#------------------------------------------------------------------------------
#$Date: 2023-05-18 02:01:39 +0300 (Thu, 18 May 2023) $
#$Revision: 283840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713064.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_7713064
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
'C85 H153 Cr8 F11 O34 Zn, 2(C3 H5 N2), [+ solvents]'
_chemical_formula_sum            'C93 H163 Cr8 F11 N2 O34 Zn'
_chemical_formula_weight         2543.61
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_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                120
_cell_formula_units_Z            6
_cell_length_a                   36.4236(5)
_cell_length_b                   36.4236(5)
_cell_length_c                   19.1203(3)
_cell_measurement_reflns_used    14423
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.5790
_cell_measurement_theta_min      2.6870
_cell_volume                     21968.0(5)
_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 2019/2 (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 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00 -20.00   1.00    1.00    --  -45.10 -34.00-117.00  109
  2  ω   -115.00 -47.00   1.00    5.00    -- -110.00  60.00  31.00   68
  3  ω   -184.00-123.00   1.00    5.00    -- -110.00 -60.00-108.00   61
  4  ω    -64.00   8.00   1.00    1.00    --  -45.10  60.00  31.00   72
  5  ω   -130.00 -21.00   1.00    5.00    -- -110.00  57.00-150.00  109
  6  ω   -150.00 -22.00   1.00    5.00    -- -110.00  38.00-150.00  128
;
_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      -0.0371437000
_diffrn_orient_matrix_UB_12      -0.0271620000
_diffrn_orient_matrix_UB_13      0.0496210000
_diffrn_orient_matrix_UB_21      0.0288816000
_diffrn_orient_matrix_UB_22      0.0214635000
_diffrn_orient_matrix_UB_23      0.0635106000
_diffrn_orient_matrix_UB_31      -0.0128877000
_diffrn_orient_matrix_UB_32      0.0344066000
_diffrn_orient_matrix_UB_33      -0.0005218000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37098
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.227
_diffrn_reflns_theta_min         2.802
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    5.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37025
_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    1.154
_exptl_crystal_description       block
_exptl_crystal_F_000             7968
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.994
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         37098
_refine_ls_number_restraints     4069
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.2110
_refine_ls_R_factor_gt           0.1326
_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)+(0.0826P)²+146.7259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2866
_refine_ls_wR_factor_ref         0.3416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20401
_reflns_number_total             37098
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 120.1670° 
 around [-0.01 -0.05 1.00] (reciprocal) or [-0.01 -0.02 1.00] (direct)
;
_cod_data_source_file            d3dt00982c2.cif
_cod_data_source_block           s5330r_twin1_hklf4
_cod_original_cell_volume        21968.0(7)
_cod_database_code               7713064
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.503
_shelx_estimated_absorpt_t_min   0.218
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.80933
 0.19067
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(Cr8) = Uanis(Cr7)
Uanis(F16A) = Uanis(F16)
Uanis(Zn12) = Uanis(Cr2)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. 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
{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
{O7, O8, C16, C17, C18, C19, C20}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9, O10, 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}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13, O14, C31, C32, C33, C34, C35}
{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
{O1A, O2A, C1A, C2A, C3A, C4A, C5A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3A, O4A, C6A, C7A, C8A, C9A, C10A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5A, O6A, C11A, C12A, C13A, C14A, C15A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7A, O8A, C16A, C17A, C18A, C19A, C20A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9A, O10A, C21A, C22A, C23A, C24A, C25A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11A, O12A, C26A, C27A, C28A, C29A, C30A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13A, O14A, C31A, C32A, C33A, C34A, C35A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15A, O16A, C36A, C37A, C38A, C39A, C40A}
5. Others
 Fixed Sof: Cr6(0.5) F16(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) C2H(0.5)
 H2HA(0.5) H2HB(0.5) H2HC(0.5) C1I(0.5) H1IA(0.5) H1IB(0.5) H1IC(0.5) Cr5(0.5)
 Cr8(0.5) Cr11(0.5) Zn12(0.5) F8(0.5) F10(0.5) F12(0.5) F13(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) O7(0.5) O8(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) O9(0.5) O10(0.5) C21(0.5) C22(0.5)
 C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(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) O13(0.5) O14(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) 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) Cr2(0.5) Cr7(0.5) Cr9(0.5) Cr10(0.5)
 F7(0.5) F9(0.5) F11(0.5) F15(0.5) O1A(0.5) O2A(0.5) C1A(0.5) C2A(0.5) C3A(0.5)
 H3AA(0.5) H3AB(0.5) H3AC(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5) C5A(0.5)
 H5AA(0.5) H5AB(0.5) H5AC(0.5) O3A(0.5) O4A(0.5) C6A(0.5) C7A(0.5) C8A(0.5)
 H8AA(0.5) H8AB(0.5) H8AC(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) C10A(0.5)
 H10D(0.5) H10E(0.5) H10F(0.5) O5A(0.5) O6A(0.5) C11A(0.5) C12A(0.5) C13A(0.5)
 H13D(0.5) H13E(0.5) H13F(0.5) C14A(0.5) H14D(0.5) H14E(0.5) H14F(0.5)
 C15A(0.5) H15D(0.5) H15E(0.5) H15F(0.5) O7A(0.5) O8A(0.5) C16A(0.5) C17A(0.5)
 C18A(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C19A(0.5) H19D(0.5) H19E(0.5)
 H19F(0.5) C20A(0.5) H20D(0.5) H20E(0.5) H20F(0.5) O9A(0.5) O10A(0.5) C21A(0.5)
 C22A(0.5) C23A(0.5) H23D(0.5) H23E(0.5) H23F(0.5) C24A(0.5) H24D(0.5)
 H24E(0.5) H24F(0.5) C25A(0.5) H25D(0.5) H25E(0.5) H25F(0.5) O11A(0.5)
 O12A(0.5) C26A(0.5) C27A(0.5) C28A(0.5) H28D(0.5) H28E(0.5) H28F(0.5)
 C29A(0.5) H29D(0.5) H29E(0.5) H29F(0.5) C30A(0.5) H30D(0.5) H30E(0.5)
 H30F(0.5) O13A(0.5) O14A(0.5) C31A(0.5) C32A(0.5) C33A(0.5) H33D(0.5)
 H33E(0.5) H33F(0.5) C34A(0.5) H34D(0.5) H34E(0.5) H34F(0.5) C35A(0.5)
 H35D(0.5) H35E(0.5) H35F(0.5) O15A(0.5) O16A(0.5) C36A(0.5) C37A(0.5)
 C38A(0.5) H38D(0.5) H38E(0.5) H38F(0.5) C39A(0.5) H39D(0.5) H39E(0.5)
 H39F(0.5) C40A(0.5) H40D(0.5) H40E(0.5) H40F(0.5) F16A(0.5)
6.a Me refined with riding coordinates:
 C1B(H1BA,H1BB,H1BC), C2H(H2HA,H2HB,H2HC), C1I(H1IA,H1IB,H1IC), 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), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC),
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C13A(H13D,H13E,
 H13F), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C18A(H18D,H18E,H18F),
 C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C23A(H23D,H23E,H23F), C24A(H24D,
 H24E,H24F), C25A(H25D,H25E,H25F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C30A(H30D,H30E,H30F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C35A(H35D,
 H35E,H35F), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C41(H41), C51(H51), C3J(H3J), N2(H2)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 826 electrons were 
found in a volume of 3508Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
[+ solvents] per Asymmetric Unit 
which account for 720 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_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 2.035
_oxdiff_exptl_absorpt_empirical_full_min 0.579
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
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
Cr6 Cr 0.2478(3) 0.9987(6) 0.2397(5) 0.050(2) Uani 0.5 1 d . U P . .
F14 F 0.47421(18) 1.000000 0.250000 0.0394(14) Uani 1 2 d S TU P . .
F16 F 0.4685(5) 0.9713(7) 0.1298(10) 0.041(2) Uani 0.5 1 d . U P A -1
O17 O 0.5335(2) 0.9762(2) 0.2062(4) 0.0511(15) Uani 1 1 d . U . . .
C3G C 0.6033(4) 1.000000 0.250000 0.063(3) Uani 1 2 d S TU P . .
C2W C 0.5613(4) 1.000000 0.250000 0.056(3) Uani 1 2 d S TU P B .
C1B C 0.5940(8) 0.9557(7) 0.2474(17) 0.074(5) Uani 0.5 1 d . U P B -1
H1BA H 0.577226 0.941815 0.205615 0.112 Uiso 0.5 1 calc R U P B -1
H1BB H 0.620694 0.955237 0.245769 0.112 Uiso 0.5 1 calc R U P B -1
H1BC H 0.578034 0.940592 0.289246 0.112 Uiso 0.5 1 calc R U P B -1
C2H C 0.6285(8) 1.0236(9) 0.1828(16) 0.079(5) Uani 0.5 1 d . U P B -1
H2HA H 0.634793 1.053109 0.184121 0.118 Uiso 0.5 1 calc R U P B -1
H2HB H 0.655104 1.023037 0.180959 0.118 Uiso 0.5 1 calc R U P B -1
H2HC H 0.611474 1.009553 0.141303 0.118 Uiso 0.5 1 calc R U P B -1
C1I C 0.6293(8) 1.0238(9) 0.3135(16) 0.077(5) Uani 0.5 1 d . U P B -1
H1IA H 0.634523 1.052939 0.312608 0.116 Uiso 0.5 1 calc R U P B -1
H1IB H 0.613765 1.009613 0.356120 0.116 Uiso 0.5 1 calc R U P B -1
H1IC H 0.656424 1.024257 0.312644 0.116 Uiso 0.5 1 calc R U P B -1
N1 N 0.4176(3) 1.0157(3) 0.3597(5) 0.0538(19) Uani 1 1 d . U . . .
H1 H 0.442786 1.019194 0.369305 0.065 Uiso 1 1 calc R U . . .
C41 C 0.3689(4) 1.0306(5) 0.3430(9) 0.090(3) Uani 1 1 d . U . . .
H41 H 0.353892 1.045512 0.338281 0.108 Uiso 1 1 calc R U . . .
C51 C 0.4086(4) 1.0469(4) 0.3568(8) 0.074(3) Uani 1 1 d . U . . .
H51 H 0.428145 1.076146 0.363652 0.089 Uiso 1 1 calc R U . . .
C3J C 0.3838(4) 0.9790(4) 0.3462(7) 0.070(3) Uani 1 1 d . U . . .
H3J H 0.381698 0.951940 0.343788 0.084 Uiso 1 1 calc R U . . .
N2 N 0.3526(4) 0.9885(4) 0.3366(7) 0.094(3) Uani 1 1 d . U . . .
H2 H 0.325936 0.969981 0.327654 0.113 Uiso 1 1 calc R U . . .
Cr5 Cr 0.2786(4) 0.8487(4) 0.3018(5) 0.0490(19) Uani 0.5 1 d . U P A -1
Cr8 Cr 0.3791(3) 0.8698(4) 0.2708(7) 0.0376(12) Uani 0.5 1 d . U P A -1
Cr11 Cr 0.2274(2) 0.9045(2) 0.3059(3) 0.0470(13) Uani 0.5 1 d . U P A -1
Zn12 Zn 0.5215(2) 1.0502(3) 0.2880(6) 0.0491(6) Uani 0.5 1 d . U P A -1
F8 F 0.2651(8) 0.9636(9) 0.2930(17) 0.058(3) Uani 0.5 1 d . U P A -1
F10 F 0.4094(11) 0.9189(10) 0.2198(17) 0.040(3) Uani 0.5 1 d . U P A -1
F12 F 0.3383(8) 0.8845(10) 0.3008(17) 0.046(3) Uani 0.5 1 d . U P A -1
F13 F 0.2695(5) 0.8910(7) 0.2679(13) 0.053(3) Uani 0.5 1 d . U P A -1
O1 O 0.1874(5) 0.9637(5) 0.2716(10) 0.071(4) Uani 0.5 1 d D U P A -1
O2 O 0.1855(5) 0.9147(5) 0.3461(10) 0.071(3) Uani 0.5 1 d D U P A -1
C1 C 0.1715(8) 0.9369(9) 0.3211(18) 0.084(4) Uani 0.5 1 d D U P A -1
C2 C 0.1264(7) 0.9250(9) 0.3432(15) 0.105(5) Uani 0.5 1 d D U P A -1
C3 C 0.1128(11) 0.8953(11) 0.4054(17) 0.121(8) Uani 0.5 1 d D U P A -1
H3A H 0.112948 0.869350 0.392396 0.182 Uiso 0.5 1 calc R U P A -1
H3B H 0.132481 0.909179 0.444237 0.182 Uiso 0.5 1 calc R U P A -1
H3C H 0.084121 0.888139 0.419652 0.182 Uiso 0.5 1 calc R U P A -1
C4 C 0.1263(10) 0.9655(9) 0.363(2) 0.119(8) Uani 0.5 1 d D U P A -1
H4A H 0.135088 0.984561 0.322146 0.178 Uiso 0.5 1 calc R U P A -1
H4B H 0.097627 0.958512 0.376840 0.178 Uiso 0.5 1 calc R U P A -1
H4C H 0.145987 0.979551 0.401425 0.178 Uiso 0.5 1 calc R U P A -1
C5 C 0.0972(9) 0.9013(12) 0.2820(16) 0.126(8) Uani 0.5 1 d D U P A -1
H5A H 0.105483 0.920024 0.241161 0.188 Uiso 0.5 1 calc R U P A -1
H5B H 0.099559 0.876314 0.270901 0.188 Uiso 0.5 1 calc R U P A -1
H5C H 0.067870 0.892412 0.294768 0.188 Uiso 0.5 1 calc R U P A -1
O3 O 0.2388(5) 0.9620(5) 0.1577(10) 0.070(3) Uani 0.5 1 d D U P A -1
O4 O 0.2045(5) 0.8978(5) 0.2088(9) 0.063(3) Uani 0.5 1 d D U P A -1
C6 C 0.2147(9) 0.9229(6) 0.1572(11) 0.078(4) Uani 0.5 1 d D U P A -1
C7 C 0.1938(8) 0.9044(8) 0.0866(12) 0.106(5) Uani 0.5 1 d D U P A -1
C8 C 0.2088(11) 0.9389(10) 0.0305(15) 0.114(7) Uani 0.5 1 d D U P A -1
H8A H 0.202681 0.960983 0.045567 0.171 Uiso 0.5 1 calc R U P A -1
H8B H 0.239450 0.951410 0.023447 0.171 Uiso 0.5 1 calc R U P A -1
H8C H 0.194010 0.926456 -0.013533 0.171 Uiso 0.5 1 calc R U P A -1
C9 C 0.1468(8) 0.8868(12) 0.1002(18) 0.129(8) Uani 0.5 1 d D U P A -1
H9A H 0.142186 0.909704 0.116278 0.193 Uiso 0.5 1 calc R U P A -1
H9B H 0.130918 0.874671 0.056920 0.193 Uiso 0.5 1 calc R U P A -1
H9C H 0.137145 0.864730 0.136176 0.193 Uiso 0.5 1 calc R U P A -1
C10 C 0.2038(12) 0.8711(10) 0.0616(19) 0.128(8) Uani 0.5 1 d D U P A -1
H10A H 0.234391 0.884126 0.053717 0.193 Uiso 0.5 1 calc R U P A -1
H10B H 0.194879 0.848829 0.097072 0.193 Uiso 0.5 1 calc R U P A -1
H10C H 0.188651 0.858769 0.017816 0.193 Uiso 0.5 1 calc R U P A -1
O5 O 0.1858(5) 0.8436(4) 0.3198(9) 0.061(3) Uani 0.5 1 d D U P A -1
O6 O 0.2196(5) 0.8082(6) 0.3053(11) 0.068(4) Uani 0.5 1 d D U P A -1
C11 C 0.1871(6) 0.8106(6) 0.308(2) 0.070(4) Uani 0.5 1 d D U P A -1
C12 C 0.1453(7) 0.7680(7) 0.3098(15) 0.082(5) Uani 0.5 1 d D U P A -1
C13 C 0.1454(9) 0.7435(9) 0.2461(15) 0.096(7) Uani 0.5 1 d D U P A -1
H13A H 0.145971 0.758927 0.203806 0.145 Uiso 0.5 1 calc R U P A -1
H13B H 0.170448 0.740138 0.247179 0.145 Uiso 0.5 1 calc R U P A -1
H13C H 0.119725 0.715463 0.246111 0.145 Uiso 0.5 1 calc R U P A -1
C14 C 0.1444(8) 0.7451(9) 0.3762(14) 0.092(6) Uani 0.5 1 d D U P A -1
H14A H 0.144389 0.761593 0.416686 0.138 Uiso 0.5 1 calc R U P A -1
H14B H 0.118752 0.717111 0.376957 0.138 Uiso 0.5 1 calc R U P A -1
H14C H 0.169476 0.741786 0.378024 0.138 Uiso 0.5 1 calc R U P A -1
C15 C 0.1082(7) 0.7759(9) 0.3095(19) 0.096(7) Uani 0.5 1 d D U P A -1
H15A H 0.108735 0.790769 0.266414 0.145 Uiso 0.5 1 calc R U P A -1
H15B H 0.081547 0.748794 0.311915 0.145 Uiso 0.5 1 calc R U P A -1
H15C H 0.110227 0.793363 0.350002 0.145 Uiso 0.5 1 calc R U P A -1
O7 O 0.2523(6) 0.9103(5) 0.3961(10) 0.060(3) Uani 0.5 1 d D U P A -1
O8 O 0.2771(6) 0.8656(5) 0.3989(11) 0.055(3) Uani 0.5 1 d D U P A -1
C16 C 0.2692(12) 0.8920(11) 0.4257(11) 0.061(4) Uani 0.5 1 d D U P A -1
C17 C 0.2772(8) 0.9032(8) 0.5039(11) 0.089(5) Uani 0.5 1 d D U P A -1
C18 C 0.2571(10) 0.8614(8) 0.5425(14) 0.100(7) Uani 0.5 1 d D U P A -1
H18A H 0.226516 0.845847 0.533144 0.150 Uiso 0.5 1 calc R U P A -1
H18B H 0.269719 0.844684 0.526450 0.150 Uiso 0.5 1 calc R U P A -1
H18C H 0.261918 0.866706 0.592793 0.150 Uiso 0.5 1 calc R U P A -1
C19 C 0.3240(7) 0.9286(10) 0.5162(15) 0.103(7) Uani 0.5 1 d D U P A -1
H19A H 0.335880 0.955378 0.490370 0.154 Uiso 0.5 1 calc R U P A -1
H19B H 0.329548 0.934502 0.566252 0.154 Uiso 0.5 1 calc R U P A -1
H19C H 0.337348 0.912480 0.499910 0.154 Uiso 0.5 1 calc R U P A -1
C20 C 0.2560(10) 0.9291(9) 0.5246(16) 0.106(7) Uani 0.5 1 d D U P A -1
H20A H 0.225388 0.912148 0.516319 0.159 Uiso 0.5 1 calc R U P A -1
H20B H 0.261211 0.936592 0.574266 0.159 Uiso 0.5 1 calc R U P A -1
H20C H 0.267875 0.955016 0.496433 0.159 Uiso 0.5 1 calc R U P A -1
O9 O 0.2843(6) 0.8007(6) 0.3417(11) 0.068(4) Uani 0.5 1 d D U P A -1
O10 O 0.3492(6) 0.8150(6) 0.3184(10) 0.052(3) Uani 0.5 1 d D U P A -1
C21 C 0.3134(9) 0.7916(9) 0.345(2) 0.062(4) Uani 0.5 1 d D U P A -1
C22 C 0.3051(7) 0.7511(7) 0.3813(13) 0.074(4) Uani 0.5 1 d D U P A -1
C23 C 0.2589(7) 0.7179(8) 0.3703(16) 0.090(7) Uani 0.5 1 d D U P A -1
H23A H 0.240851 0.728862 0.387372 0.134 Uiso 0.5 1 calc R U P A -1
H23B H 0.253627 0.711404 0.320308 0.134 Uiso 0.5 1 calc R U P A -1
H23C H 0.252405 0.692098 0.396025 0.134 Uiso 0.5 1 calc R U P A -1
C24 C 0.3364(9) 0.7378(9) 0.3568(17) 0.097(6) Uani 0.5 1 d D U P A -1
H24A H 0.365412 0.760845 0.365699 0.146 Uiso 0.5 1 calc R U P A -1
H24B H 0.331468 0.712399 0.382267 0.146 Uiso 0.5 1 calc R U P A -1
H24C H 0.332690 0.731705 0.306551 0.146 Uiso 0.5 1 calc R U P A -1
C25 C 0.3128(9) 0.7606(7) 0.4594(12) 0.078(5) Uani 0.5 1 d D U P A -1
H25A H 0.342555 0.781948 0.467179 0.117 Uiso 0.5 1 calc R U P A -1
H25B H 0.294549 0.771295 0.476472 0.117 Uiso 0.5 1 calc R U P A -1
H25C H 0.306155 0.734539 0.484593 0.117 Uiso 0.5 1 calc R U P A -1
O11 O 0.2794(6) 0.8296(6) 0.2102(10) 0.063(4) Uani 0.5 1 d D U P A -1
O12 O 0.3440(6) 0.8514(5) 0.1767(12) 0.044(4) Uani 0.5 1 d D U P A -1
C26 C 0.3053(6) 0.8277(11) 0.1705(13) 0.054(4) Uani 0.5 1 d D U P A -1
C27 C 0.2903(6) 0.8058(7) 0.0990(11) 0.067(4) Uani 0.5 1 d D U P A -1
C28 C 0.3048(8) 0.8417(7) 0.0447(13) 0.076(5) Uani 0.5 1 d D U P A -1
H28A H 0.290756 0.858148 0.054054 0.115 Uiso 0.5 1 calc R U P A -1
H28B H 0.335592 0.860268 0.047818 0.115 Uiso 0.5 1 calc R U P A -1
H28C H 0.297292 0.829472 -0.002390 0.115 Uiso 0.5 1 calc R U P A -1
C29 C 0.2420(6) 0.7818(8) 0.0989(15) 0.078(6) Uani 0.5 1 d D U P A -1
H29A H 0.231747 0.801611 0.108360 0.117 Uiso 0.5 1 calc R U P A -1
H29B H 0.231592 0.768542 0.053086 0.117 Uiso 0.5 1 calc R U P A -1
H29C H 0.231499 0.759863 0.135152 0.117 Uiso 0.5 1 calc R U P A -1
C30 C 0.3116(8) 0.7801(8) 0.0852(15) 0.089(6) Uani 0.5 1 d D U P A -1
H30A H 0.342467 0.798794 0.086496 0.134 Uiso 0.5 1 calc R U P A -1
H30B H 0.303118 0.758137 0.121046 0.134 Uiso 0.5 1 calc R U P A -1
H30C H 0.303211 0.766816 0.038979 0.134 Uiso 0.5 1 calc R U P A -1
O13 O 0.4172(5) 0.8487(6) 0.2366(9) 0.046(3) Uani 0.5 1 d D U P A -1
O14 O 0.4726(9) 0.8991(7) 0.1788(19) 0.045(4) Uani 0.5 1 d D U P A -1
C31 C 0.4468(10) 0.8609(7) 0.192(2) 0.052(4) Uani 0.5 1 d D U P A -1
C32 C 0.4589(7) 0.8288(7) 0.1648(12) 0.062(4) Uani 0.5 1 d D U P A -1
C33 C 0.4232(7) 0.7954(7) 0.1215(13) 0.071(5) Uani 0.5 1 d D U P A -1
H33A H 0.419386 0.808446 0.079328 0.107 Uiso 0.5 1 calc R U P A -1
H33B H 0.429970 0.773484 0.107966 0.107 Uiso 0.5 1 calc R U P A -1
H33C H 0.396919 0.782443 0.148897 0.107 Uiso 0.5 1 calc R U P A -1
C34 C 0.4644(9) 0.8080(8) 0.2300(12) 0.075(5) Uani 0.5 1 d D U P A -1
H34A H 0.487511 0.829450 0.258554 0.113 Uiso 0.5 1 calc R U P A -1
H34B H 0.438026 0.795043 0.257211 0.113 Uiso 0.5 1 calc R U P A -1
H34C H 0.471078 0.786084 0.216280 0.113 Uiso 0.5 1 calc R U P A -1
C35 C 0.5014(7) 0.8514(9) 0.1252(14) 0.068(6) Uani 0.5 1 d D U P A -1
H35A H 0.523311 0.872632 0.155712 0.101 Uiso 0.5 1 calc R U P A -1
H35B H 0.509486 0.830551 0.111026 0.101 Uiso 0.5 1 calc R U P A -1
H35C H 0.498326 0.865330 0.083541 0.101 Uiso 0.5 1 calc R U P A -1
O15 O 0.4124(6) 0.8939(5) 0.3547(9) 0.046(3) Uani 0.5 1 d D U P A -1
O16 O 0.4784(7) 0.9366(6) 0.3159(10) 0.037(3) Uani 0.5 1 d D U P A -1
C36 C 0.4522(7) 0.9165(8) 0.3627(10) 0.043(4) Uani 0.5 1 d D U P A -1
C37 C 0.4679(8) 0.9230(7) 0.4380(11) 0.048(4) Uani 0.5 1 d D U P A -1
C38 C 0.4525(12) 0.8797(8) 0.4715(14) 0.062(6) Uani 0.5 1 d D U P A -1
H38A H 0.421548 0.862673 0.467518 0.093 Uiso 0.5 1 calc R U P A -1
H38B H 0.465399 0.865171 0.447462 0.093 Uiso 0.5 1 calc R U P A -1
H38C H 0.460570 0.883356 0.520961 0.093 Uiso 0.5 1 calc R U P A -1
C39 C 0.5156(8) 0.9513(8) 0.4420(16) 0.054(5) Uani 0.5 1 d D U P A -1
H39A H 0.524664 0.954852 0.491014 0.080 Uiso 0.5 1 calc R U P A -1
H39B H 0.529328 0.938340 0.415797 0.080 Uiso 0.5 1 calc R U P A -1
H39C H 0.523731 0.979095 0.421823 0.080 Uiso 0.5 1 calc R U P A -1
C40 C 0.4479(11) 0.9459(9) 0.4747(15) 0.052(6) Uani 0.5 1 d D U P A -1
H40A H 0.416946 0.928330 0.472933 0.078 Uiso 0.5 1 calc R U P A -1
H40B H 0.457201 0.951227 0.523600 0.078 Uiso 0.5 1 calc R U P A -1
H40C H 0.456702 0.973000 0.451179 0.078 Uiso 0.5 1 calc R U P A -1
Cr2 Cr 0.4724(3) 0.9489(3) 0.2157(8) 0.0491(6) Uani 0.5 1 d . U P A -1
Cr7 Cr 0.51415(18) 1.1363(4) 0.2390(7) 0.0376(12) Uani 0.5 1 d . U P A -1
Cr9 Cr 0.3298(2) 1.0998(2) 0.2197(3) 0.0507(14) Uani 0.5 1 d . U P A -1
Cr10 Cr 0.4353(4) 1.1513(4) 0.1822(5) 0.0405(15) Uani 0.5 1 d . U P A -1
F7 F 0.4896(12) 1.0774(10) 0.2726(17) 0.038(3) Uani 0.5 1 d . U P A -1
F9 F 0.3083(8) 1.0366(9) 0.2140(17) 0.060(4) Uani 0.5 1 d . U P A -1
F11 F 0.4588(8) 1.1139(9) 0.1949(15) 0.040(3) Uani 0.5 1 d . U P A -1
F15 F 0.3862(6) 1.1058(7) 0.2335(12) 0.055(3) Uani 0.5 1 d . U P A -1
O1A O 0.2267(5) 1.0288(5) 0.1839(11) 0.076(3) Uani 0.5 1 d D U P A -1
O2A O 0.2747(5) 1.0966(5) 0.1980(11) 0.075(3) Uani 0.5 1 d D U P A -1
C1A C 0.2385(7) 1.0678(7) 0.181(2) 0.085(4) Uani 0.5 1 d D U P A -1
C2A C 0.2059(7) 1.0763(8) 0.1451(15) 0.102(5) Uani 0.5 1 d D U P A -1
C3A C 0.2011(10) 1.0631(10) 0.0691(14) 0.109(7) Uani 0.5 1 d D U P A -1
H3AA H 0.191026 1.032639 0.066168 0.164 Uiso 0.5 1 calc R U P A -1
H3AB H 0.180589 1.069142 0.046360 0.164 Uiso 0.5 1 calc R U P A -1
H3AC H 0.228582 1.078901 0.045542 0.164 Uiso 0.5 1 calc R U P A -1
C4A C 0.1635(8) 1.0502(10) 0.1840(18) 0.111(7) Uani 0.5 1 d D U P A -1
H4AA H 0.167042 1.059116 0.233043 0.167 Uiso 0.5 1 calc R U P A -1
H4AB H 0.141852 1.054959 0.162192 0.167 Uiso 0.5 1 calc R U P A -1
H4AC H 0.154668 1.020065 0.181377 0.167 Uiso 0.5 1 calc R U P A -1
C5A C 0.2214(10) 1.1233(7) 0.151(2) 0.115(7) Uani 0.5 1 d D U P A -1
H5AA H 0.224348 1.131420 0.200358 0.172 Uiso 0.5 1 calc R U P A -1
H5AB H 0.248986 1.139386 0.127663 0.172 Uiso 0.5 1 calc R U P A -1
H5AC H 0.200992 1.129627 0.128482 0.172 Uiso 0.5 1 calc R U P A -1
O3A O 0.2559(5) 1.0321(5) 0.3258(10) 0.069(3) Uani 0.5 1 d D U P A -1
O4A O 0.3184(6) 1.0931(6) 0.3194(11) 0.089(4) Uani 0.5 1 d D U P A -1
C6A C 0.2855(9) 1.0665(9) 0.3495(15) 0.105(6) Uani 0.5 1 d D U P A -1
C7A C 0.2813(9) 1.0792(9) 0.4246(14) 0.137(7) Uani 0.5 1 d D U P A -1
C8A C 0.3102(12) 1.0705(13) 0.4709(19) 0.159(9) Uani 0.5 1 d D U P A -1
H8AA H 0.339395 1.086752 0.453772 0.239 Uiso 0.5 1 calc R U P A -1
H8AB H 0.308853 1.078906 0.519088 0.239 Uiso 0.5 1 calc R U P A -1
H8AC H 0.300832 1.040155 0.469587 0.239 Uiso 0.5 1 calc R U P A -1
C9A C 0.2994(12) 1.1272(9) 0.427(2) 0.146(9) Uani 0.5 1 d D U P A -1
H9AA H 0.329236 1.141605 0.412938 0.218 Uiso 0.5 1 calc R U P A -1
H9AB H 0.283363 1.135042 0.395467 0.218 Uiso 0.5 1 calc R U P A -1
H9AC H 0.297249 1.135612 0.475049 0.218 Uiso 0.5 1 calc R U P A -1
C10A C 0.2353(9) 1.0557(12) 0.446(2) 0.157(10) Uani 0.5 1 d D U P A -1
H10D H 0.218754 1.062823 0.414288 0.235 Uiso 0.5 1 calc R U P A -1
H10E H 0.224633 1.025104 0.444489 0.235 Uiso 0.5 1 calc R U P A -1
H10F H 0.232653 1.063855 0.493990 0.235 Uiso 0.5 1 calc R U P A -1
O5A O 0.3516(6) 1.1618(5) 0.2273(11) 0.077(3) Uani 0.5 1 d D U P A -1
O6A O 0.4135(5) 1.1897(5) 0.1664(8) 0.050(3) Uani 0.5 1 d D U P A -1
C11A C 0.3825(7) 1.1907(7) 0.1927(19) 0.069(4) Uani 0.5 1 d D U P A -1
C12A C 0.3818(8) 1.2326(7) 0.1873(14) 0.080(4) Uani 0.5 1 d D U P A -1
C13A C 0.3458(9) 1.2281(9) 0.1406(17) 0.099(7) Uani 0.5 1 d D U P A -1
H13D H 0.318635 1.205719 0.159127 0.149 Uiso 0.5 1 calc R U P A -1
H13E H 0.345730 1.254959 0.139530 0.149 Uiso 0.5 1 calc R U P A -1
H13F H 0.349779 1.220607 0.093069 0.149 Uiso 0.5 1 calc R U P A -1
C14A C 0.3737(10) 1.2430(9) 0.2604(13) 0.092(6) Uani 0.5 1 d D U P A -1
H14D H 0.346713 1.219697 0.277790 0.138 Uiso 0.5 1 calc R U P A -1
H14E H 0.396714 1.246686 0.291447 0.138 Uiso 0.5 1 calc R U P A -1
H14F H 0.372355 1.269178 0.259386 0.138 Uiso 0.5 1 calc R U P A -1
C15A C 0.4231(8) 1.2674(8) 0.1571(17) 0.094(7) Uani 0.5 1 d D U P A -1
H15D H 0.426960 1.259338 0.109953 0.141 Uiso 0.5 1 calc R U P A -1
H15E H 0.422298 1.293846 0.154914 0.141 Uiso 0.5 1 calc R U P A -1
H15F H 0.446658 1.271354 0.186974 0.141 Uiso 0.5 1 calc R U P A -1
O7A O 0.3409(6) 1.1039(5) 0.1126(10) 0.062(4) Uani 0.5 1 d D U P A -1
O8A O 0.4091(5) 1.1205(5) 0.0944(9) 0.050(3) Uani 0.5 1 d D U P A -1
C16A C 0.3711(7) 1.1057(14) 0.0766(13) 0.069(4) Uani 0.5 1 d D U P A -1
C17A C 0.3629(8) 1.0916(9) -0.0003(12) 0.103(5) Uani 0.5 1 d D U P A -1
C18A C 0.3413(12) 1.0439(8) -0.0050(18) 0.131(8) Uani 0.5 1 d D U P A -1
H18D H 0.359168 1.034177 0.016971 0.196 Uiso 0.5 1 calc R U P A -1
H18E H 0.313915 1.031376 0.019284 0.196 Uiso 0.5 1 calc R U P A -1
H18F H 0.336643 1.035326 -0.054201 0.196 Uiso 0.5 1 calc R U P A -1
C19A C 0.3367(11) 1.1088(12) -0.0334(17) 0.126(8) Uani 0.5 1 d D U P A -1
H19D H 0.351797 1.139732 -0.029233 0.188 Uiso 0.5 1 calc R U P A -1
H19E H 0.332034 1.100800 -0.082898 0.188 Uiso 0.5 1 calc R U P A -1
H19F H 0.309307 1.096851 -0.009413 0.188 Uiso 0.5 1 calc R U P A -1
C20A C 0.4051(9) 1.1099(12) -0.0383(17) 0.127(8) Uani 0.5 1 d D U P A -1
H20D H 0.419792 1.140914 -0.036014 0.190 Uiso 0.5 1 calc R U P A -1
H20E H 0.422555 1.099685 -0.016121 0.190 Uiso 0.5 1 calc R U P A -1
H20F H 0.400067 1.100838 -0.087334 0.190 Uiso 0.5 1 calc R U P A -1
O9A O 0.4860(5) 1.1926(5) 0.1337(7) 0.043(3) Uani 0.5 1 d D U P A -1
O10A O 0.5366(6) 1.1920(5) 0.2010(8) 0.043(3) Uani 0.5 1 d D U P A -1
C21A C 0.5234(6) 1.2083(8) 0.1559(17) 0.049(4) Uani 0.5 1 d D U P A -1
C22A C 0.5561(7) 1.2507(7) 0.1243(12) 0.071(4) Uani 0.5 1 d D U P A -1
C23A C 0.5362(9) 1.2745(8) 0.0917(15) 0.089(6) Uani 0.5 1 d D U P A -1
H23D H 0.517913 1.257909 0.052712 0.133 Uiso 0.5 1 calc R U P A -1
H23E H 0.519230 1.278915 0.126861 0.133 Uiso 0.5 1 calc R U P A -1
H23F H 0.558530 1.301974 0.074329 0.133 Uiso 0.5 1 calc R U P A -1
C24A C 0.5843(8) 1.2766(6) 0.1846(12) 0.076(5) Uani 0.5 1 d D U P A -1
H24D H 0.597366 1.261450 0.205967 0.114 Uiso 0.5 1 calc R U P A -1
H24E H 0.606592 1.304129 0.167040 0.114 Uiso 0.5 1 calc R U P A -1
H24F H 0.567292 1.281070 0.219572 0.114 Uiso 0.5 1 calc R U P A -1
C25A C 0.5836(9) 1.2423(8) 0.0745(16) 0.101(6) Uani 0.5 1 d D U P A -1
H25D H 0.595325 1.226850 0.099226 0.151 Uiso 0.5 1 calc R U P A -1
H25E H 0.566357 1.225214 0.035019 0.151 Uiso 0.5 1 calc R U P A -1
H25F H 0.606797 1.269268 0.057224 0.151 Uiso 0.5 1 calc R U P A -1
O11A O 0.4597(5) 1.1814(5) 0.2743(8) 0.045(3) Uani 0.5 1 d D U P A -1
O12A O 0.5014(7) 1.1581(6) 0.3163(12) 0.047(3) Uani 0.5 1 d D U P A -1
C26A C 0.4751(11) 1.1705(11) 0.3251(10) 0.051(3) Uani 0.5 1 d D U P A -1
C27A C 0.4707(7) 1.1877(7) 0.3963(10) 0.068(4) Uani 0.5 1 d D U P A -1
C28A C 0.4235(7) 1.1666(9) 0.4152(15) 0.094(6) Uani 0.5 1 d D U P A -1
H28D H 0.408465 1.172963 0.378950 0.141 Uiso 0.5 1 calc R U P A -1
H28E H 0.411564 1.135882 0.418495 0.141 Uiso 0.5 1 calc R U P A -1
H28F H 0.420364 1.177582 0.460274 0.141 Uiso 0.5 1 calc R U P A -1
C29A C 0.4928(9) 1.1774(9) 0.4528(12) 0.080(6) Uani 0.5 1 d D U P A -1
H29D H 0.480492 1.146583 0.455803 0.121 Uiso 0.5 1 calc R U P A -1
H29E H 0.523032 1.190654 0.441891 0.121 Uiso 0.5 1 calc R U P A -1
H29F H 0.489137 1.188189 0.497724 0.121 Uiso 0.5 1 calc R U P A -1
C30A C 0.4894(9) 1.2352(6) 0.3912(14) 0.080(6) Uani 0.5 1 d D U P A -1
H30D H 0.474857 1.241724 0.354282 0.120 Uiso 0.5 1 calc R U P A -1
H30E H 0.485758 1.246140 0.436001 0.120 Uiso 0.5 1 calc R U P A -1
H30F H 0.519653 1.248605 0.380167 0.120 Uiso 0.5 1 calc R U P A -1
O13A O 0.5677(6) 1.1572(6) 0.2827(9) 0.045(3) Uani 0.5 1 d D U P A -1
O14A O 0.5685(8) 1.1018(7) 0.3273(19) 0.043(4) Uani 0.5 1 d D U P A -1
C31A C 0.5866(8) 1.1396(8) 0.309(2) 0.053(4) Uani 0.5 1 d D U P A -1
C32A C 0.6327(7) 1.1690(7) 0.3283(14) 0.069(4) Uani 0.5 1 d D U P A -1
C33A C 0.6419(8) 1.2138(6) 0.3363(18) 0.089(6) Uani 0.5 1 d D U P A -1
H33D H 0.671773 1.232118 0.348593 0.133 Uiso 0.5 1 calc R U P A -1
H33E H 0.635883 1.223406 0.292111 0.133 Uiso 0.5 1 calc R U P A -1
H33F H 0.623956 1.215059 0.373336 0.133 Uiso 0.5 1 calc R U P A -1
C34A C 0.6599(8) 1.1681(8) 0.2683(14) 0.083(6) Uani 0.5 1 d D U P A -1
H34D H 0.654546 1.139136 0.261926 0.124 Uiso 0.5 1 calc R U P A -1
H34E H 0.652778 1.177695 0.225165 0.124 Uiso 0.5 1 calc R U P A -1
H34F H 0.689958 1.186959 0.279271 0.124 Uiso 0.5 1 calc R U P A -1
C35A C 0.6433(10) 1.1536(10) 0.3953(14) 0.080(7) Uani 0.5 1 d D U P A -1
H35D H 0.637083 1.124304 0.388934 0.120 Uiso 0.5 1 calc R U P A -1
H35E H 0.673474 1.171758 0.406096 0.120 Uiso 0.5 1 calc R U P A -1
H35F H 0.626233 1.154720 0.433916 0.120 Uiso 0.5 1 calc R U P A -1
O15A O 0.5307(5) 1.1183(5) 0.1543(10) 0.046(3) Uani 0.5 1 d D U P A -1
O16A O 0.5467(9) 1.0710(7) 0.1940(11) 0.044(3) Uani 0.5 1 d D U P A -1
C36A C 0.5419(10) 1.0913(8) 0.1460(12) 0.048(4) Uani 0.5 1 d D U P A -1
C37A C 0.5527(9) 1.0866(8) 0.0702(12) 0.057(5) Uani 0.5 1 d D U P A -1
C38A C 0.5116(9) 1.0658(9) 0.0289(16) 0.059(6) Uani 0.5 1 d D U P A -1
H38D H 0.492691 1.037403 0.047702 0.089 Uiso 0.5 1 calc R U P A -1
H38E H 0.497819 1.082969 0.032757 0.089 Uiso 0.5 1 calc R U P A -1
H38F H 0.517658 1.063583 -0.020327 0.089 Uiso 0.5 1 calc R U P A -1
C39A C 0.5818(11) 1.1305(8) 0.0410(17) 0.069(7) Uani 0.5 1 d D U P A -1
H39D H 0.608335 1.144028 0.067563 0.104 Uiso 0.5 1 calc R U P A -1
H39E H 0.587806 1.128247 -0.008252 0.104 Uiso 0.5 1 calc R U P A -1
H39F H 0.567967 1.147632 0.044831 0.104 Uiso 0.5 1 calc R U P A -1
C40A C 0.5757(9) 1.0616(9) 0.0651(18) 0.064(6) Uani 0.5 1 d D U P A -1
H40D H 0.557559 1.033019 0.083721 0.097 Uiso 0.5 1 calc R U P A -1
H40E H 0.582434 1.059801 0.016085 0.097 Uiso 0.5 1 calc R U P A -1
H40F H 0.602005 1.075939 0.092351 0.097 Uiso 0.5 1 calc R U P A -1
F16A F 0.4971(8) 1.0367(7) 0.3789(10) 0.041(2) Uani 0.5 1 d . U P A -1
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
Cr6 Cr6 F8 67(4) 5_675 . ?
Cr6 Cr6 O1 79(3) 5_675 . ?
Cr6 Cr6 O3 153(5) 5_675 . ?
Cr6 Cr6 F9 97(4) 5_675 . ?
Cr6 Cr6 O1A 116(4) 5_675 . ?
Cr6 Cr6 O3A 23(4) 5_675 . ?
O1 Cr6 F8 92.0(11) . . ?
O3 Cr6 F8 88.3(13) . . ?
O3 Cr6 O1 93.0(10) . . ?
F9 Cr6 F8 88.5(5) . . ?
F9 Cr6 O1 175.5(15) . . ?
F9 Cr6 O3 91.4(11) . . ?
F9 Cr6 O1A 95.0(12) . . ?
F9 Cr6 O3A 90.3(13) . . ?
O1A Cr6 F8 175.1(15) . . ?
O1A Cr6 O1 84.8(7) . . ?
O1A Cr6 O3 88.2(9) . . ?
O1A Cr6 O3A 95.2(10) . . ?
O3A Cr6 F8 88.3(11) . . ?
O3A Cr6 O1 85.3(8) . . ?
O3A Cr6 O3 176.1(12) . . ?
Zn12 F14 Cr2 128.6(4) . . ?
C2W O17 Cr2 127.5(8) . . ?
C2W C3G C2H 108.2(11) . . ?
C1B C3G C2W 108.6(11) . . ?
C1B C3G C2H 109.0(16) . . ?
C1B C3G C1I 112.8(15) . . ?
C1I C3G C2W 109.8(11) . . ?
C1I C3G C2H 108.4(15) . . ?
O17 C2W O17 125.6(13) . 5_675 ?
O17 C2W C3G 117.2(7) 5_675 . ?
O17 C2W C3G 117.2(7) . . ?
C3G C1B H1BA 109.5 . . ?
C3G C1B H1BB 109.5 . . ?
C3G C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C3G C2H H2HA 109.5 . . ?
C3G C2H H2HB 109.5 . . ?
C3G C2H H2HC 109.5 . . ?
H2HA C2H H2HB 109.5 . . ?
H2HA C2H H2HC 109.5 . . ?
H2HB C2H H2HC 109.5 . . ?
C3G C1I H1IA 109.5 . . ?
C3G C1I H1IB 109.5 . . ?
C3G C1I H1IC 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C51 N1 H1 124.6 . . ?
C3J N1 H1 124.6 . . ?
C3J N1 C51 110.8(11) . . ?
C51 C41 H41 126.3 . . ?
C51 C41 N2 107.3(13) . . ?
N2 C41 H41 126.3 . . ?
N1 C51 H51 125.8 . . ?
C41 C51 N1 108.3(13) . . ?
C41 C51 H51 125.8 . . ?
N1 C3J H3J 127.9 . . ?
N1 C3J N2 104.2(12) . . ?
N2 C3J H3J 127.9 . . ?
C41 N2 C3J 109.3(12) . . ?
C41 N2 H2 125.3 . . ?
C3J N2 H2 125.3 . . ?
F12 Cr5 O6 174.1(13) . . ?
F12 Cr5 O8 89.8(11) . . ?
F12 Cr5 O9 91.0(11) . . ?
F13 Cr5 F12 92.6(12) . . ?
F13 Cr5 O6 93.2(9) . . ?
F13 Cr5 O8 91.5(11) . . ?
F13 Cr5 O9 176.0(10) . . ?
F13 Cr5 O11 91.3(10) . . ?
O6 Cr5 O8 90.7(9) . . ?
O6 Cr5 O9 83.1(9) . . ?
O8 Cr5 O9 86.9(8) . . ?
O11 Cr5 F12 91.1(13) . . ?
O11 Cr5 O6 88.0(10) . . ?
O11 Cr5 O8 177.0(11) . . ?
O11 Cr5 O9 90.2(10) . . ?
F10 Cr8 F12 93.5(16) . . ?
F10 Cr8 O10 174.1(14) . . ?
F10 Cr8 O12 80.3(12) . . ?
F10 Cr8 O13 90.2(14) . . ?
F10 Cr8 O15 93.6(12) . . ?
F12 Cr8 O10 91.9(12) . . ?
F12 Cr8 O12 84.9(11) . . ?
F12 Cr8 O13 174.4(12) . . ?
F12 Cr8 O15 91.4(11) . . ?
O10 Cr8 O12 97.7(9) . . ?
O10 Cr8 O13 84.2(8) . . ?
O13 Cr8 O12 91.6(8) . . ?
O15 Cr8 O10 88.9(9) . . ?
O15 Cr8 O12 172.6(8) . . ?
O15 Cr8 O13 92.6(8) . . ?
F8 Cr11 F13 91.4(9) . . ?
F8 Cr11 O2 91.4(9) . . ?
F8 Cr11 O4 92.2(11) . . ?
F8 Cr11 O5 177.0(9) . . ?
F8 Cr11 O7 87.6(12) . . ?
F13 Cr11 O4 87.6(8) . . ?
F13 Cr11 O5 91.5(8) . . ?
O2 Cr11 F13 176.7(9) . . ?
O2 Cr11 O4 94.1(8) . . ?
O2 Cr11 O5 85.7(7) . . ?
O2 Cr11 O7 89.7(8) . . ?
O5 Cr11 O4 87.1(7) . . ?
O7 Cr11 F13 88.6(10) . . ?
O7 Cr11 O4 176.2(8) . . ?
O7 Cr11 O5 93.3(8) . . ?
F14 Zn12 O14A 178.4(10) . . ?
F14 Zn12 O16A 92.6(8) . . ?
F7 Zn12 F14 86.9(11) . . ?
F7 Zn12 O14A 91.7(13) . . ?
F7 Zn12 O16A 87.0(14) . . ?
F7 Zn12 F16A 87.1(12) . . ?
O14A Zn12 O16A 88.0(12) . . ?
F16A Zn12 F14 91.1(8) . . ?
F16A Zn12 O14A 88.2(13) . . ?
F16A Zn12 O16A 172.9(10) . . ?
Cr11 F8 Cr6 121.2(16) . . ?
Cr8 F10 Cr2 121(2) . . ?
Cr5 F12 Cr8 126.8(18) . . ?
Cr5 F13 Cr11 124.4(12) . . ?
C1 O1 Cr6 130.2(16) . . ?
C1 O2 Cr11 126.8(17) . . ?
O1 C1 C2 115.5(18) . . ?
O2 C1 O1 127(2) . . ?
O2 C1 C2 116.1(18) . . ?
C3 C2 C1 109.8(19) . . ?
C3 C2 C4 110(2) . . ?
C3 C2 C5 108(2) . . ?
C4 C2 C1 108(2) . . ?
C4 C2 C5 113(2) . . ?
C5 C2 C1 107(2) . . ?
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 Cr6 124.3(17) . . ?
C6 O4 Cr11 132.8(14) . . ?
O3 C6 O4 127.3(19) . . ?
O3 C6 C7 115.0(18) . . ?
O4 C6 C7 117.7(17) . . ?
C6 C7 C8 111.1(19) . . ?
C9 C7 C6 104(2) . . ?
C9 C7 C8 109(2) . . ?
C10 C7 C6 112(2) . . ?
C10 C7 C8 108(2) . . ?
C10 C7 C9 113(2) . . ?
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 Cr11 132.8(14) . . ?
C11 O6 Cr5 134.3(16) . . ?
O5 C11 C12 118.3(17) . . ?
O6 C11 O5 125(2) . . ?
O6 C11 C12 115.6(17) . . ?
C13 C12 C11 107(2) . . ?
C13 C12 C15 112(2) . . ?
C14 C12 C11 108(2) . . ?
C14 C12 C13 111(2) . . ?
C14 C12 C15 109(2) . . ?
C15 C12 C11 109.5(18) . . ?
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 O7 Cr11 133.2(15) . . ?
C16 O8 Cr5 133.2(17) . . ?
O7 C16 C17 112.2(17) . . ?
O8 C16 O7 126(2) . . ?
O8 C16 C17 121.3(18) . . ?
C18 C17 C16 106.0(19) . . ?
C18 C17 C20 111(2) . . ?
C19 C17 C16 109(2) . . ?
C19 C17 C18 112(2) . . ?
C19 C17 C20 110(2) . . ?
C20 C17 C16 109.1(18) . . ?
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 . . ?
C21 O9 Cr5 135.5(16) . . ?
C21 O10 Cr8 137.8(17) . . ?
O9 C21 C22 119.5(18) . . ?
O10 C21 O9 122(2) . . ?
O10 C21 C22 118.7(18) . . ?
C21 C22 C25 108(2) . . ?
C23 C22 C21 108.1(19) . . ?
C23 C22 C24 115(2) . . ?
C23 C22 C25 109(2) . . ?
C24 C22 C21 110.5(18) . . ?
C24 C22 C25 107(2) . . ?
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 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 Cr5 137.7(17) . . ?
C26 O12 Cr8 126.9(19) . . ?
O11 C26 C27 119.4(18) . . ?
O12 C26 O11 122(2) . . ?
O12 C26 C27 115.6(18) . . ?
C26 C27 C28 106.0(19) . . ?
C29 C27 C26 107.8(16) . . ?
C29 C27 C28 107.1(18) . . ?
C30 C27 C26 108.6(18) . . ?
C30 C27 C28 110.1(19) . . ?
C30 C27 C29 116.8(19) . . ?
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 . . ?
C31 O13 Cr8 135.7(18) . . ?
C31 O14 Cr2 128(2) . . ?
O13 C31 C32 118.4(18) . . ?
O14 C31 O13 124(2) . . ?
O14 C31 C32 116.2(19) . . ?
C31 C32 C35 110.5(17) . . ?
C33 C32 C31 110(2) . . ?
C33 C32 C34 108.9(18) . . ?
C33 C32 C35 113.0(19) . . ?
C34 C32 C31 105.5(19) . . ?
C34 C32 C35 108.8(19) . . ?
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 . . ?
C36 O15 Cr8 130.4(14) . . ?
C36 O16 Cr2 132.9(18) . . ?
O15 C36 C37 115.7(16) . . ?
O16 C36 O15 125.9(19) . . ?
O16 C36 C37 118.0(16) . . ?
C36 C37 C38 108.7(15) . . ?
C36 C37 C40 105.9(16) . . ?
C39 C37 C36 111.6(16) . . ?
C39 C37 C38 112.7(18) . . ?
C39 C37 C40 107.6(16) . . ?
C40 C37 C38 110.1(17) . . ?
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 . . ?
F14 Cr2 F10 89.5(11) . . ?
F14 Cr2 O14 177.6(11) . . ?
F14 Cr2 O16 86.3(8) . . ?
F16 Cr2 F14 81.5(9) . . ?
F16 Cr2 O17 90.7(8) . . ?
F16 Cr2 F10 87.5(12) . . ?
F16 Cr2 O14 97.1(14) . . ?
F16 Cr2 O16 167.8(12) . . ?
O17 Cr2 F14 93.5(5) . . ?
O17 Cr2 F10 176.3(12) . . ?
O17 Cr2 O14 84.5(10) . . ?
O17 Cr2 O16 88.7(8) . . ?
F10 Cr2 O16 93.7(13) . . ?
O14 Cr2 F10 92.4(13) . . ?
O14 Cr2 O16 94.9(13) . . ?
F11 Cr7 F7 82.7(14) . . ?
F11 Cr7 O15A 85.9(10) . . ?
O10A Cr7 F7 176.5(13) . . ?
O10A Cr7 F11 94.8(11) . . ?
O10A Cr7 O15A 90.0(8) . . ?
O12A Cr7 F7 97.6(12) . . ?
O12A Cr7 F11 95.6(10) . . ?
O12A Cr7 O10A 85.1(9) . . ?
O12A Cr7 O13A 84.5(10) . . ?
O12A Cr7 O15A 175.0(10) . . ?
O13A Cr7 F7 96.2(13) . . ?
O13A Cr7 F11 178.9(13) . . ?
O13A Cr7 O10A 86.2(8) . . ?
O13A Cr7 O15A 94.1(8) . . ?
O15A Cr7 F7 87.3(11) . . ?
F15 Cr9 F9 85.5(9) . . ?
F15 Cr9 O2A 175.0(9) . . ?
F15 Cr9 O5A 93.6(9) . . ?
F15 Cr9 O7A 88.3(9) . . ?
O2A Cr9 F9 96.7(9) . . ?
O2A Cr9 O7A 87.4(8) . . ?
O4A Cr9 F9 88.4(11) . . ?
O4A Cr9 F15 91.5(9) . . ?
O4A Cr9 O2A 93.0(9) . . ?
O4A Cr9 O5A 90.5(9) . . ?
O4A Cr9 O7A 177.3(9) . . ?
O5A Cr9 F9 178.6(11) . . ?
O5A Cr9 O2A 84.2(8) . . ?
O5A Cr9 O7A 92.2(8) . . ?
O7A Cr9 F9 88.9(11) . . ?
F11 Cr10 F15 83.2(11) . . ?
F11 Cr10 O8A 88.0(10) . . ?
F11 Cr10 O11A 92.4(11) . . ?
F15 Cr10 O11A 89.5(9) . . ?
O6A Cr10 F11 177.6(11) . . ?
O6A Cr10 F15 99.1(8) . . ?
O6A Cr10 O8A 91.2(8) . . ?
O6A Cr10 O11A 88.5(8) . . ?
O8A Cr10 F15 88.2(10) . . ?
O8A Cr10 O11A 177.6(10) . . ?
O9A Cr10 F11 91.1(10) . . ?
O9A Cr10 F15 174.3(9) . . ?
O9A Cr10 O6A 86.6(8) . . ?
O9A Cr10 O8A 92.0(7) . . ?
O9A Cr10 O11A 90.4(8) . . ?
Zn12 F7 Cr7 124(2) . . ?
Cr6 F9 Cr9 116.0(15) . . ?
Cr7 F11 Cr10 118.9(15) . . ?
Cr9 F15 Cr10 118.6(11) . . ?
C1A O1A Cr6 130.6(17) . . ?
C1A O2A Cr9 135.4(16) . . ?
O1A C1A C2A 112.5(18) . . ?
O2A C1A O1A 123.7(19) . . ?
O2A C1A C2A 123.2(18) . . ?
C1A C2A C4A 107(2) . . ?
C3A C2A C1A 110(2) . . ?
C3A C2A C4A 110(2) . . ?
C3A C2A C5A 110(2) . . ?
C5A C2A C1A 107.8(18) . . ?
C5A C2A C4A 111(2) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C6A O3A Cr6 134.6(16) . . ?
C6A O4A Cr9 128.0(19) . . ?
O3A C6A C7A 118.1(19) . . ?
O4A C6A O3A 128(2) . . ?
O4A C6A C7A 113.6(19) . . ?
C8A C7A C6A 107(2) . . ?
C8A C7A C9A 106(2) . . ?
C9A C7A C6A 109(2) . . ?
C10A C7A C6A 110(2) . . ?
C10A C7A C8A 114(2) . . ?
C10A C7A C9A 111(2) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C11A O5A Cr9 125.7(15) . . ?
C11A O6A Cr10 131.0(15) . . ?
O5A C11A C12A 114.0(17) . . ?
O6A C11A O5A 128.3(19) . . ?
O6A C11A C12A 117.6(17) . . ?
C13A C12A C11A 112(2) . . ?
C14A C12A C11A 106.6(19) . . ?
C14A C12A C13A 108(2) . . ?
C15A C12A C11A 110.5(18) . . ?
C15A C12A C13A 108(2) . . ?
C15A C12A C14A 112(2) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C16A O7A Cr9 132.1(18) . . ?
C16A O8A Cr10 126.1(15) . . ?
O7A C16A C17A 118.8(19) . . ?
O8A C16A O7A 128(2) . . ?
O8A C16A C17A 113.0(18) . . ?
C18A C17A C16A 110(2) . . ?
C18A C17A C19A 112(2) . . ?
C18A C17A C20A 108(2) . . ?
C19A C17A C16A 109(2) . . ?
C19A C17A C20A 109(2) . . ?
C20A C17A C16A 109(2) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C21A O9A Cr10 125.9(15) . . ?
C21A O10A Cr7 133.9(16) . . ?
O9A C21A O10A 126.3(18) . . ?
O9A C21A C22A 116.7(16) . . ?
O10A C21A C22A 116.9(17) . . ?
C23A C22A C21A 112.6(17) . . ?
C23A C22A C24A 109.0(19) . . ?
C23A C22A C25A 114(2) . . ?
C24A C22A C21A 105.9(17) . . ?
C24A C22A C25A 107(2) . . ?
C25A C22A C21A 107.8(19) . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22A C25A H25D 109.5 . . ?
C22A C25A H25E 109.5 . . ?
C22A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C26A O11A Cr10 129.3(16) . . ?
C26A O12A Cr7 131.4(18) . . ?
O11A C26A C27A 113.2(16) . . ?
O12A C26A O11A 123(2) . . ?
O12A C26A C27A 121.1(18) . . ?
C28A C27A C26A 108.8(19) . . ?
C29A C27A C26A 110.8(16) . . ?
C29A C27A C28A 108.1(19) . . ?
C29A C27A C30A 109.9(19) . . ?
C30A C27A C26A 109.4(19) . . ?
C30A C27A C28A 109.8(19) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C31A O13A Cr7 133.6(16) . . ?
C31A O14A Zn12 133(3) . . ?
O13A C31A C32A 115.7(18) . . ?
O14A C31A O13A 124(2) . . ?
O14A C31A C32A 120.0(19) . . ?
C31A C32A C34A 108(2) . . ?
C31A C32A C35A 109.8(19) . . ?
C33A C32A C31A 110.9(18) . . ?
C33A C32A C34A 108(2) . . ?
C33A C32A C35A 111(2) . . ?
C35A C32A C34A 110(2) . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C36A O15A Cr7 130.4(15) . . ?
C36A O16A Zn12 136(2) . . ?
O15A C36A C37A 114.2(17) . . ?
O16A C36A O15A 124.9(19) . . ?
O16A C36A C37A 120.8(17) . . ?
C38A C37A C36A 107.7(17) . . ?
C38A C37A C40A 111.7(17) . . ?
C39A C37A C36A 108.3(17) . . ?
C39A C37A C38A 109.3(18) . . ?
C39A C37A C40A 107.7(19) . . ?
C40A C37A C36A 112.1(18) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
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
Cr6 Cr6 0.40(2) 5_675 ?
Cr6 F8 1.97(3) . ?
Cr6 O1 2.009(19) . ?
Cr6 O3 1.98(2) . ?
Cr6 F9 1.99(3) . ?
Cr6 O1A 1.94(2) . ?
Cr6 O3A 1.98(2) . ?
F14 Zn12 1.920(9) . ?
F14 Cr2 1.943(12) . ?
F16 Cr2 1.87(2) . ?
O17 C2W 1.265(9) . ?
O17 Cr2 1.940(12) . ?
C3G C2W 1.53(2) . ?
C3G C1B 1.48(2) . ?
C3G C2H 1.56(3) . ?
C3G C1I 1.52(3) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2H H2HA 0.9800 . ?
C2H H2HB 0.9800 . ?
C2H H2HC 0.9800 . ?
C1I H1IA 0.9800 . ?
C1I H1IB 0.9800 . ?
C1I H1IC 0.9800 . ?
N1 H1 0.8800 . ?
N1 C51 1.332(14) . ?
N1 C3J 1.312(14) . ?
C41 H41 0.9500 . ?
C41 C51 1.285(17) . ?
C41 N2 1.345(18) . ?
C51 H51 0.9500 . ?
C3J H3J 0.9500 . ?
C3J N2 1.354(16) . ?
N2 H2 0.8800 . ?
Cr5 F12 1.90(3) . ?
Cr5 F13 1.84(2) . ?
Cr5 O6 1.90(2) . ?
Cr5 O8 1.97(2) . ?
Cr5 O9 2.01(2) . ?
Cr5 O11 1.89(2) . ?
Cr8 F10 1.84(4) . ?
Cr8 F12 1.90(3) . ?
Cr8 O10 1.96(2) . ?
Cr8 O12 2.11(2) . ?
Cr8 O13 2.004(18) . ?
Cr8 O15 1.94(2) . ?
Cr11 F8 1.91(3) . ?
Cr11 F13 1.969(19) . ?
Cr11 O2 1.905(17) . ?
Cr11 O4 2.000(17) . ?
Cr11 O5 1.982(16) . ?
Cr11 O7 1.911(19) . ?
Zn12 F7 1.89(4) . ?
Zn12 O14A 1.95(3) . ?
Zn12 O16A 1.99(3) . ?
Zn12 F16A 1.90(2) . ?
F10 Cr2 1.99(4) . ?
O1 C1 1.271(19) . ?
O2 C1 1.245(19) . ?
C1 C2 1.537(19) . ?
C2 C3 1.51(2) . ?
C2 C4 1.52(2) . ?
C2 C5 1.52(2) . ?
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(18) . ?
O4 C6 1.268(18) . ?
C6 C7 1.532(19) . ?
C7 C8 1.53(2) . ?
C7 C9 1.52(2) . ?
C7 C10 1.51(2) . ?
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 1.246(19) . ?
O6 C11 1.230(18) . ?
C11 C12 1.538(18) . ?
C12 C13 1.51(2) . ?
C12 C14 1.51(2) . ?
C12 C15 1.52(2) . ?
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 . ?
O7 C16 1.245(18) . ?
O8 C16 1.243(17) . ?
C16 C17 1.539(19) . ?
C17 C18 1.51(2) . ?
C17 C19 1.50(2) . ?
C17 C20 1.54(2) . ?
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 . ?
O9 C21 1.260(18) . ?
O10 C21 1.252(18) . ?
C21 C22 1.520(18) . ?
C22 C23 1.52(2) . ?
C22 C24 1.52(2) . ?
C22 C25 1.53(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O11 C26 1.239(18) . ?
O12 C26 1.237(18) . ?
C26 C27 1.541(18) . ?
C27 C28 1.54(2) . ?
C27 C29 1.52(2) . ?
C27 C30 1.51(2) . ?
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 . ?
O13 C31 1.274(18) . ?
O14 C31 1.252(18) . ?
O14 Cr2 1.95(3) . ?
C31 C32 1.530(18) . ?
C32 C33 1.51(2) . ?
C32 C34 1.52(2) . ?
C32 C35 1.54(2) . ?
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 . ?
O15 C36 1.266(17) . ?
O16 C36 1.247(16) . ?
O16 Cr2 2.00(3) . ?
C36 C37 1.523(17) . ?
C37 C38 1.527(19) . ?
C37 C39 1.516(19) . ?
C37 C40 1.526(19) . ?
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 . ?
Cr7 F7 1.97(4) . ?
Cr7 F11 1.95(3) . ?
Cr7 O10A 1.911(18) . ?
Cr7 O12A 1.84(2) . ?
Cr7 O13A 1.896(18) . ?
Cr7 O15A 1.95(2) . ?
Cr9 F9 2.03(3) . ?
Cr9 F15 1.974(19) . ?
Cr9 O2A 1.994(18) . ?
Cr9 O4A 1.94(2) . ?
Cr9 O5A 1.991(17) . ?
Cr9 O7A 2.08(2) . ?
Cr10 F11 1.95(3) . ?
Cr10 F15 1.99(2) . ?
Cr10 O6A 1.944(19) . ?
Cr10 O8A 1.98(2) . ?
Cr10 O9A 1.938(18) . ?
Cr10 O11A 2.030(19) . ?
O1A C1A 1.263(19) . ?
O2A C1A 1.249(18) . ?
C1A C2A 1.533(19) . ?
C2A C3A 1.51(2) . ?
C2A C4A 1.54(2) . ?
C2A C5A 1.52(2) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O3A C6A 1.260(19) . ?
O4A C6A 1.244(19) . ?
C6A C7A 1.54(2) . ?
C7A C8A 1.53(2) . ?
C7A C9A 1.53(2) . ?
C7A C10A 1.51(2) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
O5A C11A 1.277(19) . ?
O6A C11A 1.255(18) . ?
C11A C12A 1.544(18) . ?
C12A C13A 1.53(2) . ?
C12A C14A 1.51(2) . ?
C12A C15A 1.51(2) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
O7A C16A 1.269(18) . ?
O8A C16A 1.256(18) . ?
C16A C17A 1.535(19) . ?
C17A C18A 1.51(2) . ?
C17A C19A 1.52(2) . ?
C17A C20A 1.52(2) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
O9A C21A 1.257(18) . ?
O10A C21A 1.271(17) . ?
C21A C22A 1.525(18) . ?
C22A C23A 1.52(2) . ?
C22A C24A 1.52(2) . ?
C22A C25A 1.52(2) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
O11A C26A 1.278(18) . ?
O12A C26A 1.257(18) . ?
C26A C27A 1.540(18) . ?
C27A C28A 1.53(2) . ?
C27A C29A 1.50(2) . ?
C27A C30A 1.51(2) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
O13A C31A 1.256(18) . ?
O14A C31A 1.243(17) . ?
C31A C32A 1.518(18) . ?
C32A C33A 1.50(2) . ?
C32A C34A 1.53(2) . ?
C32A C35A 1.52(2) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
O15A C36A 1.249(17) . ?
O16A C36A 1.246(17) . ?
C36A C37A 1.533(17) . ?
C37A C38A 1.518(19) . ?
C37A C39A 1.51(2) . ?
C37A C40A 1.52(2) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
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
Cr6 O1 C1 O2 -28(6) . . . . ?
Cr6 O1 C1 C2 164.1(19) . . . . ?
Cr6 O3 C6 O4 -28(5) . . . . ?
Cr6 O3 C6 C7 148.3(19) . . . . ?
Cr6 O1A C1A O2A 23(6) . . . . ?
Cr6 O1A C1A C2A -164.5(18) . . . . ?
Cr6 O3A C6A O4A 9(8) . . . . ?
Cr6 O3A C6A C7A -172.7(19) . . . . ?
F14 Zn12 F7 Cr7 -141.1(18) . . . . ?
C1B C3G C2W O17 -46.0(14) . . . . ?
C1B C3G C2W O17 134.0(14) . . . 5_675 ?
C2H C3G C2W O17 -107.9(12) . . . 5_675 ?
C2H C3G C2W O17 72.1(12) . . . . ?
C1I C3G C2W O17 10.2(13) . . . 5_675 ?
C1I C3G C2W O17 -169.8(13) . . . . ?
N1 C3J N2 C41 1.4(16) . . . . ?
C51 N1 C3J N2 -1.7(15) . . . . ?
C51 C41 N2 C3J -0.6(19) . . . . ?
C3J N1 C51 C41 1.4(17) . . . . ?
N2 C41 C51 N1 -0.5(18) . . . . ?
Cr5 O6 C11 O5 -11(6) . . . . ?
Cr5 O6 C11 C12 179.8(19) . . . . ?
Cr5 O8 C16 O7 14(6) . . . . ?
Cr5 O8 C16 C17 -170.5(18) . . . . ?
Cr5 O9 C21 O10 -1(7) . . . . ?
Cr5 O9 C21 C22 179.4(19) . . . . ?
Cr5 O11 C26 O12 -24(6) . . . . ?
Cr5 O11 C26 C27 175.6(19) . . . . ?
Cr8 O10 C21 O9 4(7) . . . . ?
Cr8 O10 C21 C22 -176.4(18) . . . . ?
Cr8 O12 C26 O11 42(5) . . . . ?
Cr8 O12 C26 C27 -156.8(17) . . . . ?
Cr8 O13 C31 O14 35(7) . . . . ?
Cr8 O13 C31 C32 -161.1(18) . . . . ?
Cr8 O15 C36 O16 18(4) . . . . ?
Cr8 O15 C36 C37 -169.0(14) . . . . ?
Cr11 O2 C1 O1 -15(6) . . . . ?
Cr11 O2 C1 C2 153.3(19) . . . . ?
Cr11 O4 C6 O3 -13(5) . . . . ?
Cr11 O4 C6 C7 170.9(16) . . . . ?
Cr11 O5 C11 O6 25(6) . . . . ?
Cr11 O5 C11 C12 -166.2(18) . . . . ?
Cr11 O7 C16 O8 6(6) . . . . ?
Cr11 O7 C16 C17 -169.8(17) . . . . ?
Zn12 O14A C31A O13A 37(7) . . . . ?
Zn12 O14A C31A C32A -152(3) . . . . ?
Zn12 O16A C36A O15A 30(5) . . . . ?
Zn12 O16A C36A C37A -154.5(19) . . . . ?
F12 Cr5 F13 Cr11 -134.3(16) . . . . ?
F12 Cr5 O11 C26 21(4) . . . . ?
F12 Cr8 F10 Cr2 142.3(19) . . . . ?
F13 Cr5 F12 Cr8 -138(2) . . . . ?
F13 Cr5 O11 C26 114(4) . . . . ?
O1 C1 C2 C3 -176(3) . . . . ?
O1 C1 C2 C4 -56(4) . . . . ?
O1 C1 C2 C5 67(4) . . . . ?
O2 C1 C2 C3 14(4) . . . . ?
O2 C1 C2 C4 134(3) . . . . ?
O2 C1 C2 C5 -103(3) . . . . ?
O3 C6 C7 C8 2(4) . . . . ?
O3 C6 C7 C9 -116(3) . . . . ?
O3 C6 C7 C10 122(3) . . . . ?
O4 C6 C7 C8 179(3) . . . . ?
O4 C6 C7 C9 61(3) . . . . ?
O4 C6 C7 C10 -61(4) . . . . ?
O5 C11 C12 C13 134(3) . . . . ?
O5 C11 C12 C14 -106(3) . . . . ?
O5 C11 C12 C15 13(4) . . . . ?
O6 Cr5 F13 Cr11 46.4(15) . . . . ?
O6 Cr5 O11 C26 -153(4) . . . . ?
O6 C11 C12 C13 -56(4) . . . . ?
O6 C11 C12 C14 64(4) . . . . ?
O6 C11 C12 C15 -177(3) . . . . ?
O7 C16 C17 C18 127(3) . . . . ?
O7 C16 C17 C19 -113(3) . . . . ?
O7 C16 C17 C20 8(4) . . . . ?
O8 Cr5 F12 Cr8 131(2) . . . . ?
O8 Cr5 F13 Cr11 -44.4(14) . . . . ?
O8 C16 C17 C18 -49(4) . . . . ?
O8 C16 C17 C19 71(4) . . . . ?
O8 C16 C17 C20 -168(3) . . . . ?
O9 Cr5 F12 Cr8 44(2) . . . . ?
O9 Cr5 O11 C26 -70(4) . . . . ?
O9 C21 C22 C23 33(4) . . . . ?
O9 C21 C22 C24 159(4) . . . . ?
O9 C21 C22 C25 -84(4) . . . . ?
O10 C21 C22 C23 -147(4) . . . . ?
O10 C21 C22 C24 -21(5) . . . . ?
O10 C21 C22 C25 96(4) . . . . ?
O11 Cr5 F12 Cr8 -46(2) . . . . ?
O11 Cr5 F13 Cr11 134.5(14) . . . . ?
O11 C26 C27 C28 102(3) . . . . ?
O11 C26 C27 C29 -12(4) . . . . ?
O11 C26 C27 C30 -140(3) . . . . ?
O12 Cr8 F10 Cr2 -133(2) . . . . ?
O12 C26 C27 C28 -60(3) . . . . ?
O12 C26 C27 C29 -174(3) . . . . ?
O12 C26 C27 C30 58(4) . . . . ?
O13 Cr8 F10 Cr2 -41.9(19) . . . . ?
O13 C31 C32 C33 68(4) . . . . ?
O13 C31 C32 C34 -49(4) . . . . ?
O13 C31 C32 C35 -167(3) . . . . ?
O14 C31 C32 C33 -127(4) . . . . ?
O14 C31 C32 C34 116(4) . . . . ?
O14 C31 C32 C35 -1(5) . . . . ?
O15 Cr8 F10 Cr2 50.7(19) . . . . ?
O15 C36 C37 C38 57(3) . . . . ?
O15 C36 C37 C39 -179(2) . . . . ?
O15 C36 C37 C40 -62(2) . . . . ?
O16 C36 C37 C38 -130(2) . . . . ?
O16 C36 C37 C39 -5(3) . . . . ?
O16 C36 C37 C40 112(2) . . . . ?
Cr2 O17 C2W O17 -29.6(6) . . . 5_675 ?
Cr2 O17 C2W C3G 150.4(6) . . . . ?
Cr2 O14 C31 O13 -6(7) . . . . ?
Cr2 O14 C31 C32 -170(2) . . . . ?
Cr2 O16 C36 O15 8(4) . . . . ?
Cr2 O16 C36 C37 -164.6(16) . . . . ?
Cr7 O10A C21A O9A 16(6) . . . . ?
Cr7 O10A C21A C22A -162.5(18) . . . . ?
Cr7 O12A C26A O11A -21(5) . . . . ?
Cr7 O12A C26A C27A -179.8(18) . . . . ?
Cr7 O13A C31A O14A -18(7) . . . . ?
Cr7 O13A C31A C32A 170.4(18) . . . . ?
Cr7 O15A C36A O16A -4(4) . . . . ?
Cr7 O15A C36A C37A -179.7(14) . . . . ?
Cr9 O2A C1A O1A 12(6) . . . . ?
Cr9 O2A C1A C2A -160(2) . . . . ?
Cr9 O4A C6A O3A 18(7) . . . . ?
Cr9 O4A C6A C7A -160(2) . . . . ?
Cr9 O5A C11A O6A -26(5) . . . . ?
Cr9 O5A C11A C12A 157.8(18) . . . . ?
Cr9 O7A C16A O8A -28(7) . . . . ?
Cr9 O7A C16A C17A 156.8(19) . . . . ?
Cr10 O6A C11A O5A -15(6) . . . . ?
Cr10 O6A C11A C12A 160.9(18) . . . . ?
Cr10 O8A C16A O7A -7(6) . . . . ?
Cr10 O8A C16A C17A 168.4(18) . . . . ?
Cr10 O9A C21A O10A 24(5) . . . . ?
Cr10 O9A C21A C22A -158.0(18) . . . . ?
Cr10 O11A C26A O12A 47(5) . . . . ?
Cr10 O11A C26A C27A -152.4(17) . . . . ?
F7 Cr7 O12A C26A -109(3) . . . . ?
F7 Cr7 O13A C31A 16(4) . . . . ?
F11 Cr7 O12A C26A -26(3) . . . . ?
O1A C1A C2A C3A -65(3) . . . . ?
O1A C1A C2A C4A 55(4) . . . . ?
O1A C1A C2A C5A 175(3) . . . . ?
O2A C1A C2A C3A 107(4) . . . . ?
O2A C1A C2A C4A -133(4) . . . . ?
O2A C1A C2A C5A -13(4) . . . . ?
O3A C6A C7A C8A 104(4) . . . . ?
O3A C6A C7A C9A -142(4) . . . . ?
O3A C6A C7A C10A -20(5) . . . . ?
O4A C6A C7A C8A -78(4) . . . . ?
O4A C6A C7A C9A 36(4) . . . . ?
O4A C6A C7A C10A 158(4) . . . . ?
O5A C11A C12A C13A -70(3) . . . . ?
O5A C11A C12A C14A 47(3) . . . . ?
O5A C11A C12A C15A 170(3) . . . . ?
O6A C11A C12A C13A 114(3) . . . . ?
O6A C11A C12A C14A -129(3) . . . . ?
O6A C11A C12A C15A -7(4) . . . . ?
O7A C16A C17A C18A -81(4) . . . . ?
O7A C16A C17A C19A 42(4) . . . . ?
O7A C16A C17A C20A 161(4) . . . . ?
O8A C16A C17A C18A 104(4) . . . . ?
O8A C16A C17A C19A -133(3) . . . . ?
O8A C16A C17A C20A -14(4) . . . . ?
O9A C21A C22A C23A 21(4) . . . . ?
O9A C21A C22A C24A 140(3) . . . . ?
O9A C21A C22A C25A -106(3) . . . . ?
O10A Cr7 O12A C26A 68(3) . . . . ?
O10A Cr7 O13A C31A -162(4) . . . . ?
O10A C21A C22A C23A -160(3) . . . . ?
O10A C21A C22A C24A -41(3) . . . . ?
O10A C21A C22A C25A 73(3) . . . . ?
O11A C26A C27A C28A 67(3) . . . . ?
O11A C26A C27A C29A -175(3) . . . . ?
O11A C26A C27A C30A -53(3) . . . . ?
O12A Cr7 O13A C31A 113(4) . . . . ?
O12A C26A C27A C28A -133(3) . . . . ?
O12A C26A C27A C29A -14(4) . . . . ?
O12A C26A C27A C30A 107(3) . . . . ?
O13A Cr7 O12A C26A 155(3) . . . . ?
O13A C31A C32A C33A 21(4) . . . . ?
O13A C31A C32A C34A -97(4) . . . . ?
O13A C31A C32A C35A 144(3) . . . . ?
O14A Zn12 F7 Cr7 40(2) . . . . ?
O14A C31A C32A C33A -151(4) . . . . ?
O14A C31A C32A C34A 92(4) . . . . ?
O14A C31A C32A C35A -28(5) . . . . ?
O15A Cr7 O13A C31A -72(4) . . . . ?
O15A C36A C37A C38A -70(3) . . . . ?
O15A C36A C37A C39A 48(3) . . . . ?
O15A C36A C37A C40A 167(2) . . . . ?
O16A Zn12 F7 Cr7 -48.4(19) . . . . ?
O16A C36A C37A C38A 114(3) . . . . ?
O16A C36A C37A C39A -128(3) . . . . ?
O16A C36A C37A C40A -10(3) . . . . ?
F16A Zn12 F7 Cr7 127.7(19) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.002 2918 682 '18 THF'
2 0.052 0.390 0.976 29 1 ' '
3 0.052 0.662 0.476 30 1 '3 ?'
4 0.333 0.667 0.111 117 35 '6 ?'
5 0.333 0.667 0.611 117 35 '6 ?'
6 0.338 0.390 0.476 29 1 ' '
7 0.338 0.948 0.976 30 1 '3 ?'
8 0.390 0.052 0.524 29 1 ' '
9 0.390 0.338 0.024 29 1 ' '
10 0.610 0.662 0.976 29 1 ' '
11 0.610 0.948 0.476 29 1 ' '
12 0.667 0.333 0.389 118 35 '6 ?'
13 0.667 0.333 0.889 118 35 '6 ?'
14 0.662 0.052 0.024 30 1 '3 ?'
15 0.662 0.610 0.524 29 1 ' '
16 0.948 0.338 0.524 30 1 '3 ?'
17 0.948 0.610 0.024 29 1 ' '
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.80933 61662 13597 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.19067 61396 13597 nmt -1.0017 -0.9999 -0.0625 0.9994 -0.0018 -0.0354 -0.0044
-0.0297 1.0005
