#------------------------------------------------------------------------------
#$Date: 2023-05-18 02:01:39 +0300 (Thu, 18 May 2023) $
#$Revision: 283840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713059
loop_
_publ_author_name
'Alotaibi, Rajeh'
'Booth, Amy'
'Little, Edmund'
'Brookfield, Adam'
'Achari, Amritroop'
'Lockyer, Selena J.'
'Timco, Grigore A.'
'Whitehead, George F. S.'
'Vitórica-Yrezábal, Iñigo J'
'Chilton, Nicholas F.'
'Nair, Rahul R.'
'Collison, David'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Synthesis and characterization of heterometallic rings templated through
 alkylammonium or imidazolium cations.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00982c
_journal_year                    2023
_chemical_formula_moiety
'C91.903 H165.425 Cr8 F12 O36.761 Zn2, C10 H18 N4, 2.643(C4 H8 O), 2(C0.64 H1.921 N0.32)'
_chemical_formula_sum            'C113.68 H208.26 Cr8 F12 N4.64 O39.38 Zn2'
_chemical_formula_weight         3045.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-04 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.2596(4)
_cell_length_b                   20.8631(3)
_cell_length_c                   22.6682(3)
_cell_measurement_reflns_used    11373
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.2590
_cell_measurement_theta_min      4.2320
_cell_volume                     15729.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  -2.00   1.00    1.00    --    5.00 -26.00 -64.00   26
  2  ω    -54.00 -29.00   1.00    1.00    --  -45.10  26.00  98.00   25
  3  ω   -131.00 -83.00   1.00    1.00    --  -45.10 -26.00 -64.00   48
  4  ω    -76.00 -51.00   1.00    4.00    -- -110.00  26.00  98.00   25
  5  ω   -162.00 -57.00   1.00    4.00    -- -110.00 -26.00 -64.00  105
  6  ω   -131.00 -12.00   1.00    1.00    --  -45.10 -57.00-150.00  119
  7  ω    -76.00 -50.00   1.00    4.00    -- -110.00  57.00  30.00   26
  8  ω   -151.00 -22.00   1.00    4.00    -- -110.00  38.00 -60.00  129
  9  ω   -123.00 -54.00   1.00    4.00    -- -110.00  76.00-120.00   69
 10  ω    -48.00 -22.00   1.00    4.00    -- -110.00  57.00 -60.00   26
 11  ω   -113.00 -64.00   1.00    4.00    -- -110.00  57.00 -60.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0152418000
_diffrn_orient_matrix_UB_12      0.0146944000
_diffrn_orient_matrix_UB_13      -0.0626648000
_diffrn_orient_matrix_UB_21      0.0043742000
_diffrn_orient_matrix_UB_22      -0.0723649000
_diffrn_orient_matrix_UB_23      -0.0120936000
_diffrn_orient_matrix_UB_31      -0.0435320000
_diffrn_orient_matrix_UB_32      -0.0021106000
_diffrn_orient_matrix_UB_33      -0.0232306000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31103
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.133
_diffrn_reflns_theta_min         4.238
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    5.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14d (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       block
_exptl_crystal_F_000             6391
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         8250
_refine_ls_number_restraints     2215
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1016P)²+5.8552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6321
_reflns_number_total             8250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00982c2.cif
_cod_data_source_block           s5332r
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7713059
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.581
_shelx_estimated_absorpt_t_min   0.265
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Shared sites
{Cr1, Zn1}
{Cr1A, Zn1A}
2. Restrained distances
 C48-C47
 1.54 with sigma of 0.02
 C49-C47 = C48_$1-C47 = C24A-C47 = C48-C47
 1.54 with sigma of 0.02
 C20-C17 = C18-C17 = C19-C17
 1.54 with sigma of 0.02
 C1H-C1G = C1G-C1F = C1F-C1E = C1D-C1C = C1C-C1B = C1B-C1A
 1.54 with sigma of 0.02
 O18-C1E = O18-C1H = O19-C1D = O19-C1A
 1.35 with sigma of 0.02
 C50-C46
 1.45 with sigma of 0.02
 N4-C50
 1.14 with sigma of 0.02
 C64-C63_$1 \\sim C63_$1-C63
 with sigma of 0.02
 C1F-C1H \\sim C1E-C1G
 with sigma of 0.04
 O18-C1F \\sim O18-C1G
 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D
 with sigma of 0.02
 O19-C1B \\sim O19-C1C
 with sigma of 0.04
 C1B-C1D \\sim C1A-C1C
 with sigma of 0.04
 C1E-C1F \\sim C1F-C1G \\sim C1G-C1H
 with sigma of 0.02
 O19-C1A \\sim O19-C1D
 with sigma of 0.02
 O18-C1E \\sim O18-C1H
 with sigma of 0.02
 C1H-C1E \\sim C1D-C1A
 with sigma of 0.02
 C1G-C1E \\sim C1H-C1F \\sim C1C-C1A \\sim C1D-C1B
 with sigma of 0.02
 O19-C1C \\sim O19-C1B \\sim O18-C1F \\sim O18-C1G
 with sigma of 0.02
 Cr1A-F8 \\sim Zn1A-F8 \\sim Zn1-F1 \\sim Cr1-F1
 with sigma of 0.02
 Zn1-F2 \\sim Cr1-F2 \\sim Cr1A-F9 \\sim Zn1A-F9
 with sigma of 0.02
3. Restrained planarity
 O20, C61, O20_$1, C62
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(Cr1A) = Uanis(Zn1A)
Uanis(Cr1) = Uanis(Zn1)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3, O4, C6, C7, C8, C9, C10}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O8, O21, C16, C17, C18, C19, C20}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15, O16, C36, C37, C38, C39, C40}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5, O6, C11, C12, C13, C14, C15}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O10, O9, C21, C22, C23, C24, C25}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11, O12, C26, C27, C28, C29, C30}
{C1, C2, C3, C4} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C61, C62, C63, C64}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O14, O13, C31, C32, C33, C34, C35}
7. Others
 Sof(C46)=Sof(C50)=Sof(N4)=0.5*FVAR(2)
 Sof(O19)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 FVAR(1)
 Sof(O18)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(C1G)=
 Sof(H1GA)=Sof(H1GB)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=FVAR(2)
 Sof(O20)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=1-FVAR(3)
 Sof(F7)=Sof(C61)=Sof(C62)=Sof(C64)=Sof(H64C)=Sof(H64B)=Sof(H64A)=Sof(Cr1A)=
 Sof(Zn1A)=0.5*(1-FVAR(4))
 Sof(F8)=Sof(F9)=0.25*(1-FVAR(4))
 Sof(Zn1)=Sof(Cr1)=Sof(F1)=Sof(F2)=0.5*FVAR(4)
 Fixed Sof: Cr3(0.5) C47(0.25) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5) C49(0.5)
 H49A(0.5) H49B(0.5) H49C(0.5) C24A(0.5) H24A(0.5) H24B(0.5) H24C(0.5) N1(0.5)
 H1(0.5) C41(0.5) H41(0.5) C42(0.5) H42(0.5) C43(0.5) H43A(0.5) H43B(0.5)
 H43C(0.5) C44(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) Cr2(0.5) F3(0.5)
 F4(0.5) O1(0.5) O2(0.5) C1(0.5) C2(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5)
 C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) O3(0.5)
 O4(0.5) C6(0.5) C7(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5)
 H9B(0.5) H9C(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) O5(0.5) O6(0.5)
 C11(0.5) C12(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C14(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) O8(0.5) O21(0.5)
 C16(0.5) C17(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) O14(0.5) O13(0.5)
 C31(0.5) C32(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5) H34A(0.5)
 H34B(0.5) H34C(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) Cr4(0.5) F6(0.5)
 F5(0.5) O15(0.5) O16(0.5) C36(0.5) C37(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 H38C(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 H40C(0.5) O10(0.5) O9(0.5) C21(0.5) C22(0.5) C23(0.5) H23A(0.5) H23B(0.5)
 H23C(0.5) C24(0.5) H24D(0.5) H24E(0.5) H24F(0.5) C25(0.5) H25A(0.5) H25B(0.5)
 H25C(0.5) O11(0.5) O12(0.5) C26(0.5) C27(0.5) C28(0.5) H28A(0.5) H28B(0.5)
 H28C(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5)
 H30C(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,
 H1EB), C1F(H1FA,H1FB), C1G(H1GA,H1GB), C1H(H1HA,H1HB)
8.b Me refined with riding coordinates:
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C24A(H24A,H24B,H24C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C23(H23A,H23B,H23C), C24(H24D,H24E,H24F), C25(H25A,H25B,H25C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C63(H63A,H63B,H63C), C64(H64C,
 H64B,H64A)
8.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C41(H41), C42(H42)
8.d Idealised Me refined with riding coordinates:
 C46(H46A,H46B,H46C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.760
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.54624(7) 1.30629(12) 0.60817(8) 0.0482(3) Uani 0.405(3) 1 d D U P A -1
Cr1 Cr 0.54624(7) 1.30629(12) 0.60817(8) 0.0482(3) Uani 0.405(3) 1 d D U P A -1
Cr3 Cr 0.67017(2) 1.4928(2) 0.49342(17) 0.0469(6) Uani 0.5 1 d . U P A -1
F1 F 0.500000 1.36816(14) 0.58211(12) 0.0522(7) Uani 0.810(5) 2 d DS TU P . .
F2 F 0.500000 1.26809(15) 0.64925(13) 0.0654(9) Uani 0.810(5) 2 d DS TU P . .
O17 O 0.53364(7) 1.25464(12) 0.53643(11) 0.0752(6) Uani 1 1 d . U . . .
C52 C 0.500000 1.2384(3) 0.5162(2) 0.0780(13) Uani 1 2 d S TU P A .
C47 C 0.5004(4) 1.1995(5) 0.4588(4) 0.154(4) Uani 0.5 1 d D U P A -1
C48 C 0.4579(4) 1.1771(11) 0.4448(8) 0.192(9) Uani 0.5 1 d D U P A -1
H48A H 0.440809 1.214391 0.436642 0.287 Uiso 0.5 1 calc R U P A -1
H48B H 0.458378 1.149045 0.410138 0.287 Uiso 0.5 1 calc R U P A -1
H48C H 0.447007 1.153509 0.478614 0.287 Uiso 0.5 1 calc R U P A -1
C49 C 0.5239(7) 1.1390(8) 0.4705(12) 0.255(12) Uani 0.5 1 d D U P A -1
H49A H 0.551806 1.149983 0.479877 0.383 Uiso 0.5 1 calc R U P A -1
H49B H 0.511878 1.116034 0.503873 0.383 Uiso 0.5 1 calc R U P A -1
H49C H 0.523249 1.111569 0.435397 0.383 Uiso 0.5 1 calc R U P A -1
C24A C 0.5227(7) 1.2429(11) 0.4118(6) 0.253(12) Uani 0.5 1 d D U P A -1
H24A H 0.506971 1.281854 0.404753 0.380 Uiso 0.5 1 calc R U P A -1
H24B H 0.549356 1.254510 0.426737 0.380 Uiso 0.5 1 calc R U P A -1
H24C H 0.525589 1.219102 0.374717 0.380 Uiso 0.5 1 calc R U P A -1
N2 N 0.500000 1.47752(17) 0.40100(15) 0.0623(8) Uani 1 2 d S TU P . .
N1 N 0.48619(14) 1.4198(2) 0.4759(2) 0.0603(12) Uani 0.5 1 d . U P B -1
H1 H 0.489982 1.392386 0.504866 0.072 Uiso 0.5 1 calc R U P B -1
C41 C 0.45148(19) 1.4501(3) 0.4639(3) 0.0625(14) Uani 0.5 1 d . U P B -1
H41 H 0.426913 1.446238 0.484923 0.075 Uiso 0.5 1 calc R U P B -1
C42 C 0.4581(2) 1.4863(3) 0.4172(3) 0.0689(16) Uani 0.5 1 d . U P B -1
H42 H 0.439113 1.513010 0.397888 0.083 Uiso 0.5 1 calc R U P B -1
C43 C 0.5175(2) 1.5088(3) 0.3506(3) 0.084(2) Uani 0.5 1 d . U P B -1
H43A H 0.497571 1.537197 0.332412 0.125 Uiso 0.5 1 calc R U P B -1
H43B H 0.540856 1.534024 0.363106 0.125 Uiso 0.5 1 calc R U P B -1
H43C H 0.526055 1.476458 0.321809 0.125 Uiso 0.5 1 calc R U P B -1
C44 C 0.51441(17) 1.4383(3) 0.4362(2) 0.0580(12) Uani 0.5 1 d . U P B -1
C45 C 0.5562(2) 1.4173(6) 0.4352(4) 0.089(2) Uani 0.5 1 d . U P B -1
H45A H 0.560763 1.386332 0.467025 0.134 Uiso 0.5 1 calc R U P B -1
H45B H 0.562117 1.397163 0.397162 0.134 Uiso 0.5 1 calc R U P B -1
H45C H 0.573886 1.454428 0.440844 0.134 Uiso 0.5 1 calc R U P B -1
Cr2 Cr 0.63704(10) 1.37731(19) 0.58681(16) 0.0416(4) Uani 0.5 1 d . U P A -1
F3 F 0.5833(5) 1.3592(4) 0.5574(7) 0.0468(18) Uani 0.5 1 d . U P A -1
F4 F 0.6323(6) 1.4574(10) 0.5500(11) 0.045(2) Uani 0.5 1 d . U P A -1
O1 O 0.5880(4) 1.2391(7) 0.6242(11) 0.081(4) Uani 0.5 1 d D U P A -1
O2 O 0.6443(3) 1.2958(4) 0.6243(2) 0.0618(14) Uani 0.5 1 d D U P A -1
C1 C 0.6251(4) 1.2438(6) 0.6296(9) 0.072(3) Uani 0.5 1 d D U P A -1
C2 C 0.6488(5) 1.1848(6) 0.6457(9) 0.130(6) Uani 0.5 1 d D U P A -1
C3 C 0.6245(6) 1.1441(10) 0.6887(11) 0.202(12) Uani 0.5 1 d D U P A -1
H3A H 0.639906 1.105751 0.699213 0.304 Uiso 0.5 1 calc R U P A -1
H3B H 0.618910 1.169106 0.724415 0.304 Uiso 0.5 1 calc R U P A -1
H3C H 0.599108 1.131448 0.670206 0.304 Uiso 0.5 1 calc R U P A -1
C4 C 0.6545(10) 1.1467(12) 0.5896(11) 0.311(18) Uani 0.5 1 d D U P A -1
H4A H 0.669882 1.107716 0.598208 0.466 Uiso 0.5 1 calc R U P A -1
H4B H 0.628160 1.134872 0.573469 0.466 Uiso 0.5 1 calc R U P A -1
H4C H 0.669116 1.172637 0.560624 0.466 Uiso 0.5 1 calc R U P A -1
C5 C 0.6874(6) 1.2046(12) 0.6763(12) 0.198(11) Uani 0.5 1 d D U P A -1
H5A H 0.702888 1.166293 0.686765 0.297 Uiso 0.5 1 calc R U P A -1
H5B H 0.703356 1.231616 0.649765 0.297 Uiso 0.5 1 calc R U P A -1
H5C H 0.680934 1.228718 0.712172 0.297 Uiso 0.5 1 calc R U P A -1
O3 O 0.5620(4) 1.3519(9) 0.6822(9) 0.072(4) Uani 0.5 1 d D U P A -1
O4 O 0.6140(3) 1.4147(5) 0.6598(5) 0.0506(18) Uani 0.5 1 d D U P A -1
C6 C 0.5890(5) 1.3898(9) 0.6967(5) 0.052(3) Uani 0.5 1 d D U P A -1
C7 C 0.5926(4) 1.4133(5) 0.7601(5) 0.057(2) Uani 0.5 1 d D U P A -1
C8 C 0.6180(4) 1.3604(6) 0.7919(7) 0.090(3) Uani 0.5 1 d D U P A -1
H8A H 0.603978 1.319239 0.789399 0.134 Uiso 0.5 1 calc R U P A -1
H8B H 0.644368 1.356871 0.772896 0.134 Uiso 0.5 1 calc R U P A -1
H8C H 0.621597 1.372171 0.833473 0.134 Uiso 0.5 1 calc R U P A -1
C9 C 0.6150(6) 1.4757(6) 0.7648(7) 0.107(5) Uani 0.5 1 d D U P A -1
H9A H 0.641131 1.471675 0.745272 0.161 Uiso 0.5 1 calc R U P A -1
H9B H 0.599350 1.509714 0.745807 0.161 Uiso 0.5 1 calc R U P A -1
H9C H 0.619030 1.486303 0.806519 0.161 Uiso 0.5 1 calc R U P A -1
C10 C 0.5519(4) 1.4162(7) 0.7895(6) 0.094(3) Uani 0.5 1 d D U P A -1
H10A H 0.538345 1.374721 0.785330 0.140 Uiso 0.5 1 calc R U P A -1
H10B H 0.555247 1.426219 0.831403 0.140 Uiso 0.5 1 calc R U P A -1
H10C H 0.535567 1.449630 0.770690 0.140 Uiso 0.5 1 calc R U P A -1
O5 O 0.6893(3) 1.4001(5) 0.6140(3) 0.0578(18) Uani 0.5 1 d D U P A -1
O6 O 0.71464(13) 1.4522(2) 0.5357(2) 0.0591(11) Uani 0.5 1 d D U P A -1
C11 C 0.7170(3) 1.4263(7) 0.5853(6) 0.058(3) Uani 0.5 1 d D U P A -1
C12 C 0.7587(4) 1.4195(7) 0.6131(6) 0.086(3) Uani 0.5 1 d D U P A -1
C13 C 0.7716(5) 1.4859(7) 0.6327(10) 0.175(9) Uani 0.5 1 d D U P A -1
H13A H 0.753089 1.501631 0.663012 0.263 Uiso 0.5 1 calc R U P A -1
H13B H 0.798908 1.484000 0.648826 0.263 Uiso 0.5 1 calc R U P A -1
H13C H 0.771146 1.515063 0.598751 0.263 Uiso 0.5 1 calc R U P A -1
C14 C 0.7567(6) 1.3734(10) 0.6660(8) 0.136(7) Uani 0.5 1 d D U P A -1
H14A H 0.738171 1.390688 0.695697 0.204 Uiso 0.5 1 calc R U P A -1
H14B H 0.747029 1.331455 0.652765 0.204 Uiso 0.5 1 calc R U P A -1
H14C H 0.783516 1.368803 0.683368 0.204 Uiso 0.5 1 calc R U P A -1
C15 C 0.7869(4) 1.3947(8) 0.5665(6) 0.131(5) Uani 0.5 1 d D U P A -1
H15A H 0.778342 1.351795 0.554138 0.197 Uiso 0.5 1 calc R U P A -1
H15B H 0.786487 1.423604 0.532383 0.197 Uiso 0.5 1 calc R U P A -1
H15C H 0.814249 1.392542 0.582458 0.197 Uiso 0.5 1 calc R U P A -1
O8 O 0.6613(2) 1.4180(3) 0.4441(3) 0.0631(14) Uani 0.5 1 d D U P A -1
O21 O 0.6561(2) 1.3409(5) 0.5124(3) 0.0576(15) Uani 0.5 1 d D U P A -1
C16 C 0.6586(5) 1.3603(5) 0.4591(4) 0.062(2) Uani 0.5 1 d D U P A -1
C17 C 0.6595(3) 1.3120(5) 0.4086(4) 0.095(3) Uani 0.5 1 d D U P A -1
C18 C 0.6991(5) 1.3213(10) 0.3748(7) 0.173(7) Uani 0.5 1 d D U P A -1
H18A H 0.701166 1.365918 0.361485 0.260 Uiso 0.5 1 calc R U P A -1
H18B H 0.721811 1.311352 0.400784 0.260 Uiso 0.5 1 calc R U P A -1
H18C H 0.699645 1.292713 0.340517 0.260 Uiso 0.5 1 calc R U P A -1
C19 C 0.6531(6) 1.2447(5) 0.4313(6) 0.158(6) Uani 0.5 1 d D U P A -1
H19A H 0.653795 1.214516 0.398195 0.237 Uiso 0.5 1 calc R U P A -1
H19B H 0.674422 1.233915 0.459428 0.237 Uiso 0.5 1 calc R U P A -1
H19C H 0.626928 1.242096 0.450976 0.237 Uiso 0.5 1 calc R U P A -1
C20 C 0.6263(5) 1.3308(7) 0.3650(6) 0.176(7) Uani 0.5 1 d D U P A -1
H20A H 0.630995 1.374524 0.350786 0.264 Uiso 0.5 1 calc R U P A -1
H20B H 0.626427 1.301101 0.331481 0.264 Uiso 0.5 1 calc R U P A -1
H20C H 0.600122 1.328770 0.384828 0.264 Uiso 0.5 1 calc R U P A -1
O19 O 0.5323(7) 1.2025(11) 0.7796(11) 0.182(7) Uani 0.320(5) 1 d D U P C -1
C1A C 0.5047(9) 1.2512(7) 0.7716(8) 0.147(6) Uani 0.320(5) 1 d D U P C -1
H1AA H 0.511419 1.276843 0.736191 0.177 Uiso 0.320(5) 1 calc R U P C -1
H1AB H 0.504155 1.279948 0.806363 0.177 Uiso 0.320(5) 1 calc R U P C -1
C1B C 0.4638(8) 1.2170(12) 0.7638(19) 0.180(10) Uani 0.320(5) 1 d D U P C -1
H1BA H 0.451807 1.226793 0.724801 0.216 Uiso 0.320(5) 1 calc R U P C -1
H1BB H 0.444607 1.229673 0.795094 0.216 Uiso 0.320(5) 1 calc R U P C -1
C1C C 0.4748(9) 1.1447(10) 0.7687(15) 0.193(9) Uani 0.320(5) 1 d D U P C -1
H1CA H 0.454660 1.121057 0.792440 0.232 Uiso 0.320(5) 1 calc R U P C -1
H1CB H 0.476900 1.124583 0.729266 0.232 Uiso 0.320(5) 1 calc R U P C -1
C1D C 0.5159(7) 1.1465(10) 0.7999(9) 0.153(7) Uani 0.320(5) 1 d D U P C -1
H1DA H 0.512653 1.147358 0.843337 0.184 Uiso 0.320(5) 1 calc R U P C -1
H1DB H 0.532561 1.109110 0.788812 0.184 Uiso 0.320(5) 1 calc R U P C -1
O18 O 0.6028(11) 0.9895(18) 0.5397(14) 0.269(15) Uani 0.341(7) 1 d D U P D -1
C1E C 0.6237(11) 1.033(2) 0.5084(18) 0.290(17) Uani 0.341(7) 1 d D U P D -1
H1EA H 0.652649 1.021895 0.508507 0.348 Uiso 0.341(7) 1 calc R U P D -1
H1EB H 0.620215 1.076086 0.525330 0.348 Uiso 0.341(7) 1 calc R U P D -1
C1F C 0.6069(14) 1.030(3) 0.4455(17) 0.294(17) Uani 0.341(7) 1 d D U P D -1
H1FA H 0.628110 1.018442 0.416895 0.352 Uiso 0.341(7) 1 calc R U P D -1
H1FB H 0.595224 1.072030 0.433999 0.352 Uiso 0.341(7) 1 calc R U P D -1
C1G C 0.5741(13) 0.978(3) 0.4482(18) 0.316(17) Uani 0.341(7) 1 d D U P D -1
H1GA H 0.582758 0.938837 0.427238 0.379 Uiso 0.341(7) 1 calc R U P D -1
H1GB H 0.548623 0.993573 0.430807 0.379 Uiso 0.341(7) 1 calc R U P D -1
C1H C 0.5694(12) 0.965(2) 0.515(2) 0.330(18) Uani 0.341(7) 1 d D U P D -1
H1HA H 0.545137 0.987159 0.530657 0.395 Uiso 0.341(7) 1 calc R U P D -1
H1HB H 0.567111 0.918880 0.523041 0.395 Uiso 0.341(7) 1 calc R U P D -1
O14 O 0.5877(3) 1.7596(8) 0.3663(10) 0.078(4) Uani 0.5 1 d D U P A -1
O13 O 0.6444(3) 1.7157(4) 0.4029(4) 0.091(2) Uani 0.5 1 d D U P A -1
C31 C 0.6243(3) 1.7598(6) 0.3778(9) 0.082(5) Uani 0.5 1 d D U P A -1
C32 C 0.6503(4) 1.8168(7) 0.3609(6) 0.113(5) Uani 0.5 1 d D U P A -1
C33 C 0.6241(7) 1.8729(9) 0.3440(13) 0.204(12) Uani 0.5 1 d D U P A -1
H33A H 0.641034 1.909479 0.333166 0.306 Uiso 0.5 1 calc R U P A -1
H33B H 0.607164 1.860986 0.310308 0.306 Uiso 0.5 1 calc R U P A -1
H33C H 0.606940 1.884688 0.377451 0.306 Uiso 0.5 1 calc R U P A -1
C34 C 0.6743(5) 1.8335(8) 0.4160(7) 0.125(5) Uani 0.5 1 d D U P A -1
H34A H 0.691304 1.797090 0.426943 0.187 Uiso 0.5 1 calc R U P A -1
H34B H 0.691180 1.871014 0.408099 0.187 Uiso 0.5 1 calc R U P A -1
H34C H 0.655736 1.843192 0.448398 0.187 Uiso 0.5 1 calc R U P A -1
C35 C 0.6802(6) 1.7979(11) 0.3125(7) 0.151(7) Uani 0.5 1 d D U P A -1
H35A H 0.696397 1.761405 0.325881 0.227 Uiso 0.5 1 calc R U P A -1
H35B H 0.665473 1.785878 0.276707 0.227 Uiso 0.5 1 calc R U P A -1
H35C H 0.697948 1.834221 0.303801 0.227 Uiso 0.5 1 calc R U P A -1
Cr4 Cr 0.63237(13) 1.6251(2) 0.42552(17) 0.0606(10) Uani 0.5 1 d . U P A -1
F6 F 0.5800(5) 1.6424(7) 0.4382(8) 0.069(3) Uani 0.5 1 d . U P A -1
F5 F 0.6274(6) 1.5342(11) 0.4519(11) 0.045(2) Uani 0.5 1 d . U P A -1
O15 O 0.6223(3) 1.6014(6) 0.3439(6) 0.067(3) Uani 0.5 1 d D U P A -1
O16 O 0.5603(4) 1.6376(8) 0.3222(8) 0.057(3) Uani 0.5 1 d D U P A -1
C36 C 0.5927(4) 1.6076(9) 0.3107(5) 0.056(3) Uani 0.5 1 d D U P A -1
C37 C 0.5993(5) 1.5886(8) 0.2466(6) 0.088(5) Uani 0.5 1 d D U P A -1
C38 C 0.5601(5) 1.5775(14) 0.2160(7) 0.218(12) Uani 0.5 1 d D U P A -1
H38A H 0.543011 1.615415 0.220337 0.328 Uiso 0.5 1 calc R U P A -1
H38B H 0.565012 1.569382 0.174001 0.328 Uiso 0.5 1 calc R U P A -1
H38C H 0.546659 1.540281 0.233512 0.328 Uiso 0.5 1 calc R U P A -1
C39 C 0.6208(8) 1.6468(10) 0.2182(10) 0.198(10) Uani 0.5 1 d D U P A -1
H39A H 0.646456 1.654257 0.238256 0.297 Uiso 0.5 1 calc R U P A -1
H39B H 0.625639 1.638112 0.176365 0.297 Uiso 0.5 1 calc R U P A -1
H39C H 0.603757 1.684967 0.222121 0.297 Uiso 0.5 1 calc R U P A -1
C40 C 0.6283(7) 1.5327(10) 0.2427(9) 0.170(9) Uani 0.5 1 d D U P A -1
H40A H 0.653148 1.543396 0.263629 0.254 Uiso 0.5 1 calc R U P A -1
H40B H 0.615994 1.494760 0.260690 0.254 Uiso 0.5 1 calc R U P A -1
H40C H 0.634348 1.523862 0.201179 0.254 Uiso 0.5 1 calc R U P A -1
O10 O 0.6918(3) 1.6142(5) 0.4043(4) 0.078(3) Uani 0.5 1 d D U P A -1
O9 O 0.71155(15) 1.5202(3) 0.4385(2) 0.0659(12) Uani 0.5 1 d D U P A -1
C21 C 0.7170(4) 1.5706(8) 0.4084(7) 0.076(4) Uani 0.5 1 d D U P A -1
C22 C 0.7568(3) 1.5705(7) 0.3752(6) 0.097(4) Uani 0.5 1 d D U P A -1
C23 C 0.7547(5) 1.5153(8) 0.3311(6) 0.142(5) Uani 0.5 1 d D U P A -1
H23A H 0.732573 1.522799 0.303395 0.213 Uiso 0.5 1 calc R U P A -1
H23B H 0.780075 1.512482 0.309414 0.213 Uiso 0.5 1 calc R U P A -1
H23C H 0.749977 1.475034 0.352378 0.213 Uiso 0.5 1 calc R U P A -1
C24 C 0.7628(7) 1.6334(9) 0.3422(10) 0.142(8) Uani 0.5 1 d D U P A -1
H24D H 0.740489 1.639924 0.314627 0.214 Uiso 0.5 1 calc R U P A -1
H24E H 0.763687 1.668869 0.370448 0.214 Uiso 0.5 1 calc R U P A -1
H24F H 0.788180 1.631748 0.320195 0.214 Uiso 0.5 1 calc R U P A -1
C25 C 0.7909(3) 1.5591(10) 0.4181(7) 0.145(6) Uani 0.5 1 d D U P A -1
H25A H 0.786445 1.518474 0.438842 0.218 Uiso 0.5 1 calc R U P A -1
H25B H 0.816351 1.557091 0.396469 0.218 Uiso 0.5 1 calc R U P A -1
H25C H 0.791857 1.594211 0.446722 0.218 Uiso 0.5 1 calc R U P A -1
O11 O 0.67791(16) 1.5667(3) 0.5454(2) 0.0579(12) Uani 0.5 1 d D U P A -1
O12 O 0.6474(3) 1.6518(5) 0.5070(4) 0.081(2) Uani 0.5 1 d D U P A -1
C26 C 0.6653(4) 1.6220(5) 0.5477(5) 0.064(2) Uani 0.5 1 d D U P A -1
C27 C 0.6711(3) 1.6570(5) 0.6059(5) 0.110(3) Uani 0.5 1 d D U P A -1
C28 C 0.7157(4) 1.6792(11) 0.6011(10) 0.248(12) Uani 0.5 1 d D U P A -1
H28A H 0.718642 1.707949 0.567200 0.372 Uiso 0.5 1 calc R U P A -1
H28B H 0.723378 1.701806 0.637227 0.372 Uiso 0.5 1 calc R U P A -1
H28C H 0.733038 1.641662 0.595765 0.372 Uiso 0.5 1 calc R U P A -1
C29 C 0.6465(5) 1.7172(7) 0.6071(8) 0.166(7) Uani 0.5 1 d D U P A -1
H29A H 0.652800 1.743230 0.572308 0.249 Uiso 0.5 1 calc R U P A -1
H29B H 0.617890 1.706222 0.606954 0.249 Uiso 0.5 1 calc R U P A -1
H29C H 0.652851 1.741622 0.642890 0.249 Uiso 0.5 1 calc R U P A -1
C30 C 0.6644(7) 1.6129(8) 0.6568(4) 0.225(9) Uani 0.5 1 d D U P A -1
H30A H 0.681556 1.575001 0.652460 0.337 Uiso 0.5 1 calc R U P A -1
H30B H 0.671090 1.635046 0.693622 0.337 Uiso 0.5 1 calc R U P A -1
H30C H 0.636130 1.599646 0.657685 0.337 Uiso 0.5 1 calc R U P A -1
F7 F 0.500000 1.3447(10) 0.6122(10) 0.098(5) Uani 0.190(5) 2 d S TU P A 3
O20 O 0.5323(6) 1.2311(9) 0.6683(8) 0.120(6) Uani 0.190(5) 1 d . U P A 3
C61 C 0.500000 1.2086(11) 0.6863(11) 0.103(7) Uani 0.190(5) 2 d DS TU P A 3
C62 C 0.500000 1.1485(14) 0.7248(13) 0.141(8) Uani 0.190(5) 2 d DS TU P A 3
C63 C 0.5375(4) 1.1479(18) 0.7635(14) 0.187(16) Uani 0.190(5) 1 d D U P A 3
H63A H 0.536602 1.184337 0.790823 0.281 Uiso 0.190(5) 1 calc R U P A 3
H63B H 0.538414 1.107862 0.786039 0.281 Uiso 0.190(5) 1 calc R U P A 3
H63C H 0.561461 1.151220 0.738624 0.281 Uiso 0.190(5) 1 calc R U P A 3
C64 C 0.500000 1.0932(13) 0.6820(16) 0.145(12) Uani 0.190(5) 2 d DS TU P A 3
H64C H 0.475614 1.094911 0.657736 0.217 Uiso 0.095(3) 1 calc R U P A 3
H64B H 0.523716 1.096102 0.656434 0.217 Uiso 0.095(3) 1 calc R U P A 3
H64A H 0.500670 1.052744 0.703849 0.217 Uiso 0.190(5) 2 calc R U P A 3
C46 C 0.500000 1.1210(8) 0.6380(14) 0.139(10) Uani 0.320(5) 2 d DS TU P C 1
H46A H 0.500000 1.153362 0.606642 0.208 Uiso 0.640(9) 2 calc R U P C 1
H46B H 0.524058 1.126292 0.662475 0.208 Uiso 0.320(5) 1 calc R U P C 1
H46C H 0.475942 1.126292 0.662475 0.208 Uiso 0.320(5) 1 calc R U P C 1
C50 C 0.500000 1.0602(8) 0.6130(10) 0.130(9) Uani 0.320(5) 2 d DS TU P C 1
N4 N 0.500000 1.0120(10) 0.5931(14) 0.251(19) Uani 0.320(5) 2 d DS TU P C 1
Cr1A Cr 0.5483(4) 1.2927(6) 0.6104(5) 0.070(3) Uani 0.095(3) 1 d D U P A 3
Zn1A Zn 0.5483(4) 1.2927(6) 0.6104(5) 0.070(3) Uani 0.095(3) 1 d D U P A 3
F8 F 0.5556(16) 1.3824(13) 0.5683(18) 0.075(8) Uiso 0.0476(13) 1 d D U P A 3
F9 F 0.6066(5) 1.298(2) 0.601(2) 0.081(7) Uiso 0.0476(13) 1 d D U P A 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Cr1 F1 78.98(12) . . ?
F2 Cr1 O17 90.16(15) . . ?
F2 Cr1 F3 166.0(4) . . ?
F2 Cr1 O1 99.9(5) . . ?
F2 Cr1 O3 90.0(5) . . ?
O17 Cr1 F1 87.06(12) . . ?
O17 Cr1 F3 87.6(4) . . ?
O17 Cr1 O1 85.2(7) . . ?
O17 Cr1 O3 175.1(6) . . ?
F3 Cr1 F1 87.1(4) . . ?
O1 Cr1 F1 172.2(6) . . ?
O1 Cr1 F3 93.6(6) . . ?
O3 Cr1 F1 97.8(6) . . ?
O3 Cr1 F3 93.4(7) . . ?
O3 Cr1 O1 89.9(9) . . ?
F4 Cr3 O6 90.1(6) . . ?
F4 Cr3 O9 173.8(6) . . ?
F4 Cr3 O11 89.3(7) . . ?
O6 Cr3 O11 87.0(2) . . ?
O8 Cr3 F4 88.6(7) . . ?
O8 Cr3 O6 92.8(3) . . ?
O8 Cr3 O9 88.6(3) . . ?
O8 Cr3 O11 177.9(4) . . ?
F5 Cr3 F4 90.8(2) . . ?
F5 Cr3 O6 178.8(7) . . ?
F5 Cr3 O8 88.1(8) . . ?
F5 Cr3 O9 94.5(7) . . ?
F5 Cr3 O11 92.2(8) . . ?
O9 Cr3 O6 84.59(18) . . ?
O9 Cr3 O11 93.5(3) . . ?
Zn1 F1 Cr1 94.58(18) 12_655 . ?
Zn1 F1 Cr1A 4.3(3) 12_655 12_655 ?
Cr1 F1 Cr1A 90.7(3) . 12_655 ?
F1 F1 Zn1 0(10) 12_655 12_655 ?
F1 F1 Cr1 0(10) 12_655 . ?
F1 F1 F7 0(10) 12_655 12_655 ?
F1 F1 Cr1A 0(10) 12_655 12_655 ?
F7 F1 Cr1A 52.1(7) 12_655 12_655 ?
Zn1 F2 Cr1 102.90(17) 12_655 . ?
F2 F2 Zn1 0(10) 12_655 12_655 ?
F2 F2 Cr1 0(10) 12_655 . ?
F2 F2 Cr1A 0(10) 12_655 12_655 ?
C52 O17 Cr1 129.1(3) . . ?
C52 O17 Cr1A 131.1(4) . . ?
O17 C52 O17 126.0(4) 12_655 . ?
O17 C52 C47 117.3(5) 12_655 . ?
O17 C52 C47 116.4(5) . . ?
C52 C47 C24A 105.8(8) . . ?
C48 C47 C52 109.3(9) . . ?
C48 C47 C24A 118.1(17) . . ?
C49 C47 C52 107.2(11) . . ?
C49 C47 C48 105.2(16) . . ?
C49 C47 C24A 110.7(15) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C24A H24A 109.5 . . ?
C47 C24A H24B 109.5 . . ?
C47 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C43 N2 C42 122.2(5) . . ?
C44 N2 C42 106.9(4) . . ?
C44 N2 C43 130.9(4) . . ?
C41 N1 H1 125.5 . . ?
C41 N1 C44 109.0(5) . . ?
C44 N1 H1 125.5 . . ?
N1 C41 H41 126.6 . . ?
C42 C41 N1 106.8(6) . . ?
C42 C41 H41 126.6 . . ?
N2 C42 H42 126.5 . . ?
C41 C42 N2 107.0(6) . . ?
C41 C42 H42 126.5 . . ?
N2 C43 H43A 109.5 . . ?
N2 C43 H43B 109.5 . . ?
N2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C44 N1 110.3(5) . . ?
N2 C44 C45 123.8(6) . . ?
N1 C44 C45 125.9(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F3 Cr2 O4 90.5(6) . . ?
F3 Cr2 O21 85.8(5) . . ?
F4 Cr2 F3 86.8(7) . . ?
F4 Cr2 O2 177.6(7) . . ?
F4 Cr2 O4 89.4(8) . . ?
F4 Cr2 O5 89.9(8) . . ?
F4 Cr2 O21 89.4(8) . . ?
O2 Cr2 F3 95.5(4) . . ?
O2 Cr2 O4 91.6(4) . . ?
O2 Cr2 O21 89.8(3) . . ?
O5 Cr2 F3 176.6(5) . . ?
O5 Cr2 O2 87.9(4) . . ?
O5 Cr2 O4 89.1(4) . . ?
O5 Cr2 O21 94.6(3) . . ?
O21 Cr2 O4 176.1(5) . . ?
Cr2 F3 Cr1 118.2(7) . . ?
Cr2 F4 Cr3 125.4(11) . . ?
C1 O1 Cr1 130.5(10) . . ?
C1 O2 Cr2 137.8(8) . . ?
O1 C1 O2 123.9(12) . . ?
O1 C1 C2 118.7(11) . . ?
O2 C1 C2 117.3(10) . . ?
C1 C2 C3 109.3(12) . . ?
C1 C2 C4 107.0(13) . . ?
C1 C2 C5 109.4(11) . . ?
C4 C2 C3 108.1(14) . . ?
C4 C2 C5 115.0(16) . . ?
C5 C2 C3 107.9(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O3 Cr1 135.7(13) . . ?
C6 O4 Cr2 129.2(10) . . ?
O3 C6 O4 123.5(12) . . ?
O3 C6 C7 120.8(11) . . ?
O4 C6 C7 115.6(11) . . ?
C6 C7 C8 104.5(10) . . ?
C9 C7 C6 112.6(10) . . ?
C9 C7 C8 108.0(10) . . ?
C9 C7 C10 112.2(10) . . ?
C10 C7 C6 111.1(10) . . ?
C10 C7 C8 108.0(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 O5 Cr2 127.7(8) . . ?
C11 O6 Cr3 132.4(7) . . ?
O5 C11 C12 114.3(9) . . ?
O6 C11 O5 127.6(9) . . ?
O6 C11 C12 117.8(9) . . ?
C11 C12 C14 109.8(10) . . ?
C13 C12 C11 107.0(10) . . ?
C13 C12 C14 110.8(13) . . ?
C15 C12 C11 107.9(10) . . ?
C15 C12 C13 110.1(12) . . ?
C15 C12 C14 111.2(12) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Cr3 128.7(6) . . ?
C16 O21 Cr2 135.6(8) . . ?
O8 C16 O21 124.4(9) . . ?
O8 C16 C17 115.4(8) . . ?
O21 C16 C17 120.2(9) . . ?
C16 C17 C18 107.9(10) . . ?
C16 C17 C20 107.5(9) . . ?
C18 C17 C20 105.4(11) . . ?
C19 C17 C16 110.8(7) . . ?
C19 C17 C18 114.2(11) . . ?
C19 C17 C20 110.8(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1D O19 C1A 114.0(17) . . ?
O19 C1A H1AA 110.7 . . ?
O19 C1A H1AB 110.7 . . ?
O19 C1A C1B 105.0(12) . . ?
H1AA C1A H1AB 108.8 . . ?
C1B C1A H1AA 110.7 . . ?
C1B C1A H1AB 110.7 . . ?
C1A C1B H1BA 111.1 . . ?
C1A C1B H1BB 111.1 . . ?
C1A C1B C1C 103.4(8) . . ?
H1BA C1B H1BB 109.0 . . ?
C1C C1B H1BA 111.1 . . ?
C1C C1B H1BB 111.1 . . ?
C1B C1C H1CA 111.2 . . ?
C1B C1C H1CB 111.2 . . ?
H1CA C1C H1CB 109.2 . . ?
C1D C1C C1B 102.6(10) . . ?
C1D C1C H1CA 111.2 . . ?
C1D C1C H1CB 111.2 . . ?
O19 C1D C1C 102.7(14) . . ?
O19 C1D H1DA 111.2 . . ?
O19 C1D H1DB 111.2 . . ?
C1C C1D H1DA 111.2 . . ?
C1C C1D H1DB 111.2 . . ?
H1DA C1D H1DB 109.1 . . ?
C1E O18 C1H 117(2) . . ?
O18 C1E H1EA 110.5 . . ?
O18 C1E H1EB 110.5 . . ?
O18 C1E C1F 106.3(14) . . ?
H1EA C1E H1EB 108.7 . . ?
C1F C1E H1EA 110.5 . . ?
C1F C1E H1EB 110.5 . . ?
C1E C1F H1FA 110.9 . . ?
C1E C1F H1FB 110.9 . . ?
C1E C1F C1G 104.2(9) . . ?
H1FA C1F H1FB 108.9 . . ?
C1G C1F H1FA 110.9 . . ?
C1G C1F H1FB 110.9 . . ?
C1F C1G H1GA 111.1 . . ?
C1F C1G H1GB 111.1 . . ?
C1F C1G C1H 103.5(11) . . ?
H1GA C1G H1GB 109.0 . . ?
C1H C1G H1GA 111.1 . . ?
C1H C1G H1GB 111.1 . . ?
O18 C1H C1G 104.9(17) . . ?
O18 C1H H1HA 110.8 . . ?
O18 C1H H1HB 110.8 . . ?
C1G C1H H1HA 110.8 . . ?
C1G C1H H1HB 110.8 . . ?
H1HA C1H H1HB 108.8 . . ?
Zn1 O14 Cr1 0.00(9) 4_586 4_586 ?
C31 O14 Zn1 127.3(12) . 4_586 ?
C31 O14 Cr1 127.3(12) . 4_586 ?
C31 O13 Cr4 134.0(8) . . ?
O14 C31 O13 127.2(11) . . ?
O14 C31 C32 120.4(11) . . ?
O13 C31 C32 112.4(9) . . ?
C31 C32 C34 105.7(10) . . ?
C31 C32 C35 110.3(11) . . ?
C33 C32 C31 109.9(11) . . ?
C33 C32 C34 109.6(12) . . ?
C33 C32 C35 113.1(13) . . ?
C34 C32 C35 107.9(11) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O13 Cr4 O10 81.5(4) . . ?
F6 Cr4 O13 92.6(6) . . ?
F6 Cr4 F5 93.5(8) . . ?
F6 Cr4 O15 92.0(7) . . ?
F6 Cr4 O10 173.3(6) . . ?
F6 Cr4 O12 92.2(7) . . ?
F5 Cr4 O13 172.9(7) . . ?
F5 Cr4 O10 92.6(7) . . ?
O15 Cr4 O13 91.8(5) . . ?
O15 Cr4 F5 91.6(8) . . ?
O15 Cr4 O10 85.1(5) . . ?
O15 Cr4 O12 175.1(5) . . ?
O12 Cr4 O13 85.7(4) . . ?
O12 Cr4 F5 90.5(8) . . ?
O12 Cr4 O10 90.4(4) . . ?
Zn1 F6 Cr1 0.00(11) 4_586 4_586 ?
Cr4 F6 Zn1 127.2(9) . 4_586 ?
Cr4 F6 Cr1 127.2(9) . 4_586 ?
Cr3 F5 Cr4 120.9(10) . . ?
C36 O15 Cr4 133.2(10) . . ?
Zn1 O16 Cr1 0.00(12) 4_586 4_586 ?
C36 O16 Zn1 129.8(12) . 4_586 ?
C36 O16 Cr1 129.8(12) . 4_586 ?
O15 C36 O16 126.7(12) . . ?
O15 C36 C37 115.8(11) . . ?
O16 C36 C37 116.4(12) . . ?
C36 C37 C39 105.1(12) . . ?
C38 C37 C36 111.0(11) . . ?
C38 C37 C39 109.3(15) . . ?
C38 C37 C40 114.0(14) . . ?
C40 C37 C36 110.4(11) . . ?
C40 C37 C39 106.6(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C21 O10 Cr4 135.8(10) . . ?
C21 O9 Cr3 133.7(7) . . ?
O10 C21 O9 123.6(11) . . ?
O10 C21 C22 123.4(10) . . ?
O9 C21 C22 113.0(10) . . ?
C21 C22 C23 106.5(11) . . ?
C24 C22 C21 110.9(11) . . ?
C24 C22 C23 109.6(12) . . ?
C25 C22 C21 109.5(10) . . ?
C25 C22 C23 109.6(11) . . ?
C25 C22 C24 110.7(13) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24D 109.5 . . ?
C22 C24 H24E 109.5 . . ?
C22 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 O11 Cr3 136.1(6) . . ?
C26 O12 Cr4 131.2(8) . . ?
O11 C26 O12 126.3(9) . . ?
O11 C26 C27 116.4(9) . . ?
O12 C26 C27 117.3(9) . . ?
C26 C27 C28 101.7(10) . . ?
C29 C27 C26 110.4(9) . . ?
C29 C27 C28 105.8(12) . . ?
C30 C27 C26 110.8(9) . . ?
C30 C27 C28 112.3(13) . . ?
C30 C27 C29 114.9(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F7 F7 Cr1A 0(10) 12_655 . ?
F7 F7 Cr1A 0(10) 12_655 12_655 ?
Cr1A F7 Cr1A 111.9(12) . 12_655 ?
F2 O20 Cr1A 68.3(8) 12_655 . ?
C61 O20 C61 0(2) 12_655 . ?
C61 O20 Cr1A 136.2(17) . . ?
C61 O20 Cr1A 136.2(17) 12_655 . ?
F2 C61 C62 179.3(17) 12_655 . ?
O20 C61 C62 119.9(13) 12_655 . ?
O20 C61 C62 119.9(13) . . ?
C61 C61 O20 0(10) 12_655 . ?
C61 C61 C62 0(10) 12_655 . ?
C61 C62 C61 0.0(18) 12_655 . ?
C63 C62 C61 109.6(16) 12_655 . ?
C63 C62 C61 109.6(16) . . ?
C64 C62 C61 105.1(17) . . ?
C64 C62 C63 111.4(12) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64C 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64A 109.5 . . ?
H64C C64 H64B 109.5 . . ?
H64C C64 H64A 109.5 . . ?
H64B C64 H64A 109.5 . . ?
H46B C64 H46C 88.7 12_655 12_655 ?
H46A C46 H64C 130.6 . 12_655 ?
H46A C46 H64B 129.8 . 12_655 ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H64C 37.3 . 12_655 ?
H46B C46 H64B 116.8 . 12_655 ?
H46B C46 H46C 109.5 . . ?
H46C C46 H64C 115.9 . 12_655 ?
H46C C46 H64B 37.2 . 12_655 ?
C50 C46 H64C 73.0(19) . 12_655 ?
C50 C46 H64B 72.9(19) . 12_655 ?
C50 C46 H46A 109.5 . . ?
C50 C46 H46B 109.5 . . ?
C50 C46 H46C 109.5 . . ?
C46 C50 H64C 43.7(12) . 12_655 ?
C46 C50 H64B 42.3(11) . 12_655 ?
N4 C50 H64C 136.3(18) . 12_655 ?
N4 C50 H64B 137.8(18) . 12_655 ?
N4 C50 C46 180(3) . . ?
O17 Cr1A F7 92.3(7) . 12_655 ?
O17 Cr1A F7 92.3(7) . . ?
O17 Cr1A F8 90.1(13) . . ?
O17 Cr1A F9 100.2(15) . . ?
F7 Cr1A F7 0.0(14) 12_655 . ?
F7 Cr1A F8 67.0(16) 12_655 . ?
F7 Cr1A F8 67.0(16) . . ?
F7 Cr1A F9 142.3(15) 12_655 . ?
F7 Cr1A F9 142.3(15) . . ?
O20 Cr1A O17 104.5(8) . . ?
O20 Cr1A F7 97.5(11) . . ?
O20 Cr1A F8 159.4(16) . . ?
O20 Cr1A F9 113.2(15) . . ?
F9 Cr1A F8 77(2) . . ?
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 F1 2.093(3) . ?
Cr1 F2 1.967(3) . ?
Cr1 O17 1.995(3) . ?
Cr1 F3 2.016(15) . ?
Cr1 O1 2.005(15) . ?
Cr1 O3 1.998(18) . ?
Cr3 F4 1.94(2) . ?
Cr3 O6 1.955(6) . ?
Cr3 O8 1.942(8) . ?
Cr3 F5 1.91(2) . ?
Cr3 O9 1.942(6) . ?
Cr3 O11 1.956(7) . ?
F1 F1 0.000(6) 12_655 ?
F1 F7 0.84(2) 12_655 ?
F1 Cr1A 2.338(12) 12_655 ?
F2 F2 0.000(9) 12_655 ?
F2 Cr1A 1.903(12) 12_655 ?
O17 C52 1.256(3) . ?
O17 Cr1A 1.918(11) . ?
C52 C47 1.535(8) . ?
C47 C48 1.522(13) . ?
C47 C49 1.509(16) . ?
C47 C24A 1.583(15) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
N2 C42 1.452(7) . ?
N2 C43 1.440(6) . ?
N2 C44 1.240(7) . ?
N1 H1 0.8800 . ?
N1 C41 1.344(8) . ?
N1 C44 1.355(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.317(9) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.458(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
Cr2 F3 1.946(15) . ?
Cr2 F4 1.87(2) . ?
Cr2 O2 1.917(8) . ?
Cr2 O4 1.983(11) . ?
Cr2 O5 1.905(9) . ?
Cr2 O21 1.954(9) . ?
O1 C1 1.244(11) . ?
O2 C1 1.264(10) . ?
C1 C2 1.506(11) . ?
C2 C3 1.525(13) . ?
C2 C4 1.513(13) . ?
C2 C5 1.517(13) . ?
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 . ?
O3 C6 1.243(11) . ?
O4 C6 1.288(10) . ?
C6 C7 1.522(10) . ?
C7 C8 1.566(11) . ?
C7 C9 1.503(11) . ?
C7 C10 1.511(11) . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O5 C11 1.252(11) . ?
O6 C11 1.250(10) . ?
C11 C12 1.532(10) . ?
C12 C13 1.516(12) . ?
C12 C14 1.539(12) . ?
C12 C15 1.505(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.255(9) . ?
O21 C16 1.277(10) . ?
C16 C17 1.526(10) . ?
C17 C18 1.535(11) . ?
C17 C19 1.511(10) . ?
C17 C20 1.535(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O19 C1A 1.382(13) . ?
O19 C1D 1.369(13) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1B 1.549(13) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.556(14) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.539(13) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
O18 C1E 1.339(14) . ?
O18 C1H 1.342(15) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C1F 1.533(13) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1F C1G 1.539(14) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G C1H 1.546(14) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
O14 C31 1.245(11) . ?
O13 C31 1.271(10) . ?
O13 Cr4 1.998(10) . ?
C31 C32 1.521(9) . ?
C32 C33 1.510(12) . ?
C32 C34 1.520(12) . ?
C32 C35 1.534(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Cr4 F6 1.802(18) . ?
Cr4 F5 2.00(2) . ?
Cr4 O15 1.944(13) . ?
Cr4 O10 2.047(12) . ?
Cr4 O12 1.992(11) . ?
O15 C36 1.246(11) . ?
O16 C36 1.272(11) . ?
C36 C37 1.522(10) . ?
C37 C38 1.495(12) . ?
C37 C39 1.548(14) . ?
C37 C40 1.515(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O10 C21 1.241(11) . ?
O9 C21 1.266(11) . ?
C21 C22 1.523(10) . ?
C22 C23 1.526(13) . ?
C22 C24 1.523(11) . ?
C22 C25 1.512(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O11 C26 1.229(10) . ?
O12 C26 1.261(10) . ?
C26 C27 1.522(10) . ?
C27 C28 1.557(13) . ?
C27 C29 1.499(12) . ?
C27 C30 1.492(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
F7 F7 0.00(5) 12_655 ?
F7 Cr1A 1.939(16) . ?
F7 Cr1A 1.939(16) 12_655 ?
O20 C61 1.24(2) 12_655 ?
O20 C61 1.24(2) . ?
O20 Cr1A 1.91(2) . ?
C61 C61 0.00(5) 12_655 ?
C61 C62 1.527(15) . ?
C62 C63 1.524(14) 12_655 ?
C62 C63 1.524(14) . ?
C62 C64 1.508(16) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64C 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H46B 1.15(3) 12_655 ?
C64 H46C 1.15(3) 12_655 ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C50 1.389(17) . ?
C50 N4 1.102(17) . ?
Cr1A F8 2.114(14) . ?
Cr1A F9 1.954(15) . ?
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
Zn1 O14 C31 O13 8(4) 4_586 . . . ?
Zn1 O14 C31 C32 -173.1(14) 4_586 . . . ?
Zn1 O16 C36 O15 8(3) 4_586 . . . ?
Zn1 O16 C36 C37 -159.7(13) 4_586 . . . ?
Cr1 O17 C52 O17 3.8(9) . . . 12_655 ?
Cr1 O17 C52 C47 178.6(6) . . . . ?
Cr1 O1 C1 O2 -2(4) . . . . ?
Cr1 O1 C1 C2 176.1(16) . . . . ?
Cr1 O3 C6 O4 7(4) . . . . ?
Cr1 O3 C6 C7 -177.5(14) . . . . ?
Cr1 O14 C31 O13 8(4) 4_586 . . . ?
Cr1 O14 C31 C32 -173.1(14) 4_586 . . . ?
Cr1 O16 C36 O15 8(3) 4_586 . . . ?
Cr1 O16 C36 C37 -159.7(13) 4_586 . . . ?
Cr3 O6 C11 O5 26(2) . . . . ?
Cr3 O6 C11 C12 -159.8(8) . . . . ?
Cr3 O8 C16 O21 10(2) . . . . ?
Cr3 O8 C16 C17 -168.8(7) . . . . ?
Cr3 O9 C21 O10 -8(3) . . . . ?
Cr3 O9 C21 C22 175.3(8) . . . . ?
Cr3 O11 C26 O12 -15(2) . . . . ?
Cr3 O11 C26 C27 163.9(7) . . . . ?
F2 O20 C61 O20 8(2) 12_655 . . 12_655 ?
F2 O20 C61 C61 0.0(11) 12_655 . . 12_655 ?
F2 O20 C61 C62 -179(2) 12_655 . . . ?
O17 C52 C47 C48 173.2(13) . . . . ?
O17 C52 C47 C48 -11.5(16) 12_655 . . . ?
O17 C52 C47 C49 59.6(14) . . . . ?
O17 C52 C47 C49 -125.1(13) 12_655 . . . ?
O17 C52 C47 C24A -58.6(14) . . . . ?
O17 C52 C47 C24A 116.7(13) 12_655 . . . ?
N1 C41 C42 N2 -1.0(8) . . . . ?
C41 N1 C44 N2 0.2(7) . . . . ?
C41 N1 C44 C45 178.4(9) . . . . ?
C42 N2 C44 N1 -0.8(6) . . . . ?
C42 N2 C44 C45 -179.0(7) . . . . ?
C43 N2 C42 C41 178.3(6) . . . . ?
C43 N2 C44 N1 -177.7(6) . . . . ?
C43 N2 C44 C45 4.1(11) . . . . ?
C44 N2 C42 C41 1.1(7) . . . . ?
C44 N1 C41 C42 0.5(8) . . . . ?
Cr2 O2 C1 O1 -23(3) . . . . ?
Cr2 O2 C1 C2 159.1(11) . . . . ?
Cr2 O4 C6 O3 -33(3) . . . . ?
Cr2 O4 C6 C7 151.0(11) . . . . ?
Cr2 O5 C11 O6 12(3) . . . . ?
Cr2 O5 C11 C12 -162.0(9) . . . . ?
Cr2 O21 C16 O8 26(2) . . . . ?
Cr2 O21 C16 C17 -155.7(9) . . . . ?
F3 Cr2 F4 Cr3 -125.7(15) . . . . ?
O1 C1 C2 C3 -37(2) . . . . ?
O1 C1 C2 C4 80(3) . . . . ?
O1 C1 C2 C5 -154(2) . . . . ?
O2 C1 C2 C3 141.3(17) . . . . ?
O2 C1 C2 C4 -102(2) . . . . ?
O2 C1 C2 C5 23(2) . . . . ?
O3 C6 C7 C8 86(2) . . . . ?
O3 C6 C7 C9 -157.3(19) . . . . ?
O3 C6 C7 C10 -31(2) . . . . ?
O4 Cr2 F4 Cr3 143.8(14) . . . . ?
O4 C6 C7 C8 -98.3(17) . . . . ?
O4 C6 C7 C9 19(2) . . . . ?
O4 C6 C7 C10 145.5(14) . . . . ?
O5 Cr2 F4 Cr3 54.7(14) . . . . ?
O5 C11 C12 C13 -112.5(16) . . . . ?
O5 C11 C12 C14 7.8(19) . . . . ?
O5 C11 C12 C15 129.0(15) . . . . ?
O6 C11 C12 C13 72.8(18) . . . . ?
O6 C11 C12 C14 -166.9(15) . . . . ?
O6 C11 C12 C15 -45.6(17) . . . . ?
O8 C16 C17 C18 58.5(16) . . . . ?
O8 C16 C17 C19 -175.8(13) . . . . ?
O8 C16 C17 C20 -54.7(16) . . . . ?
O21 Cr2 F4 Cr3 -39.9(14) . . . . ?
O21 C16 C17 C18 -120.2(14) . . . . ?
O21 C16 C17 C19 5.4(17) . . . . ?
O21 C16 C17 C20 126.6(14) . . . . ?
O19 C1A C1B C1C 0(3) . . . . ?
C1A O19 C1D C1C 36(3) . . . . ?
C1A C1B C1C C1D 19(3) . . . . ?
C1B C1C C1D O19 -32(3) . . . . ?
C1D O19 C1A C1B -23(3) . . . . ?
O18 C1E C1F C1G -1(6) . . . . ?
C1E O18 C1H C1G 20(7) . . . . ?
C1E C1F C1G C1H 11(6) . . . . ?
C1F C1G C1H O18 -18(7) . . . . ?
C1H O18 C1E C1F -13(6) . . . . ?
O14 C31 C32 C33 13(3) . . . . ?
O14 C31 C32 C34 131(2) . . . . ?
O14 C31 C32 C35 -112(2) . . . . ?
O13 C31 C32 C33 -167.6(17) . . . . ?
O13 C31 C32 C34 -49.4(19) . . . . ?
O13 C31 C32 C35 67.0(18) . . . . ?
O13 Cr4 F6 Zn1 42.0(11) . . . 4_586 ?
O13 Cr4 F6 Cr1 42.0(11) . . . 4_586 ?
Cr4 O13 C31 O14 10(4) . . . . ?
Cr4 O13 C31 C32 -169.6(9) . . . . ?
Cr4 O15 C36 O16 6(3) . . . . ?
Cr4 O15 C36 C37 173.2(11) . . . . ?
Cr4 O10 C21 O9 -12(3) . . . . ?
Cr4 O10 C21 C22 164.5(11) . . . . ?
Cr4 O12 C26 O11 0(2) . . . . ?
Cr4 O12 C26 C27 -178.7(8) . . . . ?
F5 Cr4 F6 Zn1 -141.7(12) . . . 4_586 ?
F5 Cr4 F6 Cr1 -141.7(12) . . . 4_586 ?
O15 Cr4 F6 Zn1 -49.9(12) . . . 4_586 ?
O15 Cr4 F6 Cr1 -49.9(12) . . . 4_586 ?
O15 C36 C37 C38 161.5(18) . . . . ?
O15 C36 C37 C39 -80(2) . . . . ?
O15 C36 C37 C40 34(2) . . . . ?
O16 C36 C37 C38 -30(2) . . . . ?
O16 C36 C37 C39 88(2) . . . . ?
O16 C36 C37 C40 -157.1(19) . . . . ?
O10 C21 C22 C23 -113(2) . . . . ?
O10 C21 C22 C24 6(2) . . . . ?
O10 C21 C22 C25 128(2) . . . . ?
O9 C21 C22 C23 63.7(17) . . . . ?
O9 C21 C22 C24 -177.2(16) . . . . ?
O9 C21 C22 C25 -55(2) . . . . ?
O11 C26 C27 C28 80.8(16) . . . . ?
O11 C26 C27 C29 -167.3(14) . . . . ?
O11 C26 C27 C30 -38.7(17) . . . . ?
O12 Cr4 F6 Zn1 127.7(11) . . . 4_586 ?
O12 Cr4 F6 Cr1 127.7(11) . . . 4_586 ?
O12 C26 C27 C28 -100.5(16) . . . . ?
O12 C26 C27 C29 11.4(18) . . . . ?
O12 C26 C27 C30 139.9(15) . . . . ?
O20 C61 C62 C61 0(100) . . . 12_655 ?
O20 C61 C62 C61 0(100) 12_655 . . 12_655 ?
O20 C61 C62 C63 -33.4(19) 12_655 . . 12_655 ?
O20 C61 C62 C63 33.4(19) . . . . ?
O20 C61 C62 C63 153.8(16) . . . 12_655 ?
O20 C61 C62 C63 -153.8(16) 12_655 . . . ?
O20 C61 C62 C64 -86.4(15) . . . . ?
O20 C61 C62 C64 86.4(15) 12_655 . . . ?
C61 O20 C61 F2 0(100) 12_655 . . 12_655 ?
C61 O20 C61 O20 0(100) 12_655 . . 12_655 ?
C61 O20 C61 C62 0(100) 12_655 . . . ?
C61 C61 C62 C63 0(4) 12_655 . . . ?
C61 C61 C62 C63 0(4) 12_655 . . 12_655 ?
C61 C61 C62 C64 0(100) 12_655 . . . ?
Cr1A O17 C52 O17 14.4(10) . . . 12_655 ?
Cr1A O20 C61 F2 -14.3(17) . . . 12_655 ?
Cr1A O20 C61 O20 -6(4) . . . 12_655 ?
Cr1A O20 C61 C61 0.0(7) . . . 12_655 ?
Cr1A O20 C61 C62 167(2) . . . . ?
