#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/47/2104709.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104709
loop_
_publ_author_name
'Siegler, Maxime A.'
'Prewitt, Jacob H.'
'Kelley, Steven P.'
'Parkin, Sean'
'Selegue, John P.'
'Brock, Carolyn Pratt'
_publ_section_title
;
 More examples of the
 15-crown-5···H₂O---M---OH₂···15-crown-5
 motif, M = Al³⁺, Cr³⁺ and Pd²⁺
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              213
_journal_page_last               221
_journal_paper_doi               10.1107/S0108768110007202
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety
'3(C10 H20 O5), 1.68(Cr H8 N O8), 0.32(Cr O6), 4.32(N O3), 2(H2 O)'
_chemical_formula_sum            'C30 H77.44 Cr2 N6 O45.32'
_chemical_formula_weight         1351.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.0858(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.0939(2)
_cell_length_b                   9.44870(10)
_cell_length_c                   19.0682(3)
_cell_measurement_reflns_used    7085
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2927.90(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELX-97 (Sheldrick, 2008) and local procedures
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'ω scans at fixed χ = 55°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49028
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         6683
_refine_ls_number_restraints     974
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1190P)²+4.6627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2146
_reflns_number_gt                5576
_reflns_number_total             6683
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            zb5012.cif
_cod_data_source_block           3
_cod_original_cell_volume        2927.90(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104709
_cod_database_fobs_code          2104709
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr 0.21221(7) 0.04104(13) 0.18835(7) 0.0259(2) Uani d PU 0.842(3) A 1
O O1W 0.15958(17) 0.0726(4) 0.25907(17) 0.0431(7) Uani d PDU 0.842(3) A 1
H H1W1 0.114(2) 0.111(6) 0.244(3) 0.065 Uiso d PD 0.842(3) A 1
H H1W2 0.177(3) 0.061(6) 0.3061(13) 0.065 Uiso d PD 0.842(3) A 1
O O2W 0.1010(2) 0.0278(4) 0.0997(2) 0.0363(8) Uani d PDU 0.842(3) A 1
H H2W1 0.065(2) 0.090(4) 0.090(3) 0.055 Uiso d PD 0.842(3) A 1
H H2W2 0.073(3) -0.046(3) 0.091(3) 0.055 Uiso d PD 0.842(3) A 1
O O3W 0.20681(17) 0.2421(3) 0.16525(19) 0.0396(6) Uani d PD 0.842(3) A 1
H H3W1 0.179(3) 0.280(5) 0.184(3) 0.059 Uiso d PD 0.842(3) A 1
H H3W2 0.242(2) 0.299(4) 0.167(3) 0.059 Uiso d PD 0.842(3) A 1
O O4W 0.3189(3) 0.0546(6) 0.2776(3) 0.0409(10) Uani d PU 0.842(3) A 1
O O5W 0.21461(17) -0.1615(3) 0.2117(2) 0.0433(7) Uani d PDU 0.842(3) A 1
H H5W1 0.181(3) -0.210(5) 0.220(3) 0.065 Uiso d PD 0.842(3) A 1
H H5W2 0.239(3) -0.213(5) 0.195(3) 0.065 Uiso d PD 0.842(3) A 1
Cr Cr' 0.1979(4) 0.0474(8) 0.1952(5) 0.0259(2) Uani d PU 0.158(3) A 2
O O1W' 0.1742(13) -0.065(2) 0.2530(13) 0.066(5) Uiso d PU 0.158(3) A 2
O O2W' 0.0869(14) 0.025(3) 0.1131(13) 0.029(5) Uiso d PU 0.158(3) A 2
O O3W' 0.2380(13) -0.097(2) 0.1450(13) 0.068(5) Uiso d PU 0.158(3) A 2
O O4W' 0.3209(18) 0.093(2) 0.2822(17) 0.032(6) Uiso d PU 0.158(3) A 2
O O5W' 0.1677(16) 0.217(3) 0.2328(15) 0.087(7) Uiso d PU 0.158(3) A 2
O O6W 0.12198(16) 0.6872(3) 0.25425(17) 0.0486(6) Uani d D 1 . .
H H6W1 0.079(2) 0.710(5) 0.258(3) 0.073 Uiso d D 1 . .
H H6W2 0.109(3) 0.610(3) 0.229(3) 0.073 Uiso d D 1 . .
N N1 0.3155(2) 0.0358(3) 0.10498(18) 0.0378(7) Uani d PDU 0.842(3) A 1
O O11 0.25564(17) -0.0210(3) 0.11578(17) 0.0415(7) Uani d PDU 0.842(3) A 1
O O12 0.34353(18) 0.1494(3) 0.13527(17) 0.0456(7) Uani d PDU 0.842(3) A 1
O O13 0.3396(3) -0.0282(5) 0.0628(2) 0.0589(10) Uani d PDU 0.842(3) A 1
N N1' 0.3680(14) 0.004(3) 0.0640(15) 0.056(7) Uiso d PDU 0.158(3) A 2
O O11' 0.4237(11) 0.004(2) 0.0406(11) 0.057(4) Uiso d PDU 0.158(3) A 2
O O12' 0.3813(9) 0.0767(16) 0.1223(8) 0.040(3) Uiso d PDU 0.158(3) A 2
O O13' 0.3032(13) -0.054(3) 0.0242(16) 0.080(7) Uiso d PDU 0.158(3) A 2
O O11W 0.2414(14) 0.183(3) 0.1272(13) 0.074(6) Uiso d P 0.158(3) A 2
N N2 0.2777(7) 0.5472(13) 0.1788(6) 0.0457(17) Uani d PDU 0.50 B 1
O O21 0.2989(15) 0.4457(19) 0.1463(13) 0.057(3) Uani d PDU 0.50 B 1
O O22 0.3172(5) 0.6571(9) 0.2028(5) 0.061(2) Uani d PDU 0.50 B 1
O O23 0.2168(8) 0.5372(14) 0.1869(8) 0.085(4) Uani d PDU 0.50 B 1
N N2' 0.2687(7) 0.5434(13) 0.1563(5) 0.0457(17) Uani d PDU 0.50 C 2
O O21' 0.3098(15) 0.4299(19) 0.1628(14) 0.057(3) Uani d PDU 0.50 C 2
O O22' 0.2976(6) 0.6611(9) 0.1575(6) 0.075(3) Uani d PDU 0.50 C 2
O O23' 0.1997(7) 0.5394(16) 0.1477(6) 0.073(3) Uani d PDU 0.50 C 2
N N3 0.0280(2) 0.3594(3) 0.2056(2) 0.0559(9) Uani d . 1 . .
O O31 0.02816(16) 0.2356(3) 0.23070(15) 0.0479(6) Uani d . 1 . .
O O32 -0.0299(2) 0.4357(3) 0.1903(2) 0.0725(10) Uani d . 1 . .
O O33 0.0902(2) 0.3991(3) 0.1979(3) 0.0846(13) Uani d . 1 . .
O O1A 0.3348(4) 0.0007(8) 0.4502(4) 0.0748(17) Uani d PDU 0.50 D 1
C C1A 0.3363(8) -0.1416(12) 0.4438(9) 0.091(3) Uani d PDU 0.50 D 1
H H1A1 0.2865 -0.1730 0.3974 0.110 Uiso calc PR 0.50 D 1
H H1A2 0.3355 -0.1860 0.4905 0.110 Uiso calc PR 0.50 D 1
C C2A 0.4140(8) -0.1904(11) 0.4361(7) 0.073(3) Uani d PDU 0.50 D 1
H H2A1 0.4642 -0.1601 0.4823 0.088 Uiso calc PR 0.50 D 1
H H2A2 0.4147 -0.2949 0.4323 0.088 Uiso calc PR 0.50 D 1
O O2A 0.4116(5) -0.1302(10) 0.3702(5) 0.078(2) Uani d PDU 0.50 D 1
C C3A 0.4936(9) -0.1271(19) 0.3757(10) 0.091(4) Uani d PDU 0.50 D 1
H H3A1 0.5053 -0.2174 0.3562 0.110 Uiso calc PR 0.50 D 1
H H3A2 0.5342 -0.1156 0.4309 0.110 Uiso calc PR 0.50 D 1
C C4A 0.5012(6) -0.0034(15) 0.3269(7) 0.084(3) Uani d PDU 0.50 D 1
H H4A1 0.5560 -0.0050 0.3271 0.101 Uiso calc PR 0.50 D 1
H H4A2 0.4587 -0.0117 0.2722 0.101 Uiso calc PR 0.50 D 1
O O3A 0.4903(5) 0.1299(12) 0.3614(5) 0.092(2) Uani d PDU 0.50 D 1
C C5A 0.4894(10) 0.2408(16) 0.3156(8) 0.085(3) Uani d PDU 0.50 D 1
H H5A1 0.4536 0.2204 0.2598 0.102 Uiso calc PR 0.50 D 1
H H5A2 0.5456 0.2623 0.3220 0.102 Uiso calc PR 0.50 D 1
C C6A 0.4560(6) 0.3606(12) 0.3436(6) 0.072(2) Uani d PDU 0.50 D 1
H H6A1 0.4930 0.3780 0.3993 0.086 Uiso calc PR 0.50 D 1
H H6A2 0.4560 0.4469 0.3141 0.086 Uiso calc PR 0.50 D 1
O O4A 0.3748(6) 0.3378(10) 0.3354(6) 0.083(2) Uani d PDU 0.50 D 1
C C7A 0.3625(8) 0.4182(14) 0.3885(7) 0.079(3) Uani d PDU 0.50 D 1
H H7A1 0.3719 0.5197 0.3824 0.094 Uiso calc PR 0.50 D 1
H H7A2 0.3992 0.3884 0.4425 0.094 Uiso calc PR 0.50 D 1
C C8A 0.2747(7) 0.3903(10) 0.3692(6) 0.070(2) Uani d PDU 0.50 D 1
H H8A1 0.2580 0.4577 0.3994 0.084 Uiso calc PR 0.50 D 1
H H8A2 0.2413 0.4121 0.3132 0.084 Uiso calc PR 0.50 D 1
O O5A 0.2543(4) 0.2566(7) 0.3828(4) 0.0613(14) Uani d PDU 0.50 D 1
C C9A 0.2787(11) 0.2182(14) 0.4595(8) 0.071(3) Uani d PDU 0.50 D 1
H H9A1 0.2460 0.2692 0.4816 0.085 Uiso calc PR 0.50 D 1
H H9A2 0.3377 0.2403 0.4913 0.085 Uiso calc PR 0.50 D 1
C C10A 0.2640(10) 0.0589(14) 0.4585(9) 0.072(3) Uani d PDU 0.50 D 1
H H10A 0.2634 0.0271 0.5077 0.087 Uiso calc PR 0.50 D 1
H H10B 0.2115 0.0317 0.4139 0.087 Uiso calc PR 0.50 D 1
O O1B 0.2601(4) -0.0384(8) 0.4046(3) 0.0703(17) Uani d PDU 0.50 E 2
C C1B 0.2854(8) -0.1743(12) 0.4237(6) 0.098(3) Uani d PDU 0.50 E 2
H H1B1 0.2527 -0.2347 0.3781 0.118 Uiso calc PR 0.50 E 2
H H1B2 0.2719 -0.2034 0.4666 0.118 Uiso calc PR 0.50 E 2
C C2B 0.3736(8) -0.2055(15) 0.4482(7) 0.094(4) Uani d PDU 0.50 E 2
H H2B1 0.4089 -0.1472 0.4939 0.113 Uiso calc PR 0.50 E 2
H H2B2 0.3855 -0.3067 0.4620 0.113 Uiso calc PR 0.50 E 2
O O2B 0.3868(6) -0.1731(11) 0.3862(6) 0.097(3) Uani d PDU 0.50 E 2
C C3B 0.4730(7) -0.1950(12) 0.4088(7) 0.090(3) Uani d PDU 0.50 E 2
H H3B1 0.4837 -0.2974 0.4071 0.108 Uiso calc PR 0.50 E 2
H H3B2 0.5053 -0.1617 0.4631 0.108 Uiso calc PR 0.50 E 2
C C4B 0.5003(11) -0.1158(18) 0.3548(10) 0.097(4) Uani d PDU 0.50 E 2
H H4B1 0.5558 -0.1467 0.3632 0.117 Uiso calc PR 0.50 E 2
H H4B2 0.4614 -0.1325 0.2994 0.117 Uiso calc PR 0.50 E 2
O O3B 0.5008(4) 0.0270(11) 0.3740(4) 0.0747(19) Uani d PDU 0.50 E 2
C C5B 0.5085(6) 0.1196(15) 0.3193(6) 0.078(3) Uani d PDU 0.50 E 2
H H5B1 0.4708 0.0910 0.2653 0.094 Uiso calc PR 0.50 E 2
H H5B2 0.5656 0.1192 0.3251 0.094 Uiso calc PR 0.50 E 2
C C6B 0.4857(9) 0.2654(18) 0.3375(9) 0.095(4) Uani d PDU 0.50 E 2
H H6B1 0.5236 0.2903 0.3920 0.114 Uiso calc PR 0.50 E 2
H H6B2 0.4936 0.3357 0.3029 0.114 Uiso calc PR 0.50 E 2
O O4B 0.4066(6) 0.2741(9) 0.3282(5) 0.087(2) Uani d PDU 0.50 E 2
C C7B 0.3962(8) 0.3902(11) 0.3682(7) 0.077(3) Uani d PDU 0.50 E 2
H H7B1 0.3869 0.4771 0.3364 0.093 Uiso calc PR 0.50 E 2
H H7B2 0.4459 0.4041 0.4181 0.093 Uiso calc PR 0.50 E 2
C C8B 0.3208(10) 0.3594(13) 0.3837(9) 0.102(4) Uani d PDU 0.50 E 2
H H8B1 0.3120 0.4401 0.4122 0.122 Uiso calc PR 0.50 E 2
H H8B2 0.2713 0.3502 0.3331 0.122 Uiso calc PR 0.50 E 2
O O5B 0.3308(5) 0.2337(8) 0.4278(4) 0.083(2) Uani d PDU 0.50 E 2
C C9B 0.2684(13) 0.1997(16) 0.4461(11) 0.087(4) Uani d PDU 0.50 E 2
H H9B1 0.2147 0.2115 0.3998 0.104 Uiso calc PR 0.50 E 2
H H9B2 0.2694 0.2627 0.4881 0.104 Uiso calc PR 0.50 E 2
C C10B 0.2794(9) 0.0473(14) 0.4733(8) 0.072(3) Uani d PDU 0.50 E 2
H H10C 0.3367 0.0303 0.5126 0.086 Uiso calc PR 0.50 E 2
H H10D 0.2419 0.0244 0.4970 0.086 Uiso calc PR 0.50 E 2
O O1C 0.0064(8) -0.1939(14) 0.0617(8) 0.036(4) Uiso d PDU 0.25 F -1
C C1C 0.0247(9) -0.3044(12) 0.0223(8) 0.030(3) Uiso d PDU 0.25 F -1
H H1C1 -0.0270 -0.3450 -0.0180 0.036 Uiso calc PR 0.25 F -1
H H1C2 0.0549 -0.3804 0.0597 0.036 Uiso calc PR 0.25 F -1
C C2C 0.0770(8) -0.2479(14) -0.0161(8) 0.029(2) Uiso d PDU 0.25 F -1
H H2C1 0.1333 -0.2284 0.0247 0.035 Uiso calc PR 0.25 F -1
H H2C2 0.0810 -0.3212 -0.0514 0.035 Uiso calc PR 0.25 F -1
O O2C 0.0452(5) -0.1282(11) -0.0574(5) 0.0272(17) Uiso d PDU 0.25 F -1
C C3C 0.1039(6) -0.0574(13) -0.0782(7) 0.025(2) Uiso d PDU 0.25 F -1
H H3C1 0.1062 -0.1057 -0.1233 0.030 Uiso calc PR 0.25 F -1
H H3C2 0.1594 -0.0605 -0.0338 0.030 Uiso calc PR 0.25 F -1
C C4C 0.0766(9) 0.0971(14) -0.0994(7) 0.029(3) Uiso d PDU 0.25 F -1
H H4C1 0.1087 0.1420 -0.1242 0.035 Uiso calc PR 0.25 F -1
H H4C2 0.0176 0.1009 -0.1367 0.035 Uiso calc PR 0.25 F -1
O O3C 0.0903(5) 0.1702(10) -0.0291(5) 0.0330(17) Uiso d PDU 0.25 F -1
C C5C 0.0661(7) 0.3116(13) -0.0406(8) 0.039(3) Uiso d PDU 0.25 F -1
H H5C1 0.0734 0.3498 -0.0855 0.046 Uiso calc PR 0.25 F -1
H H5C2 0.1014 0.3671 0.0063 0.046 Uiso calc PR 0.25 F -1
C C6C -0.0234(8) 0.3268(14) -0.0561(8) 0.038(3) Uiso d PDU 0.25 F -1
H H6C1 -0.0403 0.4272 -0.0670 0.045 Uiso calc PR 0.25 F -1
H H6C2 -0.0587 0.2704 -0.1026 0.045 Uiso calc PR 0.25 F -1
O O4C -0.0346(8) 0.2808(11) 0.0084(6) 0.037(2) Uiso d PDU 0.25 F -1
C C7C -0.1155(8) 0.2741(13) -0.0053(7) 0.035(2) Uiso d PDU 0.25 F -1
H H7C1 -0.1492 0.2428 -0.0598 0.042 Uiso calc PR 0.25 F -1
H H7C2 -0.1343 0.3697 0.0006 0.042 Uiso calc PR 0.25 F -1
C C8C -0.1279(8) 0.1749(13) 0.0490(8) 0.033(3) Uiso d PDU 0.25 F -1
H H8C1 -0.0905 0.2013 0.1035 0.039 Uiso calc PR 0.25 F -1
H H8C2 -0.1851 0.1838 0.0424 0.039 Uiso calc PR 0.25 F -1
O O5C -0.1128(6) 0.0309(9) 0.0358(6) 0.035(2) Uiso d PDU 0.25 F -1
C C9C -0.0823(9) -0.0599(15) 0.1006(8) 0.021(3) Uiso d PDU 0.25 F -1
H H9C1 -0.1225 -0.0680 0.1227 0.025 Uiso calc PR 0.25 F -1
H H9C2 -0.0301 -0.0222 0.1415 0.025 Uiso calc PR 0.25 F -1
C C10C -0.0678(12) -0.2049(17) 0.0734(13) 0.032(4) Uiso d PDU 0.25 F -1
H H10E -0.0606 -0.2777 0.1132 0.039 Uiso calc PR 0.25 F -1
H H10F -0.1154 -0.2319 0.0240 0.039 Uiso calc PR 0.25 F -1
O O1D -0.0071(8) -0.1848(13) 0.0591(8) 0.031(3) Uiso d PDU 0.25 G -2
C C1D 0.0030(9) -0.3134(13) 0.0264(9) 0.029(3) Uiso d PDU 0.25 G -2
H H1D1 -0.0480 -0.3384 -0.0205 0.034 Uiso calc PR 0.25 G -2
H H1D2 0.0168 -0.3914 0.0648 0.034 Uiso calc PR 0.25 G -2
C C2D 0.0750(11) -0.286(2) 0.0042(13) 0.036(4) Uiso d PDU 0.25 G -2
H H2D1 0.1248 -0.2561 0.0509 0.043 Uiso calc PR 0.25 G -2
H H2D2 0.0882 -0.3745 -0.0161 0.043 Uiso calc PR 0.25 G -2
O O2D 0.0519(6) -0.1851(12) -0.0505(5) 0.0329(19) Uiso d PDU 0.25 G -2
C C3D 0.1180(8) -0.1349(17) -0.0661(8) 0.034(3) Uiso d PDU 0.25 G -2
H H3D1 0.1268 -0.2000 -0.1024 0.041 Uiso calc PR 0.25 G -2
H H3D2 0.1695 -0.1302 -0.0170 0.041 Uiso calc PR 0.25 G -2
C C4D 0.0952(11) 0.0111(16) -0.1021(10) 0.043(4) Uiso d PDU 0.25 G -2
H H4D1 0.1355 0.0414 -0.1212 0.051 Uiso calc PR 0.25 G -2
H H4D2 0.0402 0.0073 -0.1474 0.051 Uiso calc PR 0.25 G -2
O O3D 0.0940(6) 0.1104(12) -0.0475(6) 0.044(2) Uiso d PDU 0.25 G -2
C C5D 0.0499(11) 0.2330(16) -0.0836(9) 0.045(4) Uiso d PDU 0.25 G -2
H H5D1 -0.0065 0.2070 -0.1221 0.055 Uiso calc PR 0.25 G -2
H H5D2 0.0773 0.2817 -0.1117 0.055 Uiso calc PR 0.25 G -2
C C6D 0.0457(12) 0.3293(18) -0.0239(10) 0.062(4) Uiso d PDU 0.25 G -2
H H6D1 0.1019 0.3651 0.0089 0.075 Uiso calc PR 0.25 G -2
H H6D2 0.0114 0.4118 -0.0514 0.075 Uiso calc PR 0.25 G -2
O O4D 0.0152(10) 0.2743(16) 0.0246(8) 0.078(4) Uiso d PDU 0.25 G -2
C C7D -0.0686(13) 0.290(3) -0.007(2) 0.063(7) Uiso d PDU 0.25 G -2
H H7D1 -0.0933 0.2611 -0.0626 0.076 Uiso calc PR 0.25 G -2
H H7D2 -0.0824 0.3903 -0.0044 0.076 Uiso calc PR 0.25 G -2
C C8D -0.1042(11) 0.2001(14) 0.0363(10) 0.049(3) Uiso d PDU 0.25 G -2
H H8D1 -0.0786 0.2276 0.0921 0.059 Uiso calc PR 0.25 G -2
H H8D2 -0.1641 0.2184 0.0149 0.059 Uiso calc PR 0.25 G -2
O O5D -0.0910(8) 0.0528(11) 0.0301(7) 0.047(3) Uiso d PDU 0.25 G -2
C C9D -0.0969(14) -0.0313(18) 0.0862(12) 0.046(5) Uiso d PDU 0.25 G -2
H H9D1 -0.1528 -0.0237 0.0831 0.056 Uiso calc PR 0.25 G -2
H H9D2 -0.0567 0.0002 0.1387 0.056 Uiso calc PR 0.25 G -2
C C10D -0.0795(10) -0.1837(16) 0.0728(13) 0.036(4) Uiso d PDU 0.25 G -2
H H10G -0.0701 -0.2420 0.1191 0.043 Uiso calc PR 0.25 G -2
H H10H -0.1270 -0.2235 0.0271 0.043 Uiso calc PR 0.25 G -2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4W Cr O3W . . 93.78(19) ?
O4W Cr O11 . . 94.97(17) ?
O3W Cr O11 . . 97.38(13) ?
O4W Cr O5W . . 87.20(19) ?
O3W Cr O5W . . 178.39(13) ?
O11 Cr O5W . . 83.80(14) ?
O4W Cr O2W . . 177.8(2) ?
O3W Cr O2W . . 86.40(15) ?
O11 Cr O2W . . 87.20(17) ?
O5W Cr O2W . . 92.57(15) ?
O4W Cr O1W . . 89.04(17) ?
O3W Cr O1W . . 90.91(14) ?
O11 Cr O1W . . 170.51(14) ?
O5W Cr O1W . . 87.82(14) ?
O2W Cr O1W . . 88.74(16) ?
Cr O1W H1W1 . . 122(3) ?
Cr O1W H1W2 . . 131(4) ?
H1W1 O1W H1W2 . . 107(4) ?
Cr O2W H2W1 . . 123(3) ?
Cr O2W H2W2 . . 121(3) ?
H2W1 O2W H2W2 . . 101(3) ?
Cr O3W H3W1 . . 108(4) ?
Cr O3W H3W2 . . 132(4) ?
H3W1 O3W H3W2 . . 108(4) ?
Cr O5W H5W1 . . 130(4) ?
Cr O5W H5W2 . . 117(4) ?
H5W1 O5W H5W2 . . 108(4) ?
O1W' Cr' O5W' . . 94.8(11) ?
O1W' Cr' O2W' . . 89.3(10) ?
O5W' Cr' O2W' . . 91.7(11) ?
O1W' Cr' O3W' . . 97.6(11) ?
O5W' Cr' O3W' . . 167.5(11) ?
O2W' Cr' O3W' . . 90.2(9) ?
O1W' Cr' O4W' . . 95.4(11) ?
O5W' Cr' O4W' . . 85.0(11) ?
O2W' Cr' O4W' . . 174.4(11) ?
O3W' Cr' O4W' . . 92.1(10) ?
O1W' Cr' O11W . . 174.0(10) ?
O5W' Cr' O11W . . 88.3(11) ?
O2W' Cr' O11W . . 95.8(9) ?
O3W' Cr' O11W . . 79.2(10) ?
O4W' Cr' O11W . . 79.7(10) ?
Cr' O2W' H2W1 . . 118(4) ?
Cr' O2W' H2W2 . . 121(4) ?
H2W1 O2W' H2W2 . . 115(5) ?
Cr' O3W' H5W2 . . 96.4(15) ?
Cr' O5W' H1W1 . . 79(2) ?
Cr' O5W' H3W1 . . 87(2) ?
H1W1 O5W' H3W1 . . 143(4) ?
H6W1 O6W H6W2 . . 104(3) ?
O12 N1 O13 . . 123.4(4) ?
O12 N1 O11 . . 119.3(3) ?
O13 N1 O11 . . 117.3(4) ?
N1 O11 Cr . . 127.4(2) ?
O13' N1' O12' . . 124(2) ?
O13' N1' O11' . . 119(2) ?
O12' N1' O11' . . 116.3(18) ?
Cr' O11W H3W2 . . 93.3(19) ?
O23 N2 O22 . . 116.3(12) ?
O23 N2 O21 . . 119.7(15) ?
O22 N2 O21 . . 124.0(15) ?
O23' N2' O22' . . 116.5(12) ?
O23' N2' O21' . . 121.2(15) ?
O22' N2' O21' . . 122.4(15) ?
O32 N3 O33 . . 121.6(4) ?
O32 N3 O31 . . 120.4(3) ?
O33 N3 O31 . . 118.0(4) ?
C1A O1A C10A . . 115.8(9) ?
O1A C1A C2A . . 111.1(9) ?
O1A C1A H1A1 . . 109.4 ?
C2A C1A H1A1 . . 109.4 ?
O1A C1A H1A2 . . 109.4 ?
C2A C1A H1A2 . . 109.4 ?
H1A1 C1A H1A2 . . 108.0 ?
O2A C2A C1A . . 107.6(9) ?
O2A C2A H2A1 . . 110.2 ?
C1A C2A H2A1 . . 110.2 ?
O2A C2A H2A2 . . 110.2 ?
C1A C2A H2A2 . . 110.2 ?
H2A1 C2A H2A2 . . 108.5 ?
C2A O2A C3A . . 109.2(9) ?
O2A C3A C4A . . 109.6(11) ?
O2A C3A H3A1 . . 109.8 ?
C4A C3A H3A1 . . 109.8 ?
O2A C3A H3A2 . . 109.8 ?
C4A C3A H3A2 . . 109.8 ?
H3A1 C3A H3A2 . . 108.2 ?
O3A C4A C3A . . 108.3(10) ?
O3A C4A H4A1 . . 110.0 ?
C3A C4A H4A1 . . 110.0 ?
O3A C4A H4A2 . . 110.0 ?
C3A C4A H4A2 . . 110.0 ?
H4A1 C4A H4A2 . . 108.4 ?
C5A O3A C4A . . 109.8(10) ?
O3A C5A C6A . . 104.4(10) ?
O3A C5A H5A1 . . 110.9 ?
C6A C5A H5A1 . . 110.9 ?
O3A C5A H5A2 . . 110.9 ?
C6A C5A H5A2 . . 110.9 ?
H5A1 C5A H5A2 . . 108.9 ?
O4A C6A C5A . . 114.1(9) ?
O4A C6A H6A1 . . 108.7 ?
C5A C6A H6A1 . . 108.7 ?
O4A C6A H6A2 . . 108.7 ?
C5A C6A H6A2 . . 108.7 ?
H6A1 C6A H6A2 . . 107.6 ?
C7A O4A C6A . . 109.4(9) ?
O4A C7A C8A . . 102.9(8) ?
O4A C7A H7A1 . . 111.2 ?
C8A C7A H7A1 . . 111.2 ?
O4A C7A H7A2 . . 111.2 ?
C8A C7A H7A2 . . 111.2 ?
H7A1 C7A H7A2 . . 109.1 ?
O5A C8A C7A . . 117.5(10) ?
O5A C8A H8A1 . . 107.9 ?
C7A C8A H8A1 . . 107.9 ?
O5A C8A H8A2 . . 107.9 ?
C7A C8A H8A2 . . 107.9 ?
H8A1 C8A H8A2 . . 107.2 ?
C8A O5A C9A . . 117.1(8) ?
O5A C9A C10A . . 105.9(11) ?
O5A C9A H9A1 . . 110.6 ?
C10A C9A H9A1 . . 110.6 ?
O5A C9A H9A2 . . 110.6 ?
C10A C9A H9A2 . . 110.6 ?
H9A1 C9A H9A2 . . 108.7 ?
O1A C10A C9A . . 102.4(12) ?
O1A C10A H10A . . 111.3 ?
C9A C10A H10A . . 111.3 ?
O1A C10A H10B . . 111.3 ?
C9A C10A H10B . . 111.3 ?
H10A C10A H10B . . 109.2 ?
C1B O1B C10B . . 111.5(8) ?
O1B C1B C2B . . 117.5(10) ?
O1B C1B H1B1 . . 107.9 ?
C2B C1B H1B1 . . 107.9 ?
O1B C1B H1B2 . . 107.9 ?
C2B C1B H1B2 . . 107.9 ?
H1B1 C1B H1B2 . . 107.2 ?
O2B C2B C1B . . 105.1(9) ?
O2B C2B H2B1 . . 110.7 ?
C1B C2B H2B1 . . 110.7 ?
O2B C2B H2B2 . . 110.7 ?
C1B C2B H2B2 . . 110.7 ?
H2B1 C2B H2B2 . . 108.8 ?
C2B O2B C3B . . 107.0(10) ?
O2B C3B C4B . . 111.0(11) ?
O2B C3B H3B1 . . 109.4 ?
C4B C3B H3B1 . . 109.4 ?
O2B C3B H3B2 . . 109.4 ?
C4B C3B H3B2 . . 109.4 ?
H3B1 C3B H3B2 . . 108.0 ?
O3B C4B C3B . . 105.3(11) ?
O3B C4B H4B1 . . 110.7 ?
C3B C4B H4B1 . . 110.7 ?
O3B C4B H4B2 . . 110.7 ?
C3B C4B H4B2 . . 110.7 ?
H4B1 C4B H4B2 . . 108.8 ?
C4B O3B C5B . . 113.3(10) ?
O3B C5B C6B . . 105.6(10) ?
O3B C5B H5B1 . . 110.6 ?
C6B C5B H5B1 . . 110.6 ?
O3B C5B H5B2 . . 110.6 ?
C6B C5B H5B2 . . 110.6 ?
H5B1 C5B H5B2 . . 108.8 ?
O4B C6B C5B . . 113.5(12) ?
O4B C6B H6B1 . . 108.9 ?
C5B C6B H6B1 . . 108.9 ?
O4B C6B H6B2 . . 108.9 ?
C5B C6B H6B2 . . 108.9 ?
H6B1 C6B H6B2 . . 107.7 ?
C6B O4B C7B . . 111.2(9) ?
O4B C7B C8B . . 107.3(9) ?
O4B C7B H7B1 . . 110.2 ?
C8B C7B H7B1 . . 110.2 ?
O4B C7B H7B2 . . 110.2 ?
C8B C7B H7B2 . . 110.2 ?
H7B1 C7B H7B2 . . 108.5 ?
O5B C8B C7B . . 112.2(11) ?
O5B C8B H8B1 . . 109.2 ?
C7B C8B H8B1 . . 109.2 ?
O5B C8B H8B2 . . 109.2 ?
C7B C8B H8B2 . . 109.2 ?
H8B1 C8B H8B2 . . 107.9 ?
C9B O5B C8B . . 116.4(10) ?
O5B C9B C10B . . 108.2(14) ?
O5B C9B H9B1 . . 110.1 ?
C10B C9B H9B1 . . 110.1 ?
O5B C9B H9B2 . . 110.1 ?
C10B C9B H9B2 . . 110.1 ?
H9B1 C9B H9B2 . . 108.4 ?
O1B C10B C9B . . 106.2(12) ?
O1B C10B H10C . . 110.5 ?
C9B C10B H10C . . 110.5 ?
O1B C10B H10D . . 110.5 ?
C9B C10B H10D . . 110.5 ?
H10C C10B H10D . . 108.7 ?
C1C O1C C10C . . 118.5(12) ?
O1C C1C C2C . . 109.7(10) ?
O1C C1C H1C1 . . 109.7 ?
C2C C1C H1C1 . . 109.7 ?
O1C C1C H1C2 . . 109.7 ?
C2C C1C H1C2 . . 109.7 ?
H1C1 C1C H1C2 . . 108.2 ?
O2C C2C C1C . . 112.1(10) ?
O2C C2C H2C1 . . 109.2 ?
C1C C2C H2C1 . . 109.2 ?
O2C C2C H2C2 . . 109.2 ?
C1C C2C H2C2 . . 109.2 ?
H2C1 C2C H2C2 . . 107.9 ?
C2C O2C C3C . . 111.7(9) ?
O2C C3C C4C . . 108.7(9) ?
O2C C3C H3C1 . . 109.9 ?
C4C C3C H3C1 . . 109.9 ?
O2C C3C H3C2 . . 109.9 ?
C4C C3C H3C2 . . 109.9 ?
H3C1 C3C H3C2 . . 108.3 ?
O3C C4C C3C . . 108.0(10) ?
O3C C4C H4C1 . . 110.1 ?
C3C C4C H4C1 . . 110.1 ?
O3C C4C H4C2 . . 110.1 ?
C3C C4C H4C2 . . 110.1 ?
H4C1 C4C H4C2 . . 108.4 ?
C5C O3C C4C . . 113.8(10) ?
O3C C5C C6C . . 110.9(10) ?
O3C C5C H5C1 . . 109.5 ?
C6C C5C H5C1 . . 109.5 ?
O3C C5C H5C2 . . 109.5 ?
C6C C5C H5C2 . . 109.5 ?
H5C1 C5C H5C2 . . 108.1 ?
O4C C6C C5C . . 110.7(12) ?
O4C C6C H6C1 . . 109.5 ?
C5C C6C H6C1 . . 109.5 ?
O4C C6C H6C2 . . 109.5 ?
C5C C6C H6C2 . . 109.5 ?
H6C1 C6C H6C2 . . 108.1 ?
C7C O4C C6C . . 113.6(11) ?
O4C C7C C8C . . 111.9(11) ?
O4C C7C H7C1 . . 109.2 ?
C8C C7C H7C1 . . 109.2 ?
O4C C7C H7C2 . . 109.2 ?
C8C C7C H7C2 . . 109.2 ?
H7C1 C7C H7C2 . . 107.9 ?
O5C C8C C7C . . 112.1(11) ?
O5C C8C H8C1 . . 109.2 ?
C7C C8C H8C1 . . 109.2 ?
O5C C8C H8C2 . . 109.2 ?
C7C C8C H8C2 . . 109.2 ?
H8C1 C8C H8C2 . . 107.9 ?
C9C O5C C8C . . 117.2(11) ?
O5C C9C C10C . . 108.0(12) ?
O5C C9C H9C1 . . 110.1 ?
C10C C9C H9C1 . . 110.1 ?
O5C C9C H9C2 . . 110.1 ?
C10C C9C H9C2 . . 110.1 ?
H9C1 C9C H9C2 . . 108.4 ?
O1C C10C C9C . . 107.2(11) ?
O1C C10C H10E . . 110.3 ?
C9C C10C H10E . . 110.3 ?
O1C C10C H10F . . 110.3 ?
C9C C10C H10F . . 110.3 ?
H10E C10C H10F . . 108.5 ?
C1D O1D C10D . . 113.0(11) ?
O1D C1D C2D . . 105.4(12) ?
O1D C1D H1D1 . . 110.7 ?
C2D C1D H1D1 . . 110.7 ?
O1D C1D H1D2 . . 110.7 ?
C2D C1D H1D2 . . 110.7 ?
H1D1 C1D H1D2 . . 108.8 ?
O2D C2D C1D . . 108.4(12) ?
O2D C2D H2D1 . . 110.0 ?
C1D C2D H2D1 . . 110.0 ?
O2D C2D H2D2 . . 110.0 ?
C1D C2D H2D2 . . 110.0 ?
H2D1 C2D H2D2 . . 108.4 ?
C2D O2D C3D . . 113.2(12) ?
O2D C3D C4D . . 108.0(12) ?
O2D C3D H3D1 . . 110.1 ?
C4D C3D H3D1 . . 110.1 ?
O2D C3D H3D2 . . 110.1 ?
C4D C3D H3D2 . . 110.1 ?
H3D1 C3D H3D2 . . 108.4 ?
O3D C4D C3D . . 111.2(12) ?
O3D C4D H4D1 . . 109.4 ?
C3D C4D H4D1 . . 109.4 ?
O3D C4D H4D2 . . 109.4 ?
C3D C4D H4D2 . . 109.4 ?
H4D1 C4D H4D2 . . 108.0 ?
C5D O3D C4D . . 112.2(11) ?
O3D C5D C6D . . 109.9(13) ?
O3D C5D H5D1 . . 109.7 ?
C6D C5D H5D1 . . 109.7 ?
O3D C5D H5D2 . . 109.7 ?
C6D C5D H5D2 . . 109.7 ?
H5D1 C5D H5D2 . . 108.2 ?
O4D C6D C5D . . 117.1(14) ?
O4D C6D H6D1 . . 108.0 ?
C5D C6D H6D1 . . 108.0 ?
O4D C6D H6D2 . . 108.0 ?
C5D C6D H6D2 . . 108.0 ?
H6D1 C6D H6D2 . . 107.3 ?
C7D O4D C6D . . 111.0(15) ?
O4D C7D C8D . . 110.8(16) ?
O4D C7D H7D1 . . 109.5 ?
C8D C7D H7D1 . . 109.5 ?
O4D C7D H7D2 . . 109.5 ?
C8D C7D H7D2 . . 109.5 ?
H7D1 C7D H7D2 . . 108.1 ?
O5D C8D C7D . . 111.9(17) ?
O5D C8D H8D1 . . 109.2 ?
C7D C8D H8D1 . . 109.2 ?
O5D C8D H8D2 . . 109.2 ?
C7D C8D H8D2 . . 109.2 ?
H8D1 C8D H8D2 . . 107.9 ?
C9D O5D C8D . . 115.2(12) ?
O5D C9D C10D . . 108.9(13) ?
O5D C9D H9D1 . . 109.9 ?
C10D C9D H9D1 . . 109.9 ?
O5D C9D H9D2 . . 109.9 ?
C10D C9D H9D2 . . 109.9 ?
H9D1 C9D H9D2 . . 108.3 ?
O1D C10D C9D . . 108.0(12) ?
O1D C10D H10G . . 110.1 ?
C9D C10D H10G . . 110.1 ?
O1D C10D H10H . . 110.1 ?
C9D C10D H10H . . 110.1 ?
H10G C10D H10H . . 108.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr O4W . 1.936(5) ?
Cr O3W . 1.943(3) ?
Cr O11 . 1.958(3) ?
Cr O5W . 1.960(3) ?
Cr O2W . 1.983(4) ?
Cr O1W . 1.986(3) ?
O1W H1W1 . 0.832(19) ?
O1W H1W2 . 0.817(19) ?
O2W H2W1 . 0.834(19) ?
O2W H2W2 . 0.832(19) ?
O3W H3W1 . 0.817(19) ?
O3W H3W2 . 0.818(19) ?
O5W H5W1 . 0.819(19) ?
O5W H5W2 . 0.819(19) ?
Cr' O1W' . 1.72(2) ?
Cr' O5W' . 1.93(3) ?
Cr' O2W' . 1.94(2) ?
Cr' O3W' . 1.98(2) ?
Cr' O4W' . 2.16(3) ?
Cr' O11W . 2.20(2) ?
O2W' H2W1 . 0.76(4) ?
O2W' H2W2 . 0.77(4) ?
O6W H6W1 . 0.847(19) ?
O6W H6W2 . 0.849(19) ?
N1 O12 . 1.218(4) ?
N1 O13 . 1.230(4) ?
N1 O11 . 1.304(4) ?
N1' O13' . 1.210(18) ?
N1' O12' . 1.240(17) ?
N1' O11' . 1.268(17) ?
N2 O23 . 1.181(10) ?
N2 O22 . 1.229(10) ?
N2 O21 . 1.289(11) ?
N2' O23' . 1.186(10) ?
N2' O22' . 1.224(10) ?
N2' O21' . 1.280(11) ?
N3 O32 . 1.197(5) ?
N3 O33 . 1.254(4) ?
N3 O31 . 1.263(4) ?
O1A C1A . 1.351(12) ?
O1A C10A . 1.466(13) ?
C1A C2A . 1.548(15) ?
C1A H1A1 . 0.9900 ?
C1A H1A2 . 0.9900 ?
C2A O2A . 1.362(13) ?
C2A H2A1 . 0.9900 ?
C2A H2A2 . 0.9900 ?
O2A C3A . 1.441(15) ?
C3A C4A . 1.537(18) ?
C3A H3A1 . 0.9900 ?
C3A H3A2 . 0.9900 ?
C4A O3A . 1.474(14) ?
C4A H4A1 . 0.9900 ?
C4A H4A2 . 0.9900 ?
O3A C5A . 1.360(14) ?
C5A C6A . 1.488(16) ?
C5A H5A1 . 0.9900 ?
C5A H5A2 . 0.9900 ?
C6A O4A . 1.424(12) ?
C6A H6A1 . 0.9900 ?
C6A H6A2 . 0.9900 ?
O4A C7A . 1.359(12) ?
C7A C8A . 1.489(14) ?
C7A H7A1 . 0.9900 ?
C7A H7A2 . 0.9900 ?
C8A O5A . 1.372(10) ?
C8A H8A1 . 0.9900 ?
C8A H8A2 . 0.9900 ?
O5A C9A . 1.378(13) ?
C9A C10A . 1.527(13) ?
C9A H9A1 . 0.9900 ?
C9A H9A2 . 0.9900 ?
C10A H10A . 0.9900 ?
C10A H10B . 0.9900 ?
O1B C1B . 1.359(11) ?
O1B C10B . 1.447(13) ?
C1B C2B . 1.482(15) ?
C1B H1B1 . 0.9900 ?
C1B H1B2 . 0.9900 ?
C2B O2B . 1.340(14) ?
C2B H2B1 . 0.9900 ?
C2B H2B2 . 0.9900 ?
O2B C3B . 1.439(13) ?
C3B C4B . 1.521(18) ?
C3B H3B1 . 0.9900 ?
C3B H3B2 . 0.9900 ?
C4B O3B . 1.397(16) ?
C4B H4B1 . 0.9900 ?
C4B H4B2 . 0.9900 ?
O3B C5B . 1.414(12) ?
C5B C6B . 1.521(17) ?
C5B H5B1 . 0.9900 ?
C5B H5B2 . 0.9900 ?
C6B O4B . 1.366(15) ?
C6B H6B1 . 0.9900 ?
C6B H6B2 . 0.9900 ?
O4B C7B . 1.395(12) ?
C7B C8B . 1.545(16) ?
C7B H7B1 . 0.9900 ?
C7B H7B2 . 0.9900 ?
C8B O5B . 1.420(12) ?
C8B H8B1 . 0.9900 ?
C8B H8B2 . 0.9900 ?
O5B C9B . 1.361(15) ?
C9B C10B . 1.513(14) ?
C9B H9B1 . 0.9900 ?
C9B H9B2 . 0.9900 ?
C10B H10C . 0.9900 ?
C10B H10D . 0.9900 ?
O1C C1C . 1.407(12) ?
O1C C10C . 1.459(14) ?
C1C C2C . 1.526(16) ?
C1C H1C1 . 0.9900 ?
C1C H1C2 . 0.9900 ?
C2C O2C . 1.353(14) ?
C2C H2C1 . 0.9900 ?
C2C H2C2 . 0.9900 ?
O2C C3C . 1.451(11) ?
C3C C4C . 1.537(16) ?
C3C H3C1 . 0.9900 ?
C3C H3C2 . 0.9900 ?
C4C O3C . 1.429(14) ?
C4C H4C1 . 0.9900 ?
C4C H4C2 . 0.9900 ?
O3C C5C . 1.393(13) ?
C5C C6C . 1.521(15) ?
C5C H5C1 . 0.9900 ?
C5C H5C2 . 0.9900 ?
C6C O4C . 1.399(13) ?
C6C H6C1 . 0.9900 ?
C6C H6C2 . 0.9900 ?
O4C C7C . 1.370(13) ?
C7C C8C . 1.487(15) ?
C7C H7C1 . 0.9900 ?
C7C H7C2 . 0.9900 ?
C8C O5C . 1.432(12) ?
C8C H8C1 . 0.9900 ?
C8C H8C2 . 0.9900 ?
O5C C9C . 1.403(14) ?
C9C C10C . 1.528(15) ?
C9C H9C1 . 0.9900 ?
C9C H9C2 . 0.9900 ?
C10C H10E . 0.9900 ?
C10C H10F . 0.9900 ?
O1D C1D . 1.414(12) ?
O1D C10D . 1.443(13) ?
C1D C2D . 1.558(17) ?
C1D H1D1 . 0.9900 ?
C1D H1D2 . 0.9900 ?
C2D O2D . 1.341(16) ?
C2D H2D1 . 0.9900 ?
C2D H2D2 . 0.9900 ?
O2D C3D . 1.434(12) ?
C3D C4D . 1.515(17) ?
C3D H3D1 . 0.9900 ?
C3D H3D2 . 0.9900 ?
C4D O3D . 1.409(15) ?
C4D H4D1 . 0.9900 ?
C4D H4D2 . 0.9900 ?
O3D C5D . 1.404(15) ?
C5D C6D . 1.485(16) ?
C5D H5D1 . 0.9900 ?
C5D H5D2 . 0.9900 ?
C6D O4D . 1.372(15) ?
C6D H6D1 . 0.9900 ?
C6D H6D2 . 0.9900 ?
O4D C7D . 1.371(17) ?
C7D C8D . 1.510(18) ?
C7D H7D1 . 0.9900 ?
C7D H7D2 . 0.9900 ?
C8D O5D . 1.426(13) ?
C8D H8D1 . 0.9900 ?
C8D H8D2 . 0.9900 ?
O5D C9D . 1.374(15) ?
C9D C10D . 1.520(15) ?
C9D H9D1 . 0.9900 ?
C9D H9D2 . 0.9900 ?
C10D H10G . 0.9900 ?
C10D H10H . 0.9900 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O12 N1 O11 Cr . . . . -9.2(5) ?
O13 N1 O11 Cr . . . . 172.2(3) ?
O4W Cr O11 N1 . . . . -49.2(3) ?
O3W Cr O11 N1 . . . . 45.3(3) ?
O5W Cr O11 N1 . . . . -135.8(3) ?
O2W Cr O11 N1 . . . . 131.3(3) ?
O1W Cr O11 N1 . . . . -163.9(7) ?
C10A O1A C1A C2A . . . . -179.5(11) ?
O1A C1A C2A O2A . . . . -60.7(14) ?
C1A C2A O2A C3A . . . . 158.5(11) ?
C2A O2A C3A C4A . . . . -152.7(11) ?
O2A C3A C4A O3A . . . . 64.0(14) ?
C3A C4A O3A C5A . . . . -174.6(11) ?
C4A O3A C5A C6A . . . . 165.2(9) ?
O3A C5A C6A O4A . . . . -61.1(13) ?
C5A C6A O4A C7A . . . . 155.1(11) ?
C6A O4A C7A C8A . . . . 176.4(9) ?
O4A C7A C8A O5A . . . . 67.4(13) ?
C7A C8A O5A C9A . . . . 72.7(13) ?
C8A O5A C9A C10A . . . . -169.0(10) ?
C1A O1A C10A C9A . . . . -177.0(11) ?
O5A C9A C10A O1A . . . . 78.5(14) ?
C10B O1B C1B C2B . . . . -80.2(13) ?
O1B C1B C2B O2B . . . . -61.8(14) ?
C1B C2B O2B C3B . . . . 177.1(10) ?
C2B O2B C3B C4B . . . . -160.6(12) ?
O2B C3B C4B O3B . . . . 72.3(14) ?
C3B C4B O3B C5B . . . . -167.9(10) ?
C4B O3B C5B C6B . . . . 165.7(11) ?
O3B C5B C6B O4B . . . . -62.2(13) ?
C5B C6B O4B C7B . . . . 160.9(11) ?
C6B O4B C7B C8B . . . . -157.0(11) ?
O4B C7B C8B O5B . . . . 58.6(14) ?
C7B C8B O5B C9B . . . . 178.3(12) ?
C8B O5B C9B C10B . . . . 165.2(12) ?
C1B O1B C10B C9B . . . . 166.1(12) ?
O5B C9B C10B O1B . . . . -71.3(17) ?
C10C O1C C1C C2C . . . . 154.2(15) ?
O1C C1C C2C O2C . . . . -48.6(16) ?
C1C C2C O2C C3C . . . . 166.6(10) ?
C2C O2C C3C C4C . . . . -161.2(10) ?
O2C C3C C4C O3C . . . . 71.4(12) ?
C3C C4C O3C C5C . . . . -178.5(9) ?
C4C O3C C5C C6C . . . . 89.3(13) ?
O3C C5C C6C O4C . . . . 62.4(14) ?
C5C C6C O4C C7C . . . . -171.9(10) ?
C6C O4C C7C C8C . . . . 157.2(11) ?
O4C C7C C8C O5C . . . . -67.2(14) ?
C7C C8C O5C C9C . . . . 149.0(12) ?
C8C O5C C9C C10C . . . . -177.8(11) ?
C1C O1C C10C C9C . . . . -167.8(14) ?
O5C C9C C10C O1C . . . . 74.8(17) ?
C10D O1D C1D C2D . . . . 171.5(14) ?
O1D C1D C2D O2D . . . . -63(2) ?
C1D C2D O2D C3D . . . . 170.2(13) ?
C2D O2D C3D C4D . . . . -158.1(16) ?
O2D C3D C4D O3D . . . . 68.2(15) ?
C3D C4D O3D C5D . . . . -161.8(13) ?
C4D O3D C5D C6D . . . . 176.1(14) ?
O3D C5D C6D O4D . . . . -54(2) ?
C5D C6D O4D C7D . . . . -89(3) ?
C6D O4D C7D C8D . . . . 167(2) ?
O4D C7D C8D O5D . . . . -63(3) ?
C7D C8D O5D C9D . . . . 160.0(19) ?
C8D O5D C9D C10D . . . . -178.8(15) ?
C1D O1D C10D C9D . . . . -164.7(15) ?
O5D C9D C10D O1D . . . . 46(2) ?
