# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_s5332r
_database_code_depnum_ccdc_archive 'CCDC 2214198'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
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'

_cell_length_a                   33.2596(4)
_cell_length_b                   20.8631(3)
_cell_length_c                   22.6682(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15729.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11373
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.2590
_cell_measurement_theta_min      4.2320
_shelx_estimated_absorpt_T_max   0.581
_shelx_estimated_absorpt_T_min   0.265
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6321
_reflns_number_total             8250
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      0.983
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 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_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_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) . . . . ?

_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
_vrf_PLAT220_s5332r              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio 
RESPONSE: Despite the statement, this measure does actually include the solvent
molecules as PLATON has not separated out the main molecule and solvent molecules 
when performing calculations (as is evident from the moirty formular above). 
Refining the structure without the solvent molecules present does not result 
in this Ueq(max)/Ueq(min) range.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_arep767_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2214199'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C130 H234 Cr12 F16 O52 Zn2, 2(C10 H22 N), 3.772(C7 H8)'
_chemical_formula_sum            'C176.40 H308.17 Cr12 F16 N2 O52 Zn2'
_chemical_formula_weight         4347.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr9Ni1F10C60O40N2H60
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5561(7)
_cell_length_b                   20.1031(12)
_cell_length_c                   21.8278(12)
_cell_angle_alpha                94.884(5)
_cell_angle_beta                 92.430(5)
_cell_angle_gamma                109.377(5)
_cell_volume                     5575.4(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5069
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      26.9060
_cell_measurement_theta_min      4.2270
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2289
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -2 0.0777
2 -2 -1 0.1281
1 0 0 0.1428
-1 0 0 0.1428
-2 2 1 0.1281
1 -1 1 0.1227
-1 1 -1 0.1227
1 1 -1 0.1241
0 -1 0 0.0623
0 1 0 0.0623
0 1 -1 0.0509
0 -1 1 0.0509
0 0 1 0.0794
-1 -1 1 0.1241
0 0 -1 0.0794
0 1 2 0.0777

_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.102
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0035 -0.9948 -2.0004 0.0745 -0.0063 -0.0247
1.9983 -2.0024 -1.0046 0.0167 0.0395 -0.1077
1.0012 -0.0031 -0.0017 -0.0289 0.0001 -0.0476
-1.0012 0.0031 0.0017 0.0289 -0.0001 0.0476
-1.9983 2.0024 1.0046 -0.0167 -0.0395 0.1077
1.0006 -1.0045 0.9975 -0.0290 0.0457 -0.0354
-1.0006 1.0045 -0.9975 0.0290 -0.0457 0.0354
1.0019 0.9981 -1.0010 -0.0288 -0.0455 -0.0597
-0.0016 -0.9991 -0.0006 0.0248 0.0283 -0.0001
0.0016 0.9991 0.0006 -0.0248 -0.0283 0.0001
0.0006 1.0013 -0.9992 0.0001 -0.0456 -0.0121
-0.0006 -1.0013 0.9992 -0.0001 0.0456 0.0121
0.0010 -0.0022 0.9999 -0.0249 0.0173 0.0123
-1.0019 -0.9981 1.0010 0.0288 0.0455 0.0597
-0.0010 0.0022 -0.9999 0.0249 -0.0173 -0.0123
0.0035 0.9948 2.0004 -0.0745 0.0063 0.0247

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.3426
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13733
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        21.967
_diffrn_reflns_theta_max         21.967
_diffrn_reflns_theta_min         2.744
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  20.00   1.00   15.00    --  -17.77 -93.00 -90.00   43
  2  ω    -16.00  39.00   1.00   15.00    --   18.86 -93.00 -90.00   55
  3  ω     57.00  95.00   1.00   15.00    --   18.86-178.00 -90.00   38
  4  ω     47.00  74.00   1.00   15.00    --   18.86-178.00  60.00   27
  5  ω    -52.00  24.00   1.00   15.00    --   18.86 -19.00-180.00   76
  6  ω     -3.00  72.00   1.00   15.00    --   18.86  19.00-150.00   75
  7  ω    -88.00  11.00   1.00   15.00    --  -17.77 -77.00  90.00   99
  8  ω    -86.00  -3.00   1.00   15.00    --  -17.77 -57.00 -30.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0289547000
_diffrn_orient_matrix_UB_12      -0.0247367000
_diffrn_orient_matrix_UB_13      -0.0248989000
_diffrn_orient_matrix_UB_21      0.0000714000
_diffrn_orient_matrix_UB_22      -0.0283304000
_diffrn_orient_matrix_UB_23      0.0172562000
_diffrn_orient_matrix_UB_31      -0.0474914000
_diffrn_orient_matrix_UB_32      0.0001982000
_diffrn_orient_matrix_UB_33      0.0123273000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6456
_reflns_number_total             13733
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1486
_refine_ls_number_reflns         13733
_refine_ls_number_restraints     5044
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      0.819
_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)+(0.0556P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.77949
 0.22051
2. Restrained distances
 C89-C83
 1.54 with sigma of 0.02
 C89A-C83A
 1.54 with sigma of 0.02
 C2-C1 \\sim C2A-C1
 with sigma of 0.02
 C27-C26 \\sim C27A-C26
 with sigma of 0.02
 C47A-C46 \\sim C47-C46
 with sigma of 0.02
 C12A-C11 \\sim C12-C11
 with sigma of 0.02
 C88-C89 \\sim C89-C84
 with sigma of 0.02
 C84A-C89A \\sim C89A-C88A
 with sigma of 0.02
3. Restrained planarity
 C83, C84, C85, C88, C89, C86, C87
 with sigma of 0.01
 C83A, C84A, C88A, C89A, C85A, C87A, C86A
 with sigma of 0.01
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
F8 \\sim C47A \\sim C2 \\sim C12A \\sim C3 \\sim C53A \\sim C4 \\sim C2A \\sim
C5 \\sim C27A \\sim C12 \\sim O22A \\sim C13 \\sim C14 \\sim C74A \\sim C15
\\sim C4A \\sim C27 \\sim C14A \\sim C28 \\sim C29A \\sim C29 \\sim C49A \\sim
C30 \\sim C51A \\sim C47 \\sim C55A \\sim C48 \\sim C49 \\sim C50 \\sim C75A
\\sim O21 \\sim C3A \\sim O22 \\sim C5A \\sim C51 \\sim C13A \\sim C52 \\sim
C15A \\sim C53 \\sim C28A \\sim C54 \\sim C30A \\sim C55 \\sim C48A \\sim C70
\\sim C50A \\sim C71 \\sim O21A \\sim C72 \\sim C52A \\sim C73 \\sim C54A \\sim
C74 \\sim F9 \\sim C75 \\sim C70A \\sim C71A \\sim C72A \\sim C73A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
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
 F8, C47A, C2, C12A, C3, C53A, C4, C2A, C5, C27A, C12, O22A, C13, C14, C74A,
 C15, C4A, C27, C14A, C28, C29A, C29, C49A, C30, C51A, C47, C55A, C48, C49, C50,
  C75A, O21, C3A, O22, C5A, C51, C13A, C52, C15A, C53, C28A, C54, C30A, C55,
 C48A, C70, C50A, C71, O21A, C72, C52A, C73, C54A, C74, F9, C75, C70A, C71A,
 C72A, C73A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
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
{O7, O8, C16, C17, C18, C19, C20}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C47A, C48A, C49A, C50A}
{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
{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
{O9, O10, C21, C22, C23, C24, C25}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C12A, C13A, C14A, C15A}
{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
{O22A, O21A, C51A, C52A, C53A, C54A, C55A}
{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
{O25, O26, C61, C62, C63, C64, C65}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17, O18, C41, C42, C43, C44, C45}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C2A, C3A, C4A, C5A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21, O22, C51, C52, C53, C54, C55}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C27A, C28A, C29A, C30A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23, O24, C56, C57, C58, C59, C60}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19, O20, C46, C47, C48, C49, C50}
{C70, C71, C72, C73, C74, C75} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C70A, C71A, C72A, C73A, C74A, C75A}
7. Others
 Sof(H1BC)=Sof(H1BD)=Sof(C70A)=Sof(H70A)=Sof(C71A)=Sof(H71C)=Sof(H71D)=
 Sof(C72A)=Sof(H72C)=Sof(H72D)=Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=
 Sof(H74C)=Sof(H74D)=Sof(C75A)=Sof(H75C)=Sof(H75D)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72)=
 Sof(H72A)=Sof(H72B)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=FVAR(1)
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(2)
 Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(2)
 Sof(C12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(3)
 Sof(C12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(3)
 Sof(C27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(4)
 Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(4)
 Sof(C47A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49A)=Sof(H49D)=
 Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(5)
 Sof(C47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(5)
 Sof(O22A)=Sof(O21A)=Sof(C51A)=Sof(C52A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=
 Sof(H53F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55D)=
 Sof(H55E)=Sof(H55F)=Sof(F9)=1-FVAR(6)
 Sof(F8)=Sof(O21)=Sof(O22)=Sof(C51)=Sof(C52)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(H55C)=FVAR(6)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C83)=Sof(C84)=Sof(H84)=Sof(C85)=
 Sof(H85)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=FVAR(7)
 Sof(C83A)=Sof(C84A)=Sof(H84A)=Sof(C85A)=Sof(H85A)=Sof(C86A)=Sof(H86A)=
 Sof(C87A)=Sof(H87A)=Sof(C88A)=Sof(H88A)=Sof(C89A)=Sof(H89D)=Sof(H89E)=
 Sof(H89F)=FVAR(8)
8.a Ternary CH refined with riding coordinates:
 C70(H70), C70A(H70A)
8.b Secondary CH2 refined with riding coordinates:
 N1(H1AA,H1AB), N1(H1BC,H1BD), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B),
 C74(H74A,H74B), C75(H75A,H75B), C71A(H71C,H71D), C72A(H72C,H72D), C73A(H73C,
 H73D), C74A(H74C,H74D), C75A(H75C,H75D)
8.c Me refined with riding coordinates:
 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), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C82(H82A,H82B,H82C), C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,
 H4AC), C5A(H5AA,H5AB,H5AC), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F),
 C15A(H15D,H15E,H15F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F), C30A(H30D,
 H30E,H30F), C48A(H48D,H48E,H48F), C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F),
 C89(H89A,H89B,H89C), C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F), C55A(H55D,
 H55E,H55F), C89A(H89D,H89E,H89F)
8.d Aromatic/amide H refined with riding coordinates:
 C80(H80), C79(H79), C78(H78), C77(H77), C81(H81), C84(H84), C85(H85),
 C86(H86), C87(H87), C88(H88), C84A(H84A), C85A(H85A), C86A(H86A), C87A(H87A),
 C88A(H88A)
8.e Fitted hexagon refined as free rotating group:
 C80(C79,C78,C77,C76,C81), C83(C84,C85,C86,C87,C88), C83A(C84A,C85A,C86A,C87A,
 C88A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.33378(7) 0.20479(5) 0.45596(4) 0.0487(3) Uani 1 1 d . U . . .
Cr1 Cr 0.24075(8) 0.15169(6) 0.31093(5) 0.0349(3) Uani 1 1 d . U . . .
Cr2 Cr 0.14142(9) 0.21240(6) 0.19122(5) 0.0425(4) Uani 1 1 d . U . . .
Cr3 Cr 0.13895(10) 0.36731(7) 0.14097(5) 0.0479(4) Uani 1 1 d . U . . .
Cr4 Cr 0.22619(9) 0.54268(6) 0.19381(5) 0.0426(4) Uani 1 1 d . U . . .
Cr5 Cr 0.34397(9) 0.64930(7) 0.32168(5) 0.0491(4) Uani 1 1 d . U . . .
Cr6 Cr 0.50573(8) 0.66128(6) 0.44828(5) 0.0305(3) Uani 1 1 d . U . . .
F1 F 0.4399(3) 0.3015(2) 0.46989(17) 0.0539(12) Uani 1 1 d . U . . .
F2 F 0.2537(3) 0.2154(2) 0.38233(16) 0.0459(11) Uani 1 1 d . U . . .
F3 F 0.2429(2) 0.22564(18) 0.25940(15) 0.0349(10) Uani 1 1 d . U . . .
F4 F 0.1428(3) 0.30835(19) 0.20533(15) 0.0386(10) Uani 1 1 d . U . . .
F5 F 0.2374(3) 0.4494(2) 0.18963(16) 0.0440(11) Uani 1 1 d . U . . .
F6 F 0.2655(3) 0.5580(2) 0.28096(16) 0.0528(12) Uani 1 1 d . U . . .
F7 F 0.4473(3) 0.6219(2) 0.36535(17) 0.0509(11) Uani 1 1 d . U . . .
F8 F 0.4871(6) 0.5672(4) 0.4643(3) 0.034(2) Uani 0.788(4) 1 d . U P A 1
O1 O 0.2500(4) 0.1019(3) 0.4592(2) 0.0482(14) Uani 1 1 d D U . . .
O2 O 0.2312(3) 0.0716(2) 0.3573(2) 0.0402(13) Uani 1 1 d D U . . .
C1 C 0.2221(5) 0.0573(4) 0.4129(4) 0.0416(19) Uani 1 1 d D U . . .
C2 C 0.1798(10) -0.0229(5) 0.4190(6) 0.054(3) Uani 0.589(9) 1 d D U P B 1
C3 C 0.0792(10) -0.0552(8) 0.3777(7) 0.076(5) Uani 0.589(9) 1 d D U P B 1
H3A H 0.092903 -0.043962 0.335387 0.114 Uiso 0.589(9) 1 calc R U P B 1
H3B H 0.053717 -0.106781 0.378476 0.114 Uiso 0.589(9) 1 calc R U P B 1
H3C H 0.026168 -0.035758 0.392530 0.114 Uiso 0.589(9) 1 calc R U P B 1
C4 C 0.2606(10) -0.0530(6) 0.3946(7) 0.066(4) Uani 0.589(9) 1 d D U P B 1
H4A H 0.271719 -0.042491 0.351885 0.099 Uiso 0.589(9) 1 calc R U P B 1
H4B H 0.326878 -0.031674 0.420020 0.099 Uiso 0.589(9) 1 calc R U P B 1
H4C H 0.235687 -0.104527 0.395995 0.099 Uiso 0.589(9) 1 calc R U P B 1
C5 C 0.1624(13) -0.0389(7) 0.4845(5) 0.077(5) Uani 0.589(9) 1 d D U P B 1
H5A H 0.110005 -0.019234 0.500135 0.115 Uiso 0.589(9) 1 calc R U P B 1
H5B H 0.137329 -0.090336 0.486044 0.115 Uiso 0.589(9) 1 calc R U P B 1
H5C H 0.228519 -0.017483 0.510070 0.115 Uiso 0.589(9) 1 calc R U P B 1
O3 O 0.4438(4) 0.1754(3) 0.4106(2) 0.0542(16) Uani 1 1 d D U . . .
O4 O 0.3916(3) 0.1759(2) 0.3109(2) 0.0423(13) Uani 1 1 d D U . . .
C6 C 0.4513(5) 0.1673(4) 0.3538(3) 0.042(2) Uani 1 1 d D U . . .
C7 C 0.5440(5) 0.1446(4) 0.3323(3) 0.047(2) Uani 1 1 d D U . . .
C8 C 0.6197(6) 0.2067(4) 0.3077(5) 0.108(4) Uani 1 1 d D U . . .
H8A H 0.646589 0.245776 0.340654 0.162 Uiso 1 1 calc R U . . .
H8B H 0.678134 0.193556 0.291960 0.162 Uiso 1 1 calc R U . . .
H8C H 0.584319 0.221675 0.274123 0.162 Uiso 1 1 calc R U . . .
C9 C 0.5018(6) 0.0837(4) 0.2819(4) 0.094(3) Uani 1 1 d D U . . .
H9A H 0.452048 0.043101 0.298558 0.140 Uiso 1 1 calc R U . . .
H9B H 0.466074 0.098376 0.248269 0.140 Uiso 1 1 calc R U . . .
H9C H 0.559889 0.070257 0.266106 0.140 Uiso 1 1 calc R U . . .
C10 C 0.5961(5) 0.1206(4) 0.3847(3) 0.067(3) Uani 1 1 d D U . . .
H10A H 0.544971 0.079729 0.400257 0.101 Uiso 1 1 calc R U . . .
H10B H 0.654772 0.107210 0.369874 0.101 Uiso 1 1 calc R U . . .
H10C H 0.622185 0.159454 0.418000 0.101 Uiso 1 1 calc R U . . .
O5 O 0.2309(3) 0.0851(2) 0.2376(2) 0.0411(13) Uani 1 1 d D U . . .
O6 O 0.1366(4) 0.1160(3) 0.1672(2) 0.0589(15) Uani 1 1 d D U . . .
C11 C 0.1838(6) 0.0768(4) 0.1859(3) 0.043(2) Uani 1 1 d D U . . .
C12 C 0.1689(18) 0.0098(9) 0.1424(8) 0.080(5) Uani 0.36(2) 1 d D U P C 1
C13 C 0.278(2) 0.0118(19) 0.1273(17) 0.104(7) Uani 0.36(2) 1 d D U P C 1
H13A H 0.312156 0.054780 0.107706 0.156 Uiso 0.36(2) 1 calc R U P C 1
H13B H 0.318942 0.011861 0.165303 0.156 Uiso 0.36(2) 1 calc R U P C 1
H13C H 0.272536 -0.030049 0.099042 0.156 Uiso 0.36(2) 1 calc R U P C 1
C14 C 0.109(3) 0.0146(19) 0.0828(12) 0.112(9) Uani 0.36(2) 1 d D U P C 1
H14A H 0.147772 0.057906 0.064819 0.168 Uiso 0.36(2) 1 calc R U P C 1
H14B H 0.101531 -0.026803 0.053405 0.168 Uiso 0.36(2) 1 calc R U P C 1
H14C H 0.039375 0.015679 0.091911 0.168 Uiso 0.36(2) 1 calc R U P C 1
C15 C 0.114(3) -0.0560(10) 0.1727(12) 0.098(8) Uani 0.36(2) 1 d D U P C 1
H15A H 0.043368 -0.056221 0.182132 0.147 Uiso 0.36(2) 1 calc R U P C 1
H15B H 0.107412 -0.098212 0.144755 0.147 Uiso 0.36(2) 1 calc R U P C 1
H15C H 0.153818 -0.056302 0.211015 0.147 Uiso 0.36(2) 1 calc R U P C 1
O7 O 0.0869(3) 0.1231(2) 0.3120(2) 0.0405(13) Uani 1 1 d D U . . .
O8 O 0.0288(3) 0.1826(3) 0.2469(2) 0.0469(14) Uani 1 1 d D U . . .
C16 C 0.0185(5) 0.1451(4) 0.2902(3) 0.0371(19) Uani 1 1 d D U . . .
C17 C -0.0869(5) 0.1244(4) 0.3194(3) 0.048(2) Uani 1 1 d D U . . .
C18 C -0.0882(6) 0.1874(5) 0.3592(5) 0.145(5) Uani 1 1 d D U . . .
H18A H -0.079098 0.227081 0.334353 0.217 Uiso 1 1 calc R U . . .
H18B H -0.155383 0.176532 0.378004 0.217 Uiso 1 1 calc R U . . .
H18C H -0.030951 0.200321 0.391706 0.217 Uiso 1 1 calc R U . . .
C19 C -0.1007(6) 0.0635(5) 0.3567(5) 0.137(5) Uani 1 1 d D U . . .
H19A H -0.099680 0.022016 0.330005 0.205 Uiso 1 1 calc R U . . .
H19B H -0.043449 0.076099 0.389221 0.205 Uiso 1 1 calc R U . . .
H19C H -0.167880 0.052310 0.375519 0.205 Uiso 1 1 calc R U . . .
C20 C -0.1754(5) 0.1013(5) 0.2690(3) 0.085(3) Uani 1 1 d D U . . .
H20A H -0.172248 0.059554 0.243578 0.127 Uiso 1 1 calc R U . . .
H20B H -0.242781 0.089350 0.287714 0.127 Uiso 1 1 calc R U . . .
H20C H -0.168529 0.139924 0.243241 0.127 Uiso 1 1 calc R U . . .
O9 O 0.0306(4) 0.1915(3) 0.1256(2) 0.0610(16) Uani 1 1 d D U . . .
O10 O 0.0312(4) 0.2900(3) 0.0907(2) 0.0655(17) Uani 1 1 d D U . . .
C21 C -0.0099(6) 0.2250(4) 0.0945(3) 0.045(2) Uani 1 1 d D U . . .
C22 C -0.1180(6) 0.1867(4) 0.0608(3) 0.059(2) Uani 1 1 d D U . . .
C23 C -0.1972(6) 0.2115(5) 0.0961(4) 0.112(4) Uani 1 1 d D U . . .
H23A H -0.178978 0.262936 0.096081 0.169 Uiso 1 1 calc R U . . .
H23B H -0.267787 0.187730 0.076072 0.169 Uiso 1 1 calc R U . . .
H23C H -0.195478 0.199712 0.138696 0.169 Uiso 1 1 calc R U . . .
C24 C -0.1471(7) 0.1080(4) 0.0613(4) 0.098(3) Uani 1 1 d D U . . .
H24A H -0.146221 0.096487 0.104034 0.148 Uiso 1 1 calc R U . . .
H24B H -0.217449 0.084520 0.040984 0.148 Uiso 1 1 calc R U . . .
H24C H -0.096477 0.091659 0.039309 0.148 Uiso 1 1 calc R U . . .
C25 C -0.1184(7) 0.2068(5) -0.0048(3) 0.116(4) Uani 1 1 d D U . . .
H25A H -0.099253 0.258366 -0.003843 0.174 Uiso 1 1 calc R U . . .
H25B H -0.067681 0.191030 -0.027209 0.174 Uiso 1 1 calc R U . . .
H25C H -0.188653 0.183892 -0.025533 0.174 Uiso 1 1 calc R U . . .
O11 O 0.2581(4) 0.2441(3) 0.1390(2) 0.0524(15) Uani 1 1 d D U . . .
O12 O 0.2589(4) 0.3480(3) 0.1079(2) 0.0642(17) Uani 1 1 d D U . . .
C26 C 0.3021(6) 0.3029(5) 0.1186(4) 0.057(2) Uani 1 1 d D U . . .
C27 C 0.4131(12) 0.3175(11) 0.0959(10) 0.098(5) Uani 0.349(17) 1 d D U P D 1
C28 C 0.488(2) 0.348(2) 0.1528(13) 0.138(9) Uani 0.349(17) 1 d D U P D 1
H28A H 0.478936 0.392121 0.170065 0.208 Uiso 0.349(17) 1 calc R U P D 1
H28B H 0.472407 0.313802 0.183498 0.208 Uiso 0.349(17) 1 calc R U P D 1
H28C H 0.560046 0.357750 0.141613 0.208 Uiso 0.349(17) 1 calc R U P D 1
C29 C 0.426(2) 0.3721(18) 0.0492(14) 0.111(8) Uani 0.349(17) 1 d D U P D 1
H29A H 0.376991 0.350905 0.012992 0.167 Uiso 0.349(17) 1 calc R U P D 1
H29B H 0.411746 0.413540 0.068234 0.167 Uiso 0.349(17) 1 calc R U P D 1
H29C H 0.498126 0.386789 0.036579 0.167 Uiso 0.349(17) 1 calc R U P D 1
C30 C 0.426(2) 0.2490(13) 0.0688(19) 0.113(8) Uani 0.349(17) 1 d D U P D 1
H30A H 0.377826 0.229538 0.032011 0.170 Uiso 0.349(17) 1 calc R U P D 1
H30B H 0.498504 0.258696 0.057536 0.170 Uiso 0.349(17) 1 calc R U P D 1
H30C H 0.410864 0.214748 0.099421 0.170 Uiso 0.349(17) 1 calc R U P D 1
O13 O 0.1381(4) 0.4205(3) 0.0705(2) 0.0673(17) Uani 1 1 d D U . . .
O14 O 0.1974(4) 0.5341(3) 0.1047(2) 0.0527(15) Uani 1 1 d D U . . .
C31 C 0.1736(6) 0.4839(4) 0.0622(3) 0.049(2) Uani 1 1 d D U . . .
C32 C 0.1948(8) 0.5030(5) -0.0036(3) 0.090(3) Uani 1 1 d D U . . .
C33 C 0.2955(9) 0.4891(6) -0.0170(5) 0.179(6) Uani 1 1 d D U . . .
H33A H 0.286079 0.439161 -0.013315 0.268 Uiso 1 1 calc R U . . .
H33B H 0.313227 0.500038 -0.058864 0.268 Uiso 1 1 calc R U . . .
H33C H 0.352413 0.519205 0.012685 0.268 Uiso 1 1 calc R U . . .
C34 C 0.1051(9) 0.4520(5) -0.0470(4) 0.183(6) Uani 1 1 d D U . . .
H34A H 0.099333 0.403068 -0.041387 0.274 Uiso 1 1 calc R U . . .
H34B H 0.039292 0.459542 -0.037570 0.274 Uiso 1 1 calc R U . . .
H34C H 0.119200 0.460860 -0.089730 0.274 Uiso 1 1 calc R U . . .
C35 C 0.2091(9) 0.5793(5) -0.0091(4) 0.156(5) Uani 1 1 d D U . . .
H35A H 0.144002 0.588167 -0.000498 0.234 Uiso 1 1 calc R U . . .
H35B H 0.265985 0.609367 0.020504 0.234 Uiso 1 1 calc R U . . .
H35C H 0.226800 0.590201 -0.051045 0.234 Uiso 1 1 calc R U . . .
O15 O 0.0219(3) 0.3881(3) 0.1790(2) 0.0512(14) Uani 1 1 d D U . . .
O16 O 0.0792(4) 0.5036(3) 0.2128(2) 0.0470(14) Uani 1 1 d D U . . .
C36 C 0.0139(6) 0.4421(4) 0.2090(3) 0.0407(19) Uani 1 1 d D U . . .
C37 C -0.0875(5) 0.4319(5) 0.2425(3) 0.062(2) Uani 1 1 d D U . . .
C38 C -0.0629(7) 0.4820(5) 0.3005(4) 0.098(3) Uani 1 1 d D U . . .
H38A H -0.011315 0.471909 0.327615 0.146 Uiso 1 1 calc R U . . .
H38B H -0.034273 0.530918 0.290160 0.146 Uiso 1 1 calc R U . . .
H38C H -0.127210 0.475957 0.321691 0.146 Uiso 1 1 calc R U . . .
C39 C -0.1666(6) 0.4447(6) 0.1988(4) 0.150(5) Uani 1 1 d D U . . .
H39A H -0.180425 0.411051 0.161693 0.225 Uiso 1 1 calc R U . . .
H39B H -0.231978 0.438299 0.218934 0.225 Uiso 1 1 calc R U . . .
H39C H -0.139041 0.493260 0.187403 0.225 Uiso 1 1 calc R U . . .
C40 C -0.1290(6) 0.3570(4) 0.2614(4) 0.101(3) Uani 1 1 d D U . . .
H40A H -0.145915 0.322733 0.224464 0.151 Uiso 1 1 calc R U . . .
H40B H -0.075502 0.348762 0.288352 0.151 Uiso 1 1 calc R U . . .
H40C H -0.192346 0.351209 0.283398 0.151 Uiso 1 1 calc R U . . .
O17 O 0.2028(4) 0.6326(3) 0.1923(2) 0.0537(15) Uani 1 1 d D U . . .
O18 O 0.2454(4) 0.6920(3) 0.2848(2) 0.0713(17) Uani 1 1 d D U . . .
C41 C 0.1998(6) 0.6807(4) 0.2321(3) 0.054(2) Uani 1 1 d D U . . .
C42 C 0.1302(8) 0.7238(5) 0.2175(4) 0.079(3) Uani 1 1 d D U . . .
C43 C 0.1493(9) 0.7864(5) 0.2624(4) 0.160(5) Uani 1 1 d D U . . .
H43A H 0.147175 0.772118 0.304269 0.240 Uiso 1 1 calc R U . . .
H43B H 0.218283 0.821093 0.257590 0.240 Uiso 1 1 calc R U . . .
H43C H 0.094986 0.807740 0.255242 0.240 Uiso 1 1 calc R U . . .
C44 C 0.0145(8) 0.6744(6) 0.2263(6) 0.173(5) Uani 1 1 d D U . . .
H44A H 0.009141 0.663898 0.269314 0.259 Uiso 1 1 calc R U . . .
H44B H -0.034833 0.698600 0.215821 0.259 Uiso 1 1 calc R U . . .
H44C H -0.002267 0.629988 0.199233 0.259 Uiso 1 1 calc R U . . .
C45 C 0.1309(9) 0.7364(6) 0.1526(4) 0.137(5) Uani 1 1 d D U . . .
H45A H 0.117538 0.691572 0.126757 0.206 Uiso 1 1 calc R U . . .
H45B H 0.076130 0.756464 0.142518 0.206 Uiso 1 1 calc R U . . .
H45C H 0.199428 0.769817 0.144866 0.206 Uiso 1 1 calc R U . . .
O19 O 0.3737(4) 0.5825(3) 0.1777(2) 0.0566(15) Uani 1 1 d D U . . .
O20 O 0.4351(4) 0.6711(3) 0.2537(2) 0.0776(18) Uani 1 1 d D U . . .
C46 C 0.4460(6) 0.6353(4) 0.2050(4) 0.063(2) Uani 1 1 d D U . . .
C47 C 0.5520(9) 0.6662(8) 0.1779(6) 0.074(4) Uani 0.551(10) 1 d D U P E 1
C48 C 0.6139(13) 0.6249(9) 0.2082(9) 0.093(5) Uani 0.551(10) 1 d D U P E 1
H48A H 0.619752 0.636329 0.253005 0.140 Uiso 0.551(10) 1 calc R U P E 1
H48B H 0.577458 0.573914 0.197813 0.140 Uiso 0.551(10) 1 calc R U P E 1
H48C H 0.684207 0.637945 0.193075 0.140 Uiso 0.551(10) 1 calc R U P E 1
C49 C 0.6002(11) 0.7461(7) 0.1983(9) 0.092(5) Uani 0.551(10) 1 d D U P E 1
H49A H 0.607213 0.753933 0.243486 0.138 Uiso 0.551(10) 1 calc R U P E 1
H49B H 0.669539 0.764668 0.182413 0.138 Uiso 0.551(10) 1 calc R U P E 1
H49C H 0.554649 0.770536 0.182211 0.138 Uiso 0.551(10) 1 calc R U P E 1
C50 C 0.5398(12) 0.6516(12) 0.1094(6) 0.098(6) Uani 0.551(10) 1 d D U P E 1
H50A H 0.499826 0.679173 0.092269 0.147 Uiso 0.551(10) 1 calc R U P E 1
H50B H 0.609203 0.664933 0.093075 0.147 Uiso 0.551(10) 1 calc R U P E 1
H50C H 0.502454 0.600902 0.097813 0.147 Uiso 0.551(10) 1 calc R U P E 1
O21 O 0.4134(5) 0.7529(3) 0.3557(3) 0.063(2) Uani 0.788(4) 1 d D U P A 1
O22 O 0.5296(6) 0.7614(3) 0.4331(4) 0.036(2) Uani 0.788(4) 1 d D U P A 1
C51 C 0.4910(7) 0.7882(5) 0.3932(4) 0.037(2) Uani 0.788(4) 1 d D U P A 1
C52 C 0.5335(7) 0.8680(5) 0.3918(4) 0.049(2) Uani 0.788(4) 1 d D U P A 1
C53 C 0.5094(7) 0.9032(5) 0.4513(4) 0.056(3) Uani 0.788(4) 1 d D U P A 1
H53A H 0.536421 0.954811 0.451039 0.084 Uiso 0.788(4) 1 calc R U P A 1
H53B H 0.433365 0.887460 0.454427 0.084 Uiso 0.788(4) 1 calc R U P A 1
H53C H 0.542914 0.889851 0.486661 0.084 Uiso 0.788(4) 1 calc R U P A 1
C54 C 0.6505(7) 0.8895(5) 0.3834(4) 0.069(3) Uani 0.788(4) 1 d D U P A 1
H54A H 0.679665 0.940940 0.382384 0.104 Uiso 0.788(4) 1 calc R U P A 1
H54B H 0.685643 0.875800 0.417917 0.104 Uiso 0.788(4) 1 calc R U P A 1
H54C H 0.661590 0.865515 0.344655 0.104 Uiso 0.788(4) 1 calc R U P A 1
C55 C 0.4780(8) 0.8879(5) 0.3372(4) 0.077(3) Uani 0.788(4) 1 d D U P A 1
H55A H 0.505138 0.939378 0.336027 0.115 Uiso 0.788(4) 1 calc R U P A 1
H55B H 0.490961 0.864338 0.298715 0.115 Uiso 0.788(4) 1 calc R U P A 1
H55C H 0.402443 0.872625 0.341971 0.115 Uiso 0.788(4) 1 calc R U P A 1
O23 O 0.2568(3) 0.6348(3) 0.3912(2) 0.0529(15) Uani 1 1 d D U . . .
O24 O 0.3637(3) 0.6505(2) 0.47635(19) 0.0333(12) Uani 1 1 d D U . . .
C56 C 0.2767(5) 0.6436(4) 0.4480(3) 0.0362(19) Uani 1 1 d D U . . .
C57 C 0.1892(5) 0.6502(4) 0.4877(3) 0.049(2) Uani 1 1 d D U . . .
C58 C 0.2013(7) 0.6283(6) 0.5509(3) 0.125(4) Uani 1 1 d D U . . .
H58A H 0.270159 0.657171 0.570821 0.187 Uiso 1 1 calc R U . . .
H58B H 0.146205 0.635226 0.575732 0.187 Uiso 1 1 calc R U . . .
H58C H 0.195319 0.578155 0.547480 0.187 Uiso 1 1 calc R U . . .
C59 C 0.2003(6) 0.7286(4) 0.4905(4) 0.090(3) Uani 1 1 d D U . . .
H59A H 0.192040 0.741207 0.448636 0.135 Uiso 1 1 calc R U . . .
H59B H 0.146081 0.737281 0.515076 0.135 Uiso 1 1 calc R U . . .
H59C H 0.269698 0.757584 0.509545 0.135 Uiso 1 1 calc R U . . .
C60 C 0.0829(5) 0.6061(4) 0.4560(4) 0.074(3) Uani 1 1 d D U . . .
H60A H 0.076153 0.620958 0.414843 0.110 Uiso 1 1 calc R U . . .
H60B H 0.076542 0.555894 0.452186 0.110 Uiso 1 1 calc R U . . .
H60C H 0.027429 0.612964 0.480438 0.110 Uiso 1 1 calc R U . . .
O25 O 0.6462(3) 0.6744(2) 0.4199(2) 0.0383(13) Uani 1 1 d D U . . .
O26 O 0.7521(3) 0.7692(3) 0.4811(2) 0.0417(14) Uani 1 1 d D U . . .
C61 C 0.7341(5) 0.7219(4) 0.4368(3) 0.0355(19) Uani 1 1 d D U . . .
C62 C 0.8275(5) 0.7234(4) 0.3988(3) 0.049(2) Uani 1 1 d D U . . .
C63 C 0.8282(6) 0.7725(4) 0.3496(3) 0.078(3) Uani 1 1 d D U . . .
H63A H 0.762401 0.753699 0.323545 0.118 Uiso 1 1 calc R U . . .
H63B H 0.835496 0.819737 0.369352 0.118 Uiso 1 1 calc R U . . .
H63C H 0.887290 0.775861 0.324269 0.118 Uiso 1 1 calc R U . . .
C64 C 0.8142(6) 0.6487(4) 0.3700(4) 0.074(3) Uani 1 1 d D U . . .
H64A H 0.814043 0.618199 0.402782 0.110 Uiso 1 1 calc R U . . .
H64B H 0.747759 0.629509 0.344579 0.110 Uiso 1 1 calc R U . . .
H64C H 0.872398 0.650485 0.344326 0.110 Uiso 1 1 calc R U . . .
C65 C 0.9305(5) 0.7543(4) 0.4382(4) 0.072(3) Uani 1 1 d D U . . .
H65A H 0.931893 0.723385 0.470442 0.107 Uiso 1 1 calc R U . . .
H65B H 0.988917 0.757706 0.412326 0.107 Uiso 1 1 calc R U . . .
H65C H 0.937123 0.801582 0.457409 0.107 Uiso 1 1 calc R U . . .
N1 N 0.4408(4) 0.4396(3) 0.4050(2) 0.0376(15) Uani 1 1 d . U . . .
H1AA H 0.463103 0.424216 0.439238 0.045 Uiso 0.498(8) 1 calc R U P F 1
H1AB H 0.449114 0.486110 0.414779 0.045 Uiso 0.498(8) 1 calc R U P F 1
H1BC H 0.470503 0.481325 0.429165 0.045 Uiso 0.502(8) 1 calc R U P F 2
H1BD H 0.438595 0.404483 0.429173 0.045 Uiso 0.502(8) 1 calc R U P F 2
C66 C 0.5171(5) 0.4368(4) 0.3561(3) 0.0396(19) Uani 1 1 d . U . . .
C67 C 0.6253(5) 0.4657(4) 0.3907(4) 0.075(3) Uani 1 1 d . U . . .
H67A H 0.639317 0.515089 0.407256 0.112 Uiso 1 1 calc R U . . .
H67B H 0.627482 0.437224 0.424703 0.112 Uiso 1 1 calc R U . . .
H67C H 0.678593 0.463321 0.362462 0.112 Uiso 1 1 calc R U . . .
C68 C 0.4948(6) 0.3606(4) 0.3304(3) 0.059(2) Uani 1 1 d . U . . .
H68A H 0.500185 0.332430 0.364071 0.088 Uiso 1 1 calc R U . . .
H68B H 0.423904 0.341608 0.309910 0.088 Uiso 1 1 calc R U . . .
H68C H 0.545891 0.358348 0.300525 0.088 Uiso 1 1 calc R U . . .
C69 C 0.5102(6) 0.4836(4) 0.3065(3) 0.063(2) Uani 1 1 d . U . . .
H69A H 0.525169 0.532312 0.325280 0.094 Uiso 1 1 calc R U . . .
H69B H 0.561443 0.482794 0.276366 0.094 Uiso 1 1 calc R U . . .
H69C H 0.439456 0.466054 0.285752 0.094 Uiso 1 1 calc R U . . .
C70 C 0.3238(12) 0.4002(12) 0.3941(8) 0.056(4) Uani 0.498(8) 1 d D U P F 1
H70 H 0.310221 0.348987 0.380632 0.067 Uiso 0.498(8) 1 calc R U P F 1
C71 C 0.2809(11) 0.4325(11) 0.3466(7) 0.062(4) Uani 0.498(8) 1 d D U P F 1
H71A H 0.308651 0.423510 0.306686 0.075 Uiso 0.498(8) 1 calc R U P F 1
H71B H 0.303834 0.484407 0.357615 0.075 Uiso 0.498(8) 1 calc R U P F 1
C72 C 0.1610(11) 0.4023(11) 0.3401(8) 0.062(4) Uani 0.498(8) 1 d D U P F 1
H72A H 0.134608 0.429385 0.311587 0.074 Uiso 0.498(8) 1 calc R U P F 1
H72B H 0.138801 0.352428 0.321445 0.074 Uiso 0.498(8) 1 calc R U P F 1
C73 C 0.1123(13) 0.4047(11) 0.3997(8) 0.052(4) Uani 0.498(8) 1 d D U P F 1
H73A H 0.121518 0.454577 0.414135 0.062 Uiso 0.498(8) 1 calc R U P F 1
H73B H 0.036130 0.378181 0.393213 0.062 Uiso 0.498(8) 1 calc R U P F 1
C74 C 0.1591(10) 0.3740(10) 0.4474(7) 0.057(4) Uani 0.498(8) 1 d D U P F 1
H74A H 0.141077 0.322470 0.435686 0.068 Uiso 0.498(8) 1 calc R U P F 1
H74B H 0.128814 0.380373 0.487088 0.068 Uiso 0.498(8) 1 calc R U P F 1
C75 C 0.2770(10) 0.4082(10) 0.4557(7) 0.051(4) Uani 0.498(8) 1 d D U P F 1
H75A H 0.305915 0.385247 0.486872 0.062 Uiso 0.498(8) 1 calc R U P F 1
H75B H 0.295584 0.459081 0.470528 0.062 Uiso 0.498(8) 1 calc R U P F 1
C70A C 0.3255(11) 0.4332(10) 0.3880(8) 0.054(4) Uani 0.502(8) 1 d D U P F 2
H70A H 0.328583 0.474038 0.364159 0.065 Uiso 0.502(8) 1 calc R U P F 2
C71A C 0.2617(11) 0.3699(10) 0.3496(7) 0.066(4) Uani 0.502(8) 1 d D U P F 2
H71C H 0.266574 0.327768 0.368130 0.079 Uiso 0.502(8) 1 calc R U P F 2
H71D H 0.289970 0.369948 0.308498 0.079 Uiso 0.502(8) 1 calc R U P F 2
C72A C 0.1468(11) 0.3640(11) 0.3416(8) 0.068(5) Uani 0.502(8) 1 d D U P F 2
H72C H 0.140214 0.401186 0.316292 0.081 Uiso 0.502(8) 1 calc R U P F 2
H72D H 0.105879 0.317316 0.319281 0.081 Uiso 0.502(8) 1 calc R U P F 2
C73A C 0.1020(12) 0.3722(10) 0.4030(8) 0.056(5) Uani 0.502(8) 1 d D U P F 2
H73C H 0.028976 0.371457 0.396296 0.067 Uiso 0.502(8) 1 calc R U P F 2
H73D H 0.101341 0.332258 0.426829 0.067 Uiso 0.502(8) 1 calc R U P F 2
C74A C 0.1673(10) 0.4403(8) 0.4380(7) 0.054(4) Uani 0.502(8) 1 d D U P F 2
H74C H 0.138485 0.444927 0.478490 0.065 Uiso 0.502(8) 1 calc R U P F 2
H74D H 0.162879 0.479870 0.415247 0.065 Uiso 0.502(8) 1 calc R U P F 2
C75A C 0.2809(10) 0.4466(10) 0.4484(7) 0.057(4) Uani 0.502(8) 1 d D U P F 2
H75C H 0.287010 0.411834 0.476605 0.068 Uiso 0.502(8) 1 calc R U P F 2
H75D H 0.321726 0.494670 0.468162 0.068 Uiso 0.502(8) 1 calc R U P F 2
C80 C 0.1823(6) 0.1705(6) -0.0215(3) 0.160(6) Uani 1 1 d G U . . .
H80 H 0.195556 0.164792 0.020476 0.192 Uiso 1 1 calc R U . . .
C79 C 0.1550(6) 0.2282(5) -0.0366(4) 0.140(5) Uani 1 1 d G U . . .
H79 H 0.149695 0.262038 -0.004857 0.168 Uiso 1 1 calc R U . . .
C78 C 0.1356(6) 0.2365(4) -0.0980(5) 0.146(4) Uani 1 1 d G U . . .
H78 H 0.117005 0.276027 -0.108258 0.176 Uiso 1 1 calc R U . . .
C77 C 0.1434(6) 0.1871(6) -0.1443(3) 0.140(5) Uani 1 1 d G U . . .
H77 H 0.130176 0.192769 -0.186327 0.168 Uiso 1 1 calc R U . . .
C76 C 0.1707(6) 0.1293(5) -0.1293(5) 0.162(6) Uani 1 1 d G U . . .
C81 C 0.1901(6) 0.1210(4) -0.0679(6) 0.173(5) Uani 1 1 d G U . . .
H81 H 0.208728 0.081532 -0.057595 0.207 Uiso 1 1 calc R U . . .
C82 C 0.1712(14) 0.0847(8) -0.1844(8) 0.310(11) Uani 1 1 d . U . . .
H82A H 0.154198 0.105781 -0.220551 0.466 Uiso 1 1 calc R U . . .
H82B H 0.240825 0.080406 -0.187085 0.466 Uiso 1 1 calc R U . . .
H82C H 0.118876 0.037647 -0.183129 0.466 Uiso 1 1 calc R U . . .
C2A C 0.1705(14) -0.0208(7) 0.4260(8) 0.061(4) Uani 0.411(9) 1 d D U P B 2
C3A C 0.0751(14) -0.0282(10) 0.4635(9) 0.070(6) Uani 0.411(9) 1 d D U P B 2
H3AA H 0.023032 -0.014703 0.439738 0.104 Uiso 0.411(9) 1 calc R U P B 2
H3AB H 0.044142 -0.077526 0.472401 0.104 Uiso 0.411(9) 1 calc R U P B 2
H3AC H 0.097035 0.002828 0.502271 0.104 Uiso 0.411(9) 1 calc R U P B 2
C4A C 0.1339(19) -0.0723(12) 0.3676(9) 0.085(7) Uani 0.411(9) 1 d D U P B 2
H4AA H 0.085678 -0.057545 0.341685 0.127 Uiso 0.411(9) 1 calc R U P B 2
H4AB H 0.194722 -0.072220 0.344811 0.127 Uiso 0.411(9) 1 calc R U P B 2
H4AC H 0.097898 -0.120107 0.378678 0.127 Uiso 0.411(9) 1 calc R U P B 2
C5A C 0.2454(15) -0.0428(11) 0.4667(10) 0.087(6) Uani 0.411(9) 1 d D U P B 2
H5AA H 0.268367 -0.009410 0.504083 0.130 Uiso 0.411(9) 1 calc R U P B 2
H5AB H 0.209664 -0.090590 0.478073 0.130 Uiso 0.411(9) 1 calc R U P B 2
H5AC H 0.306488 -0.042704 0.444205 0.130 Uiso 0.411(9) 1 calc R U P B 2
C12A C 0.1882(12) 0.0159(6) 0.1407(6) 0.073(3) Uani 0.64(2) 1 d D U P C 2
C13A C 0.2856(11) 0.0468(10) 0.1054(8) 0.092(5) Uani 0.64(2) 1 d D U P C 2
H13D H 0.278092 0.085572 0.083314 0.138 Uiso 0.64(2) 1 calc R U P C 2
H13E H 0.347912 0.065030 0.134462 0.138 Uiso 0.64(2) 1 calc R U P C 2
H13F H 0.293175 0.009723 0.075698 0.138 Uiso 0.64(2) 1 calc R U P C 2
C14A C 0.0911(14) -0.0109(11) 0.0950(9) 0.103(6) Uani 0.64(2) 1 d D U P C 2
H14D H 0.084284 0.028644 0.073918 0.154 Uiso 0.64(2) 1 calc R U P C 2
H14E H 0.098337 -0.047444 0.064585 0.154 Uiso 0.64(2) 1 calc R U P C 2
H14F H 0.028554 -0.031080 0.117293 0.154 Uiso 0.64(2) 1 calc R U P C 2
C15A C 0.202(2) -0.0439(9) 0.1744(7) 0.102(6) Uani 0.64(2) 1 d D U P C 2
H15D H 0.204160 -0.082267 0.144333 0.153 Uiso 0.64(2) 1 calc R U P C 2
H15E H 0.266979 -0.026156 0.200956 0.153 Uiso 0.64(2) 1 calc R U P C 2
H15F H 0.142285 -0.061889 0.199690 0.153 Uiso 0.64(2) 1 calc R U P C 2
C27A C 0.4198(9) 0.3199(8) 0.1057(6) 0.088(4) Uani 0.651(17) 1 d D U P D 2
C28A C 0.4769(13) 0.3919(9) 0.1418(8) 0.113(6) Uani 0.651(17) 1 d D U P D 2
H28D H 0.469079 0.388223 0.185952 0.169 Uiso 0.651(17) 1 calc R U P D 2
H28E H 0.551523 0.406905 0.134312 0.169 Uiso 0.651(17) 1 calc R U P D 2
H28F H 0.446895 0.426888 0.128418 0.169 Uiso 0.651(17) 1 calc R U P D 2
C29A C 0.4318(12) 0.3254(11) 0.0371(5) 0.100(5) Uani 0.651(17) 1 d D U P D 2
H29D H 0.406850 0.363029 0.024366 0.150 Uiso 0.651(17) 1 calc R U P D 2
H29E H 0.505877 0.336724 0.029110 0.150 Uiso 0.651(17) 1 calc R U P D 2
H29F H 0.390512 0.280193 0.013742 0.150 Uiso 0.651(17) 1 calc R U P D 2
C30A C 0.4588(13) 0.2614(10) 0.1249(12) 0.127(6) Uani 0.651(17) 1 d D U P D 2
H30D H 0.451262 0.257431 0.169048 0.190 Uiso 0.651(17) 1 calc R U P D 2
H30E H 0.417424 0.216220 0.101369 0.190 Uiso 0.651(17) 1 calc R U P D 2
H30F H 0.532788 0.272750 0.116737 0.190 Uiso 0.651(17) 1 calc R U P D 2
C47A C 0.5506(11) 0.6490(10) 0.1739(8) 0.080(5) Uani 0.449(10) 1 d D U P E 2
C48A C 0.6442(16) 0.6716(14) 0.2225(10) 0.114(7) Uani 0.449(10) 1 d D U P E 2
H48D H 0.643398 0.630975 0.244579 0.171 Uiso 0.449(10) 1 calc R U P E 2
H48E H 0.709630 0.688287 0.202064 0.171 Uiso 0.449(10) 1 calc R U P E 2
H48F H 0.639114 0.709840 0.251763 0.171 Uiso 0.449(10) 1 calc R U P E 2
C49A C 0.5519(17) 0.7119(11) 0.1397(10) 0.095(6) Uani 0.449(10) 1 d D U P E 2
H49D H 0.548916 0.750652 0.169197 0.142 Uiso 0.449(10) 1 calc R U P E 2
H49E H 0.616545 0.727776 0.118390 0.142 Uiso 0.449(10) 1 calc R U P E 2
H49F H 0.491187 0.697887 0.109536 0.142 Uiso 0.449(10) 1 calc R U P E 2
C50A C 0.5553(14) 0.5888(10) 0.1282(9) 0.091(6) Uani 0.449(10) 1 d D U P E 2
H50D H 0.554486 0.548158 0.150347 0.136 Uiso 0.449(10) 1 calc R U P E 2
H50E H 0.494578 0.574719 0.098042 0.136 Uiso 0.449(10) 1 calc R U P E 2
H50F H 0.619936 0.604608 0.106896 0.136 Uiso 0.449(10) 1 calc R U P E 2
C89 C 0.596(3) 0.2216(15) -0.040(2) 0.273(17) Uani 0.428(13) 1 d D U P G -1
H89A H 0.608796 0.246146 -0.077580 0.410 Uiso 0.428(13) 1 calc R U P G -1
H89B H 0.549930 0.239348 -0.015198 0.410 Uiso 0.428(13) 1 calc R U P G -1
H89C H 0.662812 0.230365 -0.016443 0.410 Uiso 0.428(13) 1 calc R U P G -1
C83 C 0.5427(15) 0.1405(12) -0.0587(14) 0.248(12) Uani 0.428(13) 1 d DG U P G
-1
C84 C 0.5165(18) 0.0941(17) -0.0136(13) 0.262(13) Uani 0.428(13) 1 d DG U P G
-1
H84 H 0.531006 0.111784 0.028777 0.314 Uiso 0.428(13) 1 calc R U P G -1
C85 C 0.4692(18) 0.0217(16) -0.0305(19) 0.278(14) Uani 0.428(13) 1 d G U P G -1
H85 H 0.451312 -0.010003 0.000356 0.334 Uiso 0.428(13) 1 calc R U P G -1
C86 C 0.4480(16) -0.0042(12) -0.092(2) 0.287(15) Uani 0.428(13) 1 d G U P G -1
H86 H 0.415683 -0.053646 -0.103986 0.344 Uiso 0.428(13) 1 calc R U P G -1
C87 C 0.474(2) 0.0422(18) -0.1375(16) 0.264(13) Uani 0.428(13) 1 d G U P G -1
H87 H 0.459747 0.024498 -0.179908 0.317 Uiso 0.428(13) 1 calc R U P G -1
C88 C 0.522(2) 0.1146(16) -0.1207(13) 0.250(12) Uani 0.428(13) 1 d DG U P G -1
H88 H 0.539441 0.146285 -0.151488 0.300 Uiso 0.428(13) 1 calc R U P G -1
O22A O 0.6127(14) 0.8416(10) 0.4702(8) 0.035(5) Uani 0.212(4) 1 d D U P A 2
O21A O 0.497(3) 0.7483(12) 0.4155(15) 0.039(4) Uani 0.212(4) 1 d D U P A 2
C51A C 0.549(2) 0.8136(12) 0.4246(11) 0.045(4) Uani 0.212(4) 1 d D U P A 2
C52A C 0.5243(19) 0.8588(12) 0.3772(10) 0.056(4) Uani 0.212(4) 1 d D U P A 2
C53A C 0.593(3) 0.9354(12) 0.3920(15) 0.079(7) Uani 0.212(4) 1 d D U P A 2
H53D H 0.581420 0.952820 0.433406 0.119 Uiso 0.212(4) 1 calc R U P A 2
H53E H 0.667036 0.939024 0.390536 0.119 Uiso 0.212(4) 1 calc R U P A 2
H53F H 0.576168 0.963971 0.361771 0.119 Uiso 0.212(4) 1 calc R U P A 2
C54A C 0.4097(19) 0.8543(18) 0.3803(16) 0.073(7) Uani 0.212(4) 1 d D U P A 2
H54D H 0.363958 0.804904 0.370767 0.109 Uiso 0.212(4) 1 calc R U P A 2
H54E H 0.398930 0.871951 0.421875 0.109 Uiso 0.212(4) 1 calc R U P A 2
H54F H 0.392822 0.883289 0.350312 0.109 Uiso 0.212(4) 1 calc R U P A 2
C55A C 0.541(3) 0.8306(17) 0.3134(11) 0.073(7) Uani 0.212(4) 1 d D U P A 2
H55D H 0.495940 0.780959 0.304487 0.109 Uiso 0.212(4) 1 calc R U P A 2
H55E H 0.523856 0.858745 0.282801 0.109 Uiso 0.212(4) 1 calc R U P A 2
H55F H 0.614724 0.833797 0.311566 0.109 Uiso 0.212(4) 1 calc R U P A 2
F9 F 0.519(2) 0.5848(15) 0.4883(12) 0.027(6) Uani 0.212(4) 1 d . U P A 2
C83A C 0.4679(16) 0.0631(12) -0.1096(13) 0.266(13) Uani 0.458(13) 1 d DG U P H
2
C84A C 0.5324(19) 0.0940(14) -0.1546(12) 0.235(12) Uani 0.458(13) 1 d DG U P H
2
H84A H 0.530040 0.067652 -0.193213 0.282 Uiso 0.458(13) 1 calc R U P H 2
C85A C 0.600(2) 0.1636(14) -0.1432(15) 0.261(14) Uani 0.458(13) 1 d G U P H 2
H85A H 0.644262 0.184776 -0.173915 0.313 Uiso 0.458(13) 1 calc R U P H 2
C86A C 0.6036(18) 0.2022(11) -0.0867(17) 0.246(13) Uani 0.458(13) 1 d G U P H 2
H86A H 0.649998 0.249753 -0.078850 0.295 Uiso 0.458(13) 1 calc R U P H 2
C87A C 0.539(2) 0.1712(16) -0.0417(13) 0.258(13) Uani 0.458(13) 1 d G U P H 2
H87A H 0.541514 0.197606 -0.003081 0.309 Uiso 0.458(13) 1 calc R U P H 2
C88A C 0.471(2) 0.1017(16) -0.0531(12) 0.255(13) Uani 0.458(13) 1 d DG U P H 2
H88A H 0.427290 0.080482 -0.022376 0.305 Uiso 0.458(13) 1 calc R U P H 2
C89A C 0.395(3) -0.0123(16) -0.1226(19) 0.36(2) Uani 0.458(13) 1 d D U P H 2
H89D H 0.355246 -0.026232 -0.086629 0.547 Uiso 0.458(13) 1 calc R U P H 2
H89E H 0.346389 -0.016185 -0.158365 0.547 Uiso 0.458(13) 1 calc R U P H 2
H89F H 0.435905 -0.043627 -0.131447 0.547 Uiso 0.458(13) 1 calc R U P H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 F1 1.986(4) . ?
Zn1 F2 1.968(4) . ?
Zn1 O1 2.012(5) . ?
Zn1 O3 2.041(4) . ?
Zn1 O26 1.984(4) 2_666 ?
Zn1 O22A 2.145(17) 2_666 ?
Cr1 F2 1.894(4) . ?
Cr1 F3 1.933(3) . ?
Cr1 O2 1.944(5) . ?
Cr1 O4 1.938(4) . ?
Cr1 O5 1.967(5) . ?
Cr1 O7 1.973(4) . ?
Cr2 F3 1.922(4) . ?
Cr2 F4 1.921(4) . ?
Cr2 O6 1.942(5) . ?
Cr2 O8 1.959(4) . ?
Cr2 O9 1.945(5) . ?
Cr2 O11 1.953(5) . ?
Cr3 F4 1.924(4) . ?
Cr3 F5 1.937(4) . ?
Cr3 O10 1.954(5) . ?
Cr3 O12 1.946(5) . ?
Cr3 O13 1.948(5) . ?
Cr3 O15 1.967(5) . ?
Cr4 F5 1.925(4) . ?
Cr4 F6 1.924(4) . ?
Cr4 O14 1.950(5) . ?
Cr4 O16 1.962(5) . ?
Cr4 O17 1.939(5) . ?
Cr4 O19 1.952(5) . ?
Cr5 F6 1.906(4) . ?
Cr5 F7 1.913(4) . ?
Cr5 O18 1.990(5) . ?
Cr5 O20 1.956(5) . ?
Cr5 O21 2.037(6) . ?
Cr5 O23 1.944(5) . ?
Cr6 F1 1.895(4) 2_666 ?
Cr6 F7 1.936(4) . ?
Cr6 F8 1.889(8) . ?
Cr6 O22 1.989(7) . ?
Cr6 O24 1.994(4) . ?
Cr6 O25 1.968(4) . ?
Cr6 O21A 1.98(2) . ?
Cr6 F9 1.88(3) . ?
O1 C1 1.247(7) . ?
O2 C1 1.273(7) . ?
C1 C2 1.541(11) . ?
C1 C2A 1.549(13) . ?
C2 C3 1.517(12) . ?
C2 C4 1.513(12) . ?
C2 C5 1.503(11) . ?
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 1.249(7) . ?
O4 C6 1.273(7) . ?
C6 C7 1.550(7) . ?
C7 C8 1.487(8) . ?
C7 C9 1.512(8) . ?
C7 C10 1.513(8) . ?
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 1.245(7) . ?
O6 C11 1.250(7) . ?
C11 C12 1.531(12) . ?
C11 C12A 1.525(11) . ?
C12 C13 1.513(14) . ?
C12 C14 1.533(14) . ?
C12 C15 1.511(14) . ?
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 1.246(6) . ?
O8 C16 1.244(7) . ?
C16 C17 1.532(8) . ?
C17 C18 1.479(8) . ?
C17 C19 1.494(8) . ?
C17 C20 1.515(8) . ?
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 1.229(7) . ?
O10 C21 1.251(7) . ?
C21 C22 1.531(8) . ?
C22 C23 1.534(8) . ?
C22 C24 1.499(8) . ?
C22 C25 1.521(8) . ?
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 1.262(8) . ?
O12 C26 1.264(7) . ?
C26 C27 1.547(13) . ?
C26 C27A 1.561(11) . ?
C27 C28 1.515(14) . ?
C27 C29 1.533(14) . ?
C27 C30 1.519(14) . ?
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 1.236(7) . ?
O14 C31 1.258(7) . ?
C31 C32 1.532(8) . ?
C32 C33 1.517(10) . ?
C32 C34 1.528(9) . ?
C32 C35 1.497(9) . ?
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 1.260(7) . ?
O16 C36 1.252(7) . ?
C36 C37 1.546(8) . ?
C37 C38 1.501(9) . ?
C37 C39 1.506(8) . ?
C37 C40 1.522(8) . ?
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 . ?
O17 C41 1.256(7) . ?
O18 C41 1.248(7) . ?
C41 C42 1.518(8) . ?
C42 C43 1.472(9) . ?
C42 C44 1.584(10) . ?
C42 C45 1.460(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O19 C46 1.264(8) . ?
O20 C46 1.274(8) . ?
C46 C47 1.532(11) . ?
C46 C47A 1.550(13) . ?
C47 C48 1.530(12) . ?
C47 C49 1.537(12) . ?
C47 C50 1.489(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O21 C51 1.271(8) . ?
O22 C51 1.245(9) . ?
C51 C52 1.518(10) . ?
C52 C53 1.526(9) . ?
C52 C54 1.523(10) . ?
C52 C55 1.532(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O23 C56 1.243(7) . ?
O24 C56 1.268(6) . ?
C56 C57 1.532(7) . ?
C57 C58 1.504(8) . ?
C57 C59 1.528(8) . ?
C57 C60 1.518(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O25 C61 1.271(7) . ?
O26 C61 1.252(7) . ?
C61 C62 1.536(8) . ?
C62 C63 1.517(8) . ?
C62 C64 1.528(8) . ?
C62 C65 1.519(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
N1 H1AA 0.9100 . ?
N1 H1AB 0.9100 . ?
N1 H1BC 0.9100 . ?
N1 H1BD 0.9100 . ?
N1 C66 1.528(7) . ?
N1 C70 1.517(17) . ?
N1 C70A 1.551(16) . ?
C66 C67 1.525(9) . ?
C66 C68 1.512(9) . ?
C66 C69 1.512(9) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.464(16) . ?
C70 C75 1.529(14) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.531(14) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.487(14) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.478(16) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.512(14) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C70A H70A 1.0000 . ?
C70A C71A 1.447(16) . ?
C70A C75A 1.514(14) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C71A C72A 1.524(14) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C72A C73A 1.515(13) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A C74A 1.484(16) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C74A C75A 1.509(14) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C80 H80 0.9500 . ?
C80 C79 1.3900 . ?
C80 C81 1.3900 . ?
C79 H79 0.9500 . ?
C79 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C76 1.3900 . ?
C76 C81 1.3900 . ?
C76 C82 1.439(13) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C2A C3A 1.532(13) . ?
C2A C4A 1.525(13) . ?
C2A C5A 1.518(14) . ?
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 . ?
C12A C13A 1.533(12) . ?
C12A C14A 1.530(12) . ?
C12A C15A 1.518(12) . ?
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 . ?
C27A C28A 1.527(12) . ?
C27A C29A 1.521(12) . ?
C27A C30A 1.523(12) . ?
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 . ?
C47A C48A 1.536(13) . ?
C47A C49A 1.519(13) . ?
C47A C50A 1.521(13) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 C83 1.557(19) . ?
C83 C84 1.3900 . ?
C83 C88 1.3900 . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C88 H88 0.9500 . ?
O22A C51A 1.250(13) . ?
O21A C51A 1.259(14) . ?
C51A C52A 1.532(13) . ?
C52A C53A 1.511(14) . ?
C52A C54A 1.531(15) . ?
C52A C55A 1.514(14) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C83A C84A 1.3900 . ?
C83A C88A 1.3900 . ?
C83A C89A 1.504(19) . ?
C84A H84A 0.9500 . ?
C84A C85A 1.3900 . ?
C85A H85A 0.9500 . ?
C85A C86A 1.3900 . ?
C86A H86A 0.9500 . ?
C86A C87A 1.3900 . ?
C87A H87A 0.9500 . ?
C87A C88A 1.3900 . ?
C88A H88A 0.9500 . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Zn1 O1 165.06(18) . . ?
F1 Zn1 O3 86.68(19) . . ?
F1 Zn1 O22A 98.8(5) . 2_666 ?
F2 Zn1 F1 99.80(16) . . ?
F2 Zn1 O1 94.99(18) . . ?
F2 Zn1 O3 96.85(17) . . ?
F2 Zn1 O26 97.82(16) . 2_666 ?
F2 Zn1 O22A 161.3(5) . 2_666 ?
O1 Zn1 O3 89.5(2) . . ?
O1 Zn1 O22A 66.3(5) . 2_666 ?
O3 Zn1 O22A 82.5(5) . 2_666 ?
O26 Zn1 F1 90.70(18) 2_666 . ?
O26 Zn1 O1 89.39(19) 2_666 . ?
O26 Zn1 O3 165.33(19) 2_666 . ?
O26 Zn1 O22A 83.7(5) 2_666 2_666 ?
F2 Cr1 F3 90.17(16) . . ?
F2 Cr1 O2 93.96(18) . . ?
F2 Cr1 O4 91.85(18) . . ?
F2 Cr1 O5 178.40(18) . . ?
F2 Cr1 O7 88.98(17) . . ?
F3 Cr1 O2 175.19(18) . . ?
F3 Cr1 O4 91.32(17) . . ?
F3 Cr1 O5 90.70(17) . . ?
F3 Cr1 O7 90.97(16) . . ?
O2 Cr1 O5 85.22(19) . . ?
O2 Cr1 O7 86.66(18) . . ?
O4 Cr1 O2 90.99(19) . . ?
O4 Cr1 O5 86.79(19) . . ?
O4 Cr1 O7 177.6(2) . . ?
O5 Cr1 O7 92.34(19) . . ?
F3 Cr2 O6 93.12(18) . . ?
F3 Cr2 O8 89.54(17) . . ?
F3 Cr2 O9 174.7(2) . . ?
F3 Cr2 O11 88.05(18) . . ?
F4 Cr2 F3 92.41(15) . . ?
F4 Cr2 O6 173.57(19) . . ?
F4 Cr2 O8 89.91(17) . . ?
F4 Cr2 O9 90.78(19) . . ?
F4 Cr2 O11 89.33(18) . . ?
O6 Cr2 O8 93.4(2) . . ?
O6 Cr2 O9 84.0(2) . . ?
O6 Cr2 O11 87.6(2) . . ?
O9 Cr2 O8 86.3(2) . . ?
O9 Cr2 O11 96.2(2) . . ?
O11 Cr2 O8 177.4(2) . . ?
F4 Cr3 F5 91.09(16) . . ?
F4 Cr3 O10 92.44(19) . . ?
F4 Cr3 O12 89.16(19) . . ?
F4 Cr3 O13 174.60(19) . . ?
F4 Cr3 O15 88.74(17) . . ?
F5 Cr3 O10 174.5(2) . . ?
F5 Cr3 O12 87.76(19) . . ?
F5 Cr3 O13 92.21(19) . . ?
F5 Cr3 O15 89.90(18) . . ?
O10 Cr3 O15 86.0(2) . . ?
O12 Cr3 O10 96.5(2) . . ?
O12 Cr3 O13 86.7(2) . . ?
O12 Cr3 O15 176.8(2) . . ?
O13 Cr3 O10 84.6(2) . . ?
O13 Cr3 O15 95.6(2) . . ?
F5 Cr4 O14 91.41(18) . . ?
F5 Cr4 O16 90.29(18) . . ?
F5 Cr4 O17 174.34(19) . . ?
F5 Cr4 O19 90.05(19) . . ?
F6 Cr4 F5 90.92(16) . . ?
F6 Cr4 O14 175.0(2) . . ?
F6 Cr4 O16 88.58(18) . . ?
F6 Cr4 O17 93.48(19) . . ?
F6 Cr4 O19 89.64(19) . . ?
O14 Cr4 O16 95.9(2) . . ?
O14 Cr4 O19 85.9(2) . . ?
O17 Cr4 O14 84.5(2) . . ?
O17 Cr4 O16 86.3(2) . . ?
O17 Cr4 O19 93.5(2) . . ?
O19 Cr4 O16 178.2(2) . . ?
F6 Cr5 F7 97.33(17) . . ?
F6 Cr5 O18 91.4(2) . . ?
F6 Cr5 O20 91.73(19) . . ?
F6 Cr5 O21 170.5(2) . . ?
F6 Cr5 O23 92.17(19) . . ?
F7 Cr5 O18 171.0(2) . . ?
F7 Cr5 O20 89.6(2) . . ?
F7 Cr5 O21 92.0(2) . . ?
F7 Cr5 O23 91.18(18) . . ?
O18 Cr5 O21 79.3(2) . . ?
O20 Cr5 O18 92.1(2) . . ?
O20 Cr5 O21 86.5(3) . . ?
O23 Cr5 O18 86.6(2) . . ?
O23 Cr5 O20 175.9(2) . . ?
O23 Cr5 O21 89.4(2) . . ?
F1 Cr6 F7 178.72(17) 2_666 . ?
F1 Cr6 O22 85.7(2) 2_666 . ?
F1 Cr6 O24 87.51(16) 2_666 . ?
F1 Cr6 O25 92.57(17) 2_666 . ?
F1 Cr6 O21A 99.8(8) 2_666 . ?
F7 Cr6 O22 95.0(2) . . ?
F7 Cr6 O24 91.39(16) . . ?
F7 Cr6 O25 88.54(17) . . ?
F7 Cr6 O21A 80.7(8) . . ?
F8 Cr6 F1 92.9(2) . 2_666 ?
F8 Cr6 F7 86.5(2) . . ?
F8 Cr6 O22 178.2(3) . . ?
F8 Cr6 O24 89.7(3) . . ?
F8 Cr6 O25 91.9(3) . . ?
O22 Cr6 O24 91.4(3) . . ?
O25 Cr6 O22 87.1(3) . . ?
O25 Cr6 O24 178.48(19) . . ?
O25 Cr6 O21A 93.6(12) . . ?
O21A Cr6 O24 84.9(12) . . ?
F9 Cr6 F7 105.9(8) . . ?
F9 Cr6 O24 94.3(10) . . ?
F9 Cr6 O25 87.2(10) . . ?
F9 Cr6 O21A 173.4(12) . . ?
Cr6 F1 Zn1 118.4(2) 2_666 . ?
Cr1 F2 Zn1 117.88(18) . . ?
Cr2 F3 Cr1 122.93(18) . . ?
Cr2 F4 Cr3 124.26(18) . . ?
Cr4 F5 Cr3 123.54(19) . . ?
Cr5 F6 Cr4 122.4(2) . . ?
Cr5 F7 Cr6 123.75(18) . . ?
C1 O1 Zn1 123.8(5) . . ?
C1 O2 Cr1 137.8(4) . . ?
O1 C1 O2 125.1(7) . . ?
O1 C1 C2 121.4(7) . . ?
O1 C1 C2A 115.7(9) . . ?
O2 C1 C2 113.3(7) . . ?
O2 C1 C2A 119.2(9) . . ?
C3 C2 C1 108.1(10) . . ?
C4 C2 C1 106.5(9) . . ?
C4 C2 C3 108.3(11) . . ?
C5 C2 C1 112.7(9) . . ?
C5 C2 C3 111.3(11) . . ?
C5 C2 C4 109.8(11) . . ?
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 Zn1 128.4(4) . . ?
C6 O4 Cr1 125.6(4) . . ?
O3 C6 O4 127.5(6) . . ?
O3 C6 C7 117.1(6) . . ?
O4 C6 C7 115.4(6) . . ?
C8 C7 C6 107.3(6) . . ?
C8 C7 C9 110.1(7) . . ?
C8 C7 C10 110.8(7) . . ?
C9 C7 C6 108.3(6) . . ?
C9 C7 C10 109.0(6) . . ?
C10 C7 C6 111.4(6) . . ?
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 Cr1 131.5(4) . . ?
C11 O6 Cr2 134.9(5) . . ?
O5 C11 O6 125.3(6) . . ?
O5 C11 C12 119.8(9) . . ?
O5 C11 C12A 117.2(8) . . ?
O6 C11 C12 114.5(9) . . ?
O6 C11 C12A 117.5(8) . . ?
C11 C12 C14 108.0(16) . . ?
C13 C12 C11 106.2(14) . . ?
C13 C12 C14 108.2(17) . . ?
C15 C12 C11 111.0(14) . . ?
C15 C12 C13 110.9(15) . . ?
C15 C12 C14 112.4(16) . . ?
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 Cr1 134.8(4) . . ?
C16 O8 Cr2 131.0(4) . . ?
O7 C16 C17 117.3(6) . . ?
O8 C16 O7 125.4(6) . . ?
O8 C16 C17 117.3(6) . . ?
C18 C17 C16 107.1(6) . . ?
C18 C17 C19 110.0(8) . . ?
C18 C17 C20 111.6(7) . . ?
C19 C17 C16 111.5(6) . . ?
C19 C17 C20 107.2(7) . . ?
C20 C17 C16 109.5(6) . . ?
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 Cr2 137.2(5) . . ?
C21 O10 Cr3 134.1(5) . . ?
O9 C21 O10 123.1(7) . . ?
O9 C21 C22 118.9(7) . . ?
O10 C21 C22 117.9(7) . . ?
C21 C22 C23 107.0(6) . . ?
C24 C22 C21 110.6(6) . . ?
C24 C22 C23 108.8(7) . . ?
C24 C22 C25 111.1(7) . . ?
C25 C22 C21 109.8(6) . . ?
C25 C22 C23 109.6(7) . . ?
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 Cr2 132.2(5) . . ?
C26 O12 Cr3 132.3(5) . . ?
O11 C26 O12 125.6(7) . . ?
O11 C26 C27 118.1(10) . . ?
O11 C26 C27A 116.1(9) . . ?
O12 C26 C27 115.7(10) . . ?
O12 C26 C27A 118.3(9) . . ?
C28 C27 C26 105.3(15) . . ?
C28 C27 C29 111.4(17) . . ?
C28 C27 C30 109.8(16) . . ?
C29 C27 C26 106.4(14) . . ?
C30 C27 C26 110.5(13) . . ?
C30 C27 C29 113.1(16) . . ?
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 Cr3 134.4(5) . . ?
C31 O14 Cr4 134.9(5) . . ?
O13 C31 O14 124.2(7) . . ?
O13 C31 C32 118.3(7) . . ?
O14 C31 C32 117.4(7) . . ?
C33 C32 C31 105.4(7) . . ?
C33 C32 C34 109.0(8) . . ?
C34 C32 C31 107.7(7) . . ?
C35 C32 C31 111.8(7) . . ?
C35 C32 C33 109.5(8) . . ?
C35 C32 C34 113.0(8) . . ?
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 Cr3 133.5(5) . . ?
C36 O16 Cr4 133.8(5) . . ?
O15 C36 C37 116.8(7) . . ?
O16 C36 O15 125.9(7) . . ?
O16 C36 C37 117.2(7) . . ?
C38 C37 C36 109.3(6) . . ?
C38 C37 C39 112.1(7) . . ?
C38 C37 C40 107.3(7) . . ?
C39 C37 C36 107.8(6) . . ?
C39 C37 C40 110.5(7) . . ?
C40 C37 C36 109.9(6) . . ?
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 . . ?
C41 O17 Cr4 135.6(5) . . ?
C41 O18 Cr5 130.6(5) . . ?
O17 C41 C42 118.5(7) . . ?
O18 C41 O17 123.5(7) . . ?
O18 C41 C42 117.8(7) . . ?
C41 C42 C44 105.5(7) . . ?
C43 C42 C41 112.6(7) . . ?
C43 C42 C44 104.9(8) . . ?
C45 C42 C41 111.1(7) . . ?
C45 C42 C43 116.1(8) . . ?
C45 C42 C44 105.6(8) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O19 Cr4 130.2(5) . . ?
C46 O20 Cr5 134.0(5) . . ?
O19 C46 O20 123.9(7) . . ?
O19 C46 C47 121.7(8) . . ?
O19 C46 C47A 111.8(9) . . ?
O20 C46 C47 114.1(8) . . ?
O20 C46 C47A 124.2(10) . . ?
C46 C47 C49 110.3(10) . . ?
C48 C47 C46 100.4(11) . . ?
C48 C47 C49 111.2(12) . . ?
C50 C47 C46 110.3(10) . . ?
C50 C47 C48 112.6(13) . . ?
C50 C47 C49 111.5(12) . . ?
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 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O21 Cr5 136.3(6) . . ?
C51 O22 Cr6 132.2(7) . . ?
O21 C51 C52 117.7(8) . . ?
O22 C51 O21 123.5(8) . . ?
O22 C51 C52 118.7(8) . . ?
C51 C52 C53 108.5(7) . . ?
C51 C52 C54 108.1(7) . . ?
C51 C52 C55 109.1(8) . . ?
C53 C52 C55 108.6(8) . . ?
C54 C52 C53 112.8(8) . . ?
C54 C52 C55 109.6(8) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 O23 Cr5 133.4(5) . . ?
C56 O24 Cr6 133.0(4) . . ?
O23 C56 O24 126.4(6) . . ?
O23 C56 C57 116.9(6) . . ?
O24 C56 C57 116.6(6) . . ?
C58 C57 C56 111.5(6) . . ?
C58 C57 C59 111.5(7) . . ?
C58 C57 C60 110.4(7) . . ?
C59 C57 C56 104.4(6) . . ?
C60 C57 C56 110.0(6) . . ?
C60 C57 C59 108.9(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 O25 Cr6 130.6(5) . . ?
C61 O26 Zn1 134.7(4) . 2_666 ?
O25 C61 C62 117.7(6) . . ?
O26 C61 O25 126.2(6) . . ?
O26 C61 C62 116.0(6) . . ?
C63 C62 C61 106.2(5) . . ?
C63 C62 C64 111.2(6) . . ?
C63 C62 C65 107.9(6) . . ?
C64 C62 C61 110.0(6) . . ?
C65 C62 C61 111.2(6) . . ?
C65 C62 C64 110.3(6) . . ?
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 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H1AA N1 H1AB 106.6 . . ?
H1BC N1 H1BD 106.6 . . ?
C66 N1 H1AA 106.8 . . ?
C66 N1 H1AB 106.8 . . ?
C66 N1 H1BC 106.8 . . ?
C66 N1 H1BD 106.8 . . ?
C66 N1 C70A 122.3(8) . . ?
C70 N1 H1AA 106.8 . . ?
C70 N1 H1AB 106.8 . . ?
C70 N1 C66 122.2(8) . . ?
C70A N1 H1BC 106.8 . . ?
C70A N1 H1BD 106.8 . . ?
C67 C66 N1 104.8(5) . . ?
C68 C66 N1 109.2(5) . . ?
C68 C66 C67 109.8(6) . . ?
C68 C66 C69 112.4(6) . . ?
C69 C66 N1 110.4(5) . . ?
C69 C66 C67 109.9(6) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N1 C70 H70 110.2 . . ?
N1 C70 C75 106.5(12) . . ?
C71 C70 N1 108.7(14) . . ?
C71 C70 H70 110.2 . . ?
C71 C70 C75 111.2(14) . . ?
C75 C70 H70 110.2 . . ?
C70 C71 H71A 109.4 . . ?
C70 C71 H71B 109.4 . . ?
C70 C71 C72 111.2(13) . . ?
H71A C71 H71B 108.0 . . ?
C72 C71 H71A 109.4 . . ?
C72 C71 H71B 109.4 . . ?
C71 C72 H72A 108.9 . . ?
C71 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
C73 C72 C71 113.4(13) . . ?
C73 C72 H72A 108.9 . . ?
C73 C72 H72B 108.9 . . ?
C72 C73 H73A 109.2 . . ?
C72 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C74 C73 C72 111.9(13) . . ?
C74 C73 H73A 109.2 . . ?
C74 C73 H73B 109.2 . . ?
C73 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
C73 C74 C75 111.9(13) . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C70 C75 H75A 109.8 . . ?
C70 C75 H75B 109.8 . . ?
C74 C75 C70 109.4(12) . . ?
C74 C75 H75A 109.8 . . ?
C74 C75 H75B 109.8 . . ?
H75A C75 H75B 108.2 . . ?
N1 C70A H70A 106.3 . . ?
C71A C70A N1 116.8(14) . . ?
C71A C70A H70A 106.3 . . ?
C71A C70A C75A 114.7(13) . . ?
C75A C70A N1 105.7(11) . . ?
C75A C70A H70A 106.3 . . ?
C70A C71A H71C 109.0 . . ?
C70A C71A H71D 109.0 . . ?
C70A C71A C72A 113.1(13) . . ?
H71C C71A H71D 107.8 . . ?
C72A C71A H71C 109.0 . . ?
C72A C71A H71D 109.0 . . ?
C71A C72A H72C 109.3 . . ?
C71A C72A H72D 109.3 . . ?
H72C C72A H72D 107.9 . . ?
C73A C72A C71A 111.7(12) . . ?
C73A C72A H72C 109.3 . . ?
C73A C72A H72D 109.3 . . ?
C72A C73A H73C 109.8 . . ?
C72A C73A H73D 109.8 . . ?
H73C C73A H73D 108.3 . . ?
C74A C73A C72A 109.3(13) . . ?
C74A C73A H73C 109.8 . . ?
C74A C73A H73D 109.8 . . ?
C73A C74A H74C 109.0 . . ?
C73A C74A H74D 109.0 . . ?
C73A C74A C75A 113.1(13) . . ?
H74C C74A H74D 107.8 . . ?
C75A C74A H74C 109.0 . . ?
C75A C74A H74D 109.0 . . ?
C70A C75A H75C 109.5 . . ?
C70A C75A H75D 109.5 . . ?
C74A C75A C70A 110.8(12) . . ?
C74A C75A H75C 109.5 . . ?
C74A C75A H75D 109.5 . . ?
H75C C75A H75D 108.1 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C76 C82 110.0(12) . . ?
C81 C76 C77 120.0 . . ?
C81 C76 C82 129.9(12) . . ?
C80 C81 H81 120.0 . . ?
C76 C81 C80 120.0 . . ?
C76 C81 H81 120.0 . . ?
C76 C82 H82A 109.5 . . ?
C76 C82 H82B 109.5 . . ?
C76 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C3A C2A C1 110.2(12) . . ?
C4A C2A C1 113.2(15) . . ?
C4A C2A C3A 107.8(13) . . ?
C5A C2A C1 110.1(14) . . ?
C5A C2A C3A 105.1(14) . . ?
C5A C2A C4A 110.2(14) . . ?
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 . . ?
C11 C12A C13A 105.6(10) . . ?
C11 C12A C14A 111.1(12) . . ?
C14A C12A C13A 109.1(12) . . ?
C15A C12A C11 111.2(10) . . ?
C15A C12A C13A 108.5(11) . . ?
C15A C12A C14A 111.1(11) . . ?
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 . . ?
C28A C27A C26 105.1(10) . . ?
C29A C27A C26 109.5(10) . . ?
C29A C27A C28A 109.6(11) . . ?
C29A C27A C30A 109.0(11) . . ?
C30A C27A C26 110.3(10) . . ?
C30A C27A C28A 113.3(12) . . ?
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 . . ?
C48A C47A C46 110.9(14) . . ?
C49A C47A C46 100.2(12) . . ?
C49A C47A C48A 109.4(14) . . ?
C49A C47A C50A 109.5(14) . . ?
C50A C47A C46 115.5(13) . . ?
C50A C47A C48A 110.8(14) . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C50A H50D 109.5 . . ?
C47A C50A H50E 109.5 . . ?
C47A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C83 C89 H89A 109.5 . . ?
C83 C89 H89B 109.5 . . ?
C83 C89 H89C 109.5 . . ?
C84 C83 C89 120.4(8) . . ?
C84 C83 C88 120.0 . . ?
C88 C83 C89 119.6(8) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C83 C88 H88 120.0 . . ?
C87 C88 C83 120.0 . . ?
C87 C88 H88 120.0 . . ?
C51A O21A Cr6 135.8(19) . . ?
O22A C51A O21A 123.9(18) . . ?
O22A C51A C52A 120.8(16) . . ?
O21A C51A C52A 115.2(17) . . ?
C53A C52A C51A 110.1(15) . . ?
C53A C52A C54A 108.6(17) . . ?
C53A C52A C55A 110.5(18) . . ?
C54A C52A C51A 108.5(16) . . ?
C55A C52A C51A 109.3(16) . . ?
C55A C52A C54A 109.8(17) . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C52A C54A H54D 109.5 . . ?
C52A C54A H54E 109.5 . . ?
C52A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C52A C55A H55D 109.5 . . ?
C52A C55A H55E 109.5 . . ?
C52A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C84A C83A C88A 120.0 . . ?
C84A C83A C89A 119.4(8) . . ?
C88A C83A C89A 120.6(8) . . ?
C83A C84A H84A 120.0 . . ?
C85A C84A C83A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C84A C85A C86A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C85A C86A C87A 120.0 . . ?
C87A C86A H86A 120.0 . . ?
C86A C87A H87A 120.0 . . ?
C88A C87A C86A 120.0 . . ?
C88A C87A H87A 120.0 . . ?
C83A C88A H88A 120.0 . . ?
C87A C88A C83A 120.0 . . ?
C87A C88A H88A 120.0 . . ?
C83A C89A H89D 109.5 . . ?
C83A C89A H89E 109.5 . . ?
C83A C89A H89F 109.5 . . ?
H89D C89A H89E 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 -8.9(10) . . . . ?
Zn1 O1 C1 C2 166.4(6) . . . . ?
Zn1 O1 C1 C2A 172.5(8) . . . . ?
Zn1 O3 C6 O4 0.3(13) . . . . ?
Zn1 O3 C6 C7 179.9(4) . . . . ?
Zn1 O26 C61 O25 0.5(12) 2_666 . . . ?
Zn1 O26 C61 C62 178.8(4) 2_666 . . . ?
Zn1 O22A C51A O21A 4(5) 2_666 . . . ?
Zn1 O22A C51A C52A -179.3(15) 2_666 . . . ?
Cr1 O2 C1 O1 -24.9(11) . . . . ?
Cr1 O2 C1 C2 159.5(6) . . . . ?
Cr1 O2 C1 C2A 153.6(9) . . . . ?
Cr1 O4 C6 O3 -37.3(12) . . . . ?
Cr1 O4 C6 C7 143.1(5) . . . . ?
Cr1 O5 C11 O6 6.6(12) . . . . ?
Cr1 O5 C11 C12 -165.8(11) . . . . ?
Cr1 O5 C11 C12A -176.3(7) . . . . ?
Cr1 O7 C16 O8 20.2(12) . . . . ?
Cr1 O7 C16 C17 -159.7(5) . . . . ?
Cr2 O6 C11 O5 20.0(13) . . . . ?
Cr2 O6 C11 C12 -167.2(10) . . . . ?
Cr2 O6 C11 C12A -157.1(8) . . . . ?
Cr2 O8 C16 O7 7.6(12) . . . . ?
Cr2 O8 C16 C17 -172.5(4) . . . . ?
Cr2 O9 C21 O10 16.1(13) . . . . ?
Cr2 O9 C21 C22 -161.3(5) . . . . ?
Cr2 O11 C26 O12 -28.3(13) . . . . ?
Cr2 O11 C26 C27 160.9(10) . . . . ?
Cr2 O11 C26 C27A 152.0(7) . . . . ?
Cr3 O10 C21 O9 -19.7(12) . . . . ?
Cr3 O10 C21 C22 157.8(5) . . . . ?
Cr3 O12 C26 O11 24.9(13) . . . . ?
Cr3 O12 C26 C27 -164.1(10) . . . . ?
Cr3 O12 C26 C27A -155.4(7) . . . . ?
Cr3 O13 C31 O14 -20.6(13) . . . . ?
Cr3 O13 C31 C32 156.6(6) . . . . ?
Cr3 O15 C36 O16 14.2(12) . . . . ?
Cr3 O15 C36 C37 -167.8(4) . . . . ?
Cr4 O14 C31 O13 18.2(13) . . . . ?
Cr4 O14 C31 C32 -159.0(6) . . . . ?
Cr4 O16 C36 O15 -15.5(12) . . . . ?
Cr4 O16 C36 C37 166.4(4) . . . . ?
Cr4 O17 C41 O18 24.5(13) . . . . ?
Cr4 O17 C41 C42 -150.4(6) . . . . ?
Cr4 O19 C46 O20 5.0(13) . . . . ?
Cr4 O19 C46 C47 -168.5(7) . . . . ?
Cr4 O19 C46 C47A -177.6(8) . . . . ?
Cr5 O18 C41 O17 6.4(13) . . . . ?
Cr5 O18 C41 C42 -178.7(6) . . . . ?
Cr5 O20 C46 O19 27.1(14) . . . . ?
Cr5 O20 C46 C47 -159.0(7) . . . . ?
Cr5 O20 C46 C47A -149.9(9) . . . . ?
Cr5 O21 C51 O22 -21.3(15) . . . . ?
Cr5 O21 C51 C52 163.1(6) . . . . ?
Cr5 O23 C56 O24 -17.0(12) . . . . ?
Cr5 O23 C56 C57 159.8(5) . . . . ?
Cr6 O22 C51 O21 9.2(16) . . . . ?
Cr6 O22 C51 C52 -175.3(7) . . . . ?
Cr6 O24 C56 O23 7.6(11) . . . . ?
Cr6 O24 C56 C57 -169.2(4) . . . . ?
Cr6 O25 C61 O26 7.1(11) . . . . ?
Cr6 O25 C61 C62 -171.2(4) . . . . ?
Cr6 O21A C51A O22A -16(7) . . . . ?
Cr6 O21A C51A C52A 167(3) . . . . ?
F3 Cr1 F2 Zn1 -146.3(2) . . . . ?
O1 C1 C2 C3 131.6(10) . . . . ?
O1 C1 C2 C4 -112.2(10) . . . . ?
O1 C1 C2 C5 8.2(14) . . . . ?
O1 C1 C2A C3A 56.8(16) . . . . ?
O1 C1 C2A C4A 177.5(12) . . . . ?
O1 C1 C2A C5A -58.6(16) . . . . ?
O2 Cr1 F2 Zn1 36.2(2) . . . . ?
O2 C1 C2 C3 -52.6(12) . . . . ?
O2 C1 C2 C4 63.6(11) . . . . ?
O2 C1 C2 C5 -176.0(10) . . . . ?
O2 C1 C2A C3A -121.9(13) . . . . ?
O2 C1 C2A C4A -1.1(18) . . . . ?
O2 C1 C2A C5A 122.7(13) . . . . ?
O3 C6 C7 C8 -108.8(8) . . . . ?
O3 C6 C7 C9 132.3(8) . . . . ?
O3 C6 C7 C10 12.5(10) . . . . ?
O4 Cr1 F2 Zn1 -54.9(2) . . . . ?
O4 C6 C7 C8 70.8(9) . . . . ?
O4 C6 C7 C9 -48.0(9) . . . . ?
O4 C6 C7 C10 -167.8(7) . . . . ?
O5 C11 C12 C13 -64(2) . . . . ?
O5 C11 C12 C14 -179.9(18) . . . . ?
O5 C11 C12 C15 57(2) . . . . ?
O5 C11 C12A C13A -89.5(12) . . . . ?
O5 C11 C12A C14A 152.4(11) . . . . ?
O5 C11 C12A C15A 28.1(16) . . . . ?
O6 C11 C12 C13 122.8(19) . . . . ?
O6 C11 C12 C14 7(2) . . . . ?
O6 C11 C12 C15 -117(2) . . . . ?
O6 C11 C12A C13A 87.9(13) . . . . ?
O6 C11 C12A C14A -30.2(16) . . . . ?
O6 C11 C12A C15A -154.6(13) . . . . ?
O7 Cr1 F2 Zn1 122.8(2) . . . . ?
O7 C16 C17 C18 103.3(8) . . . . ?
O7 C16 C17 C19 -17.1(10) . . . . ?
O7 C16 C17 C20 -135.5(7) . . . . ?
O8 C16 C17 C18 -76.6(9) . . . . ?
O8 C16 C17 C19 163.0(7) . . . . ?
O8 C16 C17 C20 44.6(9) . . . . ?
O9 C21 C22 C23 106.3(8) . . . . ?
O9 C21 C22 C24 -12.1(10) . . . . ?
O9 C21 C22 C25 -134.9(8) . . . . ?
O10 C21 C22 C23 -71.3(9) . . . . ?
O10 C21 C22 C24 170.4(7) . . . . ?
O10 C21 C22 C25 47.5(10) . . . . ?
O11 C26 C27 C28 -87(2) . . . . ?
O11 C26 C27 C29 155.0(17) . . . . ?
O11 C26 C27 C30 32(2) . . . . ?
O11 C26 C27A C28A -126.0(12) . . . . ?
O11 C26 C27A C29A 116.4(13) . . . . ?
O11 C26 C27A C30A -3.6(15) . . . . ?
O12 C26 C27 C28 102(2) . . . . ?
O12 C26 C27 C29 -17(2) . . . . ?
O12 C26 C27 C30 -139.8(19) . . . . ?
O12 C26 C27A C28A 54.3(15) . . . . ?
O12 C26 C27A C29A -63.3(15) . . . . ?
O12 C26 C27A C30A 176.7(12) . . . . ?
O13 C31 C32 C33 -76.6(10) . . . . ?
O13 C31 C32 C34 39.8(11) . . . . ?
O13 C31 C32 C35 164.5(8) . . . . ?
O14 C31 C32 C33 100.9(9) . . . . ?
O14 C31 C32 C34 -142.8(8) . . . . ?
O14 C31 C32 C35 -18.1(12) . . . . ?
O15 C36 C37 C38 147.7(7) . . . . ?
O15 C36 C37 C39 -90.2(9) . . . . ?
O15 C36 C37 C40 30.2(9) . . . . ?
O16 C36 C37 C38 -34.1(9) . . . . ?
O16 C36 C37 C39 88.0(9) . . . . ?
O16 C36 C37 C40 -151.5(7) . . . . ?
O17 C41 C42 C43 -169.1(8) . . . . ?
O17 C41 C42 C44 77.1(10) . . . . ?
O17 C41 C42 C45 -36.9(12) . . . . ?
O18 C41 C42 C43 15.7(12) . . . . ?
O18 C41 C42 C44 -98.1(9) . . . . ?
O18 C41 C42 C45 147.9(9) . . . . ?
O19 C46 C47 C48 -92.2(13) . . . . ?
O19 C46 C47 C49 150.5(11) . . . . ?
O19 C46 C47 C50 26.9(17) . . . . ?
O19 C46 C47A C48A -141.2(14) . . . . ?
O19 C46 C47A C49A 103.3(13) . . . . ?
O19 C46 C47A C50A -14.2(18) . . . . ?
O20 C46 C47 C48 93.8(13) . . . . ?
O20 C46 C47 C49 -23.6(15) . . . . ?
O20 C46 C47 C50 -147.2(12) . . . . ?
O20 C46 C47A C48A 36.1(19) . . . . ?
O20 C46 C47A C49A -79.3(16) . . . . ?
O20 C46 C47A C50A 163.2(13) . . . . ?
O21 C51 C52 C53 111.3(9) . . . . ?
O21 C51 C52 C54 -126.0(9) . . . . ?
O21 C51 C52 C55 -6.9(12) . . . . ?
O22 C51 C52 C53 -64.6(11) . . . . ?
O22 C51 C52 C54 58.1(11) . . . . ?
O22 C51 C52 C55 177.2(9) . . . . ?
O23 C56 C57 C58 154.6(8) . . . . ?
O23 C56 C57 C59 -84.9(8) . . . . ?
O23 C56 C57 C60 31.8(9) . . . . ?
O24 C56 C57 C58 -28.3(10) . . . . ?
O24 C56 C57 C59 92.2(7) . . . . ?
O24 C56 C57 C60 -151.1(6) . . . . ?
O25 C61 C62 C63 90.9(7) . . . . ?
O25 C61 C62 C64 -29.6(9) . . . . ?
O25 C61 C62 C65 -152.0(6) . . . . ?
O26 C61 C62 C63 -87.6(8) . . . . ?
O26 C61 C62 C64 152.0(7) . . . . ?
O26 C61 C62 C65 29.6(9) . . . . ?
N1 C70 C71 C72 -171.9(13) . . . . ?
N1 C70 C75 C74 176.5(13) . . . . ?
N1 C70A C71A C72A 173.2(13) . . . . ?
N1 C70A C75A C74A -178.9(13) . . . . ?
C66 N1 C70 C71 -67.3(19) . . . . ?
C66 N1 C70 C75 172.9(9) . . . . ?
C66 N1 C70A C71A 57(2) . . . . ?
C66 N1 C70A C75A -173.8(10) . . . . ?
C70 N1 C66 C67 -165.4(10) . . . . ?
C70 N1 C66 C68 -47.8(12) . . . . ?
C70 N1 C66 C69 76.3(11) . . . . ?
C70 C71 C72 C73 52(2) . . . . ?
C71 C70 C75 C74 58(2) . . . . ?
C71 C72 C73 C74 -51(2) . . . . ?
C72 C73 C74 C75 54(2) . . . . ?
C73 C74 C75 C70 -57(2) . . . . ?
C75 C70 C71 C72 -55(2) . . . . ?
C70A N1 C66 C67 164.3(10) . . . . ?
C70A N1 C66 C68 -78.1(11) . . . . ?
C70A N1 C66 C69 46.0(12) . . . . ?
C70A C71A C72A C73A -52(2) . . . . ?
C71A C70A C75A C74A -49(2) . . . . ?
C71A C72A C73A C74A 56(2) . . . . ?
C72A C73A C74A C75A -58(2) . . . . ?
C73A C74A C75A C70A 54(2) . . . . ?
C75A C70A C71A C72A 49(2) . . . . ?
C80 C79 C78 C77 0.0 . . . . ?
C79 C80 C81 C76 0.0 . . . . ?
C79 C78 C77 C76 0.0 . . . . ?
C78 C77 C76 C81 0.0 . . . . ?
C78 C77 C76 C82 178.5(10) . . . . ?
C77 C76 C81 C80 0.0 . . . . ?
C81 C80 C79 C78 0.0 . . . . ?
C82 C76 C81 C80 -178.2(12) . . . . ?
C89 C83 C84 C85 -179.9(3) . . . . ?
C89 C83 C88 C87 179.9(3) . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C83 C88 C87 0.0 . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C86 C87 C88 C83 0.0 . . . . ?
C88 C83 C84 C85 0.0 . . . . ?
O22A C51A C52A C53A 5(3) . . . . ?
O22A C51A C52A C54A -114(3) . . . . ?
O22A C51A C52A C55A 126(3) . . . . ?
O21A C51A C52A C53A -178(3) . . . . ?
O21A C51A C52A C54A 63(4) . . . . ?
O21A C51A C52A C55A -57(4) . . . . ?
C83A C84A C85A C86A 0.0 . . . . ?
C84A C83A C88A C87A 0.0 . . . . ?
C84A C85A C86A C87A 0.0 . . . . ?
C85A C86A C87A C88A 0.0 . . . . ?
C86A C87A C88A C83A 0.0 . . . . ?
C88A C83A C84A C85A 0.0 . . . . ?
C89A C83A C84A C85A -179.9(3) . . . . ?
C89A C83A C88A C87A 179.9(3) . . . . ?

_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 1.203
_oxdiff_exptl_absorpt_empirical_full_min 0.798
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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 0.77949 307 55325 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.22051 247 55325 nmt 0.9982 -0.0048 -0.0016 0.0131 1.0038 0.0070 -0.0007
-0.0129 0.9998

_twin_special_details            
;
Component 2 rotated by 0.8211° 
around [-0.65 -0.03 0.76] (reciprocal) or [-0.92 -0.19 0.34] (direct)
;
_vrf_PLAT242_arep767_twin1_hklf4 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C17 Check 
RESPONSE: Pivot atoms for the t-butyl moieties of the pivalate groups have 
a low Ueq compared to their neighbours as the neighbours are methyl groups
of the t-butyl moieties and have been modelled with large atomic 
displacement parameters, indicative of statistical disorder of these groups 
within the crystal.
;
_vrf_PLAT250_arep767_twin1_hklf4 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.6 Note  
RESPONSE: This appears to the disordered toluene solvent molecule and the 
subsequent similar neighbouring atomic displacement parameter and rigid 
bond restraints applied these atoms. Unfortunately, these atoms are 
modelled in a poorly defined region of the electron density map and as 
a result the restraints cause an alignment of the vibrational direction 
of the atomic displacement parameters. Due to the resultion of the dataset,
further modelling of this disordered toluene could not be applied.
;
_vrf_PLAT910_arep767_twin1_hklf4 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         27 Note  
RESPONSE: These reflections were masked by the beamstop region on the detector.
Further experiments were not performed to measure these missing reflections due
to the high completeness for the data already achieved.
;
_vrf_THETM01_arep767_twin1_hklf4 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals of the sample are very weakly diffracting. The data were 
truncated to the observavle limit of 0.95\%A.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s5316l
_database_code_depnum_ccdc_archive 'CCDC 2214204'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C4 H7 N2), 3(C7 H8), C90 H162 Cr8 F12 O36 Zn2, C2 H3 N'
_chemical_formula_sum            'C121 H203 Cr8 F12 N5 O36 Zn2'
_chemical_formula_weight         3078.61
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.4202(18)
_cell_length_b                   22.0090(8)
_cell_length_c                   29.4754(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.155(5)
_cell_angle_gamma                90
_cell_volume                     16280.6(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7349
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.2740
_cell_measurement_theta_min      2.6580
_shelx_estimated_absorpt_T_max   0.417
_shelx_estimated_absorpt_T_min   0.293
_exptl_absorpt_coefficient_mu    5.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -5 -11 0.0741
-8 -10 11 0.1497
16 1 2 0.1088
8 11 -9 0.1081
2 0 18 0.0699
10 -9 -11 0.1018
-10 9 11 0.1018

_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.204
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.9883 -5.0084 -11.0098 -0.3254 -0.3168 0.8635
-7.9885 -9.9979 10.9947 -0.0256 -0.9783 -0.1425
15.9713 1.0096 2.0047 -0.2591 0.5202 -0.8200
7.9898 10.9984 -8.9933 0.1307 0.9814 0.0713
2.0020 0.0077 18.0069 0.4445 -0.3348 -0.8070
9.9713 -8.9959 -11.0089 -0.9837 0.1392 -0.1050
-9.9713 8.9959 11.0089 0.9837 -0.1392 0.1050

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            69920
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.719
_diffrn_reflns_theta_min         2.670
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -3.00   1.00    1.00    --    0.00  50.00 -90.00   83
  2  ω     39.00  64.00   1.00    1.00    --    0.00  50.00 -90.00   25
  3  ω      0.00  38.00   1.00    1.00    --    0.00  50.00 -90.00   38
  4  ω     22.00  99.00   1.00    1.00    --   55.00  50.00 -60.00   77
  5  ω    111.00 143.00   1.00    1.00    --   55.00  50.00-120.00   32
  6  ω    -34.00 144.00   1.00    1.00    --   55.00  50.00 -90.00  178
  7  ω    -33.00  65.00   1.00    1.00    --   55.00  50.00  30.00   98
  8  ω     66.00 140.00   1.00    1.00    --   55.00  50.00-180.00   74
  9  ω    110.00 142.00   1.00    1.00    --   55.00  50.00  90.00   32
 10  ω    -21.00  67.00   1.00    1.00    --   55.00  50.00  90.00   88
 11  ω    112.00 137.00   1.00    1.00    --   55.00  50.00 -60.00   25
 12  ω    -33.00   5.00   1.00    1.00    --   55.00  50.00 -30.00   38
 13  ω     92.00 139.00   1.00    1.00    --   55.00  50.00-150.00   47
 14  ω     95.00 142.00   1.00    1.00    --   55.00  50.00 -30.00   47
 15  ω     81.00 142.00   1.00    1.00    --   55.00  50.00  30.00   61
 16  ω    -31.00  -6.00   1.00    1.00    --   55.00  50.00 -60.00   25
 17  ω     71.00 103.00   1.00    1.00    --   55.00  50.00  90.00   32
 18  ω     62.00  89.00   1.00    1.00    --   55.00  50.00-150.00   27
 19  ω    117.00 172.00   1.00    1.00    --  110.00  40.00 -30.00   55
 20  ω    140.00 184.00   1.00    1.00    --  110.00  40.00-120.00   44
 21  ω    119.00 166.00   1.00    1.00    --  110.00  40.00 -60.00   47
 22  ω    134.00 176.00   1.00    1.00    --  110.00  40.00 120.00   42
 23  ω     23.00 122.00   1.00    1.00    --  110.00  40.00 120.00   99
 24  ω    138.00 192.00   1.00    1.00    --  110.00  40.00 150.00   54
 25  ω    138.00 189.00   1.00    1.00    --  110.00  40.00  60.00   51
 26  ω     74.00 100.00   1.00    1.00    --  110.00  40.00 -60.00   26
 27  ω     22.00 196.00   1.00    1.00    --  110.00  40.00   0.00  174
 28  ω     50.00  76.00   1.00    1.00    --  110.00  40.00 -30.00   26
 29  ω     22.00 123.00   1.00    1.00    --  110.00  40.00  60.00  101
 30  ω     38.00  66.00   1.00    1.00    --  110.00  40.00  30.00   28
 31  ω     36.00  62.00   1.00    1.00    --  110.00  40.00 -60.00   26
 32  ω     22.00 197.00   1.00    1.00    --  110.00   0.00-180.00  175
 33  ω     94.00 184.00   1.00    1.00    --  110.00  40.00  90.00   90
 34  ω     92.00 177.00   1.00    1.00    --  110.00  40.00 -90.00   85
 35  ω     25.00  52.00   1.00    1.00    --  110.00  40.00  90.00   27
 36  ω    116.00 168.00   1.00    1.00    --  110.00  40.00-150.00   52
 37  ω     93.00 163.00   1.00    1.00    --  110.00  40.00  30.00   70
 38  ω    113.00 189.00   1.00    1.00    --  110.00  40.00-180.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0228463000
_diffrn_orient_matrix_UB_12      0.0507299000
_diffrn_orient_matrix_UB_13      0.0272051000
_diffrn_orient_matrix_UB_21      0.0323528000
_diffrn_orient_matrix_UB_22      0.0475684000
_diffrn_orient_matrix_UB_23      -0.0222129000
_diffrn_orient_matrix_UB_31      -0.0468894000
_diffrn_orient_matrix_UB_32      0.0081625000
_diffrn_orient_matrix_UB_33      -0.0396071000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10623
_reflns_number_total             14630
_reflns_odcompleteness_completeness 40.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1541
_refine_ls_number_reflns         14630
_refine_ls_number_restraints     5288
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.015
_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)+(0.1296P)²+25.5086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3Y-C3Q
 1.54 with sigma of 0.02
 C109-C103
 1.54 with sigma of 0.02
 C107-C1C
 1.54 with sigma of 0.02
 C111-C110
 1.446 with sigma of 0.02
 N5-C110
 1.139 with sigma of 0.02
 N5-C111
 2.579 with sigma of 0.04
 C3S-C3Y \\sim C3Y-C3X
 with sigma of 0.02
 C101-C103 \\sim C103-C108
 with sigma of 0.02
 C1B-C1C \\sim C1C-C104
 with sigma of 0.02
3. Restrained planarity
 C3Q, C3S, C3U, C3V, C3W, C3X, C3Y
 with sigma of 0.1
 C99, C100, C101, C102, C103, C108, C109
 with sigma of 0.1
 C1A, C1B, C1C, C104, C105, C106, C107
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(Cr8) = Uanis(Cr3)
Uanis(Zn6) = Uanis(Cr1)
Uanis(Cr5) = Uanis(Zn10)
Uanis(Cr4) = Uanis(Cr9)
Uanis(Cr2) = Uanis(Cr7)
5. 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
6. Same fragment restrains
{N1, C93, C91, C92, N2, C94} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N3, C97, C95, C96, N4, C98}
{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
{O33, O34, C81, C82, C83, C84, C85}
{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
{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
{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
{O29, O30, C71, C72, C73, C74, C75}
{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
{O35, O36, C86, C87, C88, C89, C90}
{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
{O23, O24, C56, C57, C58, C59, C60}
{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
{O27, O28, C66, C67, C68, C69, C70}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19, O20, C46, C47, C48, C49, C50}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31, O32, C76, C77, C78, C79, C80}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21, O22, C51, C52, C53, C54, C55}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17, O18, C41, C42, C43, C44, C45}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25, O26, C61, C62, C63, C64, C65}
7. Others
 Fixed Sof: N1(0.5) H1(0.5) C93(0.5) H93(0.5) C91(0.5) H91(0.5) C92(0.5)
 H92(0.5) N2(0.5) C94(0.5) H94A(0.5) H94B(0.5) H94C(0.5) C103(0.5) H10D(0.5)
 H10E(0.5) H10F(0.5) C109(0.5) C108(0.5) H108(0.5) C99(0.5) H99(0.5) C102(0.5)
 H102(0.5) C100(0.5) H100(0.5) C101(0.5) H101(0.5) N3(0.5) H3(0.5) C97(0.5)
 H97(0.5) C95(0.5) H95(0.5) C96(0.5) H96(0.5) N4(0.5) C98(0.5) H98A(0.5)
 H98B(0.5) H98C(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) H1CC(0.5) C107(0.5) C104(0.5)
 H104(0.5) C105(0.5) H105(0.5) C106(0.5) H106(0.5) C1A(0.5) H1A(0.5) C1B(0.5)
 H1B(0.5) Cr1(0.5) Cr2(0.5) Cr3(0.5) Cr4(0.5) Zn6(0.5) Cr7(0.5) Cr8(0.5)
 Cr9(0.5) Zn10(0.5) Cr5(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F7(0.5)
 F8(0.5) F9(0.5) F10(0.5) F11(0.5) F37(0.5) F38(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) O17(0.5) O18(0.5) C41(0.5) C42(0.5) C43(0.5)
 H43A(0.5) H43B(0.5) H43C(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) C45(0.5)
 H45A(0.5) H45B(0.5) H45C(0.5) O19(0.5) O20(0.5) C46(0.5) C47(0.5) C48(0.5)
 H48A(0.5) H48B(0.5) H48C(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C50(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5) O21(0.5) O22(0.5) C51(0.5) C52(0.5) C53(0.5)
 H53A(0.5) H53B(0.5) H53C(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C55(0.5)
 H55A(0.5) H55B(0.5) H55C(0.5) O23(0.5) O24(0.5) C56(0.5) C57(0.5) C58(0.5)
 H58A(0.5) H58B(0.5) H58C(0.5) C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5) C60(0.5)
 H60A(0.5) H60B(0.5) H60C(0.5) O25(0.5) O26(0.5) C61(0.5) C62(0.5) C63(0.5)
 H63A(0.5) H63B(0.5) H63C(0.5) C64(0.5) H64A(0.5) H64B(0.5) H64C(0.5) C65(0.5)
 H65A(0.5) H65B(0.5) H65C(0.5) O27(0.5) O28(0.5) C66(0.5) C67(0.5) C68(0.5)
 H68A(0.5) H68B(0.5) H68C(0.5) C69(0.5) H69A(0.5) H69B(0.5) H69C(0.5) C70(0.5)
 H70A(0.5) H70B(0.5) H70C(0.5) O29(0.5) O30(0.5) C71(0.5) C72(0.5) C73(0.5)
 H73A(0.5) H73B(0.5) H73C(0.5) C74(0.5) H74A(0.5) H74B(0.5) H74C(0.5) C75(0.5)
 H75A(0.5) H75B(0.5) H75C(0.5) O31(0.5) O32(0.5) C76(0.5) C77(0.5) C78(0.5)
 H78A(0.5) H78B(0.5) H78C(0.5) C79(0.5) H79A(0.5) H79B(0.5) H79C(0.5) C80(0.5)
 H80A(0.5) H80B(0.5) H80C(0.5) O33(0.5) O34(0.5) C81(0.5) C82(0.5) C83(0.5)
 H83A(0.5) H83B(0.5) H83C(0.5) C84(0.5) H84A(0.5) H84B(0.5) H84C(0.5) C85(0.5)
 H85A(0.5) H85B(0.5) H85C(0.5) O35(0.5) O36(0.5) C86(0.5) C87(0.5) C88(0.5)
 H88A(0.5) H88B(0.5) H88C(0.5) C89(0.5) H89A(0.5) H89B(0.5) H89C(0.5) C90(0.5)
 H90A(0.5) H90B(0.5) H90C(0.5) C3Q(0.5) C3S(0.5) H3S(0.5) C3U(0.5) H3U(0.5)
 C3V(0.5) H3V(0.5) C3W(0.5) H3W(0.5) C3X(0.5) H3X(0.5) C3Y(0.5) H3YA(0.5)
 H3YB(0.5) H3YC(0.5) N5(0.5) C110(0.5) C111(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
8.a Me refined with riding coordinates:
 C94(H94A,H94B,H94C), C103(H10D,H10E,H10F), C98(H98A,H98B,H98C), C1C(H1CA,H1CB,
 H1CC), 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), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,
 H75C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C88(H88A,H88B,H88C),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C3Y(H3YA,H3YB,H3YC)
8.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C93(H93), C91(H91), C92(H92), C108(H108), C99(H99), C102(H102),
 C100(H100), C101(H101), N3(H3), C97(H97), C95(H95), C96(H96), C104(H104),
 C105(H105), C106(H106), C1A(H1A), C1B(H1B), C3S(H3S), C3U(H3U), C3V(H3V),
 C3W(H3W), C3X(H3X)
8.c Fitted hexagon refined as free rotating group:
 C109(C108,C99,C102,C100,C101), C107(C104,C105,C106,C1A,C1B), C3Q(C3S,C3U,C3V,
 C3W,C3X)
8.d Idealised Me refined with riding coordinates:
 C111(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.6865(3) 0.6784(3) 0.4964(3) 0.0575(17) Uani 0.5 1 d D U P A 1
H1 H 0.685496 0.641101 0.485509 0.069 Uiso 0.5 1 calc R U P A 1
C93 C 0.7035(4) 0.7545(3) 0.5424(3) 0.0470(18) Uani 0.5 1 d D U P A 1
H93 H 0.716954 0.777351 0.569076 0.056 Uiso 0.5 1 calc R U P A 1
C91 C 0.7125(4) 0.6952(4) 0.5353(3) 0.059(2) Uani 0.5 1 d D U P A 1
H91 H 0.734890 0.669550 0.555961 0.070 Uiso 0.5 1 calc R U P A 1
C92 C 0.6605(11) 0.727(2) 0.4745(9) 0.065(3) Uani 0.5 1 d D U P A 1
H92 H 0.639169 0.727481 0.444947 0.078 Uiso 0.5 1 calc R U P A 1
N2 N 0.6716(4) 0.7753(4) 0.5041(3) 0.0617(18) Uani 0.5 1 d D U P A 1
C94 C 0.6541(5) 0.8399(4) 0.4987(4) 0.080(3) Uani 0.5 1 d D U P A 1
H94A H 0.631432 0.845187 0.468819 0.120 Uiso 0.5 1 calc R U P A 1
H94B H 0.633927 0.850611 0.523263 0.120 Uiso 0.5 1 calc R U P A 1
H94C H 0.685408 0.866241 0.500489 0.120 Uiso 0.5 1 calc R U P A 1
C103 C 0.4306(13) 0.7392(16) 0.4368(10) 0.303(11) Uani 0.5 1 d D U P B 1
H10D H 0.427920 0.694822 0.436449 0.455 Uiso 0.5 1 calc R U P B 1
H10E H 0.394839 0.756944 0.430220 0.455 Uiso 0.5 1 calc R U P B 1
H10F H 0.451524 0.752436 0.413360 0.455 Uiso 0.5 1 calc R U P B 1
C109 C 0.4580(8) 0.7603(10) 0.4841(7) 0.256(7) Uani 0.5 1 d DG U P B 1
C108 C 0.4664(9) 0.8219(10) 0.4929(8) 0.258(8) Uani 0.5 1 d DG U P B 1
H108 H 0.456173 0.850847 0.469255 0.309 Uiso 0.5 1 calc R U P B 1
C99 C 0.4897(9) 0.8411(10) 0.5364(10) 0.257(8) Uani 0.5 1 d G U P B 1
H99 H 0.495452 0.883233 0.542462 0.309 Uiso 0.5 1 calc R U P B 1
C102 C 0.5047(8) 0.7988(15) 0.5711(8) 0.262(8) Uani 0.5 1 d G U P B 1
H102 H 0.520628 0.811962 0.600789 0.315 Uiso 0.5 1 calc R U P B 1
C100 C 0.4963(9) 0.7372(14) 0.5622(8) 0.263(8) Uani 0.5 1 d G U P B 1
H100 H 0.506526 0.708305 0.585908 0.316 Uiso 0.5 1 calc R U P B 1
C101 C 0.4730(9) 0.7180(9) 0.5187(9) 0.261(7) Uani 0.5 1 d DG U P B 1
H101 H 0.467248 0.675919 0.512700 0.313 Uiso 0.5 1 calc R U P B 1
N3 N 0.6768(4) 0.7757(4) 0.4501(3) 0.076(2) Uani 0.5 1 d D U P C 2
H3 H 0.671805 0.779389 0.419992 0.091 Uiso 0.5 1 calc R U P C 2
C97 C 0.6993(5) 0.7941(5) 0.5229(4) 0.067(2) Uani 0.5 1 d D U P C 2
H97 H 0.713073 0.814474 0.550667 0.080 Uiso 0.5 1 calc R U P C 2
C95 C 0.6987(6) 0.8165(5) 0.4797(4) 0.082(3) Uani 0.5 1 d D U P C 2
H95 H 0.711957 0.855024 0.472253 0.099 Uiso 0.5 1 calc R U P C 2
C96 C 0.6631(12) 0.727(2) 0.4736(10) 0.076(3) Uani 0.5 1 d D U P C 2
H96 H 0.646477 0.690735 0.460942 0.091 Uiso 0.5 1 calc R U P C 2
N4 N 0.6779(5) 0.7401(5) 0.5199(4) 0.081(2) Uani 0.5 1 d D U P C 2
C98 C 0.6738(7) 0.6995(7) 0.5590(5) 0.104(4) Uani 0.5 1 d D U P C 2
H98A H 0.656102 0.661670 0.547641 0.156 Uiso 0.5 1 calc R U P C 2
H98B H 0.709548 0.690396 0.575394 0.156 Uiso 0.5 1 calc R U P C 2
H98C H 0.652955 0.719541 0.579972 0.156 Uiso 0.5 1 calc R U P C 2
C1C C 0.5122(12) 0.6704(14) 0.5561(9) 0.283(11) Uani 0.5 1 d D U P D 2
H1CA H 0.545513 0.688147 0.571740 0.424 Uiso 0.5 1 calc R U P D 2
H1CB H 0.488927 0.661017 0.578681 0.424 Uiso 0.5 1 calc R U P D 2
H1CC H 0.519951 0.632953 0.540383 0.424 Uiso 0.5 1 calc R U P D 2
C107 C 0.4848(8) 0.7146(10) 0.5216(6) 0.259(7) Uani 0.5 1 d DG U P D 2
C104 C 0.4365(9) 0.6998(11) 0.4948(8) 0.254(8) Uani 0.5 1 d DG U P D 2
H104 H 0.420556 0.661426 0.498330 0.305 Uiso 0.5 1 calc R U P D 2
C105 C 0.4114(8) 0.7413(14) 0.4630(7) 0.248(8) Uani 0.5 1 d G U P D 2
H105 H 0.378307 0.731232 0.444661 0.298 Uiso 0.5 1 calc R U P D 2
C106 C 0.4347(11) 0.7975(13) 0.4579(7) 0.258(8) Uani 0.5 1 d G U P D 2
H106 H 0.417503 0.825872 0.436079 0.309 Uiso 0.5 1 calc R U P D 2
C1A C 0.4830(11) 0.8123(10) 0.4847(10) 0.259(8) Uani 0.5 1 d G U P D 2
H1A H 0.498946 0.850708 0.481166 0.311 Uiso 0.5 1 calc R U P D 2
C1B C 0.5081(9) 0.7708(11) 0.5165(8) 0.260(7) Uani 0.5 1 d DG U P D 2
H1B H 0.541195 0.780903 0.534835 0.312 Uiso 0.5 1 calc R U P D 2
Cr1 Cr 0.7151(7) 0.5839(6) 0.3990(3) 0.0474(8) Uani 0.5 1 d . U P E -1
Cr2 Cr 0.7395(13) 0.5001(13) 0.4934(10) 0.0631(16) Uani 0.5 1 d . U P E -1
Cr3 Cr 0.7803(14) 0.5267(13) 0.6064(9) 0.0603(16) Uani 0.5 1 d . U P E -1
Cr4 Cr 0.7899(11) 0.6481(13) 0.6744(10) 0.0555(16) Uani 0.5 1 d . U P E -1
Zn6 Zn 0.7838(5) 0.9209(4) 0.6091(3) 0.0474(8) Uani 0.5 1 d . U P E -1
Cr7 Cr 0.7664(13) 0.9986(13) 0.5084(10) 0.0631(16) Uani 0.5 1 d . U P E -1
Cr8 Cr 0.7160(14) 0.9728(13) 0.3970(9) 0.0603(16) Uani 0.5 1 d . U P E -1
Cr9 Cr 0.7038(11) 0.8500(13) 0.3247(10) 0.0555(16) Uani 0.5 1 d . U P E -1
Zn10 Zn 0.7017(8) 0.6991(6) 0.3364(4) 0.0477(10) Uani 0.5 1 d . U P E -1
Cr5 Cr 0.7966(10) 0.8021(8) 0.6572(6) 0.0477(10) Uani 0.5 1 d . U P E -1
F1 F 0.7127(11) 0.5757(13) 0.4649(7) 0.057(3) Uani 0.5 1 d . U P E -1
F2 F 0.7766(14) 0.5471(14) 0.5436(8) 0.053(2) Uani 0.5 1 d . U P E -1
F3 F 0.7608(10) 0.6046(8) 0.6202(8) 0.053(3) Uani 0.5 1 d . U P E -1
F4 F 0.8074(10) 0.7131(8) 0.6417(7) 0.051(2) Uani 0.5 1 d . U P E -1
F5 F 0.7740(8) 0.8210(8) 0.5983(6) 0.051(2) Uani 0.5 1 d . U P E -1
F7 F 0.7829(10) 0.9255(12) 0.5401(8) 0.053(2) Uani 0.5 1 d . U P E -1
F8 F 0.7252(14) 0.9489(14) 0.4614(8) 0.056(2) Uani 0.5 1 d . U P E -1
F9 F 0.7349(8) 0.8873(6) 0.3830(7) 0.0402(19) Uani 0.5 1 d . U P E -1
F10 F 0.6914(9) 0.7797(7) 0.3633(7) 0.042(2) Uani 0.5 1 d . U P E -1
F11 F 0.7317(8) 0.6703(7) 0.4083(6) 0.043(2) Uani 0.5 1 d . U P E -1
F37 F 0.7842(6) 0.8938(5) 0.6639(5) 0.052(2) Uani 0.5 1 d . U P E -1
F38 F 0.7139(7) 0.6184(5) 0.3280(5) 0.054(2) Uani 0.5 1 d . U P E -1
O1 O 0.6978(13) 0.4987(8) 0.3805(7) 0.068(3) Uani 0.5 1 d D U P E -1
O2 O 0.6999(8) 0.4485(9) 0.4464(5) 0.076(3) Uani 0.5 1 d D U P E -1
C1 C 0.6897(9) 0.4527(6) 0.4035(5) 0.064(3) Uani 0.5 1 d D U P E -1
C2 C 0.6668(5) 0.3949(5) 0.3789(4) 0.075(3) Uani 0.5 1 d D U P E -1
C3 C 0.7137(6) 0.3567(5) 0.3703(5) 0.108(4) Uani 0.5 1 d D U P E -1
H3A H 0.700750 0.319114 0.354561 0.163 Uiso 0.5 1 calc R U P E -1
H3B H 0.734973 0.379489 0.351106 0.163 Uiso 0.5 1 calc R U P E -1
H3C H 0.735877 0.346778 0.399713 0.163 Uiso 0.5 1 calc R U P E -1
C4 C 0.6303(9) 0.4138(10) 0.3342(5) 0.119(6) Uani 0.5 1 d D U P E -1
H4A H 0.600758 0.438375 0.341790 0.179 Uiso 0.5 1 calc R U P E -1
H4B H 0.650849 0.437715 0.315069 0.179 Uiso 0.5 1 calc R U P E -1
H4C H 0.616201 0.377413 0.317396 0.179 Uiso 0.5 1 calc R U P E -1
C5 C 0.6326(7) 0.3615(6) 0.4093(5) 0.096(4) Uani 0.5 1 d D U P E -1
H5A H 0.602672 0.387377 0.414211 0.143 Uiso 0.5 1 calc R U P E -1
H5B H 0.619009 0.323715 0.394212 0.143 Uiso 0.5 1 calc R U P E -1
H5C H 0.654358 0.352004 0.439010 0.143 Uiso 0.5 1 calc R U P E -1
O3 O 0.7946(9) 0.5628(10) 0.4022(6) 0.057(3) Uani 0.5 1 d D U P E -1
O4 O 0.7951(9) 0.4938(9) 0.4579(6) 0.068(3) Uani 0.5 1 d D U P E -1
C6 C 0.8184(7) 0.5262(8) 0.4316(7) 0.061(3) Uani 0.5 1 d D U P E -1
C7 C 0.8732(7) 0.5055(7) 0.4249(6) 0.075(3) Uani 0.5 1 d D U P E -1
C8 C 0.9091(10) 0.4997(8) 0.4719(7) 0.095(5) Uani 0.5 1 d D U P E -1
H8A H 0.944684 0.486339 0.467559 0.142 Uiso 0.5 1 calc R U P E -1
H8B H 0.911688 0.539279 0.487443 0.142 Uiso 0.5 1 calc R U P E -1
H8C H 0.893699 0.469957 0.490791 0.142 Uiso 0.5 1 calc R U P E -1
C9 C 0.9002(12) 0.5483(11) 0.3955(9) 0.098(6) Uani 0.5 1 d D U P E -1
H9A H 0.935540 0.532352 0.392493 0.146 Uiso 0.5 1 calc R U P E -1
H9B H 0.878600 0.551625 0.364921 0.146 Uiso 0.5 1 calc R U P E -1
H9C H 0.904039 0.588475 0.409904 0.146 Uiso 0.5 1 calc R U P E -1
C10 C 0.8669(9) 0.4421(8) 0.4027(6) 0.083(4) Uani 0.5 1 d D U P E -1
H10A H 0.901867 0.427058 0.397858 0.124 Uiso 0.5 1 calc R U P E -1
H10B H 0.851701 0.414183 0.423083 0.124 Uiso 0.5 1 calc R U P E -1
H10C H 0.843169 0.444684 0.373164 0.124 Uiso 0.5 1 calc R U P E -1
O5 O 0.7613(11) 0.4262(10) 0.5221(6) 0.077(3) Uani 0.5 1 d D U P E -1
O6 O 0.7959(7) 0.4428(6) 0.5940(5) 0.086(4) Uani 0.5 1 d D U P E -1
C11 C 0.7858(10) 0.4088(6) 0.5600(5) 0.070(3) Uani 0.5 1 d D U P E -1
C12 C 0.7989(6) 0.3414(5) 0.5652(4) 0.081(3) Uani 0.5 1 d D U P E -1
C13 C 0.8192(8) 0.3191(9) 0.5225(5) 0.110(5) Uani 0.5 1 d D U P E -1
H13A H 0.852793 0.339621 0.519831 0.165 Uiso 0.5 1 calc R U P E -1
H13B H 0.825132 0.275140 0.524698 0.165 Uiso 0.5 1 calc R U P E -1
H13C H 0.792804 0.328155 0.495299 0.165 Uiso 0.5 1 calc R U P E -1
C14 C 0.7469(5) 0.3088(5) 0.5682(6) 0.103(4) Uani 0.5 1 d D U P E -1
H14A H 0.732966 0.322524 0.595642 0.155 Uiso 0.5 1 calc R U P E -1
H14B H 0.720864 0.317870 0.540788 0.155 Uiso 0.5 1 calc R U P E -1
H14C H 0.753193 0.264855 0.570187 0.155 Uiso 0.5 1 calc R U P E -1
C15 C 0.8381(8) 0.3316(7) 0.6095(5) 0.117(6) Uani 0.5 1 d D U P E -1
H15A H 0.822579 0.346967 0.635643 0.176 Uiso 0.5 1 calc R U P E -1
H15B H 0.845681 0.288144 0.613679 0.176 Uiso 0.5 1 calc R U P E -1
H15C H 0.871292 0.353491 0.607631 0.176 Uiso 0.5 1 calc R U P E -1
O7 O 0.6724(8) 0.4979(7) 0.5218(5) 0.070(3) Uani 0.5 1 d D U P E -1
O8 O 0.7056(7) 0.5124(7) 0.5960(6) 0.079(3) Uani 0.5 1 d D U P E -1
C16 C 0.6689(6) 0.5031(12) 0.5635(5) 0.074(3) Uani 0.5 1 d D U P E -1
C17 C 0.6160(6) 0.4930(7) 0.5800(5) 0.107(4) Uani 0.5 1 d D U P E -1
C18 C 0.5713(8) 0.5002(10) 0.5394(6) 0.129(6) Uani 0.5 1 d D U P E -1
H18A H 0.573064 0.540811 0.526200 0.194 Uiso 0.5 1 calc R U P E -1
H18B H 0.575268 0.469485 0.516117 0.194 Uiso 0.5 1 calc R U P E -1
H18C H 0.536902 0.494815 0.549878 0.194 Uiso 0.5 1 calc R U P E -1
C19 C 0.6171(6) 0.4314(7) 0.6032(7) 0.129(5) Uani 0.5 1 d D U P E -1
H19A H 0.583088 0.424347 0.614028 0.194 Uiso 0.5 1 calc R U P E -1
H19B H 0.622821 0.399585 0.581251 0.194 Uiso 0.5 1 calc R U P E -1
H19C H 0.646136 0.430383 0.629449 0.194 Uiso 0.5 1 calc R U P E -1
C20 C 0.6088(7) 0.5433(9) 0.6147(6) 0.133(5) Uani 0.5 1 d D U P E -1
H20A H 0.608120 0.582960 0.599464 0.199 Uiso 0.5 1 calc R U P E -1
H20B H 0.575212 0.536997 0.626331 0.199 Uiso 0.5 1 calc R U P E -1
H20C H 0.638524 0.542036 0.640296 0.199 Uiso 0.5 1 calc R U P E -1
O9 O 0.7796(6) 0.4994(8) 0.6687(4) 0.077(3) Uani 0.5 1 d D U P E -1
O10 O 0.7668(6) 0.5796(6) 0.7090(6) 0.068(3) Uani 0.5 1 d D U P E -1
C21 C 0.7719(6) 0.5249(6) 0.7049(4) 0.058(3) Uani 0.5 1 d D U P E -1
C22 C 0.7584(4) 0.4830(4) 0.7427(3) 0.055(2) Uani 0.5 1 d D U P E -1
C23 C 0.7872(8) 0.5044(11) 0.7888(5) 0.089(5) Uani 0.5 1 d D U P E -1
H23A H 0.825726 0.503739 0.788708 0.134 Uiso 0.5 1 calc R U P E -1
H23B H 0.775988 0.545963 0.794546 0.134 Uiso 0.5 1 calc R U P E -1
H23C H 0.778516 0.477479 0.813013 0.134 Uiso 0.5 1 calc R U P E -1
C24 C 0.6994(4) 0.4834(5) 0.7413(4) 0.075(3) Uani 0.5 1 d D U P E -1
H24A H 0.681819 0.469382 0.711118 0.112 Uiso 0.5 1 calc R U P E -1
H24B H 0.690106 0.456301 0.765195 0.112 Uiso 0.5 1 calc R U P E -1
H24C H 0.687578 0.524784 0.746729 0.112 Uiso 0.5 1 calc R U P E -1
C25 C 0.7798(9) 0.4185(6) 0.7357(11) 0.100(5) Uani 0.5 1 d D U P E -1
H25A H 0.818532 0.420203 0.736816 0.150 Uiso 0.5 1 calc R U P E -1
H25B H 0.771426 0.391692 0.760116 0.150 Uiso 0.5 1 calc R U P E -1
H25C H 0.763089 0.402720 0.705778 0.150 Uiso 0.5 1 calc R U P E -1
O11 O 0.8548(7) 0.5445(7) 0.6175(5) 0.075(3) Uani 0.5 1 d D U P E -1
O12 O 0.8616(8) 0.6097(7) 0.6751(5) 0.066(3) Uani 0.5 1 d D U P E -1
C26 C 0.8813(6) 0.5824(10) 0.6441(7) 0.071(3) Uani 0.5 1 d D U P E -1
C27 C 0.9413(6) 0.5743(7) 0.6512(6) 0.108(4) Uani 0.5 1 d D U P E -1
C28 C 0.9669(9) 0.6205(10) 0.6861(8) 0.157(8) Uani 0.5 1 d D U P E -1
H28A H 1.005707 0.615419 0.690776 0.236 Uiso 0.5 1 calc R U P E -1
H28B H 0.957708 0.661569 0.674695 0.236 Uiso 0.5 1 calc R U P E -1
H28C H 0.953878 0.614278 0.715282 0.236 Uiso 0.5 1 calc R U P E -1
C29 C 0.9631(8) 0.5899(13) 0.6073(6) 0.153(7) Uani 0.5 1 d D U P E -1
H29A H 0.948249 0.561745 0.582855 0.229 Uiso 0.5 1 calc R U P E -1
H29B H 0.952988 0.631586 0.598063 0.229 Uiso 0.5 1 calc R U P E -1
H29C H 1.002013 0.586376 0.612906 0.229 Uiso 0.5 1 calc R U P E -1
C30 C 0.9562(7) 0.5103(8) 0.6684(9) 0.159(7) Uani 0.5 1 d D U P E -1
H30A H 0.939569 0.480559 0.645773 0.238 Uiso 0.5 1 calc R U P E -1
H30B H 0.994994 0.505487 0.672728 0.238 Uiso 0.5 1 calc R U P E -1
H30C H 0.943549 0.503546 0.697717 0.238 Uiso 0.5 1 calc R U P E -1
O13 O 0.8125(6) 0.6849(6) 0.7328(6) 0.074(3) Uani 0.5 1 d D U P E -1
O14 O 0.8288(7) 0.7832(6) 0.7228(4) 0.055(3) Uani 0.5 1 d D U P E -1
C31 C 0.8317(11) 0.7365(6) 0.7470(5) 0.064(4) Uani 0.5 1 d D U P E -1
C32 C 0.8507(8) 0.7416(8) 0.7982(5) 0.089(4) Uani 0.5 1 d D U P E -1
C33 C 0.8846(9) 0.6889(9) 0.8158(7) 0.138(7) Uani 0.5 1 d D U P E -1
H33A H 0.896254 0.693544 0.848972 0.207 Uiso 0.5 1 calc R U P E -1
H33B H 0.863972 0.651318 0.809927 0.207 Uiso 0.5 1 calc R U P E -1
H33C H 0.915799 0.687175 0.800193 0.207 Uiso 0.5 1 calc R U P E -1
C34 C 0.8015(8) 0.7347(12) 0.8215(7) 0.157(8) Uani 0.5 1 d D U P E -1
H34A H 0.776534 0.767874 0.811862 0.236 Uiso 0.5 1 calc R U P E -1
H34B H 0.784196 0.695689 0.812721 0.236 Uiso 0.5 1 calc R U P E -1
H34C H 0.812169 0.735988 0.854966 0.236 Uiso 0.5 1 calc R U P E -1
C35 C 0.8751(12) 0.8037(9) 0.8115(9) 0.148(9) Uani 0.5 1 d D U P E -1
H35A H 0.850338 0.835702 0.798604 0.222 Uiso 0.5 1 calc R U P E -1
H35B H 0.882000 0.807439 0.845087 0.222 Uiso 0.5 1 calc R U P E -1
H35C H 0.908685 0.807982 0.799439 0.222 Uiso 0.5 1 calc R U P E -1
O15 O 0.7166(6) 0.6812(6) 0.6732(4) 0.062(3) Uani 0.5 1 d D U P E -1
O16 O 0.7189(6) 0.7817(8) 0.6638(8) 0.066(4) Uani 0.5 1 d D U P E -1
C36 C 0.7001(9) 0.7345(7) 0.6785(11) 0.061(3) Uani 0.5 1 d D U P E -1
C37 C 0.6502(7) 0.7394(8) 0.7004(6) 0.070(3) Uani 0.5 1 d D U P E -1
C38 C 0.6689(9) 0.7504(10) 0.7522(6) 0.090(5) Uani 0.5 1 d D U P E -1
H38A H 0.689938 0.787928 0.756432 0.134 Uiso 0.5 1 calc R U P E -1
H38B H 0.637793 0.754258 0.767838 0.134 Uiso 0.5 1 calc R U P E -1
H38C H 0.690872 0.716170 0.765294 0.134 Uiso 0.5 1 calc R U P E -1
C39 C 0.6182(11) 0.6815(10) 0.6955(7) 0.099(6) Uani 0.5 1 d D U P E -1
H39A H 0.586350 0.686560 0.710103 0.149 Uiso 0.5 1 calc R U P E -1
H39B H 0.607389 0.672063 0.662893 0.149 Uiso 0.5 1 calc R U P E -1
H39C H 0.639864 0.648121 0.710520 0.149 Uiso 0.5 1 calc R U P E -1
C40 C 0.6159(10) 0.7930(11) 0.6813(8) 0.099(5) Uani 0.5 1 d D U P E -1
H40A H 0.637413 0.830199 0.684750 0.149 Uiso 0.5 1 calc R U P E -1
H40B H 0.602376 0.786128 0.648717 0.149 Uiso 0.5 1 calc R U P E -1
H40C H 0.585934 0.797292 0.698253 0.149 Uiso 0.5 1 calc R U P E -1
O17 O 0.8714(7) 0.8147(7) 0.6453(5) 0.050(3) Uani 0.5 1 d D U P E -1
O18 O 0.8614(7) 0.8999(8) 0.6049(5) 0.057(3) Uani 0.5 1 d D U P E -1
C41 C 0.8897(5) 0.8598(8) 0.6265(6) 0.063(3) Uani 0.5 1 d D U P E -1
C42 C 0.9494(5) 0.8602(7) 0.6251(5) 0.100(4) Uani 0.5 1 d D U P E -1
C43 C 0.9754(8) 0.8915(11) 0.6697(7) 0.157(7) Uani 0.5 1 d D U P E -1
H43A H 0.966694 0.868972 0.696198 0.236 Uiso 0.5 1 calc R U P E -1
H43B H 1.014104 0.892441 0.670904 0.236 Uiso 0.5 1 calc R U P E -1
H43C H 0.961862 0.933175 0.670383 0.236 Uiso 0.5 1 calc R U P E -1
C44 C 0.9609(6) 0.8925(10) 0.5822(6) 0.142(6) Uani 0.5 1 d D U P E -1
H44A H 0.999417 0.892361 0.581878 0.213 Uiso 0.5 1 calc R U P E -1
H44B H 0.942653 0.871444 0.554906 0.213 Uiso 0.5 1 calc R U P E -1
H44C H 0.948196 0.934517 0.582266 0.213 Uiso 0.5 1 calc R U P E -1
C45 C 0.9715(7) 0.7952(7) 0.6254(8) 0.133(6) Uani 0.5 1 d D U P E -1
H45A H 0.964259 0.773896 0.652927 0.199 Uiso 0.5 1 calc R U P E -1
H45B H 0.954299 0.773579 0.597933 0.199 Uiso 0.5 1 calc R U P E -1
H45C H 1.010038 0.796752 0.625485 0.199 Uiso 0.5 1 calc R U P E -1
O19 O 0.8034(14) 1.0079(8) 0.6242(8) 0.077(4) Uani 0.5 1 d D U P E -1
O20 O 0.8137(8) 1.0447(10) 0.5551(6) 0.081(4) Uani 0.5 1 d D U P E -1
C46 C 0.8199(10) 1.0464(9) 0.5985(6) 0.087(4) Uani 0.5 1 d D U P E -1
C47 C 0.8560(7) 1.0968(7) 0.6211(6) 0.113(5) Uani 0.5 1 d D U P E -1
C48 C 0.8564(12) 1.0984(14) 0.6728(6) 0.170(9) Uani 0.5 1 d D U P E -1
H48A H 0.866901 1.058499 0.685992 0.255 Uiso 0.5 1 calc R U P E -1
H48B H 0.881875 1.129157 0.686741 0.255 Uiso 0.5 1 calc R U P E -1
H48C H 0.820710 1.108621 0.679058 0.255 Uiso 0.5 1 calc R U P E -1
C49 C 0.8405(11) 1.1554(7) 0.5982(9) 0.186(9) Uani 0.5 1 d D U P E -1
H49A H 0.841029 1.151423 0.565109 0.278 Uiso 0.5 1 calc R U P E -1
H49B H 0.804594 1.166469 0.603228 0.278 Uiso 0.5 1 calc R U P E -1
H49C H 0.865760 1.187005 0.610911 0.278 Uiso 0.5 1 calc R U P E -1
C50 C 0.9146(7) 1.0857(11) 0.6146(9) 0.192(8) Uani 0.5 1 d D U P E -1
H50A H 0.927108 1.047278 0.629273 0.287 Uiso 0.5 1 calc R U P E -1
H50B H 0.916667 1.083854 0.581766 0.287 Uiso 0.5 1 calc R U P E -1
H50C H 0.936931 1.119081 0.628799 0.287 Uiso 0.5 1 calc R U P E -1
O21 O 0.7063(9) 0.9316(11) 0.5884(6) 0.060(3) Uani 0.5 1 d D U P E -1
O22 O 0.6972(8) 1.0020(10) 0.5334(6) 0.069(3) Uani 0.5 1 d D U P E -1
C51 C 0.6806(9) 0.9729(12) 0.5647(9) 0.080(4) Uani 0.5 1 d D U P E -1
C52 C 0.6227(8) 0.9827(10) 0.5688(8) 0.109(6) Uani 0.5 1 d D U P E -1
C53 C 0.5885(13) 0.9758(12) 0.5215(9) 0.155(9) Uani 0.5 1 d D U P E -1
H53A H 0.600569 1.004621 0.500012 0.232 Uiso 0.5 1 calc R U P E -1
H53B H 0.591831 0.934258 0.510307 0.232 Uiso 0.5 1 calc R U P E -1
H53C H 0.551147 0.984015 0.523896 0.232 Uiso 0.5 1 calc R U P E -1
C54 C 0.6041(13) 0.9383(14) 0.6018(11) 0.132(9) Uani 0.5 1 d D U P E -1
H54A H 0.566469 0.945941 0.603595 0.198 Uiso 0.5 1 calc R U P E -1
H54B H 0.608203 0.896772 0.590956 0.198 Uiso 0.5 1 calc R U P E -1
H54C H 0.625422 0.943428 0.632296 0.198 Uiso 0.5 1 calc R U P E -1
C55 C 0.6174(11) 1.0497(11) 0.5844(10) 0.151(9) Uani 0.5 1 d D U P E -1
H55A H 0.629831 1.077153 0.562129 0.227 Uiso 0.5 1 calc R U P E -1
H55B H 0.579984 1.058517 0.586160 0.227 Uiso 0.5 1 calc R U P E -1
H55C H 0.639025 1.055657 0.614664 0.227 Uiso 0.5 1 calc R U P E -1
O23 O 0.7452(11) 1.0783(10) 0.4753(7) 0.086(4) Uani 0.5 1 d D U P E -1
O24 O 0.6891(6) 1.0520(6) 0.4118(5) 0.071(3) Uani 0.5 1 d D U P E -1
C56 C 0.7111(11) 1.0896(7) 0.4407(8) 0.088(4) Uani 0.5 1 d D U P E -1
C57 C 0.6892(8) 1.1541(7) 0.4341(6) 0.117(5) Uani 0.5 1 d D U P E -1
C58 C 0.7122(11) 1.1939(10) 0.4738(8) 0.186(10) Uani 0.5 1 d D U P E -1
H58A H 0.751085 1.194811 0.476283 0.279 Uiso 0.5 1 calc R U P E -1
H58B H 0.698094 1.235256 0.468633 0.279 Uiso 0.5 1 calc R U P E -1
H58C H 0.702375 1.177742 0.502239 0.279 Uiso 0.5 1 calc R U P E -1
C59 C 0.6289(7) 1.1522(8) 0.4296(9) 0.167(7) Uani 0.5 1 d D U P E -1
H59A H 0.614435 1.126081 0.403625 0.250 Uiso 0.5 1 calc R U P E -1
H59B H 0.618787 1.135809 0.457900 0.250 Uiso 0.5 1 calc R U P E -1
H59C H 0.614506 1.193324 0.424295 0.250 Uiso 0.5 1 calc R U P E -1
C60 C 0.7029(13) 1.1796(9) 0.3890(8) 0.201(9) Uani 0.5 1 d D U P E -1
H60A H 0.687652 1.153250 0.363456 0.302 Uiso 0.5 1 calc R U P E -1
H60B H 0.688064 1.220612 0.383952 0.302 Uiso 0.5 1 calc R U P E -1
H60C H 0.741674 1.181247 0.390746 0.302 Uiso 0.5 1 calc R U P E -1
O25 O 0.8257(7) 0.9866(7) 0.4746(5) 0.066(3) Uani 0.5 1 d D U P E -1
O26 O 0.7913(6) 1.0021(6) 0.4013(6) 0.062(2) Uani 0.5 1 d D U P E -1
C61 C 0.8302(6) 0.9953(13) 0.4326(5) 0.075(4) Uani 0.5 1 d D U P E -1
C62 C 0.8875(6) 0.9932(8) 0.4238(6) 0.119(5) Uani 0.5 1 d D U P E -1
C63 C 0.9218(10) 1.0363(13) 0.4568(9) 0.225(11) Uani 0.5 1 d D U P E -1
H63A H 0.919604 1.024604 0.488550 0.337 Uiso 0.5 1 calc R U P E -1
H63B H 0.958863 1.033882 0.451717 0.337 Uiso 0.5 1 calc R U P E -1
H63C H 0.908731 1.077963 0.451355 0.337 Uiso 0.5 1 calc R U P E -1
C64 C 0.8895(9) 1.0094(12) 0.3741(6) 0.167(7) Uani 0.5 1 d D U P E -1
H64A H 0.926516 1.007933 0.368557 0.251 Uiso 0.5 1 calc R U P E -1
H64B H 0.868072 0.980269 0.353836 0.251 Uiso 0.5 1 calc R U P E -1
H64C H 0.875281 1.050420 0.367723 0.251 Uiso 0.5 1 calc R U P E -1
C65 C 0.9102(9) 0.9292(10) 0.4348(9) 0.191(8) Uani 0.5 1 d D U P E -1
H65A H 0.908551 0.919461 0.467011 0.286 Uiso 0.5 1 calc R U P E -1
H65B H 0.889065 0.899482 0.414839 0.286 Uiso 0.5 1 calc R U P E -1
H65C H 0.947269 0.927753 0.429631 0.286 Uiso 0.5 1 calc R U P E -1
O27 O 0.7023(5) 0.9986(7) 0.3328(4) 0.062(2) Uani 0.5 1 d D U P E -1
O28 O 0.7144(6) 0.9211(5) 0.2869(6) 0.067(3) Uani 0.5 1 d D U P E -1
C66 C 0.7125(8) 0.9761(6) 0.2959(5) 0.079(4) Uani 0.5 1 d D U P E -1
C67 C 0.7065(7) 1.0189(5) 0.2542(4) 0.107(4) Uani 0.5 1 d D U P E -1
C68 C 0.7345(10) 1.0781(8) 0.2677(10) 0.132(8) Uani 0.5 1 d D U P E -1
H68A H 0.719607 1.096439 0.293155 0.198 Uiso 0.5 1 calc R U P E -1
H68B H 0.772643 1.070584 0.277281 0.198 Uiso 0.5 1 calc R U P E -1
H68C H 0.729450 1.105854 0.241325 0.198 Uiso 0.5 1 calc R U P E -1
C69 C 0.7260(10) 0.9866(11) 0.2154(6) 0.120(7) Uani 0.5 1 d D U P E -1
H69A H 0.706009 0.948705 0.208724 0.181 Uiso 0.5 1 calc R U P E -1
H69B H 0.720819 1.012553 0.188043 0.181 Uiso 0.5 1 calc R U P E -1
H69C H 0.764012 0.977283 0.223999 0.181 Uiso 0.5 1 calc R U P E -1
C70 C 0.6461(7) 1.0348(10) 0.2407(6) 0.164(7) Uani 0.5 1 d D U P E -1
H70A H 0.633656 1.055978 0.266240 0.246 Uiso 0.5 1 calc R U P E -1
H70B H 0.641174 1.061126 0.213494 0.246 Uiso 0.5 1 calc R U P E -1
H70C H 0.625581 0.997336 0.233776 0.246 Uiso 0.5 1 calc R U P E -1
O29 O 0.6401(6) 0.9448(7) 0.3913(5) 0.060(2) Uani 0.5 1 d D U P E -1
O30 O 0.6336(7) 0.8797(6) 0.3331(5) 0.057(2) Uani 0.5 1 d D U P E -1
C71 C 0.6150(6) 0.9185(11) 0.3568(8) 0.076(4) Uani 0.5 1 d D U P E -1
C72 C 0.5552(6) 0.9112(8) 0.3569(6) 0.122(5) Uani 0.5 1 d D U P E -1
C73 C 0.5459(10) 0.8508(10) 0.3793(9) 0.191(8) Uani 0.5 1 d D U P E -1
H73A H 0.564299 0.850765 0.411178 0.286 Uiso 0.5 1 calc R U P E -1
H73B H 0.507657 0.844798 0.378867 0.286 Uiso 0.5 1 calc R U P E -1
H73C H 0.559897 0.817730 0.362353 0.286 Uiso 0.5 1 calc R U P E -1
C74 C 0.5382(8) 0.9629(11) 0.3857(9) 0.174(8) Uani 0.5 1 d D U P E -1
H74A H 0.556515 0.959002 0.417414 0.261 Uiso 0.5 1 calc R U P E -1
H74B H 0.547493 1.001848 0.372988 0.261 Uiso 0.5 1 calc R U P E -1
H74C H 0.499579 0.960990 0.385196 0.261 Uiso 0.5 1 calc R U P E -1
C75 C 0.5281(10) 0.9149(14) 0.3075(7) 0.182(9) Uani 0.5 1 d D U P E -1
H75A H 0.535336 0.954574 0.294739 0.273 Uiso 0.5 1 calc R U P E -1
H75B H 0.541847 0.882691 0.289616 0.273 Uiso 0.5 1 calc R U P E -1
H75C H 0.489606 0.909760 0.306130 0.273 Uiso 0.5 1 calc R U P E -1
O31 O 0.6681(5) 0.8130(5) 0.2679(5) 0.064(3) Uani 0.5 1 d D U P E -1
O32 O 0.6840(7) 0.7124(6) 0.2704(5) 0.059(3) Uani 0.5 1 d D U P E -1
C76 C 0.6672(10) 0.7599(6) 0.2497(5) 0.060(3) Uani 0.5 1 d D U P E -1
C77 C 0.6444(6) 0.7580(6) 0.1989(5) 0.070(3) Uani 0.5 1 d D U P E -1
C78 C 0.5915(6) 0.7888(7) 0.1920(7) 0.102(5) Uani 0.5 1 d D U P E -1
H78A H 0.595626 0.830321 0.204102 0.153 Uiso 0.5 1 calc R U P E -1
H78B H 0.577130 0.790075 0.159175 0.153 Uiso 0.5 1 calc R U P E -1
H78C H 0.567000 0.766278 0.208359 0.153 Uiso 0.5 1 calc R U P E -1
C79 C 0.6423(10) 0.6930(6) 0.1813(8) 0.103(6) Uani 0.5 1 d D U P E -1
H79A H 0.678240 0.675528 0.186824 0.154 Uiso 0.5 1 calc R U P E -1
H79B H 0.618683 0.668948 0.197420 0.154 Uiso 0.5 1 calc R U P E -1
H79C H 0.628813 0.692745 0.148237 0.154 Uiso 0.5 1 calc R U P E -1
C80 C 0.6828(7) 0.7932(7) 0.1731(6) 0.100(4) Uani 0.5 1 d D U P E -1
H80A H 0.717573 0.772982 0.177601 0.149 Uiso 0.5 1 calc R U P E -1
H80B H 0.668360 0.794380 0.140240 0.149 Uiso 0.5 1 calc R U P E -1
H80C H 0.686941 0.834818 0.185048 0.149 Uiso 0.5 1 calc R U P E -1
O33 O 0.7710(5) 0.8186(5) 0.3131(4) 0.052(2) Uani 0.5 1 d D U P E -1
O34 O 0.7715(6) 0.7200(7) 0.3286(7) 0.057(2) Uani 0.5 1 d D U P E -1
C81 C 0.7953(8) 0.7677(7) 0.3204(11) 0.057(3) Uani 0.5 1 d D U P E -1
C82 C 0.8518(7) 0.7624(9) 0.3109(7) 0.083(4) Uani 0.5 1 d D U P E -1
C83 C 0.8481(10) 0.7536(14) 0.2587(7) 0.127(8) Uani 0.5 1 d D U P E -1
H83A H 0.829856 0.788511 0.242653 0.190 Uiso 0.5 1 calc R U P E -1
H83B H 0.883979 0.750078 0.250875 0.190 Uiso 0.5 1 calc R U P E -1
H83C H 0.827917 0.716438 0.249380 0.190 Uiso 0.5 1 calc R U P E -1
C84 C 0.8801(10) 0.7074(13) 0.3337(9) 0.122(8) Uani 0.5 1 d D U P E -1
H84A H 0.916512 0.705754 0.326670 0.183 Uiso 0.5 1 calc R U P E -1
H84B H 0.881395 0.710111 0.367053 0.183 Uiso 0.5 1 calc R U P E -1
H84C H 0.860857 0.670515 0.322189 0.183 Uiso 0.5 1 calc R U P E -1
C85 C 0.8844(11) 0.8195(12) 0.3237(8) 0.125(8) Uani 0.5 1 d D U P E -1
H85A H 0.865450 0.854684 0.308611 0.188 Uiso 0.5 1 calc R U P E -1
H85B H 0.889570 0.825092 0.357062 0.188 Uiso 0.5 1 calc R U P E -1
H85C H 0.919115 0.815547 0.313533 0.188 Uiso 0.5 1 calc R U P E -1
O35 O 0.6272(7) 0.6822(9) 0.3422(5) 0.059(3) Uani 0.5 1 d D U P E -1
O36 O 0.6353(7) 0.5968(10) 0.3839(6) 0.070(3) Uani 0.5 1 d D U P E -1
C86 C 0.6095(5) 0.6388(9) 0.3620(6) 0.070(3) Uani 0.5 1 d D U P E -1
C87 C 0.5493(6) 0.6304(7) 0.3545(6) 0.110(4) Uani 0.5 1 d D U P E -1
C88 C 0.5267(6) 0.6581(12) 0.3083(6) 0.167(7) Uani 0.5 1 d D U P E -1
H88A H 0.487909 0.653247 0.302729 0.251 Uiso 0.5 1 calc R U P E -1
H88B H 0.535645 0.701442 0.308396 0.251 Uiso 0.5 1 calc R U P E -1
H88C H 0.542034 0.637531 0.283957 0.251 Uiso 0.5 1 calc R U P E -1
C89 C 0.5364(7) 0.5632(7) 0.3610(9) 0.164(7) Uani 0.5 1 d D U P E -1
H89A H 0.552761 0.550043 0.391776 0.247 Uiso 0.5 1 calc R U P E -1
H89B H 0.497658 0.557935 0.357533 0.247 Uiso 0.5 1 calc R U P E -1
H89C H 0.550424 0.538769 0.337855 0.247 Uiso 0.5 1 calc R U P E -1
C90 C 0.5272(8) 0.6664(10) 0.3920(7) 0.150(7) Uani 0.5 1 d D U P E -1
H90A H 0.541271 0.649306 0.422210 0.224 Uiso 0.5 1 calc R U P E -1
H90B H 0.538002 0.709051 0.390940 0.224 Uiso 0.5 1 calc R U P E -1
H90C H 0.488214 0.663763 0.386812 0.224 Uiso 0.5 1 calc R U P E -1
C3Q C 0.4885(11) 0.7595(9) 0.7306(6) 0.213(10) Uiso 0.5 1 d DG U P F -1
C3S C 0.5127(12) 0.7329(7) 0.7714(7) 0.200(10) Uiso 0.5 1 d DG U P F -1
H3S H 0.514140 0.689880 0.774196 0.240 Uiso 0.5 1 calc R U P F -1
C3U C 0.5346(8) 0.7692(10) 0.8082(6) 0.181(9) Uiso 0.5 1 d G U P F -1
H3U H 0.551137 0.750989 0.836089 0.217 Uiso 0.5 1 calc R U P F -1
C3V C 0.5325(10) 0.8321(9) 0.8041(7) 0.235(11) Uiso 0.5 1 d G U P F -1
H3V H 0.547486 0.856890 0.829269 0.282 Uiso 0.5 1 calc R U P F -1
C3W C 0.5083(15) 0.8587(7) 0.7633(10) 0.276(12) Uiso 0.5 1 d G U P F -1
H3W H 0.506837 0.901682 0.760557 0.331 Uiso 0.5 1 calc R U P F -1
C3X C 0.4863(13) 0.8224(9) 0.7266(7) 0.224(11) Uiso 0.5 1 d DG U P F -1
H3X H 0.469840 0.840573 0.698663 0.269 Uiso 0.5 1 calc R U P F -1
C3Y C 0.4652(18) 0.7189(14) 0.6912(11) 0.37(2) Uiso 0.5 1 d D U P F -1
H3YA H 0.449698 0.743904 0.664971 0.552 Uiso 0.5 1 calc R U P F -1
H3YB H 0.493385 0.693169 0.682328 0.552 Uiso 0.5 1 calc R U P F -1
H3YC H 0.437463 0.693146 0.700746 0.552 Uiso 0.5 1 calc R U P F -1
N5 N 0.5474(11) 0.5327(14) 0.7274(10) 0.246(12) Uiso 0.5 1 d D U P . .
C110 C 0.5743(14) 0.4934(15) 0.7423(12) 0.218(12) Uiso 0.5 1 d D U P . .
C111 C 0.6142(13) 0.4478(15) 0.7576(12) 0.254(15) Uiso 0.5 1 d D U P . .
H11A H 0.625426 0.428228 0.730828 0.381 Uiso 0.5 1 calc R U P . .
H11B H 0.599160 0.417177 0.776005 0.381 Uiso 0.5 1 calc R U P . .
H11C H 0.645028 0.467044 0.776287 0.381 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1 0.8800 . ?
N1 C91 1.283(11) . ?
N1 C92 1.37(5) . ?
C93 H93 0.9500 . ?
C93 C91 1.347(11) . ?
C93 N2 1.360(11) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C92 N2 1.38(2) . ?
N2 C94 1.490(11) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 C109 1.528(19) . ?
C109 C108 1.3900 . ?
C109 C101 1.3900 . ?
C108 H108 0.9500 . ?
C108 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C101 1.3900 . ?
C101 H101 0.9500 . ?
N3 H3 0.8800 . ?
N3 C95 1.313(12) . ?
N3 C96 1.35(5) . ?
C97 H97 0.9500 . ?
C97 C95 1.364(13) . ?
C97 N4 1.303(12) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C96 N4 1.39(2) . ?
N4 C98 1.476(13) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1C C107 1.496(18) . ?
C107 C104 1.3900 . ?
C107 C1B 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C1B 1.3900 . ?
C1B H1B 0.9500 . ?
Cr1 F1 1.96(2) . ?
Cr1 F11 1.96(2) . ?
Cr1 F38 2.221(16) . ?
Cr1 O1 1.98(2) . ?
Cr1 O3 2.06(3) . ?
Cr1 O36 2.03(3) . ?
Cr2 F1 1.94(4) . ?
Cr2 F2 1.92(4) . ?
Cr2 O2 1.94(3) . ?
Cr2 O4 1.89(4) . ?
Cr2 O5 1.87(3) . ?
Cr2 O7 2.02(4) . ?
Cr3 F2 1.89(3) . ?
Cr3 F3 1.85(3) . ?
Cr3 O6 1.94(3) . ?
Cr3 O8 1.90(4) . ?
Cr3 O9 1.94(3) . ?
Cr3 O11 1.91(4) . ?
Cr4 F3 1.91(3) . ?
Cr4 F4 1.82(3) . ?
Cr4 O10 1.96(3) . ?
Cr4 O12 2.01(3) . ?
Cr4 O13 1.91(3) . ?
Cr4 O15 2.00(3) . ?
Zn6 Cr5 2.97(2) . ?
Zn6 F5 2.23(2) . ?
Zn6 F7 2.03(2) . ?
Zn6 F37 1.720(14) . ?
Zn6 O18 2.05(2) . ?
Zn6 O19 2.010(19) . ?
Zn6 O21 1.98(3) . ?
Cr7 F7 1.87(4) . ?
Cr7 F8 1.94(4) . ?
Cr7 O20 1.96(3) . ?
Cr7 O22 2.01(4) . ?
Cr7 O23 2.04(3) . ?
Cr7 O25 1.95(4) . ?
Cr8 F8 1.95(3) . ?
Cr8 F9 2.00(3) . ?
Cr8 O24 1.95(3) . ?
Cr8 O26 2.00(4) . ?
Cr8 O27 1.95(3) . ?
Cr8 O29 2.01(4) . ?
Cr9 F9 1.95(3) . ?
Cr9 F10 1.98(3) . ?
Cr9 O28 1.96(3) . ?
Cr9 O30 1.95(3) . ?
Cr9 O31 1.95(3) . ?
Cr9 O33 1.92(3) . ?
Zn10 F10 1.98(3) . ?
Zn10 F11 2.227(19) . ?
Zn10 F38 1.826(19) . ?
Zn10 O32 1.948(18) . ?
Zn10 O34 1.88(2) . ?
Zn10 O35 1.96(2) . ?
Cr5 F4 2.04(3) . ?
Cr5 F5 1.79(2) . ?
Cr5 F37 2.06(2) . ?
Cr5 O14 2.02(2) . ?
Cr5 O16 2.06(3) . ?
Cr5 O17 2.01(3) . ?
O1 C1 1.252(11) . ?
O2 C1 1.256(10) . ?
C1 C2 1.532(10) . ?
C2 C3 1.513(12) . ?
C2 C4 1.542(13) . ?
C2 C5 1.533(12) . ?
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 1.265(11) . ?
O4 C6 1.266(11) . ?
C6 C7 1.509(11) . ?
C7 C8 1.538(12) . ?
C7 C9 1.517(12) . ?
C7 C10 1.539(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 1.250(11) . ?
O6 C11 1.245(11) . ?
C11 C12 1.522(10) . ?
C12 C13 1.517(13) . ?
C12 C14 1.520(13) . ?
C12 C15 1.528(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 . ?
O7 C16 1.253(11) . ?
O8 C16 1.243(11) . ?
C16 C17 1.518(12) . ?
C17 C18 1.520(13) . ?
C17 C19 1.517(13) . ?
C17 C20 1.538(14) . ?
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 1.250(10) . ?
O10 C21 1.219(10) . ?
C21 C22 1.525(10) . ?
C22 C23 1.513(13) . ?
C22 C24 1.494(11) . ?
C22 C25 1.546(13) . ?
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 1.264(11) . ?
O12 C26 1.260(11) . ?
C26 C27 1.518(12) . ?
C27 C28 1.516(14) . ?
C27 C29 1.525(13) . ?
C27 C30 1.525(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 . ?
O13 C31 1.279(12) . ?
O14 C31 1.248(11) . ?
C31 C32 1.514(11) . ?
C32 C33 1.487(13) . ?
C32 C34 1.528(14) . ?
C32 C35 1.527(14) . ?
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 1.264(11) . ?
O16 C36 1.251(11) . ?
C36 C37 1.514(11) . ?
C37 C38 1.546(12) . ?
C37 C39 1.507(12) . ?
C37 C40 1.521(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 . ?
O17 C41 1.263(10) . ?
O18 C41 1.246(10) . ?
C41 C42 1.523(11) . ?
C42 C43 1.537(13) . ?
C42 C44 1.519(13) . ?
C42 C45 1.536(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O19 C46 1.254(12) . ?
O20 C46 1.264(11) . ?
C46 C47 1.524(12) . ?
C47 C48 1.523(13) . ?
C47 C49 1.480(14) . ?
C47 C50 1.550(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O21 C51 1.264(11) . ?
O22 C51 1.253(11) . ?
C51 C52 1.511(12) . ?
C52 C53 1.527(13) . ?
C52 C54 1.508(13) . ?
C52 C55 1.557(13) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O23 C56 1.252(12) . ?
O24 C56 1.253(12) . ?
C56 C57 1.527(11) . ?
C57 C58 1.503(13) . ?
C57 C59 1.518(14) . ?
C57 C60 1.533(14) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O25 C61 1.275(11) . ?
O26 C61 1.249(11) . ?
C61 C62 1.522(12) . ?
C62 C63 1.528(13) . ?
C62 C64 1.516(13) . ?
C62 C65 1.537(14) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O27 C66 1.261(11) . ?
O28 C66 1.241(11) . ?
C66 C67 1.536(11) . ?
C67 C68 1.506(13) . ?
C67 C69 1.498(13) . ?
C67 C70 1.564(14) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O29 C71 1.253(12) . ?
O30 C71 1.242(11) . ?
C71 C72 1.530(12) . ?
C72 C73 1.521(14) . ?
C72 C74 1.522(14) . ?
C72 C75 1.510(13) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O31 C76 1.285(11) . ?
O32 C76 1.249(11) . ?
C76 C77 1.519(11) . ?
C77 C78 1.490(12) . ?
C77 C79 1.519(12) . ?
C77 C80 1.540(13) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O33 C81 1.281(11) . ?
O34 C81 1.255(11) . ?
C81 C82 1.512(11) . ?
C82 C83 1.539(13) . ?
C82 C84 1.511(13) . ?
C82 C85 1.518(13) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
O35 C86 1.241(11) . ?
O36 C86 1.252(11) . ?
C86 C87 1.521(12) . ?
C87 C88 1.518(13) . ?
C87 C89 1.534(13) . ?
C87 C90 1.538(13) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C3Q C3S 1.3900 . ?
C3Q C3X 1.3900 . ?
C3Q C3Y 1.51(2) . ?
C3S H3S 0.9500 . ?
C3S C3U 1.3900 . ?
C3U H3U 0.9500 . ?
C3U C3V 1.3900 . ?
C3V H3V 0.9500 . ?
C3V C3W 1.3900 . ?
C3W H3W 0.9500 . ?
C3W C3X 1.3900 . ?
C3X H3X 0.9500 . ?
C3Y H3YA 0.9800 . ?
C3Y H3YB 0.9800 . ?
C3Y H3YC 0.9800 . ?
N5 C110 1.144(18) . ?
C110 C111 1.448(18) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C91 N1 H1 125.1 . . ?
C91 N1 C92 109.8(8) . . ?
C92 N1 H1 125.1 . . ?
C91 C93 H93 126.6 . . ?
C91 C93 N2 106.9(7) . . ?
N2 C93 H93 126.6 . . ?
N1 C91 C93 110.0(8) . . ?
N1 C91 H91 125.0 . . ?
C93 C91 H91 125.0 . . ?
N1 C92 H92 127.2 . . ?
N1 C92 N2 105.7(18) . . ?
N2 C92 H92 127.2 . . ?
C93 N2 C92 108(2) . . ?
C93 N2 C94 122.6(8) . . ?
C92 N2 C94 130(2) . . ?
N2 C94 H94A 109.5 . . ?
N2 C94 H94B 109.5 . . ?
N2 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C109 C103 H10D 109.5 . . ?
C109 C103 H10E 109.5 . . ?
C109 C103 H10F 109.5 . . ?
C108 C109 C103 120.1(8) . . ?
C108 C109 C101 120.0 . . ?
C101 C109 C103 119.9(8) . . ?
C109 C108 H108 120.0 . . ?
C99 C108 C109 120.0 . . ?
C99 C108 H108 120.0 . . ?
C108 C99 H99 120.0 . . ?
C102 C99 C108 120.0 . . ?
C102 C99 H99 120.0 . . ?
C99 C102 H102 120.0 . . ?
C99 C102 C100 120.0 . . ?
C100 C102 H102 120.0 . . ?
C102 C100 H100 120.0 . . ?
C101 C100 C102 120.0 . . ?
C101 C100 H100 120.0 . . ?
C109 C101 H101 120.0 . . ?
C100 C101 C109 120.0 . . ?
C100 C101 H101 120.0 . . ?
C95 N3 H3 125.7 . . ?
C95 N3 C96 108.6(9) . . ?
C96 N3 H3 125.7 . . ?
C95 C97 H97 125.6 . . ?
N4 C97 H97 125.6 . . ?
N4 C97 C95 108.9(10) . . ?
N3 C95 C97 108.2(10) . . ?
N3 C95 H95 125.9 . . ?
C97 C95 H95 125.9 . . ?
N3 C96 H96 126.7 . . ?
N3 C96 N4 107(2) . . ?
N4 C96 H96 126.7 . . ?
C97 N4 C96 108(2) . . ?
C97 N4 C98 125.4(11) . . ?
C96 N4 C98 127(2) . . ?
N4 C98 H98A 109.5 . . ?
N4 C98 H98B 109.5 . . ?
N4 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C107 C1C H1CA 109.5 . . ?
C107 C1C H1CB 109.5 . . ?
C107 C1C H1CC 109.5 . . ?
C104 C107 C1C 120.5(8) . . ?
C104 C107 C1B 120.0 . . ?
C1B C107 C1C 119.5(8) . . ?
C107 C104 H104 120.0 . . ?
C107 C104 C105 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 120.0 . . ?
C1A C106 C105 120.0 . . ?
C1A C106 H106 120.0 . . ?
C106 C1A H1A 120.0 . . ?
C106 C1A C1B 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C107 C1B H1B 120.0 . . ?
C1A C1B C107 120.0 . . ?
C1A C1B H1B 120.0 . . ?
F1 Cr1 F38 165.1(11) . . ?
F1 Cr1 O1 98.3(11) . . ?
F1 Cr1 O3 96.8(12) . . ?
F1 Cr1 O36 92.4(11) . . ?
F11 Cr1 F1 89.4(10) . . ?
F11 Cr1 F38 76.7(8) . . ?
F11 Cr1 O1 172.2(9) . . ?
F11 Cr1 O3 91.4(11) . . ?
F11 Cr1 O36 94.6(10) . . ?
O1 Cr1 F38 95.5(7) . . ?
O1 Cr1 O3 88.4(14) . . ?
O1 Cr1 O36 84.4(14) . . ?
O3 Cr1 F38 89.2(8) . . ?
O36 Cr1 F38 83.3(8) . . ?
O36 Cr1 O3 169.1(10) . . ?
F1 Cr2 O2 94.9(16) . . ?
F1 Cr2 O7 86.5(15) . . ?
F2 Cr2 F1 88.2(17) . . ?
F2 Cr2 O2 175(2) . . ?
F2 Cr2 O7 92.2(17) . . ?
O2 Cr2 O7 84.5(14) . . ?
O4 Cr2 F1 93.7(16) . . ?
O4 Cr2 F2 98.5(19) . . ?
O4 Cr2 O2 84.8(16) . . ?
O4 Cr2 O7 169.3(19) . . ?
O5 Cr2 F1 176(2) . . ?
O5 Cr2 F2 92.6(15) . . ?
O5 Cr2 O2 84.1(14) . . ?
O5 Cr2 O4 89.7(17) . . ?
O5 Cr2 O7 90.0(17) . . ?
F2 Cr3 O6 91.2(15) . . ?
F2 Cr3 O8 89.4(18) . . ?
F2 Cr3 O9 175(2) . . ?
F2 Cr3 O11 90.7(17) . . ?
F3 Cr3 F2 91.3(17) . . ?
F3 Cr3 O6 176(2) . . ?
F3 Cr3 O8 83.9(16) . . ?
F3 Cr3 O9 92.0(14) . . ?
F3 Cr3 O11 93.7(16) . . ?
O8 Cr3 O6 92.4(15) . . ?
O8 Cr3 O9 86.7(15) . . ?
O8 Cr3 O11 177.6(19) . . ?
O9 Cr3 O6 85.2(13) . . ?
O11 Cr3 O6 90.0(16) . . ?
O11 Cr3 O9 93.4(15) . . ?
F3 Cr4 O10 86.6(13) . . ?
F3 Cr4 O12 91.6(16) . . ?
F3 Cr4 O15 86.1(13) . . ?
F4 Cr4 F3 92.6(16) . . ?
F4 Cr4 O10 176.7(19) . . ?
F4 Cr4 O12 92.2(14) . . ?
F4 Cr4 O13 94.7(14) . . ?
F4 Cr4 O15 90.5(15) . . ?
O10 Cr4 O12 91.0(13) . . ?
O10 Cr4 O15 86.2(12) . . ?
O13 Cr4 F3 172.0(19) . . ?
O13 Cr4 O10 85.9(13) . . ?
O13 Cr4 O12 91.5(13) . . ?
O13 Cr4 O15 90.5(14) . . ?
O15 Cr4 O12 176.5(16) . . ?
F5 Zn6 Cr5 36.9(6) . . ?
F7 Zn6 Cr5 120.3(9) . . ?
F7 Zn6 F5 85.6(9) . . ?
F7 Zn6 O18 79.0(9) . . ?
F37 Zn6 Cr5 42.4(6) . . ?
F37 Zn6 F5 77.0(8) . . ?
F37 Zn6 F7 162.5(11) . . ?
F37 Zn6 O18 96.7(8) . . ?
F37 Zn6 O19 99.1(8) . . ?
F37 Zn6 O21 100.7(10) . . ?
O18 Zn6 Cr5 78.3(7) . . ?
O18 Zn6 F5 81.7(8) . . ?
O19 Zn6 Cr5 136.8(9) . . ?
O19 Zn6 F5 171.4(13) . . ?
O19 Zn6 F7 97.9(10) . . ?
O19 Zn6 O18 91.2(13) . . ?
O21 Zn6 Cr5 106.2(10) . . ?
O21 Zn6 F5 89.4(10) . . ?
O21 Zn6 F7 80.4(10) . . ?
O21 Zn6 O18 158.1(8) . . ?
O21 Zn6 O19 98.9(14) . . ?
F7 Cr7 F8 85.7(17) . . ?
F7 Cr7 O20 91.8(16) . . ?
F7 Cr7 O22 89.4(16) . . ?
F7 Cr7 O23 177(2) . . ?
F7 Cr7 O25 90.4(15) . . ?
F8 Cr7 O20 175(2) . . ?
F8 Cr7 O22 82.9(17) . . ?
F8 Cr7 O23 94.0(15) . . ?
F8 Cr7 O25 86.1(17) . . ?
O20 Cr7 O22 101.5(17) . . ?
O20 Cr7 O23 88.7(14) . . ?
O22 Cr7 O23 87.9(16) . . ?
O25 Cr7 O20 89.5(15) . . ?
O25 Cr7 O22 169.0(18) . . ?
O25 Cr7 O23 92.3(17) . . ?
F8 Cr8 F9 87.3(16) . . ?
F8 Cr8 O24 90.8(14) . . ?
F8 Cr8 O26 93.4(18) . . ?
F8 Cr8 O27 176(2) . . ?
F8 Cr8 O29 87.9(16) . . ?
F9 Cr8 O26 93.4(16) . . ?
F9 Cr8 O29 87.3(14) . . ?
O24 Cr8 F9 173(2) . . ?
O24 Cr8 O26 93.5(14) . . ?
O24 Cr8 O27 86.7(13) . . ?
O24 Cr8 O29 85.8(15) . . ?
O26 Cr8 O29 178.6(19) . . ?
O27 Cr8 F9 94.9(13) . . ?
O27 Cr8 O26 89.4(14) . . ?
O27 Cr8 O29 89.3(14) . . ?
F9 Cr9 F10 84.3(14) . . ?
F9 Cr9 O28 95.2(13) . . ?
O28 Cr9 F10 178(2) . . ?
O30 Cr9 F9 89.8(15) . . ?
O30 Cr9 F10 87.5(13) . . ?
O30 Cr9 O28 91.0(13) . . ?
O31 Cr9 F9 176.1(19) . . ?
O31 Cr9 F10 94.1(13) . . ?
O31 Cr9 O28 86.2(13) . . ?
O31 Cr9 O30 86.5(12) . . ?
O33 Cr9 F9 93.5(13) . . ?
O33 Cr9 F10 92.8(14) . . ?
O33 Cr9 O28 88.8(13) . . ?
O33 Cr9 O30 176.7(18) . . ?
O33 Cr9 O31 90.2(14) . . ?
F10 Zn10 F11 85.4(8) . . ?
F38 Zn10 F10 164.3(10) . . ?
F38 Zn10 F11 79.2(8) . . ?
F38 Zn10 O32 91.7(8) . . ?
F38 Zn10 O34 92.1(11) . . ?
F38 Zn10 O35 90.9(11) . . ?
O32 Zn10 F10 103.9(9) . . ?
O32 Zn10 F11 169.5(11) . . ?
O32 Zn10 O35 92.4(9) . . ?
O34 Zn10 F10 91.0(11) . . ?
O34 Zn10 F11 90.0(11) . . ?
O34 Zn10 O32 85.0(11) . . ?
O34 Zn10 O35 176.1(11) . . ?
O35 Zn10 F10 86.7(11) . . ?
O35 Zn10 F11 93.0(10) . . ?
F4 Cr5 Zn6 138.4(9) . . ?
F4 Cr5 F37 172.7(11) . . ?
F4 Cr5 O16 88.7(12) . . ?
F5 Cr5 Zn6 48.5(8) . . ?
F5 Cr5 F4 92.3(11) . . ?
F5 Cr5 F37 80.4(10) . . ?
F5 Cr5 O14 174.7(17) . . ?
F5 Cr5 O16 88.8(14) . . ?
F5 Cr5 O17 88.0(12) . . ?
F37 Cr5 Zn6 34.3(5) . . ?
F37 Cr5 O16 92.3(12) . . ?
O14 Cr5 Zn6 129.4(9) . . ?
O14 Cr5 F4 88.2(10) . . ?
O14 Cr5 F37 98.9(9) . . ?
O14 Cr5 O16 96.5(11) . . ?
O16 Cr5 Zn6 101.7(9) . . ?
O17 Cr5 Zn6 80.2(8) . . ?
O17 Cr5 F4 85.9(12) . . ?
O17 Cr5 F37 92.6(11) . . ?
O17 Cr5 O14 86.7(10) . . ?
O17 Cr5 O16 173.6(13) . . ?
Cr2 F1 Cr1 116.4(16) . . ?
Cr3 F2 Cr2 124(2) . . ?
Cr3 F3 Cr4 124.7(17) . . ?
Cr4 F4 Cr5 125.7(16) . . ?
Cr5 F5 Zn6 94.6(11) . . ?
Cr7 F7 Zn6 120.4(16) . . ?
Cr7 F8 Cr8 121(2) . . ?
Cr9 F9 Cr8 120.0(15) . . ?
Cr9 F10 Zn10 115.3(14) . . ?
Cr1 F11 Zn10 96.2(10) . . ?
Zn6 F37 Cr5 103.2(9) . . ?
Zn10 F38 Cr1 100.5(9) . . ?
C1 O1 Cr1 131.6(14) . . ?
C1 O2 Cr2 132.5(16) . . ?
O1 C1 O2 125.4(13) . . ?
O1 C1 C2 119.9(11) . . ?
O2 C1 C2 114.7(11) . . ?
C1 C2 C4 108.1(11) . . ?
C1 C2 C5 109.3(9) . . ?
C3 C2 C1 106.9(11) . . ?
C3 C2 C4 113.0(12) . . ?
C3 C2 C5 111.5(10) . . ?
C5 C2 C4 108.0(12) . . ?
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 122.2(14) . . ?
C6 O4 Cr2 139.5(18) . . ?
O3 C6 O4 124.0(15) . . ?
O3 C6 C7 117.0(13) . . ?
O4 C6 C7 116.2(12) . . ?
C6 C7 C8 109.6(11) . . ?
C6 C7 C9 113.5(12) . . ?
C6 C7 C10 107.0(11) . . ?
C8 C7 C10 108.4(10) . . ?
C9 C7 C8 108.0(12) . . ?
C9 C7 C10 110.2(12) . . ?
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 137.7(17) . . ?
C11 O6 Cr3 134.7(14) . . ?
O5 C11 C12 117.3(12) . . ?
O6 C11 O5 123.0(14) . . ?
O6 C11 C12 119.5(11) . . ?
C11 C12 C15 109.0(10) . . ?
C13 C12 C11 109.3(12) . . ?
C13 C12 C14 108.1(11) . . ?
C13 C12 C15 113.7(13) . . ?
C14 C12 C11 106.7(12) . . ?
C14 C12 C15 109.8(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 O7 Cr2 127.0(15) . . ?
C16 O8 Cr3 139.4(16) . . ?
O7 C16 C17 120.4(12) . . ?
O8 C16 O7 127.6(14) . . ?
O8 C16 C17 111.9(12) . . ?
C16 C17 C18 108.8(12) . . ?
C16 C17 C20 108.2(12) . . ?
C18 C17 C20 107.1(13) . . ?
C19 C17 C16 108.8(13) . . ?
C19 C17 C18 114.0(13) . . ?
C19 C17 C20 109.8(13) . . ?
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 Cr3 134.2(14) . . ?
C21 O10 Cr4 131.6(15) . . ?
O9 C21 C22 115.8(10) . . ?
O10 C21 O9 124.1(12) . . ?
O10 C21 C22 119.1(11) . . ?
C21 C22 C25 109.5(12) . . ?
C23 C22 C21 109.5(11) . . ?
C23 C22 C25 106.0(13) . . ?
C24 C22 C21 108.6(8) . . ?
C24 C22 C23 111.2(11) . . ?
C24 C22 C25 112.0(11) . . ?
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 Cr3 131.1(15) . . ?
C26 O12 Cr4 131.1(16) . . ?
O11 C26 C27 115.6(13) . . ?
O12 C26 O11 122.1(15) . . ?
O12 C26 C27 117.5(13) . . ?
C26 C27 C29 110.4(13) . . ?
C26 C27 C30 110.2(13) . . ?
C28 C27 C26 109.2(12) . . ?
C28 C27 C29 104.4(14) . . ?
C28 C27 C30 109.7(14) . . ?
C29 C27 C30 112.7(14) . . ?
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 Cr4 135.8(15) . . ?
C31 O14 Cr5 134.0(13) . . ?
O13 C31 C32 115.9(12) . . ?
O14 C31 O13 124.1(14) . . ?
O14 C31 C32 119.2(12) . . ?
C31 C32 C34 106.6(14) . . ?
C31 C32 C35 112.0(13) . . ?
C33 C32 C31 111.4(12) . . ?
C33 C32 C34 103.6(13) . . ?
C33 C32 C35 114.8(15) . . ?
C35 C32 C34 107.6(14) . . ?
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 Cr4 131.6(15) . . ?
C36 O16 Cr5 129.7(15) . . ?
O15 C36 C37 115.8(12) . . ?
O16 C36 O15 125.0(15) . . ?
O16 C36 C37 118.9(13) . . ?
C36 C37 C38 106.6(13) . . ?
C36 C37 C40 111.5(12) . . ?
C39 C37 C36 112.2(12) . . ?
C39 C37 C38 107.6(11) . . ?
C39 C37 C40 110.6(13) . . ?
C40 C37 C38 108.1(12) . . ?
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 . . ?
C41 O17 Cr5 127.7(13) . . ?
C41 O18 Zn6 127.9(12) . . ?
O17 C41 C42 117.0(11) . . ?
O18 C41 O17 123.8(12) . . ?
O18 C41 C42 118.7(11) . . ?
C41 C42 C43 106.0(13) . . ?
C41 C42 C45 111.1(11) . . ?
C44 C42 C41 110.5(10) . . ?
C44 C42 C43 112.8(13) . . ?
C44 C42 C45 108.7(13) . . ?
C45 C42 C43 107.8(13) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O19 Zn6 127.2(16) . . ?
C46 O20 Cr7 133.5(17) . . ?
O19 C46 O20 126.4(15) . . ?
O19 C46 C47 117.5(14) . . ?
O20 C46 C47 115.7(13) . . ?
C46 C47 C50 110.7(14) . . ?
C48 C47 C46 111.3(14) . . ?
C48 C47 C50 105.9(15) . . ?
C49 C47 C46 109.7(13) . . ?
C49 C47 C48 113.4(16) . . ?
C49 C47 C50 105.7(14) . . ?
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 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O21 Zn6 131.1(19) . . ?
C51 O22 Cr7 131.9(16) . . ?
O21 C51 C52 119.0(14) . . ?
O22 C51 O21 124.8(15) . . ?
O22 C51 C52 115.6(13) . . ?
C51 C52 C53 109.5(14) . . ?
C51 C52 C55 106.9(14) . . ?
C53 C52 C55 107.5(13) . . ?
C54 C52 C51 111.6(14) . . ?
C54 C52 C53 109.4(15) . . ?
C54 C52 C55 111.8(15) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 O23 Cr7 131.1(18) . . ?
C56 O24 Cr8 127.6(16) . . ?
O23 C56 O24 126.7(15) . . ?
O23 C56 C57 118.7(14) . . ?
O24 C56 C57 114.4(13) . . ?
C56 C57 C60 108.8(14) . . ?
C58 C57 C56 110.7(12) . . ?
C58 C57 C59 110.3(14) . . ?
C58 C57 C60 110.3(15) . . ?
C59 C57 C56 109.1(14) . . ?
C59 C57 C60 107.4(14) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 O25 Cr7 132.0(15) . . ?
C61 O26 Cr8 130.1(16) . . ?
O25 C61 C62 113.4(12) . . ?
O26 C61 O25 123.6(14) . . ?
O26 C61 C62 123.0(13) . . ?
C61 C62 C63 109.6(14) . . ?
C61 C62 C65 109.2(14) . . ?
C63 C62 C65 106.1(15) . . ?
C64 C62 C61 109.8(13) . . ?
C64 C62 C63 111.5(15) . . ?
C64 C62 C65 110.6(14) . . ?
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 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 O27 Cr8 133.9(14) . . ?
C66 O28 Cr9 130.0(15) . . ?
O27 C66 C67 116.2(11) . . ?
O28 C66 O27 125.9(13) . . ?
O28 C66 C67 115.6(12) . . ?
C66 C67 C70 108.0(12) . . ?
C68 C67 C66 109.8(13) . . ?
C68 C67 C70 106.1(13) . . ?
C69 C67 C66 108.4(12) . . ?
C69 C67 C68 114.4(15) . . ?
C69 C67 C70 110.0(14) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 O29 Cr8 124.5(14) . . ?
C71 O30 Cr9 137.6(16) . . ?
O29 C71 C72 115.0(13) . . ?
O30 C71 O29 125.8(15) . . ?
O30 C71 C72 113.3(13) . . ?
C73 C72 C71 108.3(14) . . ?
C73 C72 C74 109.5(15) . . ?
C74 C72 C71 107.1(12) . . ?
C75 C72 C71 107.1(14) . . ?
C75 C72 C73 112.8(16) . . ?
C75 C72 C74 111.8(15) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 O31 Cr9 135.5(14) . . ?
C76 O32 Zn10 128.4(12) . . ?
O31 C76 C77 114.6(11) . . ?
O32 C76 O31 125.0(13) . . ?
O32 C76 C77 120.4(11) . . ?
C76 C77 C80 107.5(11) . . ?
C78 C77 C76 108.4(12) . . ?
C78 C77 C79 113.7(12) . . ?
C78 C77 C80 109.5(11) . . ?
C79 C77 C76 110.5(11) . . ?
C79 C77 C80 107.2(12) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 O33 Cr9 134.7(13) . . ?
C81 O34 Zn10 136.2(13) . . ?
O33 C81 C82 119.0(12) . . ?
O34 C81 O33 122.0(14) . . ?
O34 C81 C82 118.2(12) . . ?
C81 C82 C83 106.5(13) . . ?
C81 C82 C85 112.8(13) . . ?
C84 C82 C81 112.3(12) . . ?
C84 C82 C83 107.0(14) . . ?
C84 C82 C85 110.6(14) . . ?
C85 C82 C83 107.3(13) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 O35 Zn10 127.9(14) . . ?
C86 O36 Cr1 129.8(15) . . ?
O35 C86 O36 127.7(14) . . ?
O35 C86 C87 117.2(13) . . ?
O36 C86 C87 114.7(13) . . ?
C86 C87 C89 109.2(12) . . ?
C86 C87 C90 107.9(13) . . ?
C88 C87 C86 108.1(11) . . ?
C88 C87 C89 116.2(15) . . ?
C88 C87 C90 108.0(14) . . ?
C89 C87 C90 107.2(13) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C3S C3Q C3X 120.0 . . ?
C3S C3Q C3Y 118.8(8) . . ?
C3X C3Q C3Y 121.2(8) . . ?
C3Q C3S H3S 120.0 . . ?
C3Q C3S C3U 120.0 . . ?
C3U C3S H3S 120.0 . . ?
C3S C3U H3U 120.0 . . ?
C3S C3U C3V 120.0 . . ?
C3V C3U H3U 120.0 . . ?
C3U C3V H3V 120.0 . . ?
C3W C3V C3U 120.0 . . ?
C3W C3V H3V 120.0 . . ?
C3V C3W H3W 120.0 . . ?
C3V C3W C3X 120.0 . . ?
C3X C3W H3W 120.0 . . ?
C3Q C3X H3X 120.0 . . ?
C3W C3X C3Q 120.0 . . ?
C3W C3X H3X 120.0 . . ?
C3Q C3Y H3YA 109.5 . . ?
C3Q C3Y H3YB 109.5 . . ?
C3Q C3Y H3YC 109.5 . . ?
H3YA C3Y H3YB 109.5 . . ?
H3YA C3Y H3YC 109.5 . . ?
H3YB C3Y H3YC 109.5 . . ?
N5 C110 C111 171(5) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C92 N2 C93 0(2) . . . . ?
N1 C92 N2 C94 180.0(12) . . . . ?
C91 N1 C92 N2 -2(2) . . . . ?
C91 C93 N2 C92 1.6(17) . . . . ?
C91 C93 N2 C94 -178.3(11) . . . . ?
C92 N1 C91 C93 2.9(17) . . . . ?
N2 C93 C91 N1 -2.8(12) . . . . ?
C103 C109 C108 C99 177.9(13) . . . . ?
C103 C109 C101 C100 -177.9(13) . . . . ?
C109 C108 C99 C102 0.0 . . . . ?
C108 C109 C101 C100 0.0 . . . . ?
C108 C99 C102 C100 0.0 . . . . ?
C99 C102 C100 C101 0.0 . . . . ?
C102 C100 C101 C109 0.0 . . . . ?
C101 C109 C108 C99 0.0 . . . . ?
N3 C96 N4 C97 0(3) . . . . ?
N3 C96 N4 C98 -176.4(16) . . . . ?
C95 N3 C96 N4 0(3) . . . . ?
C95 C97 N4 C96 0(2) . . . . ?
C95 C97 N4 C98 176.5(14) . . . . ?
C96 N3 C95 C97 0(2) . . . . ?
N4 C97 C95 N3 0.0(16) . . . . ?
C1C C107 C104 C105 179.9(8) . . . . ?
C1C C107 C1B C1A -179.9(8) . . . . ?
C107 C104 C105 C106 0.0 . . . . ?
C104 C107 C1B C1A 0.0 . . . . ?
C104 C105 C106 C1A 0.0 . . . . ?
C105 C106 C1A C1B 0.0 . . . . ?
C106 C1A C1B C107 0.0 . . . . ?
C1B C107 C104 C105 0.0 . . . . ?
Cr1 O1 C1 O2 -13(5) . . . . ?
Cr1 O1 C1 C2 169(2) . . . . ?
Cr1 O3 C6 O4 9(3) . . . . ?
Cr1 O3 C6 C7 168.9(14) . . . . ?
Cr1 O36 C86 O35 3(3) . . . . ?
Cr1 O36 C86 C87 175.4(15) . . . . ?
Cr2 O2 C1 O1 -11(4) . . . . ?
Cr2 O2 C1 C2 167.9(19) . . . . ?
Cr2 O4 C6 O3 -40(4) . . . . ?
Cr2 O4 C6 C7 159(2) . . . . ?
Cr2 O5 C11 O6 12(5) . . . . ?
Cr2 O5 C11 C12 -174(3) . . . . ?
Cr2 O7 C16 O8 2(4) . . . . ?
Cr2 O7 C16 C17 -172.7(17) . . . . ?
Cr3 O6 C11 O5 2(4) . . . . ?
Cr3 O6 C11 C12 -171.8(19) . . . . ?
Cr3 O8 C16 O7 3(5) . . . . ?
Cr3 O8 C16 C17 178.3(19) . . . . ?
Cr3 O9 C21 O10 -7(3) . . . . ?
Cr3 O9 C21 C22 161.9(18) . . . . ?
Cr3 O11 C26 O12 12(4) . . . . ?
Cr3 O11 C26 C27 167.4(17) . . . . ?
Cr4 O10 C21 O9 -23(3) . . . . ?
Cr4 O10 C21 C22 168.9(15) . . . . ?
Cr4 O12 C26 O11 -42(4) . . . . ?
Cr4 O12 C26 C27 163.1(16) . . . . ?
Cr4 O13 C31 O14 18(4) . . . . ?
Cr4 O13 C31 C32 -172.1(18) . . . . ?
Cr4 O15 C36 O16 38(4) . . . . ?
Cr4 O15 C36 C37 -148.1(17) . . . . ?
Zn6 O18 C41 O17 20(3) . . . . ?
Zn6 O18 C41 C42 -168.0(14) . . . . ?
Zn6 O19 C46 O20 21(5) . . . . ?
Zn6 O19 C46 C47 -152(2) . . . . ?
Zn6 O21 C51 O22 32(5) . . . . ?
Zn6 O21 C51 C52 -157.2(17) . . . . ?
Cr7 O20 C46 O19 16(5) . . . . ?
Cr7 O20 C46 C47 -170.8(19) . . . . ?
Cr7 O22 C51 O21 -1(5) . . . . ?
Cr7 O22 C51 C52 -171.7(19) . . . . ?
Cr7 O23 C56 O24 -17(6) . . . . ?
Cr7 O23 C56 C57 157(2) . . . . ?
Cr7 O25 C61 O26 -16(4) . . . . ?
Cr7 O25 C61 C62 166.9(17) . . . . ?
Cr8 O24 C56 O23 -24(5) . . . . ?
Cr8 O24 C56 C57 161.9(17) . . . . ?
Cr8 O26 C61 O25 -26(4) . . . . ?
Cr8 O26 C61 C62 150.6(19) . . . . ?
Cr8 O27 C66 O28 33(3) . . . . ?
Cr8 O27 C66 C67 -165.6(18) . . . . ?
Cr8 O29 C71 O30 39(4) . . . . ?
Cr8 O29 C71 C72 -170.0(16) . . . . ?
Cr9 O28 C66 O27 -1(3) . . . . ?
Cr9 O28 C66 C67 -162.8(15) . . . . ?
Cr9 O30 C71 O29 -15(4) . . . . ?
Cr9 O30 C71 C72 -166.3(17) . . . . ?
Cr9 O31 C76 O32 15(4) . . . . ?
Cr9 O31 C76 C77 -164.4(18) . . . . ?
Cr9 O33 C81 O34 18(4) . . . . ?
Cr9 O33 C81 C82 -173.1(16) . . . . ?
Zn10 O32 C76 O31 14(4) . . . . ?
Zn10 O32 C76 C77 -166.7(16) . . . . ?
Zn10 O34 C81 O33 -3(5) . . . . ?
Zn10 O34 C81 C82 -172.5(18) . . . . ?
Zn10 O35 C86 O36 2(3) . . . . ?
Zn10 O35 C86 C87 -169.6(14) . . . . ?
Cr5 O14 C31 O13 1(4) . . . . ?
Cr5 O14 C31 C32 -169.1(16) . . . . ?
Cr5 O16 C36 O15 -35(5) . . . . ?
Cr5 O16 C36 C37 152.0(19) . . . . ?
Cr5 O17 C41 O18 -13(3) . . . . ?
Cr5 O17 C41 C42 175.2(13) . . . . ?
F1 Cr2 O4 C6 13(3) . . . . ?
F2 Cr2 O4 C6 -75(3) . . . . ?
F2 Cr2 O5 C11 6(4) . . . . ?
F2 Cr3 F3 Cr4 -141(2) . . . . ?
F2 Cr3 O8 C16 18(3) . . . . ?
F3 Cr3 F2 Cr2 -131(2) . . . . ?
F3 Cr3 O8 C16 109(3) . . . . ?
F3 Cr4 F4 Cr5 137.2(18) . . . . ?
F4 Cr5 F5 Zn6 -164.4(11) . . . . ?
F5 Zn6 F37 Cr5 15.5(11) . . . . ?
F7 Zn6 F37 Cr5 10(4) . . . . ?
F8 Cr7 F7 Zn6 -138.6(19) . . . . ?
F10 Zn10 F38 Cr1 8(6) . . . . ?
F10 Zn10 O34 C81 -32(3) . . . . ?
F11 Zn10 F38 Cr1 19.5(10) . . . . ?
F11 Zn10 O34 C81 -117(3) . . . . ?
F37 Cr5 F5 Zn6 14.3(10) . . . . ?
F38 Zn10 O34 C81 163(3) . . . . ?
O1 C1 C2 C3 91(3) . . . . ?
O1 C1 C2 C4 -31(3) . . . . ?
O1 C1 C2 C5 -148(2) . . . . ?
O2 Cr2 O4 C6 108(3) . . . . ?
O2 Cr2 O5 C11 -171(4) . . . . ?
O2 C1 C2 C3 -87.6(19) . . . . ?
O2 C1 C2 C4 150.5(19) . . . . ?
O2 C1 C2 C5 33(2) . . . . ?
O3 C6 C7 C8 143(2) . . . . ?
O3 C6 C7 C9 22(2) . . . . ?
O3 C6 C7 C10 -100(2) . . . . ?
O4 Cr2 O5 C11 104(4) . . . . ?
O4 C6 C7 C8 -55(2) . . . . ?
O4 C6 C7 C9 -176.4(19) . . . . ?
O4 C6 C7 C10 62(2) . . . . ?
O5 Cr2 O4 C6 -168(3) . . . . ?
O5 C11 C12 C13 44(3) . . . . ?
O5 C11 C12 C14 -73(3) . . . . ?
O5 C11 C12 C15 168(2) . . . . ?
O6 Cr3 F2 Cr2 45(3) . . . . ?
O6 Cr3 O8 C16 -74(3) . . . . ?
O6 C11 C12 C13 -142(2) . . . . ?
O6 C11 C12 C14 102(2) . . . . ?
O6 C11 C12 C15 -17(3) . . . . ?
O7 Cr2 O4 C6 104(10) . . . . ?
O7 Cr2 O5 C11 -86(4) . . . . ?
O7 C16 C17 C18 -20(3) . . . . ?
O7 C16 C17 C19 104(2) . . . . ?
O7 C16 C17 C20 -137(2) . . . . ?
O8 Cr3 F2 Cr2 -47(3) . . . . ?
O8 Cr3 F3 Cr4 129.7(19) . . . . ?
O8 C16 C17 C18 163.8(19) . . . . ?
O8 C16 C17 C19 -72(2) . . . . ?
O8 C16 C17 C20 48(2) . . . . ?
O9 Cr3 F3 Cr4 43(2) . . . . ?
O9 Cr3 O8 C16 -159(2) . . . . ?
O9 C21 C22 C23 139.4(15) . . . . ?
O9 C21 C22 C24 -99.0(15) . . . . ?
O9 C21 C22 C25 23.6(18) . . . . ?
O10 C21 C22 C23 -51.4(18) . . . . ?
O10 C21 C22 C24 70.2(16) . . . . ?
O10 C21 C22 C25 -167.2(16) . . . . ?
O11 Cr3 F2 Cr2 135(2) . . . . ?
O11 Cr3 F3 Cr4 -50(2) . . . . ?
O11 C26 C27 C28 -176(2) . . . . ?
O11 C26 C27 C29 69(2) . . . . ?
O11 C26 C27 C30 -56(2) . . . . ?
O12 Cr4 F4 Cr5 -131.2(18) . . . . ?
O12 C26 C27 C28 -20(3) . . . . ?
O12 C26 C27 C29 -135(2) . . . . ?
O12 C26 C27 C30 100(2) . . . . ?
O13 Cr4 F4 Cr5 -39(2) . . . . ?
O13 C31 C32 C33 47(3) . . . . ?
O13 C31 C32 C34 -65(2) . . . . ?
O13 C31 C32 C35 177(2) . . . . ?
O14 C31 C32 C33 -142(2) . . . . ?
O14 C31 C32 C34 105(2) . . . . ?
O14 C31 C32 C35 -12(3) . . . . ?
O15 Cr4 F4 Cr5 51(2) . . . . ?
O15 C36 C37 C38 96(2) . . . . ?
O15 C36 C37 C39 -22(3) . . . . ?
O15 C36 C37 C40 -146(2) . . . . ?
O16 Cr5 F5 Zn6 106.9(10) . . . . ?
O16 C36 C37 C38 -90(3) . . . . ?
O16 C36 C37 C39 152(3) . . . . ?
O16 C36 C37 C40 28(3) . . . . ?
O17 Cr5 F5 Zn6 -78.6(10) . . . . ?
O17 C41 C42 C43 -89.3(19) . . . . ?
O17 C41 C42 C44 148.2(17) . . . . ?
O17 C41 C42 C45 28(2) . . . . ?
O18 Zn6 F37 Cr5 -64.4(12) . . . . ?
O18 C41 C42 C43 98.2(19) . . . . ?
O18 C41 C42 C44 -24(2) . . . . ?
O18 C41 C42 C45 -145.0(18) . . . . ?
O19 Zn6 F37 Cr5 -156.7(14) . . . . ?
O19 C46 C47 C48 -12(3) . . . . ?
O19 C46 C47 C49 -138(3) . . . . ?
O19 C46 C47 C50 106(3) . . . . ?
O20 Cr7 F7 Zn6 46(2) . . . . ?
O20 C46 C47 C48 174(2) . . . . ?
O20 C46 C47 C49 48(3) . . . . ?
O20 C46 C47 C50 -68(3) . . . . ?
O21 Zn6 F37 Cr5 102.3(12) . . . . ?
O21 C51 C52 C53 -122(3) . . . . ?
O21 C51 C52 C54 -1(3) . . . . ?
O21 C51 C52 C55 122(3) . . . . ?
O22 Cr7 F7 Zn6 -56(2) . . . . ?
O22 C51 C52 C53 49(3) . . . . ?
O22 C51 C52 C54 170(3) . . . . ?
O22 C51 C52 C55 -67(3) . . . . ?
O23 C56 C57 C58 -3(4) . . . . ?
O23 C56 C57 C59 -124(3) . . . . ?
O23 C56 C57 C60 119(3) . . . . ?
O24 C56 C57 C58 172(2) . . . . ?
O24 C56 C57 C59 50(3) . . . . ?
O24 C56 C57 C60 -67(3) . . . . ?
O25 Cr7 F7 Zn6 135.4(16) . . . . ?
O25 C61 C62 C63 -52(3) . . . . ?
O25 C61 C62 C64 -175(2) . . . . ?
O25 C61 C62 C65 64(2) . . . . ?
O26 C61 C62 C63 131(3) . . . . ?
O26 C61 C62 C64 8(3) . . . . ?
O26 C61 C62 C65 -113(3) . . . . ?
O27 C66 C67 C68 48(2) . . . . ?
O27 C66 C67 C69 173.8(18) . . . . ?
O27 C66 C67 C70 -67.1(19) . . . . ?
O28 C66 C67 C68 -148.0(18) . . . . ?
O28 C66 C67 C69 -22(2) . . . . ?
O28 C66 C67 C70 96.7(18) . . . . ?
O29 C71 C72 C73 -91(2) . . . . ?
O29 C71 C72 C74 27(3) . . . . ?
O29 C71 C72 C75 147(2) . . . . ?
O30 C71 C72 C73 64(2) . . . . ?
O30 C71 C72 C74 -178(2) . . . . ?
O30 C71 C72 C75 -58(2) . . . . ?
O31 C76 C77 C78 -52(2) . . . . ?
O31 C76 C77 C79 -177.0(19) . . . . ?
O31 C76 C77 C80 66(2) . . . . ?
O32 Zn10 F38 Cr1 -165.8(10) . . . . ?
O32 Zn10 O34 C81 72(3) . . . . ?
O32 C76 C77 C78 129(2) . . . . ?
O32 C76 C77 C79 4(3) . . . . ?
O32 C76 C77 C80 -113(2) . . . . ?
O33 C81 C82 C83 -80(3) . . . . ?
O33 C81 C82 C84 163(2) . . . . ?
O33 C81 C82 C85 38(3) . . . . ?
O34 Zn10 F38 Cr1 109.1(10) . . . . ?
O34 C81 C82 C83 90(3) . . . . ?
O34 C81 C82 C84 -27(3) . . . . ?
O34 C81 C82 C85 -153(3) . . . . ?
O35 Zn10 F38 Cr1 -73.3(9) . . . . ?
O35 C86 C87 C88 26(2) . . . . ?
O35 C86 C87 C89 153.6(19) . . . . ?
O35 C86 C87 C90 -90(2) . . . . ?
O36 C86 C87 C88 -146.7(19) . . . . ?
O36 C86 C87 C89 -19(2) . . . . ?
O36 C86 C87 C90 97(2) . . . . ?
C3Q C3S C3U C3V 0.0 . . . . ?
C3S C3Q C3X C3W 0.0 . . . . ?
C3S C3U C3V C3W 0.0 . . . . ?
C3U C3V C3W C3X 0.0 . . . . ?
C3V C3W C3X C3Q 0.0 . . . . ?
C3X C3Q C3S C3U 0.0 . . . . ?
C3Y C3Q C3S C3U 179.7(19) . . . . ?
C3Y C3Q C3X C3W -179.7(19) . . . . ?

_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 3.980
_oxdiff_exptl_absorpt_empirical_full_min 0.528
_vrf_PLAT029_s5316l              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.939 Why?  
RESPONSE: The crystal slipped during the data collection. Luckily it was 
possible to integrate all data available, but the slip resulted in part of 
the unique data to not be recorded. Unfortunately, it was not possible to
recollect an additional data-set as the issue was only discovered long after 
the data collection was made.
;
_vrf_PLAT220_s5316l              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.5 Ratio 
RESPONSE: Despite the assertions of PLATON, this measure has included the 
disordered solvent molecules (as can be seen from the moiety formula in this 
report; the solvent molecules have not been counted as seperate in the moiety 
formula calculation). Refinement of the model with the solvent molecules
removed suppresses this alert.
;
_vrf_PLAT911_s5316l              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        904 Report
RESPONSE: The crystal slipped during the data collection. Luckily it was 
possible to integrate all data available, but the slip resulted in part of 
the unique data to not be recorded. Unfortunately, it was not possible to
recollect an additional data-set as the issue was only discovered long after 
the data collection was made.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s5268l
_database_code_depnum_ccdc_archive 'CCDC 2214200'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C80 H144 Cr6 F8 O32 Zn2, 2(C3 H5 N2), 0.5(C7 H8)'
_chemical_formula_sum            'C89.50 H158 Cr6 F8 N4 O32 Zn2'
_chemical_formula_weight         2396.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C100H100
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.1079(6)
_cell_length_b                   16.8130(3)
_cell_length_c                   31.3860(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.085(3)
_cell_angle_gamma                90
_cell_volume                     12362.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17988
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      26.8630
_cell_measurement_theta_min      1.5050
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5020
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            74940
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.093
_diffrn_reflns_theta_min         1.491
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 105.00   1.00    2.00    --   20.00  50.00   0.00   91
  2  ω    -69.00  60.00   1.00    2.00    --   20.00  60.00 120.00  129
  3  ω     71.00 108.00   1.00    2.00    --   20.00  60.00 120.00   37
  4  ω    -68.00 -43.00   1.00    2.00    --   20.00  50.00  30.00   25
  5  ω     80.00 106.00   1.00    2.00    --   20.00  50.00  30.00   26
  6  ω    -69.00 -28.00   1.00    2.00    --   20.00  50.00   0.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0027052000
_diffrn_orient_matrix_UB_12      -0.0304275000
_diffrn_orient_matrix_UB_13      -0.0147574000
_diffrn_orient_matrix_UB_21      -0.0077268000
_diffrn_orient_matrix_UB_22      -0.0288290000
_diffrn_orient_matrix_UB_23      0.0132238000
_diffrn_orient_matrix_UB_31      -0.0291422000
_diffrn_orient_matrix_UB_32      0.0048229000
_diffrn_orient_matrix_UB_33      -0.0139410000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18403
_reflns_number_total             28605
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1670
_refine_ls_number_reflns         28605
_refine_ls_number_restraints     2438
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+8.4217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Cr1, Zn1}
{Cr2, Zn2}
{Cr3, Zn3}
{Cr4, Zn4}
{Cr5, Zn5}
{Cr6, Zn6}
{Cr7, Zn7}
{Cr8, Zn8}
2. Restrained distances
 N57-C38
 2.1 with sigma of 0.02
 C7-C42 \\sim C7-C42A
 with sigma of 0.02
 N57A-C45A \\sim N57A-C32A \\sim N57-C45 \\sim N57-C32 \\sim N37-C38 \\sim
N37-C32 \\sim N37A-C38A ~
 N37A-C32A \\sim N31A-C22A \\sim N31-C22 \\sim N31A-C43A \\sim N31-C43 \\sim
N1A-C34A \\sim N1-C34 ~
 N1A-C22A \\sim N1-C22
 with sigma of 0.02
 C42-C81 \\sim C42A-C81A
 with sigma of 0.02
 C45-C38 \\sim C45A-C38A \\sim C43A-C34A \\sim C43-C34
 with sigma of 0.02
 C43A-C22A \\sim C43-C22 \\sim C34A-C22A \\sim C34-C22 \\sim C38-C32 \\sim
C38A-C32A \\sim C45-C32 ~
 C45A-C32A
 with sigma of 0.04
 N31-N1 \\sim N31A-N1A \\sim N57-N37 \\sim N57A-N37A
 with sigma of 0.04
 C16-C67 \\sim C16-C67A
 with sigma of 0.04
 C42-C87 \\sim C42A-C87A
 with sigma of 0.02
 C42-C94 \\sim C42A-C94A
 with sigma of 0.02
 C48-C69 \\sim C48A-C69A
 with sigma of 0.02
 C7-C81 \\sim C7-C81A
 with sigma of 0.04
 C13-C36 \\sim C13-C36A
 with sigma of 0.02
 C7-C87 \\sim C7-C87A
 with sigma of 0.04
 C13-C83 \\sim C13-C83A
 with sigma of 0.04
 C7-C94 \\sim C7-C94A
 with sigma of 0.04
 C16-C41 \\sim C16-C41A
 with sigma of 0.02
 C67-C82 \\sim C67A-C82A
 with sigma of 0.04
 C81-C87 \\sim C81A-C87A
 with sigma of 0.04
 C17-C74 \\sim C17-C74A
 with sigma of 0.04
 C81-C94 \\sim C81A-C94A
 with sigma of 0.04
 C87-C94 \\sim C87A-C94A
 with sigma of 0.04
 C36-C80 \\sim C36A-C80A
 with sigma of 0.02
 C13-C70 \\sim C13-C70A
 with sigma of 0.04
 C3-C25 \\sim C3-C25A
 with sigma of 0.02
 C70-C80 \\sim C70A-C80A
 with sigma of 0.04
 C25-C72 \\sim C25A-C72A
 with sigma of 0.02
 C25-C77 \\sim C25A-C77A
 with sigma of 0.02
 C41-C71 \\sim C41A-C71A
 with sigma of 0.02
 C25-C90 \\sim C25A-C90A
 with sigma of 0.02
 C16-C82 \\sim C16-C82A
 with sigma of 0.04
 C17-C48 \\sim C17-C48A
 with sigma of 0.02
 C17-C65 \\sim C17-C65A
 with sigma of 0.04
 C3-C72 \\sim C3-C72A
 with sigma of 0.04
 C65-C74 \\sim C65A-C74A
 with sigma of 0.04
 C3-C77 \\sim C3-C77A
 with sigma of 0.04
 C3-C90 \\sim C3-C90A
 with sigma of 0.04
 C72-C77 \\sim C72A-C77A
 with sigma of 0.04
 C72-C90 \\sim C72A-C90A
 with sigma of 0.04
 C77-C90 \\sim C77A-C90A
 with sigma of 0.04
 C36-C70 \\sim C36A-C70A
 with sigma of 0.02
 C36-C83 \\sim C36A-C83A
 with sigma of 0.02
 C33-C76 \\sim C33-C76A
 with sigma of 0.02
 C13-C80 \\sim C13-C80A
 with sigma of 0.04
 C33-C84 \\sim C33-C84A
 with sigma of 0.02
 C33-C89 \\sim C33-C89A
 with sigma of 0.02
 C70-C83 \\sim C70A-C83A
 with sigma of 0.04
 C80-C83 \\sim C80A-C83A
 with sigma of 0.04
 C41-C67 \\sim C41A-C67A
 with sigma of 0.02
 C41-C82 \\sim C41A-C82A
 with sigma of 0.02
 C16-C71 \\sim C16-C71A
 with sigma of 0.04
 C67-C71 \\sim C67A-C71A
 with sigma of 0.04
 C4-C28 \\sim C4-C28A
 with sigma of 0.02
 C71-C82 \\sim C71A-C82A
 with sigma of 0.04
 C28-C56 \\sim C28A-C56A
 with sigma of 0.02
 C48-C65 \\sim C48A-C65A
 with sigma of 0.02
 C28-C73 \\sim C28A-C73A
 with sigma of 0.02
 C48-C74 \\sim C48A-C74A
 with sigma of 0.02
 C28-C86 \\sim C28A-C86A
 with sigma of 0.02
 C17-C69 \\sim C17-C69A
 with sigma of 0.04
 C4-C56 \\sim C4-C56A
 with sigma of 0.04
 C65-C69 \\sim C65A-C69A
 with sigma of 0.04
 C4-C73 \\sim C4-C73A
 with sigma of 0.04
 C69-C74 \\sim C69A-C74A
 with sigma of 0.04
 C4-C86 \\sim C4-C86A
 with sigma of 0.04
 C56-C73 \\sim C56A-C73A
 with sigma of 0.04
 C56-C86 \\sim C56A-C86A
 with sigma of 0.04
 C73-C86 \\sim C73A-C86A
 with sigma of 0.04
 C18-C63 \\sim C18-C63A
 with sigma of 0.02
 C18-C68 \\sim C18-C68A
 with sigma of 0.02
 C18-C79 \\sim C18-C79A
 with sigma of 0.02
 C1A-C1E \\sim C1A-C1C \\sim C1F-C1D \\sim C1B-C1F \\sim C1C-C1E \\sim C1B-C1D
 with sigma of 0.04
 C19-C1F \\sim C19-C1B
 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1A
 with sigma of 0.02
 N31A-C34A \\sim N31-C34 \\sim N1-C43 \\sim N1A-C43A \\sim N37-C45 \\sim
N57-C38 \\sim N57A-C38A ~
 N37A-C45A
 with sigma of 0.04
3. Restrained planarity
 C19, C1A, C1B, C1C, C1D, C1E, C1F
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C22A \\sim C34A \\sim C43A \\sim N1A \\sim N31A \\sim N1 \\sim C22 \\sim N31
\\sim C34 \\sim C43: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04 within 2A
C19 \\sim C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(Cr1) = Uanis(Zn1)
Uanis(Cr2) = Uanis(Zn2)
Uanis(Cr3) = Uanis(Zn3)
Uanis(Cr4) = Uanis(Zn4)
Uanis(Cr5) = Uanis(Zn5)
Uanis(Cr6) = Uanis(Zn6)
Uanis(Cr7) = Uanis(Zn7)
Uanis(Cr8) = Uanis(Zn8)
5. 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
 C32, N37, C38, C45, N57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32A, N37A, C38A, C45A, N57A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22A, N1A, N31A, C34A, C43A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, N1, N31, C34, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42, C81, C87, C94
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C63, C68, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76, C84, C89
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, C67, C71, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C72, C77, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C56, C73, C86
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C70, C80, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C48, C65, C69, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42A, C81A, C87A, C94A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25A, C72A, C77A, C90A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76A, C84A, C89A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28A, C56A, C73A, C86A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C63A, C68A, C79A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36A, C70A, C80A, C83A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41A, C67A, C71A, C82A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C48A, C65A, C69A, C74A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C1A, C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(Cr3)+Sof(Zn3)]+1*[Sof(Cr7)+Sof(Zn7)]+1*[Sof(Cr8)+Sof(Zn8)]+1*[Sof(Cr6)+
 Sof(Zn6)]+1*[Sof(Cr2)+Sof(Zn2)]+1*[Sof(Cr5)+Sof(Zn5)]+1*[Sof(Cr1)+Sof(Zn1)]+1*
 [Sof(Cr4)+Sof(Zn4)]=6 with esd of 0
 Sof(C94A)=Sof(H94D)=Sof(H94E)=Sof(H94F)=Sof(C87A)=Sof(H87D)=Sof(H87E)=
 Sof(H87F)=Sof(C81A)=Sof(H81D)=Sof(H81E)=Sof(H81F)=Sof(C42A)=1-FVAR(1)
 Sof(C42)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C87)=Sof(H87A)=Sof(H87B)=
 Sof(H87C)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(1)
 Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C72A)=Sof(H72D)=Sof(H72E)=
 Sof(H72F)=Sof(C25A)=Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=1-FVAR(2)
 Sof(C25)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C77)=Sof(H77A)=Sof(H77B)=
 Sof(H77C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(2)
 Sof(C84A)=Sof(H84D)=Sof(H84E)=Sof(H84F)=Sof(C89A)=Sof(H89D)=Sof(H89E)=
 Sof(H89F)=Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=1-FVAR(3)
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=FVAR(3)
 Sof(C86A)=Sof(H86D)=Sof(H86E)=Sof(H86F)=Sof(C73A)=Sof(H73D)=Sof(H73E)=
 Sof(H73F)=Sof(C28A)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(4)
 Sof(C28)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C73)=Sof(H73A)=Sof(H73B)=
 Sof(H73C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(4)
 Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=
 Sof(H68F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=1-FVAR(5)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(5)
 Sof(C36A)=Sof(C83A)=Sof(H83D)=Sof(H83E)=Sof(H83F)=Sof(C80A)=Sof(H80D)=
 Sof(H80E)=Sof(H80F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(6)
 Sof(C36)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 Sof(H80C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=FVAR(6)
 Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C67A)=Sof(H67D)=Sof(H67E)=
 Sof(H67F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C41A)=1-FVAR(7)
 Sof(C41)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C71)=Sof(H71A)=Sof(H71B)=
 Sof(H71C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(7)
 Sof(C48A)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=Sof(C65A)=Sof(H65D)=
 Sof(H65E)=Sof(H65F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(8)
 Sof(C48)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C69)=Sof(H69A)=Sof(H69B)=
 Sof(H69C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(8)
 Sof(C45A)=Sof(H45A)=Sof(C32A)=Sof(H32A)=Sof(N37A)=Sof(H37A)=Sof(N57A)=
 Sof(H57A)=Sof(C38A)=Sof(H38A)=1-FVAR(9)
 Sof(C32)=Sof(H32)=Sof(N37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C45)=Sof(H45)=
 Sof(N57)=Sof(H57)=FVAR(9)
 Sof(Zn3)=1-FVAR(10)
 Sof(Cr3)=FVAR(10)
 Sof(Zn7)=1-FVAR(11)
 Sof(Cr7)=FVAR(11)
 Sof(Zn8)=1-FVAR(12)
 Sof(Cr8)=FVAR(12)
 Sof(Zn6)=1-FVAR(13)
 Sof(Cr6)=FVAR(13)
 Sof(Zn2)=1-FVAR(14)
 Sof(Cr2)=FVAR(14)
 Sof(Zn5)=1-FVAR(15)
 Sof(Cr5)=FVAR(15)
 Sof(Zn1)=1-FVAR(16)
 Sof(Cr1)=FVAR(16)
 Sof(Zn4)=1-FVAR(17)
 Sof(Cr4)=FVAR(17)
 Sof(C34A)=Sof(H34A)=Sof(C43A)=Sof(H43A)=Sof(N31A)=Sof(H31A)=Sof(C22A)=
 Sof(H22A)=Sof(N1A)=Sof(H1A)=1-FVAR(18)
 Sof(C22)=Sof(H22)=Sof(N1)=Sof(H1)=Sof(N31)=Sof(H31)=Sof(C34)=Sof(H34)=
 Sof(C43)=Sof(H43)=FVAR(18)
 Fixed Sof: C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C1A(0.5) C1B(0.5) H1B(0.5)
 C1C(0.5) H1C(0.5) C1D(0.5) H1D(0.5) C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5)
7.a Free rotating group:
 C19(C1A,C1B,C1C,C1D,C1E,C1F)
7.b Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C35(H35A,H35B,H35C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C),
 C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,
 H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C),
 C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C94(H94A,H94B,
 H94C), C94A(H94D,H94E,H94F), C87A(H87D,H87E,H87F), C81A(H81D,H81E,H81F),
 C90A(H90D,H90E,H90F), C72A(H72D,H72E,H72F), C77A(H77D,H77E,H77F), C84A(H84D,
 H84E,H84F), C89A(H89D,H89E,H89F), C76A(H76D,H76E,H76F), C86A(H86D,H86E,H86F),
 C73A(H73D,H73E,H73F), C56A(H56D,H56E,H56F), C79A(H79D,H79E,H79F), C68A(H68D,
 H68E,H68F), C63A(H63D,H63E,H63F), C83A(H83D,H83E,H83F), C80A(H80D,H80E,H80F),
 C70A(H70D,H70E,H70F), C82A(H82D,H82E,H82F), C67A(H67D,H67E,H67F), C71A(H71D,
 H71E,H71F), C74A(H74D,H74E,H74F), C65A(H65D,H65E,H65F), C69A(H69D,H69E,H69F)
7.c Aromatic/amide H refined with riding coordinates:
 C22(H22), N1(H1), N31(H31), C32(H32), C34(H34), N37(H37), C38(H38), C43(H43),
 C45(H45), N57(H57), C1B(H1B), C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F),
 C45A(H45A), C32A(H32A), N37A(H37A), N57A(H57A), C38A(H38A), C34A(H34A),
 C43A(H43A), N31A(H31A), C22A(H22A), N1A(H1A)
7.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cr3 Cr 0.61958(2) 0.32428(3) 0.67183(2) 0.03359(14) Uani 0.665(3) 1 d . . P . .
Cr7 Cr 0.82691(2) 0.72096(3) 0.69879(2) 0.03440(14) Uani 0.641(3) 1 d . . P . .
Cr8 Cr 0.85093(2) 0.65915(3) 0.60349(2) 0.03225(14) Uani 0.720(3) 1 d . . P . .
Cr6 Cr 0.83459(2) 0.48246(3) 0.54515(2) 0.03367(15) Uani 0.782(3) 1 d . . P . .
Cr2 Cr 0.65645(2) 0.48621(3) 0.74259(2) 0.03316(15) Uani 0.815(3) 1 d . . P . .
Cr5 Cr 0.74943(2) 0.31848(3) 0.53434(2) 0.03377(15) Uani 0.799(3) 1 d . . P . .
Cr1 Cr 0.72675(2) 0.66134(3) 0.74281(2) 0.03278(15) Uani 0.830(3) 1 d . . P . .
Cr4 Cr 0.67335(2) 0.24017(3) 0.59597(2) 0.03622(16) Uani 0.748(3) 1 d . . P . .
Zn3 Zn 0.61958(2) 0.32428(3) 0.67183(2) 0.03359(14) Uani 0.335(3) 1 d . . P . .
Zn7 Zn 0.82691(2) 0.72096(3) 0.69879(2) 0.03440(14) Uani 0.359(3) 1 d . . P . .
Zn8 Zn 0.85093(2) 0.65915(3) 0.60349(2) 0.03225(14) Uani 0.280(3) 1 d . . P . .
Zn6 Zn 0.83459(2) 0.48246(3) 0.54515(2) 0.03367(15) Uani 0.218(3) 1 d . . P . .
Zn2 Zn 0.65645(2) 0.48621(3) 0.74259(2) 0.03316(15) Uani 0.185(3) 1 d . . P . .
Zn5 Zn 0.74943(2) 0.31848(3) 0.53434(2) 0.03377(15) Uani 0.201(3) 1 d . . P . .
Zn1 Zn 0.72675(2) 0.66134(3) 0.74281(2) 0.03278(15) Uani 0.170(3) 1 d . . P . .
Zn4 Zn 0.67335(2) 0.24017(3) 0.59597(2) 0.03622(16) Uani 0.252(3) 1 d . . P . .
F2 F 0.64544(8) 0.43527(11) 0.68424(6) 0.0344(4) Uani 1 1 d . . . . .
F8 F 0.75543(7) 0.66425(11) 0.69326(6) 0.0345(4) Uani 1 1 d . . . . .
F1 F 0.71890(7) 0.54597(11) 0.73471(6) 0.0356(4) Uani 1 1 d . . . . .
F5 F 0.79740(8) 0.40352(11) 0.57056(6) 0.0368(4) Uani 1 1 d . . . . .
F7 F 0.83747(8) 0.63569(11) 0.65976(6) 0.0375(4) Uani 1 1 d . . . . .
F4 F 0.69992(8) 0.33161(11) 0.56893(6) 0.0372(4) Uani 1 1 d . . . . .
F6 F 0.80704(8) 0.56415(12) 0.57653(6) 0.0388(5) Uani 1 1 d . . . . .
F3 F 0.68164(7) 0.30946(11) 0.64781(6) 0.0353(4) Uani 1 1 d . . . . .
O24 O 0.92344(9) 0.59718(15) 0.62685(8) 0.0378(5) Uani 1 1 d . . . . .
O1 O 0.64987(10) 0.67357(15) 0.69658(8) 0.0419(6) Uani 1 1 d . . . . .
O32 O 0.80493(9) 0.64677(14) 0.78910(7) 0.0347(5) Uani 1 1 d . . . . .
O3 O 0.69803(10) 0.66073(14) 0.79330(8) 0.0386(6) Uani 1 1 d . . . . .
O29 O 0.81430(11) 0.80537(14) 0.73862(9) 0.0435(6) Uani 1 1 d . . . . .
O2 O 0.60125(9) 0.56915(14) 0.70814(8) 0.0392(6) Uani 1 1 d . . . . .
O18 O 0.76468(10) 0.49450(15) 0.48954(8) 0.0418(6) Uani 1 1 d . . . . .
O10 O 0.59207(10) 0.27311(15) 0.56347(8) 0.0408(6) Uani 1 1 d . . . . .
O30 O 0.73340(10) 0.77646(15) 0.74994(9) 0.0434(6) Uani 1 1 d . . . . .
O26 O 0.78178(10) 0.78752(14) 0.64468(8) 0.0416(6) Uani 1 1 d . . . . .
O27 O 0.89675(10) 0.75437(15) 0.63060(8) 0.0418(6) Uani 1 1 d . . . . .
O28 O 0.89919(11) 0.76998(15) 0.70223(8) 0.0477(6) Uani 1 1 d . . . . .
O9 O 0.57032(11) 0.35916(16) 0.60878(9) 0.0521(7) Uani 1 1 d . . . . .
O8 O 0.67281(12) 0.29165(15) 0.73322(9) 0.0506(7) Uani 1 1 d . . . . .
O6 O 0.55593(11) 0.34378(16) 0.69294(9) 0.0535(7) Uani 1 1 d . . . . .
O31 O 0.86732(10) 0.65367(17) 0.75309(8) 0.0473(6) Uani 1 1 d . . . . .
O13 O 0.66437(12) 0.17144(15) 0.54285(9) 0.0500(7) Uani 1 1 d . . . . .
O21 O 0.87135(11) 0.56255(16) 0.51902(9) 0.0460(6) Uani 1 1 d . . . . .
O16 O 0.79711(10) 0.24152(15) 0.57966(9) 0.0484(7) Uani 1 1 d . . . . .
O5 O 0.59253(11) 0.42946(16) 0.75044(8) 0.0473(6) Uani 1 1 d . . . . .
O4 O 0.66975(12) 0.53756(16) 0.80154(8) 0.0498(7) Uani 1 1 d . . . . .
O12 O 0.64642(11) 0.15214(15) 0.62425(10) 0.0522(7) Uani 1 1 d . . . . .
O25 O 0.77905(12) 0.72168(17) 0.58207(9) 0.0536(7) Uani 1 1 d . . . . .
O17 O 0.70448(10) 0.39669(16) 0.48883(8) 0.0519(7) Uani 1 1 d . . . . .
O11 O 0.59320(11) 0.21369(15) 0.65759(9) 0.0481(6) Uani 1 1 d . . . . .
O15 O 0.75313(12) 0.20647(16) 0.62691(9) 0.0541(7) Uani 1 1 d . . . . .
O23 O 0.90377(10) 0.47219(16) 0.60127(10) 0.0528(7) Uani 1 1 d . . . . .
O14 O 0.69969(13) 0.23531(16) 0.49699(9) 0.0529(7) Uani 1 1 d . . . . .
O22 O 0.86146(12) 0.68294(16) 0.54597(9) 0.0500(7) Uani 1 1 d . . . . .
O7 O 0.71063(12) 0.40114(17) 0.77375(9) 0.0577(7) Uani 1 1 d . . . . .
O20 O 0.86561(11) 0.39840(17) 0.51746(10) 0.0537(7) Uani 1 1 d . . . . .
O19 O 0.80005(12) 0.30249(17) 0.50025(9) 0.0525(7) Uani 1 1 d . . . . .
C1 C 0.85476(14) 0.6442(2) 0.78841(11) 0.0324(7) Uani 1 1 d . . . . .
C2 C 0.60498(14) 0.6333(2) 0.68872(11) 0.0339(7) Uani 1 1 d . . . . .
C3 C 0.71952(14) 0.4564(2) 0.47171(11) 0.0331(7) Uani 1 1 d D . . . .
C4 C 0.93663(14) 0.5256(2) 0.62419(11) 0.0356(7) Uani 1 1 d D . . . .
C5 C 0.55795(15) 0.3181(2) 0.57354(12) 0.0350(7) Uani 1 1 d . . . . .
C6 C 0.77367(15) 0.8223(2) 0.75144(11) 0.0347(7) Uani 1 1 d . . . . .
C7 C 0.76580(15) 0.7789(2) 0.60230(12) 0.0390(8) Uani 1 1 d D . . . .
C8 C 0.55431(16) 0.3829(2) 0.72650(12) 0.0398(8) Uani 1 1 d . . . . .
C9 C 0.67113(14) 0.1816(2) 0.50545(12) 0.0357(7) Uani 1 1 d . . . . .
C10 C 0.79513(15) 0.2073(2) 0.61464(12) 0.0367(7) Uani 1 1 d . . . . .
C11 C 0.87204(15) 0.6372(2) 0.51807(12) 0.0402(8) Uani 1 1 d . . . . .
C12 C 0.67881(15) 0.6308(2) 0.86044(11) 0.0393(8) Uani 1 1 d . . . . .
C13 C 0.61000(15) 0.1534(2) 0.64295(13) 0.0400(8) Uani 1 1 d D . . . .
C14 C 0.84737(15) 0.3312(2) 0.50226(12) 0.0393(8) Uani 1 1 d . . . . .
C15 C 0.68221(14) 0.6082(2) 0.81447(11) 0.0348(7) Uani 1 1 d . . . . .
C16 C 0.91805(15) 0.7815(2) 0.67078(12) 0.0394(8) Uani 1 1 d D . . . .
C17 C 0.70621(18) 0.3276(2) 0.76777(13) 0.0501(9) Uani 1 1 d D . . . .
C18 C 0.90397(15) 0.6302(2) 0.83317(12) 0.0446(8) Uani 1 1 d D . . . .
C22 C 0.6847(4) 0.5398(4) 0.6264(2) 0.0441(17) Uani 0.803(10) 1 d D U P A 1
H22 H 0.691882 0.544582 0.658188 0.053 Uiso 0.803(10) 1 calc R U P A 1
C20 C 0.55032(16) 0.6640(3) 0.65215(14) 0.0529(10) Uani 1 1 d . . . . .
C21 C 0.49650(16) 0.3216(3) 0.54026(14) 0.0524(10) Uani 1 1 d . . . . .
N1 N 0.6508(3) 0.4870(3) 0.59824(16) 0.0520(13) Uani 0.803(10) 1 d D U P A 1
H1 H 0.630433 0.450702 0.605640 0.062 Uiso 0.803(10) 1 calc R U P A 1
C23 C 0.77418(16) 0.9043(2) 0.77236(13) 0.0437(8) Uani 1 1 d . . . . .
C24 C 0.62259(18) 0.6001(3) 0.86282(14) 0.0583(11) Uani 1 1 d . . . . .
H24A H 0.620225 0.614534 0.892342 0.088 Uiso 1 1 calc R U . . .
H24B H 0.590523 0.624005 0.838158 0.088 Uiso 1 1 calc R U . . .
H24C H 0.621005 0.542109 0.859486 0.088 Uiso 1 1 calc R U . . .
C25 C 0.6766(5) 0.4807(7) 0.4255(3) 0.042(2) Uani 0.500(18) 1 d D . P B 1
C26 C 0.50033(17) 0.3751(3) 0.73803(13) 0.0532(10) Uani 1 1 d . . . . .
C27 C 0.88506(16) 0.6789(3) 0.47951(13) 0.0505(9) Uani 1 1 d . . . . .
C28 C 0.9982(6) 0.5036(11) 0.6531(7) 0.061(4) Uani 0.42(4) 1 d D . P C 1
C29 C 0.88504(18) 0.2800(3) 0.48440(14) 0.0599(11) Uani 1 1 d . . . . .
C30 C 0.51618(19) 0.3811(3) 0.78918(14) 0.0582(11) Uani 1 1 d . . . . .
H30A H 0.534882 0.432242 0.799900 0.087 Uiso 1 1 calc R U . . .
H30B H 0.481607 0.377128 0.796690 0.087 Uiso 1 1 calc R U . . .
H30C H 0.542308 0.337701 0.804109 0.087 Uiso 1 1 calc R U . . .
N31 N 0.7061(2) 0.5836(4) 0.60298(18) 0.0579(14) Uani 0.803(10) 1 d D U P A 1
H31 H 0.730261 0.622899 0.613899 0.069 Uiso 0.803(10) 1 calc R U P A 1
C32 C 0.7804(6) 0.4108(10) 0.6593(5) 0.030(3) Uani 0.314(18) 1 d D . P D 1
H32 H 0.751413 0.392798 0.632116 0.035 Uiso 0.314(18) 1 calc R U P D 1
C33 C 0.64345(18) 0.1221(2) 0.46745(14) 0.0533(10) Uani 1 1 d D . . . .
C34 C 0.6527(3) 0.4982(3) 0.55678(17) 0.0432(13) Uani 0.803(10) 1 d D U P A 1
H34 H 0.633686 0.467043 0.530414 0.052 Uiso 0.803(10) 1 calc R U P A 1
C35 C 0.6832(2) 0.7209(2) 0.86785(14) 0.0609(11) Uani 1 1 d . . . . .
H35A H 0.680922 0.733543 0.897616 0.091 Uiso 1 1 calc R U . . .
H35B H 0.719771 0.739757 0.866988 0.091 Uiso 1 1 calc R U . . .
H35C H 0.651850 0.747122 0.843685 0.091 Uiso 1 1 calc R U . . .
C36 C 0.5838(3) 0.0748(4) 0.6504(3) 0.0552(17) Uani 0.784(9) 1 d D . P E 1
N37 N 0.8329(6) 0.4296(18) 0.6648(6) 0.075(7) Uani 0.314(18) 1 d D . P D 1
H37 H 0.851221 0.415937 0.646731 0.090 Uiso 0.314(18) 1 calc R U P D 1
C38 C 0.8543(7) 0.4739(10) 0.7035(7) 0.046(4) Uani 0.314(18) 1 d D . P D 1
H38 H 0.887966 0.505387 0.712640 0.055 Uiso 0.314(18) 1 calc R U P D 1
C39 C 0.72967(18) 0.5902(3) 0.89706(13) 0.0569(11) Uani 1 1 d . . . . .
H39A H 0.729336 0.603008 0.927413 0.085 Uiso 1 1 calc R U . . .
H39B H 0.726748 0.532419 0.892518 0.085 Uiso 1 1 calc R U . . .
H39C H 0.765354 0.609106 0.894576 0.085 Uiso 1 1 calc R U . . .
C40 C 0.50225(18) 0.6625(3) 0.67037(19) 0.0744(14) Uani 1 1 d . . . . .
H40A H 0.467214 0.682270 0.646902 0.112 Uiso 1 1 calc R U . . .
H40B H 0.496265 0.607887 0.678543 0.112 Uiso 1 1 calc R U . . .
H40C H 0.512091 0.696494 0.697497 0.112 Uiso 1 1 calc R U . . .
C41 C 0.9712(4) 0.8332(7) 0.6816(4) 0.054(2) Uani 0.63(3) 1 d D . P F 1
C42 C 0.7241(5) 0.8419(7) 0.5738(4) 0.056(3) Uani 0.511(9) 1 d D . P G 1
C43 C 0.6855(3) 0.5595(5) 0.5589(2) 0.0559(16) Uani 0.803(10) 1 d D U P A 1
H43 H 0.693372 0.582805 0.534185 0.067 Uiso 0.803(10) 1 calc R U P A 1
C44 C 0.93754(17) 0.2573(3) 0.52596(16) 0.0663(13) Uani 1 1 d . . . . .
H44A H 0.925531 0.226430 0.547416 0.099 Uiso 1 1 calc R U . . .
H44B H 0.963569 0.225334 0.516014 0.099 Uiso 1 1 calc R U . . .
H44C H 0.957124 0.305725 0.541032 0.099 Uiso 1 1 calc R U . . .
C45 C 0.8203(9) 0.4648(14) 0.7254(6) 0.056(5) Uani 0.314(18) 1 d D . P D 1
H45 H 0.825653 0.484985 0.754945 0.067 Uiso 0.314(18) 1 calc R U P D 1
C46 C 0.9217(2) 0.7517(3) 0.49819(17) 0.0713(13) Uani 1 1 d . . . . .
H46A H 0.958613 0.735074 0.520528 0.107 Uiso 1 1 calc R U . . .
H46B H 0.927806 0.780223 0.473111 0.107 Uiso 1 1 calc R U . . .
H46C H 0.902397 0.786683 0.513002 0.107 Uiso 1 1 calc R U . . .
C47 C 0.71580(19) 0.9240(3) 0.77425(18) 0.0719(13) Uani 1 1 d . . . . .
H47A H 0.704707 0.882514 0.791368 0.108 Uiso 1 1 calc R U . . .
H47B H 0.717630 0.975389 0.789463 0.108 Uiso 1 1 calc R U . . .
H47C H 0.687534 0.926797 0.743149 0.108 Uiso 1 1 calc R U . . .
C48 C 0.7552(11) 0.2818(17) 0.8043(9) 0.079(8) Uani 0.159(12) 1 d D . P H 1
C49 C 0.8489(2) 0.1622(3) 0.64308(17) 0.0691(12) Uani 1 1 d . . . . .
C50 C 0.9153(2) 0.6217(3) 0.45813(17) 0.0797(15) Uani 1 1 d . . . . .
H50A H 0.952027 0.605877 0.481074 0.120 Uiso 1 1 calc R U . . .
H50B H 0.891569 0.574362 0.446987 0.120 Uiso 1 1 calc R U . . .
H50C H 0.921885 0.647907 0.432565 0.120 Uiso 1 1 calc R U . . .
C51 C 0.48567(19) 0.2609(3) 0.50246(17) 0.0841(17) Uani 1 1 d . . . . .
H51A H 0.492054 0.207286 0.515652 0.126 Uiso 1 1 calc R U . . .
H51B H 0.446163 0.265506 0.481141 0.126 Uiso 1 1 calc R U . . .
H51C H 0.511796 0.270427 0.486139 0.126 Uiso 1 1 calc R U . . .
C52 C 0.5589(2) 0.7493(3) 0.6387(2) 0.0840(16) Uani 1 1 d . . . . .
H52A H 0.590035 0.750447 0.626874 0.126 Uiso 1 1 calc R U . . .
H52B H 0.523636 0.768131 0.615100 0.126 Uiso 1 1 calc R U . . .
H52C H 0.568386 0.783848 0.665573 0.126 Uiso 1 1 calc R U . . .
C53 C 0.8280(2) 0.7047(4) 0.44497(17) 0.0910(18) Uani 1 1 d . . . . .
H53A H 0.804267 0.657703 0.432859 0.136 Uiso 1 1 calc R U . . .
H53B H 0.808731 0.739724 0.459800 0.136 Uiso 1 1 calc R U . . .
H53C H 0.834140 0.733264 0.419909 0.136 Uiso 1 1 calc R U . . .
C54 C 0.9014(3) 0.3271(4) 0.45084(19) 0.103(2) Uani 1 1 d . . . . .
H54A H 0.925653 0.294639 0.439204 0.155 Uiso 1 1 calc R U . . .
H54B H 0.866987 0.343058 0.425420 0.155 Uiso 1 1 calc R U . . .
H54C H 0.922503 0.374645 0.465820 0.155 Uiso 1 1 calc R U . . .
C55 C 0.8171(2) 0.8991(3) 0.82170(16) 0.0819(15) Uani 1 1 d . . . . .
H55A H 0.804389 0.858589 0.838397 0.123 Uiso 1 1 calc R U . . .
H55B H 0.854753 0.884669 0.821404 0.123 Uiso 1 1 calc R U . . .
H55C H 0.819405 0.950769 0.836725 0.123 Uiso 1 1 calc R U . . .
C56 C 1.0065(14) 0.4135(12) 0.6518(13) 0.095(8) Uani 0.42(4) 1 d D . P C 1
H56A H 0.981036 0.386518 0.664658 0.143 Uiso 0.42(4) 1 calc R U P C 1
H56B H 0.997498 0.396336 0.620190 0.143 Uiso 0.42(4) 1 calc R U P C 1
H56C H 1.046188 0.400079 0.669911 0.143 Uiso 0.42(4) 1 calc R U P C 1
N57 N 0.7762(6) 0.4223(11) 0.6993(5) 0.053(4) Uani 0.314(18) 1 d D . P D 1
H57 H 0.748354 0.404462 0.707475 0.063 Uiso 0.314(18) 1 calc R U P D 1
C58 C 0.4868(2) 0.4044(3) 0.52024(19) 0.0960(18) Uani 1 1 d . . . . .
H58A H 0.493829 0.443472 0.544843 0.144 Uiso 1 1 calc R U . . .
H58B H 0.512888 0.414203 0.503942 0.144 Uiso 1 1 calc R U . . .
H58C H 0.447255 0.409282 0.498944 0.144 Uiso 1 1 calc R U . . .
C59 C 0.7933(3) 0.9665(3) 0.7463(2) 0.0957(19) Uani 1 1 d . . . . .
H59A H 0.830826 0.952073 0.745741 0.144 Uiso 1 1 calc R U . . .
H59B H 0.765651 0.969670 0.714967 0.144 Uiso 1 1 calc R U . . .
H59C H 0.795746 1.018261 0.761281 0.144 Uiso 1 1 calc R U . . .
C60 C 0.4573(2) 0.3056(4) 0.5669(2) 0.0943(18) Uani 1 1 d . . . . .
H60A H 0.464135 0.251698 0.579661 0.141 Uiso 1 1 calc R U . . .
H60B H 0.465152 0.344272 0.591787 0.141 Uiso 1 1 calc R U . . .
H60C H 0.417377 0.310443 0.546417 0.141 Uiso 1 1 calc R U . . .
C61 C 0.5366(2) 0.6077(4) 0.61125(16) 0.0932(18) Uani 1 1 d . . . . .
H61A H 0.567856 0.608831 0.599533 0.140 Uiso 1 1 calc R U . . .
H61B H 0.531940 0.553485 0.620854 0.140 Uiso 1 1 calc R U . . .
H61C H 0.501136 0.624735 0.587202 0.140 Uiso 1 1 calc R U . . .
C62 C 0.8535(2) 0.2035(4) 0.4628(2) 0.1008(19) Uani 1 1 d . . . . .
H62A H 0.843240 0.173756 0.485600 0.151 Uiso 1 1 calc R U . . .
H62B H 0.818730 0.217111 0.437004 0.151 Uiso 1 1 calc R U . . .
H62C H 0.878281 0.170655 0.451946 0.151 Uiso 1 1 calc R U . . .
C63 C 0.9446(3) 0.5697(4) 0.8286(2) 0.072(2) Uani 0.782(8) 1 d D . P I 1
H63A H 0.975561 0.562419 0.858112 0.108 Uiso 0.782(8) 1 calc R U P I 1
H63B H 0.924538 0.519097 0.818712 0.108 Uiso 0.782(8) 1 calc R U P I 1
H63C H 0.960444 0.587579 0.805898 0.108 Uiso 0.782(8) 1 calc R U P I 1
C64 C 0.4712(2) 0.2963(4) 0.72041(19) 0.109(2) Uani 1 1 d . . . . .
H64A H 0.461283 0.293491 0.687261 0.163 Uiso 1 1 calc R U . . .
H64B H 0.497133 0.252496 0.735016 0.163 Uiso 1 1 calc R U . . .
H64C H 0.436432 0.291922 0.727597 0.163 Uiso 1 1 calc R U . . .
C65 C 0.7259(18) 0.239(3) 0.8317(15) 0.116(15) Uani 0.159(12) 1 d D . P H 1
H65A H 0.707420 0.277329 0.845264 0.173 Uiso 0.159(12) 1 calc R U P H 1
H65B H 0.697027 0.202542 0.811700 0.173 Uiso 0.159(12) 1 calc R U P H 1
H65C H 0.754090 0.208004 0.856001 0.173 Uiso 0.159(12) 1 calc R U P H 1
C66 C 0.8662(3) 0.1064(3) 0.6110(2) 0.109(2) Uani 1 1 d . . . . .
H66A H 0.871248 0.137759 0.586357 0.163 Uiso 1 1 calc R U . . .
H66B H 0.902120 0.079571 0.628367 0.163 Uiso 1 1 calc R U . . .
H66C H 0.836241 0.066620 0.597842 0.163 Uiso 1 1 calc R U . . .
C67 C 1.0114(7) 0.8134(15) 0.7303(5) 0.105(6) Uani 0.63(3) 1 d D . P F 1
H67A H 0.991767 0.823220 0.751719 0.157 Uiso 0.63(3) 1 calc R U P F 1
H67B H 1.022581 0.757290 0.731891 0.157 Uiso 0.63(3) 1 calc R U P F 1
H67C H 1.045533 0.846941 0.738421 0.157 Uiso 0.63(3) 1 calc R U P F 1
C68 C 0.8821(3) 0.6084(7) 0.8713(2) 0.098(3) Uani 0.782(8) 1 d D . P I 1
H68A H 0.855450 0.649375 0.873514 0.147 Uiso 0.782(8) 1 calc R U P I 1
H68B H 0.862498 0.556977 0.864483 0.147 Uiso 0.782(8) 1 calc R U P I 1
H68C H 0.914388 0.604945 0.900380 0.147 Uiso 0.782(8) 1 calc R U P I 1
C69 C 0.7998(19) 0.343(3) 0.8348(17) 0.16(2) Uani 0.159(12) 1 d D . P H 1
H69A H 0.818287 0.370535 0.816242 0.236 Uiso 0.159(12) 1 calc R U P H 1
H69B H 0.780225 0.382243 0.847162 0.236 Uiso 0.159(12) 1 calc R U P H 1
H69C H 0.828630 0.315113 0.859947 0.236 Uiso 0.159(12) 1 calc R U P H 1
C70 C 0.6137(4) 0.0052(4) 0.6378(3) 0.088(3) Uani 0.784(9) 1 d D . P E 1
H70A H 0.654176 0.005418 0.657406 0.132 Uiso 0.784(9) 1 calc R U P E 1
H70B H 0.596119 -0.044669 0.642142 0.132 Uiso 0.784(9) 1 calc R U P E 1
H70C H 0.610187 0.010058 0.605815 0.132 Uiso 0.784(9) 1 calc R U P E 1
C71 C 1.0012(6) 0.8182(12) 0.6488(5) 0.082(4) Uani 0.63(3) 1 d D . P F 1
H71A H 1.014065 0.762811 0.651411 0.123 Uiso 0.63(3) 1 calc R U P F 1
H71B H 0.974837 0.828350 0.617540 0.123 Uiso 0.63(3) 1 calc R U P F 1
H71C H 1.034206 0.853730 0.655871 0.123 Uiso 0.63(3) 1 calc R U P F 1
C72 C 0.6902(8) 0.5629(9) 0.4112(7) 0.101(6) Uani 0.500(18) 1 d D . P B 1
H72A H 0.688236 0.602624 0.433470 0.152 Uiso 0.500(18) 1 calc R U P B 1
H72B H 0.728609 0.562622 0.409980 0.152 Uiso 0.500(18) 1 calc R U P B 1
H72C H 0.662304 0.576187 0.381011 0.152 Uiso 0.500(18) 1 calc R U P B 1
C73 C 1.0089(16) 0.533(2) 0.7013(7) 0.133(10) Uani 0.42(4) 1 d D . P C 1
H73A H 0.982824 0.505900 0.713519 0.200 Uiso 0.42(4) 1 calc R U P C 1
H73B H 1.048406 0.521503 0.720829 0.200 Uiso 0.42(4) 1 calc R U P C 1
H73C H 1.002225 0.590485 0.700743 0.200 Uiso 0.42(4) 1 calc R U P C 1
C74 C 0.786(2) 0.229(3) 0.7813(13) 0.132(15) Uani 0.159(12) 1 d D . P H 1
H74A H 0.803451 0.261454 0.764286 0.199 Uiso 0.159(12) 1 calc R U P H 1
H74B H 0.815149 0.197755 0.804521 0.199 Uiso 0.159(12) 1 calc R U P H 1
H74C H 0.758087 0.192294 0.760220 0.199 Uiso 0.159(12) 1 calc R U P H 1
C75 C 0.8971(2) 0.2224(4) 0.6593(2) 0.126(2) Uani 1 1 d . . . . .
H75A H 0.900307 0.250348 0.632947 0.189 Uiso 1 1 calc R U . . .
H75B H 0.889159 0.260853 0.679728 0.189 Uiso 1 1 calc R U . . .
H75C H 0.933066 0.194817 0.675797 0.189 Uiso 1 1 calc R U . . .
C76 C 0.6075(4) 0.0620(5) 0.4823(2) 0.092(3) Uani 0.768(9) 1 d D . P J 1
H76A H 0.631841 0.034618 0.510063 0.139 Uiso 0.768(9) 1 calc R U P J 1
H76B H 0.576827 0.090008 0.488463 0.139 Uiso 0.768(9) 1 calc R U P J 1
H76C H 0.590995 0.022981 0.457916 0.139 Uiso 0.768(9) 1 calc R U P J 1
C77 C 0.6161(4) 0.4794(10) 0.4262(4) 0.076(4) Uani 0.500(18) 1 d D . P B 1
H77A H 0.612977 0.518526 0.448306 0.114 Uiso 0.500(18) 1 calc R U P B 1
H77B H 0.588817 0.492626 0.395722 0.114 Uiso 0.500(18) 1 calc R U P B 1
H77C H 0.607644 0.426264 0.434884 0.114 Uiso 0.500(18) 1 calc R U P B 1
C78 C 0.4622(2) 0.4450(5) 0.7153(2) 0.122(2) Uani 1 1 d . . . . .
H78A H 0.451822 0.441490 0.682142 0.183 Uiso 1 1 calc R U . . .
H78B H 0.427588 0.443762 0.722825 0.183 Uiso 1 1 calc R U . . .
H78C H 0.482783 0.494897 0.726370 0.183 Uiso 1 1 calc R U . . .
C79 C 0.9341(3) 0.7117(4) 0.8461(3) 0.096(3) Uani 0.782(8) 1 d D . P I 1
H79A H 0.906933 0.751176 0.849001 0.144 Uiso 0.782(8) 1 calc R U P I 1
H79B H 0.966191 0.706981 0.875168 0.144 Uiso 0.782(8) 1 calc R U P I 1
H79C H 0.948277 0.728473 0.822174 0.144 Uiso 0.782(8) 1 calc R U P I 1
C80 C 0.5906(4) 0.0672(4) 0.7001(3) 0.097(3) Uani 0.784(9) 1 d D . P E 1
H80A H 0.631340 0.065098 0.718948 0.146 Uiso 0.784(9) 1 calc R U P E 1
H80B H 0.573097 0.113148 0.709071 0.146 Uiso 0.784(9) 1 calc R U P E 1
H80C H 0.571956 0.018309 0.704490 0.146 Uiso 0.784(9) 1 calc R U P E 1
C81 C 0.7091(8) 0.8298(9) 0.5230(4) 0.106(6) Uani 0.511(9) 1 d D . P G 1
H81A H 0.694213 0.775916 0.514611 0.158 Uiso 0.511(9) 1 calc R U P G 1
H81B H 0.680101 0.868688 0.506171 0.158 Uiso 0.511(9) 1 calc R U P G 1
H81C H 0.743396 0.837071 0.515387 0.158 Uiso 0.511(9) 1 calc R U P G 1
C82 C 0.9509(8) 0.9178(7) 0.6784(10) 0.133(7) Uani 0.63(3) 1 d D . P F 1
H82A H 0.931538 0.926339 0.700091 0.200 Uiso 0.63(3) 1 calc R U P F 1
H82B H 0.983704 0.953811 0.685656 0.200 Uiso 0.63(3) 1 calc R U P F 1
H82C H 0.924335 0.928432 0.647325 0.200 Uiso 0.63(3) 1 calc R U P F 1
C83 C 0.5211(3) 0.0779(5) 0.6215(4) 0.118(4) Uani 0.784(9) 1 d D . P E 1
H83A H 0.516540 0.082885 0.589235 0.178 Uiso 0.784(9) 1 calc R U P E 1
H83B H 0.502389 0.029089 0.625879 0.178 Uiso 0.784(9) 1 calc R U P E 1
H83C H 0.503530 0.123928 0.630460 0.178 Uiso 0.784(9) 1 calc R U P E 1
C84 C 0.6085(5) 0.1650(5) 0.4256(2) 0.110(4) Uani 0.768(9) 1 d D . P J 1
H84A H 0.590683 0.126638 0.401101 0.165 Uiso 0.768(9) 1 calc R U P J 1
H84B H 0.578804 0.195636 0.431669 0.165 Uiso 0.768(9) 1 calc R U P J 1
H84C H 0.632930 0.201224 0.416282 0.165 Uiso 0.768(9) 1 calc R U P J 1
C85 C 0.8410(3) 0.1177(5) 0.6800(3) 0.168(4) Uani 1 1 d . . . . .
H85A H 0.809450 0.080037 0.667451 0.251 Uiso 1 1 calc R U . . .
H85B H 0.876100 0.088550 0.696841 0.251 Uiso 1 1 calc R U . . .
H85C H 0.832193 0.154586 0.700771 0.251 Uiso 1 1 calc R U . . .
C86 C 1.0371(8) 0.544(2) 0.6335(15) 0.133(11) Uani 0.42(4) 1 d D . P C 1
H86A H 1.029509 0.523844 0.602454 0.200 Uiso 0.42(4) 1 calc R U P C 1
H86B H 1.030665 0.601209 0.632478 0.200 Uiso 0.42(4) 1 calc R U P C 1
H86C H 1.076847 0.532227 0.652564 0.200 Uiso 0.42(4) 1 calc R U P C 1
C87 C 0.7476(6) 0.9240(6) 0.5900(5) 0.098(5) Uani 0.511(9) 1 d D . P G 1
H87A H 0.756497 0.928282 0.622973 0.146 Uiso 0.511(9) 1 calc R U P G 1
H87B H 0.782463 0.932656 0.583343 0.146 Uiso 0.511(9) 1 calc R U P G 1
H87C H 0.719169 0.964273 0.574127 0.146 Uiso 0.511(9) 1 calc R U P G 1
C89 C 0.6935(3) 0.0756(5) 0.4623(3) 0.112(4) Uani 0.768(9) 1 d D . P J 1
H89A H 0.714751 0.048734 0.491162 0.168 Uiso 0.768(9) 1 calc R U P J 1
H89B H 0.678731 0.036023 0.438010 0.168 Uiso 0.768(9) 1 calc R U P J 1
H89C H 0.718857 0.112478 0.454602 0.168 Uiso 0.768(9) 1 calc R U P J 1
C90 C 0.6797(8) 0.4197(10) 0.3910(3) 0.094(6) Uani 0.500(18) 1 d D . P B 1
H90A H 0.652390 0.433773 0.360714 0.141 Uiso 0.500(18) 1 calc R U P B 1
H90B H 0.718349 0.418801 0.390264 0.141 Uiso 0.500(18) 1 calc R U P B 1
H90C H 0.670231 0.367085 0.399706 0.141 Uiso 0.500(18) 1 calc R U P B 1
C94 C 0.6680(4) 0.8329(8) 0.5824(4) 0.089(4) Uani 0.511(9) 1 d D . P G 1
H94A H 0.675271 0.840213 0.614963 0.133 Uiso 0.511(9) 1 calc R U P G 1
H94B H 0.640688 0.873079 0.564717 0.133 Uiso 0.511(9) 1 calc R U P G 1
H94C H 0.652247 0.779710 0.572924 0.133 Uiso 0.511(9) 1 calc R U P G 1
C94A C 0.6853(8) 0.8088(12) 0.5326(6) 0.161(10) Uani 0.489(9) 1 d D . P G 2
H94D H 0.700426 0.769277 0.516941 0.241 Uiso 0.489(9) 1 calc R U P G 2
H94E H 0.658904 0.782932 0.544814 0.241 Uiso 0.489(9) 1 calc R U P G 2
H94F H 0.665009 0.850309 0.510844 0.241 Uiso 0.489(9) 1 calc R U P G 2
C87A C 0.7171(9) 0.9078(10) 0.5983(6) 0.149(9) Uani 0.489(9) 1 d D . P G 2
H87D H 0.690786 0.884469 0.611547 0.223 Uiso 0.489(9) 1 calc R U P G 2
H87E H 0.751193 0.927421 0.622809 0.223 Uiso 0.489(9) 1 calc R U P G 2
H87F H 0.698201 0.952071 0.578215 0.223 Uiso 0.489(9) 1 calc R U P G 2
C81A C 0.7744(5) 0.8806(7) 0.5506(5) 0.096(5) Uani 0.489(9) 1 d D . P G 2
H81D H 0.785107 0.839629 0.532981 0.144 Uiso 0.489(9) 1 calc R U P G 2
H81E H 0.755659 0.924815 0.530369 0.144 Uiso 0.489(9) 1 calc R U P G 2
H81F H 0.808651 0.900165 0.574962 0.144 Uiso 0.489(9) 1 calc R U P G 2
C42A C 0.7340(6) 0.8458(7) 0.5712(5) 0.061(3) Uani 0.489(9) 1 d D . P G 2
C90A C 0.7168(8) 0.4680(12) 0.3936(4) 0.113(6) Uani 0.500(18) 1 d D . P B 2
H90D H 0.752713 0.497824 0.404922 0.169 Uiso 0.500(18) 1 calc R U P B 2
H90E H 0.725037 0.410974 0.394025 0.169 Uiso 0.500(18) 1 calc R U P B 2
H90F H 0.694606 0.484658 0.362334 0.169 Uiso 0.500(18) 1 calc R U P B 2
C72A C 0.6745(8) 0.5748(7) 0.4258(7) 0.093(5) Uani 0.500(18) 1 d D . P B 2
H72D H 0.652584 0.586171 0.445409 0.140 Uiso 0.500(18) 1 calc R U P B 2
H72E H 0.711854 0.600955 0.438384 0.140 Uiso 0.500(18) 1 calc R U P B 2
H72F H 0.653798 0.594978 0.394996 0.140 Uiso 0.500(18) 1 calc R U P B 2
C25A C 0.6830(6) 0.4842(8) 0.4239(4) 0.059(3) Uani 0.500(18) 1 d D . P B 2
C77A C 0.6270(7) 0.4393(13) 0.4077(7) 0.150(9) Uani 0.500(18) 1 d D . P B 2
H77D H 0.606030 0.451030 0.428002 0.225 Uiso 0.500(18) 1 calc R U P B 2
H77E H 0.604108 0.455755 0.376544 0.225 Uiso 0.500(18) 1 calc R U P B 2
H77F H 0.634538 0.382071 0.408234 0.225 Uiso 0.500(18) 1 calc R U P B 2
C84A C 0.5786(7) 0.1394(19) 0.4477(10) 0.099(8) Uani 0.232(9) 1 d D . P J 2
H84D H 0.572289 0.195762 0.439377 0.149 Uiso 0.232(9) 1 calc R U P J 2
H84E H 0.560523 0.106599 0.420455 0.149 Uiso 0.232(9) 1 calc R U P J 2
H84F H 0.561776 0.126837 0.470630 0.149 Uiso 0.232(9) 1 calc R U P J 2
C89A C 0.6613(13) 0.1401(15) 0.4250(7) 0.085(7) Uani 0.232(9) 1 d D . P J 2
H89D H 0.654442 0.196352 0.416724 0.128 Uiso 0.232(9) 1 calc R U P J 2
H89E H 0.701902 0.128052 0.432898 0.128 Uiso 0.232(9) 1 calc R U P J 2
H89F H 0.638608 0.106997 0.399167 0.128 Uiso 0.232(9) 1 calc R U P J 2
C76A C 0.6535(16) 0.0387(9) 0.4799(8) 0.093(8) Uani 0.232(9) 1 d D . P J 2
H76D H 0.633966 0.005524 0.453184 0.140 Uiso 0.232(9) 1 calc R U P J 2
H76E H 0.694609 0.027834 0.490839 0.140 Uiso 0.232(9) 1 calc R U P J 2
H76F H 0.638804 0.026518 0.504178 0.140 Uiso 0.232(9) 1 calc R U P J 2
C86A C 1.0253(7) 0.5154(16) 0.6117(7) 0.116(7) Uani 0.58(4) 1 d D . P C 2
H86D H 1.006279 0.481684 0.585077 0.175 Uiso 0.58(4) 1 calc R U P C 2
H86E H 1.020737 0.571423 0.602372 0.175 Uiso 0.58(4) 1 calc R U P C 2
H86F H 1.066004 0.502168 0.624450 0.175 Uiso 0.58(4) 1 calc R U P C 2
C73A C 1.0275(7) 0.5530(13) 0.6885(7) 0.106(6) Uani 0.58(4) 1 d D . P C 2
H73D H 1.009953 0.543355 0.711306 0.159 Uiso 0.58(4) 1 calc R U P C 2
H73E H 1.068248 0.539844 0.701568 0.159 Uiso 0.58(4) 1 calc R U P C 2
H73F H 1.022981 0.609100 0.679490 0.159 Uiso 0.58(4) 1 calc R U P C 2
C28A C 0.9990(4) 0.5017(8) 0.6472(4) 0.048(3) Uani 0.58(4) 1 d D . P C 2
C56A C 1.0026(10) 0.4138(9) 0.6606(10) 0.091(6) Uani 0.58(4) 1 d D . P C 2
H56D H 0.983816 0.381548 0.633282 0.136 Uiso 0.58(4) 1 calc R U P C 2
H56E H 1.042782 0.398089 0.674423 0.136 Uiso 0.58(4) 1 calc R U P C 2
H56F H 0.983615 0.405566 0.682563 0.136 Uiso 0.58(4) 1 calc R U P C 2
C79A C 0.8967(10) 0.6711(16) 0.8710(6) 0.064(6) Uani 0.218(8) 1 d D . P I 2
H79D H 0.857855 0.662543 0.870375 0.096 Uiso 0.218(8) 1 calc R U P I 2
H79E H 0.924218 0.650518 0.899708 0.096 Uiso 0.218(8) 1 calc R U P I 2
H79F H 0.903219 0.728177 0.868693 0.096 Uiso 0.218(8) 1 calc R U P I 2
C68A C 0.8990(12) 0.5373(9) 0.8404(8) 0.084(7) Uani 0.218(8) 1 d D . P I 2
H68D H 0.903776 0.508313 0.814949 0.125 Uiso 0.218(8) 1 calc R U P I 2
H68E H 0.928704 0.521004 0.869107 0.125 Uiso 0.218(8) 1 calc R U P I 2
H68F H 0.861333 0.525413 0.841623 0.125 Uiso 0.218(8) 1 calc R U P I 2
C63A C 0.9606(7) 0.635(2) 0.8271(8) 0.085(8) Uani 0.218(8) 1 d D . P I 2
H63D H 0.958890 0.604273 0.800117 0.128 Uiso 0.218(8) 1 calc R U P I 2
H63E H 0.969379 0.690569 0.823176 0.128 Uiso 0.218(8) 1 calc R U P I 2
H63F H 0.990378 0.612910 0.854191 0.128 Uiso 0.218(8) 1 calc R U P I 2
C36A C 0.5799(9) 0.0723(10) 0.6393(8) 0.054(5) Uani 0.216(9) 1 d D . P E 2
C83A C 0.5313(11) 0.0833(15) 0.6560(12) 0.085(9) Uani 0.216(9) 1 d D . P E 2
H83D H 0.502690 0.118726 0.635201 0.128 Uiso 0.216(9) 1 calc R U P E 2
H83E H 0.513849 0.031616 0.657200 0.128 Uiso 0.216(9) 1 calc R U P E 2
H83F H 0.545702 0.106804 0.686674 0.128 Uiso 0.216(9) 1 calc R U P E 2
C80A C 0.6231(11) 0.0177(14) 0.6720(10) 0.094(8) Uani 0.216(9) 1 d D . P E 2
H80D H 0.655164 0.009704 0.661667 0.141 Uiso 0.216(9) 1 calc R U P E 2
H80E H 0.636978 0.041526 0.702532 0.141 Uiso 0.216(9) 1 calc R U P E 2
H80F H 0.605125 -0.033662 0.673058 0.141 Uiso 0.216(9) 1 calc R U P E 2
C70A C 0.5609(12) 0.0343(15) 0.5918(8) 0.095(9) Uani 0.216(9) 1 d D . P E 2
H70D H 0.594003 0.028401 0.582452 0.142 Uiso 0.216(9) 1 calc R U P E 2
H70E H 0.544325 -0.018121 0.592728 0.142 Uiso 0.216(9) 1 calc R U P E 2
H70F H 0.532368 0.068299 0.569868 0.142 Uiso 0.216(9) 1 calc R U P E 2
C82A C 0.9461(13) 0.9187(11) 0.6936(10) 0.075(6) Uani 0.37(3) 1 d D . P F 2
H82D H 0.935828 0.910949 0.720592 0.113 Uiso 0.37(3) 1 calc R U P F 2
H82E H 0.976392 0.958691 0.700187 0.113 Uiso 0.37(3) 1 calc R U P F 2
H82F H 0.912489 0.936980 0.668029 0.113 Uiso 0.37(3) 1 calc R U P F 2
C67A C 1.0173(10) 0.8079(18) 0.7201(11) 0.085(7) Uani 0.37(3) 1 d D . P F 2
H67D H 1.029313 0.757685 0.710499 0.127 Uiso 0.37(3) 1 calc R U P F 2
H67E H 1.048919 0.845960 0.728371 0.127 Uiso 0.37(3) 1 calc R U P F 2
H67F H 1.006119 0.798380 0.746543 0.127 Uiso 0.37(3) 1 calc R U P F 2
C71A C 0.9820(16) 0.856(2) 0.6395(9) 0.096(8) Uani 0.37(3) 1 d D . P F 2
H71D H 0.995592 0.806229 0.630635 0.145 Uiso 0.37(3) 1 calc R U P F 2
H71E H 0.948149 0.874534 0.614337 0.145 Uiso 0.37(3) 1 calc R U P F 2
H71F H 1.012051 0.896245 0.646495 0.145 Uiso 0.37(3) 1 calc R U P F 2
C41A C 0.9667(8) 0.8415(11) 0.6811(7) 0.053(4) Uani 0.37(3) 1 d D . P F 2
C48A C 0.7411(3) 0.2753(4) 0.8087(2) 0.0705(18) Uani 0.841(12) 1 d D . P H 2
C74A C 0.7414(5) 0.1894(4) 0.7949(3) 0.118(4) Uani 0.841(12) 1 d D . P H 2
H74D H 0.759116 0.185023 0.771844 0.177 Uiso 0.841(12) 1 calc R U P H 2
H74E H 0.763105 0.157641 0.821735 0.177 Uiso 0.841(12) 1 calc R U P H 2
H74F H 0.702052 0.169580 0.782203 0.177 Uiso 0.841(12) 1 calc R U P H 2
C65A C 0.7140(3) 0.2841(5) 0.8443(2) 0.089(2) Uani 0.841(12) 1 d D . P H 2
H65D H 0.714217 0.340309 0.852690 0.134 Uiso 0.841(12) 1 calc R U P H 2
H65E H 0.674492 0.264901 0.831830 0.134 Uiso 0.841(12) 1 calc R U P H 2
H65F H 0.735545 0.252962 0.871362 0.134 Uiso 0.841(12) 1 calc R U P H 2
C69A C 0.8032(3) 0.3076(6) 0.8272(3) 0.092(3) Uani 0.841(12) 1 d D . P H 2
H69D H 0.820249 0.301436 0.803784 0.138 Uiso 0.841(12) 1 calc R U P H 2
H69E H 0.802883 0.363964 0.834979 0.138 Uiso 0.841(12) 1 calc R U P H 2
H69F H 0.825722 0.277603 0.854555 0.138 Uiso 0.841(12) 1 calc R U P H 2
C19 C 1.1337(9) 0.4861(11) 1.0086(8) 0.275(11) Uani 0.5 1 d DG U P K -1
H19A H 1.154294 0.459708 1.037747 0.412 Uiso 0.5 1 calc R U P K -1
H19B H 1.148785 0.539950 1.009045 0.412 Uiso 0.5 1 calc R U P K -1
H19C H 1.138713 0.455678 0.983665 0.412 Uiso 0.5 1 calc R U P K -1
C1A C 1.0712(9) 0.4905(10) 1.0014(7) 0.193(9) Uani 0.5 1 d DG U P K -1
C1B C 1.0300(10) 0.4592(13) 0.9623(7) 0.208(10) Uani 0.5 1 d DG U P K -1
H1B H 1.041745 0.434393 0.939953 0.250 Uiso 0.5 1 calc R U P K -1
C1C C 0.9726(9) 0.4633(17) 0.9553(8) 0.208(10) Uani 0.5 1 d DG U P K -1
H1C H 0.945229 0.441559 0.928330 0.250 Uiso 0.5 1 calc R U P K -1
C1D C 0.9550(10) 0.4995(17) 0.9878(9) 0.207(9) Uani 0.5 1 d DG U P K -1
H1D H 0.915583 0.502794 0.983181 0.248 Uiso 0.5 1 calc R U P K -1
C1E C 0.9952(11) 0.5308(14) 1.0269(8) 0.200(9) Uani 0.5 1 d DG U P K -1
H1E H 0.983281 0.555288 1.049197 0.240 Uiso 0.5 1 calc R U P K -1
C1F C 1.0526(11) 0.5266(11) 1.0337(6) 0.195(9) Uani 0.5 1 d DG U P K -1
H1F H 1.079744 0.548579 1.060613 0.234 Uiso 0.5 1 calc R U P K -1
C45A C 0.8160(4) 0.4364(6) 0.7312(2) 0.047(2) Uani 0.686(18) 1 d D . P D 2
H45A H 0.819755 0.439178 0.762341 0.056 Uiso 0.686(18) 1 calc R U P D 2
C32A C 0.7959(5) 0.3933(6) 0.6627(3) 0.048(3) Uani 0.686(18) 1 d D . P D 2
H32A H 0.782499 0.360175 0.636423 0.058 Uiso 0.686(18) 1 calc R U P D 2
N37A N 0.8223(4) 0.4616(5) 0.6659(2) 0.059(2) Uani 0.686(18) 1 d D . P D 2
H37A H 0.830489 0.485049 0.643918 0.070 Uiso 0.686(18) 1 calc R U P D 2
N57A N 0.7913(5) 0.3792(8) 0.7015(3) 0.095(4) Uani 0.686(18) 1 d D . P D 2
H57A H 0.774174 0.337430 0.707600 0.114 Uiso 0.686(18) 1 calc R U P D 2
C38A C 0.8346(5) 0.4893(5) 0.7077(3) 0.053(3) Uani 0.686(18) 1 d D . P D 2
H38A H 0.853240 0.538135 0.719182 0.064 Uiso 0.686(18) 1 calc R U P D 2
C34A C 0.6837(13) 0.5101(12) 0.5657(7) 0.046(3) Uani 0.197(10) 1 d D U P A 2
H34A H 0.685932 0.476818 0.541929 0.055 Uiso 0.197(10) 1 calc R U P A 2
C43A C 0.6838(13) 0.5896(12) 0.5662(7) 0.041(3) Uani 0.197(10) 1 d D U P A 2
H43A H 0.683003 0.624176 0.542054 0.049 Uiso 0.197(10) 1 calc R U P A 2
N31A N 0.6851(11) 0.6102(11) 0.6071(6) 0.053(3) Uani 0.197(10) 1 d D U P A 2
H31A H 0.691227 0.658861 0.618101 0.064 Uiso 0.197(10) 1 calc R U P A 2
C22A C 0.676(2) 0.5487(14) 0.6289(10) 0.050(4) Uani 0.197(10) 1 d D U P A 2
H22A H 0.668754 0.548827 0.656532 0.059 Uiso 0.197(10) 1 calc R U P A 2
N1A N 0.6798(11) 0.4867(11) 0.6048(7) 0.052(3) Uani 0.197(10) 1 d D U P A 2
H1A H 0.679620 0.436875 0.613344 0.063 Uiso 0.197(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr3 F2 1.9681(19) . ?
Cr3 F3 1.9759(18) . ?
Cr3 O9 2.007(3) . ?
Cr3 O8 1.987(3) . ?
Cr3 O6 1.965(3) . ?
Cr3 O11 1.970(2) . ?
Cr7 F8 1.9841(18) . ?
Cr7 F7 1.965(2) . ?
Cr7 O29 1.991(2) . ?
Cr7 O26 2.009(2) . ?
Cr7 O28 1.960(2) . ?
Cr7 O31 1.992(3) . ?
Cr8 F7 1.9542(18) . ?
Cr8 F6 1.952(2) . ?
Cr8 O24 1.994(2) . ?
Cr8 O27 1.976(2) . ?
Cr8 O25 1.985(3) . ?
Cr8 O22 1.957(2) . ?
Cr6 F5 1.9506(19) . ?
Cr6 F6 1.956(2) . ?
Cr6 O18 1.991(2) . ?
Cr6 O21 1.970(2) . ?
Cr6 O23 1.987(3) . ?
Cr6 O20 1.961(3) . ?
Cr2 F2 1.9491(18) . ?
Cr2 F1 1.9514(18) . ?
Cr2 O2 1.989(2) . ?
Cr2 O5 1.957(2) . ?
Cr2 O4 1.959(2) . ?
Cr2 O7 1.974(3) . ?
Cr5 F5 1.9499(19) . ?
Cr5 F4 1.9348(19) . ?
Cr5 O16 1.976(2) . ?
Cr5 O17 1.970(3) . ?
Cr5 O14 1.958(3) . ?
Cr5 O19 1.952(2) . ?
Cr1 F8 1.9352(18) . ?
Cr1 F1 1.9572(19) . ?
Cr1 O1 1.964(2) . ?
Cr1 O32 1.993(2) . ?
Cr1 O3 1.963(2) . ?
Cr1 O30 1.949(2) . ?
Cr4 F4 1.9841(19) . ?
Cr4 F3 1.9502(19) . ?
Cr4 O10 2.003(2) . ?
Cr4 O13 1.974(3) . ?
Cr4 O12 1.966(3) . ?
Cr4 O15 1.969(3) . ?
O24 C4 1.258(4) . ?
O1 C2 1.261(4) . ?
O32 C1 1.260(4) . ?
O3 C15 1.253(4) . ?
O29 C6 1.257(4) . ?
O2 C2 1.258(4) . ?
O18 C3 1.246(4) . ?
O10 C5 1.265(4) . ?
O30 C6 1.259(4) . ?
O26 C7 1.252(4) . ?
O27 C16 1.265(4) . ?
O28 C16 1.254(4) . ?
O9 C5 1.245(4) . ?
O8 C17 1.261(5) . ?
O6 C8 1.255(4) . ?
O31 C1 1.267(4) . ?
O13 C9 1.257(4) . ?
O21 C11 1.256(5) . ?
O16 C10 1.256(4) . ?
O5 C8 1.257(4) . ?
O4 C15 1.258(4) . ?
O12 C13 1.252(4) . ?
O25 C7 1.261(4) . ?
O17 C3 1.259(4) . ?
O11 C13 1.248(4) . ?
O15 C10 1.246(4) . ?
O23 C4 1.256(4) . ?
O14 C9 1.240(4) . ?
O22 C11 1.263(4) . ?
O7 C17 1.250(5) . ?
O20 C14 1.248(4) . ?
O19 C14 1.263(4) . ?
C1 C18 1.519(5) . ?
C2 C20 1.528(5) . ?
C3 C25 1.519(10) . ?
C3 C25A 1.524(11) . ?
C4 C28 1.529(12) . ?
C4 C28A 1.523(9) . ?
C5 C21 1.522(5) . ?
C6 C23 1.525(5) . ?
C7 C42 1.531(10) . ?
C7 C42A 1.515(11) . ?
C8 C26 1.529(5) . ?
C9 C33 1.519(5) . ?
C10 C49 1.525(5) . ?
C11 C27 1.532(5) . ?
C12 C15 1.524(4) . ?
C12 C24 1.530(5) . ?
C12 C35 1.530(5) . ?
C12 C39 1.537(5) . ?
C13 C36 1.532(7) . ?
C13 C36A 1.542(16) . ?
C14 C29 1.527(5) . ?
C16 C41 1.526(9) . ?
C16 C41A 1.526(13) . ?
C17 C48 1.550(18) . ?
C17 C48A 1.542(6) . ?
C18 C63 1.483(6) . ?
C18 C68 1.530(7) . ?
C18 C79 1.547(7) . ?
C18 C79A 1.439(15) . ?
C18 C68A 1.589(16) . ?
C18 C63A 1.502(15) . ?
C22 H22 0.9500 . ?
C22 N1 1.324(8) . ?
C22 N31 1.286(6) . ?
C20 C40 1.510(6) . ?
C20 C52 1.531(6) . ?
C20 C61 1.531(6) . ?
C21 C51 1.514(6) . ?
C21 C58 1.510(6) . ?
C21 C60 1.529(6) . ?
N1 H1 0.8800 . ?
N1 C34 1.333(6) . ?
C23 C47 1.525(5) . ?
C23 C55 1.538(6) . ?
C23 C59 1.508(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C72 1.528(12) . ?
C25 C77 1.528(12) . ?
C25 C90 1.514(12) . ?
C26 C30 1.512(5) . ?
C26 C64 1.519(6) . ?
C26 C78 1.521(7) . ?
C27 C46 1.516(6) . ?
C27 C50 1.524(6) . ?
C27 C53 1.516(6) . ?
C28 C56 1.530(14) . ?
C28 C73 1.523(15) . ?
C28 C86 1.491(14) . ?
C29 C44 1.532(6) . ?
C29 C54 1.490(7) . ?
C29 C62 1.535(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N31 H31 0.8800 . ?
N31 C43 1.354(7) . ?
C32 H32 0.9500 . ?
C32 N37 1.305(13) . ?
C32 N57 1.310(12) . ?
C33 C76 1.535(8) . ?
C33 C84 1.478(8) . ?
C33 C89 1.536(8) . ?
C33 C84A 1.548(16) . ?
C33 C89A 1.579(16) . ?
C33 C76A 1.454(15) . ?
C34 H34 0.9500 . ?
C34 C43 1.306(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C70 1.518(9) . ?
C36 C80 1.510(9) . ?
C36 C83 1.510(9) . ?
N37 H37 0.8800 . ?
N37 C38 1.360(12) . ?
C38 H38 0.9500 . ?
C38 C45 1.283(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C67 1.535(11) . ?
C41 C71 1.500(10) . ?
C41 C82 1.501(10) . ?
C42 C81 1.514(14) . ?
C42 C87 1.516(13) . ?
C42 C94 1.533(14) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 N57 1.325(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C65 1.505(19) . ?
C48 C69 1.569(19) . ?
C48 C74 1.518(19) . ?
C49 C66 1.549(7) . ?
C49 C75 1.520(8) . ?
C49 C85 1.452(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N57 H57 0.8800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C94A C42A 1.511(16) . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
C87A C42A 1.500(14) . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
C81A C42A 1.504(14) . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?
C90A C25A 1.509(13) . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C72A C25A 1.543(13) . ?
C25A C77A 1.513(13) . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 0.9800 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C86A C28A 1.506(11) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C73A C28A 1.506(11) . ?
C28A C56A 1.529(12) . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C36A C83A 1.505(18) . ?
C36A C80A 1.507(19) . ?
C36A C70A 1.531(18) . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C82A C41A 1.501(15) . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C67A C41A 1.521(15) . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C71A C41A 1.505(14) . ?
C48A C74A 1.509(9) . ?
C48A C65A 1.509(9) . ?
C48A C69A 1.554(9) . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C1A 1.5050 . ?
C1A C1B 1.3933 . ?
C1A C1F 1.3962 . ?
C1B H1B 0.9500 . ?
C1B C1C 1.3788 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.3899 . ?
C1D H1D 0.9500 . ?
C1D C1E 1.3807 . ?
C1E H1E 0.9500 . ?
C1E C1F 1.3794 . ?
C1F H1F 0.9500 . ?
C45A H45A 0.9500 . ?
C45A N57A 1.325(8) . ?
C45A C38A 1.341(8) . ?
C32A H32A 0.9500 . ?
C32A N37A 1.313(9) . ?
C32A N57A 1.287(8) . ?
N37A H37A 0.8800 . ?
N37A C38A 1.320(7) . ?
N57A H57A 0.8800 . ?
C38A H38A 0.9500 . ?
C34A H34A 0.9500 . ?
C34A C43A 1.337(15) . ?
C34A N1A 1.326(13) . ?
C43A H43A 0.9500 . ?
C43A N31A 1.316(13) . ?
N31A H31A 0.8800 . ?
N31A C22A 1.304(14) . ?
C22A H22A 0.9500 . ?
C22A N1A 1.310(14) . ?
N1A H1A 0.8800 . ?

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 Cr3 F3 86.89(8) . . ?
F2 Cr3 O9 87.74(10) . . ?
F2 Cr3 O8 90.63(10) . . ?
F2 Cr3 O11 178.41(9) . . ?
F3 Cr3 O9 87.21(9) . . ?
F3 Cr3 O8 89.28(10) . . ?
O8 Cr3 O9 176.21(12) . . ?
O6 Cr3 F2 91.47(9) . . ?
O6 Cr3 F3 176.63(11) . . ?
O6 Cr3 O9 89.79(12) . . ?
O6 Cr3 O8 93.68(12) . . ?
O6 Cr3 O11 89.21(11) . . ?
O11 Cr3 F3 92.36(9) . . ?
O11 Cr3 O9 90.83(11) . . ?
O11 Cr3 O8 90.76(11) . . ?
F8 Cr7 O29 93.11(9) . . ?
F8 Cr7 O26 88.64(9) . . ?
F8 Cr7 O31 88.18(9) . . ?
F7 Cr7 F8 85.15(8) . . ?
F7 Cr7 O29 178.22(9) . . ?
F7 Cr7 O26 92.35(9) . . ?
F7 Cr7 O31 88.72(9) . . ?
O29 Cr7 O26 87.99(11) . . ?
O29 Cr7 O31 90.84(11) . . ?
O28 Cr7 F8 175.71(10) . . ?
O28 Cr7 F7 90.65(9) . . ?
O28 Cr7 O29 91.09(10) . . ?
O28 Cr7 O26 92.39(10) . . ?
O28 Cr7 O31 90.87(11) . . ?
O31 Cr7 O26 176.55(10) . . ?
F7 Cr8 O24 89.66(9) . . ?
F7 Cr8 O27 92.16(9) . . ?
F7 Cr8 O25 88.92(10) . . ?
F7 Cr8 O22 177.95(10) . . ?
F6 Cr8 F7 88.41(8) . . ?
F6 Cr8 O24 91.73(9) . . ?
F6 Cr8 O27 178.82(9) . . ?
F6 Cr8 O25 89.07(10) . . ?
F6 Cr8 O22 90.57(10) . . ?
O27 Cr8 O24 87.25(10) . . ?
O27 Cr8 O25 91.97(11) . . ?
O25 Cr8 O24 178.35(10) . . ?
O22 Cr8 O24 92.15(11) . . ?
O22 Cr8 O27 88.90(11) . . ?
O22 Cr8 O25 89.28(11) . . ?
F5 Cr6 F6 87.93(8) . . ?
F5 Cr6 O18 91.54(9) . . ?
F5 Cr6 O21 179.39(11) . . ?
F5 Cr6 O23 88.44(10) . . ?
F5 Cr6 O20 90.89(10) . . ?
F6 Cr6 O18 90.58(9) . . ?
F6 Cr6 O21 91.91(10) . . ?
F6 Cr6 O23 88.24(10) . . ?
F6 Cr6 O20 176.38(11) . . ?
O21 Cr6 O18 87.88(10) . . ?
O21 Cr6 O23 92.14(11) . . ?
O23 Cr6 O18 178.82(12) . . ?
O20 Cr6 O18 92.88(11) . . ?
O20 Cr6 O21 89.30(11) . . ?
O20 Cr6 O23 88.30(12) . . ?
F2 Cr2 F1 87.48(8) . . ?
F2 Cr2 O2 87.81(9) . . ?
F2 Cr2 O5 93.36(9) . . ?
F2 Cr2 O4 178.43(10) . . ?
F2 Cr2 O7 89.23(10) . . ?
F1 Cr2 O2 90.27(9) . . ?
F1 Cr2 O5 178.18(10) . . ?
F1 Cr2 O4 91.20(9) . . ?
F1 Cr2 O7 89.65(10) . . ?
O5 Cr2 O2 88.14(11) . . ?
O5 Cr2 O4 87.98(10) . . ?
O5 Cr2 O7 91.98(12) . . ?
O4 Cr2 O2 93.05(11) . . ?
O4 Cr2 O7 89.91(12) . . ?
O7 Cr2 O2 177.04(11) . . ?
F5 Cr5 O16 88.47(10) . . ?
F5 Cr5 O17 90.33(10) . . ?
F5 Cr5 O14 178.40(11) . . ?
F5 Cr5 O19 91.90(10) . . ?
F4 Cr5 F5 88.63(8) . . ?
F4 Cr5 O16 90.91(9) . . ?
F4 Cr5 O17 90.84(10) . . ?
F4 Cr5 O14 90.99(10) . . ?
F4 Cr5 O19 178.46(11) . . ?
O17 Cr5 O16 177.86(11) . . ?
O14 Cr5 O16 93.09(12) . . ?
O14 Cr5 O17 88.12(12) . . ?
O19 Cr5 O16 87.65(11) . . ?
O19 Cr5 O17 90.61(12) . . ?
O19 Cr5 O14 88.53(11) . . ?
F8 Cr1 F1 88.27(8) . . ?
F8 Cr1 O1 87.40(9) . . ?
F8 Cr1 O32 92.02(8) . . ?
F8 Cr1 O3 178.82(9) . . ?
F8 Cr1 O30 91.49(9) . . ?
F1 Cr1 O1 88.94(9) . . ?
F1 Cr1 O32 89.97(9) . . ?
F1 Cr1 O3 92.90(9) . . ?
O1 Cr1 O32 178.79(11) . . ?
O3 Cr1 O1 92.76(10) . . ?
O3 Cr1 O32 87.84(10) . . ?
O30 Cr1 F1 179.02(11) . . ?
O30 Cr1 O1 90.10(11) . . ?
O30 Cr1 O32 90.98(10) . . ?
O30 Cr1 O3 87.35(10) . . ?
F4 Cr4 O10 90.32(9) . . ?
F3 Cr4 F4 86.71(8) . . ?
F3 Cr4 O10 92.48(9) . . ?
F3 Cr4 O13 179.09(11) . . ?
F3 Cr4 O12 91.38(10) . . ?
F3 Cr4 O15 88.63(10) . . ?
O13 Cr4 F4 92.63(9) . . ?
O13 Cr4 O10 86.90(11) . . ?
O12 Cr4 F4 177.99(10) . . ?
O12 Cr4 O10 89.16(11) . . ?
O12 Cr4 O13 89.27(11) . . ?
O12 Cr4 O15 90.85(11) . . ?
O15 Cr4 F4 89.71(10) . . ?
O15 Cr4 O10 178.89(11) . . ?
O15 Cr4 O13 91.99(12) . . ?
Cr2 F2 Cr3 121.85(9) . . ?
Cr1 F8 Cr7 121.89(9) . . ?
Cr2 F1 Cr1 122.81(9) . . ?
Cr5 F5 Cr6 123.14(9) . . ?
Cr8 F7 Cr7 121.48(10) . . ?
Cr5 F4 Cr4 122.31(10) . . ?
Cr8 F6 Cr6 123.10(9) . . ?
Cr4 F3 Cr3 122.11(9) . . ?
C4 O24 Cr8 134.6(2) . . ?
C2 O1 Cr1 131.3(2) . . ?
C1 O32 Cr1 135.7(2) . . ?
C15 O3 Cr1 135.3(2) . . ?
C6 O29 Cr7 133.9(2) . . ?
C2 O2 Cr2 134.8(2) . . ?
C3 O18 Cr6 135.6(2) . . ?
C5 O10 Cr4 134.1(2) . . ?
C6 O30 Cr1 130.3(2) . . ?
C7 O26 Cr7 134.5(2) . . ?
C16 O27 Cr8 133.9(2) . . ?
C16 O28 Cr7 128.8(2) . . ?
C5 O9 Cr3 125.6(2) . . ?
C17 O8 Cr3 135.2(3) . . ?
C8 O6 Cr3 130.3(2) . . ?
C1 O31 Cr7 127.5(2) . . ?
C9 O13 Cr4 134.2(2) . . ?
C11 O21 Cr6 134.9(2) . . ?
C10 O16 Cr5 136.5(2) . . ?
C8 O5 Cr2 135.5(2) . . ?
C15 O4 Cr2 131.2(2) . . ?
C13 O12 Cr4 128.8(2) . . ?
C7 O25 Cr8 127.3(2) . . ?
C3 O17 Cr5 131.3(2) . . ?
C13 O11 Cr3 136.1(2) . . ?
C10 O15 Cr4 131.9(2) . . ?
C4 O23 Cr6 129.1(2) . . ?
C9 O14 Cr5 133.3(2) . . ?
C11 O22 Cr8 130.3(2) . . ?
C17 O7 Cr2 129.4(3) . . ?
C14 O20 Cr6 132.3(2) . . ?
C14 O19 Cr5 135.0(2) . . ?
O32 C1 O31 124.9(3) . . ?
O32 C1 C18 118.2(3) . . ?
O31 C1 C18 116.9(3) . . ?
O1 C2 C20 117.6(3) . . ?
O2 C2 O1 125.6(3) . . ?
O2 C2 C20 116.8(3) . . ?
O18 C3 O17 125.6(3) . . ?
O18 C3 C25 120.5(5) . . ?
O18 C3 C25A 114.4(6) . . ?
O17 C3 C25 113.8(5) . . ?
O17 C3 C25A 119.9(6) . . ?
O24 C4 C28 115.3(8) . . ?
O24 C4 C28A 118.1(6) . . ?
O23 C4 O24 126.0(3) . . ?
O23 C4 C28 118.8(8) . . ?
O23 C4 C28A 115.7(6) . . ?
O10 C5 C21 117.6(3) . . ?
O9 C5 O10 125.4(3) . . ?
O9 C5 C21 117.1(3) . . ?
O29 C6 O30 125.7(3) . . ?
O29 C6 C23 117.4(3) . . ?
O30 C6 C23 116.9(3) . . ?
O26 C7 O25 125.6(3) . . ?
O26 C7 C42 115.5(6) . . ?
O26 C7 C42A 119.4(6) . . ?
O25 C7 C42 118.8(6) . . ?
O25 C7 C42A 114.5(6) . . ?
O6 C8 O5 125.4(3) . . ?
O6 C8 C26 116.9(3) . . ?
O5 C8 C26 117.6(3) . . ?
O13 C9 C33 117.8(3) . . ?
O14 C9 O13 125.6(3) . . ?
O14 C9 C33 116.6(3) . . ?
O16 C10 C49 115.7(3) . . ?
O15 C10 O16 125.4(3) . . ?
O15 C10 C49 118.9(3) . . ?
O21 C11 O22 125.7(3) . . ?
O21 C11 C27 119.0(3) . . ?
O22 C11 C27 115.3(4) . . ?
C15 C12 C24 109.2(3) . . ?
C15 C12 C35 111.4(3) . . ?
C15 C12 C39 106.4(3) . . ?
C24 C12 C35 110.1(3) . . ?
C24 C12 C39 110.3(3) . . ?
C35 C12 C39 109.4(3) . . ?
O12 C13 C36 119.0(4) . . ?
O12 C13 C36A 111.8(8) . . ?
O11 C13 O12 125.9(3) . . ?
O11 C13 C36 115.1(4) . . ?
O11 C13 C36A 121.6(9) . . ?
O20 C14 O19 125.0(3) . . ?
O20 C14 C29 117.4(3) . . ?
O19 C14 C29 117.5(4) . . ?
O3 C15 O4 125.7(3) . . ?
O3 C15 C12 117.6(3) . . ?
O4 C15 C12 116.7(3) . . ?
O27 C16 C41 116.8(6) . . ?
O27 C16 C41A 117.9(7) . . ?
O28 C16 O27 125.8(3) . . ?
O28 C16 C41 117.4(6) . . ?
O28 C16 C41A 115.9(8) . . ?
O8 C17 C48 120.2(12) . . ?
O8 C17 C48A 116.5(4) . . ?
O7 C17 O8 126.8(4) . . ?
O7 C17 C48 112.1(12) . . ?
O7 C17 C48A 116.5(4) . . ?
C1 C18 C68 111.1(4) . . ?
C1 C18 C79 105.2(4) . . ?
C1 C18 C68A 101.8(9) . . ?
C63 C18 C1 112.1(4) . . ?
C63 C18 C68 111.4(5) . . ?
C63 C18 C79 110.1(5) . . ?
C68 C18 C79 106.7(6) . . ?
C79A C18 C1 112.8(9) . . ?
C79A C18 C68A 108.2(15) . . ?
C79A C18 C63A 119.0(16) . . ?
C63A C18 C1 111.5(9) . . ?
C63A C18 C68A 101.3(17) . . ?
N1 C22 H22 126.3 . . ?
N31 C22 H22 126.3 . . ?
N31 C22 N1 107.5(5) . . ?
C2 C20 C52 110.3(3) . . ?
C2 C20 C61 106.9(3) . . ?
C40 C20 C2 109.5(4) . . ?
C40 C20 C52 109.3(4) . . ?
C40 C20 C61 109.7(4) . . ?
C52 C20 C61 111.1(4) . . ?
C5 C21 C60 108.1(4) . . ?
C51 C21 C5 111.3(3) . . ?
C51 C21 C60 109.9(4) . . ?
C58 C21 C5 107.1(4) . . ?
C58 C21 C51 109.8(4) . . ?
C58 C21 C60 110.5(4) . . ?
C22 N1 H1 125.7 . . ?
C22 N1 C34 108.6(5) . . ?
C34 N1 H1 125.7 . . ?
C6 C23 C55 106.1(3) . . ?
C47 C23 C6 110.7(3) . . ?
C47 C23 C55 107.9(4) . . ?
C59 C23 C6 110.4(3) . . ?
C59 C23 C47 111.6(4) . . ?
C59 C23 C55 109.9(4) . . ?
C12 C24 H24A 109.5 . . ?
C12 C24 H24B 109.5 . . ?
C12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C25 C72 111.6(10) . . ?
C3 C25 C77 110.5(8) . . ?
C77 C25 C72 110.2(10) . . ?
C90 C25 C3 107.4(8) . . ?
C90 C25 C72 109.2(11) . . ?
C90 C25 C77 107.8(10) . . ?
C30 C26 C8 109.2(3) . . ?
C30 C26 C64 110.7(4) . . ?
C30 C26 C78 109.1(4) . . ?
C64 C26 C8 109.9(4) . . ?
C64 C26 C78 111.4(5) . . ?
C78 C26 C8 106.5(3) . . ?
C46 C27 C11 109.6(3) . . ?
C46 C27 C50 110.5(4) . . ?
C50 C27 C11 109.9(4) . . ?
C53 C27 C11 106.3(3) . . ?
C53 C27 C46 109.4(4) . . ?
C53 C27 C50 111.0(4) . . ?
C4 C28 C56 110.1(14) . . ?
C73 C28 C4 106.8(12) . . ?
C73 C28 C56 111.7(15) . . ?
C86 C28 C4 108.6(12) . . ?
C86 C28 C56 108.7(15) . . ?
C86 C28 C73 110.9(14) . . ?
C14 C29 C44 106.5(3) . . ?
C14 C29 C62 110.2(4) . . ?
C44 C29 C62 108.5(4) . . ?
C54 C29 C14 108.9(4) . . ?
C54 C29 C44 111.2(4) . . ?
C54 C29 C62 111.3(4) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 N31 H31 125.3 . . ?
C22 N31 C43 109.3(5) . . ?
C43 N31 H31 125.3 . . ?
N37 C32 H32 127.4 . . ?
N37 C32 N57 105.2(12) . . ?
N57 C32 H32 127.4 . . ?
C9 C33 C76 110.3(4) . . ?
C9 C33 C89 104.9(4) . . ?
C9 C33 C84A 108.0(9) . . ?
C9 C33 C89A 110.3(9) . . ?
C76 C33 C89 106.8(6) . . ?
C84 C33 C9 109.5(4) . . ?
C84 C33 C76 111.5(6) . . ?
C84 C33 C89 113.7(7) . . ?
C84A C33 C89A 101.7(17) . . ?
C76A C33 C9 115.9(10) . . ?
C76A C33 C84A 110.2(19) . . ?
C76A C33 C89A 109.7(15) . . ?
N1 C34 H34 126.1 . . ?
C43 C34 N1 107.8(5) . . ?
C43 C34 H34 126.1 . . ?
C12 C35 H35A 109.5 . . ?
C12 C35 H35B 109.5 . . ?
C12 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C70 C36 C13 110.1(5) . . ?
C80 C36 C13 109.6(5) . . ?
C80 C36 C70 108.7(7) . . ?
C83 C36 C13 106.8(6) . . ?
C83 C36 C70 112.2(8) . . ?
C83 C36 C80 109.4(7) . . ?
C32 N37 H37 126.1 . . ?
C32 N37 C38 107.9(11) . . ?
C38 N37 H37 126.1 . . ?
N37 C38 H38 126.6 . . ?
C45 C38 N37 106.7(11) . . ?
C45 C38 H38 126.6 . . ?
C12 C39 H39A 109.5 . . ?
C12 C39 H39B 109.5 . . ?
C12 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C20 C40 H40A 109.5 . . ?
C20 C40 H40B 109.5 . . ?
C20 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C16 C41 C67 107.9(9) . . ?
C71 C41 C16 111.5(8) . . ?
C71 C41 C67 109.6(9) . . ?
C71 C41 C82 110.8(9) . . ?
C82 C41 C16 106.0(9) . . ?
C82 C41 C67 111.0(11) . . ?
C7 C42 C94 107.9(8) . . ?
C81 C42 C7 112.4(10) . . ?
C81 C42 C87 113.2(11) . . ?
C81 C42 C94 106.0(11) . . ?
C87 C42 C7 109.4(9) . . ?
C87 C42 C94 107.6(11) . . ?
N31 C43 H43 126.6 . . ?
C34 C43 N31 106.8(5) . . ?
C34 C43 H43 126.6 . . ?
C29 C44 H44A 109.5 . . ?
C29 C44 H44B 109.5 . . ?
C29 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45 126.2 . . ?
C38 C45 N57 107.5(10) . . ?
N57 C45 H45 126.2 . . ?
C27 C46 H46A 109.5 . . ?
C27 C46 H46B 109.5 . . ?
C27 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C23 C47 H47A 109.5 . . ?
C23 C47 H47B 109.5 . . ?
C23 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C17 C48 C69 109(2) . . ?
C65 C48 C17 103.9(19) . . ?
C65 C48 C69 111(2) . . ?
C65 C48 C74 115(2) . . ?
C74 C48 C17 110.0(18) . . ?
C74 C48 C69 108(2) . . ?
C10 C49 C66 108.5(4) . . ?
C75 C49 C10 107.2(4) . . ?
C75 C49 C66 104.2(5) . . ?
C85 C49 C10 112.2(4) . . ?
C85 C49 C66 111.1(5) . . ?
C85 C49 C75 113.3(6) . . ?
C27 C50 H50A 109.5 . . ?
C27 C50 H50B 109.5 . . ?
C27 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C21 C51 H51A 109.5 . . ?
C21 C51 H51B 109.5 . . ?
C21 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C20 C52 H52A 109.5 . . ?
C20 C52 H52B 109.5 . . ?
C20 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C27 C53 H53A 109.5 . . ?
C27 C53 H53B 109.5 . . ?
C27 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C29 C54 H54A 109.5 . . ?
C29 C54 H54B 109.5 . . ?
C29 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C23 C55 H55A 109.5 . . ?
C23 C55 H55B 109.5 . . ?
C23 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C28 C56 H56A 109.5 . . ?
C28 C56 H56B 109.5 . . ?
C28 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C32 N57 C45 109.6(10) . . ?
C32 N57 H57 125.2 . . ?
C45 N57 H57 125.2 . . ?
C21 C58 H58A 109.5 . . ?
C21 C58 H58B 109.5 . . ?
C21 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C23 C59 H59A 109.5 . . ?
C23 C59 H59B 109.5 . . ?
C23 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C21 C60 H60A 109.5 . . ?
C21 C60 H60B 109.5 . . ?
C21 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C20 C61 H61A 109.5 . . ?
C20 C61 H61B 109.5 . . ?
C20 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C29 C62 H62A 109.5 . . ?
C29 C62 H62B 109.5 . . ?
C29 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C18 C63 H63A 109.5 . . ?
C18 C63 H63B 109.5 . . ?
C18 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C26 C64 H64A 109.5 . . ?
C26 C64 H64B 109.5 . . ?
C26 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C48 C65 H65A 109.5 . . ?
C48 C65 H65B 109.5 . . ?
C48 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C49 C66 H66A 109.5 . . ?
C49 C66 H66B 109.5 . . ?
C49 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C41 C67 H67A 109.5 . . ?
C41 C67 H67B 109.5 . . ?
C41 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C18 C68 H68A 109.5 . . ?
C18 C68 H68B 109.5 . . ?
C18 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C48 C69 H69A 109.5 . . ?
C48 C69 H69B 109.5 . . ?
C48 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C36 C70 H70A 109.5 . . ?
C36 C70 H70B 109.5 . . ?
C36 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C41 C71 H71A 109.5 . . ?
C41 C71 H71B 109.5 . . ?
C41 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C25 C72 H72A 109.5 . . ?
C25 C72 H72B 109.5 . . ?
C25 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C28 C73 H73A 109.5 . . ?
C28 C73 H73B 109.5 . . ?
C28 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C48 C74 H74A 109.5 . . ?
C48 C74 H74B 109.5 . . ?
C48 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C49 C75 H75A 109.5 . . ?
C49 C75 H75B 109.5 . . ?
C49 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C33 C76 H76A 109.5 . . ?
C33 C76 H76B 109.5 . . ?
C33 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C25 C77 H77A 109.5 . . ?
C25 C77 H77B 109.5 . . ?
C25 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C26 C78 H78A 109.5 . . ?
C26 C78 H78B 109.5 . . ?
C26 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C18 C79 H79A 109.5 . . ?
C18 C79 H79B 109.5 . . ?
C18 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C36 C80 H80A 109.5 . . ?
C36 C80 H80B 109.5 . . ?
C36 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C42 C81 H81A 109.5 . . ?
C42 C81 H81B 109.5 . . ?
C42 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C41 C82 H82A 109.5 . . ?
C41 C82 H82B 109.5 . . ?
C41 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C36 C83 H83A 109.5 . . ?
C36 C83 H83B 109.5 . . ?
C36 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C33 C84 H84A 109.5 . . ?
C33 C84 H84B 109.5 . . ?
C33 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C49 C85 H85A 109.5 . . ?
C49 C85 H85B 109.5 . . ?
C49 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C28 C86 H86A 109.5 . . ?
C28 C86 H86B 109.5 . . ?
C28 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C42 C87 H87A 109.5 . . ?
C42 C87 H87B 109.5 . . ?
C42 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C33 C89 H89A 109.5 . . ?
C33 C89 H89B 109.5 . . ?
C33 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C25 C90 H90A 109.5 . . ?
C25 C90 H90B 109.5 . . ?
C25 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C42 C94 H94A 109.5 . . ?
C42 C94 H94B 109.5 . . ?
C42 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C42A C94A H94D 109.5 . . ?
C42A C94A H94E 109.5 . . ?
C42A C94A H94F 109.5 . . ?
H87D C87A H87E 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C42A C87A H87D 109.5 . . ?
C42A C87A H87E 109.5 . . ?
C42A C87A H87F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C42A C81A H81D 109.5 . . ?
C42A C81A H81E 109.5 . . ?
C42A C81A H81F 109.5 . . ?
C94A C42A C7 107.4(11) . . ?
C87A C42A C7 110.0(10) . . ?
C87A C42A C94A 115.4(14) . . ?
C87A C42A C81A 110.2(12) . . ?
C81A C42A C7 106.6(8) . . ?
C81A C42A C94A 106.9(12) . . ?
H90D C90A H90E 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C25A C90A H90D 109.5 . . ?
C25A C90A H90E 109.5 . . ?
C25A C90A H90F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C25A C72A H72D 109.5 . . ?
C25A C72A H72E 109.5 . . ?
C25A C72A H72F 109.5 . . ?
C3 C25A C72A 107.8(11) . . ?
C90A C25A C3 106.7(9) . . ?
C90A C25A C72A 108.7(11) . . ?
C90A C25A C77A 111.4(12) . . ?
C77A C25A C3 109.5(9) . . ?
C77A C25A C72A 112.4(12) . . ?
C25A C77A H77D 109.5 . . ?
C25A C77A H77E 109.5 . . ?
C25A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C33 C84A H84D 109.5 . . ?
C33 C84A H84E 109.5 . . ?
C33 C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C33 C89A H89D 109.5 . . ?
C33 C89A H89E 109.5 . . ?
C33 C89A H89F 109.5 . . ?
H89D C89A H89E 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
C33 C76A H76D 109.5 . . ?
C33 C76A H76E 109.5 . . ?
C33 C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
H86D C86A H86E 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C28A C86A H86D 109.5 . . ?
C28A C86A H86E 109.5 . . ?
C28A C86A H86F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C28A C73A H73D 109.5 . . ?
C28A C73A H73E 109.5 . . ?
C28A C73A H73F 109.5 . . ?
C4 C28A C56A 109.6(11) . . ?
C86A C28A C4 104.9(9) . . ?
C86A C28A C56A 110.6(11) . . ?
C73A C28A C4 110.3(8) . . ?
C73A C28A C86A 110.4(10) . . ?
C73A C28A C56A 110.8(11) . . ?
C28A C56A H56D 109.5 . . ?
C28A C56A H56E 109.5 . . ?
C28A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C18 C79A H79D 109.5 . . ?
C18 C79A H79E 109.5 . . ?
C18 C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C18 C68A H68D 109.5 . . ?
C18 C68A H68E 109.5 . . ?
C18 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C18 C63A H63D 109.5 . . ?
C18 C63A H63E 109.5 . . ?
C18 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C83A C36A C13 107.6(14) . . ?
C83A C36A C80A 108.2(19) . . ?
C83A C36A C70A 112.6(19) . . ?
C80A C36A C13 105.9(15) . . ?
C80A C36A C70A 107.7(18) . . ?
C70A C36A C13 114.5(14) . . ?
C36A C83A H83D 109.5 . . ?
C36A C83A H83E 109.5 . . ?
C36A C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C36A C80A H80D 109.5 . . ?
C36A C80A H80E 109.5 . . ?
C36A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C36A C70A H70D 109.5 . . ?
C36A C70A H70E 109.5 . . ?
C36A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C41A C82A H82D 109.5 . . ?
C41A C82A H82E 109.5 . . ?
C41A C82A H82F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C41A C67A H67D 109.5 . . ?
C41A C67A H67E 109.5 . . ?
C41A C67A H67F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C41A C71A H71D 109.5 . . ?
C41A C71A H71E 109.5 . . ?
C41A C71A H71F 109.5 . . ?
C82A C41A C16 107.5(14) . . ?
C82A C41A C67A 112.2(16) . . ?
C82A C41A C71A 107.9(14) . . ?
C67A C41A C16 107.3(14) . . ?
C71A C41A C16 110.9(13) . . ?
C71A C41A C67A 111.0(15) . . ?
C17 C48A C69A 107.8(5) . . ?
C74A C48A C17 111.5(5) . . ?
C74A C48A C69A 109.5(7) . . ?
C65A C48A C17 106.7(5) . . ?
C65A C48A C74A 110.9(7) . . ?
C65A C48A C69A 110.4(6) . . ?
C48A C74A H74D 109.5 . . ?
C48A C74A H74E 109.5 . . ?
C48A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C48A C65A H65D 109.5 . . ?
C48A C65A H65E 109.5 . . ?
C48A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C48A C69A H69D 109.5 . . ?
C48A C69A H69E 109.5 . . ?
C48A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1A C19 H19A 109.5 . . ?
C1A C19 H19B 109.5 . . ?
C1A C19 H19C 109.5 . . ?
C1B C1A C19 121.1 . . ?
C1B C1A C1F 117.8 . . ?
C1F C1A C19 121.1 . . ?
C1A C1B H1B 119.2 . . ?
C1C C1B C1A 121.6 . . ?
C1C C1B H1B 119.2 . . ?
C1B C1C H1C 120.2 . . ?
C1B C1C C1D 119.6 . . ?
C1D C1C H1C 120.2 . . ?
C1C C1D H1D 120.1 . . ?
C1E C1D C1C 119.7 . . ?
C1E C1D H1D 120.1 . . ?
C1D C1E H1E 119.8 . . ?
C1F C1E C1D 120.4 . . ?
C1F C1E H1E 119.8 . . ?
C1A C1F H1F 119.6 . . ?
C1E C1F C1A 120.9 . . ?
C1E C1F H1F 119.6 . . ?
N57A C45A H45A 127.4 . . ?
N57A C45A C38A 105.3(6) . . ?
C38A C45A H45A 127.4 . . ?
N37A C32A H32A 126.2 . . ?
N57A C32A H32A 126.2 . . ?
N57A C32A N37A 107.6(6) . . ?
C32A N37A H37A 125.8 . . ?
C32A N37A C38A 108.4(6) . . ?
C38A N37A H37A 125.8 . . ?
C45A N57A H57A 124.7 . . ?
C32A N57A C45A 110.7(6) . . ?
C32A N57A H57A 124.7 . . ?
C45A C38A H38A 126.0 . . ?
N37A C38A C45A 108.0(6) . . ?
N37A C38A H38A 126.0 . . ?
C43A C34A H34A 126.7 . . ?
N1A C34A H34A 126.7 . . ?
N1A C34A C43A 106.6(12) . . ?
C34A C43A H43A 127.0 . . ?
N31A C43A C34A 105.9(12) . . ?
N31A C43A H43A 127.0 . . ?
C43A N31A H31A 124.6 . . ?
C22A N31A C43A 110.8(14) . . ?
C22A N31A H31A 124.6 . . ?
N31A C22A H22A 127.3 . . ?
N31A C22A N1A 105.5(14) . . ?
N1A C22A H22A 127.3 . . ?
C34A N1A H1A 125.0 . . ?
C22A N1A C34A 110.0(14) . . ?
C22A N1A H1A 125.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr3 O9 C5 O10 -41.4(5) . . . . ?
Cr3 O9 C5 C21 137.8(3) . . . . ?
Cr3 O8 C17 O7 7.5(7) . . . . ?
Cr3 O8 C17 C48 -160.7(14) . . . . ?
Cr3 O8 C17 C48A -178.7(4) . . . . ?
Cr3 O6 C8 O5 12.0(6) . . . . ?
Cr3 O6 C8 C26 -170.1(3) . . . . ?
Cr3 O11 C13 O12 -14.9(7) . . . . ?
Cr3 O11 C13 C36 163.3(4) . . . . ?
Cr3 O11 C13 C36A 175.2(10) . . . . ?
Cr7 O29 C6 O30 17.8(6) . . . . ?
Cr7 O29 C6 C23 -164.7(2) . . . . ?
Cr7 O26 C7 O25 -5.0(6) . . . . ?
Cr7 O26 C7 C42 171.5(6) . . . . ?
Cr7 O26 C7 C42A -176.8(6) . . . . ?
Cr7 O28 C16 O27 -9.5(6) . . . . ?
Cr7 O28 C16 C41 170.2(6) . . . . ?
Cr7 O28 C16 C41A 163.0(10) . . . . ?
Cr7 O31 C1 O32 31.2(5) . . . . ?
Cr7 O31 C1 C18 -147.7(3) . . . . ?
Cr8 O24 C4 O23 5.1(6) . . . . ?
Cr8 O24 C4 C28 -173.0(10) . . . . ?
Cr8 O24 C4 C28A 179.5(6) . . . . ?
Cr8 O27 C16 O28 -27.4(6) . . . . ?
Cr8 O27 C16 C41 152.9(6) . . . . ?
Cr8 O27 C16 C41A 160.2(10) . . . . ?
Cr8 O25 C7 O26 -30.9(5) . . . . ?
Cr8 O25 C7 C42 152.7(6) . . . . ?
Cr8 O25 C7 C42A 141.2(6) . . . . ?
Cr8 O22 C11 O21 9.3(6) . . . . ?
Cr8 O22 C11 C27 -172.5(2) . . . . ?
Cr6 O18 C3 O17 5.8(6) . . . . ?
Cr6 O18 C3 C25 -174.6(5) . . . . ?
Cr6 O18 C3 C25A -170.3(7) . . . . ?
Cr6 O21 C11 O22 22.6(6) . . . . ?
Cr6 O21 C11 C27 -155.6(3) . . . . ?
Cr6 O23 C4 O24 26.7(5) . . . . ?
Cr6 O23 C4 C28 -155.2(10) . . . . ?
Cr6 O23 C4 C28A -147.8(6) . . . . ?
Cr6 O20 C14 O19 2.6(6) . . . . ?
Cr6 O20 C14 C29 -177.9(3) . . . . ?
Cr2 O2 C2 O1 -20.6(5) . . . . ?
Cr2 O2 C2 C20 158.7(3) . . . . ?
Cr2 O5 C8 O6 19.4(6) . . . . ?
Cr2 O5 C8 C26 -158.5(3) . . . . ?
Cr2 O4 C15 O3 -12.2(6) . . . . ?
Cr2 O4 C15 C12 169.1(2) . . . . ?
Cr2 O7 C17 O8 18.9(7) . . . . ?
Cr2 O7 C17 C48 -172.1(13) . . . . ?
Cr2 O7 C17 C48A -154.8(4) . . . . ?
Cr5 O16 C10 O15 11.2(6) . . . . ?
Cr5 O16 C10 C49 -170.1(3) . . . . ?
Cr5 O17 C3 O18 -24.0(6) . . . . ?
Cr5 O17 C3 C25 156.4(5) . . . . ?
Cr5 O17 C3 C25A 151.9(7) . . . . ?
Cr5 O14 C9 O13 5.6(6) . . . . ?
Cr5 O14 C9 C33 -172.7(3) . . . . ?
Cr5 O19 C14 O20 -26.5(6) . . . . ?
Cr5 O19 C14 C29 153.9(3) . . . . ?
Cr1 O1 C2 O2 -6.0(5) . . . . ?
Cr1 O1 C2 C20 174.7(2) . . . . ?
Cr1 O32 C1 O31 2.0(6) . . . . ?
Cr1 O32 C1 C18 -179.0(2) . . . . ?
Cr1 O3 C15 O4 -15.8(6) . . . . ?
Cr1 O3 C15 C12 162.9(2) . . . . ?
Cr1 O30 C6 O29 16.8(5) . . . . ?
Cr1 O30 C6 C23 -160.7(2) . . . . ?
Cr4 O10 C5 O9 4.7(6) . . . . ?
Cr4 O10 C5 C21 -174.5(3) . . . . ?
Cr4 O13 C9 O14 19.4(6) . . . . ?
Cr4 O13 C9 C33 -162.2(3) . . . . ?
Cr4 O12 C13 O11 -19.0(6) . . . . ?
Cr4 O12 C13 C36 162.9(4) . . . . ?
Cr4 O12 C13 C36A 151.8(9) . . . . ?
Cr4 O15 C10 O16 10.3(6) . . . . ?
Cr4 O15 C10 C49 -168.3(3) . . . . ?
O24 C4 C28 C56 172.5(18) . . . . ?
O24 C4 C28 C73 51.1(18) . . . . ?
O24 C4 C28 C86 -68.6(18) . . . . ?
O24 C4 C28A C86A -88.5(12) . . . . ?
O24 C4 C28A C73A 30.5(15) . . . . ?
O24 C4 C28A C56A 152.7(12) . . . . ?
O1 C2 C20 C40 -132.1(4) . . . . ?
O1 C2 C20 C52 -11.8(5) . . . . ?
O1 C2 C20 C61 109.1(4) . . . . ?
O32 C1 C18 C63 134.1(5) . . . . ?
O32 C1 C18 C68 8.9(6) . . . . ?
O32 C1 C18 C79 -106.2(5) . . . . ?
O32 C1 C18 C79A -38.8(14) . . . . ?
O32 C1 C18 C68A 76.9(12) . . . . ?
O32 C1 C18 C63A -175.7(16) . . . . ?
O29 C6 C23 C47 164.9(3) . . . . ?
O29 C6 C23 C55 -78.3(4) . . . . ?
O29 C6 C23 C59 40.8(5) . . . . ?
O2 C2 C20 C40 48.6(5) . . . . ?
O2 C2 C20 C52 168.8(4) . . . . ?
O2 C2 C20 C61 -70.3(5) . . . . ?
O18 C3 C25 C72 -12.2(13) . . . . ?
O18 C3 C25 C77 -135.2(9) . . . . ?
O18 C3 C25 C90 107.4(11) . . . . ?
O18 C3 C25A C90A 64.9(13) . . . . ?
O18 C3 C25A C72A -51.8(14) . . . . ?
O18 C3 C25A C77A -174.4(13) . . . . ?
O10 C5 C21 C51 6.9(5) . . . . ?
O10 C5 C21 C58 -113.2(4) . . . . ?
O10 C5 C21 C60 127.7(4) . . . . ?
O30 C6 C23 C47 -17.4(5) . . . . ?
O30 C6 C23 C55 99.4(4) . . . . ?
O30 C6 C23 C59 -141.5(4) . . . . ?
O26 C7 C42 C81 177.1(9) . . . . ?
O26 C7 C42 C87 50.4(12) . . . . ?
O26 C7 C42 C94 -66.4(10) . . . . ?
O26 C7 C42A C94A -137.3(11) . . . . ?
O26 C7 C42A C87A -11.0(15) . . . . ?
O26 C7 C42A C81A 108.4(10) . . . . ?
O27 C16 C41 C67 -141.7(11) . . . . ?
O27 C16 C41 C71 -21.3(12) . . . . ?
O27 C16 C41 C82 99.3(12) . . . . ?
O27 C16 C41A C82A 116.0(14) . . . . ?
O27 C16 C41A C67A -123.1(16) . . . . ?
O27 C16 C41A C71A -2(2) . . . . ?
O28 C16 C41 C67 38.6(13) . . . . ?
O28 C16 C41 C71 159.0(10) . . . . ?
O28 C16 C41 C82 -80.4(13) . . . . ?
O28 C16 C41A C82A -57.1(17) . . . . ?
O28 C16 C41A C67A 63.8(19) . . . . ?
O28 C16 C41A C71A -174.8(18) . . . . ?
O9 C5 C21 C51 -172.3(4) . . . . ?
O9 C5 C21 C58 67.6(5) . . . . ?
O9 C5 C21 C60 -51.5(5) . . . . ?
O8 C17 C48 C65 -78(3) . . . . ?
O8 C17 C48 C69 163(3) . . . . ?
O8 C17 C48 C74 45(3) . . . . ?
O8 C17 C48A C74A 16.5(9) . . . . ?
O8 C17 C48A C65A -104.7(6) . . . . ?
O8 C17 C48A C69A 136.7(6) . . . . ?
O6 C8 C26 C30 146.4(4) . . . . ?
O6 C8 C26 C64 24.9(5) . . . . ?
O6 C8 C26 C78 -95.9(5) . . . . ?
O31 C1 C18 C63 -46.8(6) . . . . ?
O31 C1 C18 C68 -172.1(5) . . . . ?
O31 C1 C18 C79 72.9(5) . . . . ?
O31 C1 C18 C79A 140.2(14) . . . . ?
O31 C1 C18 C68A -104.1(12) . . . . ?
O31 C1 C18 C63A 3.3(16) . . . . ?
O13 C9 C33 C76 4.2(6) . . . . ?
O13 C9 C33 C84 127.2(6) . . . . ?
O13 C9 C33 C89 -110.5(6) . . . . ?
O13 C9 C33 C84A 74.8(16) . . . . ?
O13 C9 C33 C89A -174.8(13) . . . . ?
O13 C9 C33 C76A -49.4(17) . . . . ?
O21 C11 C27 C46 -141.6(4) . . . . ?
O21 C11 C27 C50 -20.0(5) . . . . ?
O21 C11 C27 C53 100.2(5) . . . . ?
O16 C10 C49 C66 -51.0(5) . . . . ?
O16 C10 C49 C75 60.9(6) . . . . ?
O16 C10 C49 C85 -174.0(6) . . . . ?
O5 C8 C26 C30 -35.5(5) . . . . ?
O5 C8 C26 C64 -157.1(4) . . . . ?
O5 C8 C26 C78 82.1(5) . . . . ?
O12 C13 C36 C70 6.8(9) . . . . ?
O12 C13 C36 C80 126.3(6) . . . . ?
O12 C13 C36 C83 -115.2(7) . . . . ?
O12 C13 C36A C83A -171.4(16) . . . . ?
O12 C13 C36A C80A 73.1(17) . . . . ?
O12 C13 C36A C70A -45.5(19) . . . . ?
O25 C7 C42 C81 -6.2(13) . . . . ?
O25 C7 C42 C87 -132.8(9) . . . . ?
O25 C7 C42 C94 110.4(9) . . . . ?
O25 C7 C42A C94A 50.0(13) . . . . ?
O25 C7 C42A C87A 176.3(11) . . . . ?
O25 C7 C42A C81A -64.2(11) . . . . ?
O17 C3 C25 C72 167.4(11) . . . . ?
O17 C3 C25 C77 44.4(11) . . . . ?
O17 C3 C25 C90 -73.0(12) . . . . ?
O17 C3 C25A C90A -111.5(11) . . . . ?
O17 C3 C25A C72A 131.9(10) . . . . ?
O17 C3 C25A C77A 9.2(15) . . . . ?
O11 C13 C36 C70 -171.5(6) . . . . ?
O11 C13 C36 C80 -52.0(7) . . . . ?
O11 C13 C36 C83 66.4(8) . . . . ?
O11 C13 C36A C83A 0(2) . . . . ?
O11 C13 C36A C80A -115.7(16) . . . . ?
O11 C13 C36A C70A 125.7(16) . . . . ?
O15 C10 C49 C66 127.8(4) . . . . ?
O15 C10 C49 C75 -120.3(5) . . . . ?
O15 C10 C49 C85 4.7(7) . . . . ?
O23 C4 C28 C56 -6(2) . . . . ?
O23 C4 C28 C73 -127.2(19) . . . . ?
O23 C4 C28 C86 113(2) . . . . ?
O23 C4 C28A C86A 86.5(12) . . . . ?
O23 C4 C28A C73A -154.6(13) . . . . ?
O23 C4 C28A C56A -32.3(14) . . . . ?
O14 C9 C33 C76 -177.4(5) . . . . ?
O14 C9 C33 C84 -54.3(7) . . . . ?
O14 C9 C33 C89 68.0(6) . . . . ?
O14 C9 C33 C84A -106.7(16) . . . . ?
O14 C9 C33 C89A 3.6(13) . . . . ?
O14 C9 C33 C76A 129.1(17) . . . . ?
O22 C11 C27 C46 40.0(5) . . . . ?
O22 C11 C27 C50 161.6(4) . . . . ?
O22 C11 C27 C53 -78.1(5) . . . . ?
O7 C17 C48 C65 112(3) . . . . ?
O7 C17 C48 C69 -6(3) . . . . ?
O7 C17 C48 C74 -124(3) . . . . ?
O7 C17 C48A C74A -169.1(6) . . . . ?
O7 C17 C48A C65A 69.7(7) . . . . ?
O7 C17 C48A C69A -48.9(8) . . . . ?
O20 C14 C29 C44 68.2(5) . . . . ?
O20 C14 C29 C54 -51.9(5) . . . . ?
O20 C14 C29 C62 -174.3(4) . . . . ?
O19 C14 C29 C44 -112.3(4) . . . . ?
O19 C14 C29 C54 127.7(5) . . . . ?
O19 C14 C29 C62 5.3(5) . . . . ?
C22 N1 C34 C43 -2.8(8) . . . . ?
C22 N31 C43 C34 -2.3(8) . . . . ?
N1 C22 N31 C43 0.6(9) . . . . ?
N1 C34 C43 N31 3.0(7) . . . . ?
C24 C12 C15 O3 134.4(4) . . . . ?
C24 C12 C15 O4 -46.8(5) . . . . ?
N31 C22 N1 C34 1.3(8) . . . . ?
C32 N37 C38 C45 15(3) . . . . ?
C35 C12 C15 O3 12.5(5) . . . . ?
C35 C12 C15 O4 -168.7(3) . . . . ?
N37 C32 N57 C45 15(2) . . . . ?
N37 C38 C45 N57 -6(2) . . . . ?
C38 C45 N57 C32 -6(2) . . . . ?
C39 C12 C15 O3 -106.6(4) . . . . ?
C39 C12 C15 O4 72.2(4) . . . . ?
N57 C32 N37 C38 -18(3) . . . . ?
C19 C1A C1B C1C -179.6 . . . . ?
C19 C1A C1F C1E 179.8 . . . . ?
C1A C1B C1C C1D 0.0 . . . . ?
C1B C1A C1F C1E 0.2 . . . . ?
C1B C1C C1D C1E -0.2 . . . . ?
C1C C1D C1E C1F 0.3 . . . . ?
C1D C1E C1F C1A -0.3 . . . . ?
C1F C1A C1B C1C 0.0 . . . . ?
C32A N37A C38A C45A 0.9(11) . . . . ?
N37A C32A N57A C45A -1.9(12) . . . . ?
N57A C45A C38A N37A -2.0(12) . . . . ?
N57A C32A N37A C38A 0.6(11) . . . . ?
C38A C45A N57A C32A 2.4(12) . . . . ?
C34A C43A N31A C22A -11(4) . . . . ?
C43A C34A N1A C22A 1(4) . . . . ?
C43A N31A C22A N1A 11(5) . . . . ?
N31A C22A N1A C34A -8(4) . . . . ?
N1A C34A C43A N31A 5(3) . . . . ?

_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 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.772
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s5251l
_database_code_depnum_ccdc_archive 'CCDC 2214202'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr7 F8 O32 Zn1, C5 H9 N2'
_chemical_formula_sum            'C85 H153 Cr7 F8 N2 O32 Zn'
_chemical_formula_weight         2296.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.9561(7)
_cell_length_b                   16.6364(2)
_cell_length_c                   44.4145(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.673(2)
_cell_angle_gamma                90
_cell_volume                     24003.0(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    52908
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.5730
_cell_measurement_theta_min      1.6720
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9624
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            138780
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.142
_diffrn_reflns_theta_min         1.690
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  25.00   1.00    2.00    --   19.90  25.00 171.00   25
  2  ω    -70.00 -34.00   1.00    2.00    --   19.90  57.00-120.00   36
  3  ω      2.00 109.00   1.00    2.00    --   19.90  57.00-120.00  107
  4  ω    -22.00 109.00   1.00    2.00    --   19.90  57.00  30.00  131
  5  ω    -70.00 105.00   1.00    2.00    --   19.90  57.00 -90.00  175
  6  ω     57.00  83.00   1.00    2.00    --   19.90  60.00  60.00   26
  7  ω    -56.00 100.00   1.00    2.00    --   19.90  60.00   0.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0036371000
_diffrn_orient_matrix_UB_12      0.0025486000
_diffrn_orient_matrix_UB_13      -0.0167720000
_diffrn_orient_matrix_UB_21      0.0195939000
_diffrn_orient_matrix_UB_22      0.0180245000
_diffrn_orient_matrix_UB_23      0.0036691000
_diffrn_orient_matrix_UB_31      0.0089035000
_diffrn_orient_matrix_UB_32      -0.0385840000
_diffrn_orient_matrix_UB_33      0.0006269000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23358
_reflns_number_total             28907
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1677
_refine_ls_number_reflns         28907
_refine_ls_number_restraints     7801
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+40.3819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C81, C81A}
{C85A, C85}
{Cr1, Zn1}
{Cr2, Zn2}
{Cr3, Zn3}
{Cr4, Zn4}
{Cr5, Zn5}
{Cr6, Zn6}
{Cr7, Zn7}
{Cr8, Zn8}
2. Restrained distances
 C32-C31 \\sim C32A-C31
 with sigma of 0.02
 C47A-C46 \\sim C47-C46
 with sigma of 0.02
 C52A-C51 \\sim C52-C51
 with sigma of 0.02
 C57A-C56 \\sim C57-C56
 with sigma of 0.02
 C67-C66 \\sim C67A-C66
 with sigma of 0.02
 C62-C61 \\sim C62A-C61
 with sigma of 0.02
 C77-C76 \\sim C77A-C76
 with sigma of 0.02
 C12-C11 \\sim C12A-C11
 with sigma of 0.02
 C7-C6 \\sim C7A-C6
 with sigma of 0.02
 C47-C46 \\sim C47A-C46
 with sigma of 0.02
 C52-C51 \\sim C52A-C51
 with sigma of 0.02
3. 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
C7 \\sim C67A \\sim C84A \\sim C8 \\sim C77A \\sim C9 \\sim C62A \\sim C10
\\sim C72A \\sim C7A \\sim C83 \\sim C8A \\sim C62 \\sim C9A \\sim C67 \\sim
C10A \\sim C72 \\sim C12 \\sim C77 \\sim C13 \\sim N1 \\sim C14 \\sim N2A \\sim
C15 \\sim C34A \\sim C12A \\sim C64 \\sim C13A \\sim C64A \\sim C14A \\sim C69
\\sim C15A \\sim C69A \\sim C22A \\sim C74 \\sim C23A \\sim C74A \\sim C24A
\\sim C79 \\sim C25A \\sim C79A \\sim C22 \\sim C81 \\sim C23 \\sim C85 \\sim
C24 \\sim C82A \\sim C25 \\sim C32A \\sim C32 \\sim C60 \\sim C33 \\sim C63
\\sim C34 \\sim C65 \\sim C35 \\sim C63A \\sim C47 \\sim C65A \\sim C48 \\sim
C68 \\sim C49 \\sim C70 \\sim C50 \\sim C68A \\sim C47A \\sim C70A \\sim C48A
\\sim C73 \\sim C49A \\sim C75 \\sim C50A \\sim C73A \\sim C52 \\sim C75A \\sim
C53 \\sim C78 \\sim C54 \\sim C80 \\sim C55 \\sim C78A \\sim C52A \\sim C80A
\\sim C53A \\sim N2 \\sim C54A \\sim C82 \\sim C55A \\sim C84 \\sim C57A \\sim
N1A \\sim C58A \\sim C81A \\sim C59A \\sim C83A \\sim C60A \\sim C85A \\sim C57
\\sim C33A \\sim C58 \\sim C35A \\sim C59: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
Uanis(Cr1) = Uanis(Zn1)
Uanis(Cr2) = Uanis(Zn2)
Uanis(C85A) = Uanis(C85)
Uanis(C81) = Uanis(C81A)
Uanis(Cr3) = Uanis(Zn3)
Uanis(Cr4) = Uanis(Zn4)
Uanis(Cr5) = Uanis(Zn5)
Uanis(Cr6) = Uanis(Zn6)
Uanis(Cr7) = Uanis(Zn7)
Uanis(Cr8) = Uanis(Zn8)
4. 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
 C7, C67A, C84A, C8, C77A, C9, C62A, C10, C72A, C7A, C83, C8A, C62, C9A, C67,
 C10A, C72, C12, C77, C13, N1, C14, N2A, C15, C34A, C12A, C64, C13A, C64A, C14A,
  C69, C15A, C69A, C22A, C74, C23A, C74A, C24A, C79, C25A, C79A, C22, C81, C23,
 C85, C24, C82A, C25, C32A, C32, C60, C33, C63, C34, C65, C35, C63A, C47, C65A,
 C48, C68, C49, C70, C50, C68A, C47A, C70A, C48A, C73, C49A, C75, C50A, C73A,
 C52, C75A, C53, C78, C54, C80, C55, C78A, C52A, C80A, C53A, N2, C54A, C82,
 C55A, C84, C57A, N1A, C58A, C81A, C59A, C83A, C60A, C85A, C57, C33A, C58, C35A,
  C59
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. 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
{O13, O14, C31, C32, C33, C34, C35}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C7A, C8A, C9A, C10A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9, O10, C21, C22A, C23A, C24A, C25A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C12A, C13A, C14A, C15A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C52A, C53A, C54A, C55A}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C72A, C73A, C74A, C75A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C32A, C33A, C34A, C35A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19, O20, C46, C47, C48, C49, C50}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C77A, C78A, C79A, C80A}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C67A, C68A, C69A, C70A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17, O18, C41, C42, C43, C44, C45}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25, O26, C61, C62, C63, C64, C65}
{N1, N2, C81, C82, C83, C84, C85} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N1A, N2A, C81A, C82A, C83A, C84A, C85A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27, O28, C66, C67, C68, C69, C70}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21, O22, C51, C52, C53, C54, C55}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29, O30, C71, C72, C73, C74, C75}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23, O24, C56, C57A, C58A, C59A, C60A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31, O32, C76, C77, C78, C79, C80}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C57, C58, C59, C60}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C62A, C63A, C64A, C65A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C47A, C48A, C49A, C50A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C22, C23, C24, C25}
6. Others
 1*[Sof(Zn1)+Sof(Cr1)]+1*[Sof(Zn2)+Sof(Cr2)]+1*[Sof(Zn3)+Sof(Cr3)]+1*[Sof(Zn4)+
 Sof(Cr4)]+1*[Sof(Zn5)+Sof(Cr5)]+1*[Sof(Zn6)+Sof(Cr6)]+1*[Sof(Zn7)+Sof(Cr7)]+1*
 [Sof(Zn8)+Sof(Cr8)]=7 with esd of 0
 Sof(N1A)=Sof(H1A)=Sof(N2A)=Sof(H2A)=Sof(C81A)=Sof(C82A)=Sof(C83A)=Sof(H83A)=
 Sof(C84A)=Sof(H84D)=Sof(H84E)=Sof(H84F)=Sof(C85A)=Sof(H85D)=Sof(H85E)=
 Sof(H85F)=1-FVAR(1)
 Sof(N1)=Sof(H1)=Sof(N2)=Sof(H2)=Sof(C81)=Sof(C82)=Sof(C83)=Sof(H83)=Sof(C84)=
 Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=FVAR(1)
 Sof(C52A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=Sof(H54D)=
 Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(2)
 Sof(C52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(2)
 Sof(C47A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49A)=Sof(H49D)=
 Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(3)
 Sof(C47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(3)
 Sof(C62A)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64A)=Sof(H64D)=
 Sof(H64E)=Sof(H64F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=1-FVAR(4)
 Sof(C62)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(4)
 Sof(C67A)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=
 Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(5)
 Sof(C67)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=
 Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(5)
 Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(6)
 Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(6)
 Sof(C12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(7)
 Sof(C12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(7)
 Sof(C72A)=Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C74A)=Sof(H74D)=
 Sof(H74E)=Sof(H74F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(8)
 Sof(C72)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=
 Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(8)
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24A)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=1-FVAR(9)
 Sof(C22)=Sof(C23)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25)=Sof(H25D)=Sof(H25E)=Sof(H25F)=FVAR(9)
 Sof(C57A)=Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59A)=Sof(H59A)=
 Sof(H59B)=Sof(H59C)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(10)
 Sof(C57)=Sof(C58)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60)=Sof(H60D)=Sof(H60E)=Sof(H60F)=FVAR(10)
 Sof(C77A)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C79A)=Sof(H79D)=
 Sof(H79E)=Sof(H79F)=Sof(C80A)=Sof(H80D)=Sof(H80E)=Sof(H80F)=1-FVAR(11)
 Sof(C77)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=
 Sof(H79C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=FVAR(11)
 Sof(Zn1)=1-FVAR(12)
 Sof(Cr1)=FVAR(12)
 Sof(Zn2)=1-FVAR(13)
 Sof(Cr2)=FVAR(13)
 Sof(Zn3)=1-FVAR(14)
 Sof(Cr3)=FVAR(14)
 Sof(Zn4)=1-FVAR(15)
 Sof(Cr4)=FVAR(15)
 Sof(Zn5)=1-FVAR(16)
 Sof(Cr5)=FVAR(16)
 Sof(Zn6)=1-FVAR(17)
 Sof(Cr6)=FVAR(17)
 Sof(Zn7)=1-FVAR(18)
 Sof(Cr7)=FVAR(18)
 Sof(Zn8)=1-FVAR(19)
 Sof(Cr8)=FVAR(19)
 Sof(C32A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(20)
 Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(20)
7.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC),
 C10A(H10D,H10E,H10F), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23A(H23A,H23B,
 H23C), C24A(H24A,H24B,H24C), C25A(H25A,H25B,H25C), C23(H23D,H23E,H23F),
 C24(H24D,H24E,H24F), C25(H25D,H25E,H25F), 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),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C48A(H48D,H48E,H48F),
 C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F),
 C55A(H55D,H55E,H55F), C58A(H58A,H58B,H58C), C59A(H59A,H59B,H59C), C60A(H60A,
 H60B,H60C), C58(H58D,H58E,H58F), C59(H59D,H59E,H59F), C60(H60D,H60E,H60F),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C63A(H63D,H63E,
 H63F), C64A(H64D,H64E,H64F), C65A(H65D,H65E,H65F), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C68A(H68D,H68E,H68F), C69A(H69D,H69E,
 H69F), C70A(H70D,H70E,H70F), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C73A(H73D,H73E,H73F), C74A(H74D,H74E,H74F), C75A(H75D,
 H75E,H75F), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C),
 C78A(H78D,H78E,H78F), C79A(H79D,H79E,H79F), C80A(H80D,H80E,H80F), C84(H84A,
 H84B,H84C), C85(H85A,H85B,H85C), C84A(H84D,H84E,H84F), C85A(H85D,H85E,H85F),
 C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F)
7.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C83(H83), N1A(H1A), N2A(H2A), C83A(H83A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.57550(2) 0.52125(2) 0.66390(2) 0.02546(9) Uani 0.230(3) 1 d . U P . .
Zn2 Zn 0.49971(2) 0.38522(2) 0.65690(2) 0.03100(11) Uani 0.011(3) 1 d . U P . .
Zn3 Zn 0.48357(2) 0.18725(2) 0.63784(2) 0.03156(11) Uani 0.017(3) 1 d . U P . .
Zn4 Zn 0.53076(2) 0.04780(2) 0.60773(2) 0.02878(10) Uani 0.025(3) 1 d . U P . .
Zn5 Zn 0.61477(2) 0.04753(2) 0.58540(2) 0.02472(10) Uani 0.017(3) 1 d . U P . .
Zn6 Zn 0.68928(2) 0.18424(2) 0.59120(2) 0.02542(10) Uani 0.009(3) 1 d . U P . .
Zn7 Zn 0.69687(2) 0.38602(2) 0.60334(2) 0.02578(10) Uani 0.054(3) 1 d . U P . .
Zn8 Zn 0.66145(2) 0.52608(2) 0.64238(2) 0.02681(8) Uani 0.637(3) 1 d . U P . .
Cr1 Cr 0.57550(2) 0.52125(2) 0.66390(2) 0.02546(9) Uani 0.770(3) 1 d . U P . .
Cr2 Cr 0.49971(2) 0.38522(2) 0.65690(2) 0.03100(11) Uani 0.989(3) 1 d . U P . .
Cr3 Cr 0.48357(2) 0.18725(2) 0.63784(2) 0.03156(11) Uani 0.983(3) 1 d . U P . .
Cr4 Cr 0.53076(2) 0.04780(2) 0.60773(2) 0.02878(10) Uani 0.975(3) 1 d . U P . .
Cr5 Cr 0.61477(2) 0.04753(2) 0.58540(2) 0.02472(10) Uani 0.983(3) 1 d . U P . .
Cr6 Cr 0.68928(2) 0.18424(2) 0.59120(2) 0.02542(10) Uani 0.991(3) 1 d . U P . .
Cr7 Cr 0.69687(2) 0.38602(2) 0.60334(2) 0.02578(10) Uani 0.946(3) 1 d . U P . .
Cr8 Cr 0.66145(2) 0.52608(2) 0.64238(2) 0.02681(8) Uani 0.363(3) 1 d . U P . .
F1 F 0.54272(4) 0.42463(7) 0.64473(3) 0.0284(2) Uani 1 1 d . U . . .
F2 F 0.51921(3) 0.27695(7) 0.65509(3) 0.0269(2) Uani 1 1 d . U . . .
F3 F 0.51639(3) 0.15683(6) 0.61320(3) 0.0241(2) Uani 1 1 d . U . . .
F4 F 0.58590(3) 0.08216(7) 0.61320(3) 0.0251(2) Uani 1 1 d . U . . .
F5 F 0.63344(3) 0.15577(7) 0.58525(3) 0.0245(2) Uani 1 1 d . U . . .
F6 F 0.68532(3) 0.27766(7) 0.61500(3) 0.0266(2) Uani 1 1 d . U . . .
F7 F 0.65412(3) 0.42449(7) 0.61577(3) 0.0254(2) Uani 1 1 d . U . . .
F8 F 0.62340(4) 0.46832(7) 0.66088(3) 0.0281(2) Uani 1 1 d . U . . .
O1 O 0.61279(5) 0.56541(9) 0.60460(4) 0.0340(3) Uani 1 1 d D U . . .
O2 O 0.55774(5) 0.55786(9) 0.61841(4) 0.0345(3) Uani 1 1 d D U . . .
C1 C 0.57512(7) 0.55723(12) 0.59793(5) 0.0296(4) Uani 1 1 d D U . . .
C2 C 0.54764(8) 0.54217(14) 0.56233(6) 0.0441(6) Uani 1 1 d D U . . .
C3 C 0.54348(10) 0.45036(15) 0.55914(7) 0.0611(9) Uani 1 1 d D U . . .
H3A H 0.570775 0.426324 0.564363 0.092 Uiso 1 1 calc R U . . .
H3B H 0.531094 0.429890 0.574142 0.092 Uiso 1 1 calc R U . . .
H3C H 0.525930 0.436282 0.536887 0.092 Uiso 1 1 calc R U . . .
C4 C 0.50552(10) 0.5792(2) 0.55427(8) 0.0861(13) Uani 1 1 d D U . . .
H4A H 0.493127 0.558704 0.569266 0.129 Uiso 1 1 calc R U . . .
H4B H 0.508150 0.637791 0.556313 0.129 Uiso 1 1 calc R U . . .
H4C H 0.487971 0.565133 0.532015 0.129 Uiso 1 1 calc R U . . .
C5 C 0.56752(13) 0.5728(2) 0.53951(7) 0.0881(13) Uani 1 1 d D U . . .
H5A H 0.594744 0.548225 0.545090 0.132 Uiso 1 1 calc R U . . .
H5B H 0.550256 0.558721 0.517191 0.132 Uiso 1 1 calc R U . . .
H5C H 0.570434 0.631379 0.541489 0.132 Uiso 1 1 calc R U . . .
O3 O 0.71057(5) 0.46971(11) 0.67655(4) 0.0426(4) Uani 1 1 d D U . . .
O4 O 0.73880(4) 0.40224(9) 0.64648(4) 0.0349(3) Uani 1 1 d D U . . .
C6 C 0.74007(6) 0.43885(14) 0.67176(5) 0.0332(5) Uani 1 1 d D U . . .
C7 C 0.78326(13) 0.4436(4) 0.69835(11) 0.0626(13) Uani 0.791(6) 1 d D U P A 1
C8 C 0.78145(18) 0.4815(5) 0.72862(13) 0.104(2) Uani 0.791(6) 1 d D U P A 1
H8A H 0.764182 0.448589 0.736849 0.156 Uiso 0.791(6) 1 calc R U P A 1
H8B H 0.809298 0.484977 0.745099 0.156 Uiso 0.791(6) 1 calc R U P A 1
H8C H 0.769686 0.535583 0.723607 0.156 Uiso 0.791(6) 1 calc R U P A 1
C9 C 0.80960(17) 0.4911(5) 0.68381(14) 0.116(3) Uani 0.791(6) 1 d D U P A 1
H9A H 0.809645 0.463717 0.664281 0.174 Uiso 0.791(6) 1 calc R U P A 1
H9B H 0.798232 0.545255 0.678163 0.174 Uiso 0.791(6) 1 calc R U P A 1
H9C H 0.837845 0.494650 0.699655 0.174 Uiso 0.791(6) 1 calc R U P A 1
C10 C 0.80065(18) 0.3586(4) 0.70600(14) 0.123(2) Uani 0.791(6) 1 d D U P A 1
H10A H 0.801825 0.334000 0.686315 0.184 Uiso 0.791(6) 1 calc R U P A 1
H10B H 0.828419 0.360964 0.722645 0.184 Uiso 0.791(6) 1 calc R U P A 1
H10C H 0.782866 0.326400 0.713939 0.184 Uiso 0.791(6) 1 calc R U P A 1
C7A C 0.7817(4) 0.4637(12) 0.6973(4) 0.076(4) Uani 0.209(6) 1 d D U P A 2
C8A C 0.7865(5) 0.5549(10) 0.7012(5) 0.107(6) Uani 0.209(6) 1 d D U P A 2
H8AA H 0.763698 0.576941 0.706432 0.160 Uiso 0.209(6) 1 calc R U P A 2
H8AB H 0.812649 0.567585 0.718631 0.160 Uiso 0.209(6) 1 calc R U P A 2
H8AC H 0.786084 0.578623 0.680849 0.160 Uiso 0.209(6) 1 calc R U P A 2
C9A C 0.8162(5) 0.4273(18) 0.6892(5) 0.111(6) Uani 0.209(6) 1 d D U P A 2
H9AA H 0.815806 0.449571 0.668612 0.167 Uiso 0.209(6) 1 calc R U P A 2
H9AB H 0.842648 0.439784 0.706404 0.167 Uiso 0.209(6) 1 calc R U P A 2
H9AC H 0.812650 0.368847 0.687155 0.167 Uiso 0.209(6) 1 calc R U P A 2
C10A C 0.7832(9) 0.4281(16) 0.7292(5) 0.110(6) Uani 0.209(6) 1 d D U P A 2
H10D H 0.760931 0.451029 0.734907 0.164 Uiso 0.209(6) 1 calc R U P A 2
H10E H 0.779748 0.369650 0.726971 0.164 Uiso 0.209(6) 1 calc R U P A 2
H10F H 0.809746 0.440587 0.746221 0.164 Uiso 0.209(6) 1 calc R U P A 2
O5 O 0.69885(6) 0.57918(10) 0.62352(4) 0.0440(4) Uani 1 1 d D U . . .
O6 O 0.70762(5) 0.49126(10) 0.58889(4) 0.0402(4) Uani 1 1 d D U . . .
C11 C 0.70909(7) 0.56084(13) 0.60051(6) 0.0343(5) Uani 1 1 d D U . . .
C12 C 0.72422(14) 0.6282(3) 0.58416(12) 0.0552(10) Uani 0.831(6) 1 d D U P B 1
C13 C 0.7322(2) 0.7047(3) 0.60481(16) 0.112(2) Uani 0.831(6) 1 d D U P B 1
H13A H 0.706606 0.722133 0.607003 0.168 Uiso 0.831(6) 1 calc R U P B 1
H13B H 0.752983 0.693660 0.626309 0.168 Uiso 0.831(6) 1 calc R U P B 1
H13C H 0.742227 0.747255 0.594314 0.168 Uiso 0.831(6) 1 calc R U P B 1
C14 C 0.69001(18) 0.6442(4) 0.55191(13) 0.116(2) Uani 0.831(6) 1 d D U P B 1
H14A H 0.665281 0.661619 0.555528 0.173 Uiso 0.831(6) 1 calc R U P B 1
H14B H 0.698609 0.686347 0.540349 0.173 Uiso 0.831(6) 1 calc R U P B 1
H14C H 0.683979 0.594806 0.538940 0.173 Uiso 0.831(6) 1 calc R U P B 1
C15 C 0.76353(18) 0.6010(3) 0.5806(2) 0.114(2) Uani 0.831(6) 1 d D U P B 1
H15A H 0.784616 0.591542 0.602154 0.170 Uiso 0.831(6) 1 calc R U P B 1
H15B H 0.758438 0.551085 0.568049 0.170 Uiso 0.831(6) 1 calc R U P B 1
H15C H 0.773069 0.642626 0.569458 0.170 Uiso 0.831(6) 1 calc R U P B 1
C12A C 0.7256(7) 0.6221(11) 0.5823(5) 0.069(4) Uani 0.169(6) 1 d D U P B 2
C13A C 0.6985(8) 0.6961(12) 0.5770(7) 0.091(6) Uani 0.169(6) 1 d D U P B 2
H13D H 0.670536 0.682893 0.562231 0.136 Uiso 0.169(6) 1 calc R U P B 2
H13E H 0.697833 0.714265 0.597763 0.136 Uiso 0.169(6) 1 calc R U P B 2
H13F H 0.709669 0.738988 0.567475 0.136 Uiso 0.169(6) 1 calc R U P B 2
C14A C 0.7258(10) 0.5931(14) 0.5499(5) 0.096(6) Uani 0.169(6) 1 d D U P B 2
H14D H 0.743234 0.545251 0.553235 0.144 Uiso 0.169(6) 1 calc R U P B 2
H14E H 0.697622 0.579617 0.535545 0.144 Uiso 0.169(6) 1 calc R U P B 2
H14F H 0.736548 0.635614 0.539946 0.144 Uiso 0.169(6) 1 calc R U P B 2
C15A C 0.7690(6) 0.6423(17) 0.6052(6) 0.100(6) Uani 0.169(6) 1 d D U P B 2
H15D H 0.786431 0.594451 0.608579 0.150 Uiso 0.169(6) 1 calc R U P B 2
H15E H 0.780216 0.685174 0.595690 0.150 Uiso 0.169(6) 1 calc R U P B 2
H15F H 0.768380 0.660451 0.625978 0.150 Uiso 0.169(6) 1 calc R U P B 2
O7 O 0.66654(5) 0.61534(10) 0.67334(4) 0.0399(4) Uani 1 1 d D U . . .
O8 O 0.60976(5) 0.61293(9) 0.68525(4) 0.0374(4) Uani 1 1 d D U . . .
C16 C 0.64585(6) 0.63533(12) 0.68984(5) 0.0289(4) Uani 1 1 d D U . . .
C17 C 0.66640(8) 0.69047(15) 0.71902(6) 0.0449(6) Uani 1 1 d D U . . .
C18 C 0.69778(10) 0.74479(19) 0.71314(8) 0.0663(9) Uani 1 1 d D U . . .
H18A H 0.718154 0.711914 0.708414 0.099 Uiso 1 1 calc R U . . .
H18B H 0.683825 0.780182 0.694699 0.099 Uiso 1 1 calc R U . . .
H18C H 0.711656 0.777362 0.732501 0.099 Uiso 1 1 calc R U . . .
C19 C 0.63465(12) 0.7407(2) 0.72637(9) 0.0831(11) Uani 1 1 d D U . . .
H19A H 0.614495 0.705236 0.730137 0.125 Uiso 1 1 calc R U . . .
H19B H 0.648394 0.773316 0.745759 0.125 Uiso 1 1 calc R U . . .
H19C H 0.620562 0.776136 0.707957 0.125 Uiso 1 1 calc R U . . .
C20 C 0.68899(14) 0.6333(2) 0.74694(8) 0.0979(16) Uani 1 1 d D U . . .
H20A H 0.669019 0.597826 0.750982 0.147 Uiso 1 1 calc R U . . .
H20B H 0.708711 0.600877 0.741206 0.147 Uiso 1 1 calc R U . . .
H20C H 0.703709 0.664564 0.766507 0.147 Uiso 1 1 calc R U . . .
O9 O 0.65706(5) 0.36793(9) 0.55881(4) 0.0359(4) Uani 1 1 d D U . . .
O10 O 0.66853(5) 0.23978(9) 0.54936(4) 0.0325(3) Uani 1 1 d D U . . .
C21 C 0.65504(6) 0.30959(14) 0.54036(5) 0.0310(4) Uani 1 1 d D U . . .
C22A C 0.6286(7) 0.3208(14) 0.5044(3) 0.061(5) Uani 0.085(5) 1 d D U P C 2
C23A C 0.5853(7) 0.291(2) 0.4992(8) 0.083(8) Uani 0.085(5) 1 d D U P C 2
H23A H 0.573545 0.324258 0.511855 0.125 Uiso 0.085(5) 1 calc R U P C 2
H23B H 0.567910 0.295133 0.476125 0.125 Uiso 0.085(5) 1 calc R U P C 2
H23C H 0.586532 0.234991 0.506141 0.125 Uiso 0.085(5) 1 calc R U P C 2
C24A C 0.6472(14) 0.270(2) 0.4848(7) 0.082(8) Uani 0.085(5) 1 d D U P C 2
H24A H 0.647927 0.213611 0.491339 0.122 Uiso 0.085(5) 1 calc R U P C 2
H24B H 0.630513 0.275265 0.461726 0.122 Uiso 0.085(5) 1 calc R U P C 2
H24C H 0.675318 0.288567 0.488876 0.122 Uiso 0.085(5) 1 calc R U P C 2
C25A C 0.6265(11) 0.4094(15) 0.4956(7) 0.060(6) Uani 0.085(5) 1 d D U P C 2
H25A H 0.614324 0.439575 0.508730 0.090 Uiso 0.085(5) 1 calc R U P C 2
H25B H 0.654363 0.429511 0.499717 0.090 Uiso 0.085(5) 1 calc R U P C 2
H25C H 0.609559 0.416208 0.472567 0.090 Uiso 0.085(5) 1 calc R U P C 2
C22 C 0.63707(10) 0.3267(2) 0.50407(7) 0.0439(7) Uani 0.915(5) 1 d D U P C 1
C23 C 0.62674(13) 0.2493(2) 0.48449(8) 0.0658(11) Uani 0.915(5) 1 d D U P C 1
H23D H 0.651688 0.216650 0.489618 0.099 Uiso 0.915(5) 1 calc R U P C 1
H23E H 0.606064 0.219170 0.489917 0.099 Uiso 0.915(5) 1 calc R U P C 1
H23F H 0.615822 0.262181 0.461324 0.099 Uiso 0.915(5) 1 calc R U P C 1
C24 C 0.67040(15) 0.3738(3) 0.49701(9) 0.0881(15) Uani 0.915(5) 1 d D U P C 1
H24D H 0.695057 0.340381 0.502073 0.132 Uiso 0.915(5) 1 calc R U P C 1
H24E H 0.660247 0.388847 0.474053 0.132 Uiso 0.915(5) 1 calc R U P C 1
H24F H 0.677234 0.422522 0.510372 0.132 Uiso 0.915(5) 1 calc R U P C 1
C25 C 0.59861(16) 0.3779(4) 0.49632(9) 0.106(2) Uani 0.915(5) 1 d D U P C 1
H25D H 0.605510 0.427585 0.509027 0.158 Uiso 0.915(5) 1 calc R U P C 1
H25E H 0.587629 0.390995 0.473180 0.158 Uiso 0.915(5) 1 calc R U P C 1
H25F H 0.577870 0.347984 0.501773 0.158 Uiso 0.915(5) 1 calc R U P C 1
O11 O 0.74224(5) 0.34471(9) 0.59089(4) 0.0365(4) Uani 1 1 d D U . . .
O12 O 0.74581(5) 0.21111(9) 0.59781(4) 0.0373(4) Uani 1 1 d D U . . .
C26 C 0.76041(7) 0.27809(13) 0.59432(6) 0.0331(5) Uani 1 1 d D U . . .
C27 C 0.80366(8) 0.27578(16) 0.59361(8) 0.0503(7) Uani 1 1 d D U . . .
C28 C 0.80234(12) 0.2215(3) 0.56584(11) 0.0948(14) Uani 1 1 d D U . . .
H28A H 0.829787 0.218713 0.564722 0.142 Uiso 1 1 calc R U . . .
H28B H 0.793621 0.167483 0.569386 0.142 Uiso 1 1 calc R U . . .
H28C H 0.782760 0.243172 0.545459 0.142 Uiso 1 1 calc R U . . .
C29 C 0.81792(9) 0.36051(19) 0.58959(10) 0.0679(9) Uani 1 1 d D U . . .
H29A H 0.818422 0.393945 0.607895 0.102 Uiso 1 1 calc R U . . .
H29B H 0.845615 0.358027 0.588934 0.102 Uiso 1 1 calc R U . . .
H29C H 0.798881 0.383907 0.569353 0.102 Uiso 1 1 calc R U . . .
C30 C 0.83200(9) 0.2392(2) 0.62588(10) 0.0801(11) Uani 1 1 d D U . . .
H30A H 0.832744 0.274474 0.643752 0.120 Uiso 1 1 calc R U . . .
H30B H 0.821491 0.186240 0.628723 0.120 Uiso 1 1 calc R U . . .
H30C H 0.859841 0.233430 0.625760 0.120 Uiso 1 1 calc R U . . .
O13 O 0.70981(5) 0.12216(9) 0.63184(4) 0.0354(3) Uani 1 1 d D U . . .
O14 O 0.66360(5) 0.02405(9) 0.62432(4) 0.0355(4) Uani 1 1 d D U . . .
C31 C 0.69767(6) 0.05734(13) 0.63940(5) 0.0303(4) Uani 1 1 d D U . . .
C32 C 0.7283(3) 0.0177(7) 0.6699(2) 0.0433(19) Uani 0.56(3) 1 d D U P D 1
C33 C 0.7065(6) -0.0362(11) 0.6860(5) 0.068(4) Uani 0.56(3) 1 d D U P D 1
H33A H 0.726853 -0.060713 0.705418 0.103 Uiso 0.56(3) 1 calc R U P D 1
H33B H 0.687037 -0.004236 0.692209 0.103 Uiso 0.56(3) 1 calc R U P D 1
H33C H 0.691603 -0.078555 0.670905 0.103 Uiso 0.56(3) 1 calc R U P D 1
C34 C 0.7543(4) 0.0797(8) 0.6944(3) 0.060(2) Uani 0.56(3) 1 d D U P D 1
H34A H 0.768380 0.114611 0.684085 0.091 Uiso 0.56(3) 1 calc R U P D 1
H34B H 0.736330 0.112222 0.702119 0.091 Uiso 0.56(3) 1 calc R U P D 1
H34C H 0.774679 0.051850 0.712831 0.091 Uiso 0.56(3) 1 calc R U P D 1
C35 C 0.7567(5) -0.0323(12) 0.6580(3) 0.092(4) Uani 0.56(3) 1 d D U P D 1
H35A H 0.770575 0.003009 0.647578 0.138 Uiso 0.56(3) 1 calc R U P D 1
H35B H 0.777251 -0.059709 0.676399 0.138 Uiso 0.56(3) 1 calc R U P D 1
H35C H 0.740335 -0.072355 0.642285 0.138 Uiso 0.56(3) 1 calc R U P D 1
O15 O 0.69634(5) 0.08890(9) 0.56772(4) 0.0392(4) Uani 1 1 d D U . . .
O16 O 0.64152(5) 0.00978(10) 0.55675(4) 0.0416(4) Uani 1 1 d D U . . .
C36 C 0.67477(7) 0.02969(13) 0.55422(5) 0.0320(5) Uani 1 1 d D U . . .
C37 C 0.69069(8) -0.02273(16) 0.53301(7) 0.0491(6) Uani 1 1 d D U . . .
C38 C 0.69636(12) 0.0321(2) 0.50700(8) 0.0745(10) Uani 1 1 d D U . . .
H38A H 0.715788 0.075252 0.517552 0.112 Uiso 1 1 calc R U . . .
H38B H 0.707131 0.000465 0.493276 0.112 Uiso 1 1 calc R U . . .
H38C H 0.669770 0.055540 0.493643 0.112 Uiso 1 1 calc R U . . .
C39 C 0.73251(12) -0.0551(3) 0.55455(10) 0.1015(15) Uani 1 1 d D U . . .
H39A H 0.750915 -0.010076 0.564577 0.152 Uiso 1 1 calc R U . . .
H39B H 0.729366 -0.089093 0.571499 0.152 Uiso 1 1 calc R U . . .
H39C H 0.744228 -0.086838 0.541476 0.152 Uiso 1 1 calc R U . . .
C40 C 0.66069(13) -0.0893(2) 0.51674(11) 0.0962(15) Uani 1 1 d D U . . .
H40A H 0.634218 -0.065907 0.503128 0.144 Uiso 1 1 calc R U . . .
H40B H 0.671646 -0.121483 0.503257 0.144 Uiso 1 1 calc R U . . .
H40C H 0.656784 -0.123738 0.533280 0.144 Uiso 1 1 calc R U . . .
O17 O 0.56663(5) 0.07621(10) 0.54739(3) 0.0356(4) Uani 1 1 d D U . . .
O18 O 0.51221(5) 0.06958(11) 0.56165(4) 0.0421(4) Uani 1 1 d D U . . .
C41 C 0.52969(7) 0.08949(12) 0.54278(5) 0.0300(4) Uani 1 1 d D U . . .
C42 C 0.50434(10) 0.13775(17) 0.51289(6) 0.0612(9) Uani 1 1 d D U . . .
C43 C 0.51889(13) 0.1215(2) 0.48525(7) 0.0884(13) Uani 1 1 d D U . . .
H43A H 0.502302 0.152921 0.466252 0.133 Uiso 1 1 calc R U . . .
H43B H 0.547887 0.136910 0.491779 0.133 Uiso 1 1 calc R U . . .
H43C H 0.515874 0.064126 0.479867 0.133 Uiso 1 1 calc R U . . .
C44 C 0.45858(10) 0.1180(3) 0.50255(10) 0.1012(15) Uani 1 1 d D U . . .
H44A H 0.449527 0.128673 0.520575 0.152 Uiso 1 1 calc R U . . .
H44B H 0.442760 0.151393 0.483948 0.152 Uiso 1 1 calc R U . . .
H44C H 0.454120 0.061098 0.496487 0.152 Uiso 1 1 calc R U . . .
C45 C 0.51275(16) 0.22591(19) 0.52439(9) 0.115(2) Uani 1 1 d D U . . .
H45A H 0.503112 0.234987 0.542221 0.172 Uiso 1 1 calc R U . . .
H45B H 0.542368 0.236657 0.531870 0.172 Uiso 1 1 calc R U . . .
H45C H 0.498089 0.261995 0.506374 0.172 Uiso 1 1 calc R U . . .
O19 O 0.59765(5) -0.06300(9) 0.58709(4) 0.0393(4) Uani 1 1 d D U . . .
O20 O 0.54560(6) -0.06321(10) 0.60422(6) 0.0574(5) Uani 1 1 d D U . . .
C46 C 0.57402(7) -0.09722(12) 0.59833(5) 0.0329(5) Uani 1 1 d D U . . .
C47 C 0.5825(3) -0.1866(4) 0.60521(18) 0.0437(15) Uani 0.605(8) 1 d D U P E 1
C48 C 0.6218(3) -0.1901(3) 0.63572(14) 0.080(3) Uani 0.605(8) 1 d D U P E 1
H48A H 0.644410 -0.164182 0.631366 0.120 Uiso 0.605(8) 1 calc R U P E 1
H48B H 0.617197 -0.162044 0.653481 0.120 Uiso 0.605(8) 1 calc R U P E 1
H48C H 0.628939 -0.246340 0.641809 0.120 Uiso 0.605(8) 1 calc R U P E 1
C49 C 0.5466(3) -0.2262(4) 0.6108(2) 0.075(2) Uani 0.605(8) 1 d D U P E 1
H49A H 0.552313 -0.283562 0.615193 0.112 Uiso 0.605(8) 1 calc R U P E 1
H49B H 0.542624 -0.200870 0.629367 0.112 Uiso 0.605(8) 1 calc R U P E 1
H49C H 0.521537 -0.219683 0.591446 0.112 Uiso 0.605(8) 1 calc R U P E 1
C50 C 0.59177(18) -0.2288(3) 0.57804(13) 0.0474(13) Uani 0.605(8) 1 d D U P E 1
H50A H 0.615043 -0.202162 0.574916 0.071 Uiso 0.605(8) 1 calc R U P E 1
H50B H 0.598692 -0.285181 0.583885 0.071 Uiso 0.605(8) 1 calc R U P E 1
H50C H 0.567506 -0.225937 0.557921 0.071 Uiso 0.605(8) 1 calc R U P E 1
C47A C 0.5780(4) -0.1860(6) 0.6084(3) 0.046(2) Uani 0.395(8) 1 d D U P E 2
C48A C 0.5905(4) -0.1870(5) 0.64501(18) 0.071(3) Uani 0.395(8) 1 d D U P E 2
H48D H 0.568815 -0.161724 0.650814 0.107 Uiso 0.395(8) 1 calc R U P E 2
H48E H 0.594372 -0.242647 0.652756 0.107 Uiso 0.395(8) 1 calc R U P E 2
H48F H 0.616261 -0.157154 0.655060 0.107 Uiso 0.395(8) 1 calc R U P E 2
C49A C 0.5369(3) -0.2299(6) 0.5937(2) 0.054(2) Uani 0.395(8) 1 d D U P E 2
H49D H 0.516388 -0.203387 0.600492 0.081 Uiso 0.395(8) 1 calc R U P E 2
H49E H 0.527667 -0.228593 0.569990 0.081 Uiso 0.395(8) 1 calc R U P E 2
H49F H 0.540249 -0.285835 0.601104 0.081 Uiso 0.395(8) 1 calc R U P E 2
C50A C 0.6109(3) -0.2246(5) 0.5986(4) 0.079(3) Uani 0.395(8) 1 d D U P E 2
H50D H 0.602232 -0.223300 0.574952 0.119 Uiso 0.395(8) 1 calc R U P E 2
H50E H 0.636749 -0.194957 0.608398 0.119 Uiso 0.395(8) 1 calc R U P E 2
H50F H 0.614860 -0.280450 0.606094 0.119 Uiso 0.395(8) 1 calc R U P E 2
O21 O 0.55026(6) 0.03230(12) 0.65463(4) 0.0528(5) Uani 1 1 d D U . . .
O22 O 0.51839(6) 0.12033(10) 0.67423(4) 0.0484(5) Uani 1 1 d D U . . .
C51 C 0.54129(7) 0.06189(14) 0.67683(5) 0.0343(5) Uani 1 1 d D U . . .
C52 C 0.55929(19) 0.0114(3) 0.70810(12) 0.0475(13) Uani 0.660(6) 1 d D U P F 1
C53 C 0.53506(17) -0.0668(3) 0.70301(12) 0.0683(17) Uani 0.660(6) 1 d D U P F 1
H53A H 0.537906 -0.096513 0.684894 0.102 Uiso 0.660(6) 1 calc R U P F 1
H53B H 0.545746 -0.099471 0.722728 0.102 Uiso 0.660(6) 1 calc R U P F 1
H53C H 0.505934 -0.054771 0.698117 0.102 Uiso 0.660(6) 1 calc R U P F 1
C54 C 0.5559(3) 0.0591(4) 0.73565(12) 0.100(3) Uani 0.660(6) 1 d D U P F 1
H54A H 0.571726 0.108947 0.738305 0.149 Uiso 0.660(6) 1 calc R U P F 1
H54B H 0.526893 0.072142 0.731016 0.149 Uiso 0.660(6) 1 calc R U P F 1
H54C H 0.566706 0.027442 0.755628 0.149 Uiso 0.660(6) 1 calc R U P F 1
C55 C 0.6043(2) -0.0096(6) 0.7139(2) 0.075(2) Uani 0.660(6) 1 d D U P F 1
H55A H 0.605410 -0.040625 0.695536 0.113 Uiso 0.660(6) 1 calc R U P F 1
H55B H 0.620213 0.040057 0.716202 0.113 Uiso 0.660(6) 1 calc R U P F 1
H55C H 0.615900 -0.041506 0.733789 0.113 Uiso 0.660(6) 1 calc R U P F 1
C52A C 0.5592(3) 0.0416(7) 0.7133(2) 0.051(2) Uani 0.340(6) 1 d D U P F 2
C53A C 0.5243(3) 0.0054(8) 0.7215(2) 0.084(4) Uani 0.340(6) 1 d D U P F 2
H53D H 0.502316 0.045249 0.717520 0.126 Uiso 0.340(6) 1 calc R U P F 2
H53E H 0.513408 -0.042010 0.707931 0.126 Uiso 0.340(6) 1 calc R U P F 2
H53F H 0.534634 -0.010393 0.744383 0.126 Uiso 0.340(6) 1 calc R U P F 2
C54A C 0.5767(4) 0.1146(8) 0.7353(2) 0.086(3) Uani 0.340(6) 1 d D U P F 2
H54D H 0.554752 0.154169 0.732073 0.130 Uiso 0.340(6) 1 calc R U P F 2
H54E H 0.587499 0.097165 0.757983 0.130 Uiso 0.340(6) 1 calc R U P F 2
H54F H 0.598855 0.138869 0.729895 0.130 Uiso 0.340(6) 1 calc R U P F 2
C55A C 0.5940(5) -0.0178(11) 0.7190(5) 0.078(4) Uani 0.340(6) 1 d D U P F 2
H55D H 0.615943 0.007266 0.713505 0.116 Uiso 0.340(6) 1 calc R U P F 2
H55E H 0.604930 -0.033770 0.741881 0.116 Uiso 0.340(6) 1 calc R U P F 2
H55F H 0.583704 -0.065388 0.705429 0.116 Uiso 0.340(6) 1 calc R U P F 2
O23 O 0.47635(6) 0.00769(11) 0.60171(6) 0.0589(6) Uani 1 1 d D U . . .
O24 O 0.44616(6) 0.09648(11) 0.62151(6) 0.0625(6) Uani 1 1 d D U . . .
C56 C 0.44714(7) 0.03199(13) 0.60838(5) 0.0317(5) Uani 1 1 d D U . . .
C57A C 0.4109(5) -0.0267(11) 0.6013(6) 0.064(5) Uani 0.107(5) 1 d D U P G 2
C58A C 0.3853(8) -0.0032(19) 0.6212(8) 0.080(6) Uani 0.107(5) 1 d D U P G 2
H58A H 0.401938 -0.008914 0.644275 0.121 Uiso 0.107(5) 1 calc R U P G 2
H58B H 0.376280 0.052721 0.616492 0.121 Uiso 0.107(5) 1 calc R U P G 2
H58C H 0.361137 -0.038362 0.615502 0.121 Uiso 0.107(5) 1 calc R U P G 2
C59A C 0.3854(8) -0.018(2) 0.5655(6) 0.081(7) Uani 0.107(5) 1 d D U P G 2
H59A H 0.402048 -0.033386 0.552899 0.122 Uiso 0.107(5) 1 calc R U P G 2
H59B H 0.361246 -0.053309 0.559801 0.122 Uiso 0.107(5) 1 calc R U P G 2
H59C H 0.376389 0.037774 0.560791 0.122 Uiso 0.107(5) 1 calc R U P G 2
C60A C 0.4276(8) -0.1118(11) 0.6093(9) 0.080(7) Uani 0.107(5) 1 d D U P G 2
H60A H 0.443959 -0.115900 0.632503 0.120 Uiso 0.107(5) 1 calc R U P G 2
H60B H 0.404640 -0.149935 0.603503 0.120 Uiso 0.107(5) 1 calc R U P G 2
H60C H 0.445001 -0.124397 0.596923 0.120 Uiso 0.107(5) 1 calc R U P G 2
C57 C 0.41004(10) -0.0235(2) 0.60116(9) 0.0483(8) Uani 0.893(5) 1 d D U P G 1
C58 C 0.41435(17) -0.0606(3) 0.63362(11) 0.109(2) Uani 0.893(5) 1 d D U P G 1
H58D H 0.414104 -0.017905 0.648755 0.164 Uiso 0.893(5) 1 calc R U P G 1
H58E H 0.391354 -0.097442 0.630573 0.164 Uiso 0.893(5) 1 calc R U P G 1
H58F H 0.440368 -0.090215 0.642401 0.164 Uiso 0.893(5) 1 calc R U P G 1
C59 C 0.37071(10) 0.0257(3) 0.58751(13) 0.0893(15) Uani 0.893(5) 1 d D U P G 1
H59D H 0.370708 0.067222 0.603179 0.134 Uiso 0.893(5) 1 calc R U P G 1
H59E H 0.369220 0.051312 0.567228 0.134 Uiso 0.893(5) 1 calc R U P G 1
H59F H 0.346848 -0.009548 0.583328 0.134 Uiso 0.893(5) 1 calc R U P G 1
C60 C 0.41030(13) -0.0878(3) 0.57710(13) 0.0925(17) Uani 0.893(5) 1 d D U P G 1
H60D H 0.435693 -0.119290 0.586016 0.139 Uiso 0.893(5) 1 calc R U P G 1
H60E H 0.386497 -0.123220 0.572903 0.139 Uiso 0.893(5) 1 calc R U P G 1
H60F H 0.408869 -0.062360 0.556803 0.139 Uiso 0.893(5) 1 calc R U P G 1
O25 O 0.44717(5) 0.24922(11) 0.60148(4) 0.0487(5) Uani 1 1 d D U . . .
O26 O 0.46262(5) 0.37820(10) 0.61110(5) 0.0514(5) Uani 1 1 d D U . . .
C61 C 0.44201(7) 0.32250(15) 0.59423(6) 0.0377(5) Uani 1 1 d D U . . .
C62 C 0.4066(2) 0.3439(4) 0.56276(16) 0.0551(16) Uani 0.675(8) 1 d D U P H 1
C63 C 0.3835(3) 0.2683(4) 0.5460(2) 0.130(4) Uani 0.675(8) 1 d D U P H 1
H63A H 0.371889 0.241223 0.560354 0.195 Uiso 0.675(8) 1 calc R U P H 1
H63B H 0.361178 0.283341 0.525808 0.195 Uiso 0.675(8) 1 calc R U P H 1
H63C H 0.402541 0.231908 0.541272 0.195 Uiso 0.675(8) 1 calc R U P H 1
C64 C 0.3786(2) 0.4002(6) 0.57150(17) 0.124(4) Uani 0.675(8) 1 d D U P H 1
H64A H 0.367538 0.372828 0.586043 0.186 Uiso 0.675(8) 1 calc R U P H 1
H64B H 0.394246 0.447694 0.582391 0.186 Uiso 0.675(8) 1 calc R U P H 1
H64C H 0.355940 0.416824 0.551773 0.186 Uiso 0.675(8) 1 calc R U P H 1
C65 C 0.4239(2) 0.3842(7) 0.54060(15) 0.118(3) Uani 0.675(8) 1 d D U P H 1
H65A H 0.442028 0.346666 0.535164 0.176 Uiso 0.675(8) 1 calc R U P H 1
H65B H 0.401434 0.400711 0.520728 0.176 Uiso 0.675(8) 1 calc R U P H 1
H65C H 0.439741 0.431581 0.551346 0.176 Uiso 0.675(8) 1 calc R U P H 1
C62A C 0.4069(4) 0.3465(9) 0.5626(3) 0.070(4) Uani 0.325(8) 1 d D U P H 2
C63A C 0.4122(6) 0.2982(12) 0.5353(3) 0.123(5) Uani 0.325(8) 1 d D U P H 2
H63D H 0.412142 0.240718 0.540006 0.184 Uiso 0.325(8) 1 calc R U P H 2
H63E H 0.389467 0.310335 0.514887 0.184 Uiso 0.325(8) 1 calc R U P H 2
H63F H 0.438377 0.312627 0.533328 0.184 Uiso 0.325(8) 1 calc R U P H 2
C64A C 0.3678(3) 0.3191(12) 0.5668(4) 0.112(5) Uani 0.325(8) 1 d D U P H 2
H64D H 0.369281 0.261231 0.571072 0.168 Uiso 0.325(8) 1 calc R U P H 2
H64E H 0.364700 0.347949 0.584971 0.168 Uiso 0.325(8) 1 calc R U P H 2
H64F H 0.344096 0.330599 0.546905 0.168 Uiso 0.325(8) 1 calc R U P H 2
C65A C 0.4069(5) 0.4348(8) 0.5559(4) 0.117(6) Uani 0.325(8) 1 d D U P H 2
H65D H 0.432780 0.449449 0.553427 0.176 Uiso 0.325(8) 1 calc R U P H 2
H65E H 0.383725 0.447685 0.535921 0.176 Uiso 0.325(8) 1 calc R U P H 2
H65F H 0.404329 0.465035 0.573988 0.176 Uiso 0.325(8) 1 calc R U P H 2
O27 O 0.45081(7) 0.21364(11) 0.66358(6) 0.0619(6) Uani 1 1 d D U . . .
O28 O 0.45552(5) 0.34507(10) 0.67032(5) 0.0507(5) Uani 1 1 d D U . . .
C66 C 0.44182(7) 0.27825(14) 0.67345(6) 0.0375(5) Uani 1 1 d D U . . .
C67 C 0.4145(2) 0.2728(4) 0.69348(17) 0.0561(15) Uani 0.660(6) 1 d D U P I 1
C68 C 0.3951(2) 0.3535(4) 0.6945(2) 0.093(2) Uani 0.660(6) 1 d D U P I 1
H68A H 0.416716 0.393869 0.703645 0.140 Uiso 0.660(6) 1 calc R U P I 1
H68B H 0.377460 0.369437 0.672482 0.140 Uiso 0.660(6) 1 calc R U P I 1
H68C H 0.378456 0.349587 0.708020 0.140 Uiso 0.660(6) 1 calc R U P I 1
C69 C 0.3822(2) 0.2088(5) 0.6795(2) 0.103(3) Uani 0.660(6) 1 d D U P I 1
H69A H 0.395582 0.157298 0.679130 0.155 Uiso 0.660(6) 1 calc R U P I 1
H69B H 0.365457 0.203868 0.692925 0.155 Uiso 0.660(6) 1 calc R U P I 1
H69C H 0.364461 0.223718 0.657387 0.155 Uiso 0.660(6) 1 calc R U P I 1
C70 C 0.4430(2) 0.2491(5) 0.72800(14) 0.104(2) Uani 0.660(6) 1 d D U P I 1
H70A H 0.463929 0.290816 0.736951 0.156 Uiso 0.660(6) 1 calc R U P I 1
H70B H 0.426718 0.243464 0.741722 0.156 Uiso 0.660(6) 1 calc R U P I 1
H70C H 0.456484 0.197850 0.727300 0.156 Uiso 0.660(6) 1 calc R U P I 1
C67A C 0.4064(4) 0.2744(8) 0.6861(3) 0.059(3) Uani 0.340(6) 1 d D U P I 2
C68A C 0.4167(5) 0.3353(9) 0.7130(4) 0.100(4) Uani 0.340(6) 1 d D U P I 2
H68D H 0.417292 0.389177 0.704282 0.151 Uiso 0.340(6) 1 calc R U P I 2
H68E H 0.395801 0.333463 0.722849 0.151 Uiso 0.340(6) 1 calc R U P I 2
H68F H 0.443757 0.322963 0.729537 0.151 Uiso 0.340(6) 1 calc R U P I 2
C69A C 0.3662(3) 0.2945(11) 0.6585(3) 0.119(5) Uani 0.340(6) 1 d D U P I 2
H69D H 0.360517 0.253755 0.641426 0.178 Uiso 0.340(6) 1 calc R U P I 2
H69E H 0.343707 0.295349 0.666614 0.178 Uiso 0.340(6) 1 calc R U P I 2
H69F H 0.368516 0.347399 0.649557 0.178 Uiso 0.340(6) 1 calc R U P I 2
C70A C 0.4055(5) 0.1908(7) 0.6993(4) 0.100(4) Uani 0.340(6) 1 d D U P I 2
H70D H 0.398763 0.151674 0.681599 0.150 Uiso 0.340(6) 1 calc R U P I 2
H70E H 0.432466 0.178131 0.715735 0.150 Uiso 0.340(6) 1 calc R U P I 2
H70F H 0.384510 0.188632 0.709047 0.150 Uiso 0.340(6) 1 calc R U P I 2
O29 O 0.53472(5) 0.39161(10) 0.70257(4) 0.0405(4) Uani 1 1 d D U . . .
O30 O 0.58856(5) 0.47034(11) 0.70757(4) 0.0394(4) Uani 1 1 d D U . . .
C71 C 0.56842(7) 0.42569(14) 0.71873(5) 0.0339(5) Uani 1 1 d D U . . .
C72 C 0.5852(3) 0.4040(6) 0.7551(2) 0.075(2) Uani 0.535(7) 1 d D U P J 1
C73 C 0.5514(3) 0.4262(10) 0.7673(2) 0.148(4) Uani 0.535(7) 1 d D U P J 1
H73A H 0.546769 0.484435 0.765255 0.223 Uiso 0.535(7) 1 calc R U P J 1
H73B H 0.525932 0.398248 0.754318 0.223 Uiso 0.535(7) 1 calc R U P J 1
H73C H 0.559543 0.410477 0.790029 0.223 Uiso 0.535(7) 1 calc R U P J 1
C74 C 0.5928(4) 0.3136(6) 0.7580(2) 0.143(4) Uani 0.535(7) 1 d D U P J 1
H74A H 0.614736 0.299986 0.750102 0.214 Uiso 0.535(7) 1 calc R U P J 1
H74B H 0.601137 0.297417 0.780768 0.214 Uiso 0.535(7) 1 calc R U P J 1
H74C H 0.567527 0.285188 0.745056 0.214 Uiso 0.535(7) 1 calc R U P J 1
C75 C 0.6220(3) 0.4586(7) 0.77349(17) 0.089(3) Uani 0.535(7) 1 d D U P J 1
H75A H 0.644915 0.446558 0.766514 0.133 Uiso 0.535(7) 1 calc R U P J 1
H75B H 0.613925 0.514975 0.768810 0.133 Uiso 0.535(7) 1 calc R U P J 1
H75C H 0.630617 0.448899 0.796827 0.133 Uiso 0.535(7) 1 calc R U P J 1
C72A C 0.5840(4) 0.4193(7) 0.7548(3) 0.080(3) Uani 0.465(7) 1 d D U P J 2
C73A C 0.5768(6) 0.4992(6) 0.7680(3) 0.160(5) Uani 0.465(7) 1 d D U P J 2
H73D H 0.586824 0.496698 0.791662 0.241 Uiso 0.465(7) 1 calc R U P J 2
H73E H 0.591694 0.541459 0.761383 0.241 Uiso 0.465(7) 1 calc R U P J 2
H73F H 0.547319 0.511452 0.759374 0.241 Uiso 0.465(7) 1 calc R U P J 2
C74A C 0.5619(3) 0.3559(6) 0.76653(18) 0.079(3) Uani 0.465(7) 1 d D U P J 2
H74D H 0.573316 0.354291 0.790260 0.118 Uiso 0.465(7) 1 calc R U P J 2
H74E H 0.532509 0.368896 0.758968 0.118 Uiso 0.465(7) 1 calc R U P J 2
H74F H 0.565528 0.303353 0.757966 0.118 Uiso 0.465(7) 1 calc R U P J 2
C75A C 0.6299(3) 0.3990(11) 0.7666(3) 0.152(5) Uani 0.465(7) 1 d D U P J 2
H75D H 0.640949 0.394431 0.790317 0.229 Uiso 0.465(7) 1 calc R U P J 2
H75E H 0.633650 0.347840 0.757127 0.229 Uiso 0.465(7) 1 calc R U P J 2
H75F H 0.644531 0.441657 0.760077 0.229 Uiso 0.465(7) 1 calc R U P J 2
O31 O 0.47697(5) 0.49207(10) 0.65739(6) 0.0565(5) Uani 1 1 d D U . . .
O32 O 0.52819(5) 0.57893(10) 0.66716(5) 0.0430(4) Uani 1 1 d D U . . .
C76 C 0.49195(7) 0.56143(13) 0.66227(6) 0.0349(5) Uani 1 1 d D U . . .
C77 C 0.46229(18) 0.6317(4) 0.65855(17) 0.0458(13) Uani 0.740(17) 1 d D U P K 1
C78 C 0.4453(2) 0.6553(5) 0.62278(19) 0.0686(18) Uani 0.740(17) 1 d D U P K 1
H78A H 0.430517 0.609631 0.609711 0.103 Uiso 0.740(17) 1 calc R U P K 1
H78B H 0.426436 0.700871 0.619542 0.103 Uiso 0.740(17) 1 calc R U P K 1
H78C H 0.468107 0.670632 0.616129 0.103 Uiso 0.740(17) 1 calc R U P K 1
C79 C 0.4274(4) 0.6045(9) 0.6691(3) 0.073(2) Uani 0.740(17) 1 d D U P K 1
H79A H 0.413160 0.558699 0.655811 0.109 Uiso 0.740(17) 1 calc R U P K 1
H79B H 0.438803 0.588573 0.691923 0.109 Uiso 0.740(17) 1 calc R U P K 1
H79C H 0.407970 0.648887 0.666248 0.109 Uiso 0.740(17) 1 calc R U P K 1
C80 C 0.48521(18) 0.7029(4) 0.6787(3) 0.095(3) Uani 0.740(17) 1 d D U P K 1
H80A H 0.507402 0.719209 0.671467 0.142 Uiso 0.740(17) 1 calc R U P K 1
H80B H 0.466075 0.747812 0.675882 0.142 Uiso 0.740(17) 1 calc R U P K 1
H80C H 0.496908 0.687499 0.701557 0.142 Uiso 0.740(17) 1 calc R U P K 1
C77A C 0.4632(5) 0.6265(9) 0.6668(5) 0.050(3) Uani 0.260(17) 1 d D U P K 2
C78A C 0.4561(7) 0.6799(13) 0.6376(7) 0.073(4) Uani 0.260(17) 1 d D U P K 2
H78D H 0.482509 0.701871 0.638466 0.110 Uiso 0.260(17) 1 calc R U P K 2
H78E H 0.443660 0.648297 0.617780 0.110 Uiso 0.260(17) 1 calc R U P K 2
H78F H 0.437660 0.724029 0.637816 0.110 Uiso 0.260(17) 1 calc R U P K 2
C79A C 0.4229(9) 0.591(2) 0.6666(9) 0.060(5) Uani 0.260(17) 1 d D U P K 2
H79D H 0.428510 0.556427 0.685769 0.090 Uiso 0.260(17) 1 calc R U P K 2
H79E H 0.404145 0.634036 0.667040 0.090 Uiso 0.260(17) 1 calc R U P K 2
H79F H 0.410145 0.558304 0.647004 0.090 Uiso 0.260(17) 1 calc R U P K 2
C80A C 0.4854(5) 0.6726(14) 0.6982(6) 0.077(5) Uani 0.260(17) 1 d D U P K 2
H80D H 0.489635 0.637003 0.716757 0.116 Uiso 0.260(17) 1 calc R U P K 2
H80E H 0.512045 0.691524 0.698521 0.116 Uiso 0.260(17) 1 calc R U P K 2
H80F H 0.468592 0.718710 0.699472 0.116 Uiso 0.260(17) 1 calc R U P K 2
N1 N 0.62602(8) 0.19083(13) 0.66129(5) 0.0430(6) Uani 0.890(3) 1 d D U P L 1
H1 H 0.615367 0.145793 0.651326 0.052 Uiso 0.890(3) 1 calc R U P L 1
N2 N 0.63987(8) 0.31411(13) 0.67104(6) 0.0454(6) Uani 0.890(3) 1 d D U P L 1
H2 H 0.639950 0.366656 0.668789 0.054 Uiso 0.890(3) 1 calc R U P L 1
C81 C 0.61661(7) 0.26458(13) 0.64834(5) 0.0328(4) Uani 0.890(3) 1 d D U P L 1
C82 C 0.66382(12) 0.27396(19) 0.69850(8) 0.0545(10) Uani 0.890(3) 1 d D U P L 1
C83 C 0.65460(11) 0.19570(18) 0.69227(7) 0.0548(9) Uani 0.890(3) 1 d D U P L 1
H83 H 0.665765 0.152030 0.706616 0.066 Uiso 0.890(3) 1 calc R U P L 1
C84 C 0.69290(17) 0.3170(3) 0.72729(9) 0.1035(19) Uani 0.890(3) 1 d D U P L 1
H84A H 0.691294 0.374899 0.722991 0.155 Uiso 0.890(3) 1 calc R U P L 1
H84B H 0.685506 0.306121 0.746141 0.155 Uiso 0.890(3) 1 calc R U P L 1
H84C H 0.721012 0.298179 0.731662 0.155 Uiso 0.890(3) 1 calc R U P L 1
C85 C 0.58801(7) 0.28626(14) 0.61569(6) 0.0355(5) Uani 0.890(3) 1 d D U P L 1
H85A H 0.574867 0.237529 0.604044 0.053 Uiso 0.890(3) 1 calc R U P L 1
H85B H 0.566892 0.322747 0.617390 0.053 Uiso 0.890(3) 1 calc R U P L 1
H85C H 0.603214 0.312939 0.603885 0.053 Uiso 0.890(3) 1 calc R U P L 1
N1A N 0.5994(5) 0.2518(12) 0.6706(3) 0.042(3) Uani 0.110(3) 1 d D U P L 2
H1A H 0.573150 0.250435 0.667856 0.051 Uiso 0.110(3) 1 calc R U P L 2
N2A N 0.6538(4) 0.2665(12) 0.6587(4) 0.041(3) Uani 0.110(3) 1 d D U P L 2
H2A H 0.669504 0.278981 0.647765 0.050 Uiso 0.110(3) 1 calc R U P L 2
C81A C 0.61661(7) 0.26458(13) 0.64834(5) 0.0328(4) Uani 0.110(3) 1 d D U P L 2
C82A C 0.6669(5) 0.245(2) 0.6914(5) 0.044(3) Uani 0.110(3) 1 d D U P L 2
C83A C 0.6332(5) 0.2414(16) 0.6988(4) 0.046(3) Uani 0.110(3) 1 d D U P L 2
H83A H 0.632597 0.233181 0.719751 0.056 Uiso 0.110(3) 1 calc R U P L 2
C84A C 0.7118(6) 0.241(3) 0.7099(7) 0.083(8) Uani 0.110(3) 1 d D U P L 2
H84D H 0.726479 0.246124 0.695002 0.125 Uiso 0.110(3) 1 calc R U P L 2
H84E H 0.719998 0.284597 0.725800 0.125 Uiso 0.110(3) 1 calc R U P L 2
H84F H 0.718634 0.189107 0.721168 0.125 Uiso 0.110(3) 1 calc R U P L 2
C85A C 0.58801(7) 0.28626(14) 0.61569(6) 0.0355(5) Uani 0.110(3) 1 d D U P L 2
H85D H 0.559622 0.278649 0.614337 0.053 Uiso 0.110(3) 1 calc R U P L 2
H85E H 0.592198 0.342653 0.611322 0.053 Uiso 0.110(3) 1 calc R U P L 2
H85F H 0.593153 0.251913 0.599659 0.053 Uiso 0.110(3) 1 calc R U P L 2
C32A C 0.7260(4) 0.0069(9) 0.6678(3) 0.051(3) Uani 0.44(3) 1 d D U P D 2
C33A C 0.7003(7) -0.0229(14) 0.6871(5) 0.060(3) Uani 0.44(3) 1 d D U P D 2
H33D H 0.677650 -0.056576 0.673095 0.090 Uiso 0.44(3) 1 calc R U P D 2
H33E H 0.717702 -0.054560 0.705702 0.090 Uiso 0.44(3) 1 calc R U P D 2
H33F H 0.688961 0.023248 0.694709 0.090 Uiso 0.44(3) 1 calc R U P D 2
C34A C 0.7612(6) 0.0589(14) 0.6884(6) 0.105(6) Uani 0.44(3) 1 d D U P D 2
H34D H 0.750434 0.104180 0.697049 0.157 Uiso 0.44(3) 1 calc R U P D 2
H34E H 0.779887 0.027102 0.706442 0.157 Uiso 0.44(3) 1 calc R U P D 2
H34F H 0.776174 0.079403 0.675245 0.157 Uiso 0.44(3) 1 calc R U P D 2
C35A C 0.7398(7) -0.0652(12) 0.6534(4) 0.090(4) Uani 0.44(3) 1 d D U P D 2
H35D H 0.715707 -0.096627 0.640322 0.136 Uiso 0.44(3) 1 calc R U P D 2
H35E H 0.754482 -0.046511 0.639692 0.136 Uiso 0.44(3) 1 calc R U P D 2
H35F H 0.758195 -0.098812 0.670890 0.136 Uiso 0.44(3) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9749(12) . ?
Cr1 F8 1.9399(12) . ?
Cr1 O2 1.9777(15) . ?
Cr1 O8 1.9549(16) . ?
Cr1 O30 2.0082(16) . ?
Cr1 O32 1.9631(15) . ?
Cr2 F1 1.8929(12) . ?
Cr2 F2 1.9382(12) . ?
Cr2 O26 1.9709(18) . ?
Cr2 O28 1.9668(17) . ?
Cr2 O29 1.9466(17) . ?
Cr2 O31 1.9505(17) . ?
Cr3 F2 1.9133(12) . ?
Cr3 F3 1.9228(11) . ?
Cr3 O22 1.9698(18) . ?
Cr3 O24 1.9535(17) . ?
Cr3 O25 1.9422(18) . ?
Cr3 O27 1.9437(17) . ?
Cr4 F3 1.9214(11) . ?
Cr4 F4 1.9379(12) . ?
Cr4 O18 1.9389(17) . ?
Cr4 O20 1.9400(17) . ?
Cr4 O21 1.9549(18) . ?
Cr4 O23 1.9386(17) . ?
Cr5 F4 1.9479(11) . ?
Cr5 F5 1.9163(12) . ?
Cr5 O14 1.9685(15) . ?
Cr5 O16 1.9411(16) . ?
Cr5 O17 1.9522(15) . ?
Cr5 O19 1.9437(16) . ?
Cr6 F5 1.9297(11) . ?
Cr6 F6 1.9131(12) . ?
Cr6 O10 1.9588(15) . ?
Cr6 O12 1.9398(15) . ?
Cr6 O13 1.9708(15) . ?
Cr6 O15 1.9632(15) . ?
Cr7 F6 1.9584(12) . ?
Cr7 F7 1.8862(11) . ?
Cr7 O4 1.9539(15) . ?
Cr7 O6 1.9484(16) . ?
Cr7 O9 1.9765(15) . ?
Cr7 O11 1.9849(15) . ?
Cr8 F7 2.0235(11) . ?
Cr8 F8 2.0430(12) . ?
Cr8 O1 2.0072(15) . ?
Cr8 O3 2.0509(16) . ?
Cr8 O5 2.0000(17) . ?
Cr8 O7 1.9867(16) . ?
O1 C1 1.246(3) . ?
O2 C1 1.267(3) . ?
C1 C2 1.537(3) . ?
C2 C3 1.536(3) . ?
C2 C4 1.512(4) . ?
C2 C5 1.513(4) . ?
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 1.239(3) . ?
O4 C6 1.264(3) . ?
C6 C7 1.537(5) . ?
C6 C7A 1.535(13) . ?
C7 C8 1.507(6) . ?
C7 C9 1.525(7) . ?
C7 C10 1.527(7) . ?
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 . ?
C7A C8A 1.529(13) . ?
C7A C9A 1.510(13) . ?
C7A C10A 1.517(14) . ?
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 . ?
O5 C11 1.239(3) . ?
O6 C11 1.261(3) . ?
C11 C12 1.533(4) . ?
C11 C12A 1.539(13) . ?
C12 C13 1.532(6) . ?
C12 C14 1.512(6) . ?
C12 C15 1.509(6) . ?
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 . ?
C12A C13A 1.518(14) . ?
C12A C14A 1.522(13) . ?
C12A C15A 1.519(14) . ?
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 . ?
O7 C16 1.250(3) . ?
O8 C16 1.258(3) . ?
C16 C17 1.533(3) . ?
C17 C18 1.516(4) . ?
C17 C19 1.519(4) . ?
C17 C20 1.531(4) . ?
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 1.255(3) . ?
O10 C21 1.262(3) . ?
C21 C22A 1.534(12) . ?
C21 C22 1.525(3) . ?
C22A C23A 1.527(14) . ?
C22A C24A 1.518(14) . ?
C22A C25A 1.520(14) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C22 C23 1.521(4) . ?
C22 C24 1.530(5) . ?
C22 C25 1.520(5) . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
O11 C26 1.259(3) . ?
O12 C26 1.259(3) . ?
C26 C27 1.524(3) . ?
C27 C28 1.516(4) . ?
C27 C29 1.528(4) . ?
C27 C30 1.535(4) . ?
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 1.249(3) . ?
O14 C31 1.259(3) . ?
C31 C32 1.531(8) . ?
C31 C32A 1.536(10) . ?
C32 C33 1.518(10) . ?
C32 C34 1.531(8) . ?
C32 C35 1.531(9) . ?
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 1.251(3) . ?
O16 C36 1.253(3) . ?
C36 C37 1.531(3) . ?
C37 C38 1.541(4) . ?
C37 C39 1.519(4) . ?
C37 C40 1.513(4) . ?
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 . ?
O17 C41 1.250(3) . ?
O18 C41 1.251(3) . ?
C41 C42 1.524(3) . ?
C42 C43 1.516(5) . ?
C42 C44 1.528(5) . ?
C42 C45 1.545(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O19 C46 1.249(3) . ?
O20 C46 1.252(3) . ?
C46 C47 1.526(7) . ?
C46 C47A 1.534(10) . ?
C47 C48 1.534(8) . ?
C47 C49 1.518(8) . ?
C47 C50 1.530(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C47A C48A 1.521(11) . ?
C47A C49A 1.528(11) . ?
C47A C50A 1.512(11) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
O21 C51 1.242(3) . ?
O22 C51 1.237(3) . ?
C51 C52 1.544(5) . ?
C51 C52A 1.541(9) . ?
C52 C53 1.524(6) . ?
C52 C54 1.500(7) . ?
C52 C55 1.537(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C52A C53A 1.523(10) . ?
C52A C54A 1.537(11) . ?
C52A C55A 1.513(11) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
O23 C56 1.232(3) . ?
O24 C56 1.228(3) . ?
C56 C57A 1.538(12) . ?
C56 C57 1.527(3) . ?
C57A C58A 1.520(13) . ?
C57A C59A 1.514(14) . ?
C57A C60A 1.523(14) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C57 C58 1.523(5) . ?
C57 C59 1.521(5) . ?
C57 C60 1.514(5) . ?
C58 H58D 0.9800 . ?
C58 H58E 0.9800 . ?
C58 H58F 0.9800 . ?
C59 H59D 0.9800 . ?
C59 H59E 0.9800 . ?
C59 H59F 0.9800 . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 H60F 0.9800 . ?
O25 C61 1.257(3) . ?
O26 C61 1.241(3) . ?
C61 C62 1.528(7) . ?
C61 C62A 1.537(12) . ?
C62 C63 1.531(8) . ?
C62 C64 1.504(8) . ?
C62 C65 1.493(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C62A C63A 1.522(13) . ?
C62A C64A 1.517(13) . ?
C62A C65A 1.500(13) . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
O27 C66 1.244(3) . ?
O28 C66 1.238(3) . ?
C66 C67 1.529(7) . ?
C66 C67A 1.537(11) . ?
C67 C68 1.513(8) . ?
C67 C69 1.510(8) . ?
C67 C70 1.540(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C67A C68A 1.508(12) . ?
C67A C69A 1.524(12) . ?
C67A C70A 1.513(12) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
O29 C71 1.265(3) . ?
O30 C71 1.246(3) . ?
C71 C72 1.545(10) . ?
C71 C72A 1.493(13) . ?
C72 C73 1.514(10) . ?
C72 C74 1.524(10) . ?
C72 C75 1.541(10) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C72A C73A 1.511(11) . ?
C72A C74A 1.510(11) . ?
C72A C75A 1.530(12) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
O31 C76 1.252(3) . ?
O32 C76 1.238(3) . ?
C76 C77 1.530(5) . ?
C76 C77A 1.540(12) . ?
C77 C78 1.528(6) . ?
C77 C79 1.526(7) . ?
C77 C80 1.521(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C77A C78A 1.513(12) . ?
C77A C79A 1.528(13) . ?
C77A C80A 1.528(13) . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
N1 H1 0.8800 . ?
N1 C81 1.343(3) . ?
N1 C83 1.372(4) . ?
N2 H2 0.8800 . ?
N2 C81 1.323(3) . ?
N2 C82 1.371(4) . ?
C81 C85 1.470(3) . ?
C82 C83 1.345(4) . ?
C82 C84 1.490(5) . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
N1A H1A 0.8800 . ?
N1A C81A 1.352(13) . ?
N1A C83A 1.376(16) . ?
N2A H2A 0.8800 . ?
N2A C81A 1.209(13) . ?
N2A C82A 1.401(16) . ?
C81A C85A 1.470(3) . ?
C82A C83A 1.336(17) . ?
C82A C84A 1.480(17) . ?
C83A H83A 0.9500 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C85A H85D 0.9800 . ?
C85A H85E 0.9800 . ?
C85A H85F 0.9800 . ?
C32A C33A 1.534(11) . ?
C32A C34A 1.507(11) . ?
C32A C35A 1.520(11) . ?
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 . ?

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
F1 Cr1 O2 84.09(6) . . ?
F1 Cr1 O30 87.81(6) . . ?
F8 Cr1 F1 88.80(5) . . ?
F8 Cr1 O2 91.29(6) . . ?
F8 Cr1 O8 89.87(6) . . ?
F8 Cr1 O30 88.92(6) . . ?
F8 Cr1 O32 177.70(6) . . ?
O2 Cr1 O30 171.90(7) . . ?
O8 Cr1 F1 176.46(6) . . ?
O8 Cr1 O2 99.22(7) . . ?
O8 Cr1 O30 88.88(7) . . ?
O8 Cr1 O32 87.98(7) . . ?
O32 Cr1 F1 93.39(6) . . ?
O32 Cr1 O2 88.26(7) . . ?
O32 Cr1 O30 91.84(8) . . ?
F1 Cr2 F2 88.93(5) . . ?
F1 Cr2 O26 90.86(7) . . ?
F1 Cr2 O28 178.98(7) . . ?
F1 Cr2 O29 91.06(6) . . ?
F1 Cr2 O31 93.29(7) . . ?
F2 Cr2 O26 90.54(6) . . ?
F2 Cr2 O28 91.42(6) . . ?
F2 Cr2 O29 89.92(6) . . ?
F2 Cr2 O31 176.81(7) . . ?
O28 Cr2 O26 90.10(9) . . ?
O29 Cr2 O26 178.03(8) . . ?
O29 Cr2 O28 87.98(8) . . ?
O29 Cr2 O31 92.33(9) . . ?
O31 Cr2 O26 87.14(9) . . ?
O31 Cr2 O28 86.41(8) . . ?
F2 Cr3 F3 89.77(5) . . ?
F2 Cr3 O22 89.92(7) . . ?
F2 Cr3 O24 177.70(7) . . ?
F2 Cr3 O25 92.79(6) . . ?
F2 Cr3 O27 91.51(7) . . ?
F3 Cr3 O22 90.02(6) . . ?
F3 Cr3 O24 92.49(7) . . ?
F3 Cr3 O25 90.68(7) . . ?
F3 Cr3 O27 177.63(7) . . ?
O24 Cr3 O22 89.65(9) . . ?
O25 Cr3 O22 177.20(8) . . ?
O25 Cr3 O24 87.62(9) . . ?
O25 Cr3 O27 91.25(9) . . ?
O27 Cr3 O22 87.99(9) . . ?
O27 Cr3 O24 86.22(8) . . ?
F3 Cr4 F4 90.00(5) . . ?
F3 Cr4 O18 87.48(6) . . ?
F3 Cr4 O20 177.41(7) . . ?
F3 Cr4 O21 89.66(7) . . ?
F3 Cr4 O23 93.06(6) . . ?
F4 Cr4 O18 90.39(6) . . ?
F4 Cr4 O20 90.45(7) . . ?
F4 Cr4 O21 88.05(7) . . ?
F4 Cr4 O23 176.93(7) . . ?
O18 Cr4 O20 95.06(9) . . ?
O18 Cr4 O21 176.75(9) . . ?
O20 Cr4 O21 87.81(9) . . ?
O23 Cr4 O18 89.43(9) . . ?
O23 Cr4 O20 86.51(8) . . ?
O23 Cr4 O21 92.28(9) . . ?
F4 Cr5 O14 89.21(6) . . ?
F4 Cr5 O17 89.60(6) . . ?
F5 Cr5 F4 88.92(5) . . ?
F5 Cr5 O14 90.21(6) . . ?
F5 Cr5 O16 93.12(6) . . ?
F5 Cr5 O17 87.31(6) . . ?
F5 Cr5 O19 177.79(7) . . ?
O16 Cr5 F4 177.45(6) . . ?
O16 Cr5 O14 92.30(7) . . ?
O16 Cr5 O17 88.98(7) . . ?
O16 Cr5 O19 87.08(7) . . ?
O17 Cr5 O14 177.27(7) . . ?
O19 Cr5 F4 90.94(6) . . ?
O19 Cr5 O14 87.58(7) . . ?
O19 Cr5 O17 94.89(7) . . ?
F5 Cr6 O10 89.11(6) . . ?
F5 Cr6 O12 178.84(6) . . ?
F5 Cr6 O13 90.26(6) . . ?
F5 Cr6 O15 92.76(6) . . ?
F6 Cr6 F5 89.95(5) . . ?
F6 Cr6 O10 93.67(6) . . ?
F6 Cr6 O12 90.39(6) . . ?
F6 Cr6 O13 89.76(6) . . ?
F6 Cr6 O15 177.15(6) . . ?
O10 Cr6 O13 176.51(7) . . ?
O10 Cr6 O15 87.26(7) . . ?
O12 Cr6 O10 91.97(7) . . ?
O12 Cr6 O13 88.63(7) . . ?
O12 Cr6 O15 86.89(7) . . ?
O15 Cr6 O13 89.34(7) . . ?
F6 Cr7 O9 89.23(6) . . ?
F6 Cr7 O11 91.08(6) . . ?
F7 Cr7 F6 88.39(5) . . ?
F7 Cr7 O4 93.12(6) . . ?
F7 Cr7 O6 93.52(6) . . ?
F7 Cr7 O9 90.19(6) . . ?
F7 Cr7 O11 179.15(6) . . ?
O4 Cr7 F6 91.21(6) . . ?
O4 Cr7 O9 176.67(7) . . ?
O4 Cr7 O11 86.22(7) . . ?
O6 Cr7 F6 176.27(6) . . ?
O6 Cr7 O4 91.88(7) . . ?
O6 Cr7 O9 87.56(7) . . ?
O6 Cr7 O11 87.04(7) . . ?
O9 Cr7 O11 90.47(7) . . ?
F7 Cr8 F8 83.18(5) . . ?
F7 Cr8 O3 86.62(6) . . ?
F8 Cr8 O3 88.78(6) . . ?
O1 Cr8 F7 84.19(6) . . ?
O1 Cr8 F8 90.75(6) . . ?
O1 Cr8 O3 170.79(7) . . ?
O5 Cr8 F7 94.92(6) . . ?
O5 Cr8 F8 178.07(6) . . ?
O5 Cr8 O1 89.38(7) . . ?
O5 Cr8 O3 90.79(8) . . ?
O7 Cr8 F7 171.17(6) . . ?
O7 Cr8 F8 88.76(6) . . ?
O7 Cr8 O1 99.59(7) . . ?
O7 Cr8 O3 89.60(7) . . ?
O7 Cr8 O5 93.11(7) . . ?
Cr2 F1 Cr1 123.67(6) . . ?
Cr3 F2 Cr2 123.67(6) . . ?
Cr4 F3 Cr3 124.01(6) . . ?
Cr4 F4 Cr5 123.87(6) . . ?
Cr5 F5 Cr6 123.97(6) . . ?
Cr6 F6 Cr7 122.52(6) . . ?
Cr7 F7 Cr8 120.74(6) . . ?
Cr1 F8 Cr8 121.41(6) . . ?
C1 O1 Cr8 131.16(14) . . ?
C1 O2 Cr1 132.69(14) . . ?
O1 C1 O2 124.98(19) . . ?
O1 C1 C2 117.8(2) . . ?
O2 C1 C2 117.2(2) . . ?
C3 C2 C1 105.00(18) . . ?
C4 C2 C1 111.2(2) . . ?
C4 C2 C3 109.4(3) . . ?
C4 C2 C5 110.6(3) . . ?
C5 C2 C1 111.5(2) . . ?
C5 C2 C3 108.9(3) . . ?
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 Cr8 125.80(15) . . ?
C6 O4 Cr7 134.87(14) . . ?
O3 C6 O4 126.45(19) . . ?
O3 C6 C7 119.4(3) . . ?
O3 C6 C7A 112.5(8) . . ?
O4 C6 C7 114.2(3) . . ?
O4 C6 C7A 120.0(8) . . ?
C8 C7 C6 110.7(4) . . ?
C8 C7 C9 113.1(6) . . ?
C8 C7 C10 109.5(5) . . ?
C9 C7 C6 106.1(4) . . ?
C9 C7 C10 108.7(5) . . ?
C10 C7 C6 108.7(4) . . ?
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 . . ?
C8A C7A C6 112.6(12) . . ?
C9A C7A C6 109.8(13) . . ?
C9A C7A C8A 111.2(15) . . ?
C9A C7A C10A 108.2(15) . . ?
C10A C7A C6 106.3(14) . . ?
C10A C7A C8A 108.6(14) . . ?
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 . . ?
C11 O5 Cr8 132.00(15) . . ?
C11 O6 Cr7 132.37(15) . . ?
O5 C11 O6 125.7(2) . . ?
O5 C11 C12 117.8(3) . . ?
O5 C11 C12A 123.3(9) . . ?
O6 C11 C12 116.5(3) . . ?
O6 C11 C12A 111.1(8) . . ?
C13 C12 C11 110.0(4) . . ?
C14 C12 C11 106.6(3) . . ?
C14 C12 C13 109.1(5) . . ?
C15 C12 C11 108.4(3) . . ?
C15 C12 C13 109.8(5) . . ?
C15 C12 C14 112.7(5) . . ?
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 . . ?
C13A C12A C11 106.6(13) . . ?
C13A C12A C14A 109.2(15) . . ?
C13A C12A C15A 109.6(16) . . ?
C14A C12A C11 114.9(14) . . ?
C15A C12A C11 105.8(14) . . ?
C15A C12A C14A 110.5(15) . . ?
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 . . ?
C16 O7 Cr8 132.95(14) . . ?
C16 O8 Cr1 135.06(14) . . ?
O7 C16 O8 126.11(19) . . ?
O7 C16 C17 117.6(2) . . ?
O8 C16 C17 116.3(2) . . ?
C18 C17 C16 110.7(2) . . ?
C18 C17 C19 110.0(3) . . ?
C18 C17 C20 108.7(3) . . ?
C19 C17 C16 111.1(2) . . ?
C19 C17 C20 111.6(3) . . ?
C20 C17 C16 104.7(2) . . ?
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 Cr7 128.31(14) . . ?
C21 O10 Cr6 134.33(14) . . ?
O9 C21 O10 125.5(2) . . ?
O9 C21 C22A 117.0(9) . . ?
O9 C21 C22 116.6(2) . . ?
O10 C21 C22A 116.9(9) . . ?
O10 C21 C22 117.8(2) . . ?
C23A C22A C21 107.5(15) . . ?
C24A C22A C21 107.9(15) . . ?
C24A C22A C23A 110.2(17) . . ?
C24A C22A C25A 112.4(17) . . ?
C25A C22A C21 109.8(14) . . ?
C25A C22A C23A 108.9(16) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C21 C22 C24 105.4(3) . . ?
C23 C22 C21 111.4(3) . . ?
C23 C22 C24 110.8(3) . . ?
C25 C22 C21 109.2(3) . . ?
C25 C22 C23 110.0(4) . . ?
C25 C22 C24 110.1(4) . . ?
C22 C23 H23D 109.5 . . ?
C22 C23 H23E 109.5 . . ?
C22 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 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 H25D 109.5 . . ?
C22 C25 H25E 109.5 . . ?
C22 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C26 O11 Cr7 133.68(15) . . ?
C26 O12 Cr6 128.46(14) . . ?
O11 C26 O12 125.8(2) . . ?
O11 C26 C27 118.7(2) . . ?
O12 C26 C27 115.5(2) . . ?
C26 C27 C29 110.4(2) . . ?
C26 C27 C30 107.1(2) . . ?
C28 C27 C26 107.4(2) . . ?
C28 C27 C29 111.6(3) . . ?
C28 C27 C30 109.8(3) . . ?
C29 C27 C30 110.4(3) . . ?
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 Cr6 130.80(14) . . ?
C31 O14 Cr5 136.30(14) . . ?
O13 C31 O14 125.84(19) . . ?
O13 C31 C32 114.4(5) . . ?
O13 C31 C32A 120.9(6) . . ?
O14 C31 C32 119.8(5) . . ?
O14 C31 C32A 113.1(6) . . ?
C31 C32 C34 112.1(8) . . ?
C31 C32 C35 105.1(7) . . ?
C33 C32 C31 111.3(10) . . ?
C33 C32 C34 109.2(9) . . ?
C33 C32 C35 110.1(9) . . ?
C35 C32 C34 108.9(8) . . ?
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 Cr6 135.99(14) . . ?
C36 O16 Cr5 131.36(15) . . ?
O15 C36 O16 125.5(2) . . ?
O15 C36 C37 116.9(2) . . ?
O16 C36 C37 117.7(2) . . ?
C36 C37 C38 107.5(2) . . ?
C39 C37 C36 107.3(2) . . ?
C39 C37 C38 108.7(3) . . ?
C40 C37 C36 111.5(2) . . ?
C40 C37 C38 109.5(3) . . ?
C40 C37 C39 112.2(3) . . ?
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 . . ?
C41 O17 Cr5 133.88(14) . . ?
C41 O18 Cr4 134.51(14) . . ?
O17 C41 O18 125.04(19) . . ?
O17 C41 C42 118.0(2) . . ?
O18 C41 C42 116.9(2) . . ?
C41 C42 C44 110.8(3) . . ?
C41 C42 C45 103.5(2) . . ?
C43 C42 C41 110.5(3) . . ?
C43 C42 C44 110.2(3) . . ?
C43 C42 C45 110.9(3) . . ?
C44 C42 C45 110.7(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O19 Cr5 134.84(15) . . ?
C46 O20 Cr4 134.68(15) . . ?
O19 C46 O20 124.8(2) . . ?
O19 C46 C47 114.6(3) . . ?
O19 C46 C47A 123.5(5) . . ?
O20 C46 C47 120.6(3) . . ?
O20 C46 C47A 111.6(5) . . ?
C46 C47 C48 105.0(5) . . ?
C46 C47 C50 111.8(5) . . ?
C49 C47 C46 110.1(6) . . ?
C49 C47 C48 111.4(6) . . ?
C49 C47 C50 111.1(6) . . ?
C50 C47 C48 107.4(6) . . ?
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 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48A C47A C46 106.3(7) . . ?
C48A C47A C49A 107.7(8) . . ?
C49A C47A C46 111.4(8) . . ?
C50A C47A C46 108.8(8) . . ?
C50A C47A C48A 110.8(9) . . ?
C50A C47A C49A 111.6(9) . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C50A H50D 109.5 . . ?
C47A C50A H50E 109.5 . . ?
C47A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C51 O21 Cr4 134.68(16) . . ?
C51 O22 Cr3 134.69(15) . . ?
O21 C51 C52 111.1(3) . . ?
O21 C51 C52A 128.5(5) . . ?
O22 C51 O21 125.6(2) . . ?
O22 C51 C52 123.1(3) . . ?
O22 C51 C52A 105.6(5) . . ?
C53 C52 C51 108.1(4) . . ?
C53 C52 C55 108.0(5) . . ?
C54 C52 C51 108.5(4) . . ?
C54 C52 C53 111.4(5) . . ?
C54 C52 C55 111.6(6) . . ?
C55 C52 C51 109.1(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53A C52A C51 106.7(7) . . ?
C53A C52A C54A 108.9(10) . . ?
C54A C52A C51 114.0(7) . . ?
C55A C52A C51 108.1(10) . . ?
C55A C52A C53A 111.5(9) . . ?
C55A C52A C54A 107.6(11) . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C52A C54A H54D 109.5 . . ?
C52A C54A H54E 109.5 . . ?
C52A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C52A C55A H55D 109.5 . . ?
C52A C55A H55E 109.5 . . ?
C52A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C56 O23 Cr4 135.41(16) . . ?
C56 O24 Cr3 136.02(16) . . ?
O23 C56 C57A 115.9(8) . . ?
O23 C56 C57 117.8(2) . . ?
O24 C56 O23 124.9(2) . . ?
O24 C56 C57A 119.1(8) . . ?
O24 C56 C57 117.2(2) . . ?
C58A C57A C56 109.6(13) . . ?
C58A C57A C60A 111.3(16) . . ?
C59A C57A C56 106.0(14) . . ?
C59A C57A C58A 109.9(16) . . ?
C59A C57A C60A 111.0(16) . . ?
C60A C57A C56 109.0(13) . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57A C59A H59A 109.5 . . ?
C57A C59A H59B 109.5 . . ?
C57A C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57A C60A H60A 109.5 . . ?
C57A C60A H60B 109.5 . . ?
C57A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C58 C57 C56 105.5(3) . . ?
C59 C57 C56 109.3(3) . . ?
C59 C57 C58 110.7(4) . . ?
C60 C57 C56 110.4(3) . . ?
C60 C57 C58 111.0(4) . . ?
C60 C57 C59 109.8(4) . . ?
C57 C58 H58D 109.5 . . ?
C57 C58 H58E 109.5 . . ?
C57 C58 H58F 109.5 . . ?
H58D C58 H58E 109.5 . . ?
H58D C58 H58F 109.5 . . ?
H58E C58 H58F 109.5 . . ?
C57 C59 H59D 109.5 . . ?
C57 C59 H59E 109.5 . . ?
C57 C59 H59F 109.5 . . ?
H59D C59 H59E 109.5 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
C57 C60 H60D 109.5 . . ?
C57 C60 H60E 109.5 . . ?
C57 C60 H60F 109.5 . . ?
H60D C60 H60E 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
C61 O25 Cr3 135.71(15) . . ?
C61 O26 Cr2 132.94(16) . . ?
O25 C61 C62 116.8(3) . . ?
O25 C61 C62A 118.4(6) . . ?
O26 C61 O25 125.0(2) . . ?
O26 C61 C62 118.1(3) . . ?
O26 C61 C62A 116.6(6) . . ?
C61 C62 C63 110.9(5) . . ?
C64 C62 C61 107.1(5) . . ?
C64 C62 C63 111.1(7) . . ?
C65 C62 C61 108.5(5) . . ?
C65 C62 C63 108.6(7) . . ?
C65 C62 C64 110.6(7) . . ?
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 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63A C62A C61 107.6(10) . . ?
C64A C62A C61 105.2(9) . . ?
C64A C62A C63A 108.6(13) . . ?
C65A C62A C61 112.2(10) . . ?
C65A C62A C63A 110.5(12) . . ?
C65A C62A C64A 112.6(12) . . ?
C62A C63A H63D 109.5 . . ?
C62A C63A H63E 109.5 . . ?
C62A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62A C64A H64D 109.5 . . ?
C62A C64A H64E 109.5 . . ?
C62A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C62A C65A H65D 109.5 . . ?
C62A C65A H65E 109.5 . . ?
C62A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C66 O27 Cr3 133.04(16) . . ?
C66 O28 Cr2 135.91(16) . . ?
O27 C66 C67 116.6(3) . . ?
O27 C66 C67A 115.7(5) . . ?
O28 C66 O27 125.3(2) . . ?
O28 C66 C67 117.9(3) . . ?
O28 C66 C67A 118.4(5) . . ?
C66 C67 C70 106.4(5) . . ?
C68 C67 C66 110.4(5) . . ?
C68 C67 C70 109.3(6) . . ?
C69 C67 C66 109.6(5) . . ?
C69 C67 C68 111.2(6) . . ?
C69 C67 C70 109.8(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68A C67A C66 105.9(9) . . ?
C68A C67A C69A 111.7(12) . . ?
C68A C67A C70A 110.1(11) . . ?
C69A C67A C66 108.9(8) . . ?
C70A C67A C66 108.5(9) . . ?
C70A C67A C69A 111.6(12) . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67A C69A H69D 109.5 . . ?
C67A C69A H69E 109.5 . . ?
C67A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67A C70A H70D 109.5 . . ?
C67A C70A H70E 109.5 . . ?
C67A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C71 O29 Cr2 135.33(15) . . ?
C71 O30 Cr1 132.51(15) . . ?
O29 C71 C72 113.7(4) . . ?
O29 C71 C72A 118.1(5) . . ?
O30 C71 O29 125.9(2) . . ?
O30 C71 C72 120.3(4) . . ?
O30 C71 C72A 115.7(5) . . ?
C73 C72 C71 105.7(7) . . ?
C73 C72 C74 110.3(9) . . ?
C73 C72 C75 106.1(8) . . ?
C74 C72 C71 107.8(7) . . ?
C74 C72 C75 116.8(9) . . ?
C75 C72 C71 109.6(6) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C72A C73A 107.8(9) . . ?
C71 C72A C74A 112.9(8) . . ?
C71 C72A C75A 107.8(9) . . ?
C73A C72A C75A 111.4(12) . . ?
C74A C72A C73A 107.6(9) . . ?
C74A C72A C75A 109.4(10) . . ?
C72A C73A H73D 109.5 . . ?
C72A C73A H73E 109.5 . . ?
C72A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C72A C74A H74D 109.5 . . ?
C72A C74A H74E 109.5 . . ?
C72A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C72A C75A H75D 109.5 . . ?
C72A C75A H75E 109.5 . . ?
C72A C75A H75F 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C76 O31 Cr2 134.06(15) . . ?
C76 O32 Cr1 135.01(15) . . ?
O31 C76 C77 117.5(3) . . ?
O31 C76 C77A 114.8(7) . . ?
O32 C76 O31 125.6(2) . . ?
O32 C76 C77 116.6(3) . . ?
O32 C76 C77A 119.1(7) . . ?
C78 C77 C76 107.2(4) . . ?
C79 C77 C76 109.1(7) . . ?
C79 C77 C78 110.3(6) . . ?
C80 C77 C76 110.0(4) . . ?
C80 C77 C78 109.1(5) . . ?
C80 C77 C79 111.0(6) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78A C77A C76 102.1(11) . . ?
C78A C77A C79A 111.5(16) . . ?
C78A C77A C80A 110.7(13) . . ?
C79A C77A C76 112(2) . . ?
C79A C77A C80A 110.8(14) . . ?
C80A C77A C76 109.7(11) . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77A C79A H79D 109.5 . . ?
C77A C79A H79E 109.5 . . ?
C77A C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C77A C80A H80D 109.5 . . ?
C77A C80A H80E 109.5 . . ?
C77A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C81 N1 H1 124.8 . . ?
C81 N1 C83 110.4(2) . . ?
C83 N1 H1 124.8 . . ?
C81 N2 H2 124.0 . . ?
C81 N2 C82 112.1(2) . . ?
C82 N2 H2 124.0 . . ?
N1 C81 C85 128.0(2) . . ?
N2 C81 N1 104.9(2) . . ?
N2 C81 C85 127.0(2) . . ?
N2 C82 C84 121.9(3) . . ?
C83 C82 N2 105.5(3) . . ?
C83 C82 C84 132.6(3) . . ?
N1 C83 H83 126.5 . . ?
C82 C83 N1 107.1(3) . . ?
C82 C83 H83 126.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C81 C85 H85A 109.5 . . ?
C81 C85 H85B 109.5 . . ?
C81 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C81A N1A H1A 128.6 . . ?
C81A N1A C83A 102.7(12) . . ?
C83A N1A H1A 128.6 . . ?
C81A N2A H2A 126.9 . . ?
C81A N2A C82A 106.3(12) . . ?
C82A N2A H2A 126.9 . . ?
N1A C81A C85A 115.9(7) . . ?
N2A C81A N1A 115.7(10) . . ?
N2A C81A C85A 127.7(7) . . ?
N2A C82A C84A 117.5(18) . . ?
C83A C82A N2A 106.6(13) . . ?
C83A C82A C84A 135.5(19) . . ?
N1A C83A H83A 125.9 . . ?
C82A C83A N1A 108.1(14) . . ?
C82A C83A H83A 125.9 . . ?
C82A C84A H84D 109.5 . . ?
C82A C84A H84E 109.5 . . ?
C82A C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C81A C85A H85D 109.5 . . ?
C81A C85A H85E 109.5 . . ?
C81A C85A H85F 109.5 . . ?
H85D C85A H85E 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
C33A C32A C31 107.6(13) . . ?
C34A C32A C31 108.6(11) . . ?
C34A C32A C33A 111.3(13) . . ?
C34A C32A C35A 113.2(11) . . ?
C35A C32A C31 107.0(9) . . ?
C35A C32A C33A 108.9(11) . . ?
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 . . ?

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
Cr1 O2 C1 O1 -33.3(3) . . . . ?
Cr1 O2 C1 C2 144.43(16) . . . . ?
Cr1 O8 C16 O7 22.9(4) . . . . ?
Cr1 O8 C16 C17 -155.33(17) . . . . ?
Cr1 O30 C71 O29 10.5(4) . . . . ?
Cr1 O30 C71 C72 -172.6(5) . . . . ?
Cr1 O30 C71 C72A -163.2(6) . . . . ?
Cr1 O32 C76 O31 10.6(4) . . . . ?
Cr1 O32 C76 C77 -162.9(3) . . . . ?
Cr1 O32 C76 C77A -178.2(9) . . . . ?
Cr2 O26 C61 O25 -16.6(4) . . . . ?
Cr2 O26 C61 C62 161.1(3) . . . . ?
Cr2 O26 C61 C62A 161.7(7) . . . . ?
Cr2 O28 C66 O27 -11.1(5) . . . . ?
Cr2 O28 C66 C67 163.4(3) . . . . ?
Cr2 O28 C66 C67A 178.0(6) . . . . ?
Cr2 O29 C71 O30 2.6(4) . . . . ?
Cr2 O29 C71 C72 -174.4(5) . . . . ?
Cr2 O29 C71 C72A 176.1(6) . . . . ?
Cr2 O31 C76 O32 3.3(5) . . . . ?
Cr2 O31 C76 C77 176.7(4) . . . . ?
Cr2 O31 C76 C77A -168.3(8) . . . . ?
Cr3 O22 C51 O21 5.3(4) . . . . ?
Cr3 O22 C51 C52 -168.9(3) . . . . ?
Cr3 O22 C51 C52A 179.1(4) . . . . ?
Cr3 O24 C56 O23 -0.3(5) . . . . ?
Cr3 O24 C56 C57A 175.6(11) . . . . ?
Cr3 O24 C56 C57 177.0(2) . . . . ?
Cr3 O25 C61 O26 1.4(4) . . . . ?
Cr3 O25 C61 C62 -176.3(3) . . . . ?
Cr3 O25 C61 C62A -176.9(7) . . . . ?
Cr3 O27 C66 O28 -5.5(5) . . . . ?
Cr3 O27 C66 C67 179.9(3) . . . . ?
Cr3 O27 C66 C67A 165.5(6) . . . . ?
Cr4 O18 C41 O17 24.5(3) . . . . ?
Cr4 O18 C41 C42 -151.86(18) . . . . ?
Cr4 O20 C46 O19 -13.8(4) . . . . ?
Cr4 O20 C46 C47 165.4(4) . . . . ?
Cr4 O20 C46 C47A 163.1(5) . . . . ?
Cr4 O21 C51 O22 -9.1(4) . . . . ?
Cr4 O21 C51 C52 165.7(3) . . . . ?
Cr4 O21 C51 C52A 178.5(5) . . . . ?
Cr4 O23 C56 O24 1.7(5) . . . . ?
Cr4 O23 C56 C57A -174.3(10) . . . . ?
Cr4 O23 C56 C57 -175.5(2) . . . . ?
Cr5 O14 C31 O13 -0.1(4) . . . . ?
Cr5 O14 C31 C32 -180.0(5) . . . . ?
Cr5 O14 C31 C32A -175.7(7) . . . . ?
Cr5 O16 C36 O15 -10.3(4) . . . . ?
Cr5 O16 C36 C37 169.33(18) . . . . ?
Cr5 O17 C41 O18 -17.2(3) . . . . ?
Cr5 O17 C41 C42 159.20(17) . . . . ?
Cr5 O19 C46 O20 21.4(4) . . . . ?
Cr5 O19 C46 C47 -157.8(3) . . . . ?
Cr5 O19 C46 C47A -155.1(6) . . . . ?
Cr6 O10 C21 O9 10.7(4) . . . . ?
Cr6 O10 C21 C22A -159.9(12) . . . . ?
Cr6 O10 C21 C22 -173.25(18) . . . . ?
Cr6 O12 C26 O11 12.6(4) . . . . ?
Cr6 O12 C26 C27 -166.12(17) . . . . ?
Cr6 O13 C31 O14 -15.2(3) . . . . ?
Cr6 O13 C31 C32 164.7(5) . . . . ?
Cr6 O13 C31 C32A 160.1(8) . . . . ?
Cr6 O15 C36 O16 -11.8(4) . . . . ?
Cr6 O15 C36 C37 168.55(18) . . . . ?
Cr7 O4 C6 O3 8.5(4) . . . . ?
Cr7 O4 C6 C7 -171.5(3) . . . . ?
Cr7 O4 C6 C7A -158.9(9) . . . . ?
Cr7 O6 C11 O5 -9.0(4) . . . . ?
Cr7 O6 C11 C12 172.1(2) . . . . ?
Cr7 O6 C11 C12A 171.0(9) . . . . ?
Cr7 O9 C21 O10 24.9(3) . . . . ?
Cr7 O9 C21 C22A -164.5(12) . . . . ?
Cr7 O9 C21 C22 -151.17(19) . . . . ?
Cr7 O11 C26 O12 24.5(4) . . . . ?
Cr7 O11 C26 C27 -156.88(18) . . . . ?
Cr8 O1 C1 O2 37.1(3) . . . . ?
Cr8 O1 C1 C2 -140.56(16) . . . . ?
Cr8 O3 C6 O4 -35.7(3) . . . . ?
Cr8 O3 C6 C7 144.3(3) . . . . ?
Cr8 O3 C6 C7A 132.5(8) . . . . ?
Cr8 O5 C11 O6 -22.3(4) . . . . ?
Cr8 O5 C11 C12 156.6(2) . . . . ?
Cr8 O5 C11 C12A 157.8(10) . . . . ?
Cr8 O7 C16 O8 -17.8(3) . . . . ?
Cr8 O7 C16 C17 160.43(16) . . . . ?
F2 Cr2 F1 Cr1 -138.96(7) . . . . ?
F6 Cr7 F7 Cr8 136.47(7) . . . . ?
O1 C1 C2 C3 94.4(3) . . . . ?
O1 C1 C2 C4 -147.4(3) . . . . ?
O1 C1 C2 C5 -23.4(3) . . . . ?
O2 C1 C2 C3 -83.5(3) . . . . ?
O2 C1 C2 C4 34.8(3) . . . . ?
O2 C1 C2 C5 158.7(3) . . . . ?
O3 C6 C7 C8 5.0(6) . . . . ?
O3 C6 C7 C9 -118.0(5) . . . . ?
O3 C6 C7 C10 125.3(4) . . . . ?
O3 C6 C7A C8A -52.9(16) . . . . ?
O3 C6 C7A C9A -177.3(14) . . . . ?
O3 C6 C7A C10A 65.9(15) . . . . ?
O4 Cr7 F7 Cr8 45.34(8) . . . . ?
O4 C6 C7 C8 -175.0(5) . . . . ?
O4 C6 C7 C9 62.0(6) . . . . ?
O4 C6 C7 C10 -54.7(5) . . . . ?
O4 C6 C7A C8A 116.1(13) . . . . ?
O4 C6 C7A C9A -8.3(18) . . . . ?
O4 C6 C7A C10A -125.1(13) . . . . ?
O5 C11 C12 C13 12.0(5) . . . . ?
O5 C11 C12 C14 -106.2(5) . . . . ?
O5 C11 C12 C15 132.2(5) . . . . ?
O5 C11 C12A C13A -43.5(18) . . . . ?
O5 C11 C12A C14A -164.7(14) . . . . ?
O5 C11 C12A C15A 73.2(17) . . . . ?
O6 Cr7 F7 Cr8 -46.74(8) . . . . ?
O6 C11 C12 C13 -169.0(4) . . . . ?
O6 C11 C12 C14 72.8(5) . . . . ?
O6 C11 C12 C15 -48.9(6) . . . . ?
O6 C11 C12A C13A 136.6(14) . . . . ?
O6 C11 C12A C14A 15.4(18) . . . . ?
O6 C11 C12A C15A -106.8(15) . . . . ?
O7 C16 C17 C18 29.9(3) . . . . ?
O7 C16 C17 C19 152.5(3) . . . . ?
O7 C16 C17 C20 -87.0(3) . . . . ?
O8 C16 C17 C18 -151.7(2) . . . . ?
O8 C16 C17 C19 -29.2(3) . . . . ?
O8 C16 C17 C20 91.4(3) . . . . ?
O9 Cr7 F7 Cr8 -134.31(8) . . . . ?
O9 C21 C22A C23A -91.7(19) . . . . ?
O9 C21 C22A C24A 149.5(18) . . . . ?
O9 C21 C22A C25A 27(2) . . . . ?
O9 C21 C22 C23 -166.3(3) . . . . ?
O9 C21 C22 C24 73.5(3) . . . . ?
O9 C21 C22 C25 -44.7(4) . . . . ?
O10 C21 C22A C23A 79.7(18) . . . . ?
O10 C21 C22A C24A -39(2) . . . . ?
O10 C21 C22A C25A -161.9(15) . . . . ?
O10 C21 C22 C23 17.3(4) . . . . ?
O10 C21 C22 C24 -102.8(3) . . . . ?
O10 C21 C22 C25 139.0(4) . . . . ?
O11 C26 C27 C28 -120.1(3) . . . . ?
O11 C26 C27 C29 1.7(4) . . . . ?
O11 C26 C27 C30 122.0(3) . . . . ?
O12 C26 C27 C28 58.6(3) . . . . ?
O12 C26 C27 C29 -179.5(2) . . . . ?
O12 C26 C27 C30 -59.2(3) . . . . ?
O13 C31 C32 C33 154.6(9) . . . . ?
O13 C31 C32 C34 31.9(9) . . . . ?
O13 C31 C32 C35 -86.2(10) . . . . ?
O13 C31 C32A C33A 137.3(10) . . . . ?
O13 C31 C32A C34A 16.7(14) . . . . ?
O13 C31 C32A C35A -105.9(11) . . . . ?
O14 C31 C32 C33 -25.4(11) . . . . ?
O14 C31 C32 C34 -148.2(7) . . . . ?
O14 C31 C32 C35 93.7(10) . . . . ?
O14 C31 C32A C33A -46.9(14) . . . . ?
O14 C31 C32A C34A -167.4(13) . . . . ?
O14 C31 C32A C35A 70.0(13) . . . . ?
O15 C36 C37 C38 -56.9(3) . . . . ?
O15 C36 C37 C39 59.9(3) . . . . ?
O15 C36 C37 C40 -176.9(3) . . . . ?
O16 C36 C37 C38 123.4(3) . . . . ?
O16 C36 C37 C39 -119.8(3) . . . . ?
O16 C36 C37 C40 3.4(4) . . . . ?
O17 C41 C42 C43 32.5(3) . . . . ?
O17 C41 C42 C44 154.9(3) . . . . ?
O17 C41 C42 C45 -86.4(3) . . . . ?
O18 C41 C42 C43 -150.9(2) . . . . ?
O18 C41 C42 C44 -28.4(3) . . . . ?
O18 C41 C42 C45 90.3(3) . . . . ?
O19 C46 C47 C48 73.7(6) . . . . ?
O19 C46 C47 C49 -166.3(5) . . . . ?
O19 C46 C47 C50 -42.3(7) . . . . ?
O19 C46 C47A C48A 112.6(7) . . . . ?
O19 C46 C47A C49A -130.3(7) . . . . ?
O19 C46 C47A C50A -6.8(11) . . . . ?
O20 C46 C47 C48 -105.5(5) . . . . ?
O20 C46 C47 C49 14.5(7) . . . . ?
O20 C46 C47 C50 138.5(5) . . . . ?
O20 C46 C47A C48A -64.3(9) . . . . ?
O20 C46 C47A C49A 52.8(10) . . . . ?
O20 C46 C47A C50A 176.3(7) . . . . ?
O21 C51 C52 C53 -71.6(5) . . . . ?
O21 C51 C52 C54 167.3(5) . . . . ?
O21 C51 C52 C55 45.6(6) . . . . ?
O21 C51 C52A C53A -114.9(8) . . . . ?
O21 C51 C52A C54A 124.8(8) . . . . ?
O21 C51 C52A C55A 5.2(12) . . . . ?
O22 C51 C52 C53 103.3(4) . . . . ?
O22 C51 C52 C54 -17.8(6) . . . . ?
O22 C51 C52 C55 -139.5(5) . . . . ?
O22 C51 C52A C53A 71.5(9) . . . . ?
O22 C51 C52A C54A -48.7(9) . . . . ?
O22 C51 C52A C55A -168.4(9) . . . . ?
O23 C56 C57A C58A 159.7(16) . . . . ?
O23 C56 C57A C59A -81.8(17) . . . . ?
O23 C56 C57A C60A 37.7(19) . . . . ?
O23 C56 C57 C58 101.5(4) . . . . ?
O23 C56 C57 C59 -139.5(3) . . . . ?
O23 C56 C57 C60 -18.5(5) . . . . ?
O24 C56 C57A C58A -17(2) . . . . ?
O24 C56 C57A C59A 101.9(16) . . . . ?
O24 C56 C57A C60A -138.6(16) . . . . ?
O24 C56 C57 C58 -76.0(4) . . . . ?
O24 C56 C57 C59 43.1(4) . . . . ?
O24 C56 C57 C60 164.0(4) . . . . ?
O25 C61 C62 C63 0.5(8) . . . . ?
O25 C61 C62 C64 121.9(6) . . . . ?
O25 C61 C62 C65 -118.7(6) . . . . ?
O25 C61 C62A C63A -53.5(13) . . . . ?
O25 C61 C62A C64A 62.2(13) . . . . ?
O25 C61 C62A C65A -175.1(11) . . . . ?
O26 Cr2 F1 Cr1 130.51(8) . . . . ?
O26 C61 C62 C63 -177.3(6) . . . . ?
O26 C61 C62 C64 -55.9(7) . . . . ?
O26 C61 C62 C65 63.5(7) . . . . ?
O26 C61 C62A C63A 128.1(11) . . . . ?
O26 C61 C62A C64A -116.3(11) . . . . ?
O26 C61 C62A C65A 6.4(15) . . . . ?
O27 C66 C67 C68 -161.7(5) . . . . ?
O27 C66 C67 C69 -38.8(7) . . . . ?
O27 C66 C67 C70 79.8(6) . . . . ?
O27 C66 C67A C68A 146.8(9) . . . . ?
O27 C66 C67A C69A -92.9(10) . . . . ?
O27 C66 C67A C70A 28.7(12) . . . . ?
O28 C66 C67 C68 23.4(7) . . . . ?
O28 C66 C67 C69 146.2(6) . . . . ?
O28 C66 C67 C70 -95.1(5) . . . . ?
O28 C66 C67A C68A -41.5(12) . . . . ?
O28 C66 C67A C69A 78.8(11) . . . . ?
O28 C66 C67A C70A -159.6(9) . . . . ?
O29 Cr2 F1 Cr1 -49.07(9) . . . . ?
O29 C71 C72 C73 -56.8(9) . . . . ?
O29 C71 C72 C74 61.2(8) . . . . ?
O29 C71 C72 C75 -170.7(6) . . . . ?
O29 C71 C72A C73A -105.0(9) . . . . ?
O29 C71 C72A C74A 13.7(11) . . . . ?
O29 C71 C72A C75A 134.7(9) . . . . ?
O30 C71 C72 C73 126.0(7) . . . . ?
O30 C71 C72 C74 -116.0(7) . . . . ?
O30 C71 C72 C75 12.1(10) . . . . ?
O30 C71 C72A C73A 69.2(9) . . . . ?
O30 C71 C72A C74A -172.1(7) . . . . ?
O30 C71 C72A C75A -51.1(10) . . . . ?
O31 Cr2 F1 Cr1 43.33(10) . . . . ?
O31 C76 C77 C78 -86.2(6) . . . . ?
O31 C76 C77 C79 33.3(8) . . . . ?
O31 C76 C77 C80 155.2(6) . . . . ?
O31 C76 C77A C78A -115.3(13) . . . . ?
O31 C76 C77A C79A 4.0(18) . . . . ?
O31 C76 C77A C80A 127.3(13) . . . . ?
O32 C76 C77 C78 87.9(5) . . . . ?
O32 C76 C77 C79 -152.6(6) . . . . ?
O32 C76 C77 C80 -30.7(6) . . . . ?
O32 C76 C77A C78A 72.5(13) . . . . ?
O32 C76 C77A C79A -168.2(15) . . . . ?
O32 C76 C77A C80A -44.9(15) . . . . ?
N2 C82 C83 N1 0.9(5) . . . . ?
C81 N1 C83 C82 -1.3(4) . . . . ?
C81 N2 C82 C83 -0.2(5) . . . . ?
C81 N2 C82 C84 179.4(4) . . . . ?
C82 N2 C81 N1 -0.6(4) . . . . ?
C82 N2 C81 C85 -178.5(3) . . . . ?
C83 N1 C81 N2 1.1(3) . . . . ?
C83 N1 C81 C85 179.0(3) . . . . ?
C84 C82 C83 N1 -178.7(5) . . . . ?
N2A C82A C83A N1A 6(4) . . . . ?
C81A N1A C83A C82A -3(3) . . . . ?
C81A N2A C82A C83A -8(3) . . . . ?
C81A N2A C82A C84A 179(3) . . . . ?
C82A N2A C81A N1A 7(2) . . . . ?
C82A N2A C81A C85A 176.6(16) . . . . ?
C83A N1A C81A N2A -3(2) . . . . ?
C83A N1A C81A C85A -173.9(13) . . . . ?
C84A C82A C83A N1A 178(4) . . . . ?

_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 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.551
_vrf_PLAT601_s5251l              
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        140 Ang**3
RESPONSE: 
The structure does contain solvent accessible voids. No appreciable electron 
density could be found in these voids; the voids are empty.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s5330r_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2214201'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
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'

_cell_length_a                   36.4236(5)
_cell_length_b                   36.4236(5)
_cell_length_c                   19.1203(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21968.0(7)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    14423
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.5790
_cell_measurement_theta_min      2.6870
_shelx_estimated_absorpt_T_max   0.503
_shelx_estimated_absorpt_T_min   0.218
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_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_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20401
_reflns_number_total             37098
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.994
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_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_R_factor_all          0.2110
_refine_ls_R_factor_gt           0.1326
_refine_ls_restrained_S_all      1.045
_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
_refine_special_details          
;
 Refined as a 2-component twin.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_platon_squeeze_details          ?
_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.
;
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 ' '

_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_
_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

_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)
;
_vrf_PLAT341_s5330r_twin1_hklf4  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02 Ang.  
RESPONSE: There is a large amount of noise in the residual electron density 
map around the disordered pivalate moieties. This results in a low average 
precision for all C-C bonds. However, the validity of the model is not 
impinged by this low precision.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rrepw534
_database_code_depnum_ccdc_archive 'CCDC 2214203'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90 H162 Cr9 F12 O36 Zn1, C4 H8 O, 1(C13 H26 N)'
_chemical_formula_sum            'C107 H196 Cr9 F12 N O37 Zn'
_chemical_formula_weight         2850.01
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   35.7225(7)
_cell_length_b                   17.1341(3)
_cell_length_c                   23.7329(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14526.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40137
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.2090
_cell_measurement_theta_min      1.5700
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             5980
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            186600
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.933
_diffrn_reflns_theta_min         1.573
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  -5.00   1.00    4.00    --   -7.60 -76.00  60.00   65
  2  ω    -79.00  29.00   1.00    4.00    --   -7.60 -76.00-180.00  108
  3  ω    -40.00  34.00   1.00    4.00    --   -7.60  57.00 -30.00   74
  4  ω    -87.00  81.00   1.00    4.00    --   -7.60   0.00-120.00  168
;
_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      -0.0053049000
_diffrn_orient_matrix_UB_12      0.0194208000
_diffrn_orient_matrix_UB_13      -0.0251807000
_diffrn_orient_matrix_UB_21      -0.0076541000
_diffrn_orient_matrix_UB_22      0.0309683000
_diffrn_orient_matrix_UB_23      0.0161390000
_diffrn_orient_matrix_UB_31      0.0175286000
_diffrn_orient_matrix_UB_32      0.0193834000
_diffrn_orient_matrix_UB_33      -0.0005808000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.784
_reflns_number_gt                28980
_reflns_number_total             38000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.027(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2088
_refine_ls_number_reflns         38000
_refine_ls_number_restraints     10781
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+7.5488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97315
 0.02685
2. Shared sites
{Cr6, Zn6}
{Cr7, Zn7}
3. Restrained distances
 C3S-C2S
 1.5 with sigma of 0.02
 C3S-C2S = C3S-C4S = C1S-C2S
 1.5 with sigma of 0.02
 O1S-C4S = O1S-C1S
 1.35 with sigma of 0.02
 N2-C116 \\sim N2-C110 \\sim N2-C104 \\sim N1-C97 \\sim N1-C103 \\sim N1-C91
 with sigma of 0.02
 C98-C97 \\sim C97-C102 \\sim C101-C102 \\sim C100-C101 \\sim C99-C100 \\sim
C99-C98 \\sim C110-C115 ~
 C114-C115 \\sim C114-C113 \\sim C112-C113 \\sim C111-C112 \\sim C110-C111
\\sim C109-C104 \\sim C109-
 C108 \\sim C107-C108 \\sim C106-C107 \\sim C105-C106 \\sim C104-C105 \\sim
C96-C91 \\sim C92-C91 \\sim C93-
 C92 \\sim C94-C93 \\sim C95-C94 \\sim C96-C95
 with sigma of 0.02
 C97-C91 \\sim C91-C103 \\sim C97-C103 \\sim C104-C116 \\sim C110-C116 \\sim
C110-C104
 with sigma of 0.02
 N1-C92 \\sim N1-C96 \\sim N1-C102 \\sim N1-C98 \\sim N2-C105 \\sim N2-C109
\\sim N2-C111 \\sim N2-C115
 with sigma of 0.02
 C9-C7 \\sim C9A-C7 \\sim C8-C7 \\sim C8A-C7 \\sim C7-C10 \\sim C7-C10A
 with sigma of 0.02
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
N1 \\sim C91 \\sim C97 \\sim C103 \\sim C92 \\sim C96 \\sim C98 \\sim C102
\\sim C93 \\sim C95 \\sim C99 \\sim C101 \\sim C94 \\sim C100 \\sim N2 \\sim
C104 \\sim C110 \\sim C116 \\sim C105 \\sim C109 \\sim C111 \\sim C115 \\sim
C106 \\sim C108 \\sim C112 \\sim C114 \\sim C107 \\sim C113 \\sim N2A \\sim
C117 \\sim C1F \\sim C1L \\sim C1A \\sim C1E \\sim C1G \\sim C1K \\sim C1B
\\sim C1D \\sim C1H \\sim C1J \\sim C1C \\sim C1I: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
C8 \\sim C9 \\sim C10 \\sim C75A \\sim C27 \\sim C28 \\sim C29 \\sim C70A \\sim
C30 \\sim C85A \\sim C42A \\sim C43A \\sim C44A \\sim C45A \\sim C47 \\sim C9A
\\sim C48 \\sim C73A \\sim C49 \\sim C83A \\sim C50 \\sim C67 \\sim C68 \\sim
C69 \\sim C70 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C72 \\sim C73 \\sim
C69A \\sim C74 \\sim C72A \\sim C75 \\sim C74A \\sim C82 \\sim C82A \\sim C83
\\sim C84A \\sim C84 \\sim C85 \\sim Cr6 \\sim C42 \\sim C43 \\sim C44 \\sim
C45 \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C62A \\sim C63A \\sim
C64A \\sim C65A \\sim Zn6 \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C8A
\\sim C67A \\sim C10A \\sim C68A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
Uanis(Cr6) = Uanis(Zn6)
Uanis(Cr7) = Uanis(Zn7)
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
 N1, C91, C97, C103, C92, C96, C98, C102, C93, C95, C99, C101, C94, C100, N2A,
 C117, C1F, C1L, C1A, C1E, C1G, C1K, C1B, C1D, C1H, C1J, C1C, C1I, N2, C104,
 C110, C116, C105, C109, C111, C115, C106, C108, C112, C114, C107, C113
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C8, C9, C10, C75A, C27, C28, C29, C70A, C30, C85A, C42A, C43A, C44A, C45A,
 C47, C9A, C48, C73A, C49, C83A, C50, C67, C68, C69, C70, C62, C63, C64, C65,
 C72, C73, C69A, C74, C72A, C75, C74A, C82, C82A, C83, C84A, C84, C85, Cr6, C42,
  C43, C44, C45, C27A, C28A, C29A, C30A, C62A, C63A, C64A, C65A, Zn6, C47A,
 C48A, C49A, C50A, C8A, C67A, C10A, C68A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
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
{O7, O8, C21, C22, C23, C24, C25}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19, O20, C46, C47, C48, C49, C50}
{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
{O13, O14, C26, C27, C28, C29, C30}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9, O10, C16, C17, C18, C19, C20}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31, O32, C76, C77, C78, C79, C80}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11, O12, C31, C32, C33, C34, C35}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C82A, C83A, C84A, C85A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15, O16, C41, C42A, C43A, C44A, C45A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25, O26, C66, C67, C68, C69, C70}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17, O18, C36, C37, C38, C39, C40}
{N2, C104, C105, C106, C107, C108, C109, C110, C111, C112, C113, C114, C115,
C116} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N2A, C117, C1A, C1B, C1C, C1D, C1E, C1F, C1G, C1H, C1I, C1J, C1K, C1L}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21, O22, C56, C57, C58, C59, C60}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C47A, C48A, C49A, C50A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23, O24, C51, C52, C53, C54, C55}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C42, C43, C44, C45}
{O1S, C1S, C2S, C3S, C4S} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1T, C1T, C2T, C3T, C4T}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C62A, C63A, C64A, C65A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29, O30, C71, C72, C73, C74, C75}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C72A, C73A, C74A, C75A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O33, O34, C81, C82, C83, C84, C85}
{N2, C104, C105, C106, C107, C108, C109, C110, C111, C112, C113, C114, C115,
C116} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N1, C91, C92, C93, C94, C95, C96, C97, C98, C99, C100, C101, C102, C103}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O35, O36, C86, C87, C88, C89, C90}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27, O28, C61, C62, C63, C64, C65}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C27A, C28A, C29A, C30A}
7. Others
 1*[Sof(C27)+Sof(C28)+Sof(H28A)+Sof(H28B)+Sof(H28C)+Sof(C29)+Sof(H29A)+
 Sof(H29B)+Sof(H29C)+Sof(C30)+Sof(H30A)+Sof(H30B)+Sof(H30C)+Sof(C42A)+Sof(C43A)+
 Sof(H43A)+Sof(H43B)+Sof(H43C)+Sof(C44A)+Sof(H44A)+Sof(H44B)+Sof(H44C)+
 Sof(C45A)+Sof(H45A)+Sof(H45B)+Sof(H45C)+Sof(C47)+Sof(C48)+Sof(H48A)+Sof(H48B)+
 Sof(H48C)+Sof(C49)+Sof(H49A)+Sof(H49B)+Sof(H49C)+Sof(C50)+Sof(H50A)+Sof(H50B)+
 Sof(H50C)+Sof(C67)+Sof(C68)+Sof(H68A)+Sof(H68B)+Sof(H68C)+Sof(C69)+Sof(H69A)+
 Sof(H69B)+Sof(H69C)+Sof(C70)+Sof(H70A)+Sof(H70B)+Sof(H70C)+Sof(C62)+Sof(C63)+
 Sof(H63A)+Sof(H63B)+Sof(H63C)+Sof(C64)+Sof(H64A)+Sof(H64B)+Sof(H64C)+Sof(C65)+
 Sof(H65A)+Sof(H65B)+Sof(H65C)+Sof(C72)+Sof(C73)+Sof(H73A)+Sof(H73B)+Sof(H73C)+
 Sof(C74)+Sof(H74A)+Sof(H74B)+Sof(H74C)+Sof(C75)+Sof(H75A)+Sof(H75B)+Sof(H75C)+
 Sof(C82)+Sof(C83)+Sof(H83A)+Sof(H83B)+Sof(H83C)+Sof(C84)+Sof(H84A)+Sof(H84B)+
 Sof(H84C)+Sof(C85)+Sof(H85A)+Sof(H85B)+Sof(H85C)+Sof(Cr6)+Sof(C42)+Sof(C43)+
 Sof(H43D)+Sof(H43E)+Sof(H43F)+Sof(C44)+Sof(H44D)+Sof(H44E)+Sof(H44F)+Sof(C45)+
 Sof(H45D)+Sof(H45E)+Sof(H45F)+Sof(C27A)+Sof(C28A)+Sof(H28D)+Sof(H28E)+
 Sof(H28F)+Sof(C29A)+Sof(H29D)+Sof(H29E)+Sof(H29F)+Sof(C30A)+Sof(H30D)+
 Sof(H30E)+Sof(H30F)+Sof(C62A)+Sof(C63A)+Sof(H63D)+Sof(H63E)+Sof(H63F)+
 Sof(C64A)+Sof(H64D)+Sof(H64E)+Sof(H64F)+Sof(C65A)+Sof(H65D)+Sof(H65E)+
 Sof(H65F)+Sof(Zn6)+Sof(C47A)+Sof(C48A)+Sof(H48D)+Sof(H48E)+Sof(H48F)+Sof(C49A)+
 Sof(H49D)+Sof(H49E)+Sof(H49F)+Sof(C50A)+Sof(H50D)+Sof(H50E)+Sof(H50F)+
 Sof(C67A)+Sof(C68A)+Sof(H68D)+Sof(H68E)+Sof(H68F)+Sof(C69A)+Sof(H69D)+
 Sof(H69E)+Sof(H69F)+Sof(C70A)+Sof(H70D)+Sof(H70E)+Sof(H70F)+Sof(C72A)+
 Sof(C73A)+Sof(H73D)+Sof(H73E)+Sof(H73F)+Sof(C74A)+Sof(H74D)+Sof(H74E)+
 Sof(H74F)+Sof(C75A)+Sof(H75D)+Sof(H75E)+Sof(H75F)+Sof(C82A)+Sof(C83A)+
 Sof(H83D)+Sof(H83E)+Sof(H83F)+Sof(C84A)+Sof(H84D)+Sof(H84E)+Sof(H84F)+
 Sof(C85A)+Sof(H85D)+Sof(H85E)+Sof(H85F)]+1*[Sof(Zn7)+Sof(Cr7)]=1 with esd of 0
 1*[Sof(N2)+Sof(H2)+Sof(C104)+Sof(H104)+Sof(C105)+Sof(H10G)+Sof(H10H)+
 Sof(C106)+Sof(H10I)+Sof(H10J)+Sof(C107)+Sof(H10K)+Sof(H10L)+Sof(C108)+
 Sof(H10M)+Sof(H10N)+Sof(C109)+Sof(H10O)+Sof(H10P)+Sof(C110)+Sof(H110)+
 Sof(C111)+Sof(H11A)+Sof(H11B)+Sof(C112)+Sof(H11C)+Sof(H11D)+Sof(C113)+
 Sof(H11E)+Sof(H11F)+Sof(C114)+Sof(H11G)+Sof(H11H)+Sof(C115)+Sof(H11I)+
 Sof(H11J)+Sof(C116)+Sof(H11K)+Sof(H11L)+Sof(H11M)]+1*[Sof(N1)+Sof(H1)+Sof(C91)+
 Sof(H91)+Sof(C92)+Sof(H92A)+Sof(H92B)+Sof(C93)+Sof(H93A)+Sof(H93B)+Sof(C94)+
 Sof(H94A)+Sof(H94B)+Sof(C95)+Sof(H95A)+Sof(H95B)+Sof(C96)+Sof(H96A)+Sof(H96B)+
 Sof(C97)+Sof(H97)+Sof(C98)+Sof(H98A)+Sof(H98B)+Sof(C99)+Sof(H99A)+Sof(H99B)+
 Sof(C100)+Sof(H10Q)+Sof(H10R)+Sof(C101)+Sof(H10S)+Sof(H10T)+Sof(C102)+
 Sof(H10U)+Sof(H10V)+Sof(C103)+Sof(H10W)+Sof(H10X)+Sof(H10Y)]+1*[Sof(N2A)+
 Sof(H2A)+Sof(C117)+Sof(H117)+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(C1E)+
 Sof(H1EA)+Sof(H1EB)+Sof(C1F)+Sof(H1F)+Sof(C1G)+Sof(H1GA)+Sof(H1GB)+Sof(C1H)+
 Sof(H1HA)+Sof(H1HB)+Sof(C1I)+Sof(H1IA)+Sof(H1IB)+Sof(C1J)+Sof(H1JA)+Sof(H1JB)+
 Sof(C1K)+Sof(H1KA)+Sof(H1KB)+Sof(C1L)+Sof(H1LA)+Sof(H1LB)+Sof(H1LC)]=1 with
 esd of 0
 Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C42A)=Sof(C43A)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45A)=
 Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C62)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(Zn6)=Sof(C47A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49A)=Sof(H49D)=
 Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C67A)=
 Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=
 Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C72A)=Sof(C73A)=
 Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=
 Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(C82A)=Sof(C83A)=Sof(H83D)=
 Sof(H83E)=Sof(H83F)=Sof(C84A)=Sof(H84D)=Sof(H84E)=Sof(H84F)=Sof(C85A)=
 Sof(H85D)=Sof(H85E)=Sof(H85F)=1-FVAR(1)
 Sof(C47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C67)=Sof(C68)=Sof(H68A)=
 Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=
 Sof(H70B)=Sof(H70C)=Sof(C72)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=
 Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C82)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(Cr6)=Sof(C42)=Sof(C43)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=Sof(C44)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C45)=Sof(H45D)=
 Sof(H45E)=Sof(H45F)=Sof(C27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C62A)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64A)=
 Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=FVAR(1)
 Sof(Zn7)=1-FVAR(2)
 Sof(Cr7)=FVAR(2)
 Sof(O1T)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(C3T)=
 Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=1-FVAR(3)
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=FVAR(3)
 Sof(N2)=Sof(H2)=Sof(C104)=Sof(H104)=Sof(C105)=Sof(H10G)=Sof(H10H)=Sof(C106)=
 Sof(H10I)=Sof(H10J)=Sof(C107)=Sof(H10K)=Sof(H10L)=Sof(C108)=Sof(H10M)=
 Sof(H10N)=Sof(C109)=Sof(H10O)=Sof(H10P)=Sof(C110)=Sof(H110)=Sof(C111)=
 Sof(H11A)=Sof(H11B)=Sof(C112)=Sof(H11C)=Sof(H11D)=Sof(C113)=Sof(H11E)=
 Sof(H11F)=Sof(C114)=Sof(H11G)=Sof(H11H)=Sof(C115)=Sof(H11I)=Sof(H11J)=
 Sof(C116)=Sof(H11K)=Sof(H11L)=Sof(H11M)=FVAR(4)
 Sof(N1)=Sof(H1)=Sof(C91)=Sof(H91)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C93)=
 Sof(H93A)=Sof(H93B)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(C95)=Sof(H95A)=Sof(H95B)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97)=Sof(C98)=Sof(H98A)=Sof(H98B)=
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C100)=Sof(H10Q)=Sof(H10R)=Sof(C101)=Sof(H10S)=
 Sof(H10T)=Sof(C102)=Sof(H10U)=Sof(H10V)=Sof(C103)=Sof(H10W)=Sof(H10X)=
 Sof(H10Y)=FVAR(5)
 Sof(N2A)=Sof(H2A)=Sof(C117)=Sof(H117)=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(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=
 Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C1J)=Sof(H1JA)=
 Sof(H1JB)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=
 FVAR(6)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(7)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(7)
8.a Ternary CH refined with riding coordinates:
 N2(H2), C104(H104), C110(H110), N1(H1), C91(H91), C97(H97), N2A(H2A),
 C117(H117), C1F(H1F)
8.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C105(H10G,
 H10H), C106(H10I,H10J), C107(H10K,H10L), C108(H10M,H10N), C109(H10O,H10P),
 C111(H11A,H11B), C112(H11C,H11D), C113(H11E,H11F), C114(H11G,H11H), C115(H11I,
 H11J), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
 C96(H96A,H96B), C98(H98A,H98B), C99(H99A,H99B), C100(H10Q,H10R), C101(H10S,
 H10T), C102(H10U,H10V), C1T(H1TA,H1TB), C2T(H2TA,H2TB), C3T(H3TA,H3TB),
 C4T(H4TA,H4TB), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB),
  C1E(H1EA,H1EB), C1G(H1GA,H1GB), C1H(H1HA,H1HB), C1I(H1IA,H1IB), C1J(H1JA,
 H1JB), C1K(H1KA,H1KB)
8.c Me refined with riding coordinates:
 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), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C43A(H43A,H43B,H43C), C44A(H44A,H44B,
 H44C), C45A(H45A,H45B,H45C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C),
 C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C88(H88A,H88B,
 H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C43(H43D,H43E,H43F), C44(H44D,
 H44E,H44F), C45(H45D,H45E,H45F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C30A(H30D,H30E,H30F), C63A(H63D,H63E,H63F), C64A(H64D,H64E,H64F), C65A(H65D,
 H65E,H65F), C48A(H48D,H48E,H48F), C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F),
 C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C70A(H70D,H70E,H70F), C73A(H73D,
 H73E,H73F), C74A(H74D,H74E,H74F), C75A(H75D,H75E,H75F), C83A(H83D,H83E,H83F),
 C84A(H84D,H84E,H84F), C85A(H85D,H85E,H85F), C116(H11K,H11L,H11M), C103(H10W,
 H10X,H10Y), C1L(H1LA,H1LB,H1LC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC),
 C10A(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn7 Zn 0.54898(2) 0.26872(3) 0.46230(3) 0.02409(15) Uani 0.354(3) 1 d . U P B .
Cr1 Cr 0.61488(2) 0.77022(4) 0.50793(3) 0.02119(15) Uani 1 1 d . U . . .
Cr2 Cr 0.69110(2) 0.72656(4) 0.54562(3) 0.02233(15) Uani 1 1 d . U . . .
Cr3 Cr 0.76232(2) 0.60329(4) 0.57322(4) 0.02752(16) Uani 1 1 d . U . . .
Cr4 Cr 0.77032(2) 0.40624(4) 0.57325(4) 0.0394(2) Uani 1 1 d . U . . .
Cr5 Cr 0.71715(2) 0.25363(4) 0.52941(4) 0.03212(19) Uani 1 1 d . U . . .
Cr7 Cr 0.54898(2) 0.26872(3) 0.46230(3) 0.02409(15) Uani 0.646(3) 1 d . U P B .
Cr8 Cr 0.47701(2) 0.39560(4) 0.44930(4) 0.02967(18) Uani 1 1 d . U . . .
Cr9 Cr 0.47297(2) 0.58950(4) 0.42708(3) 0.02597(16) Uani 1 1 d . U . . .
Cr10 Cr 0.52624(2) 0.74254(4) 0.46664(3) 0.02473(15) Uani 1 1 d . U . . .
F1 F 0.66421(7) 0.81573(13) 0.51625(12) 0.0275(6) Uani 1 1 d . U . . .
F2 F 0.64617(7) 0.67810(13) 0.51553(11) 0.0251(5) Uani 1 1 d . U . . .
F3 F 0.70999(6) 0.62952(13) 0.57262(12) 0.0269(5) Uani 1 1 d . U . . .
F4 F 0.75013(7) 0.50225(13) 0.54394(13) 0.0304(6) Uani 1 1 d . U . . .
F5 F 0.72316(7) 0.35547(14) 0.56398(13) 0.0352(7) Uani 1 1 d . U . . .
F6 F 0.67309(7) 0.28849(15) 0.49371(15) 0.0407(7) Uani 1 1 d . U . . .
F7 F 0.59487(8) 0.32064(15) 0.48933(14) 0.0402(7) Uani 1 1 d . U . . .
F8 F 0.52853(7) 0.37007(14) 0.43986(12) 0.0295(6) Uani 1 1 d . U . . .
F9 F 0.49119(6) 0.50082(13) 0.46826(12) 0.0271(6) Uani 1 1 d . U . . .
F10 F 0.52066(7) 0.63912(13) 0.43719(11) 0.0266(6) Uani 1 1 d . U . . .
F11 F 0.57033(6) 0.70878(13) 0.50612(11) 0.0254(6) Uani 1 1 d . U . . .
F12 F 0.57618(8) 0.17978(14) 0.48916(13) 0.0391(7) Uani 1 1 d . U . . .
O1 O 0.60873(8) 0.77379(18) 0.58962(14) 0.0277(7) Uani 1 1 d D U . . .
O2 O 0.66595(8) 0.73899(18) 0.61902(14) 0.0278(7) Uani 1 1 d D U . . .
C1 C 0.63260(12) 0.7597(2) 0.6281(2) 0.0267(9) Uani 1 1 d D U . . .
C2 C 0.62032(14) 0.7713(3) 0.6886(2) 0.0371(12) Uani 1 1 d D U . . .
C3 C 0.6274(3) 0.8574(4) 0.7007(3) 0.082(2) Uani 1 1 d D U . . .
H3A H 0.612506 0.889416 0.674811 0.123 Uiso 1 1 calc R U . . .
H3B H 0.620114 0.869172 0.739635 0.123 Uiso 1 1 calc R U . . .
H3C H 0.654003 0.869047 0.695533 0.123 Uiso 1 1 calc R U . . .
C4 C 0.57859(18) 0.7556(6) 0.6935(3) 0.090(3) Uani 1 1 d D U . . .
H4A H 0.564987 0.789233 0.667104 0.136 Uiso 1 1 calc R U . . .
H4B H 0.573549 0.700778 0.684504 0.136 Uiso 1 1 calc R U . . .
H4C H 0.570316 0.766672 0.732045 0.136 Uiso 1 1 calc R U . . .
C5 C 0.6429(2) 0.7215(5) 0.7280(3) 0.092(3) Uani 1 1 d D U . . .
H5A H 0.634438 0.730116 0.766800 0.139 Uiso 1 1 calc R U . . .
H5B H 0.639668 0.666421 0.718113 0.139 Uiso 1 1 calc R U . . .
H5C H 0.669446 0.735562 0.724909 0.139 Uiso 1 1 calc R U . . .
O3 O 0.71741(8) 0.71506(19) 0.47413(15) 0.0337(8) Uani 1 1 d D U . . .
O4 O 0.76821(8) 0.64462(18) 0.49658(16) 0.0352(8) Uani 1 1 d D U . . .
C6 C 0.74922(12) 0.6865(2) 0.4634(2) 0.0310(10) Uani 1 1 d D U . . .
C7 C 0.76652(15) 0.7056(3) 0.4062(3) 0.0460(13) Uani 1 1 d D U . . .
C8 C 0.7368(2) 0.7279(7) 0.3635(4) 0.069(3) Uani 0.757(13) 1 d D U P A 1
H8A H 0.721164 0.769727 0.378970 0.103 Uiso 0.757(13) 1 calc R U P A 1
H8B H 0.748902 0.746091 0.328844 0.103 Uiso 0.757(13) 1 calc R U P A 1
H8C H 0.721187 0.682367 0.355113 0.103 Uiso 0.757(13) 1 calc R U P A 1
C9 C 0.7903(3) 0.7792(6) 0.4188(5) 0.080(4) Uani 0.757(13) 1 d D U P A 1
H9A H 0.773909 0.821360 0.431952 0.119 Uiso 0.757(13) 1 calc R U P A 1
H9B H 0.808786 0.767154 0.448064 0.119 Uiso 0.757(13) 1 calc R U P A 1
H9C H 0.803232 0.795799 0.384430 0.119 Uiso 0.757(13) 1 calc R U P A 1
C10 C 0.7919(3) 0.6419(6) 0.3863(5) 0.068(3) Uani 0.757(13) 1 d D U P A 1
H10A H 0.810348 0.630090 0.415592 0.103 Uiso 0.757(13) 1 calc R U P A 1
H10B H 0.777071 0.594999 0.378226 0.103 Uiso 0.757(13) 1 calc R U P A 1
H10C H 0.804786 0.658723 0.351956 0.103 Uiso 0.757(13) 1 calc R U P A 1
O5 O 0.73146(8) 0.78863(17) 0.57627(16) 0.0317(7) Uani 1 1 d D U . . .
O6 O 0.77510(9) 0.70451(18) 0.60613(16) 0.0356(8) Uani 1 1 d D U . . .
C11 C 0.76111(12) 0.7714(2) 0.6038(2) 0.0277(10) Uani 1 1 d D U . . .
C12 C 0.78055(13) 0.8375(3) 0.6340(2) 0.0366(12) Uani 1 1 d D U . . .
C13 C 0.75186(17) 0.8918(3) 0.6613(3) 0.0519(15) Uani 1 1 d D U . . .
H13A H 0.764901 0.934357 0.680707 0.078 Uiso 1 1 calc R U . . .
H13B H 0.735412 0.913501 0.632230 0.078 Uiso 1 1 calc R U . . .
H13C H 0.736865 0.862331 0.688599 0.078 Uiso 1 1 calc R U . . .
C14 C 0.80223(15) 0.8816(3) 0.5887(3) 0.0504(15) Uani 1 1 d D U . . .
H14A H 0.815534 0.925581 0.605883 0.076 Uiso 1 1 calc R U . . .
H14B H 0.820323 0.846382 0.570873 0.076 Uiso 1 1 calc R U . . .
H14C H 0.784762 0.901211 0.560144 0.076 Uiso 1 1 calc R U . . .
C15 C 0.80725(18) 0.8057(3) 0.6779(3) 0.0584(17) Uani 1 1 d D U . . .
H15A H 0.819689 0.849086 0.697209 0.088 Uiso 1 1 calc R U . . .
H15B H 0.793248 0.774559 0.705454 0.088 Uiso 1 1 calc R U . . .
H15C H 0.826080 0.772720 0.659596 0.088 Uiso 1 1 calc R U . . .
O7 O 0.75773(9) 0.56607(19) 0.65060(15) 0.0355(8) Uani 1 1 d D U . . .
O8 O 0.75606(13) 0.4362(2) 0.65002(18) 0.0553(11) Uani 1 1 d D U . . .
C21 C 0.75546(15) 0.5013(3) 0.6748(2) 0.0413(12) Uani 1 1 d D U . . .
C22 C 0.7543(2) 0.5008(4) 0.7385(3) 0.0675(19) Uani 1 1 d D U . . .
C23 C 0.7378(3) 0.5760(5) 0.7619(3) 0.094(3) Uani 1 1 d D U . . .
H23A H 0.737458 0.573586 0.803166 0.142 Uiso 1 1 calc R U . . .
H23B H 0.753044 0.620426 0.749753 0.142 Uiso 1 1 calc R U . . .
H23C H 0.712140 0.582423 0.747903 0.142 Uiso 1 1 calc R U . . .
C24 C 0.7953(3) 0.4941(7) 0.7566(4) 0.126(4) Uani 1 1 d D U . . .
H24A H 0.796844 0.493377 0.797820 0.188 Uiso 1 1 calc R U . . .
H24B H 0.806013 0.445694 0.741505 0.188 Uiso 1 1 calc R U . . .
H24C H 0.809430 0.538820 0.742038 0.188 Uiso 1 1 calc R U . . .
C25 C 0.7357(4) 0.4279(6) 0.7609(5) 0.166(6) Uani 1 1 d D U . . .
H25A H 0.735396 0.429431 0.802181 0.249 Uiso 1 1 calc R U . . .
H25B H 0.709921 0.425048 0.746804 0.249 Uiso 1 1 calc R U . . .
H25C H 0.749624 0.381830 0.748262 0.249 Uiso 1 1 calc R U . . .
O9 O 0.81564(8) 0.58113(17) 0.57297(18) 0.0381(8) Uani 1 1 d D U . . .
O10 O 0.81958(10) 0.45284(19) 0.5844(2) 0.0570(12) Uani 1 1 d D U . . .
C16 C 0.83350(12) 0.5201(3) 0.5800(2) 0.0337(11) Uani 1 1 d D U . . .
C17 C 0.87614(13) 0.5286(3) 0.5865(3) 0.0458(14) Uani 1 1 d D U . . .
C18 C 0.89053(16) 0.5656(4) 0.5324(3) 0.0652(19) Uani 1 1 d D U . . .
H18A H 0.878586 0.616531 0.527065 0.098 Uiso 1 1 calc R U . . .
H18B H 0.917717 0.572369 0.534897 0.098 Uiso 1 1 calc R U . . .
H18C H 0.884548 0.531650 0.500398 0.098 Uiso 1 1 calc R U . . .
C19 C 0.88291(15) 0.5830(3) 0.6365(3) 0.0507(15) Uani 1 1 d D U . . .
H19A H 0.870797 0.633375 0.629394 0.076 Uiso 1 1 calc R U . . .
H19B H 0.872398 0.559658 0.670730 0.076 Uiso 1 1 calc R U . . .
H19C H 0.909881 0.590917 0.641497 0.076 Uiso 1 1 calc R U . . .
C20 C 0.89431(15) 0.4498(3) 0.5954(4) 0.069(2) Uani 1 1 d D U . . .
H20A H 0.884852 0.426519 0.630308 0.104 Uiso 1 1 calc R U . . .
H20B H 0.888339 0.415575 0.563547 0.104 Uiso 1 1 calc R U . . .
H20C H 0.921507 0.456294 0.598047 0.104 Uiso 1 1 calc R U . . .
O11 O 0.79214(12) 0.3132(2) 0.6068(2) 0.0658(14) Uani 1 1 d D U . . .
O12 O 0.76267(9) 0.21354(18) 0.56757(18) 0.0389(9) Uani 1 1 d D U . . .
C31 C 0.78616(13) 0.2421(3) 0.5995(3) 0.0378(12) Uani 1 1 d D U . . .
C32 C 0.80919(16) 0.1867(3) 0.6370(3) 0.0548(17) Uani 1 1 d D U . . .
C33 C 0.84974(18) 0.2072(5) 0.6318(5) 0.095(3) Uani 1 1 d D U . . .
H33A H 0.853391 0.262093 0.641919 0.143 Uiso 1 1 calc R U . . .
H33B H 0.864460 0.174069 0.657112 0.143 Uiso 1 1 calc R U . . .
H33C H 0.857949 0.198774 0.592825 0.143 Uiso 1 1 calc R U . . .
C34 C 0.7968(2) 0.2023(5) 0.6989(3) 0.086(2) Uani 1 1 d D U . . .
H34A H 0.770281 0.189203 0.703170 0.129 Uiso 1 1 calc R U . . .
H34B H 0.811771 0.169909 0.724452 0.129 Uiso 1 1 calc R U . . .
H34C H 0.800681 0.257482 0.707986 0.129 Uiso 1 1 calc R U . . .
C35 C 0.8008(2) 0.1030(3) 0.6221(4) 0.075(2) Uani 1 1 d D U . . .
H35A H 0.773910 0.093204 0.626328 0.112 Uiso 1 1 calc R U . . .
H35B H 0.808256 0.092971 0.583035 0.112 Uiso 1 1 calc R U . . .
H35C H 0.814768 0.068266 0.647322 0.112 Uiso 1 1 calc R U . . .
O13 O 0.78576(9) 0.3783(2) 0.4971(2) 0.0498(10) Uani 1 1 d D U . . .
O14 O 0.74611(10) 0.2893(2) 0.46429(18) 0.0442(9) Uani 1 1 d D U . . .
C26 C 0.77233(13) 0.3362(3) 0.4583(3) 0.0398(12) Uani 1 1 d D U . . .
C27 C 0.7884(4) 0.3448(8) 0.3994(6) 0.061(3) Uani 0.646(3) 1 d D U P B 2
C28 C 0.8176(7) 0.4098(12) 0.4008(10) 0.086(6) Uani 0.646(3) 1 d D U P B 2
H28A H 0.805500 0.459175 0.410823 0.129 Uiso 0.646(3) 1 calc R U P B 2
H28B H 0.836787 0.397221 0.428948 0.129 Uiso 0.646(3) 1 calc R U P B 2
H28C H 0.829322 0.414588 0.363653 0.129 Uiso 0.646(3) 1 calc R U P B 2
C29 C 0.8054(5) 0.2667(8) 0.3842(8) 0.101(5) Uani 0.646(3) 1 d D U P B 2
H29A H 0.816208 0.269578 0.346240 0.152 Uiso 0.646(3) 1 calc R U P B 2
H29B H 0.825133 0.253679 0.411314 0.152 Uiso 0.646(3) 1 calc R U P B 2
H29C H 0.786000 0.226388 0.385063 0.152 Uiso 0.646(3) 1 calc R U P B 2
C30 C 0.7555(4) 0.3630(12) 0.3602(6) 0.114(5) Uani 0.646(3) 1 d D U P B 2
H30A H 0.744634 0.413639 0.370432 0.171 Uiso 0.646(3) 1 calc R U P B 2
H30B H 0.764292 0.364802 0.321154 0.171 Uiso 0.646(3) 1 calc R U P B 2
H30C H 0.736376 0.322268 0.364031 0.171 Uiso 0.646(3) 1 calc R U P B 2
O15 O 0.69000(9) 0.21660(19) 0.59533(17) 0.0374(8) Uani 1 1 d D U . . .
O16 O 0.62844(9) 0.2163(2) 0.57690(17) 0.0441(9) Uani 1 1 d D U . . .
C41 C 0.65633(14) 0.2034(3) 0.6084(2) 0.0432(13) Uani 1 1 d D U . . .
C42A C 0.6512(3) 0.1514(6) 0.6643(4) 0.052(2) Uani 0.646(3) 1 d D U P B 2
C43A C 0.6673(4) 0.0691(6) 0.6530(5) 0.075(3) Uani 0.646(3) 1 d D U P B 2
H43A H 0.653696 0.044786 0.621734 0.112 Uiso 0.646(3) 1 calc R U P B 2
H43B H 0.693886 0.073353 0.643231 0.112 Uiso 0.646(3) 1 calc R U P B 2
H43C H 0.664559 0.036945 0.686907 0.112 Uiso 0.646(3) 1 calc R U P B 2
C44A C 0.6096(3) 0.1443(9) 0.6776(7) 0.065(4) Uani 0.646(3) 1 d D U P B 2
H44A H 0.596514 0.121472 0.645168 0.098 Uiso 0.646(3) 1 calc R U P B 2
H44B H 0.606165 0.110607 0.710547 0.098 Uiso 0.646(3) 1 calc R U P B 2
H44C H 0.599242 0.196113 0.685495 0.098 Uiso 0.646(3) 1 calc R U P B 2
C45A C 0.6731(3) 0.1864(9) 0.7127(5) 0.064(3) Uani 0.646(3) 1 d D U P B 2
H45A H 0.699572 0.189912 0.702398 0.096 Uiso 0.646(3) 1 calc R U P B 2
H45B H 0.663427 0.238682 0.721037 0.096 Uiso 0.646(3) 1 calc R U P B 2
H45C H 0.670350 0.153176 0.746089 0.096 Uiso 0.646(3) 1 calc R U P B 2
O17 O 0.71512(9) 0.15232(18) 0.49326(17) 0.0392(8) Uani 1 1 d D U . . .
O18 O 0.65515(8) 0.11698(17) 0.48907(15) 0.0316(7) Uani 1 1 d D U . . .
C36 C 0.68940(11) 0.1039(2) 0.48383(19) 0.0234(9) Uani 1 1 d D U . . .
C37 C 0.70229(13) 0.0231(3) 0.4661(3) 0.0401(12) Uani 1 1 d D U . . .
C38 C 0.73707(19) 0.0323(5) 0.4281(5) 0.113(4) Uani 1 1 d D U . . .
H38A H 0.730096 0.060187 0.393628 0.169 Uiso 1 1 calc R U . . .
H38B H 0.756334 0.061966 0.448269 0.169 Uiso 1 1 calc R U . . .
H38C H 0.746853 -0.019374 0.418356 0.169 Uiso 1 1 calc R U . . .
C39 C 0.7122(3) -0.0197(4) 0.5197(4) 0.105(4) Uani 1 1 d D U . . .
H39A H 0.720788 -0.072503 0.510410 0.158 Uiso 1 1 calc R U . . .
H39B H 0.732237 0.008428 0.539325 0.158 Uiso 1 1 calc R U . . .
H39C H 0.690131 -0.022793 0.544020 0.158 Uiso 1 1 calc R U . . .
C40 C 0.67157(14) -0.0218(3) 0.4355(3) 0.0412(13) Uani 1 1 d D U . . .
H40A H 0.664947 0.005623 0.400666 0.062 Uiso 1 1 calc R U . . .
H40B H 0.680550 -0.074355 0.426383 0.062 Uiso 1 1 calc R U . . .
H40C H 0.649452 -0.025580 0.459789 0.062 Uiso 1 1 calc R U . . .
O19 O 0.63007(10) 0.2212(2) 0.40850(16) 0.0398(9) Uani 1 1 d D U . . .
O20 O 0.57149(10) 0.2568(2) 0.38677(15) 0.0414(9) Uani 1 1 d D U . . .
C46 C 0.60371(16) 0.2303(3) 0.3749(2) 0.0434(13) Uani 1 1 d D U . . .
C47 C 0.6076(5) 0.1893(8) 0.3159(6) 0.049(4) Uani 0.354(3) 1 d D U P B 1
C48 C 0.6485(6) 0.2011(19) 0.2958(16) 0.075(7) Uani 0.354(3) 1 d D U P B 1
H48A H 0.653822 0.257091 0.292896 0.112 Uiso 0.354(3) 1 calc R U P B 1
H48B H 0.665682 0.177184 0.322899 0.112 Uiso 0.354(3) 1 calc R U P B 1
H48C H 0.651775 0.176622 0.258801 0.112 Uiso 0.354(3) 1 calc R U P B 1
C49 C 0.6024(5) 0.1022(7) 0.3189(6) 0.051(4) Uani 0.354(3) 1 d D U P B 1
H49A H 0.618875 0.080532 0.347931 0.077 Uiso 0.354(3) 1 calc R U P B 1
H49B H 0.576267 0.090417 0.328365 0.077 Uiso 0.354(3) 1 calc R U P B 1
H49C H 0.608535 0.078937 0.282331 0.077 Uiso 0.354(3) 1 calc R U P B 1
C50 C 0.5829(8) 0.2264(15) 0.2718(8) 0.093(7) Uani 0.354(3) 1 d D U P B 1
H50A H 0.587140 0.282856 0.271234 0.140 Uiso 0.354(3) 1 calc R U P B 1
H50B H 0.588829 0.204407 0.234727 0.140 Uiso 0.354(3) 1 calc R U P B 1
H50C H 0.556561 0.215887 0.280762 0.140 Uiso 0.354(3) 1 calc R U P B 1
O21 O 0.52444(9) 0.2817(2) 0.53757(16) 0.0392(8) Uani 1 1 d D U . . .
O22 O 0.47768(9) 0.36691(19) 0.52841(16) 0.0374(8) Uani 1 1 d D U . . .
C56 C 0.49607(12) 0.3169(3) 0.5553(2) 0.0293(10) Uani 1 1 d D U . . .
C57 C 0.48165(14) 0.2947(3) 0.6137(2) 0.0372(12) Uani 1 1 d D U . . .
C58 C 0.51320(19) 0.2764(5) 0.6528(3) 0.069(2) Uani 1 1 d D U . . .
H58A H 0.528614 0.323166 0.658169 0.104 Uiso 1 1 calc R U . . .
H58B H 0.503137 0.259518 0.689232 0.104 Uiso 1 1 calc R U . . .
H58C H 0.528551 0.234632 0.636688 0.104 Uiso 1 1 calc R U . . .
C59 C 0.45710(18) 0.2238(3) 0.6043(3) 0.0566(17) Uani 1 1 d D U . . .
H59A H 0.436653 0.237344 0.578585 0.085 Uiso 1 1 calc R U . . .
H59B H 0.472086 0.181663 0.587890 0.085 Uiso 1 1 calc R U . . .
H59C H 0.446672 0.206550 0.640434 0.085 Uiso 1 1 calc R U . . .
C60 C 0.45713(19) 0.3599(4) 0.6380(3) 0.0618(18) Uani 1 1 d D U . . .
H60A H 0.436589 0.371174 0.611855 0.093 Uiso 1 1 calc R U . . .
H60B H 0.446824 0.343267 0.674335 0.093 Uiso 1 1 calc R U . . .
H60C H 0.472275 0.407028 0.643346 0.093 Uiso 1 1 calc R U . . .
O23 O 0.50595(9) 0.20679(19) 0.43505(18) 0.0428(10) Uani 1 1 d D U . . .
O24 O 0.45945(10) 0.29230(19) 0.42873(18) 0.0440(9) Uani 1 1 d D U . . .
C51 C 0.47354(12) 0.2257(2) 0.4222(2) 0.0266(9) Uani 1 1 d D U . . .
C52 C 0.44811(14) 0.1634(3) 0.3971(2) 0.0373(12) Uani 1 1 d D U . . .
C53 C 0.4711(2) 0.1068(5) 0.3625(5) 0.124(4) Uani 1 1 d D U . . .
H53A H 0.482589 0.134487 0.330862 0.186 Uiso 1 1 calc R U . . .
H53B H 0.490686 0.083878 0.386209 0.186 Uiso 1 1 calc R U . . .
H53C H 0.454801 0.065251 0.348150 0.186 Uiso 1 1 calc R U . . .
C54 C 0.4304(2) 0.1210(4) 0.4458(3) 0.086(3) Uani 1 1 d D U . . .
H54A H 0.449953 0.097008 0.468964 0.129 Uiso 1 1 calc R U . . .
H54B H 0.416070 0.158107 0.468710 0.129 Uiso 1 1 calc R U . . .
H54C H 0.413589 0.080439 0.431442 0.129 Uiso 1 1 calc R U . . .
C55 C 0.4183(2) 0.2007(4) 0.3611(3) 0.072(2) Uani 1 1 d D U . . .
H55A H 0.430144 0.228160 0.329487 0.107 Uiso 1 1 calc R U . . .
H55B H 0.401491 0.160331 0.346484 0.107 Uiso 1 1 calc R U . . .
H55C H 0.403972 0.237998 0.383752 0.107 Uiso 1 1 calc R U . . .
O25 O 0.42427(9) 0.42504(18) 0.45564(17) 0.0386(8) Uani 1 1 d D U . . .
O26 O 0.42390(9) 0.54332(18) 0.41525(16) 0.0357(8) Uani 1 1 d D U . . .
C66 C 0.40796(13) 0.4826(3) 0.4338(2) 0.0365(12) Uani 1 1 d D U . . .
C67 C 0.3656(5) 0.4852(12) 0.4251(11) 0.059(5) Uani 0.354(3) 1 d D U P B 1
C68 C 0.3539(6) 0.5346(17) 0.3739(12) 0.104(7) Uani 0.354(3) 1 d D U P B 1
H68A H 0.364141 0.587431 0.377832 0.156 Uiso 0.354(3) 1 calc R U P B 1
H68B H 0.363620 0.510696 0.339397 0.156 Uiso 0.354(3) 1 calc R U P B 1
H68C H 0.326547 0.537273 0.372031 0.156 Uiso 0.354(3) 1 calc R U P B 1
C69 C 0.3501(6) 0.4052(11) 0.4191(16) 0.117(7) Uani 0.354(3) 1 d D U P B 1
H69A H 0.322987 0.408204 0.413606 0.175 Uiso 0.354(3) 1 calc R U P B 1
H69B H 0.361651 0.379488 0.386581 0.175 Uiso 0.354(3) 1 calc R U P B 1
H69C H 0.355541 0.375143 0.453309 0.175 Uiso 0.354(3) 1 calc R U P B 1
C70 C 0.3496(5) 0.5267(15) 0.4766(11) 0.088(6) Uani 0.354(3) 1 d D U P B 1
H70A H 0.360351 0.579227 0.479302 0.132 Uiso 0.354(3) 1 calc R U P B 1
H70B H 0.322328 0.530628 0.472943 0.132 Uiso 0.354(3) 1 calc R U P B 1
H70C H 0.355802 0.497077 0.510647 0.132 Uiso 0.354(3) 1 calc R U P B 1
O27 O 0.47570(9) 0.42025(18) 0.36862(15) 0.0346(8) Uani 1 1 d D U . . .
O28 O 0.49174(10) 0.54547(18) 0.35704(15) 0.0349(8) Uani 1 1 d D U . . .
C61 C 0.48758(14) 0.4761(3) 0.3397(2) 0.0342(11) Uani 1 1 d D U . . .
C62 C 0.5012(4) 0.4579(8) 0.2796(6) 0.054(3) Uani 0.646(3) 1 d D U P B 2
C63 C 0.5404(3) 0.4931(8) 0.2698(7) 0.078(4) Uani 0.646(3) 1 d D U P B 2
H63A H 0.558471 0.467609 0.294798 0.118 Uiso 0.646(3) 1 calc R U P B 2
H63B H 0.547802 0.484758 0.230488 0.118 Uiso 0.646(3) 1 calc R U P B 2
H63C H 0.539774 0.549158 0.277808 0.118 Uiso 0.646(3) 1 calc R U P B 2
C64 C 0.4739(4) 0.4967(10) 0.2416(6) 0.097(4) Uani 0.646(3) 1 d D U P B 2
H64A H 0.473852 0.553030 0.248938 0.145 Uiso 0.646(3) 1 calc R U P B 2
H64B H 0.480967 0.487180 0.202332 0.145 Uiso 0.646(3) 1 calc R U P B 2
H64C H 0.448804 0.475595 0.248519 0.145 Uiso 0.646(3) 1 calc R U P B 2
C65 C 0.5016(4) 0.3705(6) 0.2688(6) 0.072(3) Uani 0.646(3) 1 d D U P B 2
H65A H 0.519653 0.345450 0.294058 0.108 Uiso 0.646(3) 1 calc R U P B 2
H65B H 0.476567 0.348982 0.275767 0.108 Uiso 0.646(3) 1 calc R U P B 2
H65C H 0.508730 0.360568 0.229579 0.108 Uiso 0.646(3) 1 calc R U P B 2
O29 O 0.45437(10) 0.67879(19) 0.38479(16) 0.0359(8) Uani 1 1 d D U . . .
O30 O 0.48265(8) 0.78019(17) 0.42593(15) 0.0299(7) Uani 1 1 d D U . . .
C71 C 0.45907(12) 0.7504(3) 0.3925(2) 0.0279(10) Uani 1 1 d D U . . .
C72 C 0.4327(5) 0.8075(10) 0.3623(7) 0.037(4) Uani 0.354(3) 1 d D U P B 1
C73 C 0.4040(5) 0.7621(10) 0.3276(9) 0.052(5) Uani 0.354(3) 1 d D U P B 1
H73A H 0.417014 0.729392 0.299920 0.078 Uiso 0.354(3) 1 calc R U P B 1
H73B H 0.389043 0.728926 0.352592 0.078 Uiso 0.354(3) 1 calc R U P B 1
H73C H 0.387495 0.798778 0.307889 0.078 Uiso 0.354(3) 1 calc R U P B 1
C74 C 0.4573(4) 0.8552(9) 0.3227(7) 0.046(3) Uani 0.354(3) 1 d D U P B 1
H74A H 0.468702 0.820539 0.294732 0.069 Uiso 0.354(3) 1 calc R U P B 1
H74B H 0.441943 0.894457 0.303500 0.069 Uiso 0.354(3) 1 calc R U P B 1
H74C H 0.476978 0.881263 0.344430 0.069 Uiso 0.354(3) 1 calc R U P B 1
C75 C 0.4146(4) 0.8597(9) 0.4063(6) 0.047(4) Uani 0.354(3) 1 d D U P B 1
H75A H 0.398925 0.828064 0.431315 0.070 Uiso 0.354(3) 1 calc R U P B 1
H75B H 0.434073 0.885836 0.428405 0.070 Uiso 0.354(3) 1 calc R U P B 1
H75C H 0.399038 0.899030 0.387475 0.070 Uiso 0.354(3) 1 calc R U P B 1
O31 O 0.45357(8) 0.63226(18) 0.49758(15) 0.0311(7) Uani 1 1 d D U . . .
O32 O 0.49604(8) 0.71514(17) 0.53244(14) 0.0283(7) Uani 1 1 d D U . . .
C76 C 0.46689(11) 0.6740(2) 0.5359(2) 0.0256(9) Uani 1 1 d D U . . .
C77 C 0.44631(14) 0.6740(3) 0.5918(2) 0.0418(13) Uani 1 1 d D U . . .
C78 C 0.4483(3) 0.5922(4) 0.6154(3) 0.094(3) Uani 1 1 d D U . . .
H78A H 0.437373 0.555485 0.588319 0.141 Uiso 1 1 calc R U . . .
H78B H 0.474446 0.578232 0.622427 0.141 Uiso 1 1 calc R U . . .
H78C H 0.434201 0.589839 0.650841 0.141 Uiso 1 1 calc R U . . .
C79 C 0.40526(17) 0.6946(6) 0.5787(4) 0.100(3) Uani 1 1 d D U . . .
H79A H 0.403938 0.747645 0.563386 0.151 Uiso 1 1 calc R U . . .
H79B H 0.395264 0.657613 0.551073 0.151 Uiso 1 1 calc R U . . .
H79C H 0.390462 0.691709 0.613433 0.151 Uiso 1 1 calc R U . . .
C80 C 0.4629(2) 0.7325(4) 0.6326(3) 0.0638(18) Uani 1 1 d D U . . .
H80A H 0.461331 0.785024 0.616326 0.096 Uiso 1 1 calc R U . . .
H80B H 0.448949 0.731039 0.668100 0.096 Uiso 1 1 calc R U . . .
H80C H 0.489193 0.719432 0.639686 0.096 Uiso 1 1 calc R U . . .
O33 O 0.55721(8) 0.77146(18) 0.40145(14) 0.0293(7) Uani 1 1 d D U . . .
O34 O 0.61806(8) 0.76636(18) 0.42547(15) 0.0291(7) Uani 1 1 d D U . . .
C81 C 0.59150(12) 0.7739(3) 0.3903(2) 0.0275(9) Uani 1 1 d D U . . .
C82 C 0.6011(5) 0.7739(10) 0.3279(7) 0.043(4) Uani 0.354(3) 1 d D U P B 1
C83 C 0.6177(6) 0.6929(10) 0.3137(9) 0.074(5) Uani 0.354(3) 1 d D U P B 1
H83A H 0.598849 0.652535 0.320671 0.112 Uiso 0.354(3) 1 calc R U P B 1
H83B H 0.625192 0.691682 0.274024 0.112 Uiso 0.354(3) 1 calc R U P B 1
H83C H 0.639633 0.683289 0.337567 0.112 Uiso 0.354(3) 1 calc R U P B 1
C84 C 0.5676(5) 0.7860(14) 0.2905(9) 0.064(6) Uani 0.354(3) 1 d D U P B 1
H84A H 0.548812 0.745818 0.298548 0.095 Uiso 0.354(3) 1 calc R U P B 1
H84B H 0.556897 0.837676 0.297613 0.095 Uiso 0.354(3) 1 calc R U P B 1
H84C H 0.575298 0.782239 0.250943 0.095 Uiso 0.354(3) 1 calc R U P B 1
C85 C 0.6303(6) 0.8338(13) 0.3169(9) 0.071(5) Uani 0.354(3) 1 d D U P B 1
H85A H 0.651801 0.824562 0.341792 0.107 Uiso 0.354(3) 1 calc R U P B 1
H85B H 0.638459 0.830379 0.277558 0.107 Uiso 0.354(3) 1 calc R U P B 1
H85C H 0.620059 0.885816 0.324228 0.107 Uiso 0.354(3) 1 calc R U P B 1
O35 O 0.52948(8) 0.84712(17) 0.49750(15) 0.0310(7) Uani 1 1 d D U . . .
O36 O 0.59090(8) 0.87086(16) 0.50372(14) 0.0272(7) Uani 1 1 d D U . . .
C86 C 0.55719(12) 0.8924(2) 0.5040(2) 0.0255(9) Uani 1 1 d D U . . .
C87 C 0.54922(12) 0.9789(2) 0.5092(2) 0.0312(10) Uani 1 1 d D U . . .
C88 C 0.50911(13) 0.9930(3) 0.5278(3) 0.0494(16) Uani 1 1 d D U . . .
H88A H 0.504617 1.049293 0.530862 0.074 Uiso 1 1 calc R U . . .
H88B H 0.491917 0.970602 0.499975 0.074 Uiso 1 1 calc R U . . .
H88C H 0.504900 0.968340 0.564491 0.074 Uiso 1 1 calc R U . . .
C89 C 0.55588(17) 1.0111(3) 0.4497(2) 0.0446(13) Uani 1 1 d D U . . .
H89A H 0.551256 1.067427 0.449465 0.067 Uiso 1 1 calc R U . . .
H89B H 0.581826 1.000873 0.438461 0.067 Uiso 1 1 calc R U . . .
H89C H 0.538825 0.985403 0.423194 0.067 Uiso 1 1 calc R U . . .
C90 C 0.57679(14) 1.0157(3) 0.5509(2) 0.0328(11) Uani 1 1 d D U . . .
H90A H 0.571584 1.071702 0.554258 0.049 Uiso 1 1 calc R U . . .
H90B H 0.573984 0.990911 0.587901 0.049 Uiso 1 1 calc R U . . .
H90C H 0.602435 1.008170 0.537326 0.049 Uiso 1 1 calc R U . . .
Cr6 Cr 0.62829(2) 0.21925(3) 0.49300(3) 0.02673(14) Uani 0.354(3) 1 d . U P B 1
C42 C 0.6495(4) 0.2033(9) 0.6687(7) 0.044(3) Uani 0.354(3) 1 d D U P B 1
C43 C 0.6300(5) 0.2755(9) 0.6914(7) 0.057(4) Uani 0.354(3) 1 d D U P B 1
H43D H 0.626602 0.270312 0.732208 0.086 Uiso 0.354(3) 1 calc R U P B 1
H43E H 0.645253 0.321709 0.683403 0.086 Uiso 0.354(3) 1 calc R U P B 1
H43F H 0.605496 0.281028 0.673235 0.086 Uiso 0.354(3) 1 calc R U P B 1
C44 C 0.6873(5) 0.1949(19) 0.7009(10) 0.083(7) Uani 0.354(3) 1 d D U P B 1
H44D H 0.682566 0.194835 0.741598 0.125 Uiso 0.354(3) 1 calc R U P B 1
H44E H 0.699431 0.145780 0.690137 0.125 Uiso 0.354(3) 1 calc R U P B 1
H44F H 0.703742 0.238733 0.691333 0.125 Uiso 0.354(3) 1 calc R U P B 1
C45 C 0.6245(6) 0.1327(11) 0.6766(11) 0.049(5) Uani 0.354(3) 1 d D U P B 1
H45D H 0.618099 0.127152 0.716560 0.074 Uiso 0.354(3) 1 calc R U P B 1
H45E H 0.601480 0.139540 0.654582 0.074 Uiso 0.354(3) 1 calc R U P B 1
H45F H 0.637589 0.085728 0.663722 0.074 Uiso 0.354(3) 1 calc R U P B 1
C27A C 0.7957(7) 0.3304(14) 0.4020(11) 0.064(5) Uani 0.354(3) 1 d D U P B 1
C28A C 0.8143(12) 0.4065(17) 0.3840(19) 0.082(9) Uani 0.354(3) 1 d D U P B 1
H28D H 0.830346 0.425552 0.414451 0.124 Uiso 0.354(3) 1 calc R U P B 1
H28E H 0.829425 0.397356 0.350181 0.124 Uiso 0.354(3) 1 calc R U P B 1
H28F H 0.794975 0.445516 0.375661 0.124 Uiso 0.354(3) 1 calc R U P B 1
C29A C 0.8258(7) 0.2687(15) 0.4119(13) 0.089(7) Uani 0.354(3) 1 d D U P B 1
H29D H 0.814032 0.219626 0.423534 0.134 Uiso 0.354(3) 1 calc R U P B 1
H29E H 0.839958 0.260346 0.377060 0.134 Uiso 0.354(3) 1 calc R U P B 1
H29F H 0.842867 0.286568 0.441631 0.134 Uiso 0.354(3) 1 calc R U P B 1
C30A C 0.7710(7) 0.3030(15) 0.3533(10) 0.092(6) Uani 0.354(3) 1 d D U P B 1
H30D H 0.758594 0.254047 0.363628 0.138 Uiso 0.354(3) 1 calc R U P B 1
H30E H 0.752012 0.342842 0.345211 0.138 Uiso 0.354(3) 1 calc R U P B 1
H30F H 0.786461 0.294681 0.319731 0.138 Uiso 0.354(3) 1 calc R U P B 1
C62A C 0.4985(7) 0.4625(13) 0.2800(12) 0.064(5) Uani 0.354(3) 1 d D U P B 1
C63A C 0.5413(7) 0.4501(18) 0.2828(15) 0.103(7) Uani 0.354(3) 1 d D U P B 1
H63D H 0.551043 0.440581 0.244801 0.155 Uiso 0.354(3) 1 calc R U P B 1
H63E H 0.553243 0.496788 0.298554 0.155 Uiso 0.354(3) 1 calc R U P B 1
H63F H 0.546908 0.405043 0.306849 0.155 Uiso 0.354(3) 1 calc R U P B 1
C64A C 0.4904(8) 0.5330(10) 0.2437(8) 0.076(6) Uani 0.354(3) 1 d D U P B 1
H64D H 0.497876 0.522114 0.204761 0.114 Uiso 0.354(3) 1 calc R U P B 1
H64E H 0.463503 0.544497 0.244874 0.114 Uiso 0.354(3) 1 calc R U P B 1
H64F H 0.504422 0.577966 0.257902 0.114 Uiso 0.354(3) 1 calc R U P B 1
C65A C 0.4775(7) 0.3928(12) 0.2583(10) 0.077(6) Uani 0.354(3) 1 d D U P B 1
H65D H 0.484535 0.383208 0.218944 0.116 Uiso 0.354(3) 1 calc R U P B 1
H65E H 0.483817 0.346910 0.281065 0.116 Uiso 0.354(3) 1 calc R U P B 1
H65F H 0.450565 0.402707 0.260591 0.116 Uiso 0.354(3) 1 calc R U P B 1
Zn6 Zn 0.62829(2) 0.21925(3) 0.49300(3) 0.02673(14) Uani 0.646(3) 1 d . U P B 2
C47A C 0.6128(3) 0.2204(7) 0.3123(5) 0.066(3) Uani 0.646(3) 1 d D U P B 2
C48A C 0.6514(4) 0.1835(12) 0.3048(8) 0.083(5) Uani 0.646(3) 1 d D U P B 2
H48D H 0.670609 0.219136 0.319116 0.125 Uiso 0.646(3) 1 calc R U P B 2
H48E H 0.652457 0.134243 0.325755 0.125 Uiso 0.646(3) 1 calc R U P B 2
H48F H 0.655818 0.173343 0.264726 0.125 Uiso 0.646(3) 1 calc R U P B 2
C49A C 0.5814(4) 0.1696(11) 0.2914(6) 0.110(5) Uani 0.646(3) 1 d D U P B 2
H49D H 0.557461 0.196265 0.297361 0.165 Uiso 0.646(3) 1 calc R U P B 2
H49E H 0.584824 0.159220 0.251152 0.165 Uiso 0.646(3) 1 calc R U P B 2
H49F H 0.581463 0.120120 0.312181 0.165 Uiso 0.646(3) 1 calc R U P B 2
C50A C 0.6107(4) 0.2985(8) 0.2806(6) 0.099(5) Uani 0.646(3) 1 d D U P B 2
H50D H 0.630936 0.332832 0.293414 0.148 Uiso 0.646(3) 1 calc R U P B 2
H50E H 0.613367 0.289076 0.240032 0.148 Uiso 0.646(3) 1 calc R U P B 2
H50F H 0.586513 0.323375 0.287989 0.148 Uiso 0.646(3) 1 calc R U P B 2
C67A C 0.3655(3) 0.4743(8) 0.4285(7) 0.049(2) Uani 0.646(3) 1 d . U P B 2
C68A C 0.3592(3) 0.4338(6) 0.3720(5) 0.060(2) Uani 0.646(3) 1 d . U P B 2
H68D H 0.369956 0.465647 0.341755 0.089 Uiso 0.646(3) 1 calc R U P B 2
H68E H 0.371299 0.382530 0.372448 0.089 Uiso 0.646(3) 1 calc R U P B 2
H68F H 0.332270 0.427375 0.365544 0.089 Uiso 0.646(3) 1 calc R U P B 2
C69A C 0.3498(2) 0.4291(8) 0.4760(5) 0.071(3) Uani 0.646(3) 1 d . U P B 2
H69D H 0.354429 0.457003 0.511344 0.107 Uiso 0.646(3) 1 calc R U P B 2
H69E H 0.322788 0.422539 0.470604 0.107 Uiso 0.646(3) 1 calc R U P B 2
H69F H 0.361817 0.377694 0.477508 0.107 Uiso 0.646(3) 1 calc R U P B 2
C70A C 0.3487(3) 0.5579(6) 0.4270(9) 0.089(4) Uani 0.646(3) 1 d . U P B 2
H70D H 0.359459 0.586795 0.395243 0.134 Uiso 0.646(3) 1 calc R U P B 2
H70E H 0.321494 0.554654 0.422500 0.134 Uiso 0.646(3) 1 calc R U P B 2
H70F H 0.354636 0.584898 0.462268 0.134 Uiso 0.646(3) 1 calc R U P B 2
C72A C 0.4369(3) 0.8060(6) 0.3549(5) 0.040(2) Uani 0.646(3) 1 d D U P B 2
C73A C 0.3961(3) 0.7839(8) 0.3587(7) 0.077(4) Uani 0.646(3) 1 d D U P B 2
H73D H 0.393099 0.728813 0.348557 0.116 Uiso 0.646(3) 1 calc R U P B 2
H73E H 0.387242 0.792107 0.397354 0.116 Uiso 0.646(3) 1 calc R U P B 2
H73F H 0.381512 0.816358 0.332810 0.116 Uiso 0.646(3) 1 calc R U P B 2
C74A C 0.4504(3) 0.7888(7) 0.2948(4) 0.073(3) Uani 0.646(3) 1 d D U P B 2
H74D H 0.445313 0.733988 0.285679 0.109 Uiso 0.646(3) 1 calc R U P B 2
H74E H 0.437048 0.822539 0.268211 0.109 Uiso 0.646(3) 1 calc R U P B 2
H74F H 0.477323 0.798704 0.292206 0.109 Uiso 0.646(3) 1 calc R U P B 2
C75A C 0.4444(4) 0.8895(5) 0.3697(5) 0.072(3) Uani 0.646(3) 1 d D U P B 2
H75D H 0.471257 0.900198 0.366402 0.109 Uiso 0.646(3) 1 calc R U P B 2
H75E H 0.430539 0.923673 0.343966 0.109 Uiso 0.646(3) 1 calc R U P B 2
H75F H 0.436269 0.899422 0.408511 0.109 Uiso 0.646(3) 1 calc R U P B 2
C82A C 0.6024(3) 0.7961(6) 0.3298(5) 0.038(2) Uani 0.646(3) 1 d D U P B 2
C83A C 0.5795(4) 0.7433(10) 0.2907(6) 0.088(4) Uani 0.646(3) 1 d D U P B 2
H83D H 0.586193 0.688629 0.297673 0.131 Uiso 0.646(3) 1 calc R U P B 2
H83E H 0.552773 0.750826 0.298117 0.131 Uiso 0.646(3) 1 calc R U P B 2
H83F H 0.584962 0.756517 0.251399 0.131 Uiso 0.646(3) 1 calc R U P B 2
C84A C 0.5941(3) 0.8814(6) 0.3223(4) 0.069(3) Uani 0.646(3) 1 d D U P B 2
H84D H 0.609595 0.911901 0.348380 0.104 Uiso 0.646(3) 1 calc R U P B 2
H84E H 0.599803 0.896888 0.283478 0.104 Uiso 0.646(3) 1 calc R U P B 2
H84F H 0.567614 0.891196 0.330197 0.104 Uiso 0.646(3) 1 calc R U P B 2
C85A C 0.6441(2) 0.7816(7) 0.3189(4) 0.054(2) Uani 0.646(3) 1 d D U P B 2
H85D H 0.649573 0.725938 0.323700 0.082 Uiso 0.646(3) 1 calc R U P B 2
H85E H 0.650306 0.797421 0.280314 0.082 Uiso 0.646(3) 1 calc R U P B 2
H85F H 0.659021 0.812048 0.345609 0.082 Uiso 0.646(3) 1 calc R U P B 2
O1S O 0.9727(3) 0.5563(6) 0.6749(6) 0.090(4) Uani 0.546(11) 1 d D U P C 1
C1S C 1.0096(4) 0.5833(8) 0.6875(7) 0.067(4) Uani 0.546(11) 1 d D U P C 1
H1SA H 1.008855 0.625270 0.716203 0.081 Uiso 0.546(11) 1 calc R U P C 1
H1SB H 1.022048 0.603446 0.653225 0.081 Uiso 0.546(11) 1 calc R U P C 1
C2S C 1.0298(4) 0.5111(13) 0.7102(13) 0.078(6) Uani 0.546(11) 1 d D U P C 1
H2SA H 1.040745 0.479393 0.679432 0.094 Uiso 0.546(11) 1 calc R U P C 1
H2SB H 1.049711 0.525271 0.737423 0.094 Uiso 0.546(11) 1 calc R U P C 1
C3S C 0.9978(4) 0.4700(12) 0.7383(9) 0.109(6) Uani 0.546(11) 1 d D U P C 1
H3SA H 1.002728 0.413353 0.741510 0.130 Uiso 0.546(11) 1 calc R U P C 1
H3SB H 0.993200 0.491573 0.776430 0.130 Uiso 0.546(11) 1 calc R U P C 1
C4S C 0.9667(6) 0.4850(11) 0.7016(10) 0.099(6) Uani 0.546(11) 1 d D U P C 1
H4SA H 0.964574 0.442870 0.673309 0.119 Uiso 0.546(11) 1 calc R U P C 1
H4SB H 0.943213 0.486886 0.723649 0.119 Uiso 0.546(11) 1 calc R U P C 1
N2 N 0.6097(3) 0.4749(7) 0.4717(4) 0.030(2) Uani 0.308(3) 1 d D U P D 1
H2 H 0.596498 0.423555 0.474081 0.036 Uiso 0.308(3) 1 calc R U P D 1
C104 C 0.6156(5) 0.5014(15) 0.5328(6) 0.037(3) Uani 0.308(3) 1 d D U P D 1
H104 H 0.625536 0.555970 0.532193 0.045 Uiso 0.308(3) 1 calc R U P D 1
C105 C 0.6438(4) 0.4505(10) 0.5631(6) 0.036(3) Uani 0.308(3) 1 d D U P D 1
H10G H 0.668256 0.452799 0.543460 0.043 Uiso 0.308(3) 1 calc R U P D 1
H10H H 0.635169 0.395579 0.563148 0.043 Uiso 0.308(3) 1 calc R U P D 1
C106 C 0.6480(5) 0.4795(14) 0.6230(7) 0.055(3) Uani 0.308(3) 1 d D U P D 1
H10I H 0.658855 0.532655 0.622580 0.066 Uiso 0.308(3) 1 calc R U P D 1
H10J H 0.665534 0.444949 0.643630 0.066 Uiso 0.308(3) 1 calc R U P D 1
C107 C 0.6103(5) 0.4812(14) 0.6538(9) 0.064(3) Uani 0.308(3) 1 d D U P D 1
H10K H 0.600284 0.427528 0.657135 0.076 Uiso 0.308(3) 1 calc R U P D 1
H10L H 0.613732 0.502466 0.692260 0.076 Uiso 0.308(3) 1 calc R U P D 1
C108 C 0.5835(6) 0.5310(13) 0.6216(8) 0.065(4) Uani 0.308(3) 1 d D U P D 1
H10M H 0.593250 0.585096 0.620436 0.078 Uiso 0.308(3) 1 calc R U P D 1
H10N H 0.559251 0.531996 0.641747 0.078 Uiso 0.308(3) 1 calc R U P D 1
C109 C 0.5772(5) 0.5026(12) 0.5619(7) 0.051(3) Uani 0.308(3) 1 d D U P D 1
H10O H 0.559948 0.538202 0.541696 0.061 Uiso 0.308(3) 1 calc R U P D 1
H10P H 0.566108 0.449667 0.562128 0.061 Uiso 0.308(3) 1 calc R U P D 1
C110 C 0.6456(3) 0.4594(8) 0.4401(6) 0.034(2) Uani 0.308(3) 1 d D U P D 1
H110 H 0.659346 0.417139 0.460592 0.041 Uiso 0.308(3) 1 calc R U P D 1
C111 C 0.6711(4) 0.5299(10) 0.4377(9) 0.040(3) Uani 0.308(3) 1 d D U P D 1
H11A H 0.677421 0.547322 0.476312 0.047 Uiso 0.308(3) 1 calc R U P D 1
H11B H 0.658352 0.573376 0.418009 0.047 Uiso 0.308(3) 1 calc R U P D 1
C112 C 0.7066(5) 0.5074(11) 0.4061(8) 0.052(4) Uani 0.308(3) 1 d D U P D 1
H11C H 0.723182 0.553541 0.403812 0.062 Uiso 0.308(3) 1 calc R U P D 1
H11D H 0.719940 0.466680 0.427916 0.062 Uiso 0.308(3) 1 calc R U P D 1
C113 C 0.6995(6) 0.4771(11) 0.3471(8) 0.059(4) Uani 0.308(3) 1 d D U P D 1
H11E H 0.723436 0.463092 0.328715 0.070 Uiso 0.308(3) 1 calc R U P D 1
H11F H 0.686927 0.517544 0.324124 0.070 Uiso 0.308(3) 1 calc R U P D 1
C114 C 0.6745(5) 0.4051(10) 0.3526(9) 0.060(4) Uani 0.308(3) 1 d D U P D 1
H11G H 0.669504 0.382509 0.314894 0.072 Uiso 0.308(3) 1 calc R U P D 1
H11H H 0.686986 0.364943 0.375945 0.072 Uiso 0.308(3) 1 calc R U P D 1
C115 C 0.6379(6) 0.4302(16) 0.3800(7) 0.046(3) Uani 0.308(3) 1 d D U P D 1
H11I H 0.620361 0.385562 0.381288 0.056 Uiso 0.308(3) 1 calc R U P D 1
H11J H 0.626243 0.472372 0.357591 0.056 Uiso 0.308(3) 1 calc R U P D 1
C116 C 0.5833(4) 0.5290(9) 0.4411(7) 0.045(4) Uani 0.308(3) 1 d D U P D 1
H11K H 0.560641 0.536578 0.463701 0.067 Uiso 0.308(3) 1 calc R U P D 1
H11L H 0.595566 0.579392 0.434927 0.067 Uiso 0.308(3) 1 calc R U P D 1
H11M H 0.576529 0.505979 0.404650 0.067 Uiso 0.308(3) 1 calc R U P D 1
N1 N 0.6017(2) 0.4682(5) 0.5249(3) 0.0328(16) Uani 0.497(3) 1 d D U P E 2
H1 H 0.594388 0.416031 0.509427 0.039 Uiso 0.497(3) 1 calc R U P E 2
C91 C 0.6222(3) 0.4500(6) 0.5797(4) 0.036(2) Uani 0.497(3) 1 d D U P E 2
H91 H 0.645222 0.419656 0.569956 0.043 Uiso 0.497(3) 1 calc R U P E 2
C92 C 0.6346(3) 0.5258(6) 0.6085(4) 0.037(2) Uani 0.497(3) 1 d D U P E 2
H92A H 0.649429 0.557975 0.581952 0.045 Uiso 0.497(3) 1 calc R U P E 2
H92B H 0.612446 0.556277 0.620387 0.045 Uiso 0.497(3) 1 calc R U P E 2
C93 C 0.6584(3) 0.5046(7) 0.6599(5) 0.052(3) Uani 0.497(3) 1 d D U P E 2
H93A H 0.681378 0.477332 0.647320 0.062 Uiso 0.497(3) 1 calc R U P E 2
H93B H 0.666056 0.552952 0.679639 0.062 Uiso 0.497(3) 1 calc R U P E 2
C94 C 0.6369(3) 0.4527(7) 0.7001(5) 0.051(2) Uani 0.497(3) 1 d D U P E 2
H94A H 0.653473 0.436940 0.731557 0.061 Uiso 0.497(3) 1 calc R U P E 2
H94B H 0.615615 0.482266 0.716181 0.061 Uiso 0.497(3) 1 calc R U P E 2
C95 C 0.6222(4) 0.3804(7) 0.6707(5) 0.053(3) Uani 0.497(3) 1 d D U P E 2
H95A H 0.643606 0.347320 0.659010 0.064 Uiso 0.497(3) 1 calc R U P E 2
H95B H 0.606751 0.349835 0.697387 0.064 Uiso 0.497(3) 1 calc R U P E 2
C96 C 0.5990(3) 0.4011(6) 0.6195(4) 0.043(2) Uani 0.497(3) 1 d D U P E 2
H96A H 0.590755 0.352787 0.600258 0.052 Uiso 0.497(3) 1 calc R U P E 2
H96B H 0.576501 0.430500 0.631265 0.052 Uiso 0.497(3) 1 calc R U P E 2
C97 C 0.6254(3) 0.5057(6) 0.4787(4) 0.0346(19) Uani 0.497(3) 1 d D U P E 2
H97 H 0.625882 0.563089 0.486469 0.042 Uiso 0.497(3) 1 calc R U P E 2
C98 C 0.6658(3) 0.4780(8) 0.4785(5) 0.042(2) Uani 0.497(3) 1 d D U P E 2
H98A H 0.666672 0.420787 0.472738 0.050 Uiso 0.497(3) 1 calc R U P E 2
H98B H 0.677736 0.490125 0.515072 0.050 Uiso 0.497(3) 1 calc R U P E 2
C99 C 0.6866(4) 0.5193(8) 0.4309(5) 0.051(3) Uani 0.497(3) 1 d D U P E 2
H99A H 0.687656 0.575762 0.439482 0.061 Uiso 0.497(3) 1 calc R U P E 2
H99B H 0.712585 0.499503 0.429674 0.061 Uiso 0.497(3) 1 calc R U P E 2
C100 C 0.6689(3) 0.5084(7) 0.3736(5) 0.055(2) Uani 0.497(3) 1 d D U P E 2
H10Q H 0.670394 0.452733 0.362517 0.066 Uiso 0.497(3) 1 calc R U P E 2
H10R H 0.682855 0.539384 0.345282 0.066 Uiso 0.497(3) 1 calc R U P E 2
C101 C 0.6284(3) 0.5341(8) 0.3746(5) 0.059(3) Uani 0.497(3) 1 d D U P E 2
H10S H 0.616528 0.521254 0.337996 0.071 Uiso 0.497(3) 1 calc R U P E 2
H10T H 0.627224 0.591426 0.379540 0.071 Uiso 0.497(3) 1 calc R U P E 2
C102 C 0.6067(4) 0.4949(8) 0.4217(4) 0.050(3) Uani 0.497(3) 1 d D U P E 2
H10U H 0.604474 0.438455 0.413528 0.060 Uiso 0.497(3) 1 calc R U P E 2
H10V H 0.581079 0.517001 0.423169 0.060 Uiso 0.497(3) 1 calc R U P E 2
C103 C 0.5652(3) 0.5110(8) 0.5328(6) 0.040(3) Uani 0.497(3) 1 d D U P E 2
H10W H 0.553686 0.520498 0.495950 0.060 Uiso 0.497(3) 1 calc R U P E 2
H10X H 0.548288 0.479354 0.555938 0.060 Uiso 0.497(3) 1 calc R U P E 2
H10Y H 0.569921 0.560923 0.551611 0.060 Uiso 0.497(3) 1 calc R U P E 2
O1T O 0.9676(5) 0.5073(10) 0.7371(10) 0.123(6) Uani 0.454(11) 1 d D U P C 2
C1T C 0.9901(6) 0.5691(10) 0.7093(10) 0.081(5) Uani 0.454(11) 1 d D U P C 2
H1TA H 0.993485 0.614645 0.734486 0.097 Uiso 0.454(11) 1 calc R U P C 2
H1TB H 0.978236 0.586531 0.673816 0.097 Uiso 0.454(11) 1 calc R U P C 2
C2T C 1.0271(6) 0.5286(13) 0.6981(16) 0.079(7) Uani 0.454(11) 1 d D U P C 2
H2TA H 1.044154 0.532148 0.730813 0.095 Uiso 0.454(11) 1 calc R U P C 2
H2TB H 1.039663 0.549895 0.664236 0.095 Uiso 0.454(11) 1 calc R U P C 2
C3T C 1.0134(5) 0.4458(9) 0.6886(8) 0.075(5) Uani 0.454(11) 1 d D U P C 2
H3TA H 1.010700 0.436101 0.647739 0.089 Uiso 0.454(11) 1 calc R U P C 2
H3TB H 1.032130 0.408565 0.703633 0.089 Uiso 0.454(11) 1 calc R U P C 2
C4T C 0.9803(5) 0.4342(10) 0.7144(9) 0.078(5) Uani 0.454(11) 1 d D U P C 2
H4TA H 0.983204 0.395528 0.745117 0.093 Uiso 0.454(11) 1 calc R U P C 2
H4TB H 0.961798 0.413810 0.687117 0.093 Uiso 0.454(11) 1 calc R U P C 2
N2A N 0.6376(5) 0.4593(12) 0.4751(7) 0.032(3) Uani 0.195(3) 1 d D U P F 3
H2A H 0.635885 0.402068 0.483026 0.039 Uiso 0.195(3) 1 calc R U P F 3
C117 C 0.6181(8) 0.4711(13) 0.4186(9) 0.042(4) Uani 0.195(3) 1 d D U P F 3
H117 H 0.591525 0.453690 0.422452 0.050 Uiso 0.195(3) 1 calc R U P F 3
C1A C 0.6182(9) 0.5574(12) 0.4028(11) 0.045(5) Uani 0.195(3) 1 d D U P F 3
H1AA H 0.606304 0.588324 0.433110 0.055 Uiso 0.195(3) 1 calc R U P F 3
H1AB H 0.644313 0.575845 0.398240 0.055 Uiso 0.195(3) 1 calc R U P F 3
C1B C 0.5969(10) 0.5685(16) 0.3480(11) 0.064(6) Uani 0.195(3) 1 d D U P F 3
H1BA H 0.570740 0.550628 0.352865 0.077 Uiso 0.195(3) 1 calc R U P F 3
H1BB H 0.596414 0.624587 0.338035 0.077 Uiso 0.195(3) 1 calc R U P F 3
C1C C 0.6154(11) 0.5225(15) 0.3012(11) 0.070(6) Uani 0.195(3) 1 d D U P F 3
H1CA H 0.641576 0.540113 0.295791 0.084 Uiso 0.195(3) 1 calc R U P F 3
H1CB H 0.601665 0.529760 0.265349 0.084 Uiso 0.195(3) 1 calc R U P F 3
C1D C 0.6145(10) 0.4373(14) 0.3190(11) 0.063(6) Uani 0.195(3) 1 d D U P F 3
H1DA H 0.588175 0.421270 0.325035 0.076 Uiso 0.195(3) 1 calc R U P F 3
H1DB H 0.624940 0.404788 0.288372 0.076 Uiso 0.195(3) 1 calc R U P F 3
C1E C 0.6365(11) 0.423(2) 0.3725(11) 0.049(4) Uani 0.195(3) 1 d D U P F 3
H1EA H 0.662940 0.439043 0.367443 0.059 Uiso 0.195(3) 1 calc R U P F 3
H1EB H 0.636002 0.366796 0.382436 0.059 Uiso 0.195(3) 1 calc R U P F 3
C1F C 0.6182(7) 0.500(2) 0.5250(9) 0.036(3) Uani 0.195(3) 1 d D U P F 3
H1F H 0.626209 0.555506 0.524872 0.043 Uiso 0.195(3) 1 calc R U P F 3
C1G C 0.5756(7) 0.498(2) 0.5213(12) 0.039(4) Uani 0.195(3) 1 d D U P F 3
H1GA H 0.567489 0.523773 0.486041 0.047 Uiso 0.195(3) 1 calc R U P F 3
H1GB H 0.566887 0.443128 0.520228 0.047 Uiso 0.195(3) 1 calc R U P F 3
C1H C 0.5583(8) 0.5391(18) 0.5712(11) 0.058(5) Uani 0.195(3) 1 d D U P F 3
H1HA H 0.530725 0.537943 0.567821 0.070 Uiso 0.195(3) 1 calc R U P F 3
H1HB H 0.566415 0.594382 0.571565 0.070 Uiso 0.195(3) 1 calc R U P F 3
C1I C 0.5701(8) 0.500(2) 0.6262(12) 0.063(5) Uani 0.195(3) 1 d D U P F 3
H1IA H 0.558567 0.526824 0.658777 0.075 Uiso 0.195(3) 1 calc R U P F 3
H1IB H 0.562092 0.444589 0.626507 0.075 Uiso 0.195(3) 1 calc R U P F 3
C1J C 0.6123(8) 0.506(2) 0.6287(12) 0.063(4) Uani 0.195(3) 1 d D U P F 3
H1JA H 0.621071 0.483565 0.664869 0.075 Uiso 0.195(3) 1 calc R U P F 3
H1JB H 0.619556 0.561578 0.627893 0.075 Uiso 0.195(3) 1 calc R U P F 3
C1K C 0.6314(9) 0.464(2) 0.5805(11) 0.050(4) Uani 0.195(3) 1 d D U P F 3
H1KA H 0.624978 0.407386 0.581470 0.060 Uiso 0.195(3) 1 calc R U P F 3
H1KB H 0.658911 0.468718 0.583967 0.060 Uiso 0.195(3) 1 calc R U P F 3
C1L C 0.6793(6) 0.477(3) 0.4726(17) 0.052(7) Uani 0.195(3) 1 d D U P F 3
H1LA H 0.690481 0.468924 0.509830 0.078 Uiso 0.195(3) 1 calc R U P F 3
H1LB H 0.691371 0.443069 0.445048 0.078 Uiso 0.195(3) 1 calc R U P F 3
H1LC H 0.682901 0.531948 0.461390 0.078 Uiso 0.195(3) 1 calc R U P F 3
C8A C 0.7422(8) 0.659(2) 0.3633(11) 0.074(8) Uani 0.243(13) 1 d D U P A 2
H8AA H 0.745109 0.602681 0.370311 0.111 Uiso 0.243(13) 1 calc R U P A 2
H8AB H 0.715827 0.673279 0.367754 0.111 Uiso 0.243(13) 1 calc R U P A 2
H8AC H 0.750368 0.670786 0.324850 0.111 Uiso 0.243(13) 1 calc R U P A 2
C9A C 0.7591(11) 0.7889(13) 0.3903(18) 0.087(10) Uani 0.243(13) 1 d D U P A 2
H9AA H 0.732358 0.800083 0.394205 0.131 Uiso 0.243(13) 1 calc R U P A 2
H9AB H 0.773449 0.823574 0.415037 0.131 Uiso 0.243(13) 1 calc R U P A 2
H9AC H 0.766775 0.797461 0.351080 0.131 Uiso 0.243(13) 1 calc R U P A 2
C10A C 0.8063(6) 0.677(3) 0.4029(17) 0.075(9) Uani 0.243(13) 1 d D U P A 2
H10D H 0.807395 0.622092 0.414342 0.112 Uiso 0.243(13) 1 calc R U P A 2
H10E H 0.815437 0.682121 0.364120 0.112 Uiso 0.243(13) 1 calc R U P A 2
H10F H 0.822111 0.708234 0.428077 0.112 Uiso 0.243(13) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.937(2) . ?
Cr1 F2 1.943(2) . ?
Cr1 F11 1.909(2) . ?
Cr1 O1 1.952(3) . ?
Cr1 O34 1.962(4) . ?
Cr1 O36 1.928(3) . ?
Cr2 F1 1.934(3) . ?
Cr2 F2 1.943(2) . ?
Cr2 F3 1.906(2) . ?
Cr2 O2 1.971(3) . ?
Cr2 O3 1.950(3) . ?
Cr2 O5 1.933(3) . ?
Cr3 F3 1.922(2) . ?
Cr3 F4 1.916(2) . ?
Cr3 O4 1.963(4) . ?
Cr3 O6 1.956(3) . ?
Cr3 O7 1.951(4) . ?
Cr3 O9 1.942(3) . ?
Cr4 F4 1.926(3) . ?
Cr4 F5 1.909(3) . ?
Cr4 O8 1.960(5) . ?
Cr4 O10 1.950(4) . ?
Cr4 O11 1.946(4) . ?
Cr4 O13 1.948(4) . ?
Cr5 F5 1.940(3) . ?
Cr5 F6 1.885(3) . ?
Cr5 O12 1.984(3) . ?
Cr5 O14 1.958(4) . ?
Cr5 O15 1.947(4) . ?
Cr5 O17 1.938(3) . ?
Cr7 F7 1.972(3) . ?
Cr7 F8 1.958(2) . ?
Cr7 F12 1.916(3) . ?
Cr7 O20 1.975(4) . ?
Cr7 O21 2.002(4) . ?
Cr7 O23 1.977(3) . ?
Cr8 F8 1.905(3) . ?
Cr8 F9 1.926(2) . ?
Cr8 O22 1.941(4) . ?
Cr8 O24 1.940(3) . ?
Cr8 O25 1.956(3) . ?
Cr8 O27 1.961(4) . ?
Cr9 F9 1.920(2) . ?
Cr9 F10 1.919(2) . ?
Cr9 O26 1.944(3) . ?
Cr9 O28 1.945(4) . ?
Cr9 O29 1.947(3) . ?
Cr9 O31 1.954(3) . ?
Cr10 F10 1.915(2) . ?
Cr10 F11 1.922(2) . ?
Cr10 O30 1.943(3) . ?
Cr10 O32 1.955(3) . ?
Cr10 O33 1.965(3) . ?
Cr10 O35 1.939(3) . ?
F6 Cr6 1.992(3) . ?
F6 Zn6 1.992(3) . ?
F7 Cr6 2.110(3) . ?
F7 Zn6 2.110(3) . ?
F12 Cr6 1.982(3) . ?
F12 Zn6 1.982(3) . ?
O1 C1 1.272(5) . ?
O2 C1 1.262(5) . ?
C1 C2 1.514(7) . ?
C2 C3 1.524(8) . ?
C2 C4 1.519(7) . ?
C2 C5 1.502(8) . ?
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 1.264(5) . ?
O4 C6 1.263(6) . ?
C6 C7 1.526(7) . ?
C7 C8 1.517(10) . ?
C7 C9 1.551(9) . ?
C7 C10 1.495(9) . ?
C7 C8A 1.562(17) . ?
C7 C9A 1.501(17) . ?
C7 C10A 1.507(17) . ?
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 1.279(5) . ?
O6 C11 1.251(5) . ?
C11 C12 1.509(6) . ?
C12 C13 1.529(7) . ?
C12 C14 1.525(7) . ?
C12 C15 1.516(7) . ?
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 C21 1.251(6) . ?
O8 C21 1.261(6) . ?
C21 C22 1.513(9) . ?
C22 C23 1.523(9) . ?
C22 C24 1.532(10) . ?
C22 C25 1.513(10) . ?
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 . ?
O9 C16 1.237(5) . ?
O10 C16 1.259(6) . ?
C16 C17 1.538(6) . ?
C17 C18 1.521(8) . ?
C17 C19 1.529(7) . ?
C17 C20 1.512(7) . ?
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 . ?
O11 C31 1.249(6) . ?
O12 C31 1.233(6) . ?
C31 C32 1.538(7) . ?
C32 C33 1.495(8) . ?
C32 C34 1.557(9) . ?
C32 C35 1.508(8) . ?
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 . ?
O13 C26 1.264(6) . ?
O14 C26 1.242(6) . ?
C26 C27 1.519(13) . ?
C26 C27A 1.58(3) . ?
C27 C28 1.526(14) . ?
C27 C29 1.514(13) . ?
C27 C30 1.532(14) . ?
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 . ?
O15 C41 1.262(6) . ?
O16 C41 1.265(6) . ?
O16 Cr6 1.992(4) . ?
O16 Zn6 1.992(4) . ?
C41 C42A 1.608(10) . ?
C41 C42 1.452(17) . ?
C42A C43A 1.547(12) . ?
C42A C44A 1.525(11) . ?
C42A C45A 1.514(12) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
O17 C36 1.259(5) . ?
O18 C36 1.250(5) . ?
O18 Cr6 2.000(3) . ?
O18 Zn6 2.000(3) . ?
C36 C37 1.517(6) . ?
C37 C38 1.543(8) . ?
C37 C39 1.510(8) . ?
C37 C40 1.525(6) . ?
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 . ?
O19 C46 1.244(6) . ?
O19 Cr6 2.007(4) . ?
O19 Zn6 2.007(4) . ?
O20 C46 1.268(6) . ?
C46 C47 1.573(14) . ?
C46 C47A 1.529(14) . ?
C47 C48 1.549(17) . ?
C47 C49 1.506(15) . ?
C47 C50 1.511(16) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O21 C56 1.252(6) . ?
O22 C56 1.254(6) . ?
C56 C57 1.527(7) . ?
C57 C58 1.493(8) . ?
C57 C59 1.515(7) . ?
C57 C60 1.532(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O23 C51 1.241(5) . ?
O24 C51 1.256(5) . ?
C51 C52 1.523(6) . ?
C52 C53 1.512(8) . ?
C52 C54 1.504(8) . ?
C52 C55 1.509(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O25 C66 1.257(6) . ?
O26 C66 1.265(6) . ?
C66 C67 1.527(16) . ?
C66 C67A 1.529(12) . ?
C67 C68 1.538(18) . ?
C67 C69 1.484(17) . ?
C67 C70 1.527(18) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O27 C61 1.252(6) . ?
O28 C61 1.267(6) . ?
C61 C62 1.538(14) . ?
C61 C62A 1.49(3) . ?
C62 C63 1.542(13) . ?
C62 C64 1.486(13) . ?
C62 C65 1.521(13) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O29 C71 1.252(5) . ?
O30 C71 1.265(5) . ?
C71 C72 1.535(16) . ?
C71 C72A 1.527(13) . ?
C72 C73 1.530(16) . ?
C72 C74 1.523(17) . ?
C72 C75 1.519(16) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O31 C76 1.251(5) . ?
O32 C76 1.260(5) . ?
C76 C77 1.517(7) . ?
C77 C78 1.512(8) . ?
C77 C79 1.540(8) . ?
C77 C80 1.515(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O33 C81 1.254(5) . ?
O34 C81 1.271(5) . ?
C81 C82 1.520(15) . ?
C81 C82A 1.536(13) . ?
C82 C83 1.545(16) . ?
C82 C84 1.503(16) . ?
C82 C85 1.488(16) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
O35 C86 1.267(5) . ?
O36 C86 1.259(5) . ?
C86 C87 1.513(6) . ?
C87 C88 1.519(6) . ?
C87 C89 1.535(7) . ?
C87 C90 1.533(6) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C42 C43 1.520(15) . ?
C42 C44 1.558(16) . ?
C42 C45 1.517(16) . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
C44 H44D 0.9800 . ?
C44 H44E 0.9800 . ?
C44 H44F 0.9800 . ?
C45 H45D 0.9800 . ?
C45 H45E 0.9800 . ?
C45 H45F 0.9800 . ?
C27A C28A 1.525(18) . ?
C27A C29A 1.528(17) . ?
C27A C30A 1.527(18) . ?
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 . ?
C62A C63A 1.546(18) . ?
C62A C64A 1.513(18) . ?
C62A C65A 1.502(18) . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C47A C48A 1.526(13) . ?
C47A C49A 1.505(14) . ?
C47A C50A 1.537(13) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C67A C68A 1.526(18) . ?
C67A C69A 1.478(19) . ?
C67A C70A 1.552(16) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C72A C73A 1.509(13) . ?
C72A C74A 1.532(13) . ?
C72A C75A 1.498(12) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C82A C83A 1.532(12) . ?
C82A C84A 1.502(12) . ?
C82A C85A 1.532(11) . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C85A H85D 0.9800 . ?
C85A H85E 0.9800 . ?
C85A H85F 0.9800 . ?
O1S C1S 1.427(15) . ?
O1S C4S 1.392(16) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.532(16) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.500(15) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.434(17) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
N2 H2 1.0000 . ?
N2 C104 1.534(15) . ?
N2 C110 1.511(13) . ?
N2 C116 1.508(14) . ?
C104 H104 1.0000 . ?
C104 C105 1.513(16) . ?
C104 C109 1.536(16) . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C105 C106 1.515(16) . ?
C106 H10I 0.9900 . ?
C106 H10J 0.9900 . ?
C106 C107 1.532(17) . ?
C107 H10K 0.9900 . ?
C107 H10L 0.9900 . ?
C107 C108 1.493(18) . ?
C108 H10M 0.9900 . ?
C108 H10N 0.9900 . ?
C108 C109 1.517(17) . ?
C109 H10O 0.9900 . ?
C109 H10P 0.9900 . ?
C110 H110 1.0000 . ?
C110 C111 1.513(15) . ?
C110 C115 1.536(16) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C111 C112 1.523(16) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C113 1.514(17) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C113 C114 1.529(16) . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
C114 C115 1.522(17) . ?
C115 H11I 0.9900 . ?
C115 H11J 0.9900 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
N1 H1 1.0000 . ?
N1 C91 1.524(11) . ?
N1 C97 1.529(10) . ?
N1 C103 1.506(11) . ?
C91 H91 1.0000 . ?
C91 C92 1.533(12) . ?
C91 C96 1.511(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.530(12) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.516(13) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.515(13) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.513(13) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97 1.0000 . ?
C97 C98 1.519(12) . ?
C97 C102 1.520(12) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.525(14) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.512(14) . ?
C100 H10Q 0.9900 . ?
C100 H10R 0.9900 . ?
C100 C101 1.515(14) . ?
C101 H10S 0.9900 . ?
C101 H10T 0.9900 . ?
C101 C102 1.518(13) . ?
C102 H10U 0.9900 . ?
C102 H10V 0.9900 . ?
C103 H10W 0.9800 . ?
C103 H10X 0.9800 . ?
C103 H10Y 0.9800 . ?
O1T C1T 1.48(2) . ?
O1T C4T 1.44(2) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.51(2) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.52(2) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.35(2) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
N2A H2A 1.0000 . ?
N2A C117 1.524(18) . ?
N2A C1F 1.535(18) . ?
N2A C1L 1.523(18) . ?
C117 H117 1.0000 . ?
C117 C1A 1.525(18) . ?
C117 C1E 1.521(19) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1B 1.518(19) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.515(19) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.520(19) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1E 1.514(19) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1F H1F 1.0000 . ?
C1F C1G 1.525(19) . ?
C1F C1K 1.529(19) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G C1H 1.511(18) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C1H C1I 1.525(19) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C1I C1J 1.512(19) . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C1J C1K 1.518(19) . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C1L H1LA 0.9800 . ?
C1L H1LB 0.9800 . ?
C1L H1LC 0.9800 . ?
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 . ?

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
F1 Cr1 F2 78.12(10) . . ?
F1 Cr1 O1 89.34(12) . . ?
F1 Cr1 O34 93.59(13) . . ?
F2 Cr1 O1 89.89(12) . . ?
F2 Cr1 O34 91.82(12) . . ?
F11 Cr1 F1 169.37(11) . . ?
F11 Cr1 F2 91.93(10) . . ?
F11 Cr1 O1 86.89(12) . . ?
F11 Cr1 O34 90.41(12) . . ?
F11 Cr1 O36 96.99(11) . . ?
O1 Cr1 O34 176.86(13) . . ?
O36 Cr1 F1 92.84(11) . . ?
O36 Cr1 F2 170.83(12) . . ?
O36 Cr1 O1 88.49(14) . . ?
O36 Cr1 O34 90.24(14) . . ?
F1 Cr2 F2 78.17(10) . . ?
F1 Cr2 O2 90.39(12) . . ?
F1 Cr2 O3 90.32(13) . . ?
F2 Cr2 O2 89.69(12) . . ?
F2 Cr2 O3 92.00(13) . . ?
F3 Cr2 F1 170.45(11) . . ?
F3 Cr2 F2 92.48(10) . . ?
F3 Cr2 O2 87.62(12) . . ?
F3 Cr2 O3 91.93(13) . . ?
F3 Cr2 O5 95.13(12) . . ?
O3 Cr2 O2 178.27(14) . . ?
O5 Cr2 F1 94.09(12) . . ?
O5 Cr2 F2 171.58(12) . . ?
O5 Cr2 O2 87.02(15) . . ?
O5 Cr2 O3 91.36(15) . . ?
F3 Cr3 O4 90.75(12) . . ?
F3 Cr3 O6 91.29(12) . . ?
F3 Cr3 O7 90.09(13) . . ?
F3 Cr3 O9 177.67(12) . . ?
F4 Cr3 F3 89.29(10) . . ?
F4 Cr3 O4 90.82(14) . . ?
F4 Cr3 O6 177.66(15) . . ?
F4 Cr3 O7 91.54(14) . . ?
F4 Cr3 O9 92.59(12) . . ?
O6 Cr3 O4 91.44(15) . . ?
O7 Cr3 O4 177.50(15) . . ?
O7 Cr3 O6 86.19(15) . . ?
O9 Cr3 O4 87.86(15) . . ?
O9 Cr3 O6 86.88(13) . . ?
O9 Cr3 O7 91.23(16) . . ?
F4 Cr4 O8 90.84(15) . . ?
F4 Cr4 O10 92.14(13) . . ?
F4 Cr4 O11 176.26(16) . . ?
F4 Cr4 O13 88.92(15) . . ?
F5 Cr4 F4 90.98(11) . . ?
F5 Cr4 O8 89.82(16) . . ?
F5 Cr4 O10 176.89(14) . . ?
F5 Cr4 O11 91.56(14) . . ?
F5 Cr4 O13 91.77(14) . . ?
O10 Cr4 O8 90.1(2) . . ?
O11 Cr4 O8 86.4(2) . . ?
O11 Cr4 O10 85.33(16) . . ?
O11 Cr4 O13 93.7(2) . . ?
O13 Cr4 O8 178.39(17) . . ?
O13 Cr4 O10 88.36(18) . . ?
F5 Cr5 O12 91.59(12) . . ?
F5 Cr5 O14 89.67(14) . . ?
F5 Cr5 O15 90.48(14) . . ?
F6 Cr5 F5 89.85(12) . . ?
F6 Cr5 O12 178.06(13) . . ?
F6 Cr5 O14 89.27(15) . . ?
F6 Cr5 O15 92.78(14) . . ?
F6 Cr5 O17 93.07(14) . . ?
O14 Cr5 O12 92.04(16) . . ?
O15 Cr5 O12 85.91(16) . . ?
O15 Cr5 O14 177.95(16) . . ?
O17 Cr5 F5 175.65(13) . . ?
O17 Cr5 O12 85.56(14) . . ?
O17 Cr5 O14 87.15(16) . . ?
O17 Cr5 O15 92.59(16) . . ?
F7 Cr7 O20 90.21(15) . . ?
F7 Cr7 O21 91.36(14) . . ?
F7 Cr7 O23 174.21(13) . . ?
F8 Cr7 F7 89.91(11) . . ?
F8 Cr7 O20 89.83(13) . . ?
F8 Cr7 O21 88.91(13) . . ?
F8 Cr7 O23 95.56(12) . . ?
F12 Cr7 F7 80.16(12) . . ?
F12 Cr7 F8 170.05(11) . . ?
F12 Cr7 O20 90.74(14) . . ?
F12 Cr7 O21 90.77(14) . . ?
F12 Cr7 O23 94.38(13) . . ?
O20 Cr7 O21 177.99(15) . . ?
O20 Cr7 O23 87.94(17) . . ?
O23 Cr7 O21 90.62(17) . . ?
F8 Cr8 F9 89.33(11) . . ?
F8 Cr8 O22 92.51(13) . . ?
F8 Cr8 O24 94.20(13) . . ?
F8 Cr8 O25 177.15(14) . . ?
F8 Cr8 O27 87.57(13) . . ?
F9 Cr8 O22 90.45(14) . . ?
F9 Cr8 O24 176.14(13) . . ?
F9 Cr8 O25 89.65(12) . . ?
F9 Cr8 O27 91.87(13) . . ?
O22 Cr8 O25 90.16(15) . . ?
O22 Cr8 O27 177.67(15) . . ?
O24 Cr8 O22 90.94(16) . . ?
O24 Cr8 O25 86.75(14) . . ?
O24 Cr8 O27 86.74(16) . . ?
O25 Cr8 O27 89.80(16) . . ?
F9 Cr9 O26 93.27(12) . . ?
F9 Cr9 O28 90.65(13) . . ?
F9 Cr9 O29 179.49(14) . . ?
F9 Cr9 O31 88.92(13) . . ?
F10 Cr9 F9 89.20(10) . . ?
F10 Cr9 O26 177.52(13) . . ?
F10 Cr9 O28 88.44(13) . . ?
F10 Cr9 O29 91.11(13) . . ?
F10 Cr9 O31 92.39(12) . . ?
O26 Cr9 O28 91.69(15) . . ?
O26 Cr9 O29 86.42(14) . . ?
O26 Cr9 O31 87.50(14) . . ?
O28 Cr9 O29 88.96(15) . . ?
O28 Cr9 O31 179.06(14) . . ?
O29 Cr9 O31 91.47(15) . . ?
F10 Cr10 F11 89.12(10) . . ?
F10 Cr10 O30 92.43(12) . . ?
F10 Cr10 O32 90.68(12) . . ?
F10 Cr10 O33 90.26(12) . . ?
F10 Cr10 O35 177.35(12) . . ?
F11 Cr10 O30 177.87(12) . . ?
F11 Cr10 O32 89.45(12) . . ?
F11 Cr10 O33 89.91(12) . . ?
F11 Cr10 O35 92.59(12) . . ?
O30 Cr10 O32 91.99(14) . . ?
O30 Cr10 O33 88.62(14) . . ?
O32 Cr10 O33 178.85(14) . . ?
O35 Cr10 O30 85.92(13) . . ?
O35 Cr10 O32 87.31(14) . . ?
O35 Cr10 O33 91.77(14) . . ?
Cr2 F1 Cr1 99.82(11) . . ?
Cr1 F2 Cr2 99.33(10) . . ?
Cr2 F3 Cr3 123.42(12) . . ?
Cr3 F4 Cr4 123.77(15) . . ?
Cr4 F5 Cr5 123.79(14) . . ?
Cr5 F6 Cr6 119.07(14) . . ?
Cr5 F6 Zn6 119.07(14) . . ?
Cr7 F7 Cr6 96.45(11) . . ?
Cr7 F7 Zn6 96.45(11) . . ?
Cr8 F8 Cr7 122.15(13) . . ?
Cr9 F9 Cr8 122.19(14) . . ?
Cr10 F10 Cr9 123.22(13) . . ?
Cr1 F11 Cr10 121.89(12) . . ?
Cr7 F12 Cr6 102.72(11) . . ?
Cr7 F12 Zn6 102.72(11) . . ?
C1 O1 Cr1 129.2(3) . . ?
C1 O2 Cr2 127.7(3) . . ?
O1 C1 C2 117.5(4) . . ?
O2 C1 O1 124.3(4) . . ?
O2 C1 C2 118.2(4) . . ?
C1 C2 C3 105.0(5) . . ?
C1 C2 C4 109.5(5) . . ?
C4 C2 C3 108.6(6) . . ?
C5 C2 C1 111.1(4) . . ?
C5 C2 C3 110.1(6) . . ?
C5 C2 C4 112.3(6) . . ?
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 Cr2 130.4(3) . . ?
C6 O4 Cr3 136.5(3) . . ?
O3 C6 C7 117.4(4) . . ?
O4 C6 O3 125.3(5) . . ?
O4 C6 C7 117.3(4) . . ?
C6 C7 C9 103.0(5) . . ?
C6 C7 C8A 104.2(12) . . ?
C8 C7 C6 111.4(5) . . ?
C8 C7 C9 107.8(7) . . ?
C10 C7 C6 111.7(6) . . ?
C10 C7 C8 113.3(7) . . ?
C10 C7 C9 108.9(7) . . ?
C9A C7 C6 111.0(14) . . ?
C9A C7 C8A 103(2) . . ?
C9A C7 C10A 117(2) . . ?
C10A C7 C6 111.1(15) . . ?
C10A C7 C8A 109(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 Cr2 133.0(3) . . ?
C11 O6 Cr3 134.5(3) . . ?
O5 C11 C12 116.7(4) . . ?
O6 C11 O5 124.4(4) . . ?
O6 C11 C12 118.9(4) . . ?
C11 C12 C13 110.5(4) . . ?
C11 C12 C14 105.8(4) . . ?
C11 C12 C15 110.2(4) . . ?
C14 C12 C13 109.8(4) . . ?
C15 C12 C13 110.4(5) . . ?
C15 C12 C14 110.1(5) . . ?
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 . . ?
C21 O7 Cr3 136.6(4) . . ?
C21 O8 Cr4 132.0(4) . . ?
O7 C21 O8 124.7(5) . . ?
O7 C21 C22 117.7(5) . . ?
O8 C21 C22 117.4(5) . . ?
C21 C22 C23 111.8(6) . . ?
C21 C22 C24 104.8(6) . . ?
C21 C22 C25 111.6(7) . . ?
C23 C22 C24 109.4(7) . . ?
C25 C22 C23 113.6(8) . . ?
C25 C22 C24 105.1(8) . . ?
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 . . ?
C16 O9 Cr3 132.1(3) . . ?
C16 O10 Cr4 136.0(3) . . ?
O9 C16 O10 125.5(4) . . ?
O9 C16 C17 116.4(4) . . ?
O10 C16 C17 118.0(4) . . ?
C18 C17 C16 106.8(5) . . ?
C18 C17 C19 110.3(5) . . ?
C19 C17 C16 107.0(4) . . ?
C20 C17 C16 110.8(4) . . ?
C20 C17 C18 110.2(5) . . ?
C20 C17 C19 111.6(5) . . ?
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 . . ?
C31 O11 Cr4 132.4(4) . . ?
C31 O12 Cr5 134.5(3) . . ?
O11 C31 C32 115.5(4) . . ?
O12 C31 O11 126.1(5) . . ?
O12 C31 C32 118.3(4) . . ?
C31 C32 C34 106.7(5) . . ?
C33 C32 C31 109.0(5) . . ?
C33 C32 C34 108.2(7) . . ?
C33 C32 C35 113.3(6) . . ?
C35 C32 C31 110.2(5) . . ?
C35 C32 C34 109.1(6) . . ?
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 . . ?
C26 O13 Cr4 135.1(3) . . ?
C26 O14 Cr5 133.7(4) . . ?
O13 C26 C27 118.2(7) . . ?
O13 C26 C27A 116.9(10) . . ?
O14 C26 O13 124.9(5) . . ?
O14 C26 C27 116.9(7) . . ?
O14 C26 C27A 117.0(10) . . ?
C26 C27 C28 108.0(13) . . ?
C26 C27 C30 106.8(9) . . ?
C28 C27 C30 113.0(13) . . ?
C29 C27 C26 106.6(10) . . ?
C29 C27 C28 112.0(14) . . ?
C29 C27 C30 110.1(13) . . ?
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 . . ?
C41 O15 Cr5 136.9(4) . . ?
C41 O16 Cr6 126.6(3) . . ?
C41 O16 Zn6 126.6(3) . . ?
O15 C41 O16 125.1(5) . . ?
O15 C41 C42A 114.2(5) . . ?
O15 C41 C42 113.6(7) . . ?
O16 C41 C42A 119.6(5) . . ?
O16 C41 C42 116.8(7) . . ?
C43A C42A C41 108.7(7) . . ?
C44A C42A C41 109.1(9) . . ?
C44A C42A C43A 109.0(10) . . ?
C45A C42A C41 110.4(8) . . ?
C45A C42A C43A 107.4(9) . . ?
C45A C42A C44A 112.2(9) . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42A C44A H44A 109.5 . . ?
C42A C44A H44B 109.5 . . ?
C42A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42A C45A H45A 109.5 . . ?
C42A C45A H45B 109.5 . . ?
C42A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C36 O17 Cr5 134.2(3) . . ?
C36 O18 Cr6 129.2(3) . . ?
C36 O18 Zn6 129.2(3) . . ?
O17 C36 C37 115.4(4) . . ?
O18 C36 O17 125.3(4) . . ?
O18 C36 C37 119.3(4) . . ?
C36 C37 C38 108.3(4) . . ?
C36 C37 C40 111.9(4) . . ?
C39 C37 C36 106.3(5) . . ?
C39 C37 C38 110.6(7) . . ?
C39 C37 C40 109.0(5) . . ?
C40 C37 C38 110.7(5) . . ?
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 . . ?
C46 O19 Cr6 128.2(4) . . ?
C46 O19 Zn6 128.2(4) . . ?
C46 O20 Cr7 127.4(3) . . ?
O19 C46 O20 126.1(5) . . ?
O19 C46 C47 116.6(8) . . ?
O19 C46 C47A 116.6(6) . . ?
O20 C46 C47 116.0(8) . . ?
O20 C46 C47A 116.6(6) . . ?
C48 C47 C46 107.4(18) . . ?
C49 C47 C46 113.0(10) . . ?
C49 C47 C48 105.2(16) . . ?
C49 C47 C50 112.1(16) . . ?
C50 C47 C46 112.1(13) . . ?
C50 C47 C48 106.4(17) . . ?
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 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 O21 Cr7 135.0(3) . . ?
C56 O22 Cr8 132.2(3) . . ?
O21 C56 O22 125.6(5) . . ?
O21 C56 C57 117.2(4) . . ?
O22 C56 C57 117.1(4) . . ?
C56 C57 C60 110.7(4) . . ?
C58 C57 C56 111.2(4) . . ?
C58 C57 C59 111.1(5) . . ?
C58 C57 C60 110.6(5) . . ?
C59 C57 C56 105.1(4) . . ?
C59 C57 C60 108.0(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C51 O23 Cr7 131.8(3) . . ?
C51 O24 Cr8 136.9(3) . . ?
O23 C51 O24 125.5(4) . . ?
O23 C51 C52 118.0(4) . . ?
O24 C51 C52 116.5(4) . . ?
C53 C52 C51 109.8(5) . . ?
C54 C52 C51 106.9(4) . . ?
C54 C52 C53 109.6(7) . . ?
C54 C52 C55 110.1(5) . . ?
C55 C52 C51 110.2(4) . . ?
C55 C52 C53 110.3(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C66 O25 Cr8 128.1(3) . . ?
C66 O26 Cr9 133.7(3) . . ?
O25 C66 O26 125.4(4) . . ?
O25 C66 C67 122.5(9) . . ?
O25 C66 C67A 114.9(7) . . ?
O26 C66 C67 112.0(9) . . ?
O26 C66 C67A 119.6(7) . . ?
C66 C67 C68 113.1(15) . . ?
C66 C67 C70 106.1(14) . . ?
C69 C67 C66 110.8(15) . . ?
C69 C67 C68 109.4(19) . . ?
C69 C67 C70 111.5(18) . . ?
C70 C67 C68 105.8(17) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C61 O27 Cr8 133.8(3) . . ?
C61 O28 Cr9 127.0(3) . . ?
O27 C61 O28 125.4(5) . . ?
O27 C61 C62 117.5(6) . . ?
O27 C61 C62A 119.4(9) . . ?
O28 C61 C62 117.0(6) . . ?
O28 C61 C62A 115.2(9) . . ?
C61 C62 C63 110.4(10) . . ?
C64 C62 C61 105.4(10) . . ?
C64 C62 C63 109.2(12) . . ?
C64 C62 C65 110.1(11) . . ?
C65 C62 C61 111.0(10) . . ?
C65 C62 C63 110.5(10) . . ?
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 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C71 O29 Cr9 130.5(3) . . ?
C71 O30 Cr10 135.4(3) . . ?
O29 C71 O30 125.2(4) . . ?
O29 C71 C72 118.3(7) . . ?
O29 C71 C72A 117.2(6) . . ?
O30 C71 C72 116.3(7) . . ?
O30 C71 C72A 117.4(6) . . ?
C73 C72 C71 109.8(12) . . ?
C74 C72 C71 106.0(12) . . ?
C74 C72 C73 109.0(15) . . ?
C75 C72 C71 108.5(11) . . ?
C75 C72 C73 112.6(14) . . ?
C75 C72 C74 110.7(14) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 O31 Cr9 134.6(3) . . ?
C76 O32 Cr10 129.9(3) . . ?
O31 C76 O32 126.0(4) . . ?
O31 C76 C77 116.8(4) . . ?
O32 C76 C77 117.2(4) . . ?
C76 C77 C79 106.6(5) . . ?
C78 C77 C76 107.6(5) . . ?
C78 C77 C79 109.3(6) . . ?
C78 C77 C80 111.0(6) . . ?
C80 C77 C76 111.7(4) . . ?
C80 C77 C79 110.4(6) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 O33 Cr10 136.4(3) . . ?
C81 O34 Cr1 127.5(3) . . ?
O33 C81 O34 125.9(4) . . ?
O33 C81 C82 115.2(8) . . ?
O33 C81 C82A 117.0(5) . . ?
O34 C81 C82 118.2(8) . . ?
O34 C81 C82A 116.8(5) . . ?
C81 C82 C83 107.3(12) . . ?
C84 C82 C81 113.3(14) . . ?
C84 C82 C83 107.5(15) . . ?
C85 C82 C81 109.2(13) . . ?
C85 C82 C83 108.1(16) . . ?
C85 C82 C84 111.2(16) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 O35 Cr10 131.2(3) . . ?
C86 O36 Cr1 133.4(3) . . ?
O35 C86 C87 117.5(4) . . ?
O36 C86 O35 124.5(4) . . ?
O36 C86 C87 117.9(4) . . ?
C86 C87 C88 111.0(4) . . ?
C86 C87 C89 104.3(4) . . ?
C86 C87 C90 109.6(4) . . ?
C88 C87 C89 110.8(5) . . ?
C88 C87 C90 110.7(4) . . ?
C90 C87 C89 110.3(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
F6 Cr6 F7 87.97(11) . . ?
F6 Cr6 O18 97.85(12) . . ?
F6 Cr6 O19 88.45(15) . . ?
F12 Cr6 F6 163.28(11) . . ?
F12 Cr6 F7 75.38(11) . . ?
F12 Cr6 O16 92.28(14) . . ?
F12 Cr6 O18 98.60(12) . . ?
F12 Cr6 O19 89.40(14) . . ?
O16 Cr6 F6 90.26(15) . . ?
O16 Cr6 F7 93.66(14) . . ?
O16 Cr6 O18 91.32(15) . . ?
O16 Cr6 O19 177.97(14) . . ?
O18 Cr6 F7 172.33(13) . . ?
O18 Cr6 O19 87.30(15) . . ?
O19 Cr6 F7 87.87(14) . . ?
C41 C42 C43 115.2(12) . . ?
C41 C42 C44 109.9(13) . . ?
C41 C42 C45 102.8(14) . . ?
C43 C42 C44 107.4(16) . . ?
C45 C42 C43 109.5(14) . . ?
C45 C42 C44 112.2(15) . . ?
C42 C43 H43D 109.5 . . ?
C42 C43 H43E 109.5 . . ?
C42 C43 H43F 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C42 C44 H44D 109.5 . . ?
C42 C44 H44E 109.5 . . ?
C42 C44 H44F 109.5 . . ?
H44D C44 H44E 109.5 . . ?
H44D C44 H44F 109.5 . . ?
H44E C44 H44F 109.5 . . ?
C42 C45 H45D 109.5 . . ?
C42 C45 H45E 109.5 . . ?
C42 C45 H45F 109.5 . . ?
H45D C45 H45E 109.5 . . ?
H45D C45 H45F 109.5 . . ?
H45E C45 H45F 109.5 . . ?
C28A C27A C26 114(2) . . ?
C28A C27A C29A 109(2) . . ?
C28A C27A C30A 108(2) . . ?
C29A C27A C26 106.5(18) . . ?
C30A C27A C26 110.8(18) . . ?
C30A C27A C29A 108.2(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 . . ?
C61 C62A C63A 104.0(19) . . ?
C61 C62A C64A 111.5(18) . . ?
C61 C62A C65A 108.7(17) . . ?
C64A C62A C63A 109(2) . . ?
C65A C62A C63A 114(2) . . ?
C65A C62A C64A 110.0(18) . . ?
C62A C63A H63D 109.5 . . ?
C62A C63A H63E 109.5 . . ?
C62A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62A C64A H64D 109.5 . . ?
C62A C64A H64E 109.5 . . ?
C62A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C62A C65A H65D 109.5 . . ?
C62A C65A H65E 109.5 . . ?
C62A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
F6 Zn6 F7 87.97(11) . . ?
F6 Zn6 O18 97.85(12) . . ?
F6 Zn6 O19 88.45(15) . . ?
F12 Zn6 F6 163.28(11) . . ?
F12 Zn6 F7 75.38(11) . . ?
F12 Zn6 O16 92.28(14) . . ?
F12 Zn6 O18 98.60(12) . . ?
F12 Zn6 O19 89.40(14) . . ?
O16 Zn6 F6 90.26(15) . . ?
O16 Zn6 F7 93.66(14) . . ?
O16 Zn6 O18 91.32(15) . . ?
O16 Zn6 O19 177.97(14) . . ?
O18 Zn6 F7 172.33(13) . . ?
O18 Zn6 O19 87.30(15) . . ?
O19 Zn6 F7 87.87(14) . . ?
C46 C47A C50A 111.7(10) . . ?
C48A C47A C46 110.6(11) . . ?
C48A C47A C50A 110.4(11) . . ?
C49A C47A C46 103.0(9) . . ?
C49A C47A C48A 113.2(14) . . ?
C49A C47A C50A 107.8(12) . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C50A H50D 109.5 . . ?
C47A C50A H50E 109.5 . . ?
C47A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C66 C67A C70A 107.4(9) . . ?
C68A C67A C66 105.1(10) . . ?
C68A C67A C70A 110.0(13) . . ?
C69A C67A C66 111.2(10) . . ?
C69A C67A C68A 112.1(10) . . ?
C69A C67A C70A 110.8(13) . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67A C69A H69D 109.5 . . ?
C67A C69A H69E 109.5 . . ?
C67A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67A C70A H70D 109.5 . . ?
C67A C70A H70E 109.5 . . ?
C67A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C71 C72A C74A 105.1(8) . . ?
C73A C72A C71 107.9(9) . . ?
C73A C72A C74A 108.1(11) . . ?
C75A C72A C71 111.5(9) . . ?
C75A C72A C73A 113.4(10) . . ?
C75A C72A C74A 110.3(10) . . ?
C72A C73A H73D 109.5 . . ?
C72A C73A H73E 109.5 . . ?
C72A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C72A C74A H74D 109.5 . . ?
C72A C74A H74E 109.5 . . ?
C72A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C72A C75A H75D 109.5 . . ?
C72A C75A H75E 109.5 . . ?
C72A C75A H75F 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C83A C82A C81 106.5(9) . . ?
C83A C82A C85A 108.7(9) . . ?
C84A C82A C81 107.6(7) . . ?
C84A C82A C83A 113.6(11) . . ?
C84A C82A C85A 109.2(9) . . ?
C85A C82A C81 111.3(8) . . ?
C82A C83A H83D 109.5 . . ?
C82A C83A H83E 109.5 . . ?
C82A C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C82A C84A H84D 109.5 . . ?
C82A C84A H84E 109.5 . . ?
C82A C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C82A C85A H85D 109.5 . . ?
C82A C85A H85E 109.5 . . ?
C82A C85A H85F 109.5 . . ?
H85D C85A H85E 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
C4S O1S C1S 109.3(11) . . ?
O1S C1S H1SA 110.9 . . ?
O1S C1S H1SB 110.9 . . ?
O1S C1S C2S 104.3(11) . . ?
H1SA C1S H1SB 108.9 . . ?
C2S C1S H1SA 110.9 . . ?
C2S C1S H1SB 110.9 . . ?
C1S C2S H2SA 111.8 . . ?
C1S C2S H2SB 111.8 . . ?
H2SA C2S H2SB 109.5 . . ?
C3S C2S C1S 100.1(12) . . ?
C3S C2S H2SA 111.8 . . ?
C3S C2S H2SB 111.8 . . ?
C2S C3S H3SA 111.0 . . ?
C2S C3S H3SB 111.0 . . ?
H3SA C3S H3SB 109.0 . . ?
C4S C3S C2S 103.6(15) . . ?
C4S C3S H3SA 111.0 . . ?
C4S C3S H3SB 111.0 . . ?
O1S C4S C3S 108.3(13) . . ?
O1S C4S H4SA 110.0 . . ?
O1S C4S H4SB 110.0 . . ?
C3S C4S H4SA 110.0 . . ?
C3S C4S H4SB 110.0 . . ?
H4SA C4S H4SB 108.4 . . ?
C104 N2 H2 105.8 . . ?
C110 N2 H2 105.8 . . ?
C110 N2 C104 113.8(10) . . ?
C116 N2 H2 105.8 . . ?
C116 N2 C104 111.2(10) . . ?
C116 N2 C110 113.6(10) . . ?
N2 C104 H104 108.1 . . ?
N2 C104 C109 107.7(12) . . ?
C105 C104 N2 111.7(12) . . ?
C105 C104 H104 108.1 . . ?
C105 C104 C109 113.0(16) . . ?
C109 C104 H104 108.1 . . ?
C104 C105 H10G 109.9 . . ?
C104 C105 H10H 109.9 . . ?
C104 C105 C106 108.8(14) . . ?
H10G C105 H10H 108.3 . . ?
C106 C105 H10G 109.9 . . ?
C106 C105 H10H 109.9 . . ?
C105 C106 H10I 109.3 . . ?
C105 C106 H10J 109.3 . . ?
C105 C106 C107 111.5(15) . . ?
H10I C106 H10J 108.0 . . ?
C107 C106 H10I 109.3 . . ?
C107 C106 H10J 109.3 . . ?
C106 C107 H10K 109.8 . . ?
C106 C107 H10L 109.8 . . ?
H10K C107 H10L 108.3 . . ?
C108 C107 C106 109.3(17) . . ?
C108 C107 H10K 109.8 . . ?
C108 C107 H10L 109.8 . . ?
C107 C108 H10M 109.0 . . ?
C107 C108 H10N 109.0 . . ?
C107 C108 C109 113.0(17) . . ?
H10M C108 H10N 107.8 . . ?
C109 C108 H10M 109.0 . . ?
C109 C108 H10N 109.0 . . ?
C104 C109 H10O 110.3 . . ?
C104 C109 H10P 110.3 . . ?
C108 C109 C104 106.9(14) . . ?
C108 C109 H10O 110.3 . . ?
C108 C109 H10P 110.3 . . ?
H10O C109 H10P 108.6 . . ?
N2 C110 H110 107.6 . . ?
N2 C110 C111 112.9(10) . . ?
N2 C110 C115 111.4(11) . . ?
C111 C110 H110 107.6 . . ?
C111 C110 C115 109.4(15) . . ?
C115 C110 H110 107.6 . . ?
C110 C111 H11A 110.0 . . ?
C110 C111 H11B 110.0 . . ?
C110 C111 C112 108.5(13) . . ?
H11A C111 H11B 108.4 . . ?
C112 C111 H11A 110.0 . . ?
C112 C111 H11B 110.0 . . ?
C111 C112 H11C 108.8 . . ?
C111 C112 H11D 108.8 . . ?
H11C C112 H11D 107.7 . . ?
C113 C112 C111 113.7(16) . . ?
C113 C112 H11C 108.8 . . ?
C113 C112 H11D 108.8 . . ?
C112 C113 H11E 110.3 . . ?
C112 C113 H11F 110.3 . . ?
C112 C113 C114 107.2(15) . . ?
H11E C113 H11F 108.5 . . ?
C114 C113 H11E 110.3 . . ?
C114 C113 H11F 110.3 . . ?
C113 C114 H11G 110.1 . . ?
C113 C114 H11H 110.1 . . ?
H11G C114 H11H 108.4 . . ?
C115 C114 C113 108.0(16) . . ?
C115 C114 H11G 110.1 . . ?
C115 C114 H11H 110.1 . . ?
C110 C115 H11I 109.7 . . ?
C110 C115 H11J 109.7 . . ?
C114 C115 C110 109.7(15) . . ?
C114 C115 H11I 109.7 . . ?
C114 C115 H11J 109.7 . . ?
H11I C115 H11J 108.2 . . ?
N2 C116 H11K 109.5 . . ?
N2 C116 H11L 109.5 . . ?
N2 C116 H11M 109.5 . . ?
H11K C116 H11L 109.5 . . ?
H11K C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
C91 N1 H1 104.9 . . ?
C91 N1 C97 115.5(7) . . ?
C97 N1 H1 104.9 . . ?
C103 N1 H1 104.9 . . ?
C103 N1 C91 114.2(8) . . ?
C103 N1 C97 111.3(8) . . ?
N1 C91 H91 107.8 . . ?
N1 C91 C92 110.3(8) . . ?
C92 C91 H91 107.8 . . ?
C96 C91 N1 112.5(7) . . ?
C96 C91 H91 107.8 . . ?
C96 C91 C92 110.5(9) . . ?
C91 C92 H92A 110.0 . . ?
C91 C92 H92B 110.0 . . ?
H92A C92 H92B 108.4 . . ?
C93 C92 C91 108.4(9) . . ?
C93 C92 H92A 110.0 . . ?
C93 C92 H92B 110.0 . . ?
C92 C93 H93A 109.4 . . ?
C92 C93 H93B 109.4 . . ?
H93A C93 H93B 108.0 . . ?
C94 C93 C92 111.1(9) . . ?
C94 C93 H93A 109.4 . . ?
C94 C93 H93B 109.4 . . ?
C93 C94 H94A 109.3 . . ?
C93 C94 H94B 109.3 . . ?
H94A C94 H94B 108.0 . . ?
C95 C94 C93 111.4(10) . . ?
C95 C94 H94A 109.3 . . ?
C95 C94 H94B 109.3 . . ?
C94 C95 H95A 109.3 . . ?
C94 C95 H95B 109.3 . . ?
H95A C95 H95B 108.0 . . ?
C96 C95 C94 111.6(9) . . ?
C96 C95 H95A 109.3 . . ?
C96 C95 H95B 109.3 . . ?
C91 C96 C95 109.4(9) . . ?
C91 C96 H96A 109.8 . . ?
C91 C96 H96B 109.8 . . ?
C95 C96 H96A 109.8 . . ?
C95 C96 H96B 109.8 . . ?
H96A C96 H96B 108.2 . . ?
N1 C97 H97 106.9 . . ?
C98 C97 N1 113.4(8) . . ?
C98 C97 H97 106.9 . . ?
C98 C97 C102 112.1(10) . . ?
C102 C97 N1 110.1(8) . . ?
C102 C97 H97 106.9 . . ?
C97 C98 H98A 110.0 . . ?
C97 C98 H98B 110.0 . . ?
C97 C98 C99 108.7(10) . . ?
H98A C98 H98B 108.3 . . ?
C99 C98 H98A 110.0 . . ?
C99 C98 H98B 110.0 . . ?
C98 C99 H99A 108.8 . . ?
C98 C99 H99B 108.8 . . ?
H99A C99 H99B 107.6 . . ?
C100 C99 C98 114.0(10) . . ?
C100 C99 H99A 108.8 . . ?
C100 C99 H99B 108.8 . . ?
C99 C100 H10Q 109.6 . . ?
C99 C100 H10R 109.6 . . ?
C99 C100 C101 110.4(11) . . ?
H10Q C100 H10R 108.1 . . ?
C101 C100 H10Q 109.6 . . ?
C101 C100 H10R 109.6 . . ?
C100 C101 H10S 109.3 . . ?
C100 C101 H10T 109.3 . . ?
C100 C101 C102 111.8(10) . . ?
H10S C101 H10T 107.9 . . ?
C102 C101 H10S 109.3 . . ?
C102 C101 H10T 109.3 . . ?
C97 C102 H10U 109.2 . . ?
C97 C102 H10V 109.2 . . ?
C101 C102 C97 112.2(9) . . ?
C101 C102 H10U 109.2 . . ?
C101 C102 H10V 109.2 . . ?
H10U C102 H10V 107.9 . . ?
N1 C103 H10W 109.5 . . ?
N1 C103 H10X 109.5 . . ?
N1 C103 H10Y 109.5 . . ?
H10W C103 H10X 109.5 . . ?
H10W C103 H10Y 109.5 . . ?
H10X C103 H10Y 109.5 . . ?
C4T O1T C1T 106.6(15) . . ?
O1T C1T H1TA 111.2 . . ?
O1T C1T H1TB 111.2 . . ?
O1T C1T C2T 102.9(15) . . ?
H1TA C1T H1TB 109.1 . . ?
C2T C1T H1TA 111.2 . . ?
C2T C1T H1TB 111.2 . . ?
C1T C2T H2TA 111.8 . . ?
C1T C2T H2TB 111.8 . . ?
C1T C2T C3T 100.0(14) . . ?
H2TA C2T H2TB 109.5 . . ?
C3T C2T H2TA 111.8 . . ?
C3T C2T H2TB 111.8 . . ?
C2T C3T H3TA 109.5 . . ?
C2T C3T H3TB 109.5 . . ?
H3TA C3T H3TB 108.1 . . ?
C4T C3T C2T 110.7(16) . . ?
C4T C3T H3TA 109.5 . . ?
C4T C3T H3TB 109.5 . . ?
O1T C4T H4TA 110.0 . . ?
O1T C4T H4TB 110.0 . . ?
C3T C4T O1T 108.5(15) . . ?
C3T C4T H4TA 110.0 . . ?
C3T C4T H4TB 110.0 . . ?
H4TA C4T H4TB 108.4 . . ?
C117 N2A H2A 105.5 . . ?
C117 N2A C1F 114.4(17) . . ?
C1F N2A H2A 105.5 . . ?
C1L N2A H2A 105.5 . . ?
C1L N2A C117 112.7(19) . . ?
C1L N2A C1F 112(2) . . ?
N2A C117 H117 108.3 . . ?
N2A C117 C1A 110.2(17) . . ?
C1A C117 H117 108.3 . . ?
C1E C117 N2A 111.3(18) . . ?
C1E C117 H117 108.3 . . ?
C1E C117 C1A 110(2) . . ?
C117 C1A H1AA 109.8 . . ?
C117 C1A H1AB 109.8 . . ?
H1AA C1A H1AB 108.3 . . ?
C1B C1A C117 109.3(19) . . ?
C1B C1A H1AA 109.8 . . ?
C1B C1A H1AB 109.8 . . ?
C1A C1B H1BA 109.6 . . ?
C1A C1B H1BB 109.6 . . ?
H1BA C1B H1BB 108.2 . . ?
C1C C1B C1A 110(2) . . ?
C1C C1B H1BA 109.6 . . ?
C1C C1B H1BB 109.6 . . ?
C1B C1C H1CA 110.4 . . ?
C1B C1C H1CB 110.4 . . ?
C1B C1C C1D 107(2) . . ?
H1CA C1C H1CB 108.6 . . ?
C1D C1C H1CA 110.4 . . ?
C1D C1C H1CB 110.4 . . ?
C1C C1D H1DA 109.1 . . ?
C1C C1D H1DB 109.1 . . ?
H1DA C1D H1DB 107.9 . . ?
C1E C1D C1C 112(2) . . ?
C1E C1D H1DA 109.1 . . ?
C1E C1D H1DB 109.1 . . ?
C117 C1E H1EA 110.4 . . ?
C117 C1E H1EB 110.4 . . ?
C1D C1E C117 107(2) . . ?
C1D C1E H1EA 110.4 . . ?
C1D C1E H1EB 110.4 . . ?
H1EA C1E H1EB 108.6 . . ?
N2A C1F H1F 107.5 . . ?
C1G C1F N2A 113.4(19) . . ?
C1G C1F H1F 107.5 . . ?
C1G C1F C1K 110(2) . . ?
C1K C1F N2A 110(2) . . ?
C1K C1F H1F 107.5 . . ?
C1F C1G H1GA 109.5 . . ?
C1F C1G H1GB 109.5 . . ?
H1GA C1G H1GB 108.1 . . ?
C1H C1G C1F 111(2) . . ?
C1H C1G H1GA 109.5 . . ?
C1H C1G H1GB 109.5 . . ?
C1G C1H H1HA 109.5 . . ?
C1G C1H H1HB 109.5 . . ?
C1G C1H C1I 111(2) . . ?
H1HA C1H H1HB 108.1 . . ?
C1I C1H H1HA 109.5 . . ?
C1I C1H H1HB 109.5 . . ?
C1H C1I H1IA 110.5 . . ?
C1H C1I H1IB 110.5 . . ?
H1IA C1I H1IB 108.7 . . ?
C1J C1I C1H 106(2) . . ?
C1J C1I H1IA 110.5 . . ?
C1J C1I H1IB 110.5 . . ?
C1I C1J H1JA 109.0 . . ?
C1I C1J H1JB 109.0 . . ?
C1I C1J C1K 113(2) . . ?
H1JA C1J H1JB 107.8 . . ?
C1K C1J H1JA 109.0 . . ?
C1K C1J H1JB 109.0 . . ?
C1F C1K H1KA 110.0 . . ?
C1F C1K H1KB 110.0 . . ?
C1J C1K C1F 109(2) . . ?
C1J C1K H1KA 110.0 . . ?
C1J C1K H1KB 110.0 . . ?
H1KA C1K H1KB 108.3 . . ?
N2A C1L H1LA 109.5 . . ?
N2A C1L H1LB 109.5 . . ?
N2A C1L H1LC 109.5 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C1 O2 -1.0(6) . . . . ?
Cr1 O1 C1 C2 176.9(3) . . . . ?
Cr1 O34 C81 O33 -13.5(7) . . . . ?
Cr1 O34 C81 C82 176.2(8) . . . . ?
Cr1 O34 C81 C82A 159.8(5) . . . . ?
Cr1 O36 C86 O35 -13.2(7) . . . . ?
Cr1 O36 C86 C87 170.5(3) . . . . ?
Cr2 O2 C1 O1 2.6(6) . . . . ?
Cr2 O2 C1 C2 -175.3(3) . . . . ?
Cr2 O3 C6 O4 14.8(7) . . . . ?
Cr2 O3 C6 C7 -163.7(3) . . . . ?
Cr2 O5 C11 O6 17.7(8) . . . . ?
Cr2 O5 C11 C12 -164.0(3) . . . . ?
Cr3 O4 C6 O3 0.0(8) . . . . ?
Cr3 O4 C6 C7 178.4(3) . . . . ?
Cr3 O6 C11 O5 1.0(8) . . . . ?
Cr3 O6 C11 C12 -177.3(4) . . . . ?
Cr3 O7 C21 O8 0.6(9) . . . . ?
Cr3 O7 C21 C22 176.7(4) . . . . ?
Cr3 O9 C16 O10 7.1(9) . . . . ?
Cr3 O9 C16 C17 -170.1(4) . . . . ?
Cr4 O8 C21 O7 14.4(9) . . . . ?
Cr4 O8 C21 C22 -161.7(5) . . . . ?
Cr4 O10 C16 O9 10.2(10) . . . . ?
Cr4 O10 C16 C17 -172.7(4) . . . . ?
Cr4 O11 C31 O12 -1.7(10) . . . . ?
Cr4 O11 C31 C32 -178.0(5) . . . . ?
Cr4 O13 C26 O14 -12.5(8) . . . . ?
Cr4 O13 C26 C27 165.4(6) . . . . ?
Cr4 O13 C26 C27A -179.6(10) . . . . ?
Cr5 O12 C31 O11 -18.0(10) . . . . ?
Cr5 O12 C31 C32 158.2(4) . . . . ?
Cr5 O14 C26 O13 -4.7(8) . . . . ?
Cr5 O14 C26 C27 177.3(6) . . . . ?
Cr5 O14 C26 C27A 162.4(10) . . . . ?
Cr5 O15 C41 O16 -3.3(9) . . . . ?
Cr5 O15 C41 C42A 164.5(5) . . . . ?
Cr5 O15 C41 C42 -158.7(7) . . . . ?
Cr5 O17 C36 O18 12.3(8) . . . . ?
Cr5 O17 C36 C37 -166.2(4) . . . . ?
Cr7 O20 C46 O19 -15.2(9) . . . . ?
Cr7 O20 C46 C47 151.0(7) . . . . ?
Cr7 O20 C46 C47A 174.6(6) . . . . ?
Cr7 O21 C56 O22 -12.6(8) . . . . ?
Cr7 O21 C56 C57 164.7(3) . . . . ?
Cr7 O23 C51 O24 -6.8(8) . . . . ?
Cr7 O23 C51 C52 174.3(4) . . . . ?
Cr8 O22 C56 O21 14.2(7) . . . . ?
Cr8 O22 C56 C57 -163.2(3) . . . . ?
Cr8 O24 C51 O23 9.5(9) . . . . ?
Cr8 O24 C51 C52 -171.6(4) . . . . ?
Cr8 O25 C66 O26 -19.2(8) . . . . ?
Cr8 O25 C66 C67 158.9(12) . . . . ?
Cr8 O25 C66 C67A 158.8(7) . . . . ?
Cr8 O27 C61 O28 -28.3(8) . . . . ?
Cr8 O27 C61 C62 146.6(6) . . . . ?
Cr8 O27 C61 C62A 150.9(12) . . . . ?
Cr9 O26 C66 O25 -18.4(9) . . . . ?
Cr9 O26 C66 C67 163.3(10) . . . . ?
Cr9 O26 C66 C67A 163.6(7) . . . . ?
Cr9 O28 C61 O27 -12.0(7) . . . . ?
Cr9 O28 C61 C62 173.1(6) . . . . ?
Cr9 O28 C61 C62A 168.8(11) . . . . ?
Cr9 O29 C71 O30 12.0(8) . . . . ?
Cr9 O29 C71 C72 -163.7(8) . . . . ?
Cr9 O29 C71 C72A -173.6(5) . . . . ?
Cr9 O31 C76 O32 17.0(7) . . . . ?
Cr9 O31 C76 C77 -161.9(3) . . . . ?
Cr10 O30 C71 O29 14.5(8) . . . . ?
Cr10 O30 C71 C72 -169.7(8) . . . . ?
Cr10 O30 C71 C72A -160.0(5) . . . . ?
Cr10 O32 C76 O31 10.6(6) . . . . ?
Cr10 O32 C76 C77 -170.5(3) . . . . ?
Cr10 O33 C81 O34 -10.8(7) . . . . ?
Cr10 O33 C81 C82 159.8(8) . . . . ?
Cr10 O33 C81 C82A 175.8(5) . . . . ?
Cr10 O35 C86 O36 -18.2(7) . . . . ?
Cr10 O35 C86 C87 158.2(3) . . . . ?
F5 Cr5 F6 Cr6 -136.0(2) . . . . ?
F5 Cr5 F6 Zn6 -136.0(2) . . . . ?
O1 C1 C2 C3 -86.2(6) . . . . ?
O1 C1 C2 C4 30.2(7) . . . . ?
O1 C1 C2 C5 154.8(6) . . . . ?
O2 C1 C2 C3 91.8(6) . . . . ?
O2 C1 C2 C4 -151.8(6) . . . . ?
O2 C1 C2 C5 -27.1(7) . . . . ?
O3 C6 C7 C8 -23.1(8) . . . . ?
O3 C6 C7 C9 92.3(7) . . . . ?
O3 C6 C7 C10 -151.0(7) . . . . ?
O3 C6 C7 C8A -70.9(15) . . . . ?
O3 C6 C7 C9A 39(2) . . . . ?
O3 C6 C7 C10A 172(2) . . . . ?
O4 C6 C7 C8 158.3(6) . . . . ?
O4 C6 C7 C9 -86.3(7) . . . . ?
O4 C6 C7 C10 30.4(8) . . . . ?
O4 C6 C7 C8A 110.5(15) . . . . ?
O4 C6 C7 C9A -139(2) . . . . ?
O4 C6 C7 C10A -7(2) . . . . ?
O5 C11 C12 C13 40.5(6) . . . . ?
O5 C11 C12 C14 -78.2(5) . . . . ?
O5 C11 C12 C15 162.8(5) . . . . ?
O6 C11 C12 C13 -141.0(5) . . . . ?
O6 C11 C12 C14 100.3(5) . . . . ?
O6 C11 C12 C15 -18.7(7) . . . . ?
O7 C21 C22 C23 27.4(9) . . . . ?
O7 C21 C22 C24 -91.0(7) . . . . ?
O7 C21 C22 C25 155.8(8) . . . . ?
O8 C21 C22 C23 -156.3(7) . . . . ?
O8 C21 C22 C24 85.4(8) . . . . ?
O8 C21 C22 C25 -27.8(10) . . . . ?
O9 C16 C17 C18 -60.6(6) . . . . ?
O9 C16 C17 C19 57.6(7) . . . . ?
O9 C16 C17 C20 179.4(6) . . . . ?
O10 C16 C17 C18 122.0(6) . . . . ?
O10 C16 C17 C19 -119.8(6) . . . . ?
O10 C16 C17 C20 2.1(8) . . . . ?
O11 C31 C32 C33 -52.2(8) . . . . ?
O11 C31 C32 C34 64.4(7) . . . . ?
O11 C31 C32 C35 -177.2(6) . . . . ?
O12 C31 C32 C33 131.1(7) . . . . ?
O12 C31 C32 C34 -112.2(6) . . . . ?
O12 C31 C32 C35 6.1(8) . . . . ?
O13 C26 C27 C28 -3.0(14) . . . . ?
O13 C26 C27 C29 117.6(11) . . . . ?
O13 C26 C27 C30 -124.8(10) . . . . ?
O13 C26 C27A C28A -38(2) . . . . ?
O13 C26 C27A C29A 82.3(17) . . . . ?
O13 C26 C27A C30A -160.2(14) . . . . ?
O14 Cr5 F6 Cr6 134.3(2) . . . . ?
O14 Cr5 F6 Zn6 134.3(2) . . . . ?
O14 C26 C27 C28 175.1(12) . . . . ?
O14 C26 C27 C29 -64.3(12) . . . . ?
O14 C26 C27 C30 53.4(12) . . . . ?
O14 C26 C27A C28A 153.5(19) . . . . ?
O14 C26 C27A C29A -85.9(17) . . . . ?
O14 C26 C27A C30A 31.6(19) . . . . ?
O15 Cr5 F6 Cr6 -45.6(2) . . . . ?
O15 Cr5 F6 Zn6 -45.6(2) . . . . ?
O15 C41 C42A C43A -65.0(9) . . . . ?
O15 C41 C42A C44A 176.3(8) . . . . ?
O15 C41 C42A C45A 52.6(10) . . . . ?
O15 C41 C42 C43 104.6(12) . . . . ?
O15 C41 C42 C44 -16.8(17) . . . . ?
O15 C41 C42 C45 -136.4(10) . . . . ?
O16 C41 C42A C43A 103.5(8) . . . . ?
O16 C41 C42A C44A -15.2(11) . . . . ?
O16 C41 C42A C45A -138.9(8) . . . . ?
O16 C41 C42 C43 -53.0(15) . . . . ?
O16 C41 C42 C44 -174.4(14) . . . . ?
O16 C41 C42 C45 66.0(13) . . . . ?
O17 Cr5 F6 Cr6 47.2(2) . . . . ?
O17 Cr5 F6 Zn6 47.2(2) . . . . ?
O17 C36 C37 C38 -36.9(7) . . . . ?
O17 C36 C37 C39 82.0(6) . . . . ?
O17 C36 C37 C40 -159.2(5) . . . . ?
O18 C36 C37 C38 144.5(6) . . . . ?
O18 C36 C37 C39 -96.6(6) . . . . ?
O18 C36 C37 C40 22.3(7) . . . . ?
O19 C46 C47 C48 -42.1(16) . . . . ?
O19 C46 C47 C49 73.4(15) . . . . ?
O19 C46 C47 C50 -158.7(16) . . . . ?
O19 C46 C47A C48A 12.5(14) . . . . ?
O19 C46 C47A C49A 133.7(10) . . . . ?
O19 C46 C47A C50A -110.8(10) . . . . ?
O20 C46 C47 C48 150.3(13) . . . . ?
O20 C46 C47 C49 -94.1(14) . . . . ?
O20 C46 C47 C50 33.8(18) . . . . ?
O20 C46 C47A C48A -176.4(11) . . . . ?
O20 C46 C47A C49A -55.1(12) . . . . ?
O20 C46 C47A C50A 60.3(12) . . . . ?
O21 C56 C57 C58 36.2(7) . . . . ?
O21 C56 C57 C59 -84.2(5) . . . . ?
O21 C56 C57 C60 159.5(5) . . . . ?
O22 C56 C57 C58 -146.3(5) . . . . ?
O22 C56 C57 C59 93.4(5) . . . . ?
O22 C56 C57 C60 -23.0(6) . . . . ?
O23 C51 C52 C53 -32.8(8) . . . . ?
O23 C51 C52 C54 86.0(6) . . . . ?
O23 C51 C52 C55 -154.4(5) . . . . ?
O24 C51 C52 C53 148.2(7) . . . . ?
O24 C51 C52 C54 -93.0(6) . . . . ?
O24 C51 C52 C55 26.6(7) . . . . ?
O25 C66 C67 C68 -150.2(16) . . . . ?
O25 C66 C67 C69 -27(2) . . . . ?
O25 C66 C67 C70 94.3(17) . . . . ?
O25 C66 C67A C68A -87.7(10) . . . . ?
O25 C66 C67A C69A 33.8(13) . . . . ?
O25 C66 C67A C70A 155.2(11) . . . . ?
O26 C66 C67 C68 28(2) . . . . ?
O26 C66 C67 C69 151.4(17) . . . . ?
O26 C66 C67 C70 -87.4(16) . . . . ?
O26 C66 C67A C68A 90.4(10) . . . . ?
O26 C66 C67A C69A -148.1(9) . . . . ?
O26 C66 C67A C70A -26.7(16) . . . . ?
O27 C61 C62 C63 -129.5(9) . . . . ?
O27 C61 C62 C64 112.7(10) . . . . ?
O27 C61 C62 C65 -6.5(12) . . . . ?
O27 C61 C62A C63A -96.0(16) . . . . ?
O27 C61 C62A C64A 146.8(14) . . . . ?
O27 C61 C62A C65A 25(2) . . . . ?
O28 C61 C62 C63 45.8(11) . . . . ?
O28 C61 C62 C64 -72.0(11) . . . . ?
O28 C61 C62 C65 168.8(8) . . . . ?
O28 C61 C62A C63A 83.2(16) . . . . ?
O28 C61 C62A C64A -34(2) . . . . ?
O28 C61 C62A C65A -155.5(14) . . . . ?
O29 C71 C72 C73 0.8(17) . . . . ?
O29 C71 C72 C74 -116.8(11) . . . . ?
O29 C71 C72 C75 124.2(11) . . . . ?
O29 C71 C72A C73A 53.1(11) . . . . ?
O29 C71 C72A C74A -62.1(10) . . . . ?
O29 C71 C72A C75A 178.4(8) . . . . ?
O30 C71 C72 C73 -175.2(12) . . . . ?
O30 C71 C72 C74 67.1(13) . . . . ?
O30 C71 C72 C75 -51.9(14) . . . . ?
O30 C71 C72A C73A -132.0(9) . . . . ?
O30 C71 C72A C74A 112.8(8) . . . . ?
O30 C71 C72A C75A -6.7(12) . . . . ?
O31 C76 C77 C78 63.5(6) . . . . ?
O31 C76 C77 C79 -53.7(6) . . . . ?
O31 C76 C77 C80 -174.5(5) . . . . ?
O32 C76 C77 C78 -115.6(6) . . . . ?
O32 C76 C77 C79 127.2(6) . . . . ?
O32 C76 C77 C80 6.5(7) . . . . ?
O33 C81 C82 C83 -107.9(13) . . . . ?
O33 C81 C82 C84 10.7(17) . . . . ?
O33 C81 C82 C85 135.2(13) . . . . ?
O33 C81 C82A C83A -50.8(10) . . . . ?
O33 C81 C82A C84A 71.3(9) . . . . ?
O33 C81 C82A C85A -169.0(7) . . . . ?
O34 C81 C82 C83 63.5(14) . . . . ?
O34 C81 C82 C84 -178.0(13) . . . . ?
O34 C81 C82 C85 -53.5(16) . . . . ?
O34 C81 C82A C83A 135.3(8) . . . . ?
O34 C81 C82A C84A -102.6(8) . . . . ?
O34 C81 C82A C85A 17.0(10) . . . . ?
O35 C86 C87 C88 21.7(6) . . . . ?
O35 C86 C87 C89 -97.7(5) . . . . ?
O35 C86 C87 C90 144.3(4) . . . . ?
O36 C86 C87 C88 -161.6(5) . . . . ?
O36 C86 C87 C89 79.0(5) . . . . ?
O36 C86 C87 C90 -39.1(6) . . . . ?
Cr6 O16 C41 O15 26.0(8) . . . . ?
Cr6 O16 C41 C42 -179.3(8) . . . . ?
Cr6 O18 C36 O17 18.1(7) . . . . ?
Cr6 O18 C36 C37 -163.5(4) . . . . ?
Cr6 O19 C46 O20 16.2(9) . . . . ?
Cr6 O19 C46 C47 -149.9(7) . . . . ?
Zn6 O16 C41 O15 26.0(8) . . . . ?
Zn6 O16 C41 C42A -141.2(5) . . . . ?
Zn6 O18 C36 O17 18.1(7) . . . . ?
Zn6 O18 C36 C37 -163.5(4) . . . . ?
Zn6 O19 C46 O20 16.2(9) . . . . ?
Zn6 O19 C46 C47A -173.6(6) . . . . ?
O1S C1S C2S C3S -32(2) . . . . ?
C1S O1S C4S C3S 8(3) . . . . ?
C1S C2S C3S C4S 37(3) . . . . ?
C2S C3S C4S O1S -29(3) . . . . ?
C4S O1S C1S C2S 16(2) . . . . ?
N2 C104 C105 C106 -179.6(15) . . . . ?
N2 C104 C109 C108 -178.5(16) . . . . ?
N2 C110 C111 C112 178.9(14) . . . . ?
N2 C110 C115 C114 -172.5(15) . . . . ?
C104 N2 C110 C111 -58.5(18) . . . . ?
C104 N2 C110 C115 177.9(17) . . . . ?
C104 C105 C106 C107 56(2) . . . . ?
C105 C104 C109 C108 58(2) . . . . ?
C105 C106 C107 C108 -57(2) . . . . ?
C106 C107 C108 C109 59(2) . . . . ?
C107 C108 C109 C104 -58(2) . . . . ?
C109 C104 C105 C106 -58(2) . . . . ?
C110 N2 C104 C105 -47(2) . . . . ?
C110 N2 C104 C109 -171.5(14) . . . . ?
C110 C111 C112 C113 58(2) . . . . ?
C111 C110 C115 C114 62(2) . . . . ?
C111 C112 C113 C114 -60(2) . . . . ?
C112 C113 C114 C115 61(2) . . . . ?
C113 C114 C115 C110 -64(2) . . . . ?
C115 C110 C111 C112 -56(2) . . . . ?
C116 N2 C104 C105 -176.6(15) . . . . ?
C116 N2 C104 C109 59(2) . . . . ?
C116 N2 C110 C111 70.0(16) . . . . ?
C116 N2 C110 C115 -53.6(18) . . . . ?
N1 C91 C92 C93 -174.4(8) . . . . ?
N1 C91 C96 C95 175.7(9) . . . . ?
N1 C97 C98 C99 -180.0(10) . . . . ?
N1 C97 C102 C101 177.7(10) . . . . ?
C91 N1 C97 C98 33.7(12) . . . . ?
C91 N1 C97 C102 160.2(9) . . . . ?
C91 C92 C93 C94 -57.4(13) . . . . ?
C92 C91 C96 C95 -60.5(12) . . . . ?
C92 C93 C94 C95 55.1(13) . . . . ?
C93 C94 C95 C96 -54.7(14) . . . . ?
C94 C95 C96 C91 57.0(13) . . . . ?
C96 C91 C92 C93 60.6(12) . . . . ?
C97 N1 C91 C92 65.8(11) . . . . ?
C97 N1 C91 C96 -170.3(9) . . . . ?
C97 C98 C99 C100 -56.0(16) . . . . ?
C98 C97 C102 C101 -55.1(14) . . . . ?
C98 C99 C100 C101 55.6(15) . . . . ?
C99 C100 C101 C102 -52.8(15) . . . . ?
C100 C101 C102 C97 53.5(16) . . . . ?
C102 C97 C98 C99 54.6(14) . . . . ?
C103 N1 C91 C92 -65.1(11) . . . . ?
C103 N1 C91 C96 58.7(12) . . . . ?
C103 N1 C97 C98 166.0(10) . . . . ?
C103 N1 C97 C102 -67.5(12) . . . . ?
O1T C1T C2T C3T 32(3) . . . . ?
C1T O1T C4T C3T 16(3) . . . . ?
C1T C2T C3T C4T -24(3) . . . . ?
C2T C3T C4T O1T 6(3) . . . . ?
C4T O1T C1T C2T -31(3) . . . . ?
N2A C117 C1A C1B -177(2) . . . . ?
N2A C117 C1E C1D 179(3) . . . . ?
N2A C1F C1G C1H -179(3) . . . . ?
N2A C1F C1K C1J 179(3) . . . . ?
C117 N2A C1F C1G 37(3) . . . . ?
C117 N2A C1F C1K 161(2) . . . . ?
C117 C1A C1B C1C -61(3) . . . . ?
C1A C117 C1E C1D -59(3) . . . . ?
C1A C1B C1C C1D 60(3) . . . . ?
C1B C1C C1D C1E -62(4) . . . . ?
C1C C1D C1E C117 62(4) . . . . ?
C1E C117 C1A C1B 60(3) . . . . ?
C1F N2A C117 C1A 63(3) . . . . ?
C1F N2A C117 C1E -174(3) . . . . ?
C1F C1G C1H C1I -60(4) . . . . ?
C1G C1F C1K C1J -55(4) . . . . ?
C1G C1H C1I C1J 60(3) . . . . ?
C1H C1I C1J C1K -62(4) . . . . ?
C1I C1J C1K C1F 60(4) . . . . ?
C1K C1F C1G C1H 56(4) . . . . ?
C1L N2A C117 C1A -67(3) . . . . ?
C1L N2A C117 C1E 56(3) . . . . ?
C1L N2A C1F C1G 167(3) . . . . ?
C1L N2A C1F C1K -69(3) . . . . ?

_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 1.432
_oxdiff_exptl_absorpt_empirical_full_min 0.683
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97315
2 0.02685

_vrf_PLAT220_rrepw534            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.1 Ratio 
RESPONSE: The methyl groups of the pivalate moieties exhibit a larger apparent
thermal motion, indicative of statistical disorder of these groups within the 
crystal, than the neighbouring pivot atoms of the tbutyl moiety. This results 
in a large range of Ueq for C's within the structure. This disorder was modelled
where possible/appropriate.
;
