# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_cxy77
_database_code_depnum_ccdc_archive 'CCDC 1455139'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-03-31 downloaded from the CCDC.
;
_audit_creation_date             2015-12-11
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C216 H237 N72 Zn8, 14(F6 Sb1)'
_chemical_formula_sum            'C216 H228 F96 N72 Sb16 Zn8'
_chemical_formula_weight         8127.65
_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'
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'
Sb Sb -0.0562 5.8946 '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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y-1/2, z, -x-1/2'
'-z-1/2, x-1/2, y'
'y, -z-1/2, x-1/2'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y-1/2, z-1/2, x'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   40.8424(9)
_cell_length_b                   40.8424(9)
_cell_length_c                   40.8424(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     68129(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1124
_cell_measurement_temperature    100
_cell_measurement_theta_max      45
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.392
_exptl_absorpt_correction_T_max  0.7324
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             31584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            11183
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        49.128
_diffrn_reflns_theta_max         49.128
_diffrn_reflns_theta_min         1.873
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9657
_reflns_number_total             11183
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.825
_refine_diff_density_min         -3.116
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         11183
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0977
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1948P)²+648.5278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2862
_refine_ls_wR_factor_ref         0.2969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb2-F3 = Sb2-F4 = Sb1-F4 = Sb1-F3
 1.86 with sigma of 0.02
 F3-F4
 2.65 with sigma of 0.04
 Sb1-F5 \\sim Sb1-F7 \\sim Sb1-F6 \\sim Sb1-F3 \\sim Sb1-F4 \\sim Sb2-F3 \\sim
Sb2-F4 \\sim Sb2-F1 \\sim Sb2-F2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N23 \\sim N24 \\sim C70 \\sim C71: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(Sb1) = Uanis(Sb2)
Uanis(F6) = Uanis(F1) = Uanis(F7) = Uanis(F5) = Uanis(F3) = Uanis(F2) =
Uanis(F4)
4. Others
 Fixed Sof: F3(0.5) Sb2(0.16667) F1(0.16667) F2(0.16667) Sb1(0.16667) F5(0.5)
 F6(0.16667) F7(0.16667)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B), C24(H24A,H24B), C31(H31A,H31B), C49(H49A,H49B),
 C60(H60A,H60B), C67(H67A,H67B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C25(H25), C27(H27), C28(H28),
  C29(H29), C32(H32), C35(H35), C36(H36), C38(H38), C39(H39), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C53(H53), C54(H54),
  C55(H55), C56(H56), C59(H59), C61(H61), C63(H63), C64(H64), C65(H65),
 C68(H68), C70(H70), C71(H71)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C34(H34A,H34B,
 H34C), C37(H37A,H37B,H37C), C52(H52A,H52B,H52C), C57(H57A,H57B,H57C), C72(H72A,
 H72B,H72C)
;
_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 0.80798(4) 0.69202(4) 0.30798(4) 0.0422(7) Uani 1 3 d S T P . .
Zn2 Zn 0.75430(4) 0.65076(4) 0.09162(4) 0.0473(5) Uani 1 1 d . . . . .
Zn3 Zn 0.53810(4) 0.70387(4) 0.13299(4) 0.0541(5) Uani 1 1 d . . . . .
Zn4 Zn 0.57949(4) 0.92051(4) 0.07949(4) 0.0639(9) Uani 1 3 d S T P . .
N1 N 0.9033(3) 0.7268(2) 0.3040(3) 0.051(3) Uani 1 1 d . . . . .
N2 N 0.8566(2) 0.7051(2) 0.3200(2) 0.044(3) Uani 1 1 d . . . . .
N3 N 0.8266(3) 0.7163(2) 0.2618(2) 0.046(3) Uani 1 1 d . . . . .
N4 N 0.7236(3) 0.6455(3) 0.1378(2) 0.044(3) Uani 1 1 d . . . . .
N5 N 0.7226(3) 0.6112(2) 0.0804(3) 0.052(3) Uani 1 1 d . . . . .
N6 N 0.6846(4) 0.5774(3) 0.0970(3) 0.081(4) Uani 1 1 d . . . . .
N7 N 0.7713(3) 0.6558(3) 0.0427(3) 0.054(3) Uani 1 1 d . . . . .
N8 N 0.7664(3) 0.6814(3) -0.0048(2) 0.051(3) Uani 1 1 d . . . . .
N9 N 0.7217(2) 0.6905(3) 0.0705(3) 0.048(3) Uani 1 1 d . . . . .
N10 N 0.5747(3) 0.6822(3) 0.1663(3) 0.054(3) Uani 1 1 d . . . . .
N11 N 0.5089(3) 0.6720(3) 0.1631(3) 0.061(3) Uani 1 1 d . . . . .
N12 N 0.5095(4) 0.6349(3) 0.2012(3) 0.073(4) Uani 1 1 d . . . . .
N13 N 0.5385(3) 0.6696(3) 0.0941(3) 0.075(4) Uani 1 1 d . . . . .
N14 N 0.5577(4) 0.6553(4) 0.0469(3) 0.086(4) Uani 1 1 d . . . . .
N15 N 0.5760(3) 0.7241(3) 0.0973(3) 0.055(3) Uani 1 1 d . . . . .
N16 N 0.5613(3) 0.8974(3) 0.1264(3) 0.062(3) Uani 1 1 d . . . . .
N17 N 0.5454(3) 0.9558(3) 0.0997(4) 0.083(4) Uani 1 1 d . . . . .
N18 N 0.5090(3) 0.9671(4) 0.1364(4) 0.081(4) Uani 1 1 d . . . . .
N19 N 0.4642(3) 0.7725(4) 0.1169(3) 0.076(4) Uani 1 1 d . . . . .
N20 N 0.4968(3) 0.7295(3) 0.1147(3) 0.056(3) Uani 1 1 d . . . . .
N21 N 0.5356(3) 0.7514(3) 0.1631(3) 0.062(3) Uani 1 1 d . . . . .
N22 N 0.6156(2) 0.7111(3) 0.3153(2) 0.048(3) Uani 1 1 d . . . . .
N23 N 0.6040(3) 0.7062(3) 0.3804(3) 0.051(3) Uani 1 1 d . U . . .
N24 N 0.6233(3) 0.6552(3) 0.3826(4) 0.071(4) Uani 1 1 d . U . . .
C1 C 0.8780(3) 0.7051(3) 0.3459(3) 0.052(3) Uani 1 1 d . . . . .
H1 H 0.8731 0.6973 0.3672 0.062 Uiso 1 1 calc R . . . .
C2 C 0.9070(4) 0.7180(4) 0.3363(3) 0.060(4) Uani 1 1 d . . . . .
H2 H 0.9262 0.7204 0.3493 0.072 Uiso 1 1 calc R . . . .
C3 C 0.9284(4) 0.7408(4) 0.2832(4) 0.073(4) Uani 1 1 d . . . . .
H3A H 0.9352 0.7620 0.2922 0.109 Uiso 1 1 calc GR . . . .
H3B H 0.9196 0.7439 0.2611 0.109 Uiso 1 1 calc GR . . . .
H3C H 0.9473 0.7261 0.2824 0.109 Uiso 1 1 calc GR . . . .
C4 C 0.8727(3) 0.7193(3) 0.2952(3) 0.043(3) Uani 1 1 d . . . . .
C5 C 0.8567(3) 0.7254(3) 0.2642(3) 0.043(3) Uani 1 1 d . . . . .
H5 H 0.8678 0.7357 0.2465 0.052 Uiso 1 1 calc R . . . .
C6 C 0.8103(4) 0.7228(4) 0.2306(3) 0.059(4) Uani 1 1 d . . . . .
H6A H 0.8256 0.7342 0.2157 0.071 Uiso 1 1 calc R . . . .
H6B H 0.7913 0.7373 0.2344 0.071 Uiso 1 1 calc R . . . .
C7 C 0.7676(3) 0.6918(3) 0.1993(3) 0.047(3) Uani 1 1 d . . . . .
H7 H 0.7547 0.7112 0.1992 0.057 Uiso 1 1 calc R . . . .
C8 C 0.7988(3) 0.6915(3) 0.2147(3) 0.049(3) Uani 1 1 d . . . . .
C9 C 0.8175(3) 0.6632(3) 0.2139(3) 0.046(3) Uani 1 1 d . . . . .
H9 H 0.8388 0.6631 0.2233 0.055 Uiso 1 1 calc R . . . .
C10 C 0.8052(3) 0.6354(3) 0.1998(3) 0.047(3) Uani 1 1 d . . . . .
H10 H 0.8182 0.6162 0.1998 0.056 Uiso 1 1 calc R . . . .
C11 C 0.7749(3) 0.6345(3) 0.1856(3) 0.048(3) Uani 1 1 d . . . . .
H11 H 0.7667 0.6146 0.1767 0.057 Uiso 1 1 calc R . . . .
C12 C 0.7560(3) 0.6631(3) 0.1844(3) 0.045(3) Uani 1 1 d . . . . .
C13 C 0.7239(3) 0.6642(3) 0.1674(3) 0.054(3) Uani 1 1 d . . . . .
H13A H 0.7067 0.6557 0.1823 0.064 Uiso 1 1 calc R . . . .
H13B H 0.7184 0.6873 0.1623 0.064 Uiso 1 1 calc R . . . .
C14 C 0.7037(4) 0.6213(3) 0.1355(3) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.6892 0.6159 0.1529 0.061 Uiso 1 1 calc R . . . .
C15 C 0.7045(4) 0.6024(3) 0.1048(4) 0.058(4) Uani 1 1 d . . . . .
C16 C 0.6626(5) 0.5602(5) 0.1183(5) 0.111(8) Uani 1 1 d . . . . .
H16A H 0.6725 0.5393 0.1247 0.167 Uiso 1 1 calc GR . . . .
H16B H 0.6420 0.5561 0.1067 0.167 Uiso 1 1 calc GR . . . .
H16C H 0.6584 0.5735 0.1378 0.167 Uiso 1 1 calc GR . . . .
C17 C 0.6931(5) 0.5694(4) 0.0650(5) 0.107(7) Uani 1 1 d . . . . .
H17 H 0.6842 0.5521 0.0523 0.128 Uiso 1 1 calc R . . . .
C18 C 0.7163(4) 0.5906(4) 0.0554(4) 0.077(5) Uani 1 1 d . . . . .
H18 H 0.7265 0.5910 0.0345 0.092 Uiso 1 1 calc R . . . .
C19 C 0.7547(4) 0.7035(4) -0.0294(3) 0.070(4) Uani 1 1 d . . . . .
H19A H 0.7712 0.7205 -0.0334 0.105 Uiso 1 1 calc GR . . . .
H19B H 0.7343 0.7138 -0.0218 0.105 Uiso 1 1 calc GR . . . .
H19C H 0.7505 0.6915 -0.0497 0.105 Uiso 1 1 calc GR . . . .
C20 C 0.7921(4) 0.6595(4) -0.0074(4) 0.074(4) Uani 1 1 d . . . . .
H20 H 0.8051 0.6558 -0.0264 0.089 Uiso 1 1 calc R . . . .
C21 C 0.7955(4) 0.6447(4) 0.0213(4) 0.075(4) Uani 1 1 d . . . . .
H21 H 0.8119 0.6290 0.0265 0.089 Uiso 1 1 calc R . . . .
C22 C 0.7546(3) 0.6779(3) 0.0253(3) 0.050(3) Uani 1 1 d . . . . .
C23 C 0.7288(3) 0.6960(3) 0.0406(4) 0.054(4) Uani 1 1 d . . . . .
H23 H 0.7171 0.7121 0.0285 0.065 Uiso 1 1 calc R . . . .
C24 C 0.6959(3) 0.7108(3) 0.0854(3) 0.051(3) Uani 1 1 d . . . . .
H24A H 0.6878 0.7269 0.0693 0.062 Uiso 1 1 calc R . . . .
H24B H 0.7049 0.7228 0.1044 0.062 Uiso 1 1 calc R . . . .
C25 C 0.6522(3) 0.6965(4) 0.1254(3) 0.059(4) Uani 1 1 d . . . . .
H25 H 0.6591 0.7149 0.1378 0.071 Uiso 1 1 calc R . . . .
C26 C 0.6688(3) 0.6892(3) 0.0960(3) 0.053(4) Uani 1 1 d . . . . .
C27 C 0.6572(4) 0.6629(4) 0.0784(3) 0.063(4) Uani 1 1 d . . . . .
H27 H 0.6667 0.6581 0.0577 0.075 Uiso 1 1 calc R . . . .
C28 C 0.6318(4) 0.6432(4) 0.0899(4) 0.062(4) Uani 1 1 d . . . . .
H28 H 0.6249 0.6245 0.0779 0.074 Uiso 1 1 calc R . . . .
C29 C 0.6171(3) 0.6512(3) 0.1188(4) 0.061(4) Uani 1 1 d . . . . .
H29 H 0.5997 0.6379 0.1267 0.073 Uiso 1 1 calc R . . . .
C30 C 0.6264(3) 0.6780(3) 0.1368(3) 0.053(3) Uani 1 1 d . . . . .
C31 C 0.6100(3) 0.6874(4) 0.1682(3) 0.056(4) Uani 1 1 d . . . . .
H31A H 0.6192 0.6742 0.1863 0.067 Uiso 1 1 calc R . . . .
H31B H 0.6145 0.7108 0.1729 0.067 Uiso 1 1 calc R . . . .
C32 C 0.5614(4) 0.6613(3) 0.1852(3) 0.056(4) Uani 1 1 d . . . . .
H32 H 0.5746 0.6494 0.2001 0.067 Uiso 1 1 calc R . . . .
C33 C 0.5276(3) 0.6556(3) 0.1843(3) 0.049(3) Uani 1 1 d . . . . .
C34 C 0.5218(5) 0.6140(5) 0.2277(5) 0.097(6) Uani 1 1 d . . . . .
H34A H 0.5292 0.5931 0.2185 0.145 Uiso 1 1 calc GR . . . .
H34B H 0.5042 0.6100 0.2435 0.145 Uiso 1 1 calc GR . . . .
H34C H 0.5401 0.6249 0.2386 0.145 Uiso 1 1 calc GR . . . .
C35 C 0.4784(5) 0.6366(4) 0.1911(5) 0.083(5) Uani 1 1 d . . . . .
H35 H 0.4602 0.6245 0.1991 0.100 Uiso 1 1 calc R . . . .
C36 C 0.4787(4) 0.6592(4) 0.1668(4) 0.075(5) Uani 1 1 d . . . . .
H36 H 0.4602 0.6652 0.1540 0.090 Uiso 1 1 calc R . . . .
C37 C 0.5769(7) 0.6571(6) 0.0150(5) 0.146(11) Uani 1 1 d . . . . .
H37A H 0.5840 0.6350 0.0087 0.218 Uiso 1 1 calc GR . . . .
H37B H 0.5962 0.6710 0.0181 0.218 Uiso 1 1 calc GR . . . .
H37C H 0.5631 0.6663 -0.0022 0.218 Uiso 1 1 calc GR . . . .
C38 C 0.5357(6) 0.6331(5) 0.0551(5) 0.101(6) Uani 1 1 d . . . . .
H38 H 0.5300 0.6144 0.0425 0.122 Uiso 1 1 calc R . . . .
C39 C 0.5226(5) 0.6415(4) 0.0845(5) 0.093(6) Uani 1 1 d . . . . .
H39 H 0.5059 0.6303 0.0961 0.112 Uiso 1 1 calc R . . . .
C40 C 0.5586(4) 0.6778(4) 0.0701(4) 0.062(4) Uani 1 1 d . . . . .
C41 C 0.5775(4) 0.7061(4) 0.0716(4) 0.068(4) Uani 1 1 d . . . . .
H41 H 0.5912 0.7121 0.0538 0.081 Uiso 1 1 calc R . . . .
C42 C 0.5946(3) 0.7534(3) 0.0986(3) 0.057(4) Uani 1 1 d . . . . .
H42 H 0.6179 0.7538 0.0997 0.068 Uiso 1 1 calc R . . . .
C43 C 0.5798(4) 0.8113(4) 0.1191(3) 0.062(4) Uani 1 1 d . . . . .
H43 H 0.5982 0.8107 0.1333 0.074 Uiso 1 1 calc R . . . .
C44 C 0.5731(4) 0.7846(4) 0.0979(4) 0.068(4) Uani 1 1 d . . . . .
C45 C 0.5452(4) 0.7861(4) 0.0780(4) 0.064(4) Uani 1 1 d . . . . .
H45 H 0.5401 0.7685 0.0638 0.077 Uiso 1 1 calc R . . . .
C46 C 0.5251(3) 0.8134(4) 0.0792(4) 0.060(4) Uani 1 1 d . . . . .
H46 H 0.5063 0.8148 0.0656 0.072 Uiso 1 1 calc R . . . .
C47 C 0.5327(4) 0.8382(4) 0.1000(4) 0.065(4) Uani 1 1 d . . . . .
H47 H 0.5185 0.8566 0.1012 0.077 Uiso 1 1 calc R . . . .
C48 C 0.5597(4) 0.8375(3) 0.1190(4) 0.061(4) Uani 1 1 d . . . . .
C49 C 0.5696(4) 0.8657(4) 0.1412(4) 0.070(4) Uani 1 1 d . . . . .
H49A H 0.5583 0.8635 0.1625 0.084 Uiso 1 1 calc R . . . .
H49B H 0.5935 0.8647 0.1453 0.084 Uiso 1 1 calc R . . . .
C50 C 0.5397(4) 0.9144(4) 0.1401(4) 0.069(4) Uani 1 1 d . . . . .
H50 H 0.5295 0.9064 0.1594 0.083 Uiso 1 1 calc R . . . .
C51 C 0.5301(4) 0.9455(5) 0.1273(5) 0.079(5) Uani 1 1 d . . . . .
C52 C 0.4880(5) 0.9649(6) 0.1656(6) 0.123(8) Uani 1 1 d . . . . .
H52A H 0.4754 0.9445 0.1650 0.185 Uiso 1 1 calc GR . . . .
H52B H 0.4729 0.9836 0.1660 0.185 Uiso 1 1 calc GR . . . .
H52C H 0.5016 0.9653 0.1854 0.185 Uiso 1 1 calc GR . . . .
C53 C 0.5092(5) 0.9919(5) 0.1161(5) 0.095(6) Uani 1 1 d . . . . .
H53 H 0.4957 1.0108 0.1173 0.114 Uiso 1 1 calc R . . . .
C54 C 0.5324(6) 0.9855(5) 0.0929(5) 0.100(6) Uani 1 1 d . . . . .
H54 H 0.5383 0.9994 0.0752 0.120 Uiso 1 1 calc R . . . .
C55 C 0.4734(4) 0.7264(4) 0.0909(4) 0.067(4) Uani 1 1 d . . . . .
H55 H 0.4714 0.7084 0.0764 0.080 Uiso 1 1 calc R . . . .
C56 C 0.4540(4) 0.7524(5) 0.0911(4) 0.082(5) Uani 1 1 d . . . . .
H56 H 0.4364 0.7566 0.0765 0.099 Uiso 1 1 calc R . . . .
C57 C 0.4510(4) 0.8046(4) 0.1262(5) 0.084(5) Uani 1 1 d . . . . .
H57A H 0.4504 0.8189 0.1069 0.127 Uiso 1 1 calc GR . . . .
H57B H 0.4650 0.8145 0.1429 0.127 Uiso 1 1 calc GR . . . .
H57C H 0.4288 0.8020 0.1349 0.127 Uiso 1 1 calc GR . . . .
C58 C 0.4915(3) 0.7571(4) 0.1301(4) 0.061(4) Uani 1 1 d . . . . .
C59 C 0.5116(3) 0.7699(4) 0.1553(3) 0.054(4) Uani 1 1 d . . . . .
H59 H 0.5076 0.7904 0.1654 0.065 Uiso 1 1 calc R . . . .
C60 C 0.5575(3) 0.7636(3) 0.1888(3) 0.051(3) Uani 1 1 d . . . . .
H60A H 0.5497 0.7852 0.1965 0.062 Uiso 1 1 calc R . . . .
H60B H 0.5798 0.7666 0.1796 0.062 Uiso 1 1 calc R . . . .
C61 C 0.5889(3) 0.7376(3) 0.2346(3) 0.048(3) Uani 1 1 d . . . . .
H61 H 0.6076 0.7499 0.2282 0.058 Uiso 1 1 calc R . . . .
C62 C 0.5592(3) 0.7406(3) 0.2169(3) 0.039(3) Uani 1 1 d . . . . .
C63 C 0.5325(3) 0.7234(4) 0.2269(3) 0.058(4) Uani 1 1 d . . . . .
H63 H 0.5122 0.7265 0.2161 0.069 Uiso 1 1 calc R . . . .
C64 C 0.5345(3) 0.7014(3) 0.2526(3) 0.055(4) Uani 1 1 d . . . . .
H64 H 0.5157 0.6889 0.2586 0.066 Uiso 1 1 calc R . . . .
C65 C 0.5631(3) 0.6973(3) 0.2696(3) 0.052(4) Uani 1 1 d . . . . .
H65 H 0.5644 0.6815 0.2867 0.063 Uiso 1 1 calc R . . . .
C66 C 0.5906(3) 0.7163(3) 0.2619(3) 0.053(4) Uani 1 1 d . . . . .
C67 C 0.6216(3) 0.7143(4) 0.2801(3) 0.052(3) Uani 1 1 d . . . . .
H67A H 0.6343 0.6952 0.2723 0.062 Uiso 1 1 calc R . . . .
H67B H 0.6347 0.7342 0.2759 0.062 Uiso 1 1 calc R . . . .
C68 C 0.6234(3) 0.6840(4) 0.3292(4) 0.059(4) Uani 1 1 d . . . . .
H68 H 0.6330 0.6666 0.3172 0.071 Uiso 1 1 calc R . . . .
C69 C 0.6169(3) 0.6810(4) 0.3636(3) 0.055(4) Uani 1 1 d . . . . .
C70 C 0.6017(4) 0.6946(4) 0.4124(4) 0.070(4) Uani 1 1 d . U . . .
H70 H 0.5932 0.7067 0.4304 0.085 Uiso 1 1 calc R . . . .
C71 C 0.6133(4) 0.6638(4) 0.4140(4) 0.077(4) Uani 1 1 d . U . . .
H71 H 0.6144 0.6505 0.4330 0.092 Uiso 1 1 calc R . . . .
C72 C 0.6354(5) 0.6238(5) 0.3722(5) 0.098(6) Uani 1 1 d . . . . .
H72A H 0.6221 0.6158 0.3539 0.147 Uiso 1 1 calc GR . . . .
H72B H 0.6340 0.6083 0.3905 0.147 Uiso 1 1 calc GR . . . .
H72C H 0.6582 0.6259 0.3653 0.147 Uiso 1 1 calc GR . . . .
F3 F 0.6497(3) 0.7774(4) 0.1777(4) 0.106(3) Uani 0.5 1 d D . . . .
F4 F 0.69364(19) 0.80636(19) 0.19364(19) 0.106(3) Uani 1 3 d DS T P . .
Sb2 Sb 0.68037(17) 0.79961(19) 0.15322(18) 0.0913(15) Uani 0.1667 1 d D . . . 1
F1 F 0.6720(15) 0.7903(16) 0.1108(6) 0.106(3) Uani 0.1667 1 d D . . A 1
F2 F 0.6604(3) 0.8396(3) 0.1604(3) 0.106(3) Uani 0.5 3 d DS T P . 1
Sb1 Sb 0.68549(17) 0.76372(18) 0.20373(19) 0.0913(15) Uani 0.1667 1 d D . . . 2
F5 F 0.6654(5) 0.7909(5) 0.2342(5) 0.106(3) Uani 0.5 1 d D . . . 2
F6 F 0.6807(15) 0.7220(6) 0.2175(15) 0.106(3) Uani 0.1667 1 d D . . B 2
F7 F 0.7243(4) 0.7757(4) 0.2243(4) 0.106(3) Uani 0.5 3 d DS T P . 2
Sb5 Sb 0.65159(3) 0.76611(3) -0.00872(3) 0.0937(5) Uani 1 1 d . . . . .
F14 F 0.6121(4) 0.7882(4) -0.0092(4) 0.170(7) Uani 1 1 d . . . . .
F15 F 0.6663(5) 0.8045(5) -0.0283(6) 0.240(12) Uani 1 1 d . . . . .
F16 F 0.6952(4) 0.7561(5) -0.0044(3) 0.168(7) Uani 1 1 d . . . . .
F17 F 0.6356(5) 0.7314(4) 0.0138(4) 0.189(7) Uani 1 1 d . . . . .
F18 F 0.6580(5) 0.7818(6) 0.0349(5) 0.208(8) Uani 1 1 d . . . . .
F19 F 0.6427(4) 0.7500(3) -0.0487(3) 0.155(6) Uani 1 1 d . . . . .
Sb7 Sb 0.42521(2) 0.64961(2) 0.27352(3) 0.0740(4) Uani 1 1 d . . . . .
F26 F 0.4621(2) 0.6747(3) 0.2625(3) 0.120(4) Uani 1 1 d . . . . .
F27 F 0.4361(3) 0.6516(3) 0.3160(4) 0.126(4) Uani 1 1 d . . . . .
F28 F 0.38840(19) 0.6243(2) 0.2834(2) 0.077(2) Uani 1 1 d . . . . .
F29 F 0.4131(3) 0.6518(3) 0.2280(3) 0.120(4) Uani 1 1 d . . . . .
F30 F 0.4010(2) 0.6879(3) 0.2785(3) 0.117(4) Uani 1 1 d . . . . .
F31 F 0.4507(2) 0.6129(2) 0.2656(3) 0.110(4) Uani 1 1 d . . . . .
Sb3 Sb 0.65334(2) 0.61748(3) 0.23955(2) 0.0670(4) Uani 1 1 d . . . . .
F20 F 0.6619(2) 0.6610(2) 0.2287(2) 0.083(2) Uani 1 1 d . . . . .
F21 F 0.6481(2) 0.6080(2) 0.1955(2) 0.087(3) Uani 1 1 d . . . . .
F22 F 0.6442(2) 0.5741(2) 0.2504(3) 0.097(3) Uani 1 1 d . . . . .
F23 F 0.6590(3) 0.6279(3) 0.2837(2) 0.106(3) Uani 1 1 d . . . . .
F24 F 0.6978(2) 0.6083(2) 0.2355(2) 0.075(2) Uani 1 1 d . . . . .
F25 F 0.6096(2) 0.6284(3) 0.2427(3) 0.102(3) Uani 1 1 d . . . . .
Sb4 Sb 0.49185(3) 0.73853(4) -0.00814(3) 0.0965(5) Uani 1 1 d . . . . .
F8 F 0.4596(4) 0.7516(4) -0.0371(3) 0.156(5) Uani 1 1 d . . . . .
F9 F 0.4593(3) 0.7169(3) 0.0156(3) 0.123(4) Uani 1 1 d . . . . .
F10 F 0.4840(3) 0.7756(3) 0.0169(3) 0.127(4) Uani 1 1 d . . . . .
F11 F 0.5224(4) 0.7601(3) -0.0317(4) 0.142(5) Uani 1 1 d . . . . .
F12 F 0.4998(3) 0.7005(4) -0.0321(3) 0.137(5) Uani 1 1 d . . . . .
F13 F 0.5231(3) 0.7266(4) 0.0199(4) 0.153(5) Uani 1 1 d . . . . .
Sb6 Sb 0.39805(6) 0.60195(6) 0.10195(6) 0.1695(14) Uani 1 3 d S T P . .
F32 F 0.4089(8) 0.6074(14) 0.1451(6) 0.43(3) Uani 1 1 d . . . . .
F33 F 0.4405(5) 0.6097(9) 0.0947(7) 0.303(17) Uani 1 1 d . . . . .


_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 N2 2.114(10) . ?
Zn1 N2 2.114(10) 5_566 ?
Zn1 N2 2.114(10) 4_664 ?
Zn1 N3 2.264(10) 5_566 ?
Zn1 N3 2.264(10) . ?
Zn1 N3 2.264(10) 4_664 ?
Zn2 N4 2.273(10) . ?
Zn2 N5 2.120(10) . ?
Zn2 N7 2.127(10) . ?
Zn2 N9 2.269(10) . ?
Zn2 N22 2.209(10) 4_664 ?
Zn2 N23 2.115(11) 4_664 ?
Zn3 N10 2.207(11) . ?
Zn3 N11 2.153(11) . ?
Zn3 N13 2.116(13) . ?
Zn3 N15 2.282(11) . ?
Zn3 N20 2.121(11) . ?
Zn3 N21 2.302(12) . ?
Zn4 N16 2.260(12) . ?
Zn4 N16 2.260(12) 4_664 ?
Zn4 N16 2.260(12) 5_566 ?
Zn4 N17 2.165(13) 5_566 ?
Zn4 N17 2.165(13) . ?
Zn4 N17 2.165(13) 4_664 ?
N1 C2 1.377(18) . ?
N1 C3 1.448(19) . ?
N1 C4 1.336(16) . ?
N2 C1 1.370(17) . ?
N2 C4 1.343(16) . ?
N3 C5 1.286(16) . ?
N3 C6 1.462(16) . ?
N4 C13 1.430(17) . ?
N4 C14 1.283(16) . ?
N5 C15 1.293(17) . ?
N5 C18 1.349(19) . ?
N6 C15 1.344(18) . ?
N6 C16 1.43(2) . ?
N6 C17 1.39(2) . ?
N7 C21 1.394(18) . ?
N7 C22 1.334(17) . ?
N8 C19 1.435(18) . ?
N8 C20 1.38(2) . ?
N8 C22 1.328(16) . ?
N9 C23 1.275(17) . ?
N9 C24 1.473(16) . ?
N10 C31 1.460(18) . ?
N10 C32 1.273(17) . ?
N11 C33 1.333(17) . ?
N11 C36 1.347(18) . ?
N12 C33 1.317(18) . ?
N12 C34 1.47(2) . ?
N12 C35 1.34(2) . ?
N13 C39 1.37(2) . ?
N13 C40 1.324(19) . ?
N14 C37 1.52(2) . ?
N14 C38 1.32(2) . ?
N14 C40 1.320(19) . ?
N15 C41 1.280(19) . ?
N15 C42 1.418(18) . ?
N16 C49 1.469(19) . ?
N16 C50 1.257(19) . ?
N17 C51 1.36(2) . ?
N17 C54 1.36(2) . ?
N18 C51 1.29(2) . ?
N18 C52 1.47(3) . ?
N18 C53 1.31(2) . ?
N19 C56 1.40(2) . ?
N19 C57 1.47(2) . ?
N19 C58 1.391(19) . ?
N20 C55 1.369(18) . ?
N20 C58 1.309(18) . ?
N21 C59 1.278(17) . ?
N21 C60 1.464(18) . ?
N22 Zn2 2.209(10) 5_566 ?
N22 C67 1.465(16) . ?
N22 C68 1.283(17) . ?
N23 Zn2 2.115(10) 5_566 ?
N23 C69 1.344(18) . ?
N23 C70 1.394(19) . ?
N24 C69 1.335(18) . ?
N24 C71 1.39(2) . ?
N24 C72 1.44(2) . ?
C1 C2 1.356(19) . ?
C4 C5 1.448(18) . ?
C6 C8 1.508(19) . ?
C7 C8 1.422(18) . ?
C7 C12 1.402(18) . ?
C8 C9 1.383(18) . ?
C9 C10 1.367(18) . ?
C10 C11 1.366(18) . ?
C11 C12 1.403(18) . ?
C12 C13 1.486(19) . ?
C14 C15 1.47(2) . ?
C17 C18 1.34(2) . ?
C20 C21 1.33(2) . ?
C22 C23 1.431(19) . ?
C24 C26 1.482(19) . ?
C25 C26 1.410(19) . ?
C25 C30 1.38(2) . ?
C26 C27 1.38(2) . ?
C27 C28 1.39(2) . ?
C28 C29 1.36(2) . ?
C29 C30 1.37(2) . ?
C30 C31 1.497(19) . ?
C32 C33 1.40(2) . ?
C35 C36 1.36(2) . ?
C38 C39 1.36(3) . ?
C40 C41 1.39(2) . ?
C42 C44 1.55(2) . ?
C43 C44 1.42(2) . ?
C43 C48 1.35(2) . ?
C44 C45 1.40(2) . ?
C45 C46 1.39(2) . ?
C46 C47 1.36(2) . ?
C47 C48 1.35(2) . ?
C48 C49 1.52(2) . ?
C50 C51 1.43(2) . ?
C53 C54 1.37(3) . ?
C55 C56 1.32(2) . ?
C58 C59 1.42(2) . ?
C60 C62 1.487(18) . ?
C61 C62 1.420(18) . ?
C61 C66 1.414(18) . ?
C62 C63 1.357(18) . ?
C63 C64 1.38(2) . ?
C64 C65 1.37(2) . ?
C65 C66 1.401(19) . ?
C66 C67 1.471(19) . ?
C68 C69 1.43(2) . ?
C70 C71 1.35(2) . ?
F3 Sb2 1.841(11) . ?
F3 Sb2 1.96(2) 5_566 ?
F3 Sb1 1.891(12) . ?
F4 Sb2 1.759(9) 5_566 ?
F4 Sb2 1.759(9) . ?
F4 Sb2 1.759(9) 4_664 ?
F4 Sb1 1.820(9) . ?
F4 Sb1 1.820(9) 4_664 ?
F4 Sb1 1.820(9) 5_566 ?
Sb2 F3 1.96(2) 4_664 ?
Sb2 Sb2 2.369(13) 5_566 ?
Sb2 Sb2 2.369(13) 4_664 ?
Sb2 F1 1.807(17) . ?
Sb2 F2 1.847(15) . ?
F2 Sb2 1.847(15) 5_566 ?
F2 Sb2 1.847(15) 4_664 ?
Sb1 Sb1 2.574(13) 4_664 ?
Sb1 Sb1 2.574(13) 5_566 ?
Sb1 F5 1.858(13) . ?
Sb1 F5 1.84(2) 4_664 ?
Sb1 F6 1.804(17) . ?
Sb1 F7 1.860(15) . ?
F5 Sb1 1.84(2) 5_566 ?
F7 Sb1 1.860(15) 5_566 ?
F7 Sb1 1.860(15) 4_664 ?
Sb5 F14 1.848(13) . ?
Sb5 F15 1.860(16) . ?
Sb5 F16 1.837(14) . ?
Sb5 F17 1.811(14) . ?
Sb5 F18 1.911(18) . ?
Sb5 F19 1.797(12) . ?
Sb7 F26 1.878(10) . ?
Sb7 F27 1.794(14) . ?
Sb7 F28 1.869(8) . ?
Sb7 F29 1.928(13) . ?
Sb7 F30 1.860(11) . ?
Sb7 F31 1.852(9) . ?
Sb3 F20 1.867(9) . ?
Sb3 F21 1.853(9) . ?
Sb3 F22 1.862(10) . ?
Sb3 F23 1.866(10) . ?
Sb3 F24 1.861(8) . ?
Sb3 F25 1.846(10) . ?
Sb4 F8 1.848(14) . ?
Sb4 F9 1.867(12) . ?
Sb4 F10 1.855(12) . ?
Sb4 F11 1.806(13) . ?
Sb4 F12 1.863(13) . ?
Sb4 F13 1.783(14) . ?
Sb6 F32 1.83(2) 7_564 ?
Sb6 F32 1.83(2) . ?
Sb6 F32 1.83(2) 6_655 ?
Sb6 F33 1.79(2) 7_564 ?
Sb6 F33 1.79(2) 6_655 ?
Sb6 F33 1.79(2) . ?

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
N2 Zn1 N2 94.4(4) . 5_566 ?
N2 Zn1 N2 94.4(4) . 4_664 ?
N2 Zn1 N2 94.4(4) 5_566 4_664 ?
N2 Zn1 N3 97.0(4) . 4_664 ?
N2 Zn1 N3 165.9(4) 4_664 . ?
N2 Zn1 N3 76.5(4) . . ?
N2 Zn1 N3 165.9(4) 5_566 4_664 ?
N2 Zn1 N3 165.9(4) . 5_566 ?
N2 Zn1 N3 97.0(4) 5_566 . ?
N2 Zn1 N3 76.5(4) 5_566 5_566 ?
N2 Zn1 N3 97.0(4) 4_664 5_566 ?
N2 Zn1 N3 76.5(4) 4_664 4_664 ?
N3 Zn1 N3 93.6(4) 5_566 . ?
N3 Zn1 N3 93.6(4) 5_566 4_664 ?
N3 Zn1 N3 93.6(4) 4_664 . ?
N5 Zn2 N4 76.8(4) . . ?
N5 Zn2 N7 94.0(4) . . ?
N5 Zn2 N9 95.9(4) . . ?
N5 Zn2 N22 164.8(4) . 4_664 ?
N7 Zn2 N4 165.7(4) . . ?
N7 Zn2 N9 76.3(4) . . ?
N7 Zn2 N22 98.4(4) . 4_664 ?
N9 Zn2 N4 93.4(4) . . ?
N22 Zn2 N4 92.5(4) 4_664 . ?
N22 Zn2 N9 95.5(4) 4_664 . ?
N23 Zn2 N4 99.5(4) 4_664 . ?
N23 Zn2 N5 93.4(4) 4_664 . ?
N23 Zn2 N7 92.0(4) 4_664 . ?
N23 Zn2 N9 165.5(4) 4_664 . ?
N23 Zn2 N22 77.5(4) 4_664 4_664 ?
N10 Zn3 N15 94.5(4) . . ?
N10 Zn3 N21 92.2(4) . . ?
N11 Zn3 N10 77.3(5) . . ?
N11 Zn3 N15 163.8(4) . . ?
N11 Zn3 N21 100.4(4) . . ?
N13 Zn3 N10 101.1(4) . . ?
N13 Zn3 N11 91.9(5) . . ?
N13 Zn3 N15 75.8(5) . . ?
N13 Zn3 N20 93.8(5) . . ?
N13 Zn3 N21 163.6(5) . . ?
N15 Zn3 N21 93.8(4) . . ?
N20 Zn3 N10 162.5(4) . . ?
N20 Zn3 N11 93.4(5) . . ?
N20 Zn3 N15 97.8(4) . . ?
N20 Zn3 N21 74.8(4) . . ?
N16 Zn4 N16 93.5(4) . 5_566 ?
N16 Zn4 N16 93.5(4) . 4_664 ?
N16 Zn4 N16 93.5(4) 5_566 4_664 ?
N17 Zn4 N16 163.1(5) . 4_664 ?
N17 Zn4 N16 75.2(6) 4_664 4_664 ?
N17 Zn4 N16 99.6(5) 5_566 4_664 ?
N17 Zn4 N16 99.6(5) 4_664 . ?
N17 Zn4 N16 163.1(5) 5_566 . ?
N17 Zn4 N16 75.2(6) . . ?
N17 Zn4 N16 75.2(6) 5_566 5_566 ?
N17 Zn4 N16 99.6(5) . 5_566 ?
N17 Zn4 N16 163.1(5) 4_664 5_566 ?
N17 Zn4 N17 94.0(6) 5_566 . ?
N17 Zn4 N17 94.0(6) 5_566 4_664 ?
N17 Zn4 N17 94.0(6) 4_664 . ?
C2 N1 C3 126.0(12) . . ?
C4 N1 C2 107.6(11) . . ?
C4 N1 C3 126.4(12) . . ?
C1 N2 Zn1 141.1(9) . . ?
C4 N2 Zn1 113.2(8) . . ?
C4 N2 C1 105.7(10) . . ?
C5 N3 Zn1 112.7(8) . . ?
C5 N3 C6 116.7(11) . . ?
C6 N3 Zn1 130.6(9) . . ?
C13 N4 Zn2 130.4(8) . . ?
C14 N4 Zn2 111.2(8) . . ?
C14 N4 C13 118.4(11) . . ?
C15 N5 Zn2 113.1(9) . . ?
C15 N5 C18 107.6(12) . . ?
C18 N5 Zn2 139.1(10) . . ?
C15 N6 C16 127.4(13) . . ?
C15 N6 C17 104.6(13) . . ?
C17 N6 C16 127.5(13) . . ?
C21 N7 Zn2 142.0(11) . . ?
C22 N7 Zn2 113.4(8) . . ?
C22 N7 C21 104.5(11) . . ?
C20 N8 C19 127.3(12) . . ?
C22 N8 C19 126.4(12) . . ?
C22 N8 C20 106.2(12) . . ?
C23 N9 Zn2 111.0(9) . . ?
C23 N9 C24 117.3(11) . . ?
C24 N9 Zn2 131.6(8) . . ?
C31 N10 Zn3 130.1(9) . . ?
C32 N10 Zn3 110.6(9) . . ?
C32 N10 C31 119.3(12) . . ?
C33 N11 Zn3 111.0(9) . . ?
C33 N11 C36 104.9(13) . . ?
C36 N11 Zn3 143.5(12) . . ?
C33 N12 C34 124.5(15) . . ?
C33 N12 C35 109.9(13) . . ?
C35 N12 C34 125.6(14) . . ?
C39 N13 Zn3 139.7(13) . . ?
C40 N13 Zn3 113.2(11) . . ?
C40 N13 C39 107.0(14) . . ?
C38 N14 C37 126.9(16) . . ?
C40 N14 C37 124.5(17) . . ?
C40 N14 C38 108.4(13) . . ?
C41 N15 Zn3 110.3(10) . . ?
C41 N15 C42 119.3(12) . . ?
C42 N15 Zn3 130.2(9) . . ?
C49 N16 Zn4 129.9(10) . . ?
C50 N16 Zn4 112.2(10) . . ?
C50 N16 C49 117.7(13) . . ?
C51 N17 Zn4 114.1(12) . . ?
C54 N17 Zn4 140.5(16) . . ?
C54 N17 C51 105.3(16) . . ?
C51 N18 C52 125.8(18) . . ?
C51 N18 C53 110.0(16) . . ?
C53 N18 C52 124.2(17) . . ?
C56 N19 C57 127.5(14) . . ?
C58 N19 C56 105.5(14) . . ?
C58 N19 C57 126.7(14) . . ?
C55 N20 Zn3 139.6(11) . . ?
C58 N20 Zn3 112.7(9) . . ?
C58 N20 C55 107.7(12) . . ?
C59 N21 Zn3 113.4(10) . . ?
C59 N21 C60 116.6(12) . . ?
C60 N21 Zn3 129.9(9) . . ?
C67 N22 Zn2 129.3(8) . 5_566 ?
C68 N22 Zn2 112.5(9) . 5_566 ?
C68 N22 C67 118.1(11) . . ?
C69 N23 Zn2 111.8(8) . 5_566 ?
C69 N23 C70 104.2(12) . . ?
C70 N23 Zn2 143.7(11) . 5_566 ?
C69 N24 C71 106.0(13) . . ?
C69 N24 C72 127.0(15) . . ?
C71 N24 C72 126.8(14) . . ?
C2 C1 N2 109.7(12) . . ?
C1 C2 N1 106.3(12) . . ?
N1 C4 N2 110.7(11) . . ?
N1 C4 C5 128.4(12) . . ?
N2 C4 C5 120.9(11) . . ?
N3 C5 C4 116.6(11) . . ?
N3 C6 C8 111.3(11) . . ?
C12 C7 C8 119.0(12) . . ?
C7 C8 C6 117.4(12) . . ?
C9 C8 C6 123.1(12) . . ?
C9 C8 C7 119.5(12) . . ?
C10 C9 C8 120.0(12) . . ?
C11 C10 C9 122.3(11) . . ?
C10 C11 C12 119.3(12) . . ?
C7 C12 C11 119.8(12) . . ?
C7 C12 C13 118.5(12) . . ?
C11 C12 C13 121.8(12) . . ?
N4 C13 C12 112.7(10) . . ?
N4 C14 C15 116.8(12) . . ?
N5 C15 N6 111.9(12) . . ?
N5 C15 C14 121.6(12) . . ?
N6 C15 C14 126.0(13) . . ?
C18 C17 N6 107.4(13) . . ?
C17 C18 N5 108.4(15) . . ?
C21 C20 N8 107.7(14) . . ?
C20 C21 N7 109.3(14) . . ?
N7 C22 C23 119.7(12) . . ?
N8 C22 N7 112.2(12) . . ?
N8 C22 C23 127.9(13) . . ?
N9 C23 C22 119.5(12) . . ?
N9 C24 C26 108.7(10) . . ?
C30 C25 C26 122.6(14) . . ?
C25 C26 C24 118.9(13) . . ?
C27 C26 C24 124.7(12) . . ?
C27 C26 C25 116.4(14) . . ?
C26 C27 C28 122.0(12) . . ?
C29 C28 C27 118.8(13) . . ?
C28 C29 C30 122.1(13) . . ?
C25 C30 C31 119.4(13) . . ?
C29 C30 C25 118.0(13) . . ?
C29 C30 C31 122.6(12) . . ?
N10 C31 C30 111.1(11) . . ?
N10 C32 C33 121.3(14) . . ?
N11 C33 C32 119.7(13) . . ?
N12 C33 N11 109.9(12) . . ?
N12 C33 C32 130.4(14) . . ?
N12 C35 C36 104.6(14) . . ?
N11 C36 C35 110.7(15) . . ?
N14 C38 C39 108.4(15) . . ?
C38 C39 N13 106.2(17) . . ?
N13 C40 C41 121.3(14) . . ?
N14 C40 N13 109.9(14) . . ?
N14 C40 C41 128.8(15) . . ?
N15 C41 C40 119.2(14) . . ?
N15 C42 C44 112.9(11) . . ?
C48 C43 C44 119.4(14) . . ?
C43 C44 C42 120.9(13) . . ?
C45 C44 C42 120.5(14) . . ?
C45 C44 C43 118.4(15) . . ?
C46 C45 C44 119.9(14) . . ?
C47 C46 C45 119.1(14) . . ?
C48 C47 C46 122.1(15) . . ?
C43 C48 C49 115.8(13) . . ?
C47 C48 C43 121.1(15) . . ?
C47 C48 C49 123.1(14) . . ?
N16 C49 C48 111.1(12) . . ?
N16 C50 C51 121.4(16) . . ?
N17 C51 C50 116.8(17) . . ?
N18 C51 N17 109.9(15) . . ?
N18 C51 C50 133.3(19) . . ?
N18 C53 C54 107.3(16) . . ?
N17 C54 C53 107.5(18) . . ?
C56 C55 N20 110.0(14) . . ?
C55 C56 N19 107.2(14) . . ?
N19 C58 C59 125.5(15) . . ?
N20 C58 N19 109.5(14) . . ?
N20 C58 C59 124.9(13) . . ?
N21 C59 C58 114.1(14) . . ?
N21 C60 C62 111.5(11) . . ?
C66 C61 C62 119.6(12) . . ?
C61 C62 C60 119.0(11) . . ?
C63 C62 C60 121.6(11) . . ?
C63 C62 C61 119.3(11) . . ?
C62 C63 C64 121.2(12) . . ?
C65 C64 C63 120.8(12) . . ?
C64 C65 C66 120.1(13) . . ?
C61 C66 C67 118.3(12) . . ?
C65 C66 C61 118.8(13) . . ?
C65 C66 C67 122.9(12) . . ?
N22 C67 C66 110.9(10) . . ?
N22 C68 C69 117.6(13) . . ?
N23 C69 C68 120.3(13) . . ?
N24 C69 N23 112.7(13) . . ?
N24 C69 C68 126.9(16) . . ?
C71 C70 N23 109.8(15) . . ?
C70 C71 N24 107.3(13) . . ?
Sb2 F3 Sb2 77.0(7) . 5_566 ?
Sb2 F4 Sb2 84.6(6) 4_664 5_566 ?
Sb2 F4 Sb2 84.6(6) . 5_566 ?
Sb2 F4 Sb2 84.6(6) . 4_664 ?
Sb1 F4 Sb1 90.0(6) 4_664 5_566 ?
Sb1 F4 Sb1 90.0(6) . 5_566 ?
Sb1 F4 Sb1 90.0(6) . 4_664 ?
F3 Sb2 F3 150.4(8) . 4_664 ?
F3 Sb2 Sb2 53.8(7) . 5_566 ?
F3 Sb2 Sb2 107.9(4) 4_664 5_566 ?
F3 Sb2 Sb2 49.2(4) 4_664 4_664 ?
F3 Sb2 Sb2 112.4(7) . 4_664 ?
F3 Sb2 F2 92.8(7) . . ?
F4 Sb2 F3 73.9(4) . 4_664 ?
F4 Sb2 F3 77.1(5) . . ?
F4 Sb2 Sb2 47.7(3) . 5_566 ?
F4 Sb2 Sb2 47.7(3) . 4_664 ?
F4 Sb2 F1 172(2) . . ?
F4 Sb2 F2 81.2(8) . . ?
Sb2 Sb2 Sb2 60.002(1) 4_664 5_566 ?
F1 Sb2 F3 101(2) . 4_664 ?
F1 Sb2 F3 107(2) . . ?
F1 Sb2 Sb2 140(2) . 5_566 ?
F1 Sb2 Sb2 133(2) . 4_664 ?
F1 Sb2 F2 105(2) . . ?
F2 Sb2 F3 89.0(5) . 4_664 ?
F2 Sb2 Sb2 50.1(4) . 5_566 ?
F2 Sb2 Sb2 50.1(4) . 4_664 ?
Sb2 F2 Sb2 79.8(9) . 5_566 ?
Sb2 F2 Sb2 79.7(9) . 4_664 ?
Sb2 F2 Sb2 79.7(9) 4_664 5_566 ?
F3 Sb1 Sb1 107.9(4) . 4_664 ?
F3 Sb1 Sb1 106.0(6) . 5_566 ?
F4 Sb1 F3 74.4(6) . . ?
F4 Sb1 Sb1 45.0(3) . 4_664 ?
F4 Sb1 Sb1 45.0(3) . 5_566 ?
F4 Sb1 F5 70.6(7) . 4_664 ?
F4 Sb1 F5 70.1(8) . . ?
F4 Sb1 F7 72.2(8) . . ?
Sb1 Sb1 Sb1 60.000(1) 5_566 4_664 ?
F5 Sb1 F3 81.9(10) . . ?
F5 Sb1 F3 85.0(9) 4_664 . ?
F5 Sb1 Sb1 103.9(7) . 4_664 ?
F5 Sb1 Sb1 104.5(5) 4_664 5_566 ?
F5 Sb1 Sb1 46.2(5) 4_664 4_664 ?
F5 Sb1 Sb1 45.6(7) . 5_566 ?
F5 Sb1 F5 140.6(14) 4_664 . ?
F5 Sb1 F7 85.7(6) 4_664 . ?
F5 Sb1 F7 85.2(8) . . ?
F6 Sb1 F3 112(2) . . ?
F6 Sb1 F4 174(2) . . ?
F6 Sb1 Sb1 132(2) . 4_664 ?
F6 Sb1 Sb1 129(2) . 5_566 ?
F6 Sb1 F5 108(2) . . ?
F6 Sb1 F5 111(2) . 4_664 ?
F6 Sb1 F7 102(2) . . ?
F7 Sb1 F3 146.6(9) . . ?
F7 Sb1 Sb1 46.2(5) . 4_664 ?
F7 Sb1 Sb1 46.2(5) . 5_566 ?
Sb1 F5 Sb1 88.3(9) 5_566 . ?
Sb1 F7 Sb1 87.6(9) 4_664 . ?
Sb1 F7 Sb1 87.6(9) 5_566 4_664 ?
Sb1 F7 Sb1 87.6(9) 5_566 . ?
F14 Sb5 F15 82.3(10) . . ?
F14 Sb5 F18 88.0(7) . . ?
F15 Sb5 F18 94.2(11) . . ?
F16 Sb5 F14 163.0(9) . . ?
F16 Sb5 F15 85.2(8) . . ?
F16 Sb5 F18 81.5(8) . . ?
F17 Sb5 F14 94.2(9) . . ?
F17 Sb5 F15 173.9(11) . . ?
F17 Sb5 F16 97.3(8) . . ?
F17 Sb5 F18 80.7(10) . . ?
F19 Sb5 F14 89.6(6) . . ?
F19 Sb5 F15 89.0(9) . . ?
F19 Sb5 F16 101.6(8) . . ?
F19 Sb5 F17 95.9(8) . . ?
F19 Sb5 F18 175.7(9) . . ?
F26 Sb7 F29 87.0(5) . . ?
F27 Sb7 F26 90.5(5) . . ?
F27 Sb7 F28 90.9(5) . . ?
F27 Sb7 F29 174.7(6) . . ?
F27 Sb7 F30 89.3(6) . . ?
F27 Sb7 F31 93.8(6) . . ?
F28 Sb7 F26 178.5(5) . . ?
F28 Sb7 F29 91.6(4) . . ?
F30 Sb7 F26 89.7(5) . . ?
F30 Sb7 F28 90.8(4) . . ?
F30 Sb7 F29 85.9(6) . . ?
F31 Sb7 F26 87.0(5) . . ?
F31 Sb7 F28 92.4(4) . . ?
F31 Sb7 F29 90.8(6) . . ?
F31 Sb7 F30 175.5(6) . . ?
F21 Sb3 F20 89.5(4) . . ?
F21 Sb3 F22 90.5(5) . . ?
F21 Sb3 F23 178.9(5) . . ?
F21 Sb3 F24 89.1(4) . . ?
F22 Sb3 F20 179.3(4) . . ?
F22 Sb3 F23 90.6(5) . . ?
F23 Sb3 F20 89.4(5) . . ?
F24 Sb3 F20 89.3(4) . . ?
F24 Sb3 F22 91.4(4) . . ?
F24 Sb3 F23 90.7(4) . . ?
F25 Sb3 F20 88.2(4) . . ?
F25 Sb3 F21 90.3(5) . . ?
F25 Sb3 F22 91.1(5) . . ?
F25 Sb3 F23 89.8(5) . . ?
F25 Sb3 F24 177.4(4) . . ?
F8 Sb4 F9 87.9(6) . . ?
F8 Sb4 F10 89.7(7) . . ?
F8 Sb4 F12 91.6(7) . . ?
F10 Sb4 F9 88.7(6) . . ?
F10 Sb4 F12 178.2(6) . . ?
F11 Sb4 F8 90.6(7) . . ?
F11 Sb4 F9 178.4(7) . . ?
F11 Sb4 F10 90.8(6) . . ?
F11 Sb4 F12 90.4(6) . . ?
F12 Sb4 F9 90.2(6) . . ?
F13 Sb4 F8 179.2(7) . . ?
F13 Sb4 F9 92.7(7) . . ?
F13 Sb4 F10 89.7(6) . . ?
F13 Sb4 F11 88.9(8) . . ?
F13 Sb4 F12 89.0(6) . . ?
F32 Sb6 F32 98(2) . 6_655 ?
F32 Sb6 F32 98(2) . 7_564 ?
F32 Sb6 F32 98(2) 7_564 6_655 ?
F33 Sb6 F32 84.5(12) . . ?
F33 Sb6 F32 85(2) . 6_655 ?
F33 Sb6 F32 84.5(12) 7_564 7_564 ?
F33 Sb6 F32 84.5(12) 6_655 6_655 ?
F33 Sb6 F32 85(2) 6_655 7_564 ?
F33 Sb6 F32 175(2) 6_655 . ?
F33 Sb6 F32 175(2) . 7_564 ?
F33 Sb6 F32 175(2) 7_564 6_655 ?
F33 Sb6 F32 85(2) 7_564 . ?
F33 Sb6 F33 92.3(14) 6_655 7_564 ?
F33 Sb6 F33 92.3(14) 6_655 . ?
F33 Sb6 F33 92.3(14) 7_564 . ?

_shelx_SHELXL_version_number     2014/7
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          ?
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 0.000 2089 671 ' '
2 0.500 0.000 0.000 2181 765 ' '
3 0.500 0.000 0.500 2086 671 ' '
4 1.000 0.000 0.500 2178 765 ' '
5 0.500 0.500 0.000 2087 671 ' '
6 0.000 0.500 0.500 2086 671 ' '
7 0.500 0.500 0.500 2174 765 ' '
8 0.000 0.500 1.000 2174 764 ' '

_platon_squeeze_void_probe_radius 1.20
_vrf_PLAT051_cxy77               
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      11.43 %     
RESPONSE: Some anions and solvent molecules can not be solved unambiguously 
due to severe disorder and were masked by SQUEEZE/PLATON programm. 
;
_vrf_PLAT434_cxy77               
;
PROBLEM: Short Inter HL..HL Contact F4     ..  F5      ..       2.12 Ang.  
RESPONSE: The Central SbF6 anion is disordered. 
;
# start Validation Reply Form
_vrf_THETM01_cxy77               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffraction signal is very weak in high 2theta angle. 
Using very Long exposure time (30s) have not give observable reflections
in high 2theta angle.
;
####################################################################### 
# 
# 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_cd2
_database_code_depnum_ccdc_archive 'CCDC 1455140'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-03-31 downloaded from the CCDC.
;
_audit_creation_date             2016-01-15
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C216 H240 Cd8 N72, 16(C F3 O3 S)'
_chemical_formula_sum            'C232 H240 Cd8 F48 N72 O48 S16'
_chemical_formula_weight         7129.11
_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 0.0040 0.0020 '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'
Cd Cd -0.6300 1.4480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0220 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0140 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1440 0.1500 '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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   41.313(5)
_cell_length_b                   41.313(5)
_cell_length_c                   41.313(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     70513(25)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2278
_cell_measurement_temperature    100
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             28736
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            24838
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        27.905
_diffrn_reflns_theta_max         29.761
_diffrn_reflns_theta_min         0.937
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Mar CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.780
_diffrn_source                   'synchrotron radiation'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15830
_reflns_number_total             24838
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1380
_refine_ls_number_reflns         24838
_refine_ls_number_restraints     654
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.1226
_refine_ls_restrained_S_all      1.081
_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)+(0.2000P)²+90.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3474
_refine_ls_wR_factor_ref         0.3748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-O1 = S1-O2 = S1-O3
 1.44 with sigma of 0.02
 F2-C1 = F1-C1 = F3-C1
 1.34 with sigma of 0.02
 S1-C1
 1.82 with sigma of 0.02
 F20-C7 = F21-C7 = F19-C7
 1.34 with sigma of 0.02
 S7-C7
 1.82 with sigma of 0.02
 O19-S7
 1.44 with sigma of 0.02
 S7-O20
 1.44 with sigma of 0.02
 N12-C45 = N12-C43
 1.38 with sigma of 0.02
 C45-C44
 1.41 with sigma of 0.02
 N11-C44 = N11-C43
 1.36 with sigma of 0.02
 N14-C50
 1.38 with sigma of 0.02
 C49-C48
 1.41 with sigma of 0.02
 N19-C66 = N19-C68
 1.38 with sigma of 0.02
 C67-C66
 1.41 with sigma of 0.02
 N20-C68 = N20-C67
 1.36 with sigma of 0.02
 N17-C62 = N17-C61
 1.36 with sigma of 0.02
 N18-C61 = N18-C63
 1.38 with sigma of 0.02
 N12-C46 = N1-C11 = N7-C29 = N13-C47 = N6-C28 = N19-C65 = N24-C82 = N18-C64
 1.48 with sigma of 0.02
 O2-C1
 2.56 with sigma of 0.03
 C1-O3
 2.56 with sigma of 0.03
 O1-C1
 2.56 with sigma of 0.03
 F2-S1
 2.6 with sigma of 0.03
 F3-S1
 2.6 with sigma of 0.03
 F1-S1
 2.6 with sigma of 0.03
 F2-F1
 2.18 with sigma of 0.03
 F1-F3
 2.18 with sigma of 0.03
 F2-F3
 2.18 with sigma of 0.03
 O1-O2
 2.45 with sigma of 0.03
 O2-O3
 2.45 with sigma of 0.03
 O1-O3
 2.45 with sigma of 0.03
 F20-F21
 2.18 with sigma of 0.04
 F19-F21
 2.18 with sigma of 0.04
 F19-F20
 2.18 with sigma of 0.04
 F21-S7
 2.6 with sigma of 0.04
 S7-F19
 2.6 with sigma of 0.04
 F20-S7
 2.6 with sigma of 0.04
 O20-O19
 2.45 with sigma of 0.04
 C2-O5
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S2 \\sim O4 \\sim O5 \\sim O6 \\sim C2 \\sim F4 \\sim F5 \\sim F6: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
F18 \\sim S6 \\sim O16 \\sim O17 \\sim O18 \\sim C6 \\sim F16 \\sim F17: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
S1 \\sim O1 \\sim O2 \\sim O3 \\sim C1 \\sim F1 \\sim F2 \\sim F3: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
S3 \\sim O7 \\sim O8 \\sim O9 \\sim C3 \\sim F7 \\sim F8 \\sim F9: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
S5 \\sim O13 \\sim O14 \\sim O15 \\sim C5 \\sim F13 \\sim F14 \\sim F15: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
S4 \\sim O12 \\sim O11 \\sim O10 \\sim F11 \\sim C4 \\sim F12 \\sim F10: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
S7 \\sim O19 \\sim C7 \\sim F21 \\sim F20 \\sim F19 \\sim O20: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Same fragment restrains
{S1, O1, O2, O3, C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{S2, O4, O5, O6, C2, F4, F5, F6}
{S1, O1, O2, O3, C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{S3, O7, O8, O9, C3, F7, F8, F9}
{S1, O1, O2, O3, C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{S4, O10, O11, O12, C4, F10, F11, F12}
{S1, O1, O2, O3, C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{S5, O13, O14, O15, C5, F13, F14, F15}
{S1, O1, O2, O3, C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{S6, O16, O17, O18, C6, F16, F17, F18}
5. Others
 Fixed Sof: S3(0.5) O7(0.5) O8(0.5) O9(0.5) C3(0.5) F7(0.5) F8(0.5) F9(0.5)
 S6(0.5) O16(0.5) O17(0.5) O18(0.5) C6(0.5) F16(0.5) F17(0.5) F18(0.5)
 C7(0.33333) F21(0.33333) F20(0.33333) F19(0.33333) O20(0.66667)
6.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C59(H59A,H59B), C23(H23A,H23B), C70(H70A,H70B), C41(H41A,
 H41B), C34(H34A,H34B), C77(H77A,H77B), C16(H16A,H16B)
6.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C31(H31), C40(H40), C30(H30), C42(H42), C24(H24), C54(H54),
 C33(H33), C13(H13), C73(H73), C15(H15), C19(H19), C76(H76), C49(H49), C74(H74),
  C26(H26), C78(H78), C36(H36), C72(H72), C48(H48), C51(H51), C63(H63),
 C62(H62), C66(H66), C45(H45), C58(H58), C69(H69), C57(H57), C22(H22), C60(H60),
  C38(H38), C56(H56), C12(H12), C18(H18), C81(H81), C20(H20), C27(H27),
 C67(H67), C44(H44), C80(H80)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C11(H11A,H11B,H11C), C47(H47A,H47B,H47C), C46(H46A,H46B,
 H46C), C29(H29A,H29B,H29C), C82(H82A,H82B,H82C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.500 0.000 0.000 1326 517 ' '
2 0.064 0.064 0.064 870 312 ' '
3 0.564 0.064 0.436 869 312 ' '
4 1.000 0.000 0.500 1326 517 ' '
5 0.436 -0.064 0.563 869 312 ' '
6 -0.064 -0.064 0.936 868 312 ' '
7 0.273 0.227 0.772 91 11 ' '
8 0.773 0.227 0.727 91 11 ' '
9 0.773 0.272 0.227 91 11 ' '
10 0.272 0.273 0.272 91 11 ' '
11 0.563 0.436 -0.064 869 312 ' '
12 0.064 0.436 0.563 869 312 ' '
13 0.000 0.500 0.000 1326 517 ' '
14 0.500 0.500 0.500 1326 517 ' '
15 0.436 0.564 0.064 869 312 ' '
16 0.936 0.564 0.437 869 312 ' '
17 0.227 0.727 0.772 91 11 ' '
18 0.727 0.727 0.727 91 11 ' '
19 0.727 0.772 0.227 91 11 ' '
20 0.227 0.772 0.272 91 11 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
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
Cd1 Cd 0.80970(2) 0.80970(2) 0.80970(2) 0.0799(3) Uani 1 3 d S T P . .
Cd4 Cd 0.58220(2) 0.58220(2) 0.58220(2) 0.0905(3) Uani 1 3 d S T P . .
Cd3 Cd 0.54599(2) 0.79311(2) 0.63515(2) 0.0902(2) Uani 1 1 d . . . . .
Cd2 Cd 0.75560(2) 0.85121(2) 0.59573(2) 0.0929(2) Uani 1 1 d . . . . .
N16 N 0.58231(15) 0.81781(15) 0.67315(15) 0.0837(15) Uani 1 1 d . . . . .
N14 N 0.77001(18) 0.84660(19) 0.54212(17) 0.1013(19) Uani 1 1 d D . . . .
N7 N 0.72261(17) 0.62375(16) 0.46817(15) 0.0917(17) Uani 1 1 d D . . . .
N13 N 0.7634(2) 0.8211(2) 0.49574(16) 0.108(2) Uani 1 1 d D . . . .
N8 N 0.76475(16) 0.61769(17) 0.50063(15) 0.0894(16) Uani 1 1 d . . . . .
N22 N 0.56269(17) 0.60702(17) 0.63192(18) 0.0946(17) Uani 1 1 d . . . . .
N4 N 0.72350(17) 0.85684(15) 0.64346(14) 0.0844(15) Uani 1 1 d . . . . .
N10 N 0.79402(17) 0.81482(17) 0.61960(16) 0.0912(17) Uani 1 1 d . . . . .
N1 N 0.90814(16) 0.77317(17) 0.80106(19) 0.0956(18) Uani 1 1 d D . . . .
N3 N 0.83069(15) 0.78450(14) 0.76167(15) 0.0811(14) Uani 1 1 d . . . . .
N15 N 0.72373(15) 0.80844(15) 0.57215(15) 0.0820(14) Uani 1 1 d . . . . .
N17 N 0.51584(16) 0.82768(19) 0.6680(2) 0.104(2) Uani 1 1 d D . . . .
N5 N 0.7224(2) 0.89507(16) 0.58857(16) 0.107(2) Uani 1 1 d . . . . .
N21 N 0.58549(19) 0.77527(17) 0.59686(17) 0.0985(19) Uani 1 1 d . . . . .
N18 N 0.5160(2) 0.8634(2) 0.7078(2) 0.115(2) Uani 1 1 d D . . . .
N6 N 0.6796(2) 0.92363(17) 0.60725(19) 0.118(3) Uani 1 1 d D . . . .
N9 N 0.74351(16) 0.66668(15) 0.54204(15) 0.0864(15) Uani 1 1 d . . . . .
N20 N 0.5474(2) 0.83143(17) 0.59485(19) 0.103(2) Uani 1 1 d D . . . .
N23 N 0.5415(2) 0.54932(18) 0.6062(2) 0.107(2) Uani 1 1 d . . . . .
N11 N 0.8008(3) 0.8812(2) 0.6085(2) 0.118(3) Uani 1 1 d D . . . .
N19 N 0.5706(3) 0.8479(3) 0.5495(2) 0.129(3) Uani 1 1 d D . . . .
N24 N 0.5071(2) 0.5419(3) 0.6448(3) 0.130(3) Uani 1 1 d D . . . .
N12 N 0.8513(2) 0.8822(4) 0.6251(3) 0.159(5) Uani 1 1 d D . . . .
N2 N 0.86289(14) 0.79497(15) 0.82003(15) 0.0816(14) Uani 1 1 d . . . . .
C28 C 0.6540(3) 0.9352(3) 0.6282(3) 0.139(4) Uani 1 1 d D . . . .
H28A H 0.6469 0.9176 0.6425 0.208 Uiso 1 1 calc GR . . . .
H28B H 0.6357 0.9425 0.6151 0.208 Uiso 1 1 calc GR . . . .
H28C H 0.6620 0.9532 0.6414 0.208 Uiso 1 1 calc GR . . . .
C52 C 0.69772(19) 0.78900(18) 0.5877(2) 0.0880(19) Uani 1 1 d . . . . .
H52A H 0.7070 0.7762 0.6056 0.106 Uiso 1 1 calc R . . . .
H52B H 0.6885 0.7737 0.5716 0.106 Uiso 1 1 calc R . . . .
C25 C 0.7022(3) 0.90029(19) 0.6132(2) 0.102(3) Uani 1 1 d . . . . .
C50 C 0.7546(2) 0.8234(2) 0.52612(19) 0.0901(19) Uani 1 1 d D . . . .
C37 C 0.7957(2) 0.7543(2) 0.53697(19) 0.0896(19) Uani 1 1 d . . . . .
H37 H 0.8072 0.7606 0.5181 0.108 Uiso 1 1 calc R . . . .
C55 C 0.63269(17) 0.82296(17) 0.64331(18) 0.0790(16) Uani 1 1 d . . . . .
C31 C 0.7677(2) 0.5956(2) 0.4761(2) 0.101(2) Uani 1 1 d . . . . .
H31 H 0.7848 0.5805 0.4735 0.121 Uiso 1 1 calc R . . . .
C40 C 0.76240(18) 0.73661(19) 0.59280(18) 0.0836(18) Uani 1 1 d . . . . .
H40 H 0.7515 0.7307 0.6121 0.100 Uiso 1 1 calc R . . . .
C30 C 0.7412(3) 0.5992(2) 0.4558(2) 0.102(2) Uani 1 1 d . . . . .
H30 H 0.7368 0.5870 0.4368 0.122 Uiso 1 1 calc R . . . .
C14 C 0.87748(17) 0.78182(18) 0.79426(18) 0.0806(17) Uani 1 1 d . . . . .
C61 C 0.5348(2) 0.8439(2) 0.6888(2) 0.096(2) Uani 1 1 d D . . . .
C32 C 0.7384(2) 0.63461(19) 0.49530(18) 0.0850(18) Uani 1 1 d . . . . .
C42 C 0.8213(2) 0.8287(3) 0.6260(2) 0.109(3) Uani 1 1 d . . . . .
H42 H 0.8389 0.8167 0.6345 0.131 Uiso 1 1 calc R . . . .
C59 C 0.61720(18) 0.81421(19) 0.6744(2) 0.0851(18) Uani 1 1 d . . . . .
H59A H 0.6226 0.7915 0.6798 0.102 Uiso 1 1 calc R . . . .
H59B H 0.6259 0.8282 0.6918 0.102 Uiso 1 1 calc R . . . .
C24 C 0.7045(2) 0.8806(2) 0.6419(2) 0.092(2) Uani 1 1 d . . . . .
H24 H 0.6914 0.8857 0.6600 0.111 Uiso 1 1 calc R . . . .
C54 C 0.65725(17) 0.80349(17) 0.62941(19) 0.0820(17) Uani 1 1 d . . . . .
H54 H 0.6642 0.7848 0.6408 0.098 Uiso 1 1 calc R . . . .
C33 C 0.72632(19) 0.65996(18) 0.51715(19) 0.0851(18) Uani 1 1 d . . . . .
H33 H 0.7065 0.6709 0.5130 0.102 Uiso 1 1 calc R . . . .
C17 C 0.8012(2) 0.8093(2) 0.71576(19) 0.0877(19) Uani 1 1 d . . . . .
C68 C 0.5683(3) 0.8243(2) 0.5720(2) 0.108(3) Uani 1 1 d D . . . .
C75 C 0.5647(2) 0.66591(19) 0.6219(2) 0.0907(19) Uani 1 1 d . . . . .
C13 C 0.8857(2) 0.7946(2) 0.8441(2) 0.096(2) Uani 1 1 d . . . . .
H13 H 0.8826 0.8026 0.8654 0.115 Uiso 1 1 calc R . . . .
C23 C 0.7259(2) 0.83700(18) 0.67296(19) 0.0871(18) Uani 1 1 d . . . . .
H23A H 0.7205 0.8143 0.6676 0.104 Uiso 1 1 calc R . . . .
H23B H 0.7099 0.8448 0.6890 0.104 Uiso 1 1 calc R . . . .
C71 C 0.5802(2) 0.7160(2) 0.5978(2) 0.096(2) Uani 1 1 d . . . . .
C73 C 0.5314(2) 0.6901(2) 0.5806(2) 0.093(2) Uani 1 1 d . . . . .
H73 H 0.5129 0.6893 0.5670 0.112 Uiso 1 1 calc R . . . .
C15 C 0.8599(2) 0.77687(19) 0.7635(2) 0.0872(18) Uani 1 1 d . . . . .
H15 H 0.8707 0.7680 0.7453 0.105 Uiso 1 1 calc R . . . .
C70 C 0.6031(2) 0.7449(2) 0.5959(2) 0.099(2) Uani 1 1 d . . . . .
H70A H 0.6185 0.7441 0.6143 0.118 Uiso 1 1 calc R . . . .
H70B H 0.6158 0.7437 0.5756 0.118 Uiso 1 1 calc R . . . .
C19 C 0.8080(2) 0.8651(2) 0.70117(19) 0.0882(19) Uani 1 1 d . . . . .
H19 H 0.8209 0.8842 0.7008 0.106 Uiso 1 1 calc R . . . .
C76 C 0.5855(2) 0.6919(2) 0.6193(2) 0.095(2) Uani 1 1 d . . . . .
H76 H 0.6039 0.6929 0.6330 0.114 Uiso 1 1 calc R . . . .
C49 C 0.7901(2) 0.8604(3) 0.5193(2) 0.108(3) Uani 1 1 d D . . . .
H49 H 0.8041 0.8782 0.5229 0.130 Uiso 1 1 calc R . . . .
C74 C 0.53655(19) 0.6658(2) 0.6017(2) 0.095(2) Uani 1 1 d . . . . .
H74 H 0.5214 0.6486 0.6033 0.113 Uiso 1 1 calc R . . . .
C26 C 0.7141(4) 0.9168(2) 0.5651(2) 0.139(5) Uani 1 1 d . . . . .
H26 H 0.7246 0.9197 0.5449 0.167 Uiso 1 1 calc R . . . .
C78 C 0.5404(2) 0.5912(2) 0.6458(3) 0.101(2) Uani 1 1 d . . . . .
H78 H 0.5311 0.5992 0.6652 0.122 Uiso 1 1 calc R . . . .
C43 C 0.8243(3) 0.8633(3) 0.6200(3) 0.122(4) Uani 1 1 d D . . . .
C36 C 0.7732(2) 0.7297(2) 0.5355(2) 0.093(2) Uani 1 1 d . . . . .
H36 H 0.7692 0.7191 0.5155 0.112 Uiso 1 1 calc R . . . .
C72 C 0.5522(2) 0.7159(2) 0.5779(2) 0.097(2) Uani 1 1 d . . . . .
H72 H 0.5480 0.7332 0.5633 0.116 Uiso 1 1 calc R . . . .
C48 C 0.7866(3) 0.8442(3) 0.4907(2) 0.118(3) Uani 1 1 d D . . . .
H48 H 0.7980 0.8482 0.4711 0.142 Uiso 1 1 calc R . . . .
C11 C 0.9320(2) 0.7595(3) 0.7784(3) 0.124(3) Uani 1 1 d D . . . .
H11A H 0.9208 0.7492 0.7603 0.185 Uiso 1 1 calc GR . . . .
H11B H 0.9453 0.7434 0.7897 0.185 Uiso 1 1 calc GR . . . .
H11C H 0.9460 0.7769 0.7702 0.185 Uiso 1 1 calc GR . . . .
C51 C 0.7292(2) 0.80369(19) 0.54242(19) 0.0882(19) Uani 1 1 d . . . . .
H51 H 0.7173 0.7879 0.5307 0.106 Uiso 1 1 calc R . . . .
C63 C 0.4854(3) 0.8608(4) 0.6970(4) 0.153(5) Uani 1 1 d D . . . .
H63 H 0.4673 0.8729 0.7044 0.184 Uiso 1 1 calc R . . . .
C62 C 0.4854(2) 0.8376(4) 0.6736(4) 0.137(4) Uani 1 1 d D . . . .
H62 H 0.4667 0.8297 0.6629 0.165 Uiso 1 1 calc R . . . .
C66 C 0.5488(4) 0.8712(3) 0.5578(3) 0.167(7) Uani 1 1 d D . . . .
H66 H 0.5440 0.8906 0.5463 0.200 Uiso 1 1 calc R . . . .
C47 C 0.7495(4) 0.7991(3) 0.4707(2) 0.134(4) Uani 1 1 d D . . . .
H47A H 0.7296 0.7893 0.4790 0.201 Uiso 1 1 calc GR . . . .
H47B H 0.7652 0.7821 0.4655 0.201 Uiso 1 1 calc GR . . . .
H47C H 0.7446 0.8116 0.4511 0.201 Uiso 1 1 calc GR . . . .
C45 C 0.8449(4) 0.9130(4) 0.6170(4) 0.178(8) Uani 1 1 d D . . . .
H45 H 0.8589 0.9312 0.6182 0.214 Uiso 1 1 calc R . . . .
C46 C 0.8822(4) 0.8690(5) 0.6388(4) 0.193(8) Uani 1 1 d D . . . .
H46A H 0.8779 0.8592 0.6600 0.289 Uiso 1 1 calc GR . . . .
H46B H 0.8979 0.8866 0.6412 0.289 Uiso 1 1 calc GR . . . .
H46C H 0.8909 0.8525 0.6241 0.289 Uiso 1 1 calc GR . . . .
C58 C 0.6606(2) 0.83762(18) 0.5832(2) 0.0866(18) Uani 1 1 d . . . . .
H58 H 0.6698 0.8425 0.5627 0.104 Uiso 1 1 calc R . . . .
C69 C 0.5868(3) 0.7948(3) 0.5720(2) 0.111(3) Uani 1 1 d . . . . .
H69 H 0.6000 0.7895 0.5539 0.134 Uiso 1 1 calc R . . . .
C57 C 0.6364(2) 0.85749(19) 0.5960(2) 0.090(2) Uani 1 1 d . . . . .
H57 H 0.6294 0.8761 0.5844 0.108 Uiso 1 1 calc R . . . .
C22 C 0.77096(18) 0.81018(18) 0.70206(16) 0.0785(16) Uani 1 1 d . . . . .
H22 H 0.7580 0.7912 0.7024 0.094 Uiso 1 1 calc R . . . .
C60 C 0.5690(2) 0.8391(2) 0.6916(2) 0.093(2) Uani 1 1 d . . . . .
H60 H 0.5815 0.8514 0.7065 0.112 Uiso 1 1 calc R . . . .
C53 C 0.67122(18) 0.81040(17) 0.60057(19) 0.0825(17) Uani 1 1 d . . . . .
C41 C 0.7901(2) 0.7804(2) 0.62506(19) 0.096(2) Uani 1 1 d . . . . .
H41A H 0.7713 0.7767 0.6395 0.115 Uiso 1 1 calc R . . . .
H41B H 0.8096 0.7718 0.6360 0.115 Uiso 1 1 calc R . . . .
C34 C 0.7325(2) 0.69229(18) 0.56359(19) 0.0859(18) Uani 1 1 d . . . . .
H34A H 0.7299 0.6835 0.5857 0.103 Uiso 1 1 calc R . . . .
H34B H 0.7111 0.7002 0.5562 0.103 Uiso 1 1 calc R . . . .
C21 C 0.75868(19) 0.83805(18) 0.68764(17) 0.0814(17) Uani 1 1 d . . . . .
C38 C 0.8013(2) 0.7699(2) 0.5663(2) 0.092(2) Uani 1 1 d . . . . .
H38 H 0.8171 0.7866 0.5671 0.111 Uiso 1 1 calc R . . . .
C56 C 0.6225(2) 0.85009(19) 0.6256(2) 0.0891(19) Uani 1 1 d . . . . .
H56 H 0.6059 0.8636 0.6341 0.107 Uiso 1 1 calc R . . . .
C39 C 0.78493(19) 0.76234(19) 0.59374(19) 0.0855(18) Uani 1 1 d . . . . .
C79 C 0.5295(2) 0.5622(3) 0.6327(3) 0.110(3) Uani 1 1 d . . . . .
C77 C 0.5724(2) 0.6384(2) 0.6456(2) 0.099(2) Uani 1 1 d . . . . .
H77A H 0.5959 0.6382 0.6502 0.119 Uiso 1 1 calc R . . . .
H77B H 0.5608 0.6421 0.6662 0.119 Uiso 1 1 calc R . . . .
C12 C 0.9138(2) 0.7809(3) 0.8329(2) 0.104(2) Uani 1 1 d . . . . .
H12 H 0.9333 0.7775 0.8447 0.124 Uiso 1 1 calc R . . . .
C29 C 0.6917(2) 0.6355(3) 0.4541(2) 0.110(3) Uani 1 1 d D . . . .
H29A H 0.6937 0.6367 0.4305 0.165 Uiso 1 1 calc GR . . . .
H29B H 0.6867 0.6570 0.4627 0.165 Uiso 1 1 calc GR . . . .
H29C H 0.6742 0.6204 0.4598 0.165 Uiso 1 1 calc GR . . . .
C16 C 0.8145(2) 0.77845(19) 0.7316(2) 0.0905(19) Uani 1 1 d . . . . .
H16A H 0.7963 0.7633 0.7354 0.109 Uiso 1 1 calc R . . . .
H16B H 0.8298 0.7679 0.7165 0.109 Uiso 1 1 calc R . . . .
C82 C 0.4880(4) 0.5449(5) 0.6753(4) 0.178(6) Uani 1 1 d D . . . .
H82A H 0.5011 0.5372 0.6935 0.267 Uiso 1 1 calc GR . . . .
H82B H 0.4683 0.5319 0.6736 0.267 Uiso 1 1 calc GR . . . .
H82C H 0.4822 0.5676 0.6788 0.267 Uiso 1 1 calc GR . . . .
C18 C 0.8203(2) 0.8378(2) 0.71509(19) 0.0885(19) Uani 1 1 d . . . . .
H18 H 0.8414 0.8379 0.7242 0.106 Uiso 1 1 calc R . . . .
C81 C 0.5047(3) 0.5164(3) 0.6249(4) 0.135(4) Uani 1 1 d . . . . .
H81 H 0.4911 0.4982 0.6280 0.162 Uiso 1 1 calc R . . . .
C35 C 0.75564(18) 0.71966(19) 0.56430(18) 0.0845(18) Uani 1 1 d . . . . .
C20 C 0.7779(2) 0.86597(18) 0.68784(16) 0.0840(18) Uani 1 1 d . . . . .
H20 H 0.7699 0.8855 0.6787 0.101 Uiso 1 1 calc R . . . .
C27 C 0.6867(4) 0.9345(2) 0.5767(3) 0.140(5) Uani 1 1 d . . . . .
H27 H 0.6754 0.9510 0.5652 0.168 Uiso 1 1 calc R . . . .
C64 C 0.5271(3) 0.8834(4) 0.7345(3) 0.150(5) Uani 1 1 d D . . . .
H64A H 0.5346 0.8695 0.7522 0.224 Uiso 1 1 calc GR . . . .
H64B H 0.5092 0.8969 0.7422 0.224 Uiso 1 1 calc GR . . . .
H64C H 0.5449 0.8972 0.7272 0.224 Uiso 1 1 calc GR . . . .
C67 C 0.5351(3) 0.8608(2) 0.5865(3) 0.137(4) Uani 1 1 d D . . . .
H67 H 0.5193 0.8724 0.5986 0.164 Uiso 1 1 calc R . . . .
C44 C 0.8130(4) 0.9123(3) 0.6063(3) 0.156(6) Uani 1 1 d D . . . .
H44 H 0.8012 0.9305 0.5987 0.187 Uiso 1 1 calc R . . . .
C80 C 0.5253(3) 0.5211(3) 0.5991(3) 0.132(4) Uani 1 1 d . . . . .
H80 H 0.5278 0.5078 0.5805 0.158 Uiso 1 1 calc R . . . .
C65 C 0.5912(4) 0.8480(5) 0.5204(3) 0.205(9) Uani 1 1 d D . . . .
H65A H 0.5891 0.8272 0.5092 0.307 Uiso 1 1 calc GR . . . .
H65B H 0.6138 0.8512 0.5267 0.307 Uiso 1 1 calc GR . . . .
H65C H 0.5844 0.8655 0.5059 0.307 Uiso 1 1 calc GR . . . .
S1 S 0.66407(10) 0.72905(11) 0.50389(8) 0.1500(12) Uani 1 1 d D U . . .
O1 O 0.6563(3) 0.7414(4) 0.5350(2) 0.225(5) Uani 1 1 d D U . . .
O2 O 0.69885(18) 0.7327(2) 0.4969(3) 0.164(3) Uani 1 1 d D U . . .
O3 O 0.6498(3) 0.6975(2) 0.5009(3) 0.193(4) Uani 1 1 d D U . . .
C1 C 0.6470(3) 0.7533(3) 0.4741(3) 0.207(4) Uani 1 1 d D U . . .
F1 F 0.6138(3) 0.7519(4) 0.4752(4) 0.283(6) Uani 1 1 d D U . . .
F2 F 0.6585(4) 0.7838(3) 0.4761(4) 0.286(6) Uani 1 1 d D U . . .
F3 F 0.6537(4) 0.7450(4) 0.4439(2) 0.264(6) Uani 1 1 d D U . . .
S2 S 0.41434(8) 0.86422(8) 0.76273(10) 0.1344(10) Uani 1 1 d D U . . .
O4 O 0.39026(15) 0.87847(16) 0.78261(18) 0.118(2) Uani 1 1 d D U . . .
O5 O 0.4326(3) 0.8886(3) 0.7445(3) 0.203(5) Uani 1 1 d D U . . .
O6 O 0.4085(3) 0.8405(3) 0.7413(4) 0.224(5) Uani 1 1 d D U . . .
C2 C 0.4480(3) 0.8579(3) 0.7879(3) 0.163(3) Uani 1 1 d D U . . .
F4 F 0.4415(3) 0.8472(4) 0.8180(3) 0.230(5) Uani 1 1 d D U . . .
F5 F 0.4688(2) 0.8356(2) 0.7746(3) 0.195(4) Uani 1 1 d D U . . .
F6 F 0.4631(4) 0.8849(4) 0.7956(4) 0.282(6) Uani 1 1 d D U . . .
S3 S 0.5833(2) 0.95908(16) 0.5462(2) 0.161(2) Uani 0.5 1 d D U . A -1
O7 O 0.5492(4) 0.9506(4) 0.5542(6) 0.181(6) Uani 0.5 1 d D U . A -1
O8 O 0.5959(6) 0.9766(4) 0.5737(5) 0.197(7) Uani 0.5 1 d D U . A -1
O9 O 0.6043(5) 0.9345(5) 0.5423(7) 0.208(7) Uani 0.5 1 d D U . A -1
C3 C 0.5779(5) 0.9887(4) 0.5182(4) 0.178(5) Uani 0.5 1 d D U . A -1
F7 F 0.5587(5) 0.9797(5) 0.4920(4) 0.199(6) Uani 0.5 1 d D U . A -1
F8 F 0.5639(4) 1.0162(3) 0.5296(4) 0.170(5) Uani 0.5 1 d D U . A -1
F9 F 0.6052(5) 0.9985(5) 0.5052(5) 0.223(7) Uani 0.5 1 d D U . A -1
S4 S 0.33224(7) 0.37909(7) 0.76386(9) 0.1279(9) Uani 1 1 d D U . . .
O10 O 0.3532(3) 0.3912(3) 0.7949(3) 0.190(4) Uani 1 1 d D U . . .
O11 O 0.30295(15) 0.39469(15) 0.76557(19) 0.1138(18) Uani 1 1 d D U . . .
O12 O 0.33374(17) 0.34523(14) 0.76554(17) 0.1106(18) Uani 1 1 d D U . . .
C4 C 0.3574(3) 0.3942(3) 0.7361(4) 0.174(4) Uani 1 1 d D U . . .
F10 F 0.3886(2) 0.3820(3) 0.7422(3) 0.227(5) Uani 1 1 d D U . . .
F11 F 0.3637(2) 0.4264(2) 0.7419(3) 0.215(4) Uani 1 1 d D U . . .
F12 F 0.3438(3) 0.3864(3) 0.7085(3) 0.203(4) Uani 1 1 d D U . . .
S5 S 0.49264(12) 1.00798(12) 0.70237(12) 0.1685(14) Uani 1 1 d D U . . .
O13 O 0.5200(2) 1.0127(2) 0.6822(2) 0.159(3) Uani 1 1 d D U . . .
O14 O 0.4811(3) 1.0375(3) 0.7177(3) 0.208(5) Uani 1 1 d D U . . .
O15 O 0.4685(2) 0.9881(3) 0.6889(3) 0.174(4) Uani 1 1 d D U . . .
C5 C 0.5073(4) 0.9903(4) 0.7373(3) 0.198(4) Uani 1 1 d D U . . .
F13 F 0.5194(4) 0.9601(3) 0.7285(4) 0.269(6) Uani 1 1 d D U . . .
F14 F 0.5319(3) 1.0068(3) 0.7507(3) 0.208(4) Uani 1 1 d D U . . .
F15 F 0.4840(3) 0.9881(4) 0.7595(3) 0.250(5) Uani 1 1 d D U . . .
S6 S 0.42664(18) 0.46277(18) 0.6587(2) 0.165(3) Uani 0.5 1 d D U . . .
O16 O 0.4288(5) 0.4958(3) 0.6691(6) 0.180(6) Uani 0.5 1 d D U . . .
O17 O 0.4518(4) 0.4545(4) 0.6363(5) 0.179(6) Uani 0.5 1 d D U . . .
O18 O 0.3951(3) 0.4555(5) 0.6504(5) 0.182(7) Uani 0.5 1 d D U . . .
C6 C 0.4397(5) 0.4377(5) 0.6890(5) 0.190(5) Uani 0.5 1 d D U . . .
F16 F 0.4725(5) 0.4418(6) 0.6936(6) 0.241(8) Uani 0.5 1 d D U . . .
F17 F 0.4260(5) 0.4461(5) 0.7164(5) 0.209(7) Uani 0.5 1 d D U . . .
F18 F 0.4365(5) 0.4067(5) 0.6820(6) 0.231(8) Uani 0.5 1 d D U . . .
S7 S 0.6733(3) 0.6733(3) 0.6733(3) 0.283(5) Uani 1 3 d DS TU P . .
O19 O 0.6539(3) 0.6539(3) 0.6539(3) 0.240(8) Uani 1 3 d DS TU P B .
C7 C 0.6772(9) 0.7130(6) 0.6547(8) 0.277(7) Uani 0.3333 1 d D U . B 1
F21 F 0.6503(9) 0.7276(8) 0.6650(10) 0.266(9) Uani 0.3333 1 d D U . B 1
F20 F 0.6775(11) 0.7116(10) 0.6222(7) 0.271(9) Uani 0.3333 1 d D U . B 1
F19 F 0.7052(9) 0.7250(10) 0.6661(11) 0.282(9) Uani 0.3333 1 d D U . B 1
O20 O 0.6841(8) 0.7047(6) 0.6598(7) 0.274(7) Uani 0.6667 1 d D U . B 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
Cd1 N3 2.402(6) 5 ?
Cd1 N3 2.402(6) 9 ?
Cd1 N3 2.402(6) . ?
Cd1 N2 2.320(6) 9 ?
Cd1 N2 2.320(6) 5 ?
Cd1 N2 2.320(6) . ?
Cd4 N22 2.433(7) 9 ?
Cd4 N22 2.433(7) 5 ?
Cd4 N22 2.433(7) . ?
Cd4 N23 2.379(8) . ?
Cd4 N23 2.379(8) 5 ?
Cd4 N23 2.379(8) 9 ?
Cd3 N16 2.400(6) . ?
Cd3 N8 2.325(7) 5 ?
Cd3 N17 2.331(8) . ?
Cd3 N21 2.389(8) . ?
Cd3 N9 2.434(6) 5 ?
Cd3 N20 2.298(7) . ?
Cd2 N14 2.301(7) . ?
Cd2 N4 2.388(6) . ?
Cd2 N10 2.399(8) . ?
Cd2 N15 2.409(6) . ?
Cd2 N5 2.291(8) . ?
Cd2 N11 2.302(8) . ?
N16 C59 1.450(10) . ?
N16 C60 1.288(10) . ?
N14 C50 1.327(10) . ?
N14 C49 1.379(12) . ?
N7 C30 1.369(11) . ?
N7 C32 1.372(10) . ?
N7 C29 1.484(11) . ?
N13 C50 1.310(11) . ?
N13 C48 1.367(14) . ?
N13 C47 1.492(11) . ?
N8 Cd3 2.325(6) 9 ?
N8 C31 1.369(10) . ?
N8 C32 1.312(10) . ?
N22 C78 1.266(11) . ?
N22 C77 1.471(11) . ?
N4 C24 1.259(11) . ?
N4 C23 1.472(9) . ?
N10 C42 1.291(11) . ?
N10 C41 1.449(12) . ?
N1 C14 1.346(10) . ?
N1 C11 1.472(11) . ?
N1 C12 1.373(12) . ?
N3 C15 1.249(10) . ?
N3 C16 1.434(10) . ?
N15 C52 1.487(10) . ?
N15 C51 1.264(10) . ?
N17 C61 1.342(11) . ?
N17 C62 1.343(11) . ?
N5 C25 1.335(12) . ?
N5 C26 1.366(12) . ?
N21 C70 1.451(12) . ?
N21 C69 1.306(12) . ?
N18 C61 1.365(10) . ?
N18 C63 1.343(13) . ?
N18 C64 1.454(13) . ?
N6 C28 1.450(12) . ?
N6 C25 1.365(12) . ?
N6 C27 1.373(14) . ?
N9 Cd3 2.434(6) 9 ?
N9 C33 1.280(10) . ?
N9 C34 1.456(9) . ?
N20 C68 1.310(11) . ?
N20 C67 1.362(11) . ?
N23 C79 1.313(13) . ?
N23 C80 1.374(13) . ?
N11 C43 1.307(13) . ?
N11 C44 1.383(12) . ?
N19 C68 1.351(11) . ?
N19 C66 1.364(14) . ?
N19 C65 1.474(15) . ?
N24 C79 1.343(13) . ?
N24 C82 1.490(14) . ?
N24 C81 1.341(16) . ?
N12 C43 1.379(11) . ?
N12 C45 1.345(15) . ?
N12 C46 1.497(16) . ?
N2 C14 1.338(10) . ?
N2 C13 1.372(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.505(11) . ?
C25 C24 1.438(12) . ?
C50 C51 1.489(12) . ?
C37 H37 0.9500 . ?
C37 C36 1.378(12) . ?
C37 C38 1.392(11) . ?
C55 C59 1.481(11) . ?
C55 C54 1.416(11) . ?
C55 C56 1.403(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(14) . ?
C40 H40 0.9500 . ?
C40 C39 1.414(11) . ?
C40 C35 1.398(11) . ?
C30 H30 0.9500 . ?
C14 C15 1.478(11) . ?
C61 C60 1.430(12) . ?
C32 C33 1.470(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.454(17) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C24 H24 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.354(11) . ?
C33 H33 0.9500 . ?
C17 C22 1.372(11) . ?
C17 C16 1.535(11) . ?
C17 C18 1.417(11) . ?
C68 C69 1.440(15) . ?
C75 C76 1.377(12) . ?
C75 C74 1.432(12) . ?
C75 C77 1.533(13) . ?
C13 H13 0.9500 . ?
C13 C12 1.372(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C21 1.483(11) . ?
C71 C70 1.526(12) . ?
C71 C76 1.352(13) . ?
C71 C72 1.419(12) . ?
C73 H73 0.9500 . ?
C73 C74 1.348(13) . ?
C73 C72 1.375(12) . ?
C15 H15 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C18 1.366(12) . ?
C19 C20 1.361(11) . ?
C76 H76 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.366(12) . ?
C74 H74 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.43(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.392(14) . ?
C36 H36 0.9500 . ?
C36 C35 1.453(11) . ?
C72 H72 0.9500 . ?
C48 H48 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C51 H51 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.36(2) . ?
C62 H62 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.382(14) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C44 1.389(16) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C57 1.398(12) . ?
C58 C53 1.405(11) . ?
C69 H69 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.386(12) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(10) . ?
C60 H60 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C39 1.508(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.481(12) . ?
C21 C20 1.400(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.356(12) . ?
C56 H56 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C12 H12 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C18 H18 0.9500 . ?
C81 H81 0.9500 . ?
C81 C80 1.376(18) . ?
C20 H20 0.9500 . ?
C27 H27 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C67 H67 0.9500 . ?
C44 H44 0.9500 . ?
C80 H80 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
S1 O1 1.421(8) . ?
S1 O2 1.474(8) . ?
S1 O3 1.436(8) . ?
S1 C1 1.736(10) . ?
C1 F1 1.373(11) . ?
C1 F2 1.349(11) . ?
C1 F3 1.326(12) . ?
S2 O4 1.418(7) . ?
S2 O5 1.466(10) . ?
S2 O6 1.344(9) . ?
S2 C2 1.755(12) . ?
C2 F4 1.348(13) . ?
C2 F5 1.373(12) . ?
C2 F6 1.315(14) . ?
S3 O7 1.488(13) . ?
S3 O8 1.444(13) . ?
S3 O9 1.347(12) . ?
S3 C3 1.697(14) . ?
C3 F7 1.392(15) . ?
C3 F8 1.359(16) . ?
C3 F9 1.314(16) . ?
S4 O10 1.627(10) . ?
S4 O11 1.373(6) . ?
S4 O12 1.402(6) . ?
S4 C4 1.670(13) . ?
C4 F10 1.407(13) . ?
C4 F11 1.377(13) . ?
C4 F12 1.310(13) . ?
S5 O13 1.417(8) . ?
S5 O14 1.455(9) . ?
S5 O15 1.407(9) . ?
S5 C5 1.728(13) . ?
C5 F13 1.394(14) . ?
C5 F14 1.341(14) . ?
C5 F15 1.334(14) . ?
S6 O16 1.432(12) . ?
S6 O17 1.433(12) . ?
S6 O18 1.380(13) . ?
S6 C6 1.710(15) . ?
C6 F16 1.379(16) . ?
C6 F17 1.312(16) . ?
C6 F18 1.322(16) . ?
S7 O19 1.389(17) . ?
S7 C7 1.819(19) 9 ?
S7 C7 1.819(19) 5 ?
S7 C7 1.819(19) . ?
S7 O20 1.483(17) . ?
S7 O20 1.483(17) 5 ?
S7 O20 1.483(17) 9 ?
C7 F21 1.337(19) . ?
C7 F20 1.340(19) . ?
C7 F19 1.343(19) . ?

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
N3 Cd1 N3 95.5(2) 9 . ?
N3 Cd1 N3 95.5(2) 5 9 ?
N3 Cd1 N3 95.5(2) 5 . ?
N2 Cd1 N3 72.3(2) 5 5 ?
N2 Cd1 N3 97.3(2) 5 . ?
N2 Cd1 N3 72.3(2) 9 9 ?
N2 Cd1 N3 163.1(2) . 5 ?
N2 Cd1 N3 97.3(2) . 9 ?
N2 Cd1 N3 163.1(2) 5 9 ?
N2 Cd1 N3 72.3(2) . . ?
N2 Cd1 N3 97.3(2) 9 5 ?
N2 Cd1 N3 163.1(2) 9 . ?
N2 Cd1 N2 97.0(2) . 9 ?
N2 Cd1 N2 97.0(2) . 5 ?
N2 Cd1 N2 97.0(2) 9 5 ?
N22 Cd4 N22 93.6(2) 9 . ?
N22 Cd4 N22 93.6(2) 5 . ?
N22 Cd4 N22 93.6(2) 9 5 ?
N23 Cd4 N22 69.8(3) . . ?
N23 Cd4 N22 156.7(3) 5 . ?
N23 Cd4 N22 103.4(3) 5 9 ?
N23 Cd4 N22 156.7(3) . 9 ?
N23 Cd4 N22 69.8(3) 9 9 ?
N23 Cd4 N22 69.8(3) 5 5 ?
N23 Cd4 N22 103.4(3) . 5 ?
N23 Cd4 N22 103.4(3) 9 . ?
N23 Cd4 N22 156.7(3) 9 5 ?
N23 Cd4 N23 97.4(3) 9 . ?
N23 Cd4 N23 97.4(3) 5 9 ?
N23 Cd4 N23 97.4(3) 5 . ?
N16 Cd3 N9 92.9(2) . 5 ?
N8 Cd3 N16 157.1(2) 5 . ?
N8 Cd3 N17 93.4(3) 5 . ?
N8 Cd3 N21 100.9(2) 5 . ?
N8 Cd3 N9 71.8(2) 5 5 ?
N17 Cd3 N16 72.1(2) . . ?
N17 Cd3 N21 160.0(2) . . ?
N17 Cd3 N9 99.7(2) . 5 ?
N21 Cd3 N16 97.9(2) . . ?
N21 Cd3 N9 98.1(2) . 5 ?
N20 Cd3 N16 99.5(2) . . ?
N20 Cd3 N8 98.3(3) . 5 ?
N20 Cd3 N17 90.8(3) . . ?
N20 Cd3 N21 73.4(3) . . ?
N20 Cd3 N9 165.8(3) . 5 ?
N14 Cd2 N4 161.2(2) . . ?
N14 Cd2 N10 99.9(3) . . ?
N14 Cd2 N15 72.0(2) . . ?
N14 Cd2 N11 93.2(3) . . ?
N4 Cd2 N10 95.1(2) . . ?
N4 Cd2 N15 95.8(2) . . ?
N10 Cd2 N15 93.9(2) . . ?
N5 Cd2 N14 95.5(3) . . ?
N5 Cd2 N4 72.4(2) . . ?
N5 Cd2 N10 160.9(2) . . ?
N5 Cd2 N15 101.6(2) . . ?
N5 Cd2 N11 95.2(4) . . ?
N11 Cd2 N4 102.1(3) . . ?
N11 Cd2 N10 72.9(3) . . ?
N11 Cd2 N15 158.5(3) . . ?
C59 N16 Cd3 127.0(5) . . ?
C60 N16 Cd3 114.2(6) . . ?
C60 N16 C59 118.3(7) . . ?
C50 N14 Cd2 114.5(6) . . ?
C50 N14 C49 104.2(7) . . ?
C49 N14 Cd2 141.2(7) . . ?
C30 N7 C32 106.2(7) . . ?
C30 N7 C29 125.2(7) . . ?
C32 N7 C29 128.5(7) . . ?
C50 N13 C48 106.9(8) . . ?
C50 N13 C47 127.0(10) . . ?
C48 N13 C47 126.0(9) . . ?
C31 N8 Cd3 139.4(6) . 9 ?
C32 N8 Cd3 112.8(5) . 9 ?
C32 N8 C31 107.7(7) . . ?
C78 N22 Cd4 113.9(6) . . ?
C78 N22 C77 118.7(8) . . ?
C77 N22 Cd4 127.2(5) . . ?
C24 N4 Cd2 112.2(5) . . ?
C24 N4 C23 121.4(7) . . ?
C23 N4 Cd2 126.3(5) . . ?
C42 N10 Cd2 112.4(7) . . ?
C42 N10 C41 120.2(8) . . ?
C41 N10 Cd2 127.2(5) . . ?
C14 N1 C11 126.9(8) . . ?
C14 N1 C12 107.4(7) . . ?
C12 N1 C11 125.6(8) . . ?
C15 N3 Cd1 114.1(5) . . ?
C15 N3 C16 117.4(7) . . ?
C16 N3 Cd1 128.5(5) . . ?
C52 N15 Cd2 128.1(5) . . ?
C51 N15 Cd2 114.1(5) . . ?
C51 N15 C52 117.7(7) . . ?
C61 N17 Cd3 111.5(5) . . ?
C62 N17 Cd3 142.0(9) . . ?
C62 N17 C61 106.4(10) . . ?
C25 N5 Cd2 113.8(5) . . ?
C25 N5 C26 106.2(10) . . ?
C26 N5 Cd2 139.7(8) . . ?
C70 N21 Cd3 128.8(6) . . ?
C69 N21 Cd3 111.0(7) . . ?
C69 N21 C70 119.4(9) . . ?
C61 N18 C64 126.2(9) . . ?
C63 N18 C61 107.5(10) . . ?
C63 N18 C64 126.3(11) . . ?
C25 N6 C28 128.6(8) . . ?
C25 N6 C27 104.6(9) . . ?
C27 N6 C28 126.7(9) . . ?
C33 N9 Cd3 113.9(5) . 9 ?
C33 N9 C34 118.4(7) . . ?
C34 N9 Cd3 127.7(5) . 9 ?
C68 N20 Cd3 112.6(6) . . ?
C68 N20 C67 105.4(9) . . ?
C67 N20 Cd3 142.0(8) . . ?
C79 N23 Cd4 112.6(6) . . ?
C79 N23 C80 109.7(9) . . ?
C80 N23 Cd4 137.6(8) . . ?
C43 N11 Cd2 112.4(6) . . ?
C43 N11 C44 106.2(11) . . ?
C44 N11 Cd2 141.2(11) . . ?
C68 N19 C66 106.9(11) . . ?
C68 N19 C65 127.1(13) . . ?
C66 N19 C65 125.9(12) . . ?
C79 N24 C82 128.8(12) . . ?
C81 N24 C79 108.1(11) . . ?
C81 N24 C82 123.0(12) . . ?
C43 N12 C46 122.8(15) . . ?
C45 N12 C43 109.7(13) . . ?
C45 N12 C46 127.4(12) . . ?
C14 N2 Cd1 112.8(5) . . ?
C14 N2 C13 105.2(7) . . ?
C13 N2 Cd1 142.0(6) . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N15 C52 H52A 109.4 . . ?
N15 C52 H52B 109.4 . . ?
N15 C52 C53 111.2(6) . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
N5 C25 N6 113.8(8) . . ?
N5 C25 C24 119.7(9) . . ?
N6 C25 C24 126.4(9) . . ?
N14 C50 C51 120.5(7) . . ?
N13 C50 N14 113.4(8) . . ?
N13 C50 C51 126.1(8) . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.5(8) . . ?
C38 C37 H37 120.2 . . ?
C54 C55 C59 121.5(7) . . ?
C56 C55 C59 121.1(7) . . ?
C56 C55 C54 117.3(7) . . ?
N8 C31 H31 126.1 . . ?
N8 C31 C30 107.8(8) . . ?
C30 C31 H31 126.1 . . ?
C39 C40 H40 119.0 . . ?
C35 C40 H40 119.0 . . ?
C35 C40 C39 122.1(7) . . ?
N7 C30 C31 107.3(7) . . ?
N7 C30 H30 126.4 . . ?
C31 C30 H30 126.4 . . ?
N1 C14 C15 127.3(7) . . ?
N2 C14 N1 111.4(7) . . ?
N2 C14 C15 121.2(7) . . ?
N17 C61 N18 109.2(8) . . ?
N17 C61 C60 123.9(7) . . ?
N18 C61 C60 126.7(9) . . ?
N7 C32 C33 124.9(7) . . ?
N8 C32 N7 110.9(7) . . ?
N8 C32 C33 123.9(7) . . ?
N10 C42 H42 120.8 . . ?
N10 C42 C43 118.5(10) . . ?
C43 C42 H42 120.8 . . ?
N16 C59 C55 111.9(6) . . ?
N16 C59 H59A 109.2 . . ?
N16 C59 H59B 109.2 . . ?
C55 C59 H59A 109.2 . . ?
C55 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
N4 C24 C25 121.7(9) . . ?
N4 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C55 C54 H54 118.6 . . ?
C53 C54 C55 122.9(7) . . ?
C53 C54 H54 118.6 . . ?
N9 C33 C32 117.4(7) . . ?
N9 C33 H33 121.3 . . ?
C32 C33 H33 121.3 . . ?
C22 C17 C16 121.5(7) . . ?
C22 C17 C18 118.6(7) . . ?
C18 C17 C16 119.9(7) . . ?
N20 C68 N19 112.3(10) . . ?
N20 C68 C69 122.7(8) . . ?
N19 C68 C69 125.0(11) . . ?
C76 C75 C74 117.6(8) . . ?
C76 C75 C77 119.8(8) . . ?
C74 C75 C77 122.5(8) . . ?
N2 C13 H13 125.0 . . ?
N2 C13 C12 110.0(8) . . ?
C12 C13 H13 125.0 . . ?
N4 C23 H23A 109.1 . . ?
N4 C23 H23B 109.1 . . ?
N4 C23 C21 112.6(7) . . ?
H23A C23 H23B 107.8 . . ?
C21 C23 H23A 109.1 . . ?
C21 C23 H23B 109.1 . . ?
C76 C71 C70 120.7(8) . . ?
C76 C71 C72 120.7(8) . . ?
C72 C71 C70 118.5(8) . . ?
C74 C73 H73 119.0 . . ?
C74 C73 C72 122.1(8) . . ?
C72 C73 H73 119.0 . . ?
N3 C15 C14 119.5(7) . . ?
N3 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N21 C70 C71 111.3(7) . . ?
N21 C70 H70A 109.4 . . ?
N21 C70 H70B 109.4 . . ?
C71 C70 H70A 109.4 . . ?
C71 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C20 C19 C18 122.1(7) . . ?
C75 C76 H76 119.2 . . ?
C71 C76 C75 121.6(8) . . ?
C71 C76 H76 119.2 . . ?
N14 C49 H49 125.5 . . ?
C48 C49 N14 109.0(9) . . ?
C48 C49 H49 125.5 . . ?
C75 C74 H74 119.9 . . ?
C73 C74 C75 120.2(8) . . ?
C73 C74 H74 119.9 . . ?
N5 C26 H26 126.3 . . ?
N5 C26 C27 107.4(10) . . ?
C27 C26 H26 126.3 . . ?
N22 C78 H78 119.8 . . ?
N22 C78 C79 120.3(9) . . ?
C79 C78 H78 119.8 . . ?
N11 C43 N12 109.7(13) . . ?
N11 C43 C42 123.5(9) . . ?
N12 C43 C42 126.7(14) . . ?
C37 C36 H36 119.7 . . ?
C37 C36 C35 120.7(7) . . ?
C35 C36 H36 119.7 . . ?
C71 C72 H72 121.2 . . ?
C73 C72 C71 117.7(8) . . ?
C73 C72 H72 121.2 . . ?
N13 C48 H48 126.8 . . ?
C49 C48 N13 106.4(8) . . ?
C49 C48 H48 126.8 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N15 C51 C50 118.7(7) . . ?
N15 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
N18 C63 H63 126.6 . . ?
N18 C63 C62 106.8(10) . . ?
C62 C63 H63 126.6 . . ?
N17 C62 C63 109.8(12) . . ?
N17 C62 H62 125.1 . . ?
C63 C62 H62 125.1 . . ?
N19 C66 H66 127.3 . . ?
N19 C66 C67 105.4(11) . . ?
C67 C66 H66 127.3 . . ?
N13 C47 H47A 109.5 . . ?
N13 C47 H47B 109.5 . . ?
N13 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N12 C45 H45 127.9 . . ?
N12 C45 C44 104.2(12) . . ?
C44 C45 H45 127.9 . . ?
N12 C46 H46A 109.5 . . ?
N12 C46 H46B 109.5 . . ?
N12 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C53 120.0(8) . . ?
C53 C58 H58 120.0 . . ?
N21 C69 C68 120.0(10) . . ?
N21 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 120.1(7) . . ?
C56 C57 H57 120.0 . . ?
C17 C22 H22 119.0 . . ?
C17 C22 C21 122.0(7) . . ?
C21 C22 H22 119.0 . . ?
N16 C60 C61 118.0(8) . . ?
N16 C60 H60 121.0 . . ?
C61 C60 H60 121.0 . . ?
C54 C53 C52 119.9(7) . . ?
C54 C53 C58 119.0(7) . . ?
C58 C53 C52 121.1(7) . . ?
N10 C41 H41A 109.3 . . ?
N10 C41 H41B 109.3 . . ?
N10 C41 C39 111.6(7) . . ?
H41A C41 H41B 108.0 . . ?
C39 C41 H41A 109.3 . . ?
C39 C41 H41B 109.3 . . ?
N9 C34 H34A 109.3 . . ?
N9 C34 H34B 109.3 . . ?
N9 C34 C35 111.4(6) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C22 C21 C23 118.9(7) . . ?
C22 C21 C20 118.2(7) . . ?
C20 C21 C23 122.9(7) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.5(8) . . ?
C39 C38 H38 118.7 . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.8(7) . . ?
C57 C56 H56 119.6 . . ?
C40 C39 C41 119.2(7) . . ?
C38 C39 C40 118.6(7) . . ?
C38 C39 C41 122.2(8) . . ?
N23 C79 N24 108.6(10) . . ?
N23 C79 C78 123.3(9) . . ?
N24 C79 C78 128.0(10) . . ?
N22 C77 C75 110.6(7) . . ?
N22 C77 H77A 109.5 . . ?
N22 C77 H77B 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
N1 C12 H12 127.0 . . ?
C13 C12 N1 105.9(7) . . ?
C13 C12 H12 127.0 . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C16 C17 113.0(7) . . ?
N3 C16 H16A 109.0 . . ?
N3 C16 H16B 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N24 C82 H82A 109.5 . . ?
N24 C82 H82B 109.5 . . ?
N24 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(8) . . ?
C19 C18 H18 120.5 . . ?
N24 C81 H81 125.7 . . ?
N24 C81 C80 108.6(11) . . ?
C80 C81 H81 125.7 . . ?
C40 C35 C36 116.5(8) . . ?
C40 C35 C34 121.9(7) . . ?
C36 C35 C34 121.6(7) . . ?
C19 C20 C21 120.0(7) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
N6 C27 C26 107.9(9) . . ?
N6 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
N18 C64 H64A 109.5 . . ?
N18 C64 H64B 109.5 . . ?
N18 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N20 C67 C66 109.9(12) . . ?
N20 C67 H67 125.0 . . ?
C66 C67 H67 125.0 . . ?
N11 C44 C45 110.2(14) . . ?
N11 C44 H44 124.9 . . ?
C45 C44 H44 124.9 . . ?
N23 C80 C81 104.7(11) . . ?
N23 C80 H80 127.6 . . ?
C81 C80 H80 127.6 . . ?
N19 C65 H65A 109.5 . . ?
N19 C65 H65B 109.5 . . ?
N19 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O1 S1 O2 111.2(7) . . ?
O1 S1 O3 108.2(8) . . ?
O1 S1 C1 110.0(8) . . ?
O2 S1 C1 101.3(6) . . ?
O3 S1 O2 118.4(7) . . ?
O3 S1 C1 107.2(7) . . ?
F1 C1 S1 110.9(9) . . ?
F2 C1 S1 110.7(9) . . ?
F2 C1 F1 113.0(12) . . ?
F3 C1 S1 115.7(10) . . ?
F3 C1 F1 103.2(11) . . ?
F3 C1 F2 103.0(12) . . ?
O4 S2 O5 111.8(5) . . ?
O4 S2 C2 105.9(5) . . ?
O5 S2 C2 89.9(7) . . ?
O6 S2 O4 123.9(7) . . ?
O6 S2 O5 104.9(9) . . ?
O6 S2 C2 115.1(7) . . ?
F4 C2 S2 115.9(9) . . ?
F4 C2 F5 105.9(11) . . ?
F5 C2 S2 110.9(9) . . ?
F6 C2 S2 113.1(11) . . ?
F6 C2 F4 98.6(13) . . ?
F6 C2 F5 111.7(12) . . ?
O7 S3 C3 101.3(11) . . ?
O8 S3 O7 106.7(13) . . ?
O8 S3 C3 102.8(10) . . ?
O9 S3 O7 117.3(13) . . ?
O9 S3 O8 103.8(13) . . ?
O9 S3 C3 123.2(14) . . ?
F7 C3 S3 114.3(13) . . ?
F8 C3 S3 115.0(13) . . ?
F8 C3 F7 104.6(16) . . ?
F9 C3 S3 112.9(16) . . ?
F9 C3 F7 104.6(16) . . ?
F9 C3 F8 104.4(16) . . ?
O10 S4 C4 95.5(7) . . ?
O11 S4 O10 106.5(5) . . ?
O11 S4 O12 120.3(4) . . ?
O11 S4 C4 114.1(6) . . ?
O12 S4 O10 104.2(5) . . ?
O12 S4 C4 112.3(6) . . ?
F10 C4 S4 108.3(9) . . ?
F11 C4 S4 111.1(10) . . ?
F11 C4 F10 98.1(10) . . ?
F12 C4 S4 103.7(10) . . ?
F12 C4 F10 117.4(13) . . ?
F12 C4 F11 118.0(12) . . ?
O13 S5 O14 113.7(8) . . ?
O13 S5 C5 105.7(7) . . ?
O14 S5 C5 96.1(7) . . ?
O15 S5 O13 114.4(7) . . ?
O15 S5 O14 115.3(8) . . ?
O15 S5 C5 109.5(8) . . ?
F13 C5 S5 106.6(11) . . ?
F14 C5 S5 113.3(11) . . ?
F14 C5 F13 107.1(13) . . ?
F15 C5 S5 110.4(11) . . ?
F15 C5 F13 112.2(14) . . ?
F15 C5 F14 107.3(13) . . ?
O16 S6 O17 112.0(10) . . ?
O16 S6 C6 109.9(12) . . ?
O17 S6 C6 95.8(11) . . ?
O18 S6 O16 110.0(12) . . ?
O18 S6 O17 117.9(13) . . ?
O18 S6 C6 110.4(11) . . ?
F16 C6 S6 109.7(15) . . ?
F17 C6 S6 109.5(15) . . ?
F17 C6 F16 105.7(18) . . ?
F17 C6 F18 113.8(18) . . ?
F18 C6 S6 113.3(15) . . ?
F18 C6 F16 104.4(17) . . ?
O19 S7 C7 109.1(12) . 5 ?
O19 S7 C7 109.1(12) . . ?
O19 S7 C7 109.1(12) . 9 ?
O19 S7 O20 117.6(13) . . ?
O19 S7 O20 117.6(14) . 5 ?
O19 S7 O20 117.6(13) . 9 ?
C7 S7 C7 109.8(12) 5 . ?
C7 S7 C7 109.8(12) 9 . ?
C7 S7 C7 109.8(12) 5 9 ?
O20 S7 O20 100.2(17) 9 . ?
O20 S7 O20 100.2(17) 5 . ?
O20 S7 O20 100.2(17) 9 5 ?
F21 C7 S7 101(2) . . ?
F21 C7 F20 110(3) . . ?
F21 C7 F19 116(3) . . ?
F20 C7 S7 113(2) . . ?
F20 C7 F19 111(3) . . ?
F19 C7 S7 105(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_022714a_jing
_database_code_depnum_ccdc_archive 'CCDC 1455141'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C240 H240 F39 Mn8 N84 P6.50'
_chemical_formula_weight         5682.99

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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Pn-3n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x, y'
'z, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, z, x'
'-y+1/2, z, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'x, z, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, -z+1/2, -y+1/2'
'x, -z+1/2, y'
'z, y, -x+1/2'
'z, -y+1/2, x'
'-z+1/2, y, x'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-z, -x, -y'
'-z, x-1/2, y-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, -z, -x'
'y-1/2, -z, x-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'-x, -z, y-1/2'
'x-1/2, -z, -y'
'x-1/2, z-1/2, y-1/2'
'-x, z-1/2, -y'
'-z, -y, x-1/2'
'-z, y-1/2, -x'
'z-1/2, -y, -x'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   26.6801(3)
_cell_length_b                   26.6801(3)
_cell_length_c                   26.6801(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     18991.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6013
_cell_measurement_theta_min      3.3102
_cell_measurement_theta_max      71.5858

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5833
_exptl_absorpt_coefficient_mu    2.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1270
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30228
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         71.72
_reflns_number_total             3103
_reflns_number_gt                1742
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.691 0.023 0.127 4232 1186 ' '
2 0.750 0.250 0.250 72 7 ' '
3 0.250 0.250 0.750 72 7 ' '
4 0.750 0.250 0.750 72 7 ' '
5 0.750 0.750 0.250 72 7 ' '
6 0.250 0.750 0.750 72 7 ' '
7 0.250 0.750 0.250 72 7 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3103
_refine_ls_number_parameters     173
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.1287
_refine_ls_wR_factor_ref         0.3942
_refine_ls_wR_factor_gt          0.3681
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_restrained_S_all      1.325
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.41964(4) 0.08036(4) 0.41964(4) 0.0579(6) Uani 1 3 d S . .
N1 N 0.4601(2) 0.0138(2) 0.39001(18) 0.0634(13) Uani 1 1 d . . .
N2 N 0.4580(3) -0.0531(2) 0.3421(2) 0.0900(18) Uani 1 1 d D . .
N3 N 0.3631(2) 0.1332(2) 0.4566(2) 0.0703(14) Uani 1 1 d . . .
C1 C 0.5052(3) -0.0118(3) 0.3931(3) 0.082(2) Uani 1 1 d . . .
H1 H 0.5327 -0.0025 0.4137 0.16(4) Uiso 1 1 calc R . .
C2 C 0.5043(4) -0.0508(3) 0.3635(3) 0.095(3) Uani 1 1 d . . .
H2 H 0.5311 -0.0735 0.3579 0.11(3) Uiso 1 1 calc R . .
C3 C 0.4328(3) -0.0130(3) 0.3589(3) 0.0726(18) Uani 1 1 d . . .
C4 C 0.3452(3) 0.1183(3) 0.4988(3) 0.0752(18) Uani 1 1 d . . .
H4 H 0.3247 0.1390 0.5192 0.12(3) Uiso 1 1 calc R . .
C5 C 0.3481(3) 0.1840(2) 0.4392(3) 0.080(2) Uani 1 1 d . . .
H5A H 0.3327 0.1815 0.4055 0.07(2) Uiso 1 1 calc R . .
H5B H 0.3227 0.1981 0.4623 0.12(3) Uiso 1 1 calc R . .
C6 C 0.3963(2) 0.2500 0.3963(2) 0.068(2) Uani 1 2 d S . .
H6 H 0.3711 0.2500 0.3711 0.026(15) Uiso 1 2 calc SR . .
C7 C 0.3921(2) 0.2180(2) 0.4370(2) 0.0671(16) Uani 1 1 d . . .
C8 C 0.4291(3) 0.2198(2) 0.4747(3) 0.0786(19) Uani 1 1 d . . .
H8 H 0.4255 0.1996 0.5038 0.13(3) Uiso 1 1 calc R . .
C9 C 0.4698(3) 0.2500 0.4698(3) 0.077(3) Uani 1 2 d S . .
H9 H 0.4950 0.2500 0.4950 0.06(2) Uiso 1 2 calc SR . .
C10 C 0.4392(5) -0.0908(4) 0.3067(4) 0.128(4) Uani 1 1 d D . .
H10A H 0.4047 -0.0826 0.2972 0.20(6) Uiso 1 1 calc R . .
H10B H 0.4400 -0.1239 0.3226 0.19(5) Uiso 1 1 calc R . .
H10C H 0.4605 -0.0911 0.2768 0.20(6) Uiso 1 1 calc R . .
P1 P 0.05894(19) 0.7500 0.7500 0.0840(12) Uani 1 4 d SD . .
F1 F -0.0006(3) 0.7500 0.7500 0.101(3) Uani 1 4 d SD . .
F2 F 0.0590(2) 0.80878(18) 0.7421(2) 0.127(2) Uani 1 1 d D . .
F3 F 0.1194(4) 0.7500 0.7500 0.124(4) Uani 1 4 d SD . .
P2 P 0.2500 0.2500 0.2500 0.066(4) Uiso 0.50 24 d SPD . .
F4 F 0.2500 0.1899(7) 0.2500 0.219(16) Uiso 0.50 4 d SPD . .
N1S N 0.5964(5) 0.0953(5) 0.3466(6) 0.104(4) Uani 0.50 1 d PD . .
C1S C 0.6281(6) 0.1136(7) 0.3237(6) 0.113(7) Uani 0.50 1 d PD . .
C2S C 0.6672(6) 0.1340(7) 0.2893(7) 0.112(6) Uani 0.50 1 d PD . .


_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
Mn1 N1 2.224(5) 12 ?
Mn1 N1 2.224(5) 6 ?
Mn1 N1 2.224(5) . ?
Mn1 N3 2.290(6) 12 ?
Mn1 N3 2.290(6) . ?
Mn1 N3 2.290(6) 6 ?
N1 C3 1.316(8) . ?
N1 C1 1.385(9) . ?
N2 C3 1.341(9) . ?
N2 C2 1.361(11) . ?
N2 C10 1.468(10) . ?
N3 C4 1.283(9) . ?
N3 C5 1.488(8) . ?
C1 C2 1.305(11) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.462(10) 12 ?
C4 C3 1.462(10) 6 ?
C4 H4 0.9500 . ?
C5 C7 1.486(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.385(8) 22 ?
C6 C7 1.385(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(10) . ?
C8 C9 1.358(9) . ?
C8 H8 0.9500 . ?
C9 C8 1.358(9) 22 ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
P1 F2 1.582(5) 20_565 ?
P1 F2 1.582(5) 17_556 ?
P1 F2 1.582(5) . ?
P1 F2 1.582(5) 4_566 ?
P1 F1 1.587(10) . ?
P1 F3 1.614(11) . ?
P2 F4 1.604(19) 6 ?
P2 F4 1.604(19) . ?
P2 F4 1.604(19) 2 ?
P2 F4 1.604(19) 5 ?
P2 F4 1.604(19) 10 ?
P2 F4 1.604(19) 9 ?
N1S C1S 1.153(15) . ?
C1S C2S 1.493(16) . ?

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
N1 Mn1 N1 93.92(18) 12 6 ?
N1 Mn1 N1 93.92(18) 12 . ?
N1 Mn1 N1 93.92(18) 6 . ?
N1 Mn1 N3 164.89(19) 12 12 ?
N1 Mn1 N3 95.6(2) 6 12 ?
N1 Mn1 N3 73.8(2) . 12 ?
N1 Mn1 N3 95.6(2) 12 . ?
N1 Mn1 N3 73.8(2) 6 . ?
N1 Mn1 N3 164.89(19) . . ?
N3 Mn1 N3 98.3(2) 12 . ?
N1 Mn1 N3 73.8(2) 12 6 ?
N1 Mn1 N3 164.89(19) 6 6 ?
N1 Mn1 N3 95.6(2) . 6 ?
N3 Mn1 N3 98.3(2) 12 6 ?
N3 Mn1 N3 98.3(2) . 6 ?
C3 N1 C1 104.5(6) . . ?
C3 N1 Mn1 112.8(4) . . ?
C1 N1 Mn1 142.6(5) . . ?
C3 N2 C2 106.1(6) . . ?
C3 N2 C10 126.2(8) . . ?
C2 N2 C10 127.6(8) . . ?
C4 N3 C5 117.2(6) . . ?
C4 N3 Mn1 115.6(5) . . ?
C5 N3 Mn1 127.1(5) . . ?
C2 C1 N1 109.9(7) . . ?
C2 C1 H1 125.1 . . ?
N1 C1 H1 125.1 . . ?
C1 C2 N2 107.9(7) . . ?
C1 C2 H2 126.1 . . ?
N2 C2 H2 126.1 . . ?
N1 C3 N2 111.5(6) . . ?
N1 C3 C4 122.3(6) . 12 ?
N2 C3 C4 126.3(7) . 12 ?
N3 C4 C3 115.1(6) . 6 ?
N3 C4 H4 122.5 . . ?
C3 C4 H4 122.5 6 . ?
C7 C5 N3 110.8(6) . . ?
C7 C5 H5A 109.5 . . ?
N3 C5 H5A 109.5 . . ?
C7 C5 H5B 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C7 120.4(9) 22 . ?
C7 C6 H6 119.8 22 . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 118.8(7) . . ?
C6 C7 C5 118.1(6) . . ?
C8 C7 C5 123.1(6) . . ?
C9 C8 C7 120.6(7) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C8 120.5(10) . 22 ?
C8 C9 H9 119.8 . . ?
C8 C9 H9 119.8 22 . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F2 P1 F2 179.9(6) 20_565 17_556 ?
F2 P1 F2 90.000(2) 20_565 . ?
F2 P1 F2 90.000(2) 17_556 . ?
F2 P1 F2 90.000(2) 20_565 4_566 ?
F2 P1 F2 90.000(2) 17_556 4_566 ?
F2 P1 F2 179.9(6) . 4_566 ?
F2 P1 F1 90.1(3) 20_565 . ?
F2 P1 F1 90.1(3) 17_556 . ?
F2 P1 F1 90.1(3) . . ?
F2 P1 F1 90.1(3) 4_566 . ?
F2 P1 F3 89.9(3) 20_565 . ?
F2 P1 F3 89.9(3) 17_556 . ?
F2 P1 F3 89.9(3) . . ?
F2 P1 F3 89.9(3) 4_566 . ?
F1 P1 F3 180.000(2) . . ?
F4 P2 F4 90.000(1) 6 . ?
F4 P2 F4 90.000(1) 6 2 ?
F4 P2 F4 180.000(1) . 2 ?
F4 P2 F4 180.000(1) 6 5 ?
F4 P2 F4 90.000(1) . 5 ?
F4 P2 F4 90.0 2 5 ?
F4 P2 F4 90.000(2) 6 10 ?
F4 P2 F4 90.000(1) . 10 ?
F4 P2 F4 90.000(3) 2 10 ?
F4 P2 F4 90.0 5 10 ?
F4 P2 F4 90.000(2) 6 9 ?
F4 P2 F4 90.000(3) . 9 ?
F4 P2 F4 90.000(1) 2 9 ?
F4 P2 F4 90.000(2) 5 9 ?
F4 P2 F4 180.000(1) 10 9 ?
N1S C1S C2S 174(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        71.72
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.196
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.147
