data_CRYSTALS_cif 
_audit_creation_date        07-05-24
_audit_creation_method CRYSTALS_ver_12.84

_chemical_name_systematic         ?
_chemical_melting_point           ?

_cell_length_a                    10.6100(16)
_cell_length_b                    24.260(7)
_cell_length_c                    14.354(4)
_cell_angle_alpha                 90
_cell_angle_beta                  107.978(17)
_cell_angle_gamma                 90
_cell_volume                      3514.2(14)
 
_symmetry_cell_setting            'Monoclinic' 
_symmetry_space_group_name_H-M    'P 1 21/n 1 ' 
_symmetry_space_group_name_Hall   '?' 
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 '-x+1/2,y+1/2,-z+1/2'
 'x+1/2,-y+1/2,z+1/2'

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
 C       0.0033   0.0016   2.3100  20.8439   1.0200  10.2075   1.5886   0.5687
   0.8650  51.6512   0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 H       0.0000   0.0000   0.4930  10.5109   0.3229  26.1257   0.1402   3.1424
   0.0408  57.7998   0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Cr      0.3209   0.6236  10.6406   6.1038   7.3537   0.3920   3.3240  20.2626
   1.4922  98.7399   1.1832 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 N       0.0061   0.0033  12.2126   0.0057   3.1322   9.8933   2.0125  28.9975
   1.1663   0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 O       0.0106   0.0060   3.0485  13.2771   2.2868   5.7011   1.5463   0.3239
   0.8670  32.9089   0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 
 
_cell_formula_units_Z                    4

# Given Formula = C44H26 Cr2 O8 
# Dc =      1.49 Fooo =   1608.00 Mu =      6.76 M =    786.68
# Found Formula = C44H26 Cr2 O8 
# Dc =      1.49 FOOO =   1608.00 Mu =      6.76 M =    786.68

_chemical_formula_sum             'C44 H26 Cr2 O8'
_chemical_formula_moiety          'C44 H26 Cr2 O8'
_chemical_compound_source                ?
_chemical_formula_weight            786.68
 
 
_cell_measurement_reflns_used           51
_cell_measurement_theta_min              5
_cell_measurement_theta_max             14
_cell_measurement_temperature          120
 
_exptl_crystal_description        'stick' 
_exptl_crystal_colour             'orange' 
_exptl_crystal_size_min           0.03 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_max           0.45 
 
_exptl_crystal_density_diffrn     1.487 
_exptl_crystal_density_meas       ? 
# Non-dispersive F(000): 
_exptl_crystal_F_000              1608 
_exptl_absorpt_coefficient_mu     0.676 
 
# Sheldrick geometric approximatio 0.90 0.98 
_exptl_absorpt_correction_type    refdelf 
_exptl_absorpt_process_details    'DIFABS (Walker & Stuart, 1983)' 
_exptl_absorpt_correction_T_min   0.94 
_exptl_absorpt_correction_T_max   0.98 
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type   'Nonius KappaCCD' 
_diffrn_radiation_monochromator   'graphite' 
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71073
_diffrn_measurement_method        ω 
 
# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection        'COLLECT (Nonius, 1997-2001).' 
_computing_cell_refinement        'EvalCCD' 
_computing_data_reduction         'EvalCCD' 
_computing_structure_solution     'SIR92 (Altomare et al., 1994)' 
_computing_structure_refinement   'CRYSTALS (Betteridge et al., 2003)' 
_computing_publication_material   'CRYSTALS (Betteridge et al., 2003)' 
_computing_molecular_graphics     'CAMERON (Watkin et al., 1996)' 
 
_diffrn_standards_interval_time   ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         ? 
 
_diffrn_ambient_temperature        120
_diffrn_reflns_number             22217 
_reflns_number_total              5931 
_diffrn_reflns_av_R_equivalents   0.139 
 
_diffrn_reflns_theta_min          2.107 
_diffrn_reflns_theta_max          26.016 
_diffrn_measured_fraction_theta_max 0.968 
 
_diffrn_reflns_theta_full         25.236 
_diffrn_measured_fraction_theta_full 0.976 
 
 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -29 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        17 
_reflns_limit_h_min               -12 
_reflns_limit_h_max               12 
_reflns_limit_k_min               0 
_reflns_limit_k_max               29 
_reflns_limit_l_min               0 
_reflns_limit_l_max               17 
 
_atom_sites_solution_primary      direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens    geom
 
_refine_diff_density_min          -1.47 
_refine_diff_density_max          1.52 
 
 
_refine_ls_number_reflns          2885 
_refine_ls_number_restraints      0 
_refine_ls_number_parameters      227 
 
#_refine_ls_R_factor_ref 0.0842 
_refine_ls_wR_factor_ref          0.0875 
_refine_ls_goodness_of_fit_ref    1.0468 
 
#_reflns_number_all 6690 
_refine_ls_R_factor_all           0.1592 
_refine_ls_wR_factor_all          0.1775 
 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors:
_reflns_threshold_expression      I>3.0σ(I)
_reflns_number_gt                 2885 
_refine_ls_R_factor_gt            0.0842 
_refine_ls_wR_factor_gt           0.0875 
 
_refine_ls_shift/su_max           0.000533 
 
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration  '.' 
 
 
_refine_ls_structure_factor_coef  F 
_refine_ls_matrix_type            full
_refine_ls_hydrogen_treatment     constr         # none, undef, noref, refall,
                                                 # refxyz, refU, constr or mixed
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.506 0.517 0.233 
;
 
 
 
# Check this file using the IUCr facility at: 
# http://checkcif.iucr.org/ 
 
# The content below is held in the file 'script/refcif.dat'. This is a text 
# file which you may edit to reflect local conditions. 
# Items which need looking at are represented by a '?'. 
# Items for which there are choices are prefixed with 'choose from'. 
 
_publ_contact_letter 
; 
; 
_publ_contact_author_name         'Eric Rose' 
_publ_contact_author_address 
; 
Laboratoire de Chimie Organique, Equipe
Organométalliques et Synthèse Organique 
UMR CNRS 7611, Université Pierre et Marie Curie-Paris6,
Tour 44 - 1er étage, 4, Place Jussieu, 
75252 Paris Cedex 05, France
; 
 
_publ_contact_author_phone        '' 
_publ_contact_author_fax          '' 
_publ_contact_author_email        'rose@ccr.jussieu.fr' 
_publ_requested_journal           'Organometallics' 
_publ_requested_category          EO # choose from: FI FM FO CI CM CO AD 
_publ_requested_coeditor_name     '' 
 
_publ_section_title 
# Title of paper - generally just the systematic or trivial name 
; 
(eta6-Arene)tricarbonylchromium and ferrocene
complexes linked to binaphthyl derivatives.
; 
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary. 
loop_ 
 _publ_author_name 
 _publ_author_address 
 _publ_author_footnote 
 'Romain Germaneau' # Author 1 
; 
Laboratoire de Chimie Organique, Equipe
Organométalliques et Synthèse Organique 
UMR CNRS 7611, Université Pierre et Marie Curie-Paris6,
Tour 44 - 1er étage, 4, Place Jussieu, 
75252 Paris Cedex 05, France
; 
; 
 ? # Footnote for author 1 
; 
 'René Chavignon' # Author 2 
; 
Laboratoire de Chimie Organique, Equipe
Organométalliques et Synthèse Organique 
UMR CNRS 7611, Université Pierre et Marie Curie-Paris6,
Tour 44 - 1er étage, 4, Place Jussieu, 
75252 Paris Cedex 05, France
; 
; 
 ? # Footnote 2 
; 
 'Jean-Philippe Tranchier' # Author 2 
; 
Laboratoire de Chimie Organique, Equipe
Organométalliques et Synthèse Organique 
UMR CNRS 7611, Université Pierre et Marie Curie-Paris6,
Tour 44 - 1er étage, 4, Place Jussieu, 
75252 Paris Cedex 05, France
; 
; 
 ? # Footnote 2 
; 
 'Françoise Rose-Munch' # Author 2 
; 
Laboratoire de Chimie Organique, Equipe
Organométalliques et Synthèse Organique 
UMR CNRS 7611, Université Pierre et Marie Curie-Paris6,
Tour 44 - 1er étage, 4, Place Jussieu, 
75252 Paris Cedex 05, France
; 
; 
 ? # Footnote 2 
; 
 'Eric Rose' # Author 2 
; 
Laboratoire de Chimie Organique, Equipe
Organométalliques et Synthèse Organique 
UMR CNRS 7611, Université Pierre et Marie Curie-Paris6,
Tour 44 - 1er étage, 4, Place Jussieu, 
75252 Paris Cedex 05, France
; 
; 
 ? # Footnote 2 
; 
 'Mayeul Collot' # Author 2 
; 
Laboratoire de Chimie Organique, Equipe
Organométalliques et Synthèse Organique 
UMR CNRS 7611, Université Pierre et Marie Curie-Paris6,
Tour 44 - 1er étage, 4, Place Jussieu, 
75252 Paris Cedex 05, France
; 
; 
 ? # Footnote 2 
; 
 'Carine Duhayon' # Author 2 
; 
Laboratoire de Chimie de Coordination
205 route de Narbonne
31077 Toulouse Cedex 04, FRANCE
; 
; 
 ? # Footnote 2 
;  
 
_publ_section_abstract 
# Text of the abstract 
# (a) The Abstract must be self-contained and comprehensible 
# without the rest of the paper. This means no references 
# to atom names or to compound numbers; compounds must be 
# identified as the title compound, or by name or by some other 
# means such as derivatives of each other (e.g. "the 
# corresponding ketone"). 
# (b) The chemical formula of "the title compound" must be given. 
# (c) Any crystallographic molecular symmetry should be 
# mentioned, and also the presence of more than one molecule 
# in the asymmetric unit (i.e. anything other than Z'=1). 
; 
? 
; 
_publ_section_comment 
# Text of the paper 
# Note that atoms are referenced as N2, not N(2) or N~2~ 
# If text containing () occur within (), the outer ones should be [] 
# Figures should be referenced as Fih. 
; 
? 
; 
_publ_section_acknowledgements    # Acknowledgments 
; 
? 
; 
_publ_section_figure_captions 
# Captions to figures - Start each caption on a new line after a blank line 
; 
; 
 
_publ_section_exptl_refinement 
# Some potentially useful phrases are donated by Bill Clegg: 
; 
 
The H atoms were all located in a difference map, but those 
attached to carbon atoms were repositioned geometrically. 
The H atoms were initially refined with soft restraints on the 
bond lengths and angles to regularise their geometry 
(C---H in the range 0.93--0.98, 
N---H in the range 0.86--0.89 
N---H to 0.86 
O---H = 0.82 
Å) 
and 
Uiso(H) (in the range 1.2-1.5 times Ueq of the parent atom), 
after which the positions were refined with riding constraints. 
 
; 
 
_publ_section_exptl_prep 
# Brief details or a reference. Include solvent if known 
; 
? 
; 
 
 
# PROCESSING SUMMARY (IUCr Office Use Only): 
_journal_date_recd_electronic     ? 
_journal_date_to_coeditor         ? 
_journal_date_from_coeditor       ? 
_journal_date_accepted            ? 
_journal_date_printers_first      ? 
_journal_date_printers_final      ? 
_journal_date_proofs_out          ? 
_journal_date_proofs_in           ? 
_journal_coeditor_name            ? 
_journal_coeditor_code            ? 
_journal_coeditor_notes           ? 
_journal_techeditor_code          ? 
_journal_techeditor_notes         ? 
_journal_coden_ASTM               ? 
_journal_name_full                ? 
_journal_year                     ? 
_journal_volume                   ? 
_journal_issue                    ? 
_journal_page_first               ? 
_journal_page_last                ? 
_journal_suppl_publ_number        ? 
_journal_suppl_publ_pages         ? 
 
# End of 'script/refcif.dat' 
 
 
 
# Insert your own references if required - in alphabetical order 
_publ_section_references 
; 
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C., 
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. 
 
Betteridge, P.W., Carruthers, J.R., Cooper, R.I., 
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. 
 
Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R., 
Munksgaard, Copenhagen, 291-294. 
 
Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands. 
 
Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, 
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. 
New York: Academic Press. 
 
Prince, E. 
Mathematical Techniques in Crystallography 
and Materials Science 
Springer-Verlag, New York, 1982. 
 
Walker, N., & Stuart, (1983). D. Acta Cryst, A39, 158-166. 
 
Watkin D.J. (1994). 
Acta Cryst, A50, 411-437. 
 
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical 
Crystallography Laboratory, Oxford, UK. 
; 

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cr1 Cr 0.43660(18) 0.30008(8) 0.63221(12) 0.0395 1.0000 Uani . . . . . . 
Cr1' Cr -0.18335(13) 0.52196(6) -0.32709(10) 0.0168 1.0000 Uani . . . . . . 
C1 C 0.4602(7) 0.3327(3) 0.0864(5) 0.0107(15) 1.0000 Uiso . . . . . . 
C2 C 0.4891(8) 0.3427(3) 0.1860(6) 0.0139(16) 1.0000 Uiso . . . . . . 
C3 C 0.4946(7) 0.2982(3) 0.2516(6) 0.0165(17) 1.0000 Uiso . . . . . . 
C4 C 0.4758(8) 0.2449(4) 0.2173(6) 0.0222(19) 1.0000 Uiso . . . . . . 
C5 C 0.4481(8) 0.2336(4) 0.1152(6) 0.0199(18) 1.0000 Uiso . . . . . . 
C6 C 0.4275(10) 0.1801(4) 0.0804(7) 0.031(2) 1.0000 Uiso . . . . . . 
C7 C 0.3950(10) 0.1700(4) -0.0178(7) 0.035(2) 1.0000 Uiso . . . . . . 
C8 C 0.3856(10) 0.2131(4) -0.0850(8) 0.037(2) 1.0000 Uiso . . . . . . 
C9 C 0.4069(8) 0.2662(4) -0.0508(6) 0.0227(19) 1.0000 Uiso . . . . . . 
C10 C 0.4397(8) 0.2786(3) 0.0508(6) 0.0158(17) 1.0000 Uiso . . . . . . 
C11 C 0.5642(9) 0.3211(4) 0.5443(6) 0.025(2) 1.0000 Uiso . . . . . . 
C12 C 0.6257(10) 0.2797(5) 0.6088(8) 0.040(3) 1.0000 Uiso . . . . . . 
C13 C 0.6480(12) 0.2869(5) 0.7102(9) 0.051(3) 1.0000 Uiso . . . . . . 
C14 C 0.6067(10) 0.3335(4) 0.7461(8) 0.037(2) 1.0000 Uiso . . . . . . 
C15 C 0.5488(11) 0.3751(5) 0.6819(8) 0.042(3) 1.0000 Uiso . . . . . . 
C16 C 0.5287(10) 0.3700(4) 0.5814(7) 0.035(2) 1.0000 Uiso . . . . . . 
C17 C 0.5411(8) 0.3150(3) 0.4401(6) 0.0195(18) 1.0000 Uiso . . . . . . 
C18 C 0.5196(8) 0.3079(4) 0.3549(6) 0.0210(19) 1.0000 Uiso . . . . . . 
C19 C 0.6432(8) 0.4080(4) 0.2729(6) 0.0190(18) 1.0000 Uiso . . . . . . 
C21 C 0.3072(10) 0.2811(4) 0.5175(7) 0.036(2) 1.0000 Uiso . . . . . . 
C22 C 0.3159(14) 0.3213(6) 0.6871(10) 0.062(4) 1.0000 Uiso . . . . . . 
C23 C 0.4267(14) 0.2310(6) 0.6771(10) 0.060(3) 1.0000 Uiso . . . . . . 
C1' C 0.4561(7) 0.3802(3) 0.0181(5) 0.0112(16) 1.0000 Uiso . . . . . . 
C2' C 0.3422(7) 0.4086(3) -0.0251(5) 0.0130(16) 1.0000 Uiso . . . . . . 
C3' C 0.3390(7) 0.4522(3) -0.0907(6) 0.0145(16) 1.0000 Uiso . . . . . . 
C4' C 0.4518(7) 0.4663(3) -0.1130(6) 0.0151(17) 1.0000 Uiso . . . . . . 
C5' C 0.5704(7) 0.4386(3) -0.0718(5) 0.0133(16) 1.0000 Uiso . . . . . . 
C6' C 0.6873(8) 0.4535(4) -0.0940(6) 0.0208(18) 1.0000 Uiso . . . . . . 
C7' C 0.8034(9) 0.4253(4) -0.0525(6) 0.026(2) 1.0000 Uiso . . . . . . 
C8' C 0.8049(8) 0.3812(4) 0.0093(6) 0.0200(18) 1.0000 Uiso . . . . . . 
C9' C 0.6964(8) 0.3660(4) 0.0336(6) 0.0198(18) 1.0000 Uiso . . . . . . 
C10' C 0.5745(7) 0.3938(3) -0.0058(5) 0.0116(16) 1.0000 Uiso . . . . . . 
C11' C 0.0120(7) 0.5437(3) -0.2231(6) 0.0144(16) 1.0000 Uiso . . . . . . 
C12' C 0.0002(8) 0.5679(3) -0.3135(6) 0.0180(17) 1.0000 Uiso . . . . . . 
C13' C -0.1092(9) 0.6022(4) -0.3588(7) 0.0237(19) 1.0000 Uiso . . . . . . 
C14' C -0.2054(9) 0.6119(4) -0.3130(7) 0.027(2) 1.0000 Uiso . . . . . . 
C15' C -0.1951(8) 0.5883(3) -0.2226(6) 0.0186(18) 1.0000 Uiso . . . . . . 
C16' C -0.0863(7) 0.5540(3) -0.1757(6) 0.0149(17) 1.0000 Uiso . . . . . . 
C17' C 0.1227(8) 0.5087(3) -0.1769(6) 0.0154(17) 1.0000 Uiso . . . . . . 
C18' C 0.2179(8) 0.4823(4) -0.1359(6) 0.0178(17) 1.0000 Uiso . . . . . . 
C19' C 0.1378(8) 0.3621(4) -0.0672(6) 0.0230(19) 1.0000 Uiso . . . . . . 
C21' C -0.1869(10) 0.4947(4) -0.4474(8) 0.035(2) 1.0000 Uiso . . . . . . 
C22' C -0.1556(9) 0.4498(4) -0.2827(7) 0.0238(19) 1.0000 Uiso . . . . . . 
C23' C -0.3658(8) 0.5120(4) -0.3622(6) 0.024(2) 1.0000 Uiso . . . . . . 
O21 O 0.2292(7) 0.2684(3) 0.4468(5) 0.0397(18) 1.0000 Uiso . . . . . . 
O22 O 0.2381(10) 0.3370(4) 0.7268(7) 0.071(3) 1.0000 Uiso . . . . . . 
O23 O 0.4273(10) 0.1836(4) 0.7070(7) 0.073(3) 1.0000 Uiso . . . . . . 
O24 O 0.5060(5) 0.3950(2) 0.2204(4) 0.0150(12) 1.0000 Uiso . . . . . . 
O21' O -0.1835(7) 0.4772(3) -0.5236(5) 0.0450(18) 1.0000 Uiso . . . . . . 
O22' O -0.1341(6) 0.4056(3) -0.2559(5) 0.0313(15) 1.0000 Uiso . . . . . . 
O23' O -0.4766(7) 0.5075(3) -0.3824(5) 0.0378(17) 1.0000 Uiso . . . . . . 
O24' O 0.2313(5) 0.3970(2) 0.0026(4) 0.0188(12) 1.0000 Uiso . . . . . . 
H41 H 0.4817 0.2161 0.2605 0.0260 1.0000 Uiso R . . . . . 
H61 H 0.4360 0.1509 0.1237 0.0360 1.0000 Uiso R . . . . . 
H71 H 0.3793 0.1342 -0.0406 0.0459 1.0000 Uiso R . . . . . 
H81 H 0.3651 0.2057 -0.1511 0.0419 1.0000 Uiso R . . . . . 
H91 H 0.3999 0.2945 -0.0954 0.0270 1.0000 Uiso R . . . . . 
H121 H 0.6370 0.2433 0.5832 0.0579 1.0000 Uiso R . . . . . 
H131 H 0.6737 0.2548 0.7528 0.0660 1.0000 Uiso R . . . . . 
H141 H 0.6072 0.3348 0.8140 0.0481 1.0000 Uiso R . . . . . 
H151 H 0.5100 0.4060 0.7070 0.0529 1.0000 Uiso R . . . . . 
H161 H 0.4742 0.3972 0.5369 0.0420 1.0000 Uiso R . . . . . 
H191 H 0.6475 0.4445 0.2993 0.0269 1.0000 Uiso R . . . . . 
H192 H 0.6949 0.4067 0.2290 0.0270 1.0000 Uiso R . . . . . 
H193 H 0.6781 0.3824 0.3251 0.0270 1.0000 Uiso R . . . . . 
H341 H 0.4494 0.4946 -0.1568 0.0198 1.0000 Uiso R . . . . . 
H361 H 0.6857 0.4827 -0.1359 0.0249 1.0000 Uiso R . . . . . 
H371 H 0.8797 0.4351 -0.0665 0.0290 1.0000 Uiso R . . . . . 
H381 H 0.8833 0.3616 0.0348 0.0249 1.0000 Uiso R . . . . . 
H391 H 0.7015 0.3371 0.0765 0.0219 1.0000 Uiso R . . . . . 
H421 H 0.0595 0.5566 -0.3497 0.0229 1.0000 Uiso R . . . . . 
H431 H -0.1223 0.6145 -0.4253 0.0280 1.0000 Uiso R . . . . . 
H441 H -0.2877 0.6301 -0.3489 0.0310 1.0000 Uiso R . . . . . 
H451 H -0.2680 0.5913 -0.1956 0.0210 1.0000 Uiso R . . . . . 
H461 H -0.0852 0.5331 -0.1177 0.0171 1.0000 Uiso R . . . . . 
H491 H 0.0586 0.3583 -0.0490 0.0358 1.0000 Uiso R . . . . . 
H492 H 0.1165 0.3789 -0.1304 0.0360 1.0000 Uiso R . . . . . 
H493 H 0.1762 0.3267 -0.0695 0.0360 1.0000 Uiso R . . . . . 

_refine_ls_extinction_method 
    'None'

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
Cr1 . C11 . 2.177(9)    yes
Cr1 . C12 . 2.191(11)    yes
Cr1 . C13 . 2.199(12)    yes
Cr1 . C14 . 2.182(11)    yes
Cr1 . C15 . 2.172(11)    yes
Cr1 . C16 . 2.192(10)    yes
Cr1 . C21 . 1.847(10)    yes
Cr1 . C22 . 1.775(15)    yes
Cr1 . C23 . 1.811(15)    yes
Cr1' . C11' . 2.212(8)    yes
Cr1' . C12' . 2.199(8)    yes
Cr1' . C13' . 2.200(9)    yes
Cr1' . C14' . 2.210(10)    yes
Cr1' . C15' . 2.229(8)    yes
Cr1' . C16' . 2.238(8)    yes
Cr1' . C21' . 1.838(10)    yes
Cr1' . C22' . 1.856(9)    yes
Cr1' . C23' . 1.860(9)    yes
C1 . C2 . 1.388(11)    yes
C1 . C10 . 1.399(11)    yes
C1 . C1' . 1.506(10)    yes
C2 . C3 . 1.421(11)    yes
C2 . O24 . 1.355(9)    yes
C3 . C4 . 1.378(12)    yes
C3 . C18 . 1.443(11)    yes
C4 . C5 . 1.430(12)    yes
C4 . H41 . 0.924    no
C5 . C6 . 1.383(13)    yes
C5 . C10 . 1.416(11)    yes
C6 . C7 . 1.365(14)    yes
C6 . H61 . 0.928    no
C7 . C8 . 1.405(15)    yes
C7 . H71 . 0.925    no
C8 . C9 . 1.373(14)    yes
C8 . H81 . 0.924    no
C9 . C10 . 1.423(12)    yes
C9 . H91 . 0.925    no
C11 . C12 . 1.385(14)    yes
C11 . C16 . 1.398(13)    yes
C11 . C17 . 1.447(12)    yes
C12 . C13 . 1.412(16)    yes
C12 . H121 . 0.978    no
C13 . C14 . 1.368(16)    yes
C13 . H131 . 0.977    no
C14 . C15 . 1.377(15)    yes
C14 . H141 . 0.974    no
C15 . C16 . 1.398(15)    yes
C15 . H151 . 0.976    no
C16 . H161 . 0.975    no
C17 . C18 . 1.186(12)    yes
C19 . O24 . 1.453(9)    yes
C19 . H191 . 0.958    no
C19 . H192 . 0.955    no
C19 . H193 . 0.955    no
C21 . O21 . 1.137(12)    yes
C22 . O22 . 1.200(15)    yes
C23 . O23 . 1.226(16)    yes
C1' . C2' . 1.363(10)    yes
C1' . C10' . 1.438(10)    yes
C2' . C3' . 1.409(11)    yes
C2' . O24' . 1.382(9)    yes
C3' . C4' . 1.374(11)    yes
C3' . C18' . 1.446(11)    yes
C4' . C5' . 1.387(11)    yes
C4' . H341 . 0.925    no
C5' . C6' . 1.419(11)    yes
C5' . C10' . 1.434(11)    yes
C6' . C7' . 1.374(12)    yes
C6' . H361 . 0.926    no
C7' . C8' . 1.387(13)    yes
C7' . H371 . 0.924    no
C8' . C9' . 1.353(12)    yes
C8' . H381 . 0.929    no
C9' . C10' . 1.414(11)    yes
C9' . H391 . 0.923    no
C11' . C12' . 1.393(11)    yes
C11' . C16' . 1.433(11)    yes
C11' . C17' . 1.435(11)    yes
C12' . C13' . 1.414(12)    yes
C12' . H421 . 0.971    no
C13' . C14' . 1.393(13)    yes
C13' . H431 . 0.969    no
C14' . C15' . 1.392(12)    yes
C14' . H441 . 0.973    no
C15' . C16' . 1.412(11)    yes
C15' . H451 . 0.969    no
C16' . H461 . 0.972    no
C17' . C18' . 1.188(11)    yes
C19' . O24' . 1.446(10)    yes
C19' . H491 . 0.958    no
C19' . H492 . 0.955    no
C19' . H493 . 0.955    no
C21' . O21' . 1.186(12)    yes
C22' . O22' . 1.138(11)    yes
C23' . O23' . 1.126(10)    yes
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
C11 . Cr1 . C12 . 37.0(4)    yes
C11 . Cr1 . C13 . 67.0(4)    yes
C12 . Cr1 . C13 . 37.5(4)    yes
C11 . Cr1 . C14 . 80.1(4)    yes
C12 . Cr1 . C14 . 67.3(4)    yes
C13 . Cr1 . C14 . 36.4(4)    yes
C11 . Cr1 . C15 . 67.5(4)    yes
C12 . Cr1 . C15 . 78.7(4)    yes
C13 . Cr1 . C15 . 65.5(4)    yes
C14 . Cr1 . C15 . 36.9(4)    yes
C11 . Cr1 . C16 . 37.3(3)    yes
C12 . Cr1 . C16 . 66.4(4)    yes
C13 . Cr1 . C16 . 78.0(4)    yes
C14 . Cr1 . C16 . 67.1(4)    yes
C15 . Cr1 . C16 . 37.4(4)    yes
C11 . Cr1 . C21 . 88.1(4)    yes
C12 . Cr1 . C21 . 105.7(4)    yes
C13 . Cr1 . C21 . 141.1(5)    yes
C14 . Cr1 . C21 . 167.2(4)    yes
C15 . Cr1 . C21 . 133.1(5)    yes
C11 . Cr1 . C22 . 148.5(5)    yes
C12 . Cr1 . C22 . 162.6(5)    yes
C13 . Cr1 . C22 . 125.3(6)    yes
C14 . Cr1 . C22 . 95.9(5)    yes
C15 . Cr1 . C22 . 90.5(5)    yes
C11 . Cr1 . C23 . 122.5(5)    yes
C12 . Cr1 . C23 . 90.1(5)    yes
C13 . Cr1 . C23 . 81.2(6)    yes
C14 . Cr1 . C23 . 101.7(5)    yes
C15 . Cr1 . C23 . 138.2(5)    yes
C16 . Cr1 . C21 . 100.4(4)    yes
C16 . Cr1 . C22 . 112.4(5)    yes
C21 . Cr1 . C22 . 91.6(6)    yes
C16 . Cr1 . C23 . 156.3(5)    yes
C21 . Cr1 . C23 . 88.7(5)    yes
C22 . Cr1 . C23 . 89.0(6)    yes
C11' . Cr1' . C12' . 36.8(3)    yes
C11' . Cr1' . C13' . 66.9(3)    yes
C12' . Cr1' . C13' . 37.5(3)    yes
C11' . Cr1' . C14' . 78.8(3)    yes
C12' . Cr1' . C14' . 66.9(3)    yes
C13' . Cr1' . C14' . 36.8(3)    yes
C11' . Cr1' . C15' . 67.0(3)    yes
C12' . Cr1' . C15' . 78.9(3)    yes
C13' . Cr1' . C15' . 66.3(3)    yes
C14' . Cr1' . C15' . 36.5(3)    yes
C11' . Cr1' . C16' . 37.6(3)    yes
C12' . Cr1' . C16' . 66.9(3)    yes
C13' . Cr1' . C16' . 78.8(3)    yes
C14' . Cr1' . C16' . 66.3(3)    yes
C15' . Cr1' . C16' . 36.9(3)    yes
C11' . Cr1' . C21' . 117.6(4)    yes
C12' . Cr1' . C21' . 91.5(4)    yes
C13' . Cr1' . C21' . 91.7(4)    yes
C14' . Cr1' . C21' . 117.9(4)    yes
C15' . Cr1' . C21' . 154.5(4)    yes
C11' . Cr1' . C22' . 88.7(3)    yes
C12' . Cr1' . C22' . 113.9(3)    yes
C13' . Cr1' . C22' . 151.3(4)    yes
C14' . Cr1' . C22' . 155.5(4)    yes
C15' . Cr1' . C22' . 119.1(4)    yes
C11' . Cr1' . C23' . 153.4(3)    yes
C12' . Cr1' . C23' . 155.4(4)    yes
C13' . Cr1' . C23' . 117.9(4)    yes
C14' . Cr1' . C23' . 91.3(4)    yes
C15' . Cr1' . C23' . 90.4(3)    yes
C16' . Cr1' . C21' . 155.1(4)    yes
C16' . Cr1' . C22' . 91.0(3)    yes
C21' . Cr1' . C22' . 86.5(4)    yes
C16' . Cr1' . C23' . 115.9(3)    yes
C21' . Cr1' . C23' . 88.9(4)    yes
C22' . Cr1' . C23' . 90.7(4)    yes
C2 . C1 . C10 . 120.0(7)    yes
C2 . C1 . C1' . 119.3(7)    yes
C10 . C1 . C1' . 120.7(6)    yes
C1 . C2 . C3 . 120.0(7)    yes
C1 . C2 . O24 . 120.1(7)    yes
C3 . C2 . O24 . 119.8(7)    yes
C2 . C3 . C4 . 120.3(7)    yes
C2 . C3 . C18 . 120.9(8)    yes
C4 . C3 . C18 . 118.7(8)    yes
C3 . C4 . C5 . 120.5(8)    yes
C3 . C4 . H41 . 119.9    no
C5 . C4 . H41 . 119.6    no
C4 . C5 . C6 . 120.6(8)    yes
C4 . C5 . C10 . 118.2(8)    yes
C6 . C5 . C10 . 121.2(8)    yes
C5 . C6 . C7 . 120.1(9)    yes
C5 . C6 . H61 . 120.2    no
C7 . C6 . H61 . 119.7    no
C6 . C7 . C8 . 121.1(10)    yes
C6 . C7 . H71 . 119.6    no
C8 . C7 . H71 . 119.3    no
C7 . C8 . C9 . 119.0(9)    yes
C7 . C8 . H81 . 120.4    no
C9 . C8 . H81 . 120.7    no
C8 . C9 . C10 . 121.7(8)    yes
C8 . C9 . H91 . 118.6    no
C10 . C9 . H91 . 119.7    no
C9 . C10 . C5 . 116.9(8)    yes
C9 . C10 . C1 . 122.2(7)    yes
C5 . C10 . C1 . 120.9(7)    yes
Cr1 . C11 . C12 . 72.0(6)    yes
Cr1 . C11 . C16 . 71.9(5)    yes
C12 . C11 . C16 . 119.2(9)    yes
Cr1 . C11 . C17 . 129.6(6)    yes
C12 . C11 . C17 . 120.7(8)    yes
C16 . C11 . C17 . 120.1(8)    yes
Cr1 . C12 . C11 . 71.0(6)    yes
Cr1 . C12 . C13 . 71.6(7)    yes
C11 . C12 . C13 . 119.6(10)    yes
Cr1 . C12 . H121 . 119.0    no
C11 . C12 . H121 . 119.4    no
C13 . C12 . H121 . 119.9    no
Cr1 . C13 . C12 . 70.9(7)    yes
Cr1 . C13 . C14 . 71.2(7)    yes
C12 . C13 . C14 . 121.3(12)    yes
Cr1 . C13 . H131 . 118.6    no
C12 . C13 . H131 . 118.2    no
C14 . C13 . H131 . 118.9    no
Cr1 . C14 . C13 . 72.5(7)    yes
Cr1 . C14 . C15 . 71.2(6)    yes
C13 . C14 . C15 . 118.9(10)    yes
Cr1 . C14 . H141 . 120.7    no
C13 . C14 . H141 . 120.1    no
C15 . C14 . H141 . 120.5    no
Cr1 . C15 . C14 . 72.0(6)    yes
Cr1 . C15 . C16 . 72.1(6)    yes
C14 . C15 . C16 . 121.3(11)    yes
Cr1 . C15 . H151 . 120.9    no
C14 . C15 . H151 . 117.9    no
C16 . C15 . H151 . 120.2    no
Cr1 . C16 . C15 . 70.6(6)    yes
Cr1 . C16 . C11 . 70.8(6)    yes
C15 . C16 . C11 . 119.7(10)    yes
Cr1 . C16 . H161 . 120.5    no
C15 . C16 . H161 . 119.1    no
C11 . C16 . H161 . 120.1    no
C11 . C17 . C18 . 177.2(9)    yes
C3 . C18 . C17 . 178.8(9)    yes
O24 . C19 . H191 . 108.9    no
O24 . C19 . H192 . 109.8    no
H191 . C19 . H192 . 108.9    no
O24 . C19 . H193 . 110.5    no
H191 . C19 . H193 . 109.3    no
H192 . C19 . H193 . 109.4    no
Cr1 . C21 . O21 . 178.4(9)    yes
Cr1 . C22 . O22 . 177.3(12)    yes
Cr1 . C23 . O23 . 176.2(12)    yes
C1 . C1' . C2' . 121.8(7)    yes
C1 . C1' . C10' . 118.6(6)    yes
C2' . C1' . C10' . 119.6(7)    yes
C1' . C2' . C3' . 121.2(7)    yes
C1' . C2' . O24' . 118.7(7)    yes
C3' . C2' . O24' . 119.9(7)    yes
C2' . C3' . C4' . 120.0(7)    yes
C2' . C3' . C18' . 120.9(7)    yes
C4' . C3' . C18' . 119.1(7)    yes
C3' . C4' . C5' . 121.3(7)    yes
C3' . C4' . H341 . 120.0    no
C5' . C4' . H341 . 118.7    no
C4' . C5' . C6' . 121.5(7)    yes
C4' . C5' . C10' . 119.2(7)    yes
C6' . C5' . C10' . 119.4(7)    yes
C5' . C6' . C7' . 120.3(8)    yes
C5' . C6' . H361 . 119.8    no
C7' . C6' . H361 . 119.8    no
C6' . C7' . C8' . 119.6(8)    yes
C6' . C7' . H371 . 120.4    no
C8' . C7' . H371 . 120.0    no
C7' . C8' . C9' . 122.2(8)    yes
C7' . C8' . H381 . 118.6    no
C9' . C8' . H381 . 119.2    no
C8' . C9' . C10' . 120.8(8)    yes
C8' . C9' . H391 . 120.0    no
C10' . C9' . H391 . 119.2    no
C1' . C10' . C5' . 118.7(7)    yes
C1' . C10' . C9' . 123.6(7)    yes
C5' . C10' . C9' . 117.7(7)    yes
Cr1' . C11' . C12' . 71.1(5)    yes
Cr1' . C11' . C16' . 72.2(4)    yes
C12' . C11' . C16' . 120.0(7)    yes
Cr1' . C11' . C17' . 129.3(6)    yes
C12' . C11' . C17' . 120.3(7)    yes
C16' . C11' . C17' . 119.7(7)    yes
Cr1' . C12' . C11' . 72.1(5)    yes
Cr1' . C12' . C13' . 71.3(5)    yes
C11' . C12' . C13' . 120.1(8)    yes
Cr1' . C12' . H421 . 120.8    no
C11' . C12' . H421 . 119.6    no
C13' . C12' . H421 . 119.7    no
Cr1' . C13' . C12' . 71.2(5)    yes
Cr1' . C13' . C14' . 72.0(5)    yes
C12' . C13' . C14' . 119.9(8)    yes
Cr1' . C13' . H431 . 121.6    no
C12' . C13' . H431 . 118.8    no
C14' . C13' . H431 . 120.6    no
Cr1' . C14' . C13' . 71.2(5)    yes
Cr1' . C14' . C15' . 72.5(5)    yes
C13' . C14' . C15' . 120.8(9)    yes
Cr1' . C14' . H441 . 120.1    no
C13' . C14' . H441 . 119.7    no
C15' . C14' . H441 . 118.7    no
Cr1' . C15' . C14' . 71.0(5)    yes
Cr1' . C15' . C16' . 71.9(5)    yes
C14' . C15' . C16' . 120.3(8)    yes
Cr1' . C15' . H451 . 122.8    no
C14' . C15' . H451 . 120.0    no
C16' . C15' . H451 . 119.3    no
Cr1' . C16' . C11' . 70.2(4)    yes
Cr1' . C16' . C15' . 71.2(5)    yes
C11' . C16' . C15' . 118.9(7)    yes
Cr1' . C16' . H461 . 122.1    no
C11' . C16' . H461 . 119.9    no
C15' . C16' . H461 . 120.5    no
C11' . C17' . C18' . 176.3(9)    yes
C3' . C18' . C17' . 175.5(9)    yes
O24' . C19' . H491 . 109.8    no
O24' . C19' . H492 . 108.6    no
H491 . C19' . H492 . 109.2    no
O24' . C19' . H493 . 109.9    no
H491 . C19' . H493 . 110.1    no
H492 . C19' . H493 . 109.1    no
Cr1' . C21' . O21' . 177.2(9)    yes
Cr1' . C22' . O22' . 177.5(8)    yes
Cr1' . C23' . O23' . 177.8(8)    yes
C19 . O24 . C2 . 113.0(6)    yes
C19' . O24' . C2' . 112.5(6)    yes
