0.0798 0.049 Uiso 1 1 calc R . .
C7 C 0.3755(2) 0.5410(2) 0.0388(2) 0.0404(8) Uani 1 1 d . . .
H3 H 0.4171 0.5796 0.0303 0.048 Uiso 1 1 calc R . .
C8 C 0.3639(2) 0.47753(18) 0.11690(18) 0.0286(6) Uani 1 1 d . . .
H2 H 0.3975 0.4731 0.1618 0.034 Uiso 1 1 calc R . .
C9 C 0.47423(18) 0.23514(16) 0.23076(15) 0.0168(5) Uani 1 1 d . . .
C10 C 0.55605(18) 0.24427(17) 0.16716(16) 0.0214(6) Uani 1 1 d . . .
H12 H 0.5494 0.2569 0.1086 0.026 Uiso 1 1 calc R . .
C11 C 0.64728(19) 0.23501(18) 0.18898(17) 0.0266(6) Uani 1 1 d . . .
H11 H 0.7033 0.2396 0.1453 0.032 Uiso 1 1 calc R . .
C12 C 0.6569(2) 0.21921(19) 0.27322(18) 0.0303(7) Uani 1 1 d . . .
H8 H 0.7186 0.2154 0.2878 0.036 Uiso 1 1 calc R . .
C13 C 0.5761(2) 0.2087(2) 0.33723(18) 0.0336(7) Uani 1 1 d . . .
H10 H 0.5829 0.1961 0.3958 0.040 Uiso 1 1 calc R . .
C14 C 0.48584(19) 0.21669(19) 0.31548(17) 0.0264(6) Uani 1 1 d . . .
H9 H 0.4309 0.2094 0.3595 0.032 Uiso 1 1 calc R . .
C15 C 0.16160(18) 0.17542(17) 0.47981(15) 0.0184(6) Uani 1 1 d . . .
C16 C 0.05283(18) 0.21303(17) 0.53535(15) 0.0201(6) Uani 1 1 d . . .
C17 C -0.0240(2) 0.1688(2) 0.52693(17) 0.0296(7) Uani 1 1 d . . .
H13 H -0.0025 0.1008 0.5523 0.044 Uiso 1 1 calc R . .
H14 H -0.0280 0.1793 0.4662 0.044 Uiso 1 1 calc R . .
H15 H -0.0905 0.1984 0.5570 0.044 Uiso 1 1 calc R . .
C18 C 0.0571(2) 0.19723(19) 0.63058(16) 0.0264(6) Uani 1 1 d . . .
H17 H -0.0110 0.2214 0.6608 0.040 Uiso 1 1 calc R . .
H18 H 0.1003 0.2307 0.6369 0.040 Uiso 1 1 calc R . .
H16 H 0.0847 0.1294 0.6550 0.040 Uiso 1 1 calc R . .
C19 C 0.00902(19) 0.32054(18) 0.50142(16) 0.0251(6) Uani 1 1 d . . .
H20 H -0.0587 0.3433 0.5329 0.038 Uiso 1 1 calc R . .
H19 H 0.0053 0.3341 0.4402 0.038 Uiso 1 1 calc R . .
H21 H 0.0526 0.3526 0.5096 0.038 Uiso 1 1 calc R . .
C20 C 0.2110(2) 0.06300(17) 0.49059(16) 0.0228(6) Uani 1 1 d . . .
C21 C 0.3260(2) 0.03652(18) 0.45799(17) 0.0274(6) Uani 1 1 d . . .
H24 H 0.3608 0.0410 0.5002 0.041 Uiso 1 1 calc R . .
H23 H 0.3391 0.0802 0.4033 0.041 Uiso 1 1 calc R . .
H22 H 0.3507 -0.0283 0.4498 0.041 Uiso 1 1 calc R . .
C22 C 0.1970(2) 0.00225(18) 0.58205(17) 0.0279(6) Uani 1 1 d . . .
H26 H 0.2322 -0.0645 0.5818 0.042 Uiso 1 1 calc R . .
H27 H 0.1250 0.0110 0.6025 0.042 Uiso 1 1 calc R . .
H25 H 0.2248 0.0216 0.6201 0.042 Uiso 1 1 calc R . .
C23 C 0.1673(2) 0.02711(18) 0.43431(17) 0.0318(7) Uani 1 1 d . . .
H30 H 0.1883 -0.0422 0.4495 0.048 Uiso 1 1 calc R . .
H28 H 0.1924 0.0490 0.3737 0.048 Uiso 1 1 calc R . .
H29 H 0.0936 0.0518 0.4442 0.048 Uiso 1 1 calc R . .
C24 C 0.23302(18) 0.22275(16) 0.49382(15) 0.0166(5) Uani 1 1 d . . .
C25 C 0.23959(18) 0.30882(17) 0.43956(15) 0.0178(5) Uani 1 1 d . . .
H43 H 0.1997 0.3371 0.3948 0.021 Uiso 1 1 calc R . .
C26 C 0.30249(18) 0.35464(17) 0.44875(15) 0.0182(6) Uani 1 1 d . . .
C27 C 0.36196(18) 0.31282(17) 0.51305(15) 0.0196(6) Uani 1 1 d . . .
H37 H 0.4075 0.3422 0.5180 0.023 Uiso 1 1 calc R . .
C28 C 0.35608(18) 0.22792(17) 0.57094(15) 0.0192(6) Uani 1 1 d . . .
C29 C 0.41727(18) 0.18592(18) 0.64164(15) 0.0207(6) Uani 1 1 d . . .
C30 C 0.44447(19) 0.24301(18) 0.67751(16) 0.0234(6) Uani 1 1 d . . .
H35 H 0.4233 0.3096 0.6559 0.028 Uiso 1 1 calc R . .
C31 C 0.5009(2) 0.20553(19) 0.74297(16) 0.0269(6) Uani 1 1 d . . .
H34 H 0.5176 0.2462 0.7664 0.032 Uiso 1 1 calc R . .
C32 C 0.5337(2) 0.1086(2) 0.77514(17) 0.0292(7) Uani 1 1 d . . .
H33 H 0.5732 0.0824 0.8202 0.035 Uiso 1 1 calc R . .
C33 C 0.5081(2) 0.0505(2) 0.74051(17) 0.0314(7) Uani 1 1 d . . .
H32 H 0.5299 -0.0161 0.7622 0.038 Uiso 1 1 calc R . .
C34 C 0.45127(19) 0.08829(18) 0.67514(16) 0.0260(6) Uani 1 1 d . . .
H31 H 0.4347 0.0472 0.6521 0.031 Uiso 1 1 calc R . .
C35 C 0.29003(18) 0.18510(17) 0.56061(15) 0.0186(6) Uani 1 1 d . . .
H36 H 0.2839 0.1285 0.6005 0.022 Uiso 1 1 calc R . .
C36 C 0.30518(19) 0.44830(17) 0.39036(15) 0.0190(6) Uani 1 1 d . . .
C37 C 0.21710(19) 0.51365(17) 0.36320(16) 0.0235(6) Uani 1 1 d . . .
H42 H 0.1559 0.4981 0.3808 0.028 Uiso 1 1 calc R . .
C38 C 0.2176(2) 0.60149(18) 0.31049(16) 0.0274(6) Uani 1 1 d . . .
H41 H 0.1569 0.6454 0.2920 0.033 Uiso 1 1 calc R . .
C39 C 0.3060(2) 0.62523(19) 0.28485(17) 0.0290(7) Uani 1 1 d . . .
H40 H 0.3061 0.6858 0.2497 0.035 Uiso 1 1 calc R . .
C40 C 0.3940(2) 0.56040(19) 0.31072(17) 0.0302(7) Uani 1 1 d . . .
H39 H 0.4551 0.5762 0.2927 0.036 Uiso 1 1 calc R . .
C41 C 0.3942(2) 0.47223(18) 0.36285(16) 0.0251(6) Uani 1 1 d . . .
H38 H 0.4555 0.4279 0.3799 0.030 Uiso 1 1 calc R . .
C42 C 0.09105(17) 0.18225(17) 0.16267(14) 0.0166(5) Uani 1 1 d . . .
C43 C -0.01658(18) 0.25831(17) 0.18263(16) 0.0204(6) Uani 1 1 d . . .
C44 C -0.10257(18) 0.25913(19) 0.14101(16) 0.0247(6) Uani 1 1 d . . .
H45 H -0.1158 0.1981 0.1630 0.037 Uiso 1 1 calc R . .
H44 H -0.0828 0.2701 0.0786 0.037 Uiso 1 1 calc R . .
H46 H -0.1637 0.3097 0.1551 0.037 Uiso 1 1 calc R . .
C45 C -0.05441(19) 0.24466(19) 0.27990(16) 0.0257(6) Uani 1 1 d . . .
H48 H -0.1237 0.2862 0.2898 0.039 Uiso 1 1 calc R . .
H49 H -0.0109 0.2604 0.3071 0.039 Uiso 1 1 calc R . .
H47 H -0.0527 0.1787 0.3046 0.039 Uiso 1 1 calc R . .
C46 C -0.00719(19) 0.35949(18) 0.15336(17) 0.0238(6) Uani 1 1 d . . .
H50 H 0.0014 0.3788 0.0906 0.036 Uiso 1 1 calc R . .
H52 H 0.0513 0.3602 0.1735 0.036 Uiso 1 1 calc R . .
H51 H -0.0684 0.4034 0.1774 0.036 Uiso 1 1 calc R . .
C47 C 0.15522(18) 0.21745(16) 0.07743(15) 0.0161(5) Uani 1 1 d . . .
C48 C 0.11446(18) 0.26794(16) 0.00293(15) 0.0177(5) Uani 1 1 d . . .
H65 H 0.0439 0.2834 0.0045 0.021 Uiso 1 1 calc R . .
C49 C 0.17319(18) 0.29712(16) -0.07467(15) 0.0177(5) Uani 1 1 d . . .
C50 C 0.27741(18) 0.27169(16) -0.07625(15) 0.0190(6) Uani 1 1 d . . .
H59 H 0.3188 0.2903 -0.1281 0.023 Uiso 1 1 calc R . .
C51 C 0.32112(18) 0.22003(16) -0.00373(15) 0.0173(5) Uani 1 1 d . . .
C52 C 0.25907(18) 0.19303(16) 0.07274(15) 0.0170(5) Uani 1 1 d . . .
H53 H 0.2889 0.1571 0.1226 0.020 Uiso 1 1 calc R . .
C53 C 0.43215(18) 0.19152(17) -0.00692(15) 0.0177(6) Uani 1 1 d . . .
C54 C 0.48469(19) 0.10167(18) 0.03407(16) 0.0228(6) Uani 1 1 d . . .
H58 H 0.4487 0.0587 0.0664 0.027 Uiso 1 1 calc R . .
C55 C 0.5891(2) 0.0730(2) 0.02890(17) 0.0279(6) Uani 1 1 d . . .
H57 H 0.6238 0.0111 0.0574 0.033 Uiso 1 1 calc R . .
C56 C 0.6422(2) 0.1355(2) -0.01802(17) 0.0286(7) Uani 1 1 d . . .
H56 H 0.7135 0.1163 -0.0223 0.034 Uiso 1 1 calc R . .
C57 C 0.59102(19) 0.2254(2) -0.05833(16) 0.0264(6) Uani 1 1 d . . .
H55 H 0.6274 0.2682 -0.0901 0.032 Uiso 1 1 calc R . .
C58 C 0.48689(19) 0.25431(19) -0.05326(15) 0.0231(6) Uani 1 1 d . . .
H54 H 0.4526 0.3167 -0.0812 0.028 Uiso 1 1 calc R . .
C59 C 0.12781(18) 0.34908(16) -0.15386(16) 0.0190(6) Uani 1 1 d . . .
C60 C 0.18113(19) 0.33455(18) -0.23377(16) 0.0223(6) Uani 1 1 d . . .
H64 H 0.2475 0.2915 -0.2373 0.027 Uiso 1 1 calc R . .
C61 C 0.13946(19) 0.38145(18) -0.30799(16) 0.0238(6) Uani 1 1 d . . .
H60 H 0.1773 0.3707 -0.3618 0.029 Uiso 1 1 calc R . .
C62 C 0.0427(2) 0.44404(18) -0.30398(17) 0.0259(6) Uani 1 1 d . . .
H61 H 0.0141 0.4770 -0.3550 0.031 Uiso 1 1 calc R . .
C63 C -0.0122(2) 0.45820(18) -0.22493(17) 0.0251(6) Uani 1 1 d . . .
H62 H -0.0793 0.4999 -0.2217 0.030 Uiso 1 1 calc R . .
C64 C 0.02977(19) 0.41237(17) -0.15120(17) 0.0218(6) Uani 1 1 d . . .
H63 H -0.0083 0.4238 -0.0976 0.026 Uiso 1 1 calc R . .
C65 C 0.09130(19) 0.07855(17) 0.16334(15) 0.0196(6) Uani 1 1 d . . .
C66 C 0.0589(2) 0.07491(18) 0.08247(16) 0.0257(6) Uani 1 1 d . . .
H68 H 0.1071 0.0913 0.0321 0.039 Uiso 1 1 calc R . .
H66 H -0.0084 0.1201 0.0761 0.039 Uiso 1 1 calc R . .
H67 H 0.0572 0.0110 0.0877 0.039 Uiso 1 1 calc R . .
C67 C 0.02561(19) 0.03752(18) 0.24331(16) 0.0238(6) Uani 1 1 d . . .
H69 H 0.0321 -0.0273 0.2428 0.036 Uiso 1 1 calc R . .
H71 H -0.0450 0.0766 0.2430 0.036 Uiso 1 1 calc R . .
H70 H 0.0480 0.0371 0.2951 0.036 Uiso 1 1 calc R . .
C68 C 0.19891(19) 0.00915(18) 0.16692(17) 0.0259(6) Uani 1 1 d . . .
H74 H 0.2225 0.0081 0.2183 0.039 Uiso 1 1 calc R . .
H73 H 0.2441 0.0296 0.1158 0.039 Uiso 1 1 calc R . .
H72 H 0.1986 -0.0544 0.1690 0.039 Uiso 1 1 calc R . .
C69 C 0.3168(3) 0.7453(2) 0.4740(2) 0.0508(9) Uani 1 1 d . . .
H81 H 0.2545 0.7851 0.5013 0.076 Uiso 1 1 calc R . .
H82 H 0.3155 0.7593 0.4123 0.076 Uiso 1 1 calc R . .
H75 H 0.3748 0.7584 0.4833 0.076 Uiso 1 1 calc R . .
C70 C 0.3251(3) 0.6437(2) 0.5121(2) 0.0540(10) Uani 1 1 d . . .
H79 H 0.2682 0.6295 0.5006 0.065 Uiso 1 1 calc R . .
H80 H 0.3887 0.6034 0.4855 0.065 Uiso 1 1 calc R . .
C71 C 0.3308(3) 0.5293(2) 0.6427(2) 0.0565(10) Uani 1 1 d . . .
H84 H 0.3962 0.4871 0.6207 0.068 Uiso 1 1 calc R . .
H83 H 0.2762 0.5125 0.6303 0.068 Uiso 1 1 calc R . .
C72 C 0.3224(3) 0.5159(2) 0.7379(2) 0.0562(10) Uani 1 1 d . . .
H76 H 0.3753 0.5345 0.7498 0.084 Uiso 1 1 calc R . .
H78 H 0.3303 0.4493 0.7661 0.084 Uiso 1 1 calc R . .
H77 H 0.2562 0.5553 0.7599 0.084 Uiso 1 1 calc R . .
C73 C -0.1199(2) 0.2104(2) 0.8852(2) 0.0395(8) Uani 1 1 d . . .
H90 H -0.1433 0.1958 0.8412 0.059 Uiso 1 1 calc R . .
H91 H -0.1588 0.2748 0.8916 0.059 Uiso 1 1 calc R . .
H85 H -0.1292 0.1654 0.9399 0.059 Uiso 1 1 calc R . .
C74 C -0.0105(2) 0.20299(19) 0.85916(17) 0.0293(7) Uani 1 1 d . . .
H88 H -0.0006 0.2471 0.8031 0.035 Uiso 1 1 calc R . .
H89 H 0.0126 0.2208 0.9021 0.035 Uiso 1 1 calc R . .
C75 C 0.1522(2) 0.0955(2) 0.83439(18) 0.0317(7) Uani 1 1 d . . .
H92 H 0.1739 0.1114 0.8793 0.038 Uiso 1 1 calc R . .
H93 H 0.1687 0.1373 0.7786 0.038 Uiso 1 1 calc R . .
C76 C 0.2058(2) -0.0058(2) 0.8313(2) 0.0398(8) Uani 1 1 d . . .
H94 H 0.1882 -0.0467 0.8864 0.060 Uiso 1 1 calc R . .
H87 H 0.2788 -0.0166 0.8199 0.060 Uiso 1 1 calc R . .
H86 H 0.1855 -0.0204 0.7855 0.060 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O4 1.7465(16) . ?
Cr1 O3 1.7524(16) . ?
Cr1 O1 1.7854(16) . ?
Cr1 O2 1.7863(16) . ?
O1 C1 1.441(3) . ?
O2 C2 1.432(3) . ?
O3 C15 1.434(3) . ?
O4 C42 1.433(3) . ?
O5 C71 1.401(4) . ?
O5 C70 1.417(4) . ?
O6 C75 1.422(3) . ?
O6 C74 1.415(3) . ?
C1 C9 1.504(3) . ?
C1 C2 1.546(3) . ?
C1 H7 1.0000 . ?
C2 C3 1.510(3) . ?
C2 H1 1.0000 . ?
C3 C8 1.388(3) . ?
C3 C4 1.394(4) . ?
C4 C5 1.385(4) . ?
C4 H6 0.9500 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(4) . ?
C6 H4 0.9500 . ?
C7 C8 1.389(4) . ?
C7 H3 0.9500 . ?
C8 H2 0.9500 . ?
C9 C14 1.381(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.389(3) . ?
C10 H12 0.9500 . ?
C11 C12 1.371(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(4) . ?
C12 H8 0.9500 . ?
C13 C14 1.381(4) . ?
C13 H10 0.9500 . ?
C14 H9 0.9500 . ?
C15 C24 1.548(3) . ?
C15 C20 1.608(3) . ?
C15 C16 1.611(3) . ?
C16 C17 1.542(4) . ?
C16 C18 1.531(3) . ?
C16 C19 1.541(4) . ?
C17 H13 0.9800 . ?
C17 H14 0.9800 . ?
C17 H15 0.9800 . ?
C18 H17 0.9800 . ?
C18 H18 0.9800 . ?
C18 H16 0.9800 . ?
C19 H20 0.9800 . ?
C19 H19 0.9800 . ?
C19 H21 0.9800 . ?
C20 C22 1.538(3) . ?
C20 C21 1.550(4) . ?
C20 C23 1.549(4) . ?
C21 H24 0.9800 . ?
C21 H23 0.9800 . ?
C21 H22 0.9800 . ?
C22 H26 0.9800 . ?
C22 H27 0.9800 . ?
C22 H25 0.9800 . ?
C23 H30 0.9800 . ?
C23 H28 0.9800 . ?
C23 H29 0.9800 . ?
C24 C25 1.395(3) . ?
C24 C35 1.394(3) . ?
C25 C26 1.390(3) . ?
C25 H43 0.9500 . ?
C26 C27 1.384(3) . ?
C26 C36 1.500(3) . ?
C27 C28 1.401(3) . ?
C27 H37 0.9500 . ?
C28 C35 1.402(3) . ?
C28 C29 1.483(3) . ?
C29 C30 1.398(4) . ?
C29 C34 1.399(4) . ?
C30 C31 1.371(4) . ?
C30 H35 0.9500 . ?
C31 C32 1.386(4) . ?
C31 H34 0.9500 . ?
C32 C33 1.385(4) . ?
C32 H33 0.9500 . ?
C33 C34 1.373(4) . ?
C33 H32 0.9500 . ?
C34 H31 0.9500 . ?
C35 H36 0.9500 . ?
C36 C41 1.392(4) . ?
C36 C37 1.387(3) . ?
C37 C38 1.389(4) . ?
C37 H42 0.9500 . ?
C38 C39 1.382(4) . ?
C38 H41 0.9500 . ?
C39 C40 1.377(4) . ?
C39 H40 0.9500 . ?
C40 C41 1.388(4) . ?
C40 H39 0.9500 . ?
C41 H38 0.9500 . ?
C42 C47 1.553(3) . ?
C42 C65 1.607(3) . ?
C42 C43 1.606(3) . ?
C43 C44 1.545(3) . ?
C43 C45 1.543(3) . ?
C43 C46 1.549(3) . ?
C44 H45 0.9800 . ?
C44 H44 0.9800 . ?
C44 H46 0.9800 . ?
C45 H48 0.9800 . ?
C45 H49 0.9800 . ?
C45 H47 0.9800 . ?
C46 H50 0.9800 . ?
C46 H52 0.9800 . ?
C46 H51 0.9800 . ?
C47 C52 1.390(3) . ?
C47 C48 1.387(3) . ?
C48 C49 1.403(3) . ?
C48 H65 0.9500 . ?
C49 C50 1.401(3) . ?
C49 C59 1.484(3) . ?
C50 C51 1.382(3) . ?
C50 H59 0.9500 . ?
C51 C52 1.406(3) . ?
C51 C53 1.487(3) . ?
C52 H53 0.9500 . ?
C53 C54 1.386(3) . ?
C53 C58 1.405(3) . ?
C54 C55 1.393(3) . ?
C54 H58 0.9500 . ?
C55 C56 1.387(4) . ?
C55 H57 0.9500 . ?
C56 C57 1.377(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.389(4) . ?
C57 H55 0.9500 . ?
C58 H54 0.9500 . ?
C59 C60 1.393(3) . ?
C59 C64 1.401(3) . ?
C60 C61 1.382(3) . ?
C60 H64 0.9500 . ?
C61 C62 1.383(4) . ?
C61 H60 0.9500 . ?
C62 C63 1.386(4) . ?
C62 H61 0.9500 . ?
C63 C64 1.375(3) . ?
C63 H62 0.9500 . ?
C64 H63 0.9500 . ?
C65 C67 1.540(3) . ?
C65 C66 1.537(3) . ?
C65 C68 1.542(3) . ?
C66 H68 0.9800 . ?
C66 H66 0.9800 . ?
C66 H67 0.9800 . ?
C67 H69 0.9800 . ?
C67 H71 0.9800 . ?
C67 H70 0.9800 . ?
C68 H74 0.9800 . ?
C68 H73 0.9800 . ?
C68 H72 0.9800 . ?
C69 C70 1.491(4) . ?
C69 H81 0.9800 . ?
C69 H82 0.9800 . ?
C69 H75 0.9800 . ?
C70 H79 0.9900 . ?
C70 H80 0.9900 . ?
C71 C72 1.504(5) . ?
C71 H84 0.9900 . ?
C71 H83 0.9900 . ?
C72 H76 0.9800 . ?
C72 H78 0.9800 . ?
C72 H77 0.9800 . ?
C73 C74 1.497(4) . ?
C73 H90 0.9800 . ?
C73 H91 0.9800 . ?
C73 H85 0.9800 . ?
C74 H88 0.9900 . ?
C74 H89 0.9900 . ?
C75 C76 1.497(4) . ?
C75 H92 0.9900 . ?
C75 H93 0.9900 . ?
C76 H94 0.9800 . ?
C76 H87 0.9800 . ?
C76 H86 0.9800 . ?

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 116.04(8) . . ?
O4 Cr1 O1 111.35(7) . . ?
O3 Cr1 O1 115.73(7) . . ?
O4 Cr1 O2 114.63(7) . . ?
O3 Cr1 O2 108.37(7) . . ?
O1 Cr1 O2 87.38(7) . . ?
C1 O1 Cr1 115.75(13) . . ?
C2 O2 Cr1 115.80(13) . . ?
C15 O3 Cr1 144.74(14) . . ?
C42 O4 Cr1 146.13(14) . . ?
C71 O5 C70 113.4(2) . . ?
C75 O6 C74 112.74(19) . . ?
O1 C1 C9 109.83(18) . . ?
O1 C1 C2 106.45(18) . . ?
C9 C1 C2 113.72(19) . . ?
O1 C1 H7 108.9 . . ?
C9 C1 H7 108.9 . . ?
C2 C1 H7 108.9 . . ?
O2 C2 C3 110.43(19) . . ?
O2 C2 C1 106.93(18) . . ?
C3 C2 C1 112.68(19) . . ?
O2 C2 H1 108.9 . . ?
C3 C2 H1 108.9 . . ?
C1 C2 H1 108.9 . . ?
C8 C3 C4 118.9(2) . . ?
C8 C3 C2 120.7(2) . . ?
C4 C3 C2 120.3(2) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H6 119.8 . . ?
C3 C4 H6 119.8 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H4 119.8 . . ?
C7 C6 H4 119.8 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H3 120.0 . . ?
C8 C7 H3 120.0 . . ?
C3 C8 C7 120.3(3) . . ?
C3 C8 H2 119.9 . . ?
C7 C8 H2 119.9 . . ?
C14 C9 C10 118.7(2) . . ?
C14 C9 C1 121.4(2) . . ?
C10 C9 C1 119.8(2) . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H12 119.8 . . ?
C9 C10 H12 119.8 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H8 120.1 . . ?
C13 C12 H8 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H10 120.1 . . ?
C12 C13 H10 120.1 . . ?
C13 C14 C9 121.0(2) . . ?
C13 C14 H9 119.5 . . ?
C9 C14 H9 119.5 . . ?
O3 C15 C24 106.90(18) . . ?
O3 C15 C20 107.01(18) . . ?
C24 C15 C20 112.80(19) . . ?
O3 C15 C16 103.49(17) . . ?
C24 C15 C16 108.20(18) . . ?
C20 C15 C16 117.5(2) . . ?
C17 C16 C18 108.8(2) . . ?
C17 C16 C19 106.2(2) . . ?
C18 C16 C19 106.6(2) . . ?
C17 C16 C15 112.4(2) . . ?
C18 C16 C15 113.31(19) . . ?
C19 C16 C15 109.08(19) . . ?
C16 C17 H13 109.5 . . ?
C16 C17 H14 109.5 . . ?
H13 C17 H14 109.5 . . ?
C16 C17 H15 109.5 . . ?
H13 C17 H15 109.5 . . ?
H14 C17 H15 109.5 . . ?
C16 C18 H17 109.5 . . ?
C16 C18 H18 109.5 . . ?
H17 C18 H18 109.5 . . ?
C16 C18 H16 109.5 . . ?
H17 C18 H16 109.5 . . ?
H18 C18 H16 109.5 . . ?
C16 C19 H20 109.5 . . ?
C16 C19 H19 109.5 . . ?
H20 C19 H19 109.5 . . ?
C16 C19 H21 109.5 . . ?
H20 C19 H21 109.5 . . ?
H19 C19 H21 109.5 . . ?
C22 C20 C21 106.8(2) . . ?
C22 C20 C23 106.4(2) . . ?
C21 C20 C23 105.2(2) . . ?
C22 C20 C15 116.1(2) . . ?
C21 C20 C15 111.1(2) . . ?
C23 C20 C15 110.54(19) . . ?
C20 C21 H24 109.5 . . ?
C20 C21 H23 109.5 . . ?
H24 C21 H23 109.5 . . ?
C20 C21 H22 109.5 . . ?
H24 C21 H22 109.5 . . ?
H23 C21 H22 109.5 . . ?
C20 C22 H26 109.5 . . ?
C20 C22 H27 109.5 . . ?
H26 C22 H27 109.5 . . ?
C20 C22 H25 109.5 . . ?
H26 C22 H25 109.5 . . ?
H27 C22 H25 109.5 . . ?
C20 C23 H30 109.5 . . ?
C20 C23 H28 109.5 . . ?
H30 C23 H28 109.5 . . ?
C20 C23 H29 109.5 . . ?
H30 C23 H29 109.5 . . ?
H28 C23 H29 109.5 . . ?
C25 C24 C35 117.2(2) . . ?
C25 C24 C15 119.6(2) . . ?
C35 C24 C15 123.2(2) . . ?
C26 C25 C24 122.3(2) . . ?
C26 C25 H43 118.8 . . ?
C24 C25 H43 118.8 . . ?
C25 C26 C27 118.9(2) . . ?
C25 C26 C36 120.5(2) . . ?
C27 C26 C36 120.6(2) . . ?
C26 C27 C28 121.1(2) . . ?
C26 C27 H37 119.5 . . ?
C28 C27 H37 119.5 . . ?
C35 C28 C27 118.1(2) . . ?
C35 C28 C29 121.4(2) . . ?
C27 C28 C29 120.5(2) . . ?
C30 C29 C34 116.8(2) . . ?
C30 C29 C28 120.9(2) . . ?
C34 C29 C28 122.2(2) . . ?
C31 C30 C29 121.8(2) . . ?
C31 C30 H35 119.1 . . ?
C29 C30 H35 119.1 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H34 119.8 . . ?
C32 C31 H34 119.8 . . ?
C33 C32 C31 119.0(2) . . ?
C33 C32 H33 120.5 . . ?
C31 C32 H33 120.5 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H32 119.7 . . ?
C32 C33 H32 119.7 . . ?
C33 C34 C29 121.5(3) . . ?
C33 C34 H31 119.2 . . ?
C29 C34 H31 119.2 . . ?
C28 C35 C24 122.2(2) . . ?
C28 C35 H36 118.9 . . ?
C24 C35 H36 118.9 . . ?
C41 C36 C37 118.6(2) . . ?
C41 C36 C26 121.6(2) . . ?
C37 C36 C26 119.7(2) . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 H42 119.7 . . ?
C36 C37 H42 119.7 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H41 119.9 . . ?
C37 C38 H41 119.9 . . ?
C38 C39 C40 119.4(2) . . ?
C38 C39 H40 120.3 . . ?
C40 C39 H40 120.3 . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 H39 119.7 . . ?
C41 C40 H39 119.7 . . ?
C36 C41 C40 120.4(2) . . ?
C36 C41 H38 119.8 . . ?
C40 C41 H38 119.8 . . ?
O4 C42 C47 107.61(18) . . ?
O4 C42 C65 103.91(17) . . ?
C47 C42 C65 107.59(18) . . ?
O4 C42 C43 106.39(17) . . ?
C47 C42 C43 113.45(19) . . ?
C65 C42 C43 117.09(19) . . ?
C44 C43 C45 106.6(2) . . ?
C44 C43 C46 107.0(2) . . ?
C45 C43 C46 104.8(2) . . ?
C44 C43 C42 116.1(2) . . ?
C45 C43 C42 111.33(19) . . ?
C46 C43 C42 110.2(2) . . ?
C43 C44 H45 109.5 . . ?
C43 C44 H44 109.5 . . ?
H45 C44 H44 109.5 . . ?
C43 C44 H46 109.5 . . ?
H45 C44 H46 109.5 . . ?
H44 C44 H46 109.5 . . ?
C43 C45 H48 109.5 . . ?
C43 C45 H49 109.5 . . ?
H48 C45 H49 109.5 . . ?
C43 C45 H47 109.5 . . ?
H48 C45 H47 109.5 . . ?
H49 C45 H47 109.5 . . ?
C43 C46 H50 109.5 . . ?
C43 C46 H52 109.5 . . ?
H50 C46 H52 109.5 . . ?
C43 C46 H51 109.5 . . ?
H50 C46 H51 109.5 . . ?
H52 C46 H51 109.5 . . ?
C52 C47 C48 117.5(2) . . ?
C52 C47 C42 119.5(2) . . ?
C48 C47 C42 122.8(2) . . ?
C47 C48 C49 122.7(2) . . ?
C47 C48 H65 118.7 . . ?
C49 C48 H65 118.7 . . ?
C50 C49 C48 117.8(2) . . ?
C50 C49 C59 120.7(2) . . ?
C48 C49 C59 121.4(2) . . ?
C49 C50 C51 121.2(2) . . ?
C49 C50 H59 119.4 . . ?
C51 C50 H59 119.4 . . ?
C50 C51 C52 118.9(2) . . ?
C50 C51 C53 120.6(2) . . ?
C52 C51 C53 120.5(2) . . ?
C47 C52 C51 121.8(2) . . ?
C47 C52 H53 119.1 . . ?
C51 C52 H53 119.1 . . ?
C54 C53 C58 118.2(2) . . ?
C54 C53 C51 120.9(2) . . ?
C58 C53 C51 120.8(2) . . ?
C55 C54 C53 121.4(2) . . ?
C55 C54 H58 119.3 . . ?
C53 C54 H58 119.3 . . ?
C56 C55 C54 119.6(3) . . ?
C56 C55 H57 120.2 . . ?
C54 C55 H57 120.2 . . ?
C55 C56 C57 119.6(2) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C56 C57 C58 120.9(2) . . ?
C56 C57 H55 119.5 . . ?
C58 C57 H55 119.5 . . ?
C57 C58 C53 120.1(2) . . ?
C57 C58 H54 119.9 . . ?
C53 C58 H54 119.9 . . ?
C60 C59 C64 117.6(2) . . ?
C60 C59 C49 120.7(2) . . ?
C64 C59 C49 121.7(2) . . ?
C61 C60 C59 121.4(2) . . ?
C61 C60 H64 119.3 . . ?
C59 C60 H64 119.3 . . ?
C62 C61 C60 120.1(2) . . ?
C62 C61 H60 120.0 . . ?
C60 C61 H60 120.0 . . ?
C63 C62 C61 119.4(2) . . ?
C63 C62 H61 120.3 . . ?
C61 C62 H61 120.3 . . ?
C64 C63 C62 120.5(2) . . ?
C64 C63 H62 119.8 . . ?
C62 C63 H62 119.8 . . ?
C63 C64 C59 121.0(2) . . ?
C63 C64 H63 119.5 . . ?
C59 C64 H63 119.5 . . ?
C67 C65 C66 109.2(2) . . ?
C67 C65 C68 105.4(2) . . ?
C66 C65 C68 106.5(2) . . ?
C67 C65 C42 112.6(2) . . ?
C66 C65 C42 113.08(19) . . ?
C68 C65 C42 109.6(2) . . ?
C65 C66 H68 109.5 . . ?
C65 C66 H66 109.5 . . ?
H68 C66 H66 109.5 . . ?
C65 C66 H67 109.5 . . ?
H68 C66 H67 109.5 . . ?
H66 C66 H67 109.5 . . ?
C65 C67 H69 109.5 . . ?
C65 C67 H71 109.5 . . ?
H69 C67 H71 109.5 . . ?
C65 C67 H70 109.5 . . ?
H69 C67 H70 109.5 . . ?
H71 C67 H70 109.5 . . ?
C65 C68 H74 109.5 . . ?
C65 C68 H73 109.5 . . ?
H74 C68 H73 109.5 . . ?
C65 C68 H72 109.5 . . ?
H74 C68 H72 109.5 . . ?
H73 C68 H72 109.5 . . ?
C70 C69 H81 109.5 . . ?
C70 C69 H82 109.5 . . ?
H81 C69 H82 109.5 . . ?
C70 C69 H75 109.5 . . ?
H81 C69 H75 109.5 . . ?
H82 C69 H75 109.5 . . ?
O5 C70 C69 109.8(3) . . ?
O5 C70 H79 109.7 . . ?
C69 C70 H79 109.7 . . ?
O5 C70 H80 109.7 . . ?
C69 C70 H80 109.7 . . ?
H79 C70 H80 108.2 . . ?
O5 C71 C72 109.7(3) . . ?
O5 C71 H84 109.7 . . ?
C72 C71 H84 109.7 . . ?
O5 C71 H83 109.7 . . ?
C72 C71 H83 109.7 . . ?
H84 C71 H83 108.2 . . ?
C71 C72 H76 109.5 . . ?
C71 C72 H78 109.5 . . ?
H76 C72 H78 109.5 . . ?
C71 C72 H77 109.5 . . ?
H76 C72 H77 109.5 . . ?
H78 C72 H77 109.5 . . ?
C74 C73 H90 109.5 . . ?
C74 C73 H91 109.5 . . ?
H90 C73 H91 109.5 . . ?
C74 C73 H85 109.5 . . ?
H90 C73 H85 109.5 . . ?
H91 C73 H85 109.5 . . ?
O6 C74 C73 109.8(2) . . ?
O6 C74 H88 109.7 . . ?
C73 C74 H88 109.7 . . ?
O6 C74 H89 109.7 . . ?
C73 C74 H89 109.7 . . ?
H88 C74 H89 108.2 . . ?
O6 C75 C76 108.6(2) . . ?
O6 C75 H92 110.0 . . ?
C76 C75 H92 110.0 . . ?
O6 C75 H93 110.0 . . ?
C76 C75 H93 110.0 . . ?
H92 C75 H93 108.3 . . ?
C75 C76 H94 109.5 . . ?
C75 C76 H87 109.5 . . ?
H94 C76 H87 109.5 . . ?
C75 C76 H86 109.5 . . ?
H94 C76 H86 109.5 . . ?
H87 C76 H86 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 C1 105.87(15) . . . . ?
O3 Cr1 O1 C1 -118.76(15) . . . . ?
O2 Cr1 O1 C1 -9.61(15) . . . . ?
O4 Cr1 O2 C2 -121.76(15) . . . . ?
O3 Cr1 O2 C2 106.85(15) . . . . ?
O1 Cr1 O2 C2 -9.43(15) . . . . ?
O4 Cr1 O3 C15 112.5(2) . . . . ?
O1 Cr1 O3 C15 -20.8(3) . . . . ?
O2 Cr1 O3 C15 -116.9(2) . . . . ?
O3 Cr1 O4 C42 116.5(2) . . . . ?
O1 Cr1 O4 C42 -108.3(2) . . . . ?
O2 Cr1 O4 C42 -11.1(3) . . . . ?
Cr1 O1 C1 C9 147.41(15) . . . . ?
Cr1 O1 C1 C2 23.9(2) . . . . ?
Cr1 O2 C2 C3 146.81(15) . . . . ?
Cr1 O2 C2 C1 23.9(2) . . . . ?
O1 C1 C2 O2 -28.7(2) . . . . ?
C9 C1 C2 O2 -149.80(19) . . . . ?
O1 C1 C2 C3 -150.25(19) . . . . ?
C9 C1 C2 C3 88.7(3) . . . . ?
O2 C2 C3 C8 148.8(2) . . . . ?
C1 C2 C3 C8 -91.7(3) . . . . ?
O2 C2 C3 C4 -34.7(3) . . . . ?
C1 C2 C3 C4 84.8(3) . . . . ?
C8 C3 C4 C5 0.5(4) . . . . ?
C2 C3 C4 C5 -176.1(2) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C7 -1.8(4) . . . . ?
C5 C6 C7 C8 1.1(5) . . . . ?
C4 C3 C8 C7 -1.1(4) . . . . ?
C2 C3 C8 C7 175.5(2) . . . . ?
C6 C7 C8 C3 0.3(4) . . . . ?
O1 C1 C9 C14 -43.0(3) . . . . ?
C2 C1 C9 C14 76.1(3) . . . . ?
O1 C1 C9 C10 139.2(2) . . . . ?
C2 C1 C9 C10 -101.7(3) . . . . ?
C14 C9 C10 C11 -0.1(4) . . . . ?
C1 C9 C10 C11 177.8(2) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C10 C11 C12 C13 2.5(4) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
C12 C13 C14 C9 -0.1(4) . . . . ?
C10 C9 C14 C13 1.0(4) . . . . ?
C1 C9 C14 C13 -176.9(2) . . . . ?
Cr1 O3 C15 C24 72.2(3) . . . . ?
Cr1 O3 C15 C20 -48.9(3) . . . . ?
Cr1 O3 C15 C16 -173.66(19) . . . . ?
O3 C15 C16 C17 67.6(2) . . . . ?
C24 C15 C16 C17 -179.17(19) . . . . ?
C20 C15 C16 C17 -50.0(3) . . . . ?
O3 C15 C16 C18 -168.44(19) . . . . ?
C24 C15 C16 C18 -55.3(3) . . . . ?
C20 C15 C16 C18 73.9(3) . . . . ?
O3 C15 C16 C19 -49.9(2) . . . . ?
C24 C15 C16 C19 63.3(2) . . . . ?
C20 C15 C16 C19 -167.53(19) . . . . ?
O3 C15 C20 C22 -155.0(2) . . . . ?
C24 C15 C20 C22 87.7(3) . . . . ?
C16 C15 C20 C22 -39.3(3) . . . . ?
O3 C15 C20 C21 82.7(2) . . . . ?
C24 C15 C20 C21 -34.6(3) . . . . ?
C16 C15 C20 C21 -161.6(2) . . . . ?
O3 C15 C20 C23 -33.8(3) . . . . ?
C24 C15 C20 C23 -151.1(2) . . . . ?
C16 C15 C20 C23 82.0(3) . . . . ?
O3 C15 C24 C25 20.9(3) . . . . ?
C20 C15 C24 C25 138.3(2) . . . . ?
C16 C15 C24 C25 -90.0(2) . . . . ?
O3 C15 C24 C35 -161.2(2) . . . . ?
C20 C15 C24 C35 -43.9(3) . . . . ?
C16 C15 C24 C35 87.9(3) . . . . ?
C35 C24 C25 C26 2.2(3) . . . . ?
C15 C24 C25 C26 -179.8(2) . . . . ?
C24 C25 C26 C27 1.1(4) . . . . ?
C24 C25 C26 C36 -178.4(2) . . . . ?
C25 C26 C27 C28 -3.0(4) . . . . ?
C36 C26 C27 C28 176.5(2) . . . . ?
C26 C27 C28 C35 1.6(4) . . . . ?
C26 C27 C28 C29 -177.5(2) . . . . ?
C35 C28 C29 C30 -149.7(2) . . . . ?
C27 C28 C29 C30 29.4(3) . . . . ?
C35 C28 C29 C34 30.9(4) . . . . ?
C27 C28 C29 C34 -150.0(2) . . . . ?
C34 C29 C30 C31 -0.6(4) . . . . ?
C28 C29 C30 C31 179.9(2) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C32 C33 C34 C29 -0.2(4) . . . . ?
C30 C29 C34 C33 0.4(4) . . . . ?
C28 C29 C34 C33 179.9(2) . . . . ?
C27 C28 C35 C24 1.8(3) . . . . ?
C29 C28 C35 C24 -179.0(2) . . . . ?
C25 C24 C35 C28 -3.7(3) . . . . ?
C15 C24 C35 C28 178.4(2) . . . . ?
C25 C26 C36 C41 -144.0(2) . . . . ?
C27 C26 C36 C41 36.5(3) . . . . ?
C25 C26 C36 C37 36.6(3) . . . . ?
C27 C26 C36 C37 -142.9(2) . . . . ?
C41 C36 C37 C38 -0.7(4) . . . . ?
C26 C36 C37 C38 178.7(2) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C38 C39 C40 1.2(4) . . . . ?
C38 C39 C40 C41 -0.7(4) . . . . ?
C37 C36 C41 C40 1.2(4) . . . . ?
C26 C36 C41 C40 -178.2(2) . . . . ?
C39 C40 C41 C36 -0.5(4) . . . . ?
Cr1 O4 C42 C47 61.2(3) . . . . ?
Cr1 O4 C42 C65 175.07(19) . . . . ?
Cr1 O4 C42 C43 -60.7(3) . . . . ?
O4 C42 C43 C44 -156.8(2) . . . . ?
C47 C42 C43 C44 85.1(3) . . . . ?
C65 C42 C43 C44 -41.2(3) . . . . ?
O4 C42 C43 C45 -34.6(3) . . . . ?
C47 C42 C43 C45 -152.7(2) . . . . ?
C65 C42 C43 C45 81.0(2) . . . . ?
O4 C42 C43 C46 81.3(2) . . . . ?
C47 C42 C43 C46 -36.8(3) . . . . ?
C65 C42 C43 C46 -163.11(19) . . . . ?
O4 C42 C47 C52 25.5(3) . . . . ?
C65 C42 C47 C52 -85.9(2) . . . . ?
C43 C42 C47 C52 143.0(2) . . . . ?
O4 C42 C47 C48 -158.6(2) . . . . ?
C65 C42 C47 C48 90.0(3) . . . . ?
C43 C42 C47 C48 -41.2(3) . . . . ?
C52 C47 C48 C49 -2.1(3) . . . . ?
C42 C47 C48 C49 -178.0(2) . . . . ?
C47 C48 C49 C50 1.5(3) . . . . ?
C47 C48 C49 C59 178.5(2) . . . . ?
C48 C49 C50 C51 -0.4(3) . . . . ?
C59 C49 C50 C51 -177.4(2) . . . . ?
C49 C50 C51 C52 -0.1(3) . . . . ?
C49 C50 C51 C53 178.5(2) . . . . ?
C48 C47 C52 C51 1.5(3) . . . . ?
C42 C47 C52 C51 177.6(2) . . . . ?
C50 C51 C52 C47 -0.5(3) . . . . ?
C53 C51 C52 C47 -179.1(2) . . . . ?
C50 C51 C53 C54 -137.7(2) . . . . ?
C52 C51 C53 C54 40.8(3) . . . . ?
C50 C51 C53 C58 40.8(3) . . . . ?
C52 C51 C53 C58 -140.7(2) . . . . ?
C58 C53 C54 C55 -1.0(4) . . . . ?
C51 C53 C54 C55 177.6(2) . . . . ?
C53 C54 C55 C56 0.1(4) . . . . ?
C54 C55 C56 C57 0.6(4) . . . . ?
C55 C56 C57 C58 -0.5(4) . . . . ?
C56 C57 C58 C53 -0.3(4) . . . . ?
C54 C53 C58 C57 1.0(3) . . . . ?
C51 C53 C58 C57 -177.5(2) . . . . ?
C50 C49 C59 C60 32.0(3) . . . . ?
C48 C49 C59 C60 -144.9(2) . . . . ?
C50 C49 C59 C64 -149.5(2) . . . . ?
C48 C49 C59 C64 33.6(3) . . . . ?
C64 C59 C60 C61 0.6(4) . . . . ?
C49 C59 C60 C61 179.2(2) . . . . ?
C59 C60 C61 C62 -0.3(4) . . . . ?
C60 C61 C62 C63 -0.8(4) . . . . ?
C61 C62 C63 C64 1.6(4) . . . . ?
C62 C63 C64 C59 -1.3(4) . . . . ?
C60 C59 C64 C63 0.2(4) . . . . ?
C49 C59 C64 C63 -178.3(2) . . . . ?
O4 C42 C65 C67 68.8(2) . . . . ?
C47 C42 C65 C67 -177.31(19) . . . . ?
C43 C42 C65 C67 -48.2(3) . . . . ?
O4 C42 C65 C66 -166.83(19) . . . . ?
C47 C42 C65 C66 -52.9(3) . . . . ?
C43 C42 C65 C66 76.2(3) . . . . ?
O4 C42 C65 C68 -48.2(2) . . . . ?
C47 C42 C65 C68 65.7(2) . . . . ?
C43 C42 C65 C68 -165.16(19) . . . . ?
C71 O5 C70 C69 179.7(3) . . . . ?
C70 O5 C71 C72 -176.5(3) . . . . ?
C75 O6 C74 C73 -175.8(2) . . . . ?
C74 O6 C75 C76 178.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.064
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_7
_database_code_depnum_ccdc_archive 'CCDC 1446673'
_audit_update_record             
;
2016-02-17 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        compound_7
_chemical_name_common            Cr(OR')2(OCPh2)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H72 Cr O3'
_chemical_formula_weight         977.25

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'
Cr Cr 0.3209 0.6236 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   11.9901(5)
_cell_length_b                   13.5092(5)
_cell_length_c                   32.9625(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.836(2)
_cell_angle_gamma                90.00
_cell_volume                     5320.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10222
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      25.85

_exptl_crystal_description       prisms
_exptl_crystal_colour            blue-green
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            118483
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.85
_reflns_number_total             10222
_reflns_number_gt                8723
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-II software'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'Bruker APEX-II software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP-3 (L.J. Farrugia (2012) J. Appl. Cryst 45, 849-854)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0346P)²+7.4435P] where P=(Fo²+2Fc²)/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         10222
_refine_ls_number_parameters     652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_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
C64 C 1.2494(3) 0.1658(2) 0.19599(8) 0.0379(7) Uani 1 1 d . . .
H64 H 1.2221 0.1002 0.1920 0.045 Uiso 1 1 calc R . .
C65 C 1.3980(2) 0.2766(2) 0.21583(8) 0.0319(6) Uani 1 1 d . . .
H65 H 1.4742 0.2879 0.2250 0.038 Uiso 1 1 calc R . .
C67 C 0.4421(2) 1.39007(19) 0.02869(8) 0.0287(6) Uani 1 1 d . . .
H67 H 0.4313 1.4310 0.0052 0.034 Uiso 1 1 calc R . .
C66 C 0.8380(2) 0.55133(18) 0.03454(7) 0.0253(5) Uani 1 1 d . . .
H66 H 0.8915 0.5303 0.0167 0.030 Uiso 1 1 calc R . .
C63 C 0.59762(19) 0.47630(19) 0.18579(8) 0.0273(5) Uani 1 1 d . . .
H63 H 0.5187 0.4712 0.1861 0.033 Uiso 1 1 calc R . .
Cr1 Cr 0.94774(3) 0.82107(2) 0.114258(10) 0.01354(9) Uani 1 1 d . . .
O2 O 0.81069(12) 0.88219(11) 0.12333(4) 0.0165(3) Uani 1 1 d . . .
C1 C 0.75587(17) 0.96719(15) 0.13555(6) 0.0147(4) Uani 1 1 d . . .
C2 C 0.64718(18) 0.92471(16) 0.15522(7) 0.0192(5) Uani 1 1 d . . .
C3 C 0.56218(19) 0.89022(18) 0.12050(8) 0.0244(5) Uani 1 1 d . . .
H3A H 0.5025 0.8522 0.1319 0.037 Uiso 1 1 calc R . .
H3B H 0.6001 0.8485 0.1016 0.037 Uiso 1 1 calc R . .
H3C H 0.5298 0.9480 0.1059 0.037 Uiso 1 1 calc R . .
C4 C 0.6754(2) 0.83134(18) 0.18088(8) 0.0279(5) Uani 1 1 d . . .
H4A H 0.7285 0.8484 0.2040 0.042 Uiso 1 1 calc R . .
H4B H 0.7087 0.7814 0.1640 0.042 Uiso 1 1 calc R . .
H4C H 0.6067 0.8048 0.1909 0.042 Uiso 1 1 calc R . .
C5 C 0.5866(2) 0.99654(18) 0.18214(8) 0.0254(5) Uani 1 1 d . . .
H5A H 0.5650 1.0563 0.1665 0.038 Uiso 1 1 calc R . .
H5B H 0.6367 1.0146 0.2060 0.038 Uiso 1 1 calc R . .
H5C H 0.5195 0.9645 0.1910 0.038 Uiso 1 1 calc R . .
C6 C 0.84242(18) 1.03057(16) 0.16423(7) 0.0187(5) Uani 1 1 d . . .
C7 C 0.94939(19) 1.04234(18) 0.14193(8) 0.0247(5) Uani 1 1 d . . .
H7A H 0.9974 1.0930 0.1556 0.037 Uiso 1 1 calc R . .
H7B H 0.9292 1.0623 0.1137 0.037 Uiso 1 1 calc R . .
H7C H 0.9896 0.9792 0.1423 0.037 Uiso 1 1 calc R . .
C8 C 0.8061(2) 1.13669(17) 0.17344(7) 0.0226(5) Uani 1 1 d . . .
H8A H 0.7340 1.1351 0.1854 0.034 Uiso 1 1 calc R . .
H8B H 0.7988 1.1751 0.1482 0.034 Uiso 1 1 calc R . .
H8C H 0.8625 1.1675 0.1927 0.034 Uiso 1 1 calc R . .
C9 C 0.8769(2) 0.97938(19) 0.20487(7) 0.0282(6) Uani 1 1 d . . .
H9A H 0.9443 1.0112 0.2178 0.042 Uiso 1 1 calc R . .
H9B H 0.8926 0.9094 0.2000 0.042 Uiso 1 1 calc R . .
H9C H 0.8161 0.9848 0.2228 0.042 Uiso 1 1 calc R . .
C10 C 0.71602(17) 1.02787(16) 0.09675(6) 0.0146(4) Uani 1 1 d . . .
C11 C 0.74363(17) 0.99374(16) 0.05924(7) 0.0158(4) Uani 1 1 d . . .
H11 H 0.7929 0.9389 0.0583 0.019 Uiso 1 1 calc R . .
C12 C 0.70136(17) 1.03741(16) 0.02266(7) 0.0160(4) Uani 1 1 d . . .
C13 C 0.73523(18) 0.99841(16) -0.01653(7) 0.0174(5) Uani 1 1 d . . .
C14 C 0.65767(19) 0.98375(17) -0.04971(7) 0.0212(5) Uani 1 1 d . . .
H14 H 0.5809 0.9980 -0.0474 0.025 Uiso 1 1 calc R . .
C15 C 0.6914(2) 0.94849(18) -0.08622(7) 0.0273(5) Uani 1 1 d . . .
H15 H 0.6377 0.9384 -0.1087 0.033 Uiso 1 1 calc R . .
C16 C 0.8028(2) 0.92805(19) -0.09000(7) 0.0294(6) Uani 1 1 d . . .
H16 H 0.8259 0.9040 -0.1150 0.035 Uiso 1 1 calc R . .
C17 C 0.8804(2) 0.9428(2) -0.05724(8) 0.0323(6) Uani 1 1 d . . .
H17 H 0.9573 0.9295 -0.0598 0.039 Uiso 1 1 calc R . .
C18 C 0.8468(2) 0.97672(18) -0.02067(7) 0.0250(5) Uani 1 1 d . . .
H18 H 0.9007 0.9853 0.0019 0.030 Uiso 1 1 calc R . .
C19 C 0.62854(17) 1.11710(16) 0.02372(7) 0.0165(4) Uani 1 1 d . . .
H19 H 0.5968 1.1451 -0.0010 0.020 Uiso 1 1 calc R . .
C20 C 0.60160(17) 1.15642(16) 0.06069(7) 0.0157(4) Uani 1 1 d . . .
C21 C 0.52744(18) 1.24517(16) 0.06161(7) 0.0176(4) Uani 1 1 d . . .
C22 C 0.5119(2) 1.30850(18) 0.02827(7) 0.0245(5) Uani 1 1 d . . .
H22 H 0.5499 1.2954 0.0047 0.029 Uiso 1 1 calc R . .
C23 C 0.3883(2) 1.41244(18) 0.06276(8) 0.0264(5) Uani 1 1 d . . .
H23 H 0.3423 1.4696 0.0632 0.032 Uiso 1 1 calc R . .
C24 C 0.40200(19) 1.35090(18) 0.09632(8) 0.0255(5) Uani 1 1 d . . .
H24 H 0.3648 1.3656 0.1199 0.031 Uiso 1 1 calc R . .
C25 C 0.46988(19) 1.26768(18) 0.09562(7) 0.0222(5) Uani 1 1 d . . .
H25 H 0.4773 1.2253 0.1187 0.027 Uiso 1 1 calc R . .
C26 C 0.64635(17) 1.11141(16) 0.09663(7) 0.0164(4) Uani 1 1 d . . .
H26 H 0.6289 1.1384 0.1220 0.020 Uiso 1 1 calc R . .
O3 O 0.94444(12) 0.79530(11) 0.05475(4) 0.0176(3) Uani 1 1 d . . .
C27 C 0.91129(18) 0.72527(16) 0.03183(7) 0.0174(5) Uani 1 1 d . . .
C28 C 0.95432(18) 0.71885(16) -0.00866(7) 0.0183(5) Uani 1 1 d . . .
C29 C 1.05804(19) 0.76078(17) -0.01481(7) 0.0195(5) Uani 1 1 d . . .
H29 H 1.1007 0.7921 0.0071 0.023 Uiso 1 1 calc R . .
C30 C 1.0986(2) 0.75671(17) -0.05281(7) 0.0230(5) Uani 1 1 d . . .
H30 H 1.1696 0.7844 -0.0570 0.028 Uiso 1 1 calc R . .
C31 C 1.0346(2) 0.71170(18) -0.08492(7) 0.0250(5) Uani 1 1 d . . .
H31 H 1.0627 0.7085 -0.1110 0.030 Uiso 1 1 calc R . .
C32 C 0.9312(2) 0.6718(2) -0.07938(7) 0.0297(6) Uani 1 1 d . . .
H32 H 0.8877 0.6424 -0.1016 0.036 Uiso 1 1 calc R . .
C33 C 0.8911(2) 0.67482(18) -0.04126(7) 0.0244(5) Uani 1 1 d . . .
H33 H 0.8202 0.6468 -0.0373 0.029 Uiso 1 1 calc R . .
C34 C 0.83241(18) 0.65102(17) 0.04563(6) 0.0180(5) Uani 1 1 d . . .
C35 C 0.75307(19) 0.68079(19) 0.07196(7) 0.0234(5) Uani 1 1 d . . .
H35 H 0.7489 0.7482 0.0799 0.028 Uiso 1 1 calc R . .
C36 C 0.6806(2) 0.6118(2) 0.08642(7) 0.0292(6) Uani 1 1 d . . .
H36 H 0.6261 0.6322 0.1040 0.035 Uiso 1 1 calc R . .
C37 C 0.6870(2) 0.5136(2) 0.07542(7) 0.0295(6) Uani 1 1 d . . .
H37 H 0.6374 0.4666 0.0856 0.035 Uiso 1 1 calc R . .
C38 C 0.7659(2) 0.48361(19) 0.04955(8) 0.0317(6) Uani 1 1 d . . .
H38 H 0.7703 0.4159 0.0421 0.038 Uiso 1 1 calc R . .
O1 O 1.07154(12) 0.76587(10) 0.14287(4) 0.0145(3) Uani 1 1 d . . .
C39 C 1.16072(17) 0.70347(15) 0.15458(6) 0.0144(4) Uani 1 1 d . . .
C40 C 1.23106(17) 0.69121(16) 0.11528(7) 0.0162(4) Uani 1 1 d . . .
C41 C 1.23829(19) 0.79002(16) 0.09216(7) 0.0203(5) Uani 1 1 d . . .
H41A H 1.2781 0.7796 0.0677 0.030 Uiso 1 1 calc R . .
H41B H 1.2788 0.8388 0.1098 0.030 Uiso 1 1 calc R . .
H41C H 1.1626 0.8144 0.0842 0.030 Uiso 1 1 calc R . .
C42 C 1.35253(18) 0.65441(17) 0.12294(7) 0.0212(5) Uani 1 1 d . . .
H42A H 1.3533 0.5902 0.1368 0.032 Uiso 1 1 calc R . .
H42B H 1.3962 0.7024 0.1400 0.032 Uiso 1 1 calc R . .
H42C H 1.3854 0.6472 0.0969 0.032 Uiso 1 1 calc R . .
C43 C 1.16791(19) 0.61854(17) 0.08560(7) 0.0197(5) Uani 1 1 d . . .
H43A H 1.0882 0.6356 0.0828 0.030 Uiso 1 1 calc R . .
H43B H 1.1771 0.5510 0.0962 0.030 Uiso 1 1 calc R . .
H43C H 1.1982 0.6227 0.0590 0.030 Uiso 1 1 calc R . .
C44 C 1.11365(17) 0.60144(16) 0.16677(6) 0.0142(4) Uani 1 1 d . . .
C45 C 0.99912(17) 0.59002(15) 0.16976(6) 0.0148(4) Uani 1 1 d . . .
H45 H 0.9510 0.6449 0.1637 0.018 Uiso 1 1 calc R . .
C46 C 0.95236(17) 0.50036(16) 0.18147(6) 0.0153(4) Uani 1 1 d . . .
C47 C 1.02248(18) 0.41979(16) 0.19027(6) 0.0154(4) Uani 1 1 d . . .
H47 H 0.9919 0.3589 0.1986 0.019 Uiso 1 1 calc R . .
C48 C 1.13750(18) 0.42765(16) 0.18697(6) 0.0150(4) Uani 1 1 d . . .
C49 C 1.18035(17) 0.51821(16) 0.17527(6) 0.0150(4) Uani 1 1 d . . .
H49 H 1.2586 0.5235 0.1730 0.018 Uiso 1 1 calc R . .
C50 C 1.21341(18) 0.34186(16) 0.19539(6) 0.0173(5) Uani 1 1 d . . .
C51 C 1.32517(19) 0.35630(19) 0.20967(7) 0.0240(5) Uani 1 1 d . . .
H51 H 1.3518 0.4215 0.2153 0.029 Uiso 1 1 calc R . .
C52 C 1.3602(2) 0.1816(2) 0.20865(8) 0.0362(7) Uani 1 1 d . . .
H52 H 1.4103 0.1273 0.2124 0.043 Uiso 1 1 calc R . .
C53 C 1.1774(2) 0.24537(18) 0.18903(8) 0.0297(6) Uani 1 1 d . . .
H53 H 1.1015 0.2334 0.1797 0.036 Uiso 1 1 calc R . .
C54 C 0.82952(18) 0.49223(16) 0.18396(6) 0.0170(4) Uani 1 1 d . . .
C55 C 0.77360(19) 0.40463(17) 0.17295(7) 0.0199(5) Uani 1 1 d . . .
H55 H 0.8151 0.3495 0.1645 0.024 Uiso 1 1 calc R . .
C56 C 0.65882(19) 0.39625(18) 0.17407(7) 0.0242(5) Uani 1 1 d . . .
H56 H 0.6223 0.3356 0.1668 0.029 Uiso 1 1 calc R . .
C57 C 0.65102(19) 0.56355(18) 0.19707(8) 0.0253(5) Uani 1 1 d . . .
H57 H 0.6088 0.6185 0.2053 0.030 Uiso 1 1 calc R . .
C58 C 0.76623(19) 0.57141(17) 0.19650(7) 0.0206(5) Uani 1 1 d . . .
H58 H 0.8025 0.6315 0.2048 0.025 Uiso 1 1 calc R . .
C59 C 1.22129(18) 0.75255(16) 0.19487(7) 0.0177(5) Uani 1 1 d . . .
C60 C 1.2721(2) 0.85383(17) 0.18613(8) 0.0251(5) Uani 1 1 d . . .
H60A H 1.2182 0.8926 0.1687 0.038 Uiso 1 1 calc R . .
H60B H 1.3406 0.8445 0.1723 0.038 Uiso 1 1 calc R . .
H60C H 1.2901 0.8891 0.2118 0.038 Uiso 1 1 calc R . .
C61 C 1.31227(19) 0.68974(18) 0.21848(7) 0.0236(5) Uani 1 1 d . . .
H61A H 1.3709 0.6735 0.2006 0.035 Uiso 1 1 calc R . .
H61B H 1.2789 0.6285 0.2278 0.035 Uiso 1 1 calc R . .
H61C H 1.3449 0.7273 0.2420 0.035 Uiso 1 1 calc R . .
C62 C 1.13135(19) 0.77090(18) 0.22470(7) 0.0221(5) Uani 1 1 d . . .
H62A H 1.1665 0.7990 0.2501 0.033 Uiso 1 1 calc R . .
H62B H 1.0950 0.7081 0.2306 0.033 Uiso 1 1 calc R . .
H62C H 1.0753 0.8173 0.2125 0.033 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C64 C52 1.375(4) . ?
C64 C53 1.385(4) . ?
C64 H64 0.9500 . ?
C65 C52 1.375(4) . ?
C65 C51 1.390(3) . ?
C65 H65 0.9500 . ?
C67 C23 1.375(4) . ?
C67 C22 1.384(3) . ?
C67 H67 0.9500 . ?
C66 C38 1.379(4) . ?
C66 C34 1.398(3) . ?
C66 H66 0.9500 . ?
C63 C57 1.377(4) . ?
C63 C56 1.380(4) . ?
C63 H63 0.9500 . ?
Cr1 O1 1.8474(14) . ?
Cr1 O2 1.8853(14) . ?
Cr1 O3 1.9892(15) . ?
O2 C1 1.399(2) . ?
C1 C10 1.560(3) . ?
C1 C6 1.593(3) . ?
C1 C2 1.609(3) . ?
C2 C5 1.538(3) . ?
C2 C3 1.539(3) . ?
C2 C4 1.540(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C9 1.533(3) . ?
C6 C8 1.536(3) . ?
C6 C7 1.539(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.385(3) . ?
C10 C26 1.404(3) . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C12 C19 1.388(3) . ?
C12 C13 1.483(3) . ?
C13 C18 1.388(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C26 1.398(3) . ?
C20 C21 1.495(3) . ?
C21 C22 1.393(3) . ?
C21 C25 1.398(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O3 C27 1.254(3) . ?
C27 C28 1.473(3) . ?
C27 C34 1.477(3) . ?
C28 C33 1.395(3) . ?
C28 C29 1.397(3) . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.400(3) . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O1 C39 1.390(2) . ?
C39 C44 1.555(3) . ?
C39 C59 1.602(3) . ?
C39 C40 1.613(3) . ?
C40 C43 1.539(3) . ?
C40 C42 1.539(3) . ?
C40 C41 1.543(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.394(3) . ?
C44 C49 1.394(3) . ?
C45 C46 1.402(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(3) . ?
C46 C54 1.486(3) . ?
C47 C48 1.397(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(3) . ?
C48 C50 1.485(3) . ?
C49 H49 0.9500 . ?
C50 C53 1.383(3) . ?
C50 C51 1.396(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.393(3) . ?
C54 C58 1.394(3) . ?
C55 C56 1.384(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.387(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.535(3) . ?
C59 C62 1.539(3) . ?
C59 C61 1.540(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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
C52 C64 C53 120.1(3) . . ?
C52 C64 H64 119.9 . . ?
C53 C64 H64 119.9 . . ?
C52 C65 C51 120.2(2) . . ?
C52 C65 H65 119.9 . . ?
C51 C65 H65 119.9 . . ?
C23 C67 C22 120.6(2) . . ?
C23 C67 H67 119.7 . . ?
C22 C67 H67 119.7 . . ?
C38 C66 C34 120.0(2) . . ?
C38 C66 H66 120.0 . . ?
C34 C66 H66 120.0 . . ?
C57 C63 C56 120.0(2) . . ?
C57 C63 H63 120.0 . . ?
C56 C63 H63 120.0 . . ?
O1 Cr1 O2 140.29(7) . . ?
O1 Cr1 O3 112.40(6) . . ?
O2 Cr1 O3 106.74(6) . . ?
C1 O2 Cr1 147.36(13) . . ?
O2 C1 C10 108.32(16) . . ?
O2 C1 C6 108.27(16) . . ?
C10 C1 C6 110.08(17) . . ?
O2 C1 C2 103.85(16) . . ?
C10 C1 C2 108.38(16) . . ?
C6 C1 C2 117.48(17) . . ?
C5 C2 C3 107.73(19) . . ?
C5 C2 C4 107.00(19) . . ?
C3 C2 C4 105.14(19) . . ?
C5 C2 C1 116.44(18) . . ?
C3 C2 C1 108.44(18) . . ?
C4 C2 C1 111.45(18) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C6 C8 107.96(19) . . ?
C9 C6 C7 106.82(19) . . ?
C8 C6 C7 105.03(19) . . ?
C9 C6 C1 112.98(19) . . ?
C8 C6 C1 115.95(18) . . ?
C7 C6 C1 107.42(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C26 116.87(19) . . ?
C11 C10 C1 118.49(18) . . ?
C26 C10 C1 124.46(18) . . ?
C10 C11 C12 122.2(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C19 C12 C11 119.2(2) . . ?
C19 C12 C13 121.08(19) . . ?
C11 C12 C13 119.69(19) . . ?
C18 C13 C14 118.7(2) . . ?
C18 C13 C12 119.8(2) . . ?
C14 C13 C12 121.5(2) . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.7(2) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C12 C19 C20 120.7(2) . . ?
C12 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C26 118.4(2) . . ?
C19 C20 C21 120.42(19) . . ?
C26 C20 C21 121.21(19) . . ?
C22 C21 C25 117.2(2) . . ?
C22 C21 C20 121.1(2) . . ?
C25 C21 C20 121.7(2) . . ?
C67 C22 C21 121.5(2) . . ?
C67 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C67 C23 C24 119.3(2) . . ?
C67 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C21 121.3(2) . . ?
C24 C25 H25 119.4 . . ?
C21 C25 H25 119.4 . . ?
C20 C26 C10 122.5(2) . . ?
C20 C26 H26 118.7 . . ?
C10 C26 H26 118.7 . . ?
C27 O3 Cr1 134.83(15) . . ?
O3 C27 C28 118.2(2) . . ?
O3 C27 C34 120.37(19) . . ?
C28 C27 C34 121.42(19) . . ?
C33 C28 C29 119.6(2) . . ?
C33 C28 C27 120.9(2) . . ?
C29 C28 C27 119.4(2) . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.5(2) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 120.9(2) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 119.6(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C28 120.3(2) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
C66 C34 C35 119.3(2) . . ?
C66 C34 C27 121.9(2) . . ?
C35 C34 C27 118.8(2) . . ?
C36 C35 C34 119.9(2) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 119.9(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C66 C38 C37 120.5(2) . . ?
C66 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C39 O1 Cr1 162.26(13) . . ?
O1 C39 C44 108.77(16) . . ?
O1 C39 C59 105.27(16) . . ?
C44 C39 C59 107.56(16) . . ?
O1 C39 C40 106.34(16) . . ?
C44 C39 C40 110.02(16) . . ?
C59 C39 C40 118.49(17) . . ?
C43 C40 C42 107.82(18) . . ?
C43 C40 C41 106.43(18) . . ?
C42 C40 C41 105.57(17) . . ?
C43 C40 C39 108.27(17) . . ?
C42 C40 C39 116.94(18) . . ?
C41 C40 C39 111.28(17) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 116.64(19) . . ?
C45 C44 C39 119.84(18) . . ?
C49 C44 C39 123.51(18) . . ?
C44 C45 C46 122.29(19) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C47 C46 C45 118.99(19) . . ?
C47 C46 C54 120.99(19) . . ?
C45 C46 C54 120.01(19) . . ?
C46 C47 C48 120.50(19) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C48 C47 118.54(19) . . ?
C49 C48 C50 120.15(19) . . ?
C47 C48 C50 121.31(19) . . ?
C48 C49 C44 123.01(19) . . ?
C48 C49 H49 118.5 . . ?
C44 C49 H49 118.5 . . ?
C53 C50 C51 117.4(2) . . ?
C53 C50 C48 121.9(2) . . ?
C51 C50 C48 120.6(2) . . ?
C65 C51 C50 121.0(2) . . ?
C65 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C64 C52 C65 119.6(2) . . ?
C64 C52 H52 120.2 . . ?
C65 C52 H52 120.2 . . ?
C50 C53 C64 121.6(2) . . ?
C50 C53 H53 119.2 . . ?
C64 C53 H53 119.2 . . ?
C55 C54 C58 117.8(2) . . ?
C55 C54 C46 120.4(2) . . ?
C58 C54 C46 121.8(2) . . ?
C56 C55 C54 121.4(2) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C63 C56 C55 119.8(2) . . ?
C63 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C63 C57 C58 120.2(2) . . ?
C63 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C54 120.8(2) . . ?
C57 C58 H58 119.6 . . ?
C54 C58 H58 119.6 . . ?
C60 C59 C62 106.67(19) . . ?
C60 C59 C61 108.08(18) . . ?
C62 C59 C61 105.68(18) . . ?
C60 C59 C39 111.88(18) . . ?
C62 C59 C39 107.64(17) . . ?
C61 C59 C39 116.29(18) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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
O1 Cr1 O2 C1 75.4(3) . . . . ?
O3 Cr1 O2 C1 -114.5(2) . . . . ?
Cr1 O2 C1 C10 95.2(3) . . . . ?
Cr1 O2 C1 C6 -24.2(3) . . . . ?
Cr1 O2 C1 C2 -149.7(2) . . . . ?
O2 C1 C2 C5 163.50(18) . . . . ?
C10 C1 C2 C5 -81.5(2) . . . . ?
C6 C1 C2 C5 44.0(3) . . . . ?
O2 C1 C2 C3 -74.9(2) . . . . ?
C10 C1 C2 C3 40.1(2) . . . . ?
C6 C1 C2 C3 165.64(18) . . . . ?
O2 C1 C2 C4 40.4(2) . . . . ?
C10 C1 C2 C4 155.42(19) . . . . ?
C6 C1 C2 C4 -79.1(2) . . . . ?
O2 C1 C6 C9 -67.1(2) . . . . ?
C10 C1 C6 C9 174.65(18) . . . . ?
C2 C1 C6 C9 50.0(2) . . . . ?
O2 C1 C6 C8 167.50(18) . . . . ?
C10 C1 C6 C8 49.3(2) . . . . ?
C2 C1 C6 C8 -75.4(2) . . . . ?
O2 C1 C6 C7 50.4(2) . . . . ?
C10 C1 C6 C7 -67.8(2) . . . . ?
C2 C1 C6 C7 167.55(18) . . . . ?
O2 C1 C10 C11 -3.0(3) . . . . ?
C6 C1 C10 C11 115.2(2) . . . . ?
C2 C1 C10 C11 -115.0(2) . . . . ?
O2 C1 C10 C26 171.96(19) . . . . ?
C6 C1 C10 C26 -69.8(2) . . . . ?
C2 C1 C10 C26 59.9(3) . . . . ?
C26 C10 C11 C12 -2.3(3) . . . . ?
C1 C10 C11 C12 172.97(19) . . . . ?
C10 C11 C12 C19 -0.6(3) . . . . ?
C10 C11 C12 C13 179.15(19) . . . . ?
C19 C12 C13 C18 134.7(2) . . . . ?
C11 C12 C13 C18 -45.0(3) . . . . ?
C19 C12 C13 C14 -44.6(3) . . . . ?
C11 C12 C13 C14 135.7(2) . . . . ?
C18 C13 C14 C15 -0.2(3) . . . . ?
C12 C13 C14 C15 179.1(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C13 -1.3(4) . . . . ?
C14 C13 C18 C17 1.0(4) . . . . ?
C12 C13 C18 C17 -178.3(2) . . . . ?
C11 C12 C19 C20 3.0(3) . . . . ?
C13 C12 C19 C20 -176.7(2) . . . . ?
C12 C19 C20 C26 -2.3(3) . . . . ?
C12 C19 C20 C21 177.11(19) . . . . ?
C19 C20 C21 C22 -20.2(3) . . . . ?
C26 C20 C21 C22 159.2(2) . . . . ?
C19 C20 C21 C25 159.1(2) . . . . ?
C26 C20 C21 C25 -21.5(3) . . . . ?
C23 C67 C22 C21 1.8(4) . . . . ?
C25 C21 C22 C67 -0.2(3) . . . . ?
C20 C21 C22 C67 179.1(2) . . . . ?
C22 C67 C23 C24 -1.9(4) . . . . ?
C67 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C21 1.3(4) . . . . ?
C22 C21 C25 C24 -1.3(3) . . . . ?
C20 C21 C25 C24 179.4(2) . . . . ?
C19 C20 C26 C10 -0.7(3) . . . . ?
C21 C20 C26 C10 179.85(19) . . . . ?
C11 C10 C26 C20 3.0(3) . . . . ?
C1 C10 C26 C20 -172.01(19) . . . . ?
O1 Cr1 O3 C27 84.3(2) . . . . ?
O2 Cr1 O3 C27 -88.9(2) . . . . ?
Cr1 O3 C27 C28 -160.97(15) . . . . ?
Cr1 O3 C27 C34 18.2(3) . . . . ?
O3 C27 C28 C33 -151.9(2) . . . . ?
C34 C27 C28 C33 28.9(3) . . . . ?
O3 C27 C28 C29 25.7(3) . . . . ?
C34 C27 C28 C29 -153.5(2) . . . . ?
C33 C28 C29 C30 -1.4(3) . . . . ?
C27 C28 C29 C30 -179.0(2) . . . . ?
C28 C29 C30 C31 0.9(3) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C30 C31 C32 C33 -1.2(4) . . . . ?
C31 C32 C33 C28 0.6(4) . . . . ?
C29 C28 C33 C32 0.6(4) . . . . ?
C27 C28 C33 C32 178.2(2) . . . . ?
C38 C66 C34 C35 0.0(3) . . . . ?
C38 C66 C34 C27 177.1(2) . . . . ?
O3 C27 C34 C66 -144.6(2) . . . . ?
C28 C27 C34 C66 34.6(3) . . . . ?
O3 C27 C34 C35 32.6(3) . . . . ?
C28 C27 C34 C35 -148.2(2) . . . . ?
C66 C34 C35 C36 -0.6(3) . . . . ?
C27 C34 C35 C36 -177.8(2) . . . . ?
C34 C35 C36 C37 0.8(4) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C34 C66 C38 C37 0.5(4) . . . . ?
C36 C37 C38 C66 -0.2(4) . . . . ?
O2 Cr1 O1 C39 139.9(4) . . . . ?
O3 Cr1 O1 C39 -29.8(5) . . . . ?
Cr1 O1 C39 C44 -67.5(5) . . . . ?
Cr1 O1 C39 C59 177.4(4) . . . . ?
Cr1 O1 C39 C40 50.9(5) . . . . ?
O1 C39 C40 C43 -77.1(2) . . . . ?
C44 C39 C40 C43 40.5(2) . . . . ?
C59 C39 C40 C43 164.79(17) . . . . ?
O1 C39 C40 C42 160.95(17) . . . . ?
C44 C39 C40 C42 -81.4(2) . . . . ?
C59 C39 C40 C42 42.8(3) . . . . ?
O1 C39 C40 C41 39.5(2) . . . . ?
C44 C39 C40 C41 157.16(17) . . . . ?
C59 C39 C40 C41 -78.6(2) . . . . ?
O1 C39 C44 C45 -8.3(3) . . . . ?
C59 C39 C44 C45 105.3(2) . . . . ?
C40 C39 C44 C45 -124.4(2) . . . . ?
O1 C39 C44 C49 171.91(18) . . . . ?
C59 C39 C44 C49 -74.6(2) . . . . ?
C40 C39 C44 C49 55.8(3) . . . . ?
C49 C44 C45 C46 1.2(3) . . . . ?
C39 C44 C45 C46 -178.60(19) . . . . ?
C44 C45 C46 C47 -0.3(3) . . . . ?
C44 C45 C46 C54 -179.71(19) . . . . ?
C45 C46 C47 C48 -0.9(3) . . . . ?
C54 C46 C47 C48 178.59(19) . . . . ?
C46 C47 C48 C49 0.9(3) . . . . ?
C46 C47 C48 C50 -178.69(19) . . . . ?
C47 C48 C49 C44 0.1(3) . . . . ?
C50 C48 C49 C44 179.73(19) . . . . ?
C45 C44 C49 C48 -1.1(3) . . . . ?
C39 C44 C49 C48 178.67(19) . . . . ?
C49 C48 C50 C53 -150.2(2) . . . . ?
C47 C48 C50 C53 29.4(3) . . . . ?
C49 C48 C50 C51 28.9(3) . . . . ?
C47 C48 C50 C51 -151.4(2) . . . . ?
C52 C65 C51 C50 -1.3(4) . . . . ?
C53 C50 C51 C65 2.2(3) . . . . ?
C48 C50 C51 C65 -177.0(2) . . . . ?
C53 C64 C52 C65 2.5(4) . . . . ?
C51 C65 C52 C64 -1.1(4) . . . . ?
C51 C50 C53 C64 -0.8(4) . . . . ?
C48 C50 C53 C64 178.4(2) . . . . ?
C52 C64 C53 C50 -1.5(4) . . . . ?
C47 C46 C54 C55 -35.5(3) . . . . ?
C45 C46 C54 C55 143.9(2) . . . . ?
C47 C46 C54 C58 145.7(2) . . . . ?
C45 C46 C54 C58 -34.9(3) . . . . ?
C58 C54 C55 C56 0.5(3) . . . . ?
C46 C54 C55 C56 -178.4(2) . . . . ?
C57 C63 C56 C55 -1.2(4) . . . . ?
C54 C55 C56 C63 0.9(4) . . . . ?
C56 C63 C57 C58 0.3(4) . . . . ?
C63 C57 C58 C54 1.0(4) . . . . ?
C55 C54 C58 C57 -1.4(3) . . . . ?
C46 C54 C58 C57 177.4(2) . . . . ?
O1 C39 C59 C60 -64.7(2) . . . . ?
C44 C39 C59 C60 179.43(18) . . . . ?
C40 C39 C59 C60 54.0(2) . . . . ?
O1 C39 C59 C62 52.2(2) . . . . ?
C44 C39 C59 C62 -63.7(2) . . . . ?
C40 C39 C59 C62 170.85(17) . . . . ?
O1 C39 C59 C61 170.44(18) . . . . ?
C44 C39 C59 C61 54.6(2) . . . . ?
C40 C39 C59 C61 -70.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.85
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.056
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_8
_database_code_depnum_ccdc_archive 'CCDC 1446674'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 8'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H98 Cr O12'
_chemical_formula_weight         1231.52

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8974(15)
_cell_length_b                   16.8586(18)
_cell_length_c                   28.648(4)
_cell_angle_alpha                78.612(6)
_cell_angle_beta                 85.689(6)
_cell_angle_gamma                76.473(5)
_cell_volume                     6394.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15428
_cell_measurement_theta_min      0.73
_cell_measurement_theta_max      22.50

_exptl_crystal_description       needles
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2648
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9530
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            160125
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.73
_diffrn_reflns_theta_max         22.50
_reflns_number_total             16399
_reflns_number_gt                10855
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0920P)²+163.1876P] where P=(Fo²+2Fc²)/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         16399
_refine_ls_number_parameters     1466
_refine_ls_number_restraints     1443
_refine_ls_R_factor_all          0.2060
_refine_ls_R_factor_gt           0.1550
_refine_ls_wR_factor_ref         0.4095
_refine_ls_wR_factor_gt          0.3732
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.043
_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
O70 O 0.114(3) 0.747(3) 1.0232(16) 0.161(13) Uiso 0.550(9) 1 d PU A 3
C35S C 0.213(3) 0.647(3) 0.9851(15) 0.087(10) Uiso 0.550(9) 1 d PU A 4
H35A H 0.2492 0.6045 0.9669 0.104 Uiso 0.550(9) 1 calc PR A 4
H35B H 0.2603 0.6765 0.9946 0.104 Uiso 0.550(9) 1 calc PR A 4
C33S C 0.159(3) 0.612(3) 1.0257(16) 0.105(12) Uiso 0.550(9) 1 d PU A 4
H33A H 0.2041 0.5772 1.0510 0.126 Uiso 0.550(9) 1 calc PR A 4
H33B H 0.1157 0.5785 1.0169 0.126 Uiso 0.550(9) 1 calc PR A 4
C34S C 0.196(3) 0.664(3) 1.0210(15) 0.094(10) Uiso 0.550(9) 1 d PU A 3
H34A H 0.1718 0.6119 1.0323 0.112 Uiso 0.550(9) 1 calc PR A 3
H34B H 0.2598 0.6609 1.0347 0.112 Uiso 0.550(9) 1 calc PR A 3
Cr1 Cr 0.07561(13) -0.03782(11) 0.75525(7) 0.0230(5) Uani 1 1 d U . .
C11 C 0.1884(16) 0.4307(14) 0.4659(8) 0.087(7) Uani 0.60 1 d PGU B 1
H11 H 0.1351 0.4162 0.4531 0.104 Uiso 0.60 1 calc PR B 1
C12 C 0.2260(19) 0.4975(12) 0.4418(7) 0.092(8) Uani 0.60 1 d PGU B 1
H12 H 0.1985 0.5286 0.4126 0.110 Uiso 0.60 1 calc PR B 1
C15 C 0.304(2) 0.5188(12) 0.4604(8) 0.096(9) Uani 0.60 1 d PGU B 1
H15 H 0.3298 0.5644 0.4439 0.116 Uiso 0.60 1 calc PR B 1
C13 C 0.3444(18) 0.4732(14) 0.5031(9) 0.105(8) Uani 0.60 1 d PGU B 1
H13 H 0.3977 0.4878 0.5158 0.127 Uiso 0.60 1 calc PR B 1
C14 C 0.3067(18) 0.4065(13) 0.5272(7) 0.090(7) Uani 0.60 1 d PGU B 1
H14 H 0.3343 0.3753 0.5564 0.108 Uiso 0.60 1 calc PR B 1
C116 C 0.2287(18) 0.3852(12) 0.5086(8) 0.075(7) Uani 0.60 1 d PGU B 1
C97 C 0.234(4) 0.529(3) 0.4584(17) 0.075(9) Uani 0.40 1 d PU B 2
H97 H 0.1939 0.5828 0.4485 0.090 Uiso 0.40 1 calc PR B 2
C88 C 0.363(4) 0.362(2) 0.4848(14) 0.071(8) Uani 0.40 1 d PU B 2
H88 H 0.4029 0.3078 0.4930 0.085 Uiso 0.40 1 calc PR B 2
C89 C 0.407(4) 0.428(2) 0.4603(15) 0.082(9) Uani 0.40 1 d PU B 2
H89 H 0.4763 0.4189 0.4546 0.098 Uiso 0.40 1 calc PR B 2
C96 C 0.199(4) 0.462(2) 0.4863(14) 0.057(7) Uani 0.40 1 d PU B 2
H96 H 0.1330 0.4731 0.4987 0.069 Uiso 0.40 1 calc PR B 2
C99 C 0.349(4) 0.500(3) 0.4459(18) 0.077(9) Uani 0.40 1 d PU B 2
H99 H 0.3792 0.5406 0.4259 0.093 Uiso 0.40 1 calc PR B 2
C505 C 0.254(4) 0.378(3) 0.4977(17) 0.063(7) Uani 0.40 1 d PU B 2
C5 C -0.0252(10) 0.3007(8) 0.6809(5) 0.046(3) Uani 1 1 d U . .
H5A H -0.0021 0.2995 0.6474 0.055 Uiso 1 1 calc R . .
H5B H 0.0326 0.2970 0.7001 0.055 Uiso 1 1 calc R . .
C1 C 0.1821(9) -0.2110(7) 0.8275(5) 0.035(3) Uani 1 1 d U . .
H1A H 0.1267 -0.2171 0.8508 0.041 Uiso 1 1 calc R . .
H1B H 0.2226 -0.1776 0.8386 0.041 Uiso 1 1 calc R . .
C4 C 0.1664(10) -0.2319(7) 0.7487(5) 0.038(3) Uani 1 1 d U . .
H4A H 0.2198 -0.2208 0.7252 0.046 Uiso 1 1 calc R . .
H4B H 0.1065 -0.2302 0.7316 0.046 Uiso 1 1 calc R . .
O2 O -0.0720(6) 0.2328(5) 0.6992(3) 0.0341(19) Uani 1 1 d U . .
Cr2 Cr 0.00309(13) 0.10066(11) 0.72631(7) 0.0251(5) Uani 1 1 d U . .
O1 O 0.1455(5) -0.1726(4) 0.7808(3) 0.0266(17) Uani 1 1 d U . .
C22 C 0.2779(10) 0.2130(9) 0.6700(5) 0.043(3) Uani 1 1 d U . .
H22A H 0.2763 0.2629 0.6456 0.065 Uiso 1 1 calc R . .
H22B H 0.3024 0.2208 0.6996 0.065 Uiso 1 1 calc R . .
H22C H 0.2110 0.2028 0.6758 0.065 Uiso 1 1 calc R . .
O11 O 0.2480(6) 0.0404(5) 0.6399(3) 0.0335(18) Uani 1 1 d U . .
O14 O -0.1193(6) -0.0379(5) 0.6549(3) 0.037(2) Uani 1 1 d U . .
O7 O 0.0855(5) 0.1301(4) 0.7728(3) 0.0236(16) Uani 1 1 d U . .
O5 O -0.1766(5) 0.0206(5) 0.8381(3) 0.0251(17) Uani 1 1 d U . .
O10 O 0.1141(5) 0.1082(5) 0.6766(3) 0.0279(17) Uani 1 1 d U . .
C21 C 0.3730(11) 0.0675(9) 0.6986(5) 0.052(4) Uani 1 1 d U . .
H21A H 0.4141 0.0846 0.7194 0.078 Uiso 1 1 calc R . .
H21B H 0.4090 0.0157 0.6890 0.078 Uiso 1 1 calc R . .
H21C H 0.3115 0.0589 0.7158 0.078 Uiso 1 1 calc R . .
O13 O -0.0757(5) 0.0594(5) 0.6832(3) 0.0284(17) Uani 1 1 d U . .
O3 O -0.0364(5) -0.0375(4) 0.8049(2) 0.0187(15) Uani 1 1 d U . .
C68 C -0.0804(9) -0.2293(8) 0.8224(4) 0.033(3) Uani 1 1 d U . .
H68 H -0.0419 -0.1921 0.8060 0.039 Uiso 1 1 calc R . .
O8 O 0.1808(5) 0.0995(5) 0.8344(3) 0.0248(17) Uani 1 1 d U . .
O9 O 0.1817(5) -0.0273(5) 0.7023(3) 0.0282(17) Uani 1 1 d U . .
O6 O 0.1491(5) -0.0035(4) 0.8017(3) 0.0227(16) Uani 1 1 d U . .
O12 O -0.0012(5) -0.0731(5) 0.7096(3) 0.0264(17) Uani 1 1 d U . .
O4 O -0.1078(5) 0.0944(4) 0.7745(3) 0.0211(16) Uani 1 1 d U . .
C105 C 0.4522(8) -0.1444(7) 0.7959(4) 0.025(2) Uani 1 1 d U . .
C502 C -0.4103(9) 0.2950(7) 0.8140(4) 0.032(3) Uani 1 1 d U . .
C119 C 0.1360(8) 0.0718(7) 0.8029(4) 0.019(2) Uiso 1 1 d U . .
C92 C -0.2839(8) 0.0627(7) 0.8359(4) 0.024(2) Uani 1 1 d U . .
C65 C -0.1058(8) -0.2000(8) 0.7146(5) 0.034(3) Uani 1 1 d U . .
H65 H -0.1384 -0.1509 0.7259 0.041 Uiso 1 1 calc R . .
C503 C -0.2385(8) 0.2840(7) 0.8275(4) 0.027(2) Uani 1 1 d U . .
C102 C 0.1134(9) 0.0388(8) 0.9134(5) 0.035(3) Uani 1 1 d U . .
C104 C 0.4140(8) -0.1152(7) 0.8408(4) 0.028(2) Uani 1 1 d U . .
C118 C -0.0611(9) -0.0182(8) 0.6836(4) 0.029(2) Uani 1 1 d U . .
C84 C -0.0965(10) -0.1110(8) 0.6303(5) 0.042(2) Uani 1 1 d U . .
C93 C -0.3158(8) 0.0262(7) 0.8894(4) 0.027(2) Uani 1 1 d U . .
C41 C -0.2480(8) 0.0458(7) 0.9231(4) 0.026(2) Uani 1 1 d U . .
H41A H -0.2745 0.0352 0.9559 0.039 Uiso 1 1 calc R . .
H41B H -0.2445 0.1042 0.9142 0.039 Uiso 1 1 calc R . .
H41C H -0.1815 0.0104 0.9210 0.039 Uiso 1 1 calc R . .
C94 C -0.3264(8) 0.0340(7) 0.7923(4) 0.029(2) Uani 1 1 d U . .
C44 C -0.2686(8) -0.0493(8) 0.7833(5) 0.033(3) Uani 1 1 d U . .
H44A H -0.2967 -0.0636 0.7565 0.050 Uiso 1 1 calc R . .
H44B H -0.2721 -0.0916 0.8118 0.050 Uiso 1 1 calc R . .
H44C H -0.1993 -0.0469 0.7756 0.050 Uiso 1 1 calc R . .
C29 C -0.2228(8) 0.1961(7) 0.8346(4) 0.025(2) Uani 1 1 d U . .
H29 H -0.1590 0.1627 0.8427 0.030 Uiso 1 1 calc R . .
C600 C -0.1084(8) 0.0285(7) 0.8036(4) 0.022(3) Uiso 1 1 d U . .
C43 C -0.4348(8) 0.0266(7) 0.8001(4) 0.026(3) Uani 1 1 d U . .
H43A H -0.4765 0.0801 0.8049 0.039 Uiso 1 1 calc R . .
H43B H -0.4406 -0.0159 0.8283 0.039 Uiso 1 1 calc R . .
H43C H -0.4563 0.0108 0.7721 0.039 Uiso 1 1 calc R . .
C98 C -0.1546(9) 0.3251(8) 0.8271(5) 0.033(3) Uani 1 1 d U . .
C109 C 0.2966(10) 0.1064(9) 0.6138(5) 0.043(2) Uani 1 1 d U B .
C117 C 0.1770(9) 0.0423(7) 0.6745(4) 0.029(3) Uani 1 1 d U . .
C106 C 0.4042(9) -0.1402(7) 0.9275(4) 0.029(2) Uani 1 1 d U . .
C49 C 0.3901(9) -0.1372(7) 0.7594(4) 0.031(3) Uani 1 1 d U . .
H49 H 0.3224 -0.1101 0.7621 0.037 Uiso 1 1 calc R . .
C50 C 0.4256(10) -0.1692(8) 0.7181(5) 0.040(3) Uani 1 1 d U . .
H50 H 0.3813 -0.1654 0.6937 0.048 Uiso 1 1 calc R . .
C46 C 0.3270(8) -0.0713(7) 0.9251(4) 0.027(2) Uani 1 1 d U . .
H46 H 0.2957 -0.0576 0.9540 0.032 Uiso 1 1 calc R . .
C47 C 0.3393(8) -0.0431(7) 0.8405(4) 0.026(2) Uani 1 1 d U . .
H47 H 0.3197 -0.0082 0.8109 0.031 Uiso 1 1 calc R . .
C87 C -0.0740(9) -0.1946(8) 0.6668(5) 0.039(3) Uani 1 1 d U . .
C39 C -0.0627(9) 0.2935(8) 0.8079(4) 0.034(3) Uani 1 1 d U . .
H39 H -0.0534 0.2437 0.7957 0.041 Uiso 1 1 calc R . .
C504 C -0.5126(9) 0.3450(8) 0.8034(5) 0.037(3) Uani 1 1 d U . .
C40 C -0.3043(8) -0.0673(7) 0.8996(4) 0.026(3) Uani 1 1 d U . .
H40A H -0.2374 -0.0941 0.8899 0.039 Uiso 1 1 calc R . .
H40B H -0.3530 -0.0819 0.8817 0.039 Uiso 1 1 calc R . .
H40C H -0.3153 -0.0863 0.9337 0.039 Uiso 1 1 calc R . .
C28 C -0.3334(8) 0.3312(7) 0.8169(4) 0.029(3) Uani 1 1 d U . .
H28 H -0.3447 0.3901 0.8115 0.034 Uiso 1 1 calc R . .
C63 C 0.0176(8) 0.1016(8) 0.8942(5) 0.034(3) Uani 1 1 d U . .
H63A H 0.0037 0.0918 0.8630 0.050 Uiso 1 1 calc R . .
H63B H 0.0268 0.1583 0.8909 0.050 Uiso 1 1 calc R . .
H63C H -0.0380 0.0942 0.9164 0.050 Uiso 1 1 calc R . .
C60 C 0.3173(9) 0.1046(8) 0.9417(4) 0.032(3) Uani 1 1 d U . .
H60A H 0.3716 0.0566 0.9389 0.048 Uiso 1 1 calc R . .
H60B H 0.2738 0.0898 0.9690 0.048 Uiso 1 1 calc R . .
H60C H 0.3446 0.1509 0.9465 0.048 Uiso 1 1 calc R . .
C2 C 0.2440(12) -0.2945(9) 0.8216(6) 0.056(4) Uani 1 1 d U . .
H2A H 0.3139 -0.2918 0.8137 0.067 Uiso 1 1 calc R . .
H2B H 0.2412 -0.3364 0.8509 0.067 Uiso 1 1 calc R . .
C100 C 0.2578(8) 0.1304(7) 0.8960(5) 0.031(2) Uani 1 1 d U . .
C62 C 0.1150(10) 0.0439(10) 0.9672(5) 0.045(3) Uani 1 1 d U . .
H62A H 0.0526 0.0346 0.9831 0.068 Uiso 1 1 calc R . .
H62B H 0.1230 0.0990 0.9700 0.068 Uiso 1 1 calc R . .
H62C H 0.1703 0.0014 0.9823 0.068 Uiso 1 1 calc R . .
C103 C 0.2930(8) -0.0214(7) 0.8826(4) 0.026(2) Uani 1 1 d U . .
C107 C 0.4420(10) -0.1929(7) 0.9729(5) 0.037(3) Uani 1 1 d U . .
C53 C 0.5521(9) -0.1830(8) 0.7900(5) 0.039(3) Uani 1 1 d U . .
H53 H 0.5967 -0.1878 0.8145 0.046 Uiso 1 1 calc R . .
C64 C 0.0992(9) -0.0467(8) 0.9123(5) 0.037(3) Uani 1 1 d U . .
H64A H 0.1481 -0.0883 0.9324 0.055 Uiso 1 1 calc R . .
H64B H 0.1079 -0.0564 0.8795 0.055 Uiso 1 1 calc R . .
H64C H 0.0323 -0.0509 0.9243 0.055 Uiso 1 1 calc R . .
C38 C 0.0160(10) 0.3311(8) 0.8058(5) 0.040(3) Uani 1 1 d U . .
H38 H 0.0786 0.3077 0.7927 0.048 Uiso 1 1 calc R . .
C66 C -0.0520(11) -0.3489(9) 0.7292(5) 0.046(3) Uani 1 1 d U . .
H66 H -0.0451 -0.4011 0.7501 0.055 Uiso 1 1 calc R . .
C170 C -0.2989(8) 0.1588(7) 0.8298(4) 0.024(2) Uani 1 1 d U . .
C37 C 0.0011(10) 0.4023(9) 0.8229(6) 0.050(3) Uani 1 1 d U . .
H37 H 0.0547 0.4287 0.8219 0.060 Uiso 1 1 calc R . .
C48 C 0.4471(9) -0.1629(7) 0.8841(4) 0.029(3) Uani 1 1 d U . .
H48 H 0.4989 -0.2112 0.8848 0.034 Uiso 1 1 calc R . .
C91 C -0.1161(9) -0.2800(8) 0.7977(5) 0.039(3) Uani 1 1 d U . .
C59 C 0.3320(8) 0.1530(7) 0.8549(5) 0.031(3) Uani 1 1 d U . .
H59A H 0.3660 0.1930 0.8631 0.047 Uiso 1 1 calc R . .
H59B H 0.2959 0.1777 0.8255 0.047 Uiso 1 1 calc R . .
H59C H 0.3808 0.1027 0.8502 0.047 Uiso 1 1 calc R . .
C500 C -0.0230(11) -0.3458(9) 0.6813(5) 0.047(3) Uani 1 1 d U . .
C27 C -0.3927(8) 0.2086(7) 0.8200(4) 0.027(2) Uani 1 1 d U . .
H27 H -0.4460 0.1834 0.8174 0.033 Uiso 1 1 calc R . .
C42 C -0.4239(8) 0.0655(8) 0.9038(4) 0.030(3) Uani 1 1 d U . .
H42A H -0.4401 0.0377 0.9359 0.045 Uiso 1 1 calc R . .
H42B H -0.4695 0.0588 0.8811 0.045 Uiso 1 1 calc R . .
H42C H -0.4305 0.1247 0.9036 0.045 Uiso 1 1 calc R . .
C83 C 0.0955(10) -0.1428(8) 0.6170(5) 0.043(3) Uani 1 1 d U . .
H83A H 0.1481 -0.1471 0.5923 0.064 Uiso 1 1 calc R . .
H83B H 0.0917 -0.1985 0.6339 0.064 Uiso 1 1 calc R . .
H83C H 0.1101 -0.1107 0.6396 0.064 Uiso 1 1 calc R . .
C35 C -0.1681(10) 0.3986(8) 0.8449(6) 0.046(3) Uani 1 1 d U . .
H35 H -0.2298 0.4218 0.8589 0.055 Uiso 1 1 calc R . .
C115 C -0.0419(11) 0.2417(9) 0.5480(5) 0.053(3) Uani 1 1 d U . .
C501 C -0.0903(9) -0.2769(8) 0.7464(5) 0.039(3) Uani 1 1 d U . .
C45 C -0.3203(9) 0.0953(8) 0.7453(4) 0.036(3) Uani 1 1 d U . .
H45A H -0.2508 0.0955 0.7366 0.054 Uiso 1 1 calc R . .
H45B H -0.3559 0.1512 0.7492 0.054 Uiso 1 1 calc R . .
H45C H -0.3504 0.0784 0.7201 0.054 Uiso 1 1 calc R . .
C24 C 0.4406(12) -0.0224(10) 0.6048(6) 0.066(4) Uani 1 1 d U . .
H24A H 0.4898 -0.0021 0.6191 0.100 Uiso 1 1 calc R . .
H24B H 0.4740 -0.0581 0.5826 0.100 Uiso 1 1 calc R . .
H24C H 0.4056 -0.0543 0.6299 0.100 Uiso 1 1 calc R . .
C30 C -0.5812(10) 0.3193(9) 0.7818(7) 0.060(4) Uani 1 1 d U . .
H30 H -0.5628 0.2671 0.7719 0.072 Uiso 1 1 calc R . .
C61 C 0.1820(9) 0.2109(8) 0.8994(5) 0.036(3) Uani 1 1 d U . .
H61A H 0.1395 0.2022 0.9279 0.054 Uiso 1 1 calc R . .
H61B H 0.1413 0.2276 0.8711 0.054 Uiso 1 1 calc R . .
H61C H 0.2164 0.2546 0.9013 0.054 Uiso 1 1 calc R . .
C34 C -0.5426(10) 0.4219(8) 0.8179(5) 0.047(3) Uani 1 1 d U . .
H34 H -0.4970 0.4412 0.8334 0.056 Uiso 1 1 calc R . .
C6 C -0.1954(11) 0.3524(9) 0.6729(6) 0.062(4) Uani 1 1 d U . .
H6A H -0.2560 0.3870 0.6851 0.074 Uiso 1 1 calc R . .
H6B H -0.2007 0.3563 0.6382 0.074 Uiso 1 1 calc R . .
C67 C -0.0351(10) -0.2674(8) 0.6497(5) 0.042(3) Uani 1 1 d U . .
H67 H -0.0164 -0.2651 0.6170 0.050 Uiso 1 1 calc R . .
C8 C 0.1258(10) 0.1753(8) 0.5785(4) 0.041(3) Uani 1 1 d U B .
H8 H 0.1003 0.1288 0.5939 0.050 Uiso 1 1 calc R . .
C75 C 0.1158(13) -0.5616(10) 0.6238(6) 0.067(4) Uani 1 1 d U . .
H75 H 0.1479 -0.6088 0.6106 0.080 Uiso 1 1 calc R . .
C85 C -0.0018(11) -0.0999(8) 0.5944(5) 0.045(3) Uani 1 1 d U . .
C33 C -0.6373(10) 0.4705(9) 0.8101(6) 0.058(4) Uani 1 1 d U . .
H33 H -0.6565 0.5226 0.8201 0.069 Uiso 1 1 calc R . .
C3 C 0.1984(13) -0.3143(8) 0.7817(6) 0.060(4) Uani 1 1 d U . .
H3 H 0.1910 -0.3672 0.7776 0.072 Uiso 1 1 calc R . .
C56 C 0.5111(13) -0.2946(9) 1.0575(5) 0.059(4) Uani 1 1 d U . .
H56 H 0.5350 -0.3307 1.0861 0.071 Uiso 1 1 calc R . .
C71 C -0.1904(12) -0.3408(10) 0.8714(6) 0.061(4) Uani 1 1 d U . .
H71 H -0.2248 -0.3810 0.8880 0.074 Uiso 1 1 calc R . .
C69 C -0.1020(10) -0.2337(8) 0.8720(5) 0.043(3) Uani 1 1 d U . .
H69 H -0.0781 -0.1993 0.8888 0.051 Uiso 1 1 calc R . .
C108 C 0.3647(11) 0.0530(9) 0.5774(6) 0.059(3) Uani 1 1 d U . .
C113 C 0.0641(11) 0.2434(8) 0.5502(5) 0.050(3) Uani 1 1 d U . .
C57 C 0.4163(13) -0.2619(9) 1.0542(5) 0.057(4) Uani 1 1 d U . .
H57 H 0.3727 -0.2725 1.0807 0.069 Uiso 1 1 calc R . .
C72 C -0.1718(11) -0.3338(9) 0.8228(6) 0.055(4) Uani 1 1 d U . .
H72 H -0.1980 -0.3669 0.8060 0.066 Uiso 1 1 calc R . .
C82 C -0.0010(13) -0.0077(9) 0.5783(5) 0.058(4) Uani 1 1 d U . .
H82A H 0.0253 0.0121 0.6036 0.088 Uiso 1 1 calc R . .
H82B H -0.0687 0.0243 0.5717 0.088 Uiso 1 1 calc R . .
H82C H 0.0408 -0.0006 0.5494 0.088 Uiso 1 1 calc R . .
C16 C -0.0914(11) 0.2002(9) 0.5856(6) 0.057(3) Uani 1 1 d U . .
H16 H -0.0552 0.1722 0.6132 0.068 Uiso 1 1 calc R . .
C58 C 0.3782(12) -0.2103(8) 1.0109(5) 0.048(3) Uani 1 1 d U . .
H58 H 0.3090 -0.1880 1.0082 0.057 Uiso 1 1 calc R . .
C110 C 0.3475(9) 0.1378(8) 0.6528(5) 0.042(3) Uani 1 1 d U . .
C101 C 0.2118(8) 0.0599(7) 0.8834(4) 0.026(2) Uani 1 1 d U . .
C23A C 0.4487(10) 0.1614(11) 0.6362(6) 0.065(5) Uani 1 1 d U . .
H23A H 0.4422 0.1970 0.6046 0.098 Uiso 1 1 calc R . .
H23B H 0.4997 0.1107 0.6347 0.098 Uiso 1 1 calc R . .
H23C H 0.4675 0.1911 0.6590 0.098 Uiso 1 1 calc R . .
C76 C 0.0521(13) -0.4971(9) 0.5968(6) 0.062(4) Uani 1 1 d U . .
H76 H 0.0401 -0.5006 0.5651 0.074 Uiso 1 1 calc R . .
C17 C -0.1905(11) 0.1969(10) 0.5854(6) 0.061(4) Uani 1 1 d U . .
H17 H -0.2209 0.1657 0.6111 0.073 Uiso 1 1 calc R . .
C9 C 0.1030(13) 0.3078(9) 0.5269(5) 0.054(3) Uani 1 1 d U B .
H9 H 0.0607 0.3525 0.5074 0.065 Uiso 1 1 calc R . .
C52 C 0.5872(11) -0.2140(8) 0.7493(5) 0.047(3) Uani 1 1 d U . .
H52 H 0.6549 -0.2409 0.7463 0.056 Uiso 1 1 calc R . .
C73 C 0.0831(13) -0.4895(10) 0.6882(7) 0.065(4) Uani 1 1 d U . .
H73 H 0.0903 -0.4900 0.7210 0.078 Uiso 1 1 calc R . .
C31 C -0.6753(12) 0.3656(10) 0.7738(8) 0.080(5) Uani 1 1 d U . .
H31 H -0.7200 0.3445 0.7589 0.096 Uiso 1 1 calc R . .
C77 C 0.0051(13) -0.4271(9) 0.6149(6) 0.057(4) Uani 1 1 d U . .
H77 H -0.0396 -0.3832 0.5960 0.069 Uiso 1 1 calc R . .
C74 C 0.1330(12) -0.5581(10) 0.6690(7) 0.067(4) Uani 1 1 d U . .
H74 H 0.1784 -0.6019 0.6875 0.080 Uiso 1 1 calc R . .
C51 C 0.5229(11) -0.2057(8) 0.7129(5) 0.045(3) Uani 1 1 d U . .
H51 H 0.5469 -0.2254 0.6845 0.054 Uiso 1 1 calc R . .
C10 C 0.2588(11) 0.2467(8) 0.5589(5) 0.049(3) Uani 1 1 d U B .
H10 H 0.3254 0.2495 0.5620 0.058 Uiso 1 1 calc R . .
C81 C -0.0059(14) -0.1341(9) 0.5482(5) 0.061(4) Uani 1 1 d U . .
H81A H 0.0501 -0.1239 0.5268 0.092 Uiso 1 1 calc R . .
H81B H -0.0680 -0.1061 0.5322 0.092 Uiso 1 1 calc R . .
H81C H -0.0024 -0.1940 0.5563 0.092 Uiso 1 1 calc R . .
C55 C 0.5810(12) -0.2775(8) 1.0188(5) 0.052(3) Uani 1 1 d U . .
H55 H 0.6501 -0.2997 1.0220 0.062 Uiso 1 1 calc R . .
C112 C 0.1966(14) 0.3120(9) 0.5298(6) 0.061(3) Uani 1 1 d U . .
C54 C 0.5437(11) -0.2283(8) 0.9777(5) 0.047(3) Uani 1 1 d U . .
H54 H 0.5878 -0.2175 0.9514 0.056 Uiso 1 1 calc R . .
C90 C 0.0244(13) -0.4217(9) 0.6618(6) 0.059(4) Uani 1 1 d U . .
C26 C 0.2975(13) 0.0161(10) 0.5509(6) 0.072(4) Uani 1 1 d U . .
H26A H 0.3387 -0.0222 0.5319 0.107 Uiso 1 1 calc R . .
H26B H 0.2543 0.0611 0.5298 0.107 Uiso 1 1 calc R . .
H26C H 0.2569 -0.0138 0.5741 0.107 Uiso 1 1 calc R . .
C111 C 0.2251(11) 0.1766(8) 0.5838(5) 0.044(3) Uani 1 1 d U . .
C70 C -0.1580(11) -0.2880(9) 0.8958(5) 0.051(3) Uani 1 1 d U . .
H70 H -0.1744 -0.2894 0.9287 0.061 Uiso 1 1 calc R . .
C32 C -0.7065(11) 0.4405(9) 0.7866(7) 0.073(5) Uani 1 1 d U . .
H32 H -0.7717 0.4725 0.7804 0.088 Uiso 1 1 calc R . .
C36 C -0.0874(11) 0.4372(10) 0.8414(6) 0.061(4) Uani 1 1 d U . .
H36 H -0.0954 0.4882 0.8522 0.073 Uiso 1 1 calc R . .
C86 C -0.2023(11) -0.0999(11) 0.6097(6) 0.064(4) Uani 1 1 d U . .
C20 C -0.0992(15) 0.2887(11) 0.5087(7) 0.079(5) Uani 1 1 d U . .
H20 H -0.0714 0.3233 0.4837 0.095 Uiso 1 1 calc R . .
C25 C 0.4226(14) 0.1041(10) 0.5390(6) 0.081(5) Uani 1 1 d U . .
H25A H 0.4568 0.1363 0.5544 0.122 Uiso 1 1 calc R . .
H25B H 0.3762 0.1420 0.5161 0.122 Uiso 1 1 calc R . .
H25C H 0.4712 0.0663 0.5224 0.122 Uiso 1 1 calc R . .
C80 C -0.2301(12) -0.0177(11) 0.5737(6) 0.073(4) Uani 1 1 d U . .
H80A H -0.2977 -0.0103 0.5632 0.110 Uiso 1 1 calc R . .
H80B H -0.1840 -0.0192 0.5461 0.110 Uiso 1 1 calc R . .
H80C H -0.2265 0.0287 0.5889 0.110 Uiso 1 1 calc R . .
C79 C -0.2135(12) -0.1753(11) 0.5857(6) 0.072(5) Uani 1 1 d U . .
H79A H -0.1947 -0.2276 0.6084 0.108 Uiso 1 1 calc R . .
H79B H -0.1704 -0.1773 0.5571 0.108 Uiso 1 1 calc R . .
H79C H -0.2825 -0.1671 0.5770 0.108 Uiso 1 1 calc R . .
C18 C -0.2427(15) 0.2420(12) 0.5453(7) 0.081(5) Uani 1 1 d U . .
H18 H -0.3114 0.2436 0.5449 0.097 Uiso 1 1 calc R . .
C114 C -0.1014(12) 0.3794(10) 0.6839(7) 0.072(5) Uani 1 1 d U . .
C78 C -0.2827(11) -0.0991(12) 0.6502(6) 0.070(4) Uani 1 1 d U . .
H78A H -0.3474 -0.0927 0.6367 0.104 Uiso 1 1 calc R . .
H78B H -0.2843 -0.0526 0.6663 0.104 Uiso 1 1 calc R . .
H78C H -0.2673 -0.1514 0.6731 0.104 Uiso 1 1 calc R . .
C19 C -0.2018(15) 0.2824(12) 0.5080(7) 0.087(5) Uani 1 1 d U . .
H19 H -0.2393 0.3076 0.4804 0.104 Uiso 1 1 calc R . .
C95 C -0.1788(9) 0.2625(8) 0.6990(5) 0.043(3) Uani 1 1 d U . .
H95A H -0.2070 0.2593 0.7319 0.051 Uiso 1 1 calc R . .
H95B H -0.2097 0.2294 0.6820 0.051 Uiso 1 1 calc R . .
C54S C 0.1929(15) 0.5354(12) 0.8945(7) 0.021(5) Uiso 0.550(9) 1 d PU A 2
H54A H 0.2234 0.5281 0.8628 0.025 Uiso 0.550(9) 1 calc PR A 2
H54B H 0.2166 0.5804 0.9043 0.025 Uiso 0.550(9) 1 calc PR A 2
O1S O 0.0819(14) 0.5607(11) 0.8905(7) 0.133(6) Uiso 1 1 d U . .
C50S C 0.0462(15) 0.5180(12) 0.9384(7) 0.079(5) Uiso 1 1 d U A .
O50 O 0.5835(17) 0.5584(14) 0.7238(9) 0.162(7) Uiso 1 1 d U . .
C37S C 0.1084(17) 0.7223(14) 0.9498(8) 0.094(6) Uiso 1 1 d U . .
C25S C 0.633(4) 0.558(3) 0.670(2) 0.200(16) Uiso 1 1 d U . .
C20S C 0.675(3) 0.5258(19) 0.7502(11) 0.134(10) Uiso 1 1 d U . .
O53 O 0.4569(19) 0.6018(16) 0.8984(10) 0.187(9) Uiso 1 1 d U . .
C51S C 0.110(2) 0.4348(19) 0.9401(12) 0.065(8) Uiso 0.550(9) 1 d PU A 1
H51A H 0.0771 0.3987 0.9263 0.078 Uiso 0.550(9) 1 calc PR A 1
H51B H 0.1288 0.4078 0.9731 0.078 Uiso 0.550(9) 1 calc PR A 1
C38S C 0.036(2) 0.7434(17) 0.9883(11) 0.129(9) Uiso 1 1 d U A .
C36S C 0.189(2) 0.6978(18) 0.9639(10) 0.047(7) Uiso 0.550(9) 1 d PU A 3
H36A H 0.2250 0.7434 0.9554 0.056 Uiso 0.550(9) 1 calc PR A 3
H36B H 0.2242 0.6525 0.9473 0.056 Uiso 0.550(9) 1 calc PR A 3
C22S C 0.7393(18) 0.5945(14) 0.6895(9) 0.097(7) Uiso 1 1 d U . .
C14S C 0.646(2) 0.3807(17) 0.4139(9) 0.048(7) Uiso 0.550(9) 1 d PU A 7
O54 O 0.508(3) 0.632(2) 0.4072(13) 0.252(13) Uiso 1 1 d U . .
C52S C 0.197(3) 0.455(2) 0.9100(14) 0.069(9) Uiso 0.550(9) 1 d PU A 1
H52A H 0.2433 0.4700 0.9293 0.083 Uiso 0.550(9) 1 calc PR A 1
H52B H 0.2321 0.4064 0.8960 0.083 Uiso 0.550(9) 1 calc PR A 1
C8S C 0.581(3) 0.588(3) 0.3801(16) 0.210(16) Uiso 1 1 d U . .
H4S1 H 0.6138 0.5340 0.3991 0.252 Uiso 1 1 calc R . .
H4S2 H 0.6324 0.6204 0.3685 0.252 Uiso 1 1 calc R . .
O71 O 0.095(3) 0.701(3) 1.0413(15) 0.151(12) Uiso 0.550(9) 1 d PU A 4
C17S C 0.729(3) 0.395(2) 0.3894(14) 0.088(10) Uiso 0.550(9) 1 d PU A 7
C27S C 0.501(3) 0.564(2) 0.9426(12) 0.143(10) Uiso 1 1 d U . .
C6S C 0.453(4) 0.675(3) 0.3133(18) 0.25(2) Uiso 1 1 d U . .
H2S1 H 0.4914 0.7149 0.2960 0.300 Uiso 1 1 calc R . .
H2S2 H 0.3975 0.6722 0.2944 0.300 Uiso 1 1 calc R . .
C7S C 0.527(4) 0.576(3) 0.3387(19) 0.26(2) Uiso 1 1 d U . .
H1S1 H 0.4842 0.5363 0.3501 0.315 Uiso 1 1 calc R . .
H1S2 H 0.5748 0.5540 0.3145 0.315 Uiso 1 1 calc R . .
C5S C 0.423(4) 0.684(3) 0.3681(18) 0.246(18) Uiso 1 1 d U . .
H3S1 H 0.4102 0.7438 0.3701 0.295 Uiso 1 1 calc R . .
H3S2 H 0.3610 0.6654 0.3771 0.295 Uiso 1 1 calc R . .
C21S C 0.729(3) 0.556(2) 0.7343(14) 0.162(12) Uiso 1 1 d U . .
C19S C 0.729(3) 0.370(2) 0.3397(14) 0.086(10) Uiso 0.550(9) 1 d PU A 7
O60 O 0.661(3) 0.307(2) 0.3535(14) 0.151(12) Uiso 0.550(9) 1 d PU A 7
O51 O 0.495(3) 0.250(2) 0.4039(14) 0.153(12) Uiso 0.550(9) 1 d PU A 8
C53S C 0.161(2) 0.5171(19) 0.8764(12) 0.061(8) Uiso 0.550(9) 1 d PU A 1
H53A H 0.2105 0.5518 0.8670 0.074 Uiso 0.550(9) 1 calc PR A 1
H53B H 0.1485 0.4960 0.8481 0.074 Uiso 0.550(9) 1 calc PR A 1
C13S C 0.622(4) 0.318(3) 0.4040(19) 0.127(14) Uiso 0.550(9) 1 d PU A 7
C9S C 0.530(3) 0.275(3) 0.4762(16) 0.093(12) Uiso 0.50 1 d PU . .
C10S C 0.610(4) 0.208(3) 0.4590(18) 0.105(13) Uiso 0.50 1 d PU A .
C12S C 0.452(4) 0.295(3) 0.4405(18) 0.123(14) Uiso 0.550(9) 1 d PU A 8
C56S C 0.150(3) 0.445(3) 0.9604(15) 0.095(11) Uiso 0.550(9) 1 d PU A 2
H56A H 0.1649 0.4510 0.9925 0.114 Uiso 0.550(9) 1 calc PR A 2
H56B H 0.1407 0.3875 0.9619 0.114 Uiso 0.550(9) 1 calc PR A 2
C55S C 0.224(3) 0.462(2) 0.9270(14) 0.076(10) Uiso 0.550(9) 1 d PU A 2
H55A H 0.2812 0.4664 0.9439 0.091 Uiso 0.550(9) 1 calc PR A 2
H55B H 0.2453 0.4156 0.9095 0.091 Uiso 0.550(9) 1 calc PR A 2
C23S C 0.689(4) 0.608(3) 0.6538(17) 0.212(15) Uiso 1 1 d U . .
C24S C 0.596(4) 0.596(3) 0.6699(18) 0.181(14) Uiso 1 1 d U . .
C11S C 0.608(5) 0.231(4) 0.406(2) 0.149(17) Uiso 0.550(9) 1 d PU A 8
C29S C 0.636(3) 0.527(2) 0.8993(15) 0.060(9) Uiso 0.50 1 d PU . .
C32S C 0.608(4) 0.564(3) 0.8640(17) 0.079(12) Uiso 0.50 1 d PU . .
C28S C 0.594(3) 0.501(3) 0.9204(16) 0.075(10) Uiso 0.50 1 d PU . .
C30S C 0.605(2) 0.528(2) 0.8755(13) 0.042(7) Uiso 0.50 1 d PU . .
C31S C 0.537(2) 0.6077(18) 0.8592(10) 0.124(8) Uiso 1 1 d U . .
C26S C 0.592(4) 0.530(3) 0.9421(19) 0.104(13) Uiso 0.50 1 d PU . .


_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
O70 C38S 1.55(5) . ?
O70 C34S 1.59(6) . ?
C35S C33S 1.44(5) . ?
C35S C37S 1.90(5) . ?
C35S H35A 0.9900 . ?
C35S H35B 0.9900 . ?
C33S O71 1.68(6) . ?
C33S H33A 0.9900 . ?
C33S H33B 0.9900 . ?
C34S C36S 1.63(5) . ?
C34S H34A 0.9900 . ?
C34S H34B 0.9900 . ?
Cr1 O6 1.983(8) . ?
Cr1 O12 2.005(8) . ?
Cr1 O3 2.028(7) . ?
Cr1 O9 2.046(8) . ?
Cr1 O1 2.250(7) . ?
Cr1 Cr2 2.327(3) . ?
C11 C12 1.3900 . ?
C11 C116 1.3900 . ?
C11 H11 0.9500 . ?
C12 C15 1.3900 . ?
C12 H12 0.9500 . ?
C15 C13 1.3900 . ?
C15 H15 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C116 1.3900 . ?
C14 H14 0.9500 . ?
C116 C112 1.42(2) . ?
C97 C96 1.41(6) . ?
C97 C99 1.60(8) . ?
C97 H97 0.9500 . ?
C88 C89 1.43(6) . ?
C88 C505 1.51(7) . ?
C88 H88 0.9500 . ?
C89 C99 1.30(6) . ?
C89 H89 0.9500 . ?
C96 C505 1.42(6) . ?
C96 H96 0.9500 . ?
C99 H99 0.9500 . ?
C505 C112 1.62(5) . ?
C5 O2 1.438(15) . ?
C5 C114 1.50(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 O1 1.441(14) . ?
C1 C2 1.502(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 O1 1.453(14) . ?
C4 C3 1.508(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O2 C95 1.452(15) . ?
O2 Cr2 2.238(8) . ?
Cr2 O4 1.998(7) . ?
Cr2 O7 2.021(8) . ?
Cr2 O10 2.029(7) . ?
Cr2 O13 2.027(8) . ?
C22 C110 1.545(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O11 C117 1.345(14) . ?
O11 C109 1.483(16) . ?
O14 C118 1.332(14) . ?
O14 C84 1.496(15) . ?
O7 C119 1.280(13) . ?
O5 C600 1.324(13) . ?
O5 C92 1.494(12) . ?
O10 C117 1.252(13) . ?
C21 C110 1.585(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O13 C118 1.274(14) . ?
O3 C600 1.308(13) . ?
C68 C91 1.403(18) . ?
C68 C69 1.420(18) . ?
C68 H68 0.9500 . ?
O8 C119 1.344(13) . ?
O8 C101 1.478(14) . ?
O9 C117 1.271(14) . ?
O6 C119 1.246(12) . ?
O12 C118 1.250(14) . ?
O4 C600 1.253(13) . ?
C105 C49 1.374(17) . ?
C105 C53 1.402(16) . ?
C105 C104 1.486(16) . ?
C502 C28 1.364(17) . ?
C502 C27 1.397(17) . ?
C502 C504 1.492(17) . ?
C92 C170 1.561(16) . ?
C92 C93 1.604(17) . ?
C92 C94 1.619(16) . ?
C65 C87 1.399(18) . ?
C65 C501 1.411(19) . ?
C65 H65 0.9500 . ?
C503 C28 1.392(16) . ?
C503 C29 1.420(16) . ?
C503 C98 1.488(17) . ?
C102 C64 1.506(18) . ?
C102 C63 1.555(17) . ?
C102 C62 1.562(18) . ?
C102 C101 1.633(17) . ?
C104 C48 1.383(17) . ?
C104 C47 1.400(16) . ?
C84 C87 1.56(2) . ?
C84 C86 1.58(2) . ?
C84 C85 1.632(19) . ?
C93 C40 1.518(16) . ?
C93 C41 1.530(16) . ?
C93 C42 1.556(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C94 C44 1.506(16) . ?
C94 C45 1.538(18) . ?
C94 C43 1.537(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C29 C170 1.378(16) . ?
C29 H29 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C98 C39 1.382(17) . ?
C98 C35 1.398(18) . ?
C109 C111 1.517(19) . ?
C109 C110 1.60(2) . ?
C109 C108 1.617(19) . ?
C106 C46 1.378(16) . ?
C106 C48 1.420(17) . ?
C106 C107 1.479(18) . ?
C49 C50 1.405(17) . ?
C49 H49 0.9500 . ?
C50 C51 1.358(19) . ?
C50 H50 0.9500 . ?
C46 C103 1.381(16) . ?
C46 H46 0.9500 . ?
C47 C103 1.398(16) . ?
C47 H47 0.9500 . ?
C87 C67 1.387(18) . ?
C39 C38 1.378(18) . ?
C39 H39 0.9500 . ?
C504 C30 1.37(2) . ?
C504 C34 1.400(18) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C28 H28 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C60 C100 1.535(17) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C2 C3 1.48(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C100 C61 1.526(16) . ?
C100 C59 1.555(17) . ?
C100 C101 1.586(16) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C103 C101 1.561(16) . ?
C107 C58 1.381(19) . ?
C107 C54 1.406(19) . ?
C53 C52 1.379(18) . ?
C53 H53 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C38 C37 1.351(19) . ?
C38 H38 0.9500 . ?
C66 C501 1.376(18) . ?
C66 C500 1.395(19) . ?
C66 H66 0.9500 . ?
C170 C27 1.391(15) . ?
C37 C36 1.35(2) . ?
C37 H37 0.9500 . ?
C48 H48 0.9500 . ?
C91 C72 1.387(19) . ?
C91 C501 1.479(19) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C500 C67 1.43(2) . ?
C500 C90 1.489(19) . ?
C27 H27 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C83 C85 1.504(19) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C35 C36 1.41(2) . ?
C35 H35 0.9500 . ?
C115 C16 1.39(2) . ?
C115 C20 1.42(2) . ?
C115 C113 1.49(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C24 C108 1.56(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C30 C31 1.37(2) . ?
C30 H30 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C34 C33 1.385(19) . ?
C34 H34 0.9500 . ?
C6 C95 1.53(2) . ?
C6 C114 1.55(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C67 H67 0.9500 . ?
C8 C113 1.409(18) . ?
C8 C111 1.41(2) . ?
C8 H8 0.9500 . ?
C75 C74 1.35(2) . ?
C75 C76 1.37(2) . ?
C75 H75 0.9500 . ?
C85 C82 1.53(2) . ?
C85 C81 1.557(19) . ?
C33 C32 1.45(2) . ?
C33 H33 0.9500 . ?
C3 H3 0.9500 . ?
C56 C57 1.31(2) . ?
C56 C55 1.45(2) . ?
C56 H56 0.9500 . ?
C71 C72 1.38(2) . ?
C71 C70 1.40(2) . ?
C71 H71 0.9500 . ?
C69 C70 1.38(2) . ?
C69 H69 0.9500 . ?
C108 C26 1.55(2) . ?
C108 C25 1.55(2) . ?
C113 C9 1.36(2) . ?
C57 C58 1.43(2) . ?
C57 H57 0.9500 . ?
C72 H72 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C16 C17 1.39(2) . ?
C16 H16 0.9500 . ?
C58 H58 0.9500 . ?
C110 C23A 1.564(18) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C76 C77 1.39(2) . ?
C76 H76 0.9500 . ?
C17 C18 1.39(2) . ?
C17 H17 0.9500 . ?
C9 C112 1.33(2) . ?
C9 H9 0.9500 . ?
C52 C51 1.39(2) . ?
C52 H52 0.9500 . ?
C73 C90 1.36(2) . ?
C73 C74 1.39(2) . ?
C73 H73 0.9500 . ?
C31 C32 1.35(2) . ?
C31 H31 0.9500 . ?
C77 C90 1.41(2) . ?
C77 H77 0.9500 . ?
C74 H74 0.9500 . ?
C51 H51 0.9500 . ?
C10 C112 1.40(2) . ?
C10 C111 1.42(2) . ?
C10 H10 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C55 C54 1.359(19) . ?
C55 H55 0.9500 . ?
C54 H54 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C70 H70 0.9500 . ?
C32 H32 0.9500 . ?
C36 H36 0.9500 . ?
C86 C78 1.55(2) . ?
C86 C80 1.54(2) . ?
C86 C79 1.60(2) . ?
C20 C19 1.46(3) . ?
C20 H20 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C18 C19 1.32(3) . ?
C18 H18 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C19 H19 0.9500 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C54S C55S 1.39(4) . ?
C54S O1S 1.51(3) . ?
C54S H54A 0.9900 . ?
C54S H54B 0.9900 . ?
O1S C53S 1.26(3) . ?
O1S C50S 1.53(2) . ?
C50S C51S 1.47(3) . ?
C50S C56S 1.73(4) . ?
O50 C20S 1.46(3) . ?
O50 C24S 1.56(5) . ?
O50 C25S 1.66(6) . ?
C37S C36S 1.18(3) . ?
C37S C38S 1.47(3) . ?
C25S C22S 1.89(6) . ?
C20S C21S 1.03(4) . ?
O53 C27S 1.41(4) . ?
O53 C31S 1.53(3) . ?
C51S C52S 1.50(5) . ?
C51S H51A 0.9900 . ?
C51S H51B 0.9900 . ?
C38S O71 1.72(5) . ?
C36S H36A 0.9900 . ?
C36S H36B 0.9900 . ?
C22S C23S 1.24(5) . ?
C22S C21S 1.33(4) . ?
C14S C13S 1.27(5) . ?
C14S C17S 1.35(4) . ?
O54 C8S 1.40(4) . ?
O54 C5S 1.65(5) . ?
C52S C53S 1.30(4) . ?
C52S H52A 0.9900 . ?
C52S H52B 0.9900 . ?
C8S C7S 1.53(6) . ?
C8S H4S1 0.9900 . ?
C8S H4S2 0.9900 . ?
C17S C19S 1.56(5) . ?
C27S C26S 1.27(5) . ?
C27S C28S 1.65(5) . ?
C6S C5S 1.62(5) . ?
C6S C7S 1.78(6) . ?
C6S H2S1 0.9900 . ?
C6S H2S2 0.9900 . ?
C7S H1S1 0.9900 . ?
C7S H1S2 0.9900 . ?
C5S H3S1 0.9900 . ?
C5S H3S2 0.9900 . ?
C19S O60 1.56(5) . ?
O60 C13S 1.53(6) . ?
O51 C12S 1.42(5) . ?
O51 C11S 1.53(6) . ?
C53S H53A 0.9900 . ?
C53S H53B 0.9900 . ?
C9S C12S 1.49(6) . ?
C9S C10S 1.52(6) . ?
C10S C11S 1.48(7) . ?
C56S C55S 1.39(5) . ?
C56S H56A 0.9900 . ?
C56S H56B 0.9900 . ?
C55S H55A 0.9900 . ?
C55S H55B 0.9900 . ?
C23S C24S 1.38(6) . ?
C29S C30S 0.83(4) . ?
C29S C28S 0.92(4) . ?
C29S C32S 1.12(6) . ?
C29S C26S 1.33(6) . ?
C29S C31S 1.95(5) . ?
C32S C30S 0.64(5) . ?
C32S C31S 1.08(5) . ?
C32S C28S 1.77(6) . ?
C28S C26S 0.86(5) . ?
C28S C30S 1.29(5) . ?
C30S C31S 1.46(4) . ?
C30S C26S 1.91(6) . ?

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
C38S O70 C34S 103(3) . . ?
C33S C35S C37S 101(3) . . ?
C33S C35S H35A 111.5 . . ?
C37S C35S H35A 111.5 . . ?
C33S C35S H35B 111.5 . . ?
C37S C35S H35B 111.5 . . ?
H35A C35S H35B 109.3 . . ?
C35S C33S O71 98(3) . . ?
C35S C33S H33A 112.2 . . ?
O71 C33S H33A 112.2 . . ?
C35S C33S H33B 112.2 . . ?
O71 C33S H33B 112.2 . . ?
H33A C33S H33B 109.8 . . ?
O70 C34S C36S 83(3) . . ?
O70 C34S H34A 114.8 . . ?
C36S C34S H34A 114.8 . . ?
O70 C34S H34B 114.8 . . ?
C36S C34S H34B 114.8 . . ?
H34A C34S H34B 111.9 . . ?
O6 Cr1 O12 178.6(3) . . ?
O6 Cr1 O3 87.0(3) . . ?
O12 Cr1 O3 91.7(3) . . ?
O6 Cr1 O9 93.7(3) . . ?
O12 Cr1 O9 87.7(3) . . ?
O3 Cr1 O9 174.6(3) . . ?
O6 Cr1 O1 91.6(3) . . ?
O12 Cr1 O1 88.3(3) . . ?
O3 Cr1 O1 93.5(3) . . ?
O9 Cr1 O1 91.8(3) . . ?
O6 Cr1 Cr2 90.1(2) . . ?
O12 Cr1 Cr2 90.1(2) . . ?
O3 Cr1 Cr2 87.6(2) . . ?
O9 Cr1 Cr2 87.0(2) . . ?
O1 Cr1 Cr2 178.1(2) . . ?
C12 C11 C116 120.0 . . ?
C12 C11 H11 120.0 . . ?
C116 C11 H11 120.0 . . ?
C15 C12 C11 120.0 . . ?
C15 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C15 C12 120.0 . . ?
C13 C15 H15 120.0 . . ?
C12 C15 H15 120.0 . . ?
C15 C13 C14 120.0 . . ?
C15 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C116 120.0 . . ?
C13 C14 H14 120.0 . . ?
C116 C14 H14 120.0 . . ?
C14 C116 C11 120.0 . . ?
C14 C116 C112 120.7(16) . . ?
C11 C116 C112 118.9(16) . . ?
C96 C97 C99 110(4) . . ?
C96 C97 H97 125.0 . . ?
C99 C97 H97 125.0 . . ?
C89 C88 C505 121(4) . . ?
C89 C88 H88 119.7 . . ?
C505 C88 H88 119.7 . . ?
C99 C89 C88 119(5) . . ?
C99 C89 H89 120.7 . . ?
C88 C89 H89 120.7 . . ?
C97 C96 C505 126(5) . . ?
C97 C96 H96 116.9 . . ?
C505 C96 H96 116.9 . . ?
C89 C99 C97 127(5) . . ?
C89 C99 H99 116.7 . . ?
C97 C99 H99 116.7 . . ?
C96 C505 C88 117(4) . . ?
C96 C505 C112 117(4) . . ?
C88 C505 C112 126(4) . . ?
O2 C5 C114 106.9(11) . . ?
O2 C5 H5A 110.3 . . ?
C114 C5 H5A 110.3 . . ?
O2 C5 H5B 110.3 . . ?
C114 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
O1 C1 C2 104.8(10) . . ?
O1 C1 H1A 110.8 . . ?
C2 C1 H1A 110.8 . . ?
O1 C1 H1B 110.8 . . ?
C2 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
O1 C4 C3 103.4(11) . . ?
O1 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
O1 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.0 . . ?
C5 O2 C95 109.8(9) . . ?
C5 O2 Cr2 127.0(7) . . ?
C95 O2 Cr2 123.2(7) . . ?
O4 Cr2 O7 91.6(3) . . ?
O4 Cr2 O10 179.1(3) . . ?
O7 Cr2 O10 88.9(3) . . ?
O4 Cr2 O13 87.2(3) . . ?
O7 Cr2 O13 174.4(3) . . ?
O10 Cr2 O13 92.3(3) . . ?
O4 Cr2 O2 88.4(3) . . ?
O7 Cr2 O2 93.9(3) . . ?
O10 Cr2 O2 90.9(3) . . ?
O13 Cr2 O2 91.6(3) . . ?
O4 Cr2 Cr1 89.9(2) . . ?
O7 Cr2 Cr1 87.2(2) . . ?
O10 Cr2 Cr1 90.9(2) . . ?
O13 Cr2 Cr1 87.3(2) . . ?
O2 Cr2 Cr1 178.0(2) . . ?
C1 O1 C4 111.0(9) . . ?
C1 O1 Cr1 127.1(6) . . ?
C4 O1 Cr1 121.7(7) . . ?
C110 C22 H22A 109.5 . . ?
C110 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C110 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C117 O11 C109 130.9(9) . . ?
C118 O14 C84 127.4(9) . . ?
C119 O7 Cr2 119.0(7) . . ?
C600 O5 C92 126.6(9) . . ?
C117 O10 Cr2 116.4(7) . . ?
C110 C21 H21A 109.5 . . ?
C110 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C110 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C118 O13 Cr2 119.6(7) . . ?
C600 O3 Cr1 119.8(7) . . ?
C91 C68 C69 119.8(12) . . ?
C91 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C119 O8 C101 130.0(8) . . ?
C117 O9 Cr1 119.0(7) . . ?
C119 O6 Cr1 118.9(7) . . ?
C118 O12 Cr1 118.3(7) . . ?
C600 O4 Cr2 120.4(7) . . ?
C49 C105 C53 117.8(11) . . ?
C49 C105 C104 121.1(10) . . ?
C53 C105 C104 121.1(11) . . ?
C28 C502 C27 119.2(11) . . ?
C28 C502 C504 122.0(11) . . ?
C27 C502 C504 118.8(11) . . ?
O6 C119 O7 124.2(10) . . ?
O6 C119 O8 122.3(9) . . ?
O7 C119 O8 113.4(9) . . ?
O5 C92 C170 111.3(9) . . ?
O5 C92 C93 97.7(8) . . ?
C170 C92 C93 109.0(9) . . ?
O5 C92 C94 105.8(8) . . ?
C170 C92 C94 113.3(9) . . ?
C93 C92 C94 118.5(9) . . ?
C87 C65 C501 121.3(11) . . ?
C87 C65 H65 119.4 . . ?
C501 C65 H65 119.4 . . ?
C28 C503 C29 118.3(11) . . ?
C28 C503 C98 120.3(11) . . ?
C29 C503 C98 121.2(10) . . ?
C64 C102 C63 106.9(10) . . ?
C64 C102 C62 106.1(11) . . ?
C63 C102 C62 105.6(10) . . ?
C64 C102 C101 113.4(9) . . ?
C63 C102 C101 111.5(10) . . ?
C62 C102 C101 112.8(10) . . ?
C48 C104 C47 119.1(11) . . ?
C48 C104 C105 119.7(10) . . ?
C47 C104 C105 121.0(11) . . ?
O12 C118 O13 124.7(11) . . ?
O12 C118 O14 121.2(11) . . ?
O13 C118 O14 114.1(10) . . ?
O14 C84 C87 111.5(10) . . ?
O14 C84 C86 98.2(9) . . ?
C87 C84 C86 108.2(12) . . ?
O14 C84 C85 106.0(10) . . ?
C87 C84 C85 111.7(10) . . ?
C86 C84 C85 120.3(12) . . ?
C40 C93 C41 106.8(9) . . ?
C40 C93 C42 107.3(9) . . ?
C41 C93 C42 106.9(9) . . ?
C40 C93 C92 113.8(9) . . ?
C41 C93 C92 107.8(9) . . ?
C42 C93 C92 113.7(9) . . ?
C93 C41 H41A 109.5 . . ?
C93 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C93 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C94 C45 105.8(10) . . ?
C44 C94 C43 105.9(9) . . ?
C45 C94 C43 107.0(10) . . ?
C44 C94 C92 112.6(9) . . ?
C45 C94 C92 111.3(10) . . ?
C43 C94 C92 113.7(9) . . ?
C94 C44 H44A 109.5 . . ?
C94 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C94 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C170 C29 C503 120.9(10) . . ?
C170 C29 H29 119.6 . . ?
C503 C29 H29 119.6 . . ?
O4 C600 O3 122.1(10) . . ?
O4 C600 O5 124.0(10) . . ?
O3 C600 O5 113.7(9) . . ?
C94 C43 H43A 109.5 . . ?
C94 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C94 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C98 C35 118.4(12) . . ?
C39 C98 C503 121.2(11) . . ?
C35 C98 C503 120.4(11) . . ?
O11 C109 C111 112.5(11) . . ?
O11 C109 C110 106.8(10) . . ?
C111 C109 C110 112.3(11) . . ?
O11 C109 C108 97.7(10) . . ?
C111 C109 C108 107.0(11) . . ?
C110 C109 C108 119.8(12) . . ?
O10 C117 O9 126.5(11) . . ?
O10 C117 O11 120.0(11) . . ?
O9 C117 O11 113.5(9) . . ?
C46 C106 C48 118.1(11) . . ?
C46 C106 C107 123.2(11) . . ?
C48 C106 C107 118.6(10) . . ?
C105 C49 C50 120.8(11) . . ?
C105 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C51 C50 C49 120.4(13) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C106 C46 C103 123.1(11) . . ?
C106 C46 H46 118.5 . . ?
C103 C46 H46 118.5 . . ?
C104 C47 C103 121.5(11) . . ?
C104 C47 H47 119.2 . . ?
C103 C47 H47 119.2 . . ?
C67 C87 C65 118.8(13) . . ?
C67 C87 C84 118.5(12) . . ?
C65 C87 C84 122.0(11) . . ?
C38 C39 C98 122.8(12) . . ?
C38 C39 H39 118.6 . . ?
C98 C39 H39 118.6 . . ?
C30 C504 C34 117.1(12) . . ?
C30 C504 C502 124.1(12) . . ?
C34 C504 C502 118.7(12) . . ?
C93 C40 H40A 109.5 . . ?
C93 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C93 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C502 C28 C503 121.5(11) . . ?
C502 C28 H28 119.2 . . ?
C503 C28 H28 119.2 . . ?
C102 C63 H63A 109.5 . . ?
C102 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C102 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C100 C60 H60A 109.5 . . ?
C100 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C100 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C3 C2 C1 103.7(11) . . ?
C3 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C61 C100 C60 107.9(10) . . ?
C61 C100 C59 106.1(10) . . ?
C60 C100 C59 106.1(9) . . ?
C61 C100 C101 113.9(9) . . ?
C60 C100 C101 114.6(10) . . ?
C59 C100 C101 107.7(9) . . ?
C102 C62 H62A 109.5 . . ?
C102 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C102 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C46 C103 C47 117.6(10) . . ?
C46 C103 C101 119.6(10) . . ?
C47 C103 C101 122.6(11) . . ?
C58 C107 C54 118.7(13) . . ?
C58 C107 C106 120.9(12) . . ?
C54 C107 C106 120.4(12) . . ?
C52 C53 C105 121.5(13) . . ?
C52 C53 H53 119.3 . . ?
C105 C53 H53 119.3 . . ?
C102 C64 H64A 109.5 . . ?
C102 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C102 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C37 C38 C39 117.8(13) . . ?
C37 C38 H38 121.1 . . ?
C39 C38 H38 121.1 . . ?
C501 C66 C500 120.5(14) . . ?
C501 C66 H66 119.7 . . ?
C500 C66 H66 119.7 . . ?
C29 C170 C27 118.7(11) . . ?
C29 C170 C92 122.4(9) . . ?
C27 C170 C92 118.9(10) . . ?
C38 C37 C36 122.3(13) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C104 C48 C106 120.4(10) . . ?
C104 C48 H48 119.8 . . ?
C106 C48 H48 119.8 . . ?
C72 C91 C68 118.5(13) . . ?
C72 C91 C501 122.1(12) . . ?
C68 C91 C501 119.3(12) . . ?
C100 C59 H59A 109.5 . . ?
C100 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C100 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C66 C500 C67 119.7(12) . . ?
C66 C500 C90 122.3(14) . . ?
C67 C500 C90 118.0(13) . . ?
C170 C27 C502 121.4(11) . . ?
C170 C27 H27 119.3 . . ?
C502 C27 H27 119.3 . . ?
C93 C42 H42A 109.5 . . ?
C93 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C93 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C85 C83 H83A 109.5 . . ?
C85 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C85 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C98 C35 C36 118.0(13) . . ?
C98 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
C16 C115 C20 117.0(16) . . ?
C16 C115 C113 122.2(13) . . ?
C20 C115 C113 120.7(17) . . ?
C66 C501 C65 119.4(13) . . ?
C66 C501 C91 120.5(13) . . ?
C65 C501 C91 120.2(11) . . ?
C94 C45 H45A 109.5 . . ?
C94 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C94 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C108 C24 H24A 109.5 . . ?
C108 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C108 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C30 C504 122.6(15) . . ?
C31 C30 H30 118.7 . . ?
C504 C30 H30 118.7 . . ?
C100 C61 H61A 109.5 . . ?
C100 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C100 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C33 C34 C504 121.6(15) . . ?
C33 C34 H34 119.2 . . ?
C504 C34 H34 119.2 . . ?
C95 C6 C114 103.2(12) . . ?
C95 C6 H6A 111.1 . . ?
C114 C6 H6A 111.1 . . ?
C95 C6 H6B 111.1 . . ?
C114 C6 H6B 111.1 . . ?
H6A C6 H6B 109.1 . . ?
C87 C67 C500 120.1(13) . . ?
C87 C67 H67 120.0 . . ?
C500 C67 H67 120.0 . . ?
C113 C8 C111 119.6(14) . . ?
C113 C8 H8 120.2 . . ?
C111 C8 H8 120.2 . . ?
C74 C75 C76 120.2(15) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C83 C85 C82 107.7(13) . . ?
C83 C85 C81 107.7(11) . . ?
C82 C85 C81 106.1(12) . . ?
C83 C85 C84 112.7(11) . . ?
C82 C85 C84 110.6(10) . . ?
C81 C85 C84 111.7(12) . . ?
C34 C33 C32 118.9(14) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C2 C3 C4 104.5(12) . . ?
C2 C3 H3 127.8 . . ?
C4 C3 H3 127.8 . . ?
C57 C56 C55 122.0(15) . . ?
C57 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C72 C71 C70 119.2(15) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
C70 C69 C68 120.1(14) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C26 C108 C25 107.4(15) . . ?
C26 C108 C24 106.5(14) . . ?
C25 C108 C24 108.4(13) . . ?
C26 C108 C109 108.8(12) . . ?
C25 C108 C109 114.2(13) . . ?
C24 C108 C109 111.2(13) . . ?
C9 C113 C8 119.2(15) . . ?
C9 C113 C115 123.1(13) . . ?
C8 C113 C115 117.7(14) . . ?
C56 C57 C58 120.1(15) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C71 C72 C91 122.3(15) . . ?
C71 C72 H72 118.9 . . ?
C91 C72 H72 118.9 . . ?
C85 C82 H82A 109.5 . . ?
C85 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C85 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C115 C16 C17 124.4(15) . . ?
C115 C16 H16 117.8 . . ?
C17 C16 H16 117.8 . . ?
C107 C58 C57 119.9(14) . . ?
C107 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C22 C110 C23A 108.2(12) . . ?
C22 C110 C21 106.4(11) . . ?
C23A C110 C21 104.3(11) . . ?
C22 C110 C109 111.5(10) . . ?
C23A C110 C109 114.7(12) . . ?
C21 C110 C109 111.1(11) . . ?
O8 C101 C103 110.2(9) . . ?
O8 C101 C100 99.1(9) . . ?
C103 C101 C100 110.8(9) . . ?
O8 C101 C102 107.0(8) . . ?
C103 C101 C102 110.4(9) . . ?
C100 C101 C102 118.5(9) . . ?
C110 C23A H23A 109.5 . . ?
C110 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C110 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C75 C76 C77 121.2(16) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 H76 119.4 . . ?
C18 C17 C16 116.2(19) . . ?
C18 C17 H17 121.9 . . ?
C16 C17 H17 121.9 . . ?
C112 C9 C113 124.0(14) . . ?
C112 C9 H9 118.0 . . ?
C113 C9 H9 118.0 . . ?
C53 C52 C51 119.6(13) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C90 C73 C74 122.6(16) . . ?
C90 C73 H73 118.7 . . ?
C74 C73 H73 118.7 . . ?
C30 C31 C32 122.0(16) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C76 C77 C90 119.2(16) . . ?
C76 C77 H77 120.4 . . ?
C90 C77 H77 120.4 . . ?
C75 C74 C73 119.1(16) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C50 C51 C52 119.9(13) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C112 C10 C111 121.8(15) . . ?
C112 C10 H10 119.1 . . ?
C111 C10 H10 119.1 . . ?
C85 C81 H81A 109.5 . . ?
C85 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C85 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C54 C55 C56 117.3(15) . . ?
C54 C55 H55 121.3 . . ?
C56 C55 H55 121.3 . . ?
C9 C112 C10 118.1(16) . . ?
C9 C112 C116 120.4(16) . . ?
C10 C112 C116 121.0(18) . . ?
C9 C112 C505 127(2) . . ?
C10 C112 C505 114(2) . . ?
C116 C112 C505 16(2) . . ?
C55 C54 C107 122.0(15) . . ?
C55 C54 H54 119.0 . . ?
C107 C54 H54 119.0 . . ?
C73 C90 C77 117.3(14) . . ?
C73 C90 C500 122.6(14) . . ?
C77 C90 C500 119.9(14) . . ?
C108 C26 H26A 109.5 . . ?
C108 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C108 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C111 C10 117.2(13) . . ?
C8 C111 C109 123.3(13) . . ?
C10 C111 C109 119.5(13) . . ?
C69 C70 C71 120.0(14) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C31 C32 C33 117.8(14) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
C37 C36 C35 120.6(13) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C78 C86 C80 108.1(13) . . ?
C78 C86 C84 110.8(12) . . ?
C80 C86 C84 111.1(14) . . ?
C78 C86 C79 102.9(14) . . ?
C80 C86 C79 109.5(14) . . ?
C84 C86 C79 114.0(12) . . ?
C115 C20 C19 118.1(19) . . ?
C115 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C108 C25 H25A 109.5 . . ?
C108 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C108 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C86 C80 H80A 109.5 . . ?
C86 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C86 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C86 C79 H79A 109.5 . . ?
C86 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C86 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C19 C18 C17 123(2) . . ?
C19 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C5 C114 C6 99.6(13) . . ?
C86 C78 H78A 109.5 . . ?
C86 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C86 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C18 C19 C20 120.3(18) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
O2 C95 C6 104.6(11) . . ?
O2 C95 H95A 110.8 . . ?
C6 C95 H95A 110.8 . . ?
O2 C95 H95B 110.8 . . ?
C6 C95 H95B 110.8 . . ?
H95A C95 H95B 108.9 . . ?
C55S C54S O1S 113(2) . . ?
C55S C54S H54A 109.1 . . ?
O1S C54S H54A 109.1 . . ?
C55S C54S H54B 109.1 . . ?
O1S C54S H54B 109.1 . . ?
H54A C54S H54B 107.8 . . ?
C53S O1S C54S 34.2(16) . . ?
C53S O1S C50S 111(2) . . ?
C54S O1S C50S 102.2(16) . . ?
C51S C50S O1S 99.2(18) . . ?
C51S C50S C56S 31.2(18) . . ?
O1S C50S C56S 104.2(19) . . ?
C20S O50 C24S 116(3) . . ?
C20S O50 C25S 98(3) . . ?
C24S O50 C25S 26(2) . . ?
C36S C37S C38S 111(3) . . ?
C36S C37S C35S 23.9(19) . . ?
C38S C37S C35S 101(2) . . ?
O50 C25S C22S 88(3) . . ?
C21S C20S O50 110(4) . . ?
C27S O53 C31S 110(2) . . ?
C50S C51S C52S 101(2) . . ?
C50S C51S H51A 111.6 . . ?
C52S C51S H51A 111.6 . . ?
C50S C51S H51B 111.6 . . ?
C52S C51S H51B 111.6 . . ?
H51A C51S H51B 109.4 . . ?
C37S C38S O70 95(3) . . ?
C37S C38S O71 107(2) . . ?
O70 C38S O71 32.6(19) . . ?
C37S C36S C34S 115(3) . . ?
C37S C36S H36A 108.6 . . ?
C34S C36S H36A 108.6 . . ?
C37S C36S H36B 108.6 . . ?
C34S C36S H36B 108.6 . . ?
H36A C36S H36B 107.6 . . ?
C23S C22S C21S 133(4) . . ?
C23S C22S C25S 42(3) . . ?
C21S C22S C25S 92(3) . . ?
C13S C14S C17S 111(3) . . ?
C8S O54 C5S 104(3) . . ?
C53S C52S C51S 106(3) . . ?
C53S C52S H52A 110.5 . . ?
C51S C52S H52A 110.5 . . ?
C53S C52S H52B 110.5 . . ?
C51S C52S H52B 110.5 . . ?
H52A C52S H52B 108.7 . . ?
O54 C8S C7S 104(4) . . ?
O54 C8S H4S1 110.9 . . ?
C7S C8S H4S1 110.9 . . ?
O54 C8S H4S2 110.9 . . ?
C7S C8S H4S2 110.9 . . ?
H4S1 C8S H4S2 108.9 . . ?
C33S O71 C38S 98(3) . . ?
C14S C17S C19S 108(3) . . ?
C26S C27S O53 118(4) . . ?
C26S C27S C28S 31(3) . . ?
O53 C27S C28S 96(3) . . ?
C5S C6S C7S 85(3) . . ?
C5S C6S H2S1 114.5 . . ?
C7S C6S H2S1 114.5 . . ?
C5S C6S H2S2 114.5 . . ?
C7S C6S H2S2 114.5 . . ?
H2S1 C6S H2S2 111.6 . . ?
C8S C7S C6S 108(4) . . ?
C8S C7S H1S1 110.2 . . ?
C6S C7S H1S1 110.2 . . ?
C8S C7S H1S2 110.2 . . ?
C6S C7S H1S2 110.2 . . ?
H1S1 C7S H1S2 108.5 . . ?
O54 C5S C6S 115(4) . . ?
O54 C5S H3S1 108.6 . . ?
C6S C5S H3S1 108.6 . . ?
O54 C5S H3S2 108.6 . . ?
C6S C5S H3S2 108.6 . . ?
H3S1 C5S H3S2 107.5 . . ?
C20S C21S C22S 131(4) . . ?
C17S C19S O60 98(3) . . ?
C19S O60 C13S 104(3) . . ?
C12S O51 C11S 110(4) . . ?
O1S C53S C52S 111(3) . . ?
O1S C53S H53A 109.5 . . ?
C52S C53S H53A 109.5 . . ?
O1S C53S H53B 109.5 . . ?
C52S C53S H53B 109.5 . . ?
H53A C53S H53B 108.1 . . ?
C14S C13S O60 109(4) . . ?
C12S C9S C10S 104(4) . . ?
C11S C10S C9S 105(4) . . ?
O51 C12S C9S 104(4) . . ?
C55S C56S C50S 103(3) . . ?
C55S C56S H56A 111.3 . . ?
C50S C56S H56A 111.3 . . ?
C55S C56S H56B 111.3 . . ?
C50S C56S H56B 111.3 . . ?
H56A C56S H56B 109.2 . . ?
C54S C55S C56S 113(3) . . ?
C54S C55S H55A 109.0 . . ?
C56S C55S H55A 109.0 . . ?
C54S C55S H55B 109.0 . . ?
C56S C55S H55B 109.0 . . ?
H55A C55S H55B 107.8 . . ?
C22S C23S C24S 106(4) . . ?
C23S C24S O50 117(4) . . ?
O51 C11S C10S 95(4) . . ?
C30S C29S C28S 95(6) . . ?
C30S C29S C32S 34(4) . . ?
C28S C29S C32S 120(6) . . ?
C30S C29S C26S 123(5) . . ?
C28S C29S C26S 40(4) . . ?
C32S C29S C26S 128(4) . . ?
C30S C29S C31S 43(3) . . ?
C28S C29S C31S 100(4) . . ?
C32S C29S C31S 27(3) . . ?
C26S C29S C31S 101(3) . . ?
C30S C32S C31S 114(8) . . ?
C30S C32S C29S 47(5) . . ?
C31S C32S C29S 124(5) . . ?
C30S C32S C28S 33(5) . . ?
C31S C32S C28S 104(4) . . ?
C29S C32S C28S 27(3) . . ?
C26S C28S C29S 96(6) . . ?
C26S C28S C30S 124(6) . . ?
C29S C28S C30S 40(3) . . ?
C26S C28S C27S 49(5) . . ?
C29S C28S C27S 115(4) . . ?
C30S C28S C27S 109(3) . . ?
C26S C28S C32S 109(6) . . ?
C29S C28S C32S 33(4) . . ?
C30S C28S C32S 16(2) . . ?
C27S C28S C32S 99(3) . . ?
C32S C30S C29S 99(7) . . ?
C32S C30S C28S 131(7) . . ?
C29S C30S C28S 46(4) . . ?
C32S C30S C31S 42(5) . . ?
C29S C30S C31S 114(4) . . ?
C28S C30S C31S 113(3) . . ?
C32S C30S C26S 109(6) . . ?
C29S C30S C26S 36(4) . . ?
C28S C30S C26S 22(2) . . ?
C31S C30S C26S 98(2) . . ?
C32S C31S C30S 23(3) . . ?
C32S C31S O53 119(4) . . ?
C30S C31S O53 98(2) . . ?
C32S C31S C29S 28(3) . . ?
C30S C31S C29S 22.9(16) . . ?
O53 C31S C29S 92(2) . . ?
C28S C26S C27S 100(6) . . ?
C28S C26S C29S 44(4) . . ?
C27S C26S C29S 116(5) . . ?
C28S C26S C30S 34(4) . . ?
C27S C26S C30S 96(4) . . ?
C29S C26S C30S 21(2) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.328
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.138
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method THF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_HOR
_database_code_depnum_ccdc_archive 'CCDC 1446675'
_audit_update_record             
;
2016-02-17 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        HOR'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H32 O'
_chemical_formula_weight         372.53

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   12.9525(6)
_cell_length_b                   13.8945(7)
_cell_length_c                   12.3884(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.686(2)
_cell_angle_gamma                90.00
_cell_volume                     2135.64(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4399
_cell_measurement_theta_min      1.64
_cell_measurement_theta_max      26.43

_exptl_crystal_description       needles
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9899
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32879
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         26.43
_reflns_number_total             4399
_reflns_number_gt                3305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-II software'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'Bruker APEX-II software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP-3 (L.J. Farrugia (2012) J. Appl. Cryst 45, 849-854)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0761P)²+1.8954P] where P=(Fo²+2Fc²)/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         4399
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1625
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_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
O1 O 0.70235(12) 0.10244(11) 0.86870(12) 0.0257(4) Uani 1 1 d . . .
H1 H 0.6771 0.0465 0.8650 0.038 Uiso 1 1 calc R . .
C1 C 1.16880(18) 0.32265(16) 1.20118(18) 0.0281(5) Uani 1 1 d . . .
H1A H 1.2272 0.3234 1.2683 0.034 Uiso 1 1 calc R . .
C2 C 1.17553(18) 0.37250(16) 1.10719(19) 0.0284(5) Uani 1 1 d . . .
H2 H 1.2388 0.4082 1.1099 0.034 Uiso 1 1 calc R . .
C3 C 1.09076(17) 0.37094(15) 1.00874(18) 0.0249(5) Uani 1 1 d . . .
H3 H 1.0970 0.4054 0.9447 0.030 Uiso 1 1 calc R . .
C4 C 0.99652(16) 0.31980(14) 1.00205(17) 0.0204(4) Uani 1 1 d . . .
C5 C 0.90668(15) 0.31698(14) 0.89520(17) 0.0197(4) Uani 1 1 d . . .
C6 C 0.89080(15) 0.39131(14) 0.81638(17) 0.0195(4) Uani 1 1 d . . .
H6 H 0.9374 0.4456 0.8312 0.023 Uiso 1 1 calc R . .
C7 C 0.80732(15) 0.38686(14) 0.71621(17) 0.0194(4) Uani 1 1 d . . .
C8 C 0.79048(16) 0.46782(14) 0.63449(16) 0.0205(4) Uani 1 1 d . . .
C9 C 0.87652(17) 0.51021(15) 0.60670(17) 0.0247(5) Uani 1 1 d . . .
H9 H 0.9473 0.4859 0.6386 0.030 Uiso 1 1 calc R . .
C10 C 0.8605(2) 0.58741(17) 0.53323(19) 0.0324(5) Uani 1 1 d . . .
H10 H 0.9202 0.6154 0.5148 0.039 Uiso 1 1 calc R . .
C11 C 0.7583(2) 0.62412(16) 0.48648(19) 0.0340(6) Uani 1 1 d . . .
H11 H 0.7476 0.6775 0.4366 0.041 Uiso 1 1 calc R . .
C12 C 1.07629(18) 0.27172(17) 1.19657(18) 0.0288(5) Uani 1 1 d . . .
H12 H 1.0709 0.2373 1.2610 0.035 Uiso 1 1 calc R . .
C13 C 0.99103(17) 0.27037(16) 1.09860(18) 0.0261(5) Uani 1 1 d . . .
H13 H 0.9277 0.2352 1.0970 0.031 Uiso 1 1 calc R . .
C14 C 0.83678(15) 0.23880(14) 0.87298(17) 0.0204(4) Uani 1 1 d . . .
H14 H 0.8470 0.1885 0.9270 0.024 Uiso 1 1 calc R . .
C15 C 0.75248(16) 0.23188(14) 0.77437(17) 0.0207(4) Uani 1 1 d . . .
C16 C 0.73952(15) 0.30666(14) 0.69595(17) 0.0204(4) Uani 1 1 d . . .
H16 H 0.6832 0.3028 0.6272 0.024 Uiso 1 1 calc R . .
C17 C 0.67172(19) 0.58240(16) 0.51300(19) 0.0302(5) Uani 1 1 d . . .
H17 H 0.6012 0.6072 0.4810 0.036 Uiso 1 1 calc R . .
C18 C 0.68725(17) 0.50465(15) 0.58603(17) 0.0239(5) Uani 1 1 d . . .
H18 H 0.6272 0.4762 0.6032 0.029 Uiso 1 1 calc R . .
C19 C 0.67895(15) 0.14232(15) 0.75729(17) 0.0206(4) Uani 1 1 d . . .
C20 C 0.55454(16) 0.17045(15) 0.72622(18) 0.0226(4) Uani 1 1 d . . .
C21 C 0.54154(18) 0.26285(17) 0.7897(2) 0.0316(5) Uani 1 1 d . . .
H21A H 0.4653 0.2720 0.7850 0.047 Uiso 1 1 calc R . .
H21B H 0.5672 0.3182 0.7556 0.047 Uiso 1 1 calc R . .
H21C H 0.5838 0.2572 0.8689 0.047 Uiso 1 1 calc R . .
C22 C 0.48752(18) 0.09341(18) 0.7634(2) 0.0343(6) Uani 1 1 d . . .
H22A H 0.5142 0.0849 0.8452 0.051 Uiso 1 1 calc R . .
H22B H 0.4936 0.0324 0.7259 0.051 Uiso 1 1 calc R . .
H22C H 0.4118 0.1135 0.7428 0.051 Uiso 1 1 calc R . .
C23 C 0.49833(17) 0.18820(17) 0.59948(19) 0.0305(5) Uani 1 1 d . . .
H23A H 0.4915 0.1271 0.5585 0.046 Uiso 1 1 calc R . .
H23B H 0.5414 0.2332 0.5694 0.046 Uiso 1 1 calc R . .
H23C H 0.4266 0.2155 0.5903 0.046 Uiso 1 1 calc R . .
C24 C 0.71737(16) 0.06634(14) 0.68016(17) 0.0209(4) Uani 1 1 d . . .
C25 C 0.71560(19) 0.10385(17) 0.56300(18) 0.0290(5) Uani 1 1 d . . .
H25A H 0.7562 0.1642 0.5710 0.043 Uiso 1 1 calc R . .
H25B H 0.6409 0.1152 0.5182 0.043 Uiso 1 1 calc R . .
H25C H 0.7486 0.0561 0.5250 0.043 Uiso 1 1 calc R . .
C26 C 0.83564(17) 0.04071(16) 0.74061(19) 0.0296(5) Uani 1 1 d . . .
H26A H 0.8412 0.0170 0.8166 0.044 Uiso 1 1 calc R . .
H26B H 0.8807 0.0982 0.7458 0.044 Uiso 1 1 calc R . .
H26C H 0.8602 -0.0093 0.6979 0.044 Uiso 1 1 calc R . .
C27 C 0.65232(19) -0.02741(16) 0.6634(2) 0.0317(5) Uani 1 1 d . . .
H27A H 0.6856 -0.0746 0.6249 0.047 Uiso 1 1 calc R . .
H27B H 0.5783 -0.0147 0.6176 0.047 Uiso 1 1 calc R . .
H27C H 0.6515 -0.0529 0.7369 0.047 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C19 1.437(2) . ?
O1 H1 0.8400 . ?
C1 C2 1.379(3) . ?
C1 C12 1.379(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C13 1.399(3) . ?
C4 C5 1.491(3) . ?
C5 C14 1.390(3) . ?
C5 C6 1.395(3) . ?
C6 C7 1.394(3) . ?
C6 H6 0.9500 . ?
C7 C16 1.396(3) . ?
C7 C8 1.487(3) . ?
C8 C9 1.388(3) . ?
C8 C18 1.396(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 C17 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(3) . ?
C15 C19 1.544(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.594(3) . ?
C19 C24 1.596(3) . ?
C20 C22 1.530(3) . ?
C20 C21 1.540(3) . ?
C20 C23 1.549(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.533(3) . ?
C24 C25 1.536(3) . ?
C24 C26 1.541(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
C19 O1 H1 109.5 . . ?
C2 C1 C12 119.2(2) . . ?
C2 C1 H1A 120.4 . . ?
C12 C1 H1A 120.4 . . ?
C1 C2 C3 120.6(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C13 117.26(19) . . ?
C3 C4 C5 120.86(18) . . ?
C13 C4 C5 121.87(18) . . ?
C14 C5 C6 118.88(18) . . ?
C14 C5 C4 119.62(18) . . ?
C6 C5 C4 121.50(18) . . ?
C5 C6 C7 120.73(18) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C16 118.86(18) . . ?
C6 C7 C8 119.82(17) . . ?
C16 C7 C8 121.31(18) . . ?
C9 C8 C18 118.41(19) . . ?
C9 C8 C7 121.23(18) . . ?
C18 C8 C7 120.34(18) . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C17 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C17 C11 H11 120.3 . . ?
C1 C12 C13 120.5(2) . . ?
C1 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C4 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C4 C13 H13 119.4 . . ?
C15 C14 C5 122.09(19) . . ?
C15 C14 H14 119.0 . . ?
C5 C14 H14 119.0 . . ?
C14 C15 C16 117.82(18) . . ?
C14 C15 C19 118.34(18) . . ?
C16 C15 C19 123.84(18) . . ?
C7 C16 C15 121.60(18) . . ?
C7 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C11 C17 C18 120.4(2) . . ?
C11 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C8 120.5(2) . . ?
C17 C18 H18 119.7 . . ?
C8 C18 H18 119.7 . . ?
O1 C19 C15 103.15(15) . . ?
O1 C19 C20 104.26(15) . . ?
C15 C19 C20 112.11(16) . . ?
O1 C19 C24 107.69(16) . . ?
C15 C19 C24 109.21(15) . . ?
C20 C19 C24 119.00(16) . . ?
C22 C20 C21 105.96(18) . . ?
C22 C20 C23 105.91(17) . . ?
C21 C20 C23 107.25(18) . . ?
C22 C20 C19 112.17(17) . . ?
C21 C20 C19 109.41(16) . . ?
C23 C20 C19 115.59(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C25 107.55(17) . . ?
C27 C24 C26 107.49(17) . . ?
C25 C24 C26 106.30(17) . . ?
C27 C24 C19 112.93(17) . . ?
C25 C24 C19 114.75(17) . . ?
C26 C24 C19 107.40(16) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C12 C1 C2 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C13 0.1(3) . . . . ?
C2 C3 C4 C5 -178.80(19) . . . . ?
C3 C4 C5 C14 153.16(19) . . . . ?
C13 C4 C5 C14 -25.7(3) . . . . ?
C3 C4 C5 C6 -26.9(3) . . . . ?
C13 C4 C5 C6 154.31(19) . . . . ?
C14 C5 C6 C7 -0.9(3) . . . . ?
C4 C5 C6 C7 179.09(17) . . . . ?
C5 C6 C7 C16 0.1(3) . . . . ?
C5 C6 C7 C8 178.74(18) . . . . ?
C6 C7 C8 C9 44.5(3) . . . . ?
C16 C7 C8 C9 -136.8(2) . . . . ?
C6 C7 C8 C18 -133.8(2) . . . . ?
C16 C7 C8 C18 44.9(3) . . . . ?
C18 C8 C9 C10 0.3(3) . . . . ?
C7 C8 C9 C10 -178.01(19) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C17 -0.6(3) . . . . ?
C2 C1 C12 C13 0.1(3) . . . . ?
C1 C12 C13 C4 0.4(3) . . . . ?
C3 C4 C13 C12 -0.5(3) . . . . ?
C5 C4 C13 C12 178.41(19) . . . . ?
C6 C5 C14 C15 0.7(3) . . . . ?
C4 C5 C14 C15 -179.31(18) . . . . ?
C5 C14 C15 C16 0.4(3) . . . . ?
C5 C14 C15 C19 -179.91(17) . . . . ?
C6 C7 C16 C15 1.0(3) . . . . ?
C8 C7 C16 C15 -177.60(18) . . . . ?
C14 C15 C16 C7 -1.2(3) . . . . ?
C19 C15 C16 C7 179.03(18) . . . . ?
C10 C11 C17 C18 0.2(3) . . . . ?
C11 C17 C18 C8 0.5(3) . . . . ?
C9 C8 C18 C17 -0.7(3) . . . . ?
C7 C8 C18 C17 177.62(18) . . . . ?
C14 C15 C19 O1 16.4(2) . . . . ?
C16 C15 C19 O1 -163.88(17) . . . . ?
C14 C15 C19 C20 127.99(19) . . . . ?
C16 C15 C19 C20 -52.3(2) . . . . ?
C14 C15 C19 C24 -97.9(2) . . . . ?
C16 C15 C19 C24 81.8(2) . . . . ?
O1 C19 C20 C22 -41.7(2) . . . . ?
C15 C19 C20 C22 -152.56(18) . . . . ?
C24 C19 C20 C22 78.3(2) . . . . ?
O1 C19 C20 C21 75.6(2) . . . . ?
C15 C19 C20 C21 -35.3(2) . . . . ?
C24 C19 C20 C21 -164.42(17) . . . . ?
O1 C19 C20 C23 -163.23(17) . . . . ?
C15 C19 C20 C23 85.9(2) . . . . ?
C24 C19 C20 C23 -43.3(2) . . . . ?
O1 C19 C24 C27 65.8(2) . . . . ?
C15 C19 C24 C27 177.14(17) . . . . ?
C20 C19 C24 C27 -52.4(2) . . . . ?
O1 C19 C24 C25 -170.46(16) . . . . ?
C15 C19 C24 C25 -59.1(2) . . . . ?
C20 C19 C24 C25 71.3(2) . . . . ?
O1 C19 C24 C26 -52.5(2) . . . . ?
C15 C19 C24 C26 58.8(2) . . . . ?
C20 C19 C24 C26 -170.73(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.053
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1454060'
_audit_update_record             
;
2016-02-17 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        compound_2
_chemical_name_common            Cr(OR')2(THF)2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H78 Cr O4'
_chemical_formula_weight         939.24

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2611(6)
_cell_length_b                   13.5422(6)
_cell_length_c                   16.2082(6)
_cell_angle_alpha                100.689(2)
_cell_angle_beta                 102.137(2)
_cell_angle_gamma                109.316(2)
_cell_volume                     2580.86(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10477
_cell_measurement_theta_min      1.34
_cell_measurement_theta_max      26.54

_exptl_crystal_description       prisms
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9608
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16471
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.1310
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         26.54
_reflns_number_total             10477
_reflns_number_gt                5772
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-II software'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'Bruker APEX-II software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP-3 (L.J. Farrugia (2012) J. Appl. Cryst 45, 849-854)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0828P)²+0.0000P] where P=(Fo²+2Fc²)/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         10477
_refine_ls_number_parameters     635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1878
_refine_ls_wR_factor_gt          0.1561
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.35834(5) 0.15930(5) 0.25444(4) 0.0260(2) Uani 1 1 d . . .
O1 O 0.2713(2) 0.1437(2) 0.12113(17) 0.0341(7) Uani 1 1 d . C .
O2 O 0.4527(2) 0.3442(2) 0.29006(18) 0.0347(7) Uani 1 1 d . . .
O3 O 0.46497(19) 0.10060(19) 0.24016(15) 0.0178(6) Uani 1 1 d . . .
O4 O 0.2243(2) 0.1440(2) 0.28624(15) 0.0209(6) Uani 1 1 d . . .
C1 C 0.2293(4) 0.0430(4) 0.0536(3) 0.0377(11) Uani 1 1 d . . .
H5 H 0.1897 -0.0189 0.0743 0.045 Uiso 1 1 calc R A 1
H6 H 0.2905 0.0296 0.0337 0.045 Uiso 1 1 calc R A 1
C4 C 0.1914(4) 0.1967(4) 0.1024(3) 0.0453(13) Uani 1 1 d . . .
H3 H 0.1661 0.2141 0.1545 0.054 Uiso 1 1 calc R B 1
H2 H 0.2279 0.2654 0.0883 0.054 Uiso 1 1 calc R B 1
C5 C 0.5137(4) 0.4233(3) 0.3742(3) 0.0423(12) Uani 1 1 d . . .
H14 H 0.5748 0.4049 0.4053 0.051 Uiso 1 1 calc R . .
H7 H 0.4635 0.4257 0.4112 0.051 Uiso 1 1 calc R . .
C6 C 0.5607(4) 0.5314(4) 0.3548(4) 0.0523(14) Uani 1 1 d . . .
H12 H 0.5108 0.5715 0.3587 0.063 Uiso 1 1 calc R . .
H13 H 0.6357 0.5769 0.3962 0.063 Uiso 1 1 calc R . .
C7 C 0.5669(4) 0.5016(4) 0.2639(4) 0.0576(16) Uani 1 1 d . . .
H8 H 0.6364 0.4896 0.2629 0.069 Uiso 1 1 calc R . .
H11 H 0.5630 0.5584 0.2342 0.069 Uiso 1 1 calc R . .
C8 C 0.4658(4) 0.3981(4) 0.2224(3) 0.0397(12) Uani 1 1 d . . .
H10 H 0.3990 0.4139 0.2003 0.048 Uiso 1 1 calc R . .
H9 H 0.4767 0.3520 0.1727 0.048 Uiso 1 1 calc R . .
C9 C 0.5558(3) 0.0733(3) 0.2319(2) 0.0151(8) Uani 1 1 d . . .
C10 C 0.5099(3) -0.0490(3) 0.1781(2) 0.0157(8) Uani 1 1 d . . .
C11 C 0.5749(3) -0.1080(3) 0.1642(2) 0.0163(8) Uani 1 1 d . . .
H15 H 0.6538 -0.0724 0.1879 0.020 Uiso 1 1 calc R . .
C12 C 0.5304(3) -0.2168(3) 0.1175(2) 0.0169(8) Uani 1 1 d . . .
C13 C 0.4148(3) -0.2690(3) 0.0809(2) 0.0163(8) Uani 1 1 d . . .
H16 H 0.3831 -0.3431 0.0471 0.020 Uiso 1 1 calc R . .
C14 C 0.3462(3) -0.2132(3) 0.0936(2) 0.0157(8) Uani 1 1 d . . .
C15 C 0.3947(3) -0.1047(3) 0.1431(2) 0.0169(8) Uani 1 1 d . . .
H17 H 0.3474 -0.0672 0.1534 0.020 Uiso 1 1 calc R . .
C16 C 0.2224(3) -0.2674(3) 0.0576(2) 0.0159(8) Uani 1 1 d . . .
C17 C 0.1722(3) -0.3402(3) -0.0256(2) 0.0248(9) Uani 1 1 d . . .
H22 H 0.2174 -0.3564 -0.0601 0.030 Uiso 1 1 calc R . .
C18 C 0.0563(3) -0.3895(3) -0.0588(3) 0.0304(10) Uani 1 1 d . . .
H21 H 0.0227 -0.4390 -0.1159 0.036 Uiso 1 1 calc R . .
C19 C -0.0095(3) -0.3667(3) -0.0093(3) 0.0304(10) Uani 1 1 d . . .
H20 H -0.0886 -0.3995 -0.0325 0.036 Uiso 1 1 calc R . .
C20 C 0.0390(3) -0.2963(3) 0.0743(3) 0.0249(9) Uani 1 1 d . . .
H19 H -0.0064 -0.2818 0.1092 0.030 Uiso 1 1 calc R . .
C21 C 0.1533(3) -0.2474(3) 0.1065(2) 0.0210(8) Uani 1 1 d . . .
H18 H 0.1861 -0.1985 0.1639 0.025 Uiso 1 1 calc R . .
C22 C 0.6060(3) -0.2767(3) 0.1089(3) 0.0242(9) Uani 1 1 d . . .
C23 C 0.6957(3) -0.2598(3) 0.1786(3) 0.0301(10) Uani 1 1 d . . .
H27 H 0.7110 -0.2081 0.2326 0.036 Uiso 1 1 calc R . .
C24 C 0.7639(4) -0.3176(4) 0.1705(4) 0.0417(12) Uani 1 1 d . . .
H26 H 0.8249 -0.3059 0.2192 0.050 Uiso 1 1 calc R . .
C25 C 0.7435(4) -0.3915(4) 0.0925(4) 0.0488(14) Uani 1 1 d . . .
H25 H 0.7904 -0.4308 0.0871 0.059 Uiso 1 1 calc R . .
C26 C 0.6559(4) -0.4084(3) 0.0227(4) 0.0449(13) Uani 1 1 d . . .
H24 H 0.6423 -0.4595 -0.0313 0.054 Uiso 1 1 calc R . .
C27 C 0.5862(4) -0.3518(3) 0.0296(3) 0.0325(11) Uani 1 1 d . . .
H23 H 0.5254 -0.3641 -0.0194 0.039 Uiso 1 1 calc R . .
C28 C 0.6245(3) 0.0861(3) 0.3302(2) 0.0215(9) Uani 1 1 d . . .
C29 C 0.6407(3) 0.1922(3) 0.3942(2) 0.0279(10) Uani 1 1 d . . .
H28 H 0.6683 0.1900 0.4545 0.042 Uiso 1 1 calc R . .
H29 H 0.5691 0.2009 0.3861 0.042 Uiso 1 1 calc R . .
H30 H 0.6949 0.2537 0.3828 0.042 Uiso 1 1 calc R . .
C30 C 0.7422(3) 0.0845(3) 0.3445(2) 0.0255(9) Uani 1 1 d . . .
H33 H 0.7904 0.1469 0.3298 0.038 Uiso 1 1 calc R . .
H32 H 0.7379 0.0168 0.3067 0.038 Uiso 1 1 calc R . .
H31 H 0.7733 0.0887 0.4061 0.038 Uiso 1 1 calc R . .
C31 C 0.5541(3) -0.0073(3) 0.3607(2) 0.0264(9) Uani 1 1 d . . .
H34 H 0.5844 0.0069 0.4242 0.040 Uiso 1 1 calc R . .
H35 H 0.5564 -0.0760 0.3305 0.040 Uiso 1 1 calc R . .
H36 H 0.4766 -0.0126 0.3468 0.040 Uiso 1 1 calc R . .
C32 C 0.6178(3) 0.1448(3) 0.1758(2) 0.0176(8) Uani 1 1 d . . .
C33 C 0.7054(3) 0.1124(3) 0.1427(2) 0.0227(9) Uani 1 1 d . . .
H38 H 0.6686 0.0412 0.0989 0.034 Uiso 1 1 calc R . .
H37 H 0.7596 0.1083 0.1921 0.034 Uiso 1 1 calc R . .
H39 H 0.7442 0.1669 0.1159 0.034 Uiso 1 1 calc R . .
C34 C 0.6729(3) 0.2655(3) 0.2265(3) 0.0250(9) Uani 1 1 d . . .
H41 H 0.7425 0.2788 0.2706 0.038 Uiso 1 1 calc R . .
H42 H 0.6221 0.2856 0.2558 0.038 Uiso 1 1 calc R . .
H40 H 0.6894 0.3094 0.1857 0.038 Uiso 1 1 calc R . .
C35 C 0.5286(3) 0.1343(3) 0.0936(2) 0.0221(9) Uani 1 1 d . . .
H43 H 0.5647 0.1731 0.0557 0.033 Uiso 1 1 calc R . .
H45 H 0.4771 0.1659 0.1110 0.033 Uiso 1 1 calc R . .
H44 H 0.4871 0.0573 0.0617 0.033 Uiso 1 1 calc R . .
C36 C 0.1767(3) 0.1336(3) 0.3544(2) 0.0187(8) Uani 1 1 d . . .
C37 C 0.2579(3) 0.1101(3) 0.4289(2) 0.0220(9) Uani 1 1 d . . .
C38 C 0.2667(4) 0.0004(3) 0.3968(3) 0.0356(11) Uani 1 1 d . . .
H46 H 0.2735 -0.0086 0.3371 0.053 Uiso 1 1 calc R . .
H48 H 0.1996 -0.0585 0.3968 0.053 Uiso 1 1 calc R . .
H47 H 0.3327 -0.0018 0.4359 0.053 Uiso 1 1 calc R . .
C39 C 0.3750(3) 0.1989(4) 0.4515(3) 0.0378(11) Uani 1 1 d . . .
H51 H 0.4248 0.1916 0.5019 0.057 Uiso 1 1 calc R . .
H50 H 0.3708 0.2707 0.4661 0.057 Uiso 1 1 calc R . .
H49 H 0.4041 0.1911 0.4009 0.057 Uiso 1 1 calc R . .
C40 C 0.2330(3) 0.1154(3) 0.5181(2) 0.0289(10) Uani 1 1 d . . .
H52 H 0.1556 0.0670 0.5088 0.043 Uiso 1 1 calc R . .
H54 H 0.2439 0.1903 0.5464 0.043 Uiso 1 1 calc R . .
H53 H 0.2838 0.0925 0.5559 0.043 Uiso 1 1 calc R . .
C41 C 0.0529(3) 0.0418(3) 0.3096(2) 0.0239(9) Uani 1 1 d . . .
C42 C -0.0177(3) 0.0931(4) 0.2600(3) 0.0317(10) Uani 1 1 d . . .
H55 H -0.0894 0.0362 0.2231 0.047 Uiso 1 1 calc R . .
H57 H 0.0220 0.1301 0.2228 0.047 Uiso 1 1 calc R . .
H56 H -0.0309 0.1460 0.3020 0.047 Uiso 1 1 calc R . .
C43 C 0.0522(3) -0.0532(3) 0.2405(3) 0.0299(10) Uani 1 1 d . . .
H60 H -0.0250 -0.0992 0.2054 0.045 Uiso 1 1 calc R . .
H59 H 0.0859 -0.0965 0.2699 0.045 Uiso 1 1 calc R . .
H58 H 0.0952 -0.0244 0.2019 0.045 Uiso 1 1 calc R . .
C44 C -0.0090(3) -0.0091(3) 0.3708(3) 0.0294(10) Uani 1 1 d . . .
H61 H -0.0140 0.0483 0.4145 0.044 Uiso 1 1 calc R . .
H63 H 0.0319 -0.0471 0.4006 0.044 Uiso 1 1 calc R . .
H62 H -0.0844 -0.0610 0.3363 0.044 Uiso 1 1 calc R . .
C45 C 0.1683(3) 0.2435(3) 0.3930(2) 0.0182(8) Uani 1 1 d . . .
C46 C 0.1199(3) 0.2618(3) 0.4597(2) 0.0196(8) Uani 1 1 d . . .
H76 H 0.0893 0.2040 0.4839 0.024 Uiso 1 1 calc R . .
C47 C 0.1149(3) 0.3620(3) 0.4919(2) 0.0208(9) Uani 1 1 d . . .
C48 C 0.1578(3) 0.4469(3) 0.4559(2) 0.0204(8) Uani 1 1 d . . .
H70 H 0.1537 0.5154 0.4767 0.025 Uiso 1 1 calc R . .
C49 C 0.2072(3) 0.4304(3) 0.3886(2) 0.0200(8) Uani 1 1 d . . .
C50 C 0.2116(3) 0.3304(3) 0.3592(2) 0.0181(8) Uani 1 1 d . . .
H64 H 0.2455 0.3201 0.3139 0.022 Uiso 1 1 calc R . .
C51 C 0.2533(3) 0.5197(3) 0.3491(2) 0.0192(8) Uani 1 1 d . . .
C52 C 0.3130(3) 0.6259(3) 0.4007(2) 0.0233(9) Uani 1 1 d . . .
H69 H 0.3244 0.6417 0.4623 0.028 Uiso 1 1 calc R . .
C53 C 0.3566(3) 0.7095(3) 0.3644(3) 0.0249(9) Uani 1 1 d . . .
H65 H 0.3962 0.7821 0.4007 0.030 Uiso 1 1 calc R . .
C54 C 0.3421(3) 0.6868(3) 0.2753(3) 0.0269(9) Uani 1 1 d . . .
H68 H 0.3726 0.7436 0.2502 0.032 Uiso 1 1 calc R . .
C55 C 0.2835(3) 0.5820(3) 0.2228(3) 0.0273(10) Uani 1 1 d . . .
H66 H 0.2734 0.5666 0.1613 0.033 Uiso 1 1 calc R . .
C56 C 0.2388(3) 0.4983(3) 0.2594(2) 0.0240(9) Uani 1 1 d . . .
H67 H 0.1981 0.4261 0.2227 0.029 Uiso 1 1 calc R . .
C57 C 0.0638(3) 0.3775(3) 0.5651(2) 0.0198(8) Uani 1 1 d . . .
C58 C -0.0273(3) 0.2941(3) 0.5700(3) 0.0256(9) Uani 1 1 d . . .
H71 H -0.0600 0.2271 0.5251 0.031 Uiso 1 1 calc R . .
C59 C -0.0716(3) 0.3071(3) 0.6396(3) 0.0292(10) Uani 1 1 d . . .
H75 H -0.1346 0.2493 0.6418 0.035 Uiso 1 1 calc R . .
C60 C -0.0251(3) 0.4028(3) 0.7052(3) 0.0274(10) Uani 1 1 d . . .
H72 H -0.0547 0.4111 0.7534 0.033 Uiso 1 1 calc R . .
C61 C 0.0643(3) 0.4862(3) 0.7008(3) 0.0328(11) Uani 1 1 d . . .
H73 H 0.0965 0.5531 0.7458 0.039 Uiso 1 1 calc R . .
C62 C 0.1085(3) 0.4737(3) 0.6307(3) 0.0289(10) Uani 1 1 d . . .
H74 H 0.1704 0.5324 0.6282 0.035 Uiso 1 1 calc R . .
C2 C 0.0975(16) 0.1237(15) 0.0292(14) 0.044(5) Uani 0.40(3) 1 d P C 1
H2A H 0.0663 0.1639 -0.0073 0.053 Uiso 0.40(3) 1 calc PR C 1
H2B H 0.0379 0.0766 0.0487 0.053 Uiso 0.40(3) 1 calc PR C 1
C3 C 0.150(2) 0.060(3) -0.0190(17) 0.051(7) Uani 0.40(3) 1 d P C 1
H3A H 0.1906 0.1004 -0.0546 0.061 Uiso 0.40(3) 1 calc PR C 1
H3B H 0.0931 -0.0111 -0.0580 0.061 Uiso 0.40(3) 1 calc PR C 1
C82 C 0.1366(13) 0.1501(11) 0.0045(8) 0.035(4) Uani 0.60(3) 1 d P C 2
H82A H 0.0546 0.1137 -0.0083 0.042 Uiso 0.60(3) 1 calc PR C 2
H82B H 0.1523 0.2086 -0.0254 0.042 Uiso 0.60(3) 1 calc PR C 2
C83 C 0.1849(15) 0.0693(13) -0.0267(12) 0.032(3) Uani 0.60(3) 1 d P C 2
H83A H 0.1266 0.0036 -0.0709 0.039 Uiso 0.60(3) 1 calc PR C 2
H83B H 0.2451 0.1017 -0.0524 0.039 Uiso 0.60(3) 1 calc PR C 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 O3 1.870(2) . ?
Cr1 O4 1.910(2) . ?
Cr1 O1 2.160(3) . ?
Cr1 O2 2.293(3) . ?
O1 C1 1.434(5) . ?
O1 C4 1.476(5) . ?
O2 C8 1.434(5) . ?
O2 C5 1.443(5) . ?
O3 C9 1.396(4) . ?
O4 C36 1.390(4) . ?
C1 C83 1.467(16) . ?
C1 C3 1.51(3) . ?
C1 H5 0.9900 . ?
C1 H6 0.9900 . ?
C4 C2 1.437(16) . ?
C4 C82 1.512(11) . ?
C4 H3 0.9900 . ?
C4 H2 0.9900 . ?
C5 C6 1.509(6) . ?
C5 H14 0.9900 . ?
C5 H7 0.9900 . ?
C6 C7 1.481(7) . ?
C6 H12 0.9900 . ?
C6 H13 0.9900 . ?
C7 C8 1.498(7) . ?
C7 H8 0.9900 . ?
C7 H11 0.9900 . ?
C8 H10 0.9900 . ?
C8 H9 0.9900 . ?
C9 C10 1.564(5) . ?
C9 C32 1.599(4) . ?
C9 C28 1.606(5) . ?
C10 C11 1.380(5) . ?
C10 C15 1.392(5) . ?
C11 C12 1.383(5) . ?
C11 H15 0.9500 . ?
C12 C13 1.395(5) . ?
C12 C22 1.497(5) . ?
C13 C14 1.386(5) . ?
C13 H16 0.9500 . ?
C14 C15 1.392(5) . ?
C14 C16 1.488(5) . ?
C15 H17 0.9500 . ?
C16 C17 1.389(5) . ?
C16 C21 1.389(5) . ?
C17 C18 1.392(5) . ?
C17 H22 0.9500 . ?
C18 C19 1.372(5) . ?
C18 H21 0.9500 . ?
C19 C20 1.381(5) . ?
C19 H20 0.9500 . ?
C20 C21 1.373(5) . ?
C20 H19 0.9500 . ?
C21 H18 0.9500 . ?
C22 C23 1.379(6) . ?
C22 C27 1.397(5) . ?
C23 C24 1.388(5) . ?
C23 H27 0.9500 . ?
C24 C25 1.372(7) . ?
C24 H26 0.9500 . ?
C25 C26 1.362(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(6) . ?
C26 H24 0.9500 . ?
C27 H23 0.9500 . ?
C28 C29 1.529(5) . ?
C28 C30 1.536(5) . ?
C28 C31 1.537(5) . ?
C29 H28 0.9800 . ?
C29 H29 0.9800 . ?
C29 H30 0.9800 . ?
C30 H33 0.9800 . ?
C30 H32 0.9800 . ?
C30 H31 0.9800 . ?
C31 H34 0.9800 . ?
C31 H35 0.9800 . ?
C31 H36 0.9800 . ?
C32 C33 1.530(5) . ?
C32 C34 1.530(5) . ?
C32 C35 1.533(5) . ?
C33 H38 0.9800 . ?
C33 H37 0.9800 . ?
C33 H39 0.9800 . ?
C34 H41 0.9800 . ?
C34 H42 0.9800 . ?
C34 H40 0.9800 . ?
C35 H43 0.9800 . ?
C35 H45 0.9800 . ?
C35 H44 0.9800 . ?
C36 C45 1.553(5) . ?
C36 C37 1.594(5) . ?
C36 C41 1.607(5) . ?
C37 C38 1.531(5) . ?
C37 C39 1.534(6) . ?
C37 C40 1.544(5) . ?
C38 H46 0.9800 . ?
C38 H48 0.9800 . ?
C38 H47 0.9800 . ?
C39 H51 0.9800 . ?
C39 H50 0.9800 . ?
C39 H49 0.9800 . ?
C40 H52 0.9800 . ?
C40 H54 0.9800 . ?
C40 H53 0.9800 . ?
C41 C42 1.525(6) . ?
C41 C44 1.533(5) . ?
C41 C43 1.537(5) . ?
C42 H55 0.9800 . ?
C42 H57 0.9800 . ?
C42 H56 0.9800 . ?
C43 H60 0.9800 . ?
C43 H59 0.9800 . ?
C43 H58 0.9800 . ?
C44 H61 0.9800 . ?
C44 H63 0.9800 . ?
C44 H62 0.9800 . ?
C45 C50 1.392(5) . ?
C45 C46 1.394(5) . ?
C46 C47 1.389(5) . ?
C46 H76 0.9500 . ?
C47 C48 1.393(5) . ?
C47 C57 1.500(5) . ?
C48 C49 1.406(5) . ?
C48 H70 0.9500 . ?
C49 C50 1.375(5) . ?
C49 C51 1.486(5) . ?
C50 H64 0.9500 . ?
C51 C52 1.384(5) . ?
C51 C56 1.387(5) . ?
C52 C53 1.386(5) . ?
C52 H69 0.9500 . ?
C53 C54 1.377(5) . ?
C53 H65 0.9500 . ?
C54 C55 1.373(5) . ?
C54 H68 0.9500 . ?
C55 C56 1.393(5) . ?
C55 H66 0.9500 . ?
C56 H67 0.9500 . ?
C57 C62 1.375(5) . ?
C57 C58 1.382(5) . ?
C58 C59 1.386(5) . ?
C58 H71 0.9500 . ?
C59 C60 1.369(5) . ?
C59 H75 0.9500 . ?
C60 C61 1.366(5) . ?
C60 H72 0.9500 . ?
C61 C62 1.391(5) . ?
C61 H73 0.9500 . ?
C62 H74 0.9500 . ?
C2 C3 1.49(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C82 C83 1.503(17) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?

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 147.45(11) . . ?
O3 Cr1 O1 103.01(10) . . ?
O4 Cr1 O1 89.55(11) . . ?
O3 Cr1 O2 105.07(11) . . ?
O4 Cr1 O2 103.51(10) . . ?
O1 Cr1 O2 95.11(11) . . ?
C1 O1 C4 106.8(3) . . ?
C1 O1 Cr1 121.7(2) . . ?
C4 O1 Cr1 121.1(2) . . ?
C8 O2 C5 108.6(3) . . ?
C8 O2 Cr1 120.4(2) . . ?
C5 O2 Cr1 130.8(2) . . ?
C9 O3 Cr1 171.2(2) . . ?
C36 O4 Cr1 143.4(2) . . ?
O1 C1 C83 104.4(7) . . ?
O1 C1 C3 103.5(12) . . ?
C83 C1 C3 18.8(9) . . ?
O1 C1 H5 111.1 . . ?
C83 C1 H5 126.1 . . ?
C3 C1 H5 111.1 . . ?
O1 C1 H6 111.1 . . ?
C83 C1 H6 93.8 . . ?
C3 C1 H6 111.1 . . ?
H5 C1 H6 109.0 . . ?
C2 C4 O1 108.7(7) . . ?
C2 C4 C82 29.6(6) . . ?
O1 C4 C82 103.7(5) . . ?
C2 C4 H3 110.0 . . ?
O1 C4 H3 110.0 . . ?
C82 C4 H3 135.8 . . ?
C2 C4 H2 110.0 . . ?
O1 C4 H2 110.0 . . ?
C82 C4 H2 85.3 . . ?
H3 C4 H2 108.3 . . ?
O2 C5 C6 105.9(4) . . ?
O2 C5 H14 110.5 . . ?
C6 C5 H14 110.5 . . ?
O2 C5 H7 110.5 . . ?
C6 C5 H7 110.5 . . ?
H14 C5 H7 108.7 . . ?
C7 C6 C5 104.1(4) . . ?
C7 C6 H12 110.9 . . ?
C5 C6 H12 110.9 . . ?
C7 C6 H13 110.9 . . ?
C5 C6 H13 110.9 . . ?
H12 C6 H13 109.0 . . ?
C6 C7 C8 102.2(4) . . ?
C6 C7 H8 111.3 . . ?
C8 C7 H8 111.3 . . ?
C6 C7 H11 111.3 . . ?
C8 C7 H11 111.3 . . ?
H8 C7 H11 109.2 . . ?
O2 C8 C7 106.0(4) . . ?
O2 C8 H10 110.5 . . ?
C7 C8 H10 110.5 . . ?
O2 C8 H9 110.5 . . ?
C7 C8 H9 110.5 . . ?
H10 C8 H9 108.7 . . ?
O3 C9 C10 108.3(3) . . ?
O3 C9 C32 107.8(3) . . ?
C10 C9 C32 107.5(2) . . ?
O3 C9 C28 105.5(3) . . ?
C10 C9 C28 108.8(3) . . ?
C32 C9 C28 118.6(3) . . ?
C11 C10 C15 116.6(3) . . ?
C11 C10 C9 125.0(3) . . ?
C15 C10 C9 118.4(3) . . ?
C10 C11 C12 122.9(3) . . ?
C10 C11 H15 118.5 . . ?
C12 C11 H15 118.5 . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 C22 119.8(3) . . ?
C13 C12 C22 121.3(3) . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H16 119.9 . . ?
C12 C13 H16 119.9 . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 C16 121.5(3) . . ?
C15 C14 C16 119.7(3) . . ?
C14 C15 C10 122.6(3) . . ?
C14 C15 H17 118.7 . . ?
C10 C15 H17 118.7 . . ?
C17 C16 C21 117.9(3) . . ?
C17 C16 C14 121.1(3) . . ?
C21 C16 C14 121.0(3) . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H22 119.7 . . ?
C18 C17 H22 119.7 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H21 120.0 . . ?
C17 C18 H21 120.0 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H20 119.9 . . ?
C20 C19 H20 119.9 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H19 120.2 . . ?
C19 C20 H19 120.2 . . ?
C20 C21 C16 121.8(4) . . ?
C20 C21 H18 119.1 . . ?
C16 C21 H18 119.1 . . ?
C23 C22 C27 118.7(4) . . ?
C23 C22 C12 121.1(4) . . ?
C27 C22 C12 120.2(4) . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H27 119.7 . . ?
C24 C23 H27 119.7 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H26 119.9 . . ?
C23 C24 H26 119.9 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 H24 119.6 . . ?
C27 C26 H24 119.6 . . ?
C26 C27 C22 119.8(5) . . ?
C26 C27 H23 120.1 . . ?
C22 C27 H23 120.1 . . ?
C29 C28 C30 104.9(3) . . ?
C29 C28 C31 106.8(3) . . ?
C30 C28 C31 108.0(3) . . ?
C29 C28 C9 112.0(3) . . ?
C30 C28 C9 117.5(3) . . ?
C31 C28 C9 107.2(3) . . ?
C28 C29 H28 109.5 . . ?
C28 C29 H29 109.5 . . ?
H28 C29 H29 109.5 . . ?
C28 C29 H30 109.5 . . ?
H28 C29 H30 109.5 . . ?
H29 C29 H30 109.5 . . ?
C28 C30 H33 109.5 . . ?
C28 C30 H32 109.5 . . ?
H33 C30 H32 109.5 . . ?
C28 C30 H31 109.5 . . ?
H33 C30 H31 109.5 . . ?
H32 C30 H31 109.5 . . ?
C28 C31 H34 109.5 . . ?
C28 C31 H35 109.5 . . ?
H34 C31 H35 109.5 . . ?
C28 C31 H36 109.5 . . ?
H34 C31 H36 109.5 . . ?
H35 C31 H36 109.5 . . ?
C33 C32 C34 107.9(3) . . ?
C33 C32 C35 106.0(3) . . ?
C34 C32 C35 106.9(3) . . ?
C33 C32 C9 116.8(3) . . ?
C34 C32 C9 111.1(3) . . ?
C35 C32 C9 107.5(3) . . ?
C32 C33 H38 109.5 . . ?
C32 C33 H37 109.5 . . ?
H38 C33 H37 109.5 . . ?
C32 C33 H39 109.5 . . ?
H38 C33 H39 109.5 . . ?
H37 C33 H39 109.5 . . ?
C32 C34 H41 109.5 . . ?
C32 C34 H42 109.5 . . ?
H41 C34 H42 109.5 . . ?
C32 C34 H40 109.5 . . ?
H41 C34 H40 109.5 . . ?
H42 C34 H40 109.5 . . ?
C32 C35 H43 109.5 . . ?
C32 C35 H45 109.5 . . ?
H43 C35 H45 109.5 . . ?
C32 C35 H44 109.5 . . ?
H43 C35 H44 109.5 . . ?
H45 C35 H44 109.5 . . ?
O4 C36 C45 108.3(3) . . ?
O4 C36 C37 108.2(3) . . ?
C45 C36 C37 108.6(3) . . ?
O4 C36 C41 105.4(3) . . ?
C45 C36 C41 109.1(3) . . ?
C37 C36 C41 117.0(3) . . ?
C38 C37 C39 107.3(3) . . ?
C38 C37 C40 108.0(3) . . ?
C39 C37 C40 104.1(3) . . ?
C38 C37 C36 111.7(3) . . ?
C39 C37 C36 107.7(3) . . ?
C40 C37 C36 117.4(3) . . ?
C37 C38 H46 109.5 . . ?
C37 C38 H48 109.5 . . ?
H46 C38 H48 109.5 . . ?
C37 C38 H47 109.5 . . ?
H46 C38 H47 109.5 . . ?
H48 C38 H47 109.5 . . ?
C37 C39 H51 109.5 . . ?
C37 C39 H50 109.5 . . ?
H51 C39 H50 109.5 . . ?
C37 C39 H49 109.5 . . ?
H51 C39 H49 109.5 . . ?
H50 C39 H49 109.5 . . ?
C37 C40 H52 109.5 . . ?
C37 C40 H54 109.5 . . ?
H52 C40 H54 109.5 . . ?
C37 C40 H53 109.5 . . ?
H52 C40 H53 109.5 . . ?
H54 C40 H53 109.5 . . ?
C42 C41 C44 107.6(3) . . ?
C42 C41 C43 106.1(3) . . ?
C44 C41 C43 106.4(3) . . ?
C42 C41 C36 107.5(3) . . ?
C44 C41 C36 117.2(3) . . ?
C43 C41 C36 111.5(3) . . ?
C41 C42 H55 109.5 . . ?
C41 C42 H57 109.5 . . ?
H55 C42 H57 109.5 . . ?
C41 C42 H56 109.5 . . ?
H55 C42 H56 109.5 . . ?
H57 C42 H56 109.5 . . ?
C41 C43 H60 109.5 . . ?
C41 C43 H59 109.5 . . ?
H60 C43 H59 109.5 . . ?
C41 C43 H58 109.5 . . ?
H60 C43 H58 109.5 . . ?
H59 C43 H58 109.5 . . ?
C41 C44 H61 109.5 . . ?
C41 C44 H63 109.5 . . ?
H61 C44 H63 109.5 . . ?
C41 C44 H62 109.5 . . ?
H61 C44 H62 109.5 . . ?
H63 C44 H62 109.5 . . ?
C50 C45 C46 117.0(3) . . ?
C50 C45 C36 118.5(3) . . ?
C46 C45 C36 124.5(3) . . ?
C47 C46 C45 122.1(3) . . ?
C47 C46 H76 119.0 . . ?
C45 C46 H76 119.0 . . ?
C46 C47 C48 119.5(3) . . ?
C46 C47 C57 119.6(3) . . ?
C48 C47 C57 120.9(3) . . ?
C47 C48 C49 119.5(3) . . ?
C47 C48 H70 120.3 . . ?
C49 C48 H70 120.3 . . ?
C50 C49 C48 119.3(3) . . ?
C50 C49 C51 120.3(3) . . ?
C48 C49 C51 120.4(3) . . ?
C49 C50 C45 122.7(3) . . ?
C49 C50 H64 118.7 . . ?
C45 C50 H64 118.7 . . ?
C52 C51 C56 118.2(3) . . ?
C52 C51 C49 121.1(3) . . ?
C56 C51 C49 120.7(3) . . ?
C51 C52 C53 121.5(3) . . ?
C51 C52 H69 119.3 . . ?
C53 C52 H69 119.3 . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 H65 120.2 . . ?
C52 C53 H65 120.2 . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H68 120.0 . . ?
C53 C54 H68 120.0 . . ?
C54 C55 C56 120.2(3) . . ?
C54 C55 H66 119.9 . . ?
C56 C55 H66 119.9 . . ?
C51 C56 C55 120.5(4) . . ?
C51 C56 H67 119.8 . . ?
C55 C56 H67 119.8 . . ?
C62 C57 C58 118.2(3) . . ?
C62 C57 C47 120.9(3) . . ?
C58 C57 C47 120.9(3) . . ?
C57 C58 C59 120.8(4) . . ?
C57 C58 H71 119.6 . . ?
C59 C58 H71 119.6 . . ?
C60 C59 C58 120.4(4) . . ?
C60 C59 H75 119.8 . . ?
C58 C59 H75 119.8 . . ?
C61 C60 C59 119.4(3) . . ?
C61 C60 H72 120.3 . . ?
C59 C60 H72 120.3 . . ?
C60 C61 C62 120.3(4) . . ?
C60 C61 H73 119.9 . . ?
C62 C61 H73 119.9 . . ?
C57 C62 C61 120.9(4) . . ?
C57 C62 H74 119.5 . . ?
C61 C62 H74 119.5 . . ?
C4 C2 C3 101.4(14) . . ?
C4 C2 H2A 111.5 . . ?
C3 C2 H2A 111.5 . . ?
C4 C2 H2B 111.5 . . ?
C3 C2 H2B 111.5 . . ?
H2A C2 H2B 109.3 . . ?
C2 C3 C1 103.3(16) . . ?
C2 C3 H3A 111.1 . . ?
C1 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C1 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C83 C82 C4 106.7(9) . . ?
C83 C82 H82A 110.4 . . ?
C4 C82 H82A 110.4 . . ?
C83 C82 H82B 110.4 . . ?
C4 C82 H82B 110.4 . . ?
H82A C82 H82B 108.6 . . ?
C1 C83 C82 103.6(11) . . ?
C1 C83 H83A 111.1 . . ?
C82 C83 H83A 111.1 . . ?
C1 C83 H83B 111.1 . . ?
C82 C83 H83B 111.1 . . ?
H83A C83 H83B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cr1 O1 C1 49.7(3) . . . . ?
O4 Cr1 O1 C1 -100.0(3) . . . . ?
O2 Cr1 O1 C1 156.5(3) . . . . ?
O3 Cr1 O1 C4 -169.9(3) . . . . ?
O4 Cr1 O1 C4 40.4(3) . . . . ?
O2 Cr1 O1 C4 -63.1(3) . . . . ?
O3 Cr1 O2 C8 85.3(3) . . . . ?
O4 Cr1 O2 C8 -110.4(3) . . . . ?
O1 Cr1 O2 C8 -19.6(3) . . . . ?
O3 Cr1 O2 C5 -89.1(3) . . . . ?
O4 Cr1 O2 C5 75.1(4) . . . . ?
O1 Cr1 O2 C5 165.9(3) . . . . ?
O4 Cr1 O3 C9 -153.6(14) . . . . ?
O1 Cr1 O3 C9 96.1(14) . . . . ?
O2 Cr1 O3 C9 -3.0(15) . . . . ?
O3 Cr1 O4 C36 59.7(4) . . . . ?
O1 Cr1 O4 C36 173.6(4) . . . . ?
O2 Cr1 O4 C36 -91.2(4) . . . . ?
C4 O1 C1 C83 39.1(7) . . . . ?
Cr1 O1 C1 C83 -175.7(7) . . . . ?
C4 O1 C1 C3 19.7(11) . . . . ?
Cr1 O1 C1 C3 164.9(11) . . . . ?
C1 O1 C4 C2 5.2(12) . . . . ?
Cr1 O1 C4 C2 -140.3(12) . . . . ?
C1 O1 C4 C82 -25.2(9) . . . . ?
Cr1 O1 C4 C82 -170.7(8) . . . . ?
C8 O2 C5 C6 3.0(5) . . . . ?
Cr1 O2 C5 C6 178.0(3) . . . . ?
O2 C5 C6 C7 -24.4(5) . . . . ?
C5 C6 C7 C8 35.2(5) . . . . ?
C5 O2 C8 C7 19.4(5) . . . . ?
Cr1 O2 C8 C7 -156.2(3) . . . . ?
C6 C7 C8 O2 -34.1(5) . . . . ?
Cr1 O3 C9 C10 -158.8(13) . . . . ?
Cr1 O3 C9 C32 -42.7(15) . . . . ?
Cr1 O3 C9 C28 84.9(15) . . . . ?
O3 C9 C10 C11 -173.1(3) . . . . ?
C32 C9 C10 C11 70.6(4) . . . . ?
C28 C9 C10 C11 -58.9(4) . . . . ?
O3 C9 C10 C15 5.0(4) . . . . ?
C32 C9 C10 C15 -111.3(3) . . . . ?
C28 C9 C10 C15 119.2(3) . . . . ?
C15 C10 C11 C12 0.6(5) . . . . ?
C9 C10 C11 C12 178.8(3) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C10 C11 C12 C22 -177.1(3) . . . . ?
C11 C12 C13 C14 -1.8(5) . . . . ?
C22 C12 C13 C14 176.7(3) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C12 C13 C14 C16 -178.2(3) . . . . ?
C13 C14 C15 C10 2.0(5) . . . . ?
C16 C14 C15 C10 -179.5(3) . . . . ?
C11 C10 C15 C14 -2.4(5) . . . . ?
C9 C10 C15 C14 179.3(3) . . . . ?
C13 C14 C16 C17 -40.3(5) . . . . ?
C15 C14 C16 C17 141.3(3) . . . . ?
C13 C14 C16 C21 139.2(3) . . . . ?
C15 C14 C16 C21 -39.2(5) . . . . ?
C21 C16 C17 C18 1.2(5) . . . . ?
C14 C16 C17 C18 -179.4(3) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C18 C19 C20 C21 1.5(6) . . . . ?
C19 C20 C21 C16 -0.6(6) . . . . ?
C17 C16 C21 C20 -0.8(5) . . . . ?
C14 C16 C21 C20 179.8(3) . . . . ?
C11 C12 C22 C23 39.7(5) . . . . ?
C13 C12 C22 C23 -138.7(4) . . . . ?
C11 C12 C22 C27 -140.7(3) . . . . ?
C13 C12 C22 C27 40.8(5) . . . . ?
C27 C22 C23 C24 -1.0(5) . . . . ?
C12 C22 C23 C24 178.5(3) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C24 C25 C26 C27 -0.2(7) . . . . ?
C25 C26 C27 C22 0.0(6) . . . . ?
C23 C22 C27 C26 0.7(5) . . . . ?
C12 C22 C27 C26 -178.9(3) . . . . ?
O3 C9 C28 C29 -46.0(4) . . . . ?
C10 C9 C28 C29 -162.0(3) . . . . ?
C32 C9 C28 C29 74.8(4) . . . . ?
O3 C9 C28 C30 -167.6(3) . . . . ?
C10 C9 C28 C30 76.4(4) . . . . ?
C32 C9 C28 C30 -46.7(4) . . . . ?
O3 C9 C28 C31 70.8(3) . . . . ?
C10 C9 C28 C31 -45.2(3) . . . . ?
C32 C9 C28 C31 -168.4(3) . . . . ?
O3 C9 C32 C33 -168.0(3) . . . . ?
C10 C9 C32 C33 -51.5(4) . . . . ?
C28 C9 C32 C33 72.3(4) . . . . ?
O3 C9 C32 C34 67.6(4) . . . . ?
C10 C9 C32 C34 -175.9(3) . . . . ?
C28 C9 C32 C34 -52.1(4) . . . . ?
O3 C9 C32 C35 -49.1(3) . . . . ?
C10 C9 C32 C35 67.4(3) . . . . ?
C28 C9 C32 C35 -168.8(3) . . . . ?
Cr1 O4 C36 C45 105.9(4) . . . . ?
Cr1 O4 C36 C37 -11.6(5) . . . . ?
Cr1 O4 C36 C41 -137.5(3) . . . . ?
O4 C36 C37 C38 -65.0(4) . . . . ?
C45 C36 C37 C38 177.7(3) . . . . ?
C41 C36 C37 C38 53.8(4) . . . . ?
O4 C36 C37 C39 52.6(4) . . . . ?
C45 C36 C37 C39 -64.7(3) . . . . ?
C41 C36 C37 C39 171.4(3) . . . . ?
O4 C36 C37 C40 169.5(3) . . . . ?
C45 C36 C37 C40 52.2(4) . . . . ?
C41 C36 C37 C40 -71.7(4) . . . . ?
O4 C36 C41 C42 -74.6(3) . . . . ?
C45 C36 C41 C42 41.5(3) . . . . ?
C37 C36 C41 C42 165.2(3) . . . . ?
O4 C36 C41 C44 164.2(3) . . . . ?
C45 C36 C41 C44 -79.7(4) . . . . ?
C37 C36 C41 C44 43.9(4) . . . . ?
O4 C36 C41 C43 41.3(4) . . . . ?
C45 C36 C41 C43 157.3(3) . . . . ?
C37 C36 C41 C43 -79.0(4) . . . . ?
O4 C36 C45 C50 -3.0(4) . . . . ?
C37 C36 C45 C50 114.2(3) . . . . ?
C41 C36 C45 C50 -117.3(3) . . . . ?
O4 C36 C45 C46 176.8(3) . . . . ?
C37 C36 C45 C46 -66.0(4) . . . . ?
C41 C36 C45 C46 62.6(4) . . . . ?
C50 C45 C46 C47 -0.3(5) . . . . ?
C36 C45 C46 C47 179.8(4) . . . . ?
C45 C46 C47 C48 1.0(6) . . . . ?
C45 C46 C47 C57 -178.7(3) . . . . ?
C46 C47 C48 C49 -1.1(6) . . . . ?
C57 C47 C48 C49 178.7(3) . . . . ?
C47 C48 C49 C50 0.4(6) . . . . ?
C47 C48 C49 C51 179.9(3) . . . . ?
C48 C49 C50 C45 0.3(6) . . . . ?
C51 C49 C50 C45 -179.1(3) . . . . ?
C46 C45 C50 C49 -0.4(5) . . . . ?
C36 C45 C50 C49 179.5(3) . . . . ?
C50 C49 C51 C52 -139.6(4) . . . . ?
C48 C49 C51 C52 41.0(5) . . . . ?
C50 C49 C51 C56 39.5(5) . . . . ?
C48 C49 C51 C56 -139.9(4) . . . . ?
C56 C51 C52 C53 0.7(6) . . . . ?
C49 C51 C52 C53 179.8(3) . . . . ?
C51 C52 C53 C54 -1.1(6) . . . . ?
C52 C53 C54 C55 0.8(6) . . . . ?
C53 C54 C55 C56 -0.2(6) . . . . ?
C52 C51 C56 C55 0.0(6) . . . . ?
C49 C51 C56 C55 -179.1(3) . . . . ?
C54 C55 C56 C51 -0.2(6) . . . . ?
C46 C47 C57 C62 141.7(4) . . . . ?
C48 C47 C57 C62 -38.0(6) . . . . ?
C46 C47 C57 C58 -36.2(5) . . . . ?
C48 C47 C57 C58 144.0(4) . . . . ?
C62 C57 C58 C59 -0.6(6) . . . . ?
C47 C57 C58 C59 177.4(4) . . . . ?
C57 C58 C59 C60 -0.5(6) . . . . ?
C58 C59 C60 C61 1.2(6) . . . . ?
C59 C60 C61 C62 -0.7(7) . . . . ?
C58 C57 C62 C61 1.0(6) . . . . ?
C47 C57 C62 C61 -177.0(4) . . . . ?
C60 C61 C62 C57 -0.4(7) . . . . ?
O1 C4 C2 C3 -27.9(16) . . . . ?
C82 C4 C2 C3 57.0(18) . . . . ?
C4 C2 C3 C1 39.4(17) . . . . ?
O1 C1 C3 C2 -37.0(16) . . . . ?
C83 C1 C3 C2 -132(6) . . . . ?
C2 C4 C82 C83 -101(2) . . . . ?
O1 C4 C82 C83 2.4(11) . . . . ?
O1 C1 C83 C82 -36.2(9) . . . . ?
C3 C1 C83 C82 54(5) . . . . ?
C4 C82 C83 C1 20.4(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        26.54
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.072
