# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 
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data_TMPF-88
_database_code_depnum_ccdc_archive 'CCDC 1429138'
_audit_update_record             
;
2015-11-29 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_TMPF-88             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        479 Ang3
RESPONSE: The structure corresponds to a porous metal-organic framework
;

# Added during the CSD deposition process: Sunday 29th of November 2015 11:17:07 AM
# end Validation Reply Form

_audit_creation_date             2015-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H23 F12 N6 O9.5 Zn3, 1.2(O)'
_chemical_formula_sum            'C38 H23 F12 N6 O10.70 Zn3'
_chemical_formula_weight         1158.95
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.4551(9)
_cell_length_b                   18.1156(4)
_cell_length_c                   14.1588(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.8165(13)
_cell_angle_gamma                90
_cell_volume                     9329.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.09
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    2.793
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.6664.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4613
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38120
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        65.299
_diffrn_reflns_theta_max         65.299
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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                6378
_reflns_number_total             7787
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX-II CCD'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         7787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1170P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1593
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Zn3(0.5) O1(0.5) H1A(0.5) H1B(0.5) Zn3A(0.5) O3(0.5)
 Fixed Uiso: H2AA(0.039) H25(0.033) H1AA(0.032) H33(0.036) H35(0.041)
 H39(0.038) H42(0.036) H50(0.041) H58(0.037) H59(0.058) H62(0.053) H63(0.061)
 H64(0.04) H13A(0.054) H13B(0.054) H5(0.033) H1A(0.121) H1B(0.121)
 Fixed X: H2AA(0.291101) H25(0.334) H1AA(0.2958) H33(0.287499) H35(0.4159)
 H39(0.604) H42(0.4011) H50(0.465301) H58(0.391201) H59(0.5997) H62(0.4801)
 H63(0.4295) H64(0.5495) H13A(0.2672) H13B(0.3) H5(0.2676) H1A(0.395201)
 H1B(0.406699)
 Fixed Y: H2AA(0.5676) H25(0.511101) H1AA(0.9151) H33(0.8146) H35(0.209399)
 H39(0.257) H42(0.9286) H50(0.145201) H58(0.8337) H59(0.3247) H62(0.3069)
 H63(0.367801) H64(0.1925) H13A(0.323001) H13B(0.327101) H5(1.0806)
 H1A(0.608201) H1B(0.6499)
 Fixed Z: H2AA(0.383801) H25(0.151201) H1AA(0.600801) H33(0.5017)
 H35(0.206599) H39(-0.1595) H42(0.5362) H50(0.1534) H58(0.4275) H59(0.1091)
 H62(-0.0342) H63(0.0166) H64(-0.148499) H13A(0.076099) H13B(0.030399)
 H5(0.8455) H1A(0.3167) H1B(0.2276)
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C14(H14), C20(H20), C24(H24), C26(H26), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_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 0.20871(2) 0.89220(3) 1.06614(3) 0.02371(15) Uani 1 1 d . . . . .
Zn2 Zn 0.31649(2) 0.34436(3) 0.19901(4) 0.02716(16) Uani 1 1 d . . . . .
Zn3 Zn 0.31873(18) 0.6767(5) 0.2312(7) 0.0212(8) Uani 0.5 1 d . . P A 1
O2 O 0.24320(8) 0.89613(15) 0.9686(2) 0.0324(6) Uani 1 1 d . . . . .
F7 F 0.50938(7) 0.09370(15) -0.1330(2) 0.0465(6) Uani 1 1 d . . . . .
N13 N 0.31415(9) 0.56897(17) 0.2587(2) 0.0289(7) Uani 1 1 d . . . . .
C2AA C 0.29964(12) 0.5397(2) 0.3348(3) 0.0323(9) Uani 1 1 d . . . . .
H2AA H 0.2911 0.5676 0.3838 0.039 Uiso 1 1 d . . . . .
N21 N 0.31415(8) 0.44752(16) 0.2500(2) 0.0253(6) Uani 1 1 d . . . . .
N23 N 0.20114(9) 0.96744(17) 1.1670(2) 0.0282(7) Uani 1 1 d . . . . .
F0AA F 0.55042(8) 0.07570(17) 0.0281(2) 0.0568(8) Uani 1 1 d . . . . .
C25 C 0.32297(11) 0.5091(2) 0.2085(3) 0.0276(8) Uani 1 1 d . . . . .
H25 H 0.3340 0.5111 0.1512 0.033 Uiso 1 1 d . . . . .
C1AA C 0.31548(10) 0.8972(2) 0.5689(3) 0.0269(8) Uani 1 1 d . . . . .
H1AA H 0.2958 0.9151 0.6008 0.032 Uiso 1 1 d . . . . .
C33 C 0.31022(11) 0.8380(2) 0.5081(3) 0.0301(8) Uani 1 1 d . . . . .
H33 H 0.2875 0.8146 0.5017 0.036 Uiso 1 1 d . . . . .
C35 C 0.42830(11) 0.2281(2) 0.1566(3) 0.0338(9) Uani 1 1 d . . . . .
H35 H 0.4159 0.2094 0.2066 0.041 Uiso 1 1 d . . . . .
C36 C 0.64517(11) 0.3297(2) -0.0292(3) 0.0304(8) Uani 1 1 d . . . . .
C38 C 0.35011(10) 0.9307(2) 0.5833(3) 0.0243(7) Uani 1 1 d . . . . .
C39 C 0.59229(11) 0.2575(2) -0.1030(3) 0.0319(8) Uani 1 1 d . . . . .
H39 H 0.6040 0.2570 -0.1595 0.038 Uiso 1 1 d . . . . .
C40 C 0.47736(10) 0.2177(2) 0.0512(3) 0.0307(8) Uani 1 1 d . . . . .
C41 C 0.60779(10) 0.2957(2) -0.0270(3) 0.0336(9) Uani 1 1 d . . . . .
C42 C 0.37818(10) 0.9060(2) 0.5292(3) 0.0305(8) Uani 1 1 d . . . . .
H42 H 0.4011 0.9286 0.5362 0.036 Uiso 1 1 d . . . . .
C45 C 0.33891(10) 0.8128(2) 0.4562(2) 0.0252(7) Uani 1 1 d . . . . .
C46 C 0.38189(12) 0.3292(3) 0.1413(3) 0.0409(10) Uani 1 1 d . . . . .
O75 O 0.37206(11) 0.3902(2) 0.1080(3) 0.0653(12) Uani 1 1 d . . . . .
C49 C 0.54118(10) 0.2218(2) -0.0137(3) 0.0307(8) Uani 1 1 d . . . . .
C50 C 0.45812(11) 0.1898(2) 0.1250(3) 0.0339(9) Uani 1 1 d . . . . .
H50 H 0.4653 0.1452 0.1534 0.041 Uiso 1 1 d . . . . .
C56 C 0.50727(10) 0.1736(2) 0.0031(3) 0.0305(8) Uani 1 1 d . . . . .
C58 C 0.37245(11) 0.8483(2) 0.4648(3) 0.0313(8) Uani 1 1 d . . . . .
H58 H 0.3912 0.8337 0.4275 0.037 Uiso 1 1 d . . . . .
C59 C 0.58943(13) 0.2988(3) 0.0571(3) 0.0480(12) Uani 1 1 d . . . . .
H59 H 0.5997 0.3247 0.1091 0.058 Uiso 1 1 d . . . . .
C61 C 0.41678(11) 0.2936(2) 0.1149(3) 0.0364(9) Uani 1 1 d . . . . .
C62 C 0.46668(13) 0.2860(2) 0.0128(4) 0.0445(11) Uani 1 1 d . . . . .
H62 H 0.4801 0.3069 -0.0342 0.053 Uiso 1 1 d . . . . .
C63 C 0.43655(15) 0.3229(3) 0.0437(4) 0.0510(13) Uani 1 1 d . . . . .
H63 H 0.4295 0.3678 0.0166 0.061 Uiso 1 1 d . . . . .
C64 C 0.55938(11) 0.2195(2) -0.0968(3) 0.0330(9) Uani 1 1 d . . . . .
H64 H 0.5495 0.1925 -0.1485 0.040 Uiso 1 1 d . . . . .
O5 O 0.36189(8) 0.29197(17) 0.1944(2) 0.0428(7) Uani 1 1 d . . . . .
N7 N 0.27800(9) 0.28921(17) 0.2685(2) 0.0282(7) Uani 1 1 d . . . . .
O11 O 0.65768(8) 0.3621(2) 0.0442(2) 0.0509(9) Uani 1 1 d . . . . .
O12 O 0.33698(8) 0.67702(18) 0.0997(2) 0.0408(7) Uani 1 1 d . . . . .
O13 O 0.28747(8) 0.34698(16) 0.0732(2) 0.0358(6) Uani 1 1 d . . . . .
H13A H 0.2672 0.3230 0.0761 0.054 Uiso 1 1 d . . . . .
H13B H 0.3000 0.3271 0.0304 0.054 Uiso 1 1 d . . . . .
N14 N 0.27360(9) 0.72915(17) 0.2066(2) 0.0284(7) Uani 1 1 d . . . . .
F2AA F 0.40265(7) 0.92877(16) 0.7397(2) 0.0480(7) Uani 1 1 d . . . . .
F1AA F 0.31564(7) 1.07555(14) 0.56332(18) 0.0418(6) Uani 1 1 d . . . . .
F6 F 0.49631(8) 0.05488(14) 0.0722(2) 0.0513(7) Uani 1 1 d . . . . .
F3AA F 0.42063(7) 1.01525(18) 0.6511(2) 0.0538(7) Uani 1 1 d . . . . .
C9 C 0.32315(10) 0.9220(2) 0.7761(3) 0.0273(8) Uani 1 1 d . . . . .
H9 H 0.3375 0.8822 0.7598 0.033 Uiso 1 1 calc R . . . .
O10 O 0.30900(9) 0.70085(15) 0.40814(19) 0.0381(7) Uani 1 1 d . . . . .
C11 C 0.27628(10) 0.9720(2) 0.8691(2) 0.0241(7) Uani 1 1 d . . . . .
C14 C 0.29796(11) 0.9128(2) 0.8433(3) 0.0279(8) Uani 1 1 d . . . . .
H14 H 0.2954 0.8670 0.8717 0.034 Uiso 1 1 calc R . . . .
C15 C 0.52128(12) 0.1079(2) 0.0636(3) 0.0387(10) Uani 1 1 d . . . . .
F16 F 0.37089(8) 1.06831(15) 0.5225(2) 0.0529(7) Uani 1 1 d . . . . .
F17 F 0.53219(8) 0.12888(17) 0.1516(2) 0.0523(7) Uani 1 1 d . . . . .
O19 O 0.23177(8) 1.01546(17) 0.9720(2) 0.0390(7) Uani 1 1 d . . . . .
C20 C 0.25264(11) 0.2430(2) 0.2332(3) 0.0305(8) Uani 1 1 d . . . . .
H20 H 0.2529 0.2223 0.1731 0.037 Uiso 1 1 calc R . . . .
C21 C 0.35539(10) 0.9950(2) 0.6548(3) 0.0248(7) Uani 1 1 d . . . . .
N22 N 0.23248(9) 0.80841(17) 1.1425(2) 0.0299(7) Uani 1 1 d . . . . .
C23 C 0.39422(11) 0.9951(3) 0.7066(3) 0.0378(10) Uani 1 1 d . . . . .
C24 C 0.30681(10) 1.0492(2) 0.7605(3) 0.0282(8) Uani 1 1 d . . . . .
H24 H 0.3101 1.0955 0.7339 0.034 Uiso 1 1 calc R . . . .
C0AA C 0.33211(11) 0.7494(2) 0.3894(3) 0.0281(8) Uani 1 1 d . . . . .
C26 C 0.55626(12) 0.2630(3) 0.0622(3) 0.0467(12) Uani 1 1 d . . . . .
H26 H 0.5438 0.2665 0.1172 0.056 Uiso 1 1 calc R . . . .
C27 C 0.35036(12) 1.0672(2) 0.5960(3) 0.0355(9) Uani 1 1 d . . . . .
C28 C 0.24859(10) 0.9621(2) 0.9403(3) 0.0270(8) Uani 1 1 d . . . . .
C29 C 0.32747(9) 0.9901(2) 0.7321(2) 0.0229(7) Uani 1 1 d . . . . .
F1 F 0.48058(7) 0.19666(16) -0.15266(19) 0.0496(7) Uani 1 1 d . . . . .
F2 F 0.35925(8) 1.12750(14) 0.6482(2) 0.0505(7) Uani 1 1 d . . . . .
F3 F 0.45695(7) 0.10866(17) -0.0756(2) 0.0532(7) Uani 1 1 d . . . . .
F4 F 0.39580(7) 1.04140(18) 0.7796(2) 0.0542(8) Uani 1 1 d . . . . .
C5 C 0.28143(10) 1.0403(2) 0.8278(3) 0.0276(8) Uani 1 1 d . . . . .
H5 H 0.2676 1.0806 0.8455 0.033 Uiso 1 1 d . . . . .
C6 C 0.26326(11) 0.7711(2) 0.1313(3) 0.0293(8) Uani 1 1 d . . . . .
H6 H 0.2763 0.7737 0.0770 0.035 Uiso 1 1 calc R . . . .
O0AA O 0.34874(8) 0.74795(15) 0.3142(2) 0.0350(6) Uani 1 1 d . . . . .
C2 C 0.48874(11) 0.1428(3) -0.0901(3) 0.0384(10) Uani 1 1 d . . . . .
O1 O 0.3860(3) 0.6196(5) 0.2502(8) 0.083(3) Uani 0.5 1 d . . P A 2
H1A H 0.3952 0.6082 0.3167 0.121 Uiso 0.5 1 d . . P B 2
H1B H 0.4067 0.6499 0.2276 0.121 Uiso 0.5 1 d . . P C 2
O1AA O 0.5899(5) 0.5283(7) 0.3827(17) 0.263(14) Uani 0.70(2) 1 d . . . . .
Zn3A Zn 0.32721(18) 0.6725(6) 0.2312(7) 0.0266(10) Uani 0.5 1 d . . P A 2
O3 O 0.3861(8) 0.5255(15) 0.417(2) 0.273(15) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.930(3) . ?
Zn1 N23 2.006(3) . ?
Zn1 O11 1.944(3) 3_456 ?
Zn1 N22 2.025(3) . ?
Zn2 N21 2.007(3) . ?
Zn2 C46 2.585(4) . ?
Zn2 O5 1.913(3) . ?
Zn2 N7 2.030(3) . ?
Zn2 O13 2.011(3) . ?
Zn3 N13 1.999(11) . ?
Zn3 O12 2.019(10) . ?
Zn3 N14 1.912(7) . ?
Zn3 O0AA 2.018(10) . ?
O2 C28 1.279(5) . ?
F7 C2 1.336(5) . ?
N13 C2AA 1.341(5) . ?
N13 C25 1.348(5) . ?
N13 Zn3A 1.981(11) . ?
C2AA H2AA 0.929(4) . ?
C2AA N23 1.309(5) 4_546 ?
N21 N23 1.382(4) 4_546 ?
N21 C25 1.311(5) . ?
N23 C2AA 1.309(5) 4_556 ?
N23 N21 1.382(4) 4_556 ?
F0AA C15 1.338(5) . ?
C25 H25 0.929(4) . ?
C1AA H1AA 0.931(4) . ?
C1AA C33 1.381(5) . ?
C1AA C38 1.403(5) . ?
C33 H33 0.929(4) . ?
C33 C45 1.394(6) . ?
C35 H35 0.930(4) . ?
C35 C50 1.389(6) . ?
C35 C61 1.377(6) . ?
C36 C41 1.497(5) . ?
C36 O11 1.253(5) . ?
C36 O12 1.233(5) 5_665 ?
C38 C42 1.392(5) . ?
C38 C21 1.546(5) . ?
C39 H39 0.932(4) . ?
C39 C41 1.369(6) . ?
C39 C64 1.391(6) . ?
C40 C50 1.391(6) . ?
C40 C56 1.546(5) . ?
C40 C62 1.397(6) . ?
C41 C59 1.406(6) . ?
C42 H42 0.929(4) . ?
C42 C58 1.394(6) . ?
C45 C58 1.380(6) . ?
C45 C0AA 1.499(5) . ?
C46 O75 1.245(6) . ?
C46 C61 1.497(6) . ?
C46 O5 1.274(6) . ?
C49 C56 1.544(5) . ?
C49 C64 1.390(5) . ?
C49 C26 1.392(6) . ?
C50 H50 0.932(4) . ?
C56 C15 1.535(6) . ?
C56 C2 1.547(6) . ?
C58 H58 0.930(4) . ?
C59 H59 0.930(4) . ?
C59 C26 1.378(6) . ?
C61 C63 1.383(7) . ?
C62 H62 0.932(4) . ?
C62 C63 1.382(6) . ?
C63 H63 0.929(5) . ?
C64 H64 0.932(4) . ?
N7 C20 1.321(5) . ?
N7 N22 1.384(4) 4_546 ?
O11 Zn1 1.944(3) 3_544 ?
O12 C36 1.233(5) 5_665 ?
O12 Zn3A 1.921(11) . ?
O13 H13A 0.860(3) . ?
O13 H13B 0.861(3) . ?
N14 C20 1.347(5) 4 ?
N14 C6 1.343(5) . ?
N14 Zn3A 2.214(7) . ?
F2AA C23 1.319(6) . ?
F1AA C27 1.327(5) . ?
F6 C15 1.334(5) . ?
F3AA C23 1.334(5) . ?
C9 H9 0.9300 . ?
C9 C14 1.375(5) . ?
C9 C29 1.396(5) . ?
O10 C0AA 1.258(5) . ?
C11 C14 1.395(5) . ?
C11 C28 1.484(5) . ?
C11 C5 1.387(5) . ?
C14 H14 0.9300 . ?
C15 F17 1.338(6) . ?
F16 C27 1.322(5) . ?
O19 C28 1.245(5) . ?
C20 N14 1.347(5) 4_545 ?
C20 H20 0.9300 . ?
C21 C23 1.550(5) . ?
C21 C27 1.556(5) . ?
C21 C29 1.546(5) . ?
N22 N7 1.384(4) 4_556 ?
N22 C6 1.329(5) 1_556 ?
C23 F4 1.329(5) . ?
C24 H24 0.9300 . ?
C24 C29 1.385(5) . ?
C24 C5 1.381(5) . ?
C0AA O0AA 1.260(5) . ?
C26 H26 0.9300 . ?
C27 F2 1.346(5) . ?
F1 C2 1.338(6) . ?
F3 C2 1.341(5) . ?
C5 H5 0.931(3) . ?
C6 N22 1.329(5) 1_554 ?
C6 H6 0.9300 . ?
O0AA Zn3A 1.935(10) . ?
O1 H1A 1.000(11) . ?
O1 H1B 1.003(9) . ?
O1 Zn3A 2.346(12) . ?

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
O2 Zn1 N23 127.67(12) . . ?
O2 Zn1 O11 123.95(13) . 3_456 ?
O2 Zn1 N22 97.70(12) . . ?
N23 Zn1 N22 101.73(13) . . ?
O11 Zn1 N23 97.39(14) 3_456 . ?
O11 Zn1 N22 104.24(16) 3_456 . ?
N21 Zn2 C46 105.94(13) . . ?
N21 Zn2 N7 103.67(12) . . ?
N21 Zn2 O13 105.32(12) . . ?
O5 Zn2 N21 122.13(13) . . ?
O5 Zn2 C46 28.17(15) . . ?
O5 Zn2 N7 113.58(13) . . ?
O5 Zn2 O13 112.76(13) . . ?
N7 Zn2 C46 141.52(14) . . ?
O13 Zn2 C46 99.46(14) . . ?
O13 Zn2 N7 95.82(13) . . ?
N13 Zn3 O12 102.7(4) . . ?
N13 Zn3 O0AA 124.1(5) . . ?
N14 Zn3 N13 116.0(4) . . ?
N14 Zn3 O12 99.4(4) . . ?
N14 Zn3 O0AA 102.4(4) . . ?
O0AA Zn3 O12 109.7(4) . . ?
C28 O2 Zn1 112.3(2) . . ?
C2AA N13 Zn3 125.8(4) . . ?
C2AA N13 C25 103.1(3) . . ?
C2AA N13 Zn3A 130.2(4) . . ?
C25 N13 Zn3 131.1(4) . . ?
C25 N13 Zn3A 126.1(4) . . ?
N13 C2AA H2AA 123.7(4) . . ?
N23 C2AA N13 112.9(3) 4_546 . ?
N23 C2AA H2AA 123.4(4) 4_546 . ?
N23 N21 Zn2 125.3(2) 4_546 . ?
C25 N21 Zn2 127.8(3) . . ?
C25 N21 N23 106.5(3) . 4_546 ?
C2AA N23 Zn1 132.0(3) 4_556 . ?
C2AA N23 N21 105.6(3) 4_556 4_556 ?
N21 N23 Zn1 120.7(2) 4_556 . ?
N13 C25 H25 124.2(4) . . ?
N21 C25 N13 111.9(3) . . ?
N21 C25 H25 123.9(4) . . ?
C33 C1AA H1AA 119.6(4) . . ?
C33 C1AA C38 120.8(3) . . ?
C38 C1AA H1AA 119.6(4) . . ?
C1AA C33 H33 120.0(4) . . ?
C1AA C33 C45 120.3(3) . . ?
C45 C33 H33 119.7(4) . . ?
C50 C35 H35 119.5(4) . . ?
C61 C35 H35 119.4(4) . . ?
C61 C35 C50 121.0(4) . . ?
O11 C36 C41 117.2(3) . . ?
O12 C36 C41 120.5(4) 5_665 . ?
O12 C36 O11 122.3(4) 5_665 . ?
C1AA C38 C21 119.5(3) . . ?
C42 C38 C1AA 118.0(3) . . ?
C42 C38 C21 122.5(3) . . ?
C41 C39 H39 119.4(4) . . ?
C41 C39 C64 120.9(4) . . ?
C64 C39 H39 119.7(4) . . ?
C50 C40 C56 123.3(4) . . ?
C50 C40 C62 118.3(4) . . ?
C62 C40 C56 118.2(4) . . ?
C39 C41 C36 121.3(4) . . ?
C39 C41 C59 119.4(4) . . ?
C59 C41 C36 119.1(4) . . ?
C38 C42 H42 119.3(4) . . ?
C38 C42 C58 121.1(3) . . ?
C58 C42 H42 119.6(4) . . ?
C33 C45 C0AA 119.0(3) . . ?
C58 C45 C33 119.5(3) . . ?
C58 C45 C0AA 121.4(3) . . ?
O75 C46 Zn2 77.1(3) . . ?
O75 C46 C61 121.1(4) . . ?
O75 C46 O5 122.1(4) . . ?
C61 C46 Zn2 160.4(3) . . ?
O5 C46 Zn2 45.12(19) . . ?
O5 C46 C61 116.6(4) . . ?
C64 C49 C56 123.1(3) . . ?
C64 C49 C26 118.9(4) . . ?
C26 C49 C56 117.6(4) . . ?
C35 C50 C40 120.3(4) . . ?
C35 C50 H50 119.9(4) . . ?
C40 C50 H50 119.9(4) . . ?
C40 C56 C2 106.4(3) . . ?
C49 C56 C40 111.8(3) . . ?
C49 C56 C2 112.4(3) . . ?
C15 C56 C40 111.9(3) . . ?
C15 C56 C49 106.5(3) . . ?
C15 C56 C2 107.8(3) . . ?
C42 C58 H58 120.1(4) . . ?
C45 C58 C42 120.1(3) . . ?
C45 C58 H58 119.8(4) . . ?
C41 C59 H59 120.1(4) . . ?
C26 C59 C41 119.7(4) . . ?
C26 C59 H59 120.3(4) . . ?
C35 C61 C46 120.3(4) . . ?
C35 C61 C63 119.0(4) . . ?
C63 C61 C46 120.6(4) . . ?
C40 C62 H62 119.5(4) . . ?
C63 C62 C40 120.8(4) . . ?
C63 C62 H62 119.7(4) . . ?
C61 C63 H63 119.6(5) . . ?
C62 C63 C61 120.6(4) . . ?
C62 C63 H63 119.8(5) . . ?
C39 C64 H64 120.0(4) . . ?
C49 C64 C39 120.0(4) . . ?
C49 C64 H64 119.9(4) . . ?
C46 O5 Zn2 106.7(3) . . ?
C20 N7 Zn2 128.1(3) . . ?
C20 N7 N22 106.0(3) . 4_546 ?
N22 N7 Zn2 124.0(2) 4_546 . ?
C36 O11 Zn1 123.7(3) . 3_544 ?
C36 O12 Zn3 166.0(4) 5_665 . ?
C36 O12 Zn3A 157.3(4) 5_665 . ?
Zn2 O13 H13A 110.4(2) . . ?
Zn2 O13 H13B 109.9(2) . . ?
H13A O13 H13B 108.7(3) . . ?
C20 N14 Zn3 128.1(4) 4 . ?
C20 N14 Zn3A 130.1(4) 4 . ?
C6 N14 Zn3 128.2(4) . . ?
C6 N14 C20 102.9(3) . 4 ?
C6 N14 Zn3A 125.8(4) . . ?
C14 C9 H9 119.5 . . ?
C14 C9 C29 121.1(3) . . ?
C29 C9 H9 119.5 . . ?
C14 C11 C28 120.5(3) . . ?
C5 C11 C14 118.8(3) . . ?
C5 C11 C28 120.8(3) . . ?
C9 C14 C11 120.3(3) . . ?
C9 C14 H14 119.9 . . ?
C11 C14 H14 119.9 . . ?
F0AA C15 C56 111.8(4) . . ?
F6 C15 F0AA 106.5(3) . . ?
F6 C15 C56 113.9(4) . . ?
F6 C15 F17 106.4(4) . . ?
F17 C15 F0AA 106.2(4) . . ?
F17 C15 C56 111.5(3) . . ?
N7 C20 N14 112.8(3) . 4_545 ?
N7 C20 H20 123.6 . . ?
N14 C20 H20 123.6 4_545 . ?
C38 C21 C23 112.4(3) . . ?
C38 C21 C27 106.1(3) . . ?
C23 C21 C27 108.9(3) . . ?
C29 C21 C38 111.2(3) . . ?
C29 C21 C23 106.8(3) . . ?
C29 C21 C27 111.6(3) . . ?
N7 N22 Zn1 122.7(2) 4_556 . ?
C6 N22 Zn1 130.7(3) 1_556 . ?
C6 N22 N7 105.5(3) 1_556 4_556 ?
F2AA C23 F3AA 107.4(3) . . ?
F2AA C23 C21 110.5(3) . . ?
F2AA C23 F4 107.6(4) . . ?
F3AA C23 C21 113.2(4) . . ?
F4 C23 F3AA 106.9(3) . . ?
F4 C23 C21 111.1(3) . . ?
C29 C24 H24 119.6 . . ?
C5 C24 H24 119.6 . . ?
C5 C24 C29 120.8(3) . . ?
O10 C0AA C45 119.2(3) . . ?
O10 C0AA O0AA 122.1(3) . . ?
O0AA C0AA C45 118.7(3) . . ?
C49 C26 H26 119.5 . . ?
C59 C26 C49 121.0(4) . . ?
C59 C26 H26 119.5 . . ?
F1AA C27 C21 111.0(3) . . ?
F1AA C27 F2 106.8(4) . . ?
F16 C27 F1AA 107.5(4) . . ?
F16 C27 C21 112.4(3) . . ?
F16 C27 F2 107.0(3) . . ?
F2 C27 C21 111.9(3) . . ?
O2 C28 C11 116.8(3) . . ?
O19 C28 O2 121.5(3) . . ?
O19 C28 C11 121.7(4) . . ?
C9 C29 C21 117.8(3) . . ?
C24 C29 C9 118.3(3) . . ?
C24 C29 C21 123.9(3) . . ?
C11 C5 H5 119.7(4) . . ?
C24 C5 C11 120.7(3) . . ?
C24 C5 H5 119.6(4) . . ?
N14 C6 H6 123.6 . . ?
N22 C6 N14 112.8(3) 1_554 . ?
N22 C6 H6 123.6 1_554 . ?
C0AA O0AA Zn3 103.4(3) . . ?
C0AA O0AA Zn3A 109.2(4) . . ?
F7 C2 C56 113.6(3) . . ?
F7 C2 F1 107.0(4) . . ?
F7 C2 F3 106.3(4) . . ?
F1 C2 C56 111.5(4) . . ?
F1 C2 F3 106.3(4) . . ?
F3 C2 C56 111.6(4) . . ?
H1A O1 H1B 101.6(8) . . ?
Zn3A O1 H1A 116.1(8) . . ?
Zn3A O1 H1B 116.2(7) . . ?
N13 Zn3A N14 104.4(4) . . ?
N13 Zn3A O1 79.6(4) . . ?
O12 Zn3A N13 107.1(5) . . ?
O12 Zn3A N14 92.7(4) . . ?
O12 Zn3A O0AA 117.8(5) . . ?
O12 Zn3A O1 84.4(4) . . ?
N14 Zn3A O1 175.6(6) . . ?
O0AA Zn3A N13 130.0(6) . . ?
O0AA Zn3A N14 95.0(4) . . ?
O0AA Zn3A O1 83.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C28 C11 176.6(2) . . . . ?
Zn1 O2 C28 O19 -2.3(5) . . . . ?
Zn2 N21 C25 N13 173.1(3) . . . . ?
Zn2 C46 C61 C35 -27.3(12) . . . . ?
Zn2 C46 C61 C63 148.2(9) . . . . ?
Zn2 N7 C20 N14 -165.7(3) . . . 4_545 ?
Zn3 N13 C2AA N23 177.6(4) . . . 4_546 ?
Zn3 N13 C25 N21 -177.4(4) . . . . ?
Zn3 N14 C6 N22 -170.7(5) . . . 1_554 ?
C2AA N13 C25 N21 0.7(5) . . . . ?
N23 N21 C25 N13 -0.5(4) 4_546 . . . ?
C25 N13 C2AA N23 -0.6(5) . . . 4_546 ?
C1AA C33 C45 C58 -1.0(6) . . . . ?
C1AA C33 C45 C0AA -178.8(4) . . . . ?
C1AA C38 C42 C58 -1.9(6) . . . . ?
C1AA C38 C21 C23 145.8(4) . . . . ?
C1AA C38 C21 C27 -95.3(4) . . . . ?
C1AA C38 C21 C29 26.2(5) . . . . ?
C33 C1AA C38 C42 4.7(6) . . . . ?
C33 C1AA C38 C21 -177.7(4) . . . . ?
C33 C45 C58 C42 3.8(6) . . . . ?
C33 C45 C0AA O10 -30.8(5) . . . . ?
C33 C45 C0AA O0AA 146.5(4) . . . . ?
C35 C61 C63 C62 2.1(8) . . . . ?
C36 C41 C59 C26 -175.2(5) . . . . ?
C38 C1AA C33 C45 -3.2(6) . . . . ?
C38 C42 C58 C45 -2.3(6) . . . . ?
C38 C21 C23 F2AA -48.7(4) . . . . ?
C38 C21 C23 F3AA 71.7(4) . . . . ?
C38 C21 C23 F4 -168.1(3) . . . . ?
C38 C21 C27 F1AA 69.4(4) . . . . ?
C38 C21 C27 F16 -51.1(4) . . . . ?
C38 C21 C27 F2 -171.5(3) . . . . ?
C38 C21 C29 C9 47.8(4) . . . . ?
C38 C21 C29 C24 -132.7(4) . . . . ?
C39 C41 C59 C26 0.4(8) . . . . ?
C40 C56 C15 F0AA -171.8(3) . . . . ?
C40 C56 C15 F6 67.4(5) . . . . ?
C40 C56 C15 F17 -53.0(4) . . . . ?
C40 C56 C2 F7 -170.1(4) . . . . ?
C40 C56 C2 F1 68.9(4) . . . . ?
C40 C56 C2 F3 -49.8(5) . . . . ?
C40 C62 C63 C61 1.3(9) . . . . ?
C41 C36 O11 Zn1 167.1(3) . . . 3_544 ?
C41 C39 C64 C49 2.0(7) . . . . ?
C41 C59 C26 C49 2.2(8) . . . . ?
C42 C38 C21 C23 -36.6(5) . . . . ?
C42 C38 C21 C27 82.3(4) . . . . ?
C42 C38 C21 C29 -156.2(4) . . . . ?
C45 C0AA O0AA Zn3 -161.0(4) . . . . ?
C45 C0AA O0AA Zn3A -168.1(4) . . . . ?
C46 C61 C63 C62 -173.5(5) . . . . ?
O75 C46 C61 C35 176.2(5) . . . . ?
O75 C46 C61 C63 -8.3(7) . . . . ?
O75 C46 O5 Zn2 4.6(6) . . . . ?
C49 C56 C15 F0AA -49.2(5) . . . . ?
C49 C56 C15 F6 -170.1(3) . . . . ?
C49 C56 C15 F17 69.5(4) . . . . ?
C49 C56 C2 F7 67.3(5) . . . . ?
C49 C56 C2 F1 -53.8(4) . . . . ?
C49 C56 C2 F3 -172.5(3) . . . . ?
C50 C35 C61 C46 172.2(4) . . . . ?
C50 C35 C61 C63 -3.3(7) . . . . ?
C50 C40 C56 C49 -136.8(4) . . . . ?
C50 C40 C56 C15 -17.4(5) . . . . ?
C50 C40 C56 C2 100.2(5) . . . . ?
C50 C40 C62 C63 -3.5(7) . . . . ?
C56 C40 C50 C35 -171.4(4) . . . . ?
C56 C40 C62 C63 170.5(5) . . . . ?
C56 C49 C64 C39 -172.2(4) . . . . ?
C56 C49 C26 C59 170.5(5) . . . . ?
C58 C45 C0AA O10 151.5(4) . . . . ?
C58 C45 C0AA O0AA -31.3(5) . . . . ?
C61 C35 C50 C40 1.1(6) . . . . ?
C61 C46 O5 Zn2 -171.0(3) . . . . ?
C62 C40 C50 C35 2.3(6) . . . . ?
C62 C40 C56 C49 49.5(5) . . . . ?
C62 C40 C56 C15 169.0(4) . . . . ?
C62 C40 C56 C2 -73.5(5) . . . . ?
C64 C39 C41 C36 173.0(4) . . . . ?
C64 C39 C41 C59 -2.4(7) . . . . ?
C64 C49 C56 C40 -137.8(4) . . . . ?
C64 C49 C56 C15 99.6(5) . . . . ?
C64 C49 C56 C2 -18.2(6) . . . . ?
C64 C49 C26 C59 -2.6(8) . . . . ?
O5 C46 C61 C35 -8.1(6) . . . . ?
O5 C46 C61 C63 167.4(5) . . . . ?
O11 C36 C41 C39 -178.3(4) . . . . ?
O11 C36 C41 C59 -2.8(7) . . . . ?
O12 C36 C41 C39 -0.9(7) 5_665 . . . ?
O12 C36 C41 C59 174.6(5) 5_665 . . . ?
O12 C36 O11 Zn1 -10.2(7) 5_665 . . 3_544 ?
O10 C0AA O0AA Zn3 16.1(5) . . . . ?
O10 C0AA O0AA Zn3A 9.1(5) . . . . ?
C14 C9 C29 C21 -177.8(3) . . . . ?
C14 C9 C29 C24 2.7(6) . . . . ?
C14 C11 C28 O2 -6.9(5) . . . . ?
C14 C11 C28 O19 172.0(4) . . . . ?
C14 C11 C5 C24 1.8(6) . . . . ?
C15 C56 C2 F7 -49.8(5) . . . . ?
C15 C56 C2 F1 -170.9(3) . . . . ?
C15 C56 C2 F3 70.4(4) . . . . ?
C20 N14 C6 N22 -0.5(4) 4 . . 1_554 ?
C21 C38 C42 C58 -179.5(4) . . . . ?
N22 N7 C20 N14 -1.2(4) 4_546 . . 4_545 ?
C23 C21 C27 F1AA -169.4(3) . . . . ?
C23 C21 C27 F16 70.1(4) . . . . ?
C23 C21 C27 F2 -50.3(4) . . . . ?
C23 C21 C29 C9 -75.1(4) . . . . ?
C23 C21 C29 C24 104.4(4) . . . . ?
C0AA C45 C58 C42 -178.5(4) . . . . ?
C26 C49 C56 C40 49.4(5) . . . . ?
C26 C49 C56 C15 -73.2(5) . . . . ?
C26 C49 C56 C2 168.9(4) . . . . ?
C26 C49 C64 C39 0.6(7) . . . . ?
C27 C21 C23 F2AA -166.0(3) . . . . ?
C27 C21 C23 F3AA -45.6(4) . . . . ?
C27 C21 C23 F4 74.6(4) . . . . ?
C27 C21 C29 C9 166.1(3) . . . . ?
C27 C21 C29 C24 -14.4(5) . . . . ?
C28 C11 C14 C9 178.9(3) . . . . ?
C28 C11 C5 C24 -179.0(3) . . . . ?
C29 C9 C14 C11 -0.3(6) . . . . ?
C29 C21 C23 F2AA 73.4(4) . . . . ?
C29 C21 C23 F3AA -166.1(3) . . . . ?
C29 C21 C23 F4 -45.9(5) . . . . ?
C29 C21 C27 F1AA -51.9(4) . . . . ?
C29 C21 C27 F16 -172.3(3) . . . . ?
C29 C21 C27 F2 67.3(4) . . . . ?
C29 C24 C5 C11 0.5(6) . . . . ?
C5 C11 C14 C9 -1.9(6) . . . . ?
C5 C11 C28 O2 173.9(3) . . . . ?
C5 C11 C28 O19 -7.1(5) . . . . ?
C5 C24 C29 C9 -2.8(6) . . . . ?
C5 C24 C29 C21 177.8(3) . . . . ?
C2 C56 C15 F0AA 71.6(4) . . . . ?
C2 C56 C15 F6 -49.2(4) . . . . ?
C2 C56 C15 F17 -169.7(3) . . . . ?
Zn3A N13 C2AA N23 -172.2(4) . . . 4_546 ?
Zn3A N13 C25 N21 172.8(4) . . . . ?
Zn3A N14 C6 N22 -169.0(4) . . . 1_554 ?

_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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1429139'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_audit_creation_date             2015-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        TMPF-91
_chemical_formula_moiety         'C21 H14 F6 N6 O5 Zn2'
_chemical_formula_sum            'C21 H14 F6 N6 O5 Zn2'
_chemical_formula_weight         675.12
_chemical_absolute_configuration ?
_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 0.0180 0.0090 '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 0.0730 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5490 0.6780 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.0888(4)
_cell_length_b                   33.8241(11)
_cell_length_c                   7.0903(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.002(2)
_cell_angle_gamma                90
_cell_volume                     2406.26(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3338
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.93
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.328
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6938
_diffrn_reflns_point_group_measured_fraction_full 0.805
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.179
_diffrn_reflns_theta_min         2.613
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.956
_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         0.773
_reflns_Friedel_fraction_full    0.705
_reflns_Friedel_fraction_max     0.746
_reflns_number_gt                3143
_reflns_number_total             3504
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX-II CCD'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 
;
 Flack x determined using 1253 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1438
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.03) H18(0.034) H27(0.033) H33(0.041) H34(0.032) H37(0.034)
 H38(0.039) H40(0.038) H42(0.029) H3A(0.055) H3B(0.055) H5(0.029) H9(0.047)
 H1AA(0.033)
 Fixed X: H3(-0.4661) H18(-0.1216) H27(-0.4024) H33(-0.222401) H34(-0.4553)
 H37(-0.349699) H38(0.0049) H40(-0.0412) H42(-0.1037) H3A(-0.654) H3B(-0.5383)
 H5(0.0828) H9(-0.2473) H1AA(0.1245)
 Fixed Y: H3(-0.520801) H18(-0.2075) H27(-0.3571) H33(-0.2192) H34(-0.5751)
 H37(-0.306399) H38(-0.3543) H40(-0.4023) H42(-0.2681) H3A(-0.566601) H3B(-
 0.5879) H5(-0.4305) H9(-0.158699) H1AA(-0.473)
 Fixed Z: H3(-0.118999) H18(-0.44) H27(-0.571699) H33(-1.090601) H34(-0.5917)
 H37(-0.7665) H38(-0.806) H40(-0.5916) H42(-0.588799) H3A(0.0432) H3B(0.0143)
 H5(-0.0913) H9(-0.946799) H1AA(0.418301)
;
_atom_sites_solution_hydrogens   difmap
_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 -0.18508(14) -0.47972(4) -0.17199(17) 0.0206(4) Uani 1 1 d . . . . .
Zn2 Zn -0.67171(14) -0.58484(4) -0.29290(17) 0.0216(4) Uani 1 1 d . . . . .
N2 N -0.3286(10) -0.5180(3) -0.2933(12) 0.0227(19) Uani 1 1 d . . . . .
C3 C -0.4383(12) -0.5298(3) -0.2325(17) 0.025(2) Uani 1 1 d . . . . .
H3 H -0.4661 -0.5208 -0.1190 0.030 Uiso 1 1 d . . . . .
F4 F 0.0263(8) -0.2598(2) -1.1101(13) 0.049(2) Uani 1 1 d . . . . .
O6 O -0.3733(9) -0.4202(2) -0.3787(11) 0.0296(18) Uani 1 1 d . . . . .
F7 F -0.2048(10) -0.2782(2) -1.2809(11) 0.050(2) Uani 1 1 d . . . . .
C3AA C -0.1626(12) -0.2504(3) -0.8569(17) 0.025(3) Uani 1 1 d . . . . .
C10 C -0.2569(12) -0.4165(3) -0.4219(13) 0.020(2) Uani 1 1 d . . . . .
C2AA C -0.1661(14) -0.3248(3) -0.8097(16) 0.023(2) Uani 1 1 d . . . . .
F12 F 0.0905(7) -0.2899(2) -0.8521(11) 0.0415(18) Uani 1 1 d . . . . .
F15 F -0.3601(8) -0.2885(3) -1.1073(11) 0.0479(19) Uani 1 1 d . . . . .
O16 O -0.1594(9) -0.4386(2) -0.3591(12) 0.034(2) Uani 1 1 d . . . . .
C17 C -0.2360(15) -0.2986(4) -1.1247(18) 0.034(3) Uani 1 1 d . . . . .
C18 C -0.1420(13) -0.2097(4) -0.5707(15) 0.029(3) Uani 1 1 d . . . . .
H18 H -0.1216 -0.2075 -0.4400 0.034 Uiso 1 1 d . . . . .
F19 F -0.2397(10) -0.3365(2) -1.1785(11) 0.054(2) Uani 1 1 d . . . . .
F21 F 0.0281(8) -0.3233(2) -1.1044(12) 0.0445(19) Uani 1 1 d . . . . .
C25 C -0.2259(13) -0.3844(3) -0.5592(15) 0.026(2) Uani 1 1 d . . . . .
C26 C 0.0010(14) -0.2910(3) -1.0045(18) 0.036(3) Uani 1 1 d . . . . .
C27 C -0.3185(12) -0.3562(3) -0.6148(18) 0.028(2) Uani 1 1 d . . . . .
H27 H -0.4024 -0.3571 -0.5717 0.033 Uiso 1 1 d . . . . .
N29 N -0.5090(10) -0.5554(3) -0.3428(12) 0.025(2) Uani 1 1 d . . . . .
C33 C -0.2033(14) -0.2170(4) -0.9600(16) 0.034(3) Uani 1 1 d . . . . .
H33 H -0.2224 -0.2192 -1.0906 0.041 Uiso 1 1 d . . . . .
C34 C -0.4328(13) -0.5588(3) -0.4877(16) 0.026(2) Uani 1 1 d . . . . .
H34 H -0.4553 -0.5751 -0.5917 0.032 Uiso 1 1 d . . . . .
C35 C -0.1406(12) -0.2910(3) -0.9485(15) 0.023(2) Uani 1 1 d . . . . .
C37 C -0.2872(11) -0.3262(3) -0.7350(18) 0.028(3) Uani 1 1 d . . . . .
H37 H -0.3497 -0.3064 -0.7665 0.034 Uiso 1 1 d . . . . .
C38 C -0.0770(13) -0.3539(4) -0.7565(19) 0.032(3) Uani 1 1 d . . . . .
H38 H 0.0049 -0.3543 -0.8060 0.039 Uiso 1 1 d . . . . .
C40 C -0.1052(13) -0.3833(3) -0.6294(19) 0.032(3) Uani 1 1 d . . . . .
H40 H -0.0412 -0.4023 -0.5916 0.038 Uiso 1 1 d . . . . .
C42 C -0.1315(12) -0.2461(3) -0.6610(17) 0.024(2) Uani 1 1 d . . . . .
H42 H -0.1037 -0.2681 -0.5888 0.029 Uiso 1 1 d . . . . .
N1 N -0.0354(10) -0.4662(3) 0.0361(12) 0.0226(19) Uani 1 1 d . . . . .
C2 C -0.1824(14) -0.1772(3) -0.6770(17) 0.025(2) Uani 1 1 d . . . . .
O3 O -0.6241(10) -0.5872(3) -0.0117(12) 0.036(2) Uani 1 1 d . . . . .
H3A H -0.6540 -0.5666 0.0432 0.055 Uiso 1 1 d . . . . .
H3B H -0.5383 -0.5879 0.0143 0.055 Uiso 1 1 d . . . . .
C5 C 0.0688(13) -0.4441(3) 0.0188(16) 0.024(2) Uani 1 1 d . . . . .
H5 H 0.0828 -0.4305 -0.0913 0.029 Uiso 1 1 d . . . . .
N0AA N -0.0215(11) -0.4813(3) 0.2149(14) 0.028(2) Uani 1 1 d . . . . .
O7 O -0.1801(10) -0.1375(2) -0.4044(12) 0.034(2) Uani 1 1 d . . . . .
N8 N 0.1524(9) -0.4434(3) 0.1771(14) 0.025(2) Uani 1 1 d . . . . .
C9 C -0.2165(16) -0.1805(3) -0.875(2) 0.039(3) Uani 1 1 d . . . . .
H9 H -0.2473 -0.1587 -0.9468 0.047 Uiso 1 1 d . . . . .
C1AA C 0.0902(13) -0.4673(4) 0.2943(16) 0.028(2) Uani 1 1 d . . . . .
H1AA H 0.1245 -0.4730 0.4183 0.033 Uiso 1 1 d . . . . .
C11 C -0.1924(12) -0.1371(3) -0.5837(16) 0.025(2) Uani 1 1 d . . . . .
N12 N -0.3243(9) -0.5370(3) -0.4686(12) 0.0231(19) Uani 1 1 d . . . . .
O1 O -0.2115(11) -0.1067(2) -0.6796(14) 0.039(2) 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 2.063(10) . ?
Zn1 O16 1.957(7) . ?
Zn1 N1 2.049(9) . ?
Zn1 N0AA 2.320(10) 2_544 ?
Zn1 N12 2.190(9) 2_545 ?
Zn2 N29 1.982(10) . ?
Zn2 O3 2.003(8) . ?
Zn2 O7 1.946(8) 3_445 ?
Zn2 N8 2.007(10) 2_444 ?
N2 C3 1.291(16) . ?
N2 N12 1.404(13) . ?
C3 N29 1.326(16) . ?
F4 C26 1.333(13) . ?
O6 C10 1.250(15) . ?
F7 C17 1.370(14) . ?
C3AA C33 1.384(17) . ?
C3AA C35 1.546(14) . ?
C3AA C42 1.399(17) . ?
C10 O16 1.278(14) . ?
C10 C25 1.513(14) . ?
C2AA C35 1.547(15) . ?
C2AA C37 1.382(18) . ?
C2AA C38 1.360(18) . ?
F12 C26 1.334(16) . ?
F15 C17 1.316(16) . ?
C17 F19 1.335(14) . ?
C17 C35 1.517(18) . ?
C18 C42 1.397(16) . ?
C18 C2 1.371(17) . ?
F21 C26 1.346(15) . ?
C25 C27 1.365(18) . ?
C25 C40 1.364(18) . ?
C26 C35 1.523(18) . ?
C27 C37 1.382(16) . ?
N29 C34 1.351(15) . ?
C33 C9 1.387(17) . ?
C34 N12 1.315(15) . ?
C38 C40 1.390(17) . ?
N1 C5 1.306(16) . ?
N1 N0AA 1.360(13) . ?
C2 C9 1.416(17) . ?
C2 C11 1.516(15) . ?
C5 N8 1.332(15) . ?
N0AA Zn1 2.320(10) 2_545 ?
N0AA C1AA 1.295(16) . ?
O7 Zn2 1.946(8) 3 ?
O7 C11 1.265(15) . ?
N8 Zn2 2.007(9) 2_645 ?
N8 C1AA 1.360(15) . ?
C11 O1 1.237(15) . ?
N12 Zn1 2.190(9) 2_544 ?

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 N0AA 89.6(3) . 2_544 ?
N2 Zn1 N12 88.1(4) . 2_545 ?
O16 Zn1 N2 107.5(4) . . ?
O16 Zn1 N1 100.9(4) . . ?
O16 Zn1 N0AA 91.2(4) . 2_544 ?
O16 Zn1 N12 113.7(3) . 2_545 ?
N1 Zn1 N2 150.7(4) . . ?
N1 Zn1 N0AA 83.0(4) . 2_544 ?
N1 Zn1 N12 86.8(4) . 2_545 ?
N12 Zn1 N0AA 154.5(3) 2_545 2_544 ?
N29 Zn2 O3 94.7(4) . . ?
N29 Zn2 N8 118.8(4) . 2_444 ?
O3 Zn2 N8 104.0(4) . 2_444 ?
O7 Zn2 N29 112.8(4) 3_445 . ?
O7 Zn2 O3 111.3(4) 3_445 . ?
O7 Zn2 N8 113.1(4) 3_445 2_444 ?
C3 N2 Zn1 130.0(8) . . ?
C3 N2 N12 105.2(9) . . ?
N12 N2 Zn1 124.8(7) . . ?
N2 C3 N29 115.6(11) . . ?
C33 C3AA C35 123.4(10) . . ?
C33 C3AA C42 117.6(10) . . ?
C42 C3AA C35 118.9(11) . . ?
O6 C10 O16 124.5(9) . . ?
O6 C10 C25 119.4(10) . . ?
O16 C10 C25 116.2(11) . . ?
C37 C2AA C35 118.8(10) . . ?
C38 C2AA C35 124.2(11) . . ?
C38 C2AA C37 117.0(10) . . ?
C10 O16 Zn1 120.0(7) . . ?
F7 C17 C35 113.7(11) . . ?
F15 C17 F7 104.2(10) . . ?
F15 C17 F19 106.1(12) . . ?
F15 C17 C35 113.9(10) . . ?
F19 C17 F7 104.8(9) . . ?
F19 C17 C35 113.2(10) . . ?
C2 C18 C42 119.1(10) . . ?
C27 C25 C10 120.5(11) . . ?
C27 C25 C40 119.0(10) . . ?
C40 C25 C10 120.5(11) . . ?
F4 C26 F12 106.2(11) . . ?
F4 C26 F21 106.6(10) . . ?
F4 C26 C35 112.7(11) . . ?
F12 C26 F21 107.0(11) . . ?
F12 C26 C35 111.2(10) . . ?
F21 C26 C35 112.6(10) . . ?
C25 C27 C37 119.9(11) . . ?
C3 N29 Zn2 128.9(8) . . ?
C3 N29 C34 100.9(10) . . ?
C34 N29 Zn2 129.9(8) . . ?
C3AA C33 C9 122.3(11) . . ?
N12 C34 N29 114.1(10) . . ?
C2AA C35 C3AA 110.4(9) . . ?
C17 C35 C3AA 113.0(10) . . ?
C17 C35 C2AA 105.4(10) . . ?
C17 C35 C26 108.5(9) . . ?
C26 C35 C3AA 106.8(10) . . ?
C26 C35 C2AA 112.9(10) . . ?
C2AA C37 C27 121.9(11) . . ?
C2AA C38 C40 121.5(12) . . ?
C25 C40 C38 120.5(11) . . ?
C3AA C42 C18 121.8(10) . . ?
C5 N1 Zn1 126.8(8) . . ?
C5 N1 N0AA 107.2(10) . . ?
N0AA N1 Zn1 125.7(7) . . ?
C18 C2 C9 120.7(10) . . ?
C18 C2 C11 120.4(11) . . ?
C9 C2 C11 118.9(10) . . ?
N1 C5 N8 112.1(10) . . ?
N1 N0AA Zn1 121.8(8) . 2_545 ?
C1AA N0AA Zn1 132.5(8) . 2_545 ?
C1AA N0AA N1 105.6(9) . . ?
C11 O7 Zn2 113.3(7) . 3 ?
C5 N8 Zn2 125.0(8) . 2_645 ?
C5 N8 C1AA 102.3(10) . . ?
C1AA N8 Zn2 132.7(8) . 2_645 ?
C33 C9 C2 118.4(11) . . ?
N0AA C1AA N8 112.8(9) . . ?
O7 C11 C2 115.2(10) . . ?
O1 C11 C2 121.1(11) . . ?
O1 C11 O7 123.6(11) . . ?
N2 N12 Zn1 123.1(7) . 2_544 ?
C34 N12 Zn1 131.4(7) . 2_544 ?
C34 N12 N2 104.1(9) . . ?

_olex2_submission_original_sample_id TMPF-91
_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_TMPF-95
_database_code_depnum_ccdc_archive 'CCDC 1429140'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_TMPF-95             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        217 Ang3
RESPONSE: This is a porous Metal-Organic Framework
;
_audit_creation_date             2015-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        TMPF-95
_chemical_formula_moiety         'C72 H38 Co5 F24 N6 O17, 0.48(O)'
_chemical_formula_sum            'C72 H38 Co5 F24 N6 O17.48'
_chemical_formula_weight         2017.37
_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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.8692(5)
_cell_length_b                   24.8713(8)
_cell_length_c                   22.1361(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.621(2)
_cell_angle_gamma                90
_cell_volume                     8183.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7289
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.223
_cell_measurement_theta_min      2.672
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.887
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.4923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1361 before and 0.0884 after correction.
The Ratio of minimum to maximum transmission is 0.6541.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4011
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1282
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62029
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.880
_diffrn_reflns_theta_min         2.673
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.971
_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                8518
_reflns_number_total             13811
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX-II CCD'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         13811
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1413P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2400
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C9 \\sim C2 \\sim C7 \\sim C3: within 1.7A with sigma of 0.005 and sigma for
terminal atoms of 0.005
3. Others
 Sof(C108)=Sof(H108)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C400)=Sof(H400)=1-
 FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=FVAR(1)
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C7)=Sof(H7)=Sof(C9)=Sof(H9)=1-FVAR(2)
 Sof(C110)=Sof(H110)=Sof(C113)=Sof(H113)=Sof(C17)=Sof(H17)=Sof(C19)=Sof(H19)=
 FVAR(2)
4.a Rotating group:
 O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C36(H36), C39(H39), C55(H55), C57(H57), C59(H59), C60(H60),
 C61(H61), C67(H67), C69(H69), C70(H70), C71(H71), C74(H74), C75(H75), C77(H77),
  C83(H83), C85(H85), C86(H86), C87(H87), C89(H89), C93(H93), C97(H97),
 C99(H99), C100(H100), C104(H104), C106(H106), C108(H108), C110(H110),
 C113(H113), C8(H8), C0AA(H0AA), C13(H13), C14(H14), C17(H17), C19(H19), C1(H1),
  C2(H2), C3(H3), C4(H4), C5(H5), C400(H400), C6(H6), C7(H7), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 1.52149(7) 0.38165(5) 0.50160(5) 0.0216(3) Uani 1 1 d . . . . .
Co2 Co 0.67827(7) 0.47268(4) 0.74405(5) 0.0212(3) Uani 1 1 d . . . . .
Co3 Co 1.48454(8) 0.32065(5) 0.35390(5) 0.0238(3) Uani 1 1 d . . . . .
Co4 Co 0.79202(8) 0.21705(4) 0.75046(5) 0.0227(3) Uani 1 1 d . . . . .
Co5 Co 0.68822(7) 0.33181(4) 0.74909(5) 0.0214(3) Uani 1 1 d . . . . .
F2 F 0.4355(3) 0.3341(2) 1.0850(2) 0.0468(13) Uani 1 1 d . . . . .
O1AA O 1.4160(4) 0.6194(2) 0.6424(2) 0.0342(13) Uani 1 1 d . . . . .
O4 O 0.7510(3) 0.2715(2) 0.8133(2) 0.0301(12) Uani 1 1 d . . . . .
O3AA O 0.6134(4) 0.3638(2) 0.8137(2) 0.0315(12) Uani 1 1 d . . . . .
O6 O 1.4038(4) 0.3524(3) 0.4210(3) 0.0470(16) Uani 1 1 d . . . . .
O8 O 0.5985(3) 0.2711(2) 0.7295(2) 0.0307(12) Uani 1 1 d . . . . .
O10 O 1.3846(4) 0.2590(2) 0.3356(2) 0.0347(13) Uani 1 1 d . . . . .
F12 F 0.4660(3) 0.4182(2) 1.0937(2) 0.0467(13) Uani 1 1 d . . . . .
O13 O 1.4184(4) 0.5726(2) 0.5559(3) 0.0407(14) Uani 1 1 d . . . . .
O14 O 1.5625(4) 0.3078(2) 0.5054(2) 0.0372(14) Uani 1 1 d . . . . .
F15 F 0.2381(4) 0.4616(2) 0.9940(3) 0.0592(15) Uani 1 1 d . . . . .
F16 F 0.3545(4) 0.3853(2) 1.1393(2) 0.0594(16) Uani 1 1 d . . . . .
F17 F 0.3305(4) 0.4871(2) 1.0643(3) 0.0524(14) Uani 1 1 d . . . . .
O18 O 1.5536(4) 0.2735(2) 0.4108(3) 0.0384(14) Uani 1 1 d . . . . .
F19 F 1.2676(4) 0.4166(3) 0.8222(3) 0.0683(17) Uani 1 1 d . . . . .
N20 N 1.4125(4) 0.3725(3) 0.2952(3) 0.0291(15) Uani 1 1 d . . . . .
F21 F 0.9401(4) 0.4600(3) 0.4655(4) 0.0716(19) Uani 1 1 d . . . . .
O22 O 1.3921(4) 0.3993(3) 0.5044(3) 0.0431(15) Uani 1 1 d . . . . .
F23 F 1.1850(5) 0.3008(2) 0.7046(3) 0.076(2) Uani 1 1 d . . . . .
N25 N 0.6579(4) 0.5516(2) 0.7316(3) 0.0255(14) Uani 1 1 d . . . . .
C26 C 0.7117(5) 0.5943(3) 0.7432(4) 0.0283(17) Uani 1 1 d . . . . .
H26 H 0.7696 0.5915 0.7600 0.034 Uiso 1 1 calc R . . . .
N27 N 0.8266(4) 0.1405(2) 0.7720(3) 0.0233(13) Uani 1 1 d . . . . .
O28 O 0.6723(4) 0.1936(2) 0.7205(3) 0.0481(17) Uani 1 1 d . . . . .
O29 O 0.8932(4) 0.2436(2) 0.6965(3) 0.0376(14) Uani 1 1 d . . . . .
F30 F 1.1872(4) 0.3527(2) 0.6270(3) 0.0581(15) Uani 1 1 d . . . . .
O31 O 0.7703(4) 0.2921(3) 0.6858(3) 0.0443(15) Uani 1 1 d . . . . .
F33 F 0.2204(4) 0.4362(2) 1.0851(3) 0.0604(16) Uani 1 1 d . . . . .
C35 C 1.3536(5) 0.5317(3) 0.6393(3) 0.0286(18) Uani 1 1 d . . . . .
C36 C 0.4266(5) 0.4499(3) 0.9539(4) 0.0332(19) Uani 1 1 d . . . . .
H36 H 0.4037 0.4815 0.9698 0.040 Uiso 1 1 calc R . . . .
F37 F 0.9390(4) 0.3381(3) 0.3397(3) 0.081(2) Uani 1 1 d . . . . .
C38 C 1.1269(5) 0.4033(3) 0.7351(4) 0.0348(19) Uani 1 1 d . . . . .
C39 C 0.5822(5) 0.5751(3) 0.7081(4) 0.0293(18) Uani 1 1 d . . . . .
H39 H 0.5315 0.5558 0.6955 0.035 Uiso 1 1 calc R . . . .
C40 C 0.6031(5) 0.2225(3) 0.7154(3) 0.0255(17) Uani 1 1 d . . . . .
F41 F 1.3105(4) 0.3254(2) 0.6688(3) 0.0704(19) Uani 1 1 d . . . . .
C42 C 0.4019(5) 0.4010(3) 0.9782(4) 0.0324(19) Uani 1 1 d . . . . .
F43 F 0.8412(4) 0.3172(3) 0.4041(3) 0.091(2) Uani 1 1 d . . . . .
C44 C 0.5212(5) 0.4060(3) 0.8825(4) 0.0273(17) Uani 1 1 d . . . . .
F46 F 0.9693(4) 0.2776(3) 0.4064(3) 0.0699(18) Uani 1 1 d . . . . .
F47 F 1.3723(4) 0.3825(3) 0.7682(3) 0.077(2) Uani 1 1 d . . . . .
C48 C 1.3978(5) 0.5791(3) 0.6112(4) 0.0287(18) Uani 1 1 d . . . . .
C49 C 1.0703(5) 0.3730(3) 0.4408(3) 0.0298(18) Uani 1 1 d . . . . .
C50 C 0.3986(6) 0.3828(4) 1.0871(4) 0.039(2) Uani 1 1 d . . . . .
F51 F 1.2681(4) 0.3322(3) 0.8023(3) 0.0692(18) Uani 1 1 d . . . . .
C52 C 1.2265(6) 0.3925(3) 0.7213(4) 0.036(2) Uani 1 1 d . . . . .
C54 C 0.5847(5) 0.4077(3) 0.8323(3) 0.0279(18) Uani 1 1 d . . . . .
C55 C 0.4845(5) 0.4524(3) 0.9066(4) 0.0338(19) Uani 1 1 d . . . . .
H55 H 0.4994 0.4857 0.8905 0.041 Uiso 1 1 calc R . . . .
C56 C 0.8831(5) 0.3078(3) 0.6146(4) 0.0335(19) Uani 1 1 d . . . . .
C57 C 0.4971(6) 0.3571(3) 0.9077(4) 0.040(2) Uani 1 1 d . . . . .
H57 H 0.5204 0.3254 0.8923 0.047 Uiso 1 1 calc R . . . .
C58 C 1.3566(6) 0.3763(3) 0.4579(4) 0.035(2) Uani 1 1 d . . . . .
C59 C 0.9629(5) 0.2921(3) 0.5906(4) 0.037(2) Uani 1 1 d . . . . .
H59 H 0.9994 0.2674 0.6112 0.044 Uiso 1 1 calc R . . . .
C60 C 1.2044(6) 0.4064(4) 0.4891(4) 0.040(2) Uani 1 1 d . . . . .
H60 H 1.2318 0.4281 0.5185 0.048 Uiso 1 1 calc R . . . .
C61 C 1.1137(5) 0.4030(3) 0.4857(4) 0.0348(19) Uani 1 1 d . . . . .
H61 H 1.0798 0.4211 0.5140 0.042 Uiso 1 1 calc R . . . .
F62 F 0.8402(4) 0.4224(3) 0.4089(3) 0.086(2) Uani 1 1 d . . . . .
C63 C 1.5840(5) 0.2732(4) 0.4656(4) 0.035(2) Uani 1 1 d . . . . .
C64 C 0.8184(5) 0.2699(3) 0.8499(4) 0.0265(17) Uani 1 1 d . . . . .
C66 C 0.2701(5) 0.3490(3) 1.0170(4) 0.036(2) Uani 1 1 d . . . . .
C67 C 1.3115(5) 0.5358(3) 0.6938(4) 0.0319(18) Uani 1 1 d . . . . .
H67 H 1.3109 0.5685 0.7140 0.038 Uiso 1 1 calc R . . . .
C68 C 1.2578(5) 0.3779(3) 0.4491(3) 0.0300(18) Uani 1 1 d . . . . .
C69 C 1.3159(5) 0.4373(3) 0.6376(4) 0.0330(19) Uani 1 1 d . . . . .
H69 H 1.3199 0.4041 0.6187 0.040 Uiso 1 1 calc R . . . .
C70 C 0.8320(6) 0.3460(4) 0.5838(4) 0.043(2) Uani 1 1 d . . . . .
H70 H 0.7780 0.3572 0.5999 0.051 Uiso 1 1 calc R . . . .
C71 C 0.9895(6) 0.3126(3) 0.5363(4) 0.040(2) Uani 1 1 d . . . . .
H71 H 1.0434 0.3009 0.5204 0.048 Uiso 1 1 calc R . . . .
C72 C 0.9381(5) 0.3502(3) 0.5043(4) 0.0335(19) Uani 1 1 d . . . . .
C74 C 0.2332(7) 0.3475(4) 0.9593(4) 0.050(3) Uani 1 1 d . . . . .
H74 H 0.2499 0.3730 0.9311 0.060 Uiso 1 1 calc R . . . .
C75 C 0.1816(6) 0.2726(4) 1.0429(4) 0.039(2) Uani 1 1 d . . . . .
H75 H 0.1647 0.2474 1.0715 0.047 Uiso 1 1 calc R . . . .
C76 C 0.5201(5) 0.1978(3) 0.6887(4) 0.0301(18) Uani 1 1 d . . . . .
C77 C 1.0785(6) 0.4412(4) 0.7016(4) 0.045(2) Uani 1 1 d . . . . .
H77 H 1.1078 0.4620 0.6733 0.054 Uiso 1 1 calc R . . . .
C78 C 1.2720(5) 0.4414(3) 0.6899(4) 0.0316(18) Uani 1 1 d . . . . .
C79 C 0.3391(5) 0.3948(3) 1.0319(3) 0.0304(18) Uani 1 1 d . . . . .
C80 C 1.2841(6) 0.3810(4) 0.7792(5) 0.049(3) Uani 1 1 d . . . . .
C81 C 0.9664(6) 0.3676(4) 0.4410(4) 0.044(2) Uani 1 1 d . . . . .
C82 C 1.2271(7) 0.3427(4) 0.6799(5) 0.054(3) Uani 1 1 d . . . . .
C83 C 1.1225(6) 0.3471(3) 0.3984(4) 0.036(2) Uani 1 1 d . . . . .
H83 H 1.0952 0.3279 0.3668 0.044 Uiso 1 1 calc R . . . .
C84 C 0.2816(6) 0.4457(4) 1.0434(4) 0.045(2) Uani 1 1 d . . . . .
C85 C 1.2152(5) 0.3500(3) 0.4036(4) 0.035(2) Uani 1 1 d . . . . .
H85 H 1.2496 0.3324 0.3752 0.043 Uiso 1 1 calc R . . . .
C86 C 0.1709(7) 0.3078(4) 0.9430(4) 0.048(2) Uani 1 1 d . . . . .
H86 H 0.1465 0.3068 0.9039 0.057 Uiso 1 1 calc R . . . .
C87 C 0.9874(6) 0.4487(4) 0.7096(5) 0.048(3) Uani 1 1 d . . . . .
H87 H 0.9564 0.4756 0.6886 0.058 Uiso 1 1 calc R . . . .
C88 C 0.3129(6) 0.2034(3) 0.4091(4) 0.0331(19) Uani 1 1 d . . . . .
C89 C 0.4395(6) 0.3548(3) 0.9548(4) 0.040(2) Uani 1 1 d . . . . .
H89 H 0.4255 0.3216 0.9714 0.048 Uiso 1 1 calc R . . . .
F90 F 0.3460(9) 0.0565(3) 0.5642(5) 0.142(5) Uani 1 1 d . . . . .
C91 C 0.3669(7) 0.1576(4) 0.6299(4) 0.052(3) Uani 1 1 d . . . . .
C92 C 1.6454(6) 0.2297(3) 0.4847(4) 0.0330(19) Uani 1 1 d . . . . .
C93 C 1.3553(5) 0.4820(3) 0.6113(4) 0.0330(19) Uani 1 1 d . . . . .
H93 H 1.3833 0.4784 0.5745 0.040 Uiso 1 1 calc R . . . .
C94 C 0.9278(6) 0.4228(5) 0.4217(5) 0.058(3) Uani 1 1 d . . . . .
C95 C 0.2824(7) 0.1398(4) 0.5912(5) 0.059(3) Uani 1 1 d . . . . .
C96 C 0.9295(7) 0.3248(6) 0.3967(5) 0.063(3) Uani 1 1 d . . . . .
C97 C 0.2431(6) 0.3123(4) 1.0585(4) 0.039(2) Uani 1 1 d . . . . .
H97 H 0.2663 0.3140 1.0979 0.046 Uiso 1 1 calc R . . . .
C98 C 0.9425(5) 0.4154(3) 0.7495(4) 0.038(2) Uani 1 1 d . . . . .
C99 C 0.9899(6) 0.3760(4) 0.7811(5) 0.054(3) Uani 1 1 d . . . . .
H99 H 0.9597 0.3525 0.8061 0.065 Uiso 1 1 calc R . . . .
C100 C 0.8588(6) 0.3678(4) 0.5306(4) 0.048(2) Uani 1 1 d . . . . .
H100 H 0.8241 0.3944 0.5117 0.057 Uiso 1 1 calc R . . . .
F101 F 0.2017(8) 0.0639(3) 0.5602(6) 0.184(6) Uani 1 1 d . . . . .
F102 F 0.1911(5) 0.2141(6) 0.6135(4) 0.130(4) Uani 1 1 d . . . . .
C104 C 1.2701(6) 0.4915(4) 0.7184(4) 0.039(2) Uani 1 1 d . . . . .
H104 H 1.2405 0.4952 0.7546 0.047 Uiso 1 1 calc R . . . .
F105 F 0.2721(7) 0.0597(5) 0.6454(5) 0.163(5) Uani 1 1 d . . . . .
C106 C 1.0801(6) 0.3713(4) 0.7756(4) 0.050(3) Uani 1 1 d . . . . .
H106 H 1.1115 0.3464 0.7994 0.060 Uiso 1 1 calc R . . . .
C107 C 0.2948(6) 0.1604(4) 0.5252(4) 0.044(2) Uani 1 1 d . . . . .
C108 C 0.3802(12) 0.1677(8) 0.4988(8) 0.061(6) Uani 0.595(15) 1 d . . P A 1
H108 H 0.4314 0.1567 0.5206 0.073 Uiso 0.595(15) 1 calc R . P A 1
C109 C 0.2000(9) 0.1563(9) 0.6152(7) 0.103(6) Uani 1 1 d . . . . .
C110 C 0.4540(9) 0.2304(6) 0.6648(7) 0.040(4) Uani 0.617(16) 1 d . . P B 1
H110 H 0.4559 0.2674 0.6706 0.048 Uiso 0.617(16) 1 calc R . P B 1
C113 C 0.3849(11) 0.2071(6) 0.6322(8) 0.051(5) Uani 0.617(16) 1 d . . P B 1
H113 H 0.3477 0.2299 0.6096 0.061 Uiso 0.617(16) 1 calc R . P B 1
F114 F 0.1892(9) 0.1499(6) 0.6752(5) 0.201(7) Uani 1 1 d . . . . .
C117 C 0.2705(11) 0.0831(6) 0.5912(9) 0.105(6) Uani 1 1 d . . . . .
F142 F 0.1249(6) 0.1438(8) 0.5884(7) 0.268(10) Uani 1 1 d . . . . .
O1 O 1.5467(4) 0.2841(2) 0.2798(3) 0.0405(14) Uani 1 1 d . . . . .
H1A H 1.5065 0.2705 0.2564 0.061 Uiso 1 1 d GR . . . .
H1B H 1.5819 0.2594 0.2926 0.061 Uiso 1 1 d GR . . . .
O2 O 0.7989(4) 0.3799(3) 0.7688(3) 0.0462(16) Uani 1 1 d . . . . .
N28 N 0.6281(4) 0.3774(2) 0.6773(3) 0.0265(14) Uani 1 1 d . . . . .
O0AA O 0.6053(4) 0.4536(2) 0.8114(2) 0.0363(14) Uani 1 1 d . . . . .
O5 O 0.8084(4) 0.4663(3) 0.7453(3) 0.0471(16) Uani 1 1 d . . . . .
N6 N 1.5708(4) 0.3984(2) 0.5870(3) 0.0262(14) Uani 1 1 d . . . . .
F7 F 0.9675(4) 0.4416(3) 0.3737(3) 0.088(2) Uani 1 1 d . . . . .
C8 C 0.5964(5) 0.4429(3) 0.6168(3) 0.0311(18) Uani 1 1 d . . . . .
H8 H 0.5908 0.4775 0.6011 0.037 Uiso 1 1 calc R . . . .
C0AA C 0.5908(5) 0.3589(3) 0.6269(3) 0.0244(16) Uani 1 1 d . . . . .
H0AA H 0.5795 0.3226 0.6195 0.029 Uiso 1 1 calc R . . . .
N10 N 0.6304(4) 0.4320(2) 0.6711(3) 0.0283(15) Uani 1 1 d . . . . .
C1AA C 0.8428(5) 0.4202(3) 0.7548(4) 0.035(2) Uani 1 1 d . . . . .
C12 C 0.8486(5) 0.2803(3) 0.6699(3) 0.0296(18) Uani 1 1 d . . . . .
C13 C 0.3913(12) 0.1914(7) 0.4397(7) 0.050(5) Uani 0.595(15) 1 d . . P A 1
H13 H 0.4475 0.1980 0.4238 0.060 Uiso 0.595(15) 1 calc R . P A 1
C14 C 0.2264(12) 0.1921(9) 0.4309(7) 0.047(5) Uani 0.595(15) 1 d . . P A 1
H14 H 0.1753 0.1988 0.4069 0.056 Uiso 0.595(15) 1 calc R . P A 1
C17 C 0.4361(15) 0.1221(8) 0.6511(10) 0.074(7) Uani 0.617(16) 1 d . . P B 1
H17 H 0.4314 0.0853 0.6442 0.088 Uiso 0.617(16) 1 calc R . P B 1
C19 C 0.5097(11) 0.1428(6) 0.6820(9) 0.050(5) Uani 0.617(16) 1 d . . P B 1
H19 H 0.5529 0.1196 0.6986 0.060 Uiso 0.617(16) 1 calc R . P B 1
C1 C 0.2588(13) 0.1373(10) 0.4761(9) 0.028(5) Uani 0.405(15) 1 d . . P A 2
H1 H 0.2283 0.1049 0.4801 0.034 Uiso 0.405(15) 1 calc R . P A 2
C2 C 0.3580(16) 0.1974(8) 0.6787(10) 0.033(5) Uani 0.383(16) 1 d . U P B 2
H2 H 0.3018 0.2092 0.6905 0.040 Uiso 0.383(16) 1 calc R . P B 2
C3 C 0.5247(14) 0.1587(8) 0.6432(11) 0.030(4) Uani 0.383(16) 1 d . U P B 2
H3 H 0.5800 0.1452 0.6317 0.036 Uiso 0.383(16) 1 calc R . P B 2
C4 C 0.2653(15) 0.1600(11) 0.4191(10) 0.039(6) Uani 0.405(15) 1 d . . P A 2
H4 H 0.2347 0.1438 0.3866 0.046 Uiso 0.405(15) 1 calc R . P A 2
C5 C 0.3453(14) 0.2099(9) 0.5185(9) 0.033(6) Uani 0.405(15) 1 d . . P A 2
H5 H 0.3712 0.2277 0.5517 0.040 Uiso 0.405(15) 1 calc R . P A 2
C400 C 0.2184(12) 0.1710(8) 0.4883(7) 0.050(5) Uani 0.595(15) 1 d . . P A 1
H400 H 0.1616 0.1636 0.5026 0.060 Uiso 0.595(15) 1 calc R . P A 1
C6 C 0.3529(15) 0.2297(9) 0.4589(9) 0.038(6) Uani 0.405(15) 1 d . . P A 2
H6 H 0.3855 0.2610 0.4526 0.046 Uiso 0.405(15) 1 calc R . P A 2
C7 C 0.4369(15) 0.2170(8) 0.7066(11) 0.032(5) Uani 0.383(16) 1 d . U P B 2
H7 H 0.4338 0.2427 0.7370 0.038 Uiso 0.383(16) 1 calc R . P B 2
C9 C 0.4443(14) 0.1402(9) 0.6151(11) 0.029(4) Uani 0.383(16) 1 d . U P B 2
H9 H 0.4475 0.1145 0.5847 0.034 Uiso 0.383(16) 1 calc R . P B 2
O11 O 1.7119(18) 0.3074(11) 0.2925(14) 0.153(16) Uani 0.48(3) 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
Co1 O13 1.944(5) 3_866 ?
Co1 O14 1.936(5) . ?
Co1 O22 1.976(5) . ?
Co1 N6 2.051(6) . ?
Co2 N25 2.004(6) . ?
Co2 O0AA 1.928(5) . ?
Co2 O5 1.941(6) . ?
Co2 N10 2.019(6) . ?
Co3 O1AA 2.100(5) 3_866 ?
Co3 O6 2.090(5) . ?
Co3 O10 2.165(5) . ?
Co3 O18 1.986(6) . ?
Co3 N20 2.103(6) . ?
Co3 O1 2.111(5) . ?
Co4 O4 2.047(5) . ?
Co4 O10 2.379(5) 4_566 ?
Co4 N27 2.027(6) . ?
Co4 O28 1.971(6) . ?
Co4 O29 2.057(5) . ?
Co4 O31 2.368(6) . ?
Co5 O4 2.250(5) . ?
Co5 O3AA 2.001(5) . ?
Co5 O8 2.053(5) . ?
Co5 O31 2.127(6) . ?
Co5 O2 2.071(6) . ?
Co5 N28 2.129(6) . ?
F2 C50 1.330(10) . ?
O1AA Co3 2.100(5) 3_866 ?
O1AA C48 1.243(9) . ?
O4 C64 1.272(9) . ?
O3AA C54 1.248(9) . ?
O6 C58 1.244(9) . ?
O8 C40 1.251(9) . ?
O10 Co4 2.379(5) 4_665 ?
O10 C64 1.266(9) 4_665 ?
F12 C50 1.339(9) . ?
O13 Co1 1.944(5) 3_866 ?
O13 C48 1.281(9) . ?
O14 C63 1.278(10) . ?
F15 C84 1.315(11) . ?
F16 C50 1.346(10) . ?
F17 C84 1.337(10) . ?
O18 C63 1.284(10) . ?
F19 C80 1.329(12) . ?
N20 N27 1.400(8) 4_665 ?
N20 C39 1.307(10) 3_766 ?
F21 C94 1.349(14) . ?
O22 C58 1.278(10) . ?
F23 C82 1.340(11) . ?
N25 C26 1.350(9) . ?
N25 C39 1.359(9) . ?
C26 H26 0.9300 . ?
C26 N27 1.321(9) 2_656 ?
N27 N20 1.400(8) 4_566 ?
N27 C26 1.321(9) 2_646 ?
O28 C40 1.258(9) . ?
O29 C12 1.263(9) . ?
F30 C82 1.322(12) . ?
O31 C12 1.260(9) . ?
F33 C84 1.335(10) . ?
C35 C48 1.495(11) . ?
C35 C67 1.377(11) . ?
C35 C93 1.384(11) . ?
C36 H36 0.9300 . ?
C36 C42 1.383(11) . ?
C36 C55 1.376(11) . ?
F37 C96 1.316(12) . ?
C38 C52 1.544(11) . ?
C38 C77 1.388(12) . ?
C38 C106 1.399(12) . ?
C39 N20 1.307(10) 3_766 ?
C39 H39 0.9300 . ?
C40 C76 1.486(10) . ?
F41 C82 1.341(11) . ?
C42 C79 1.539(10) . ?
C42 C89 1.386(11) . ?
F43 C96 1.341(11) . ?
C44 C54 1.480(10) . ?
C44 C55 1.390(11) . ?
C44 C57 1.387(11) . ?
F46 C96 1.330(14) . ?
F47 C80 1.340(10) . ?
C49 C61 1.389(12) . ?
C49 C81 1.550(11) . ?
C49 C83 1.393(11) . ?
C50 C79 1.518(12) . ?
F51 C80 1.341(11) . ?
C52 C78 1.564(11) . ?
C52 C80 1.550(12) . ?
C52 C82 1.540(14) . ?
C54 O0AA 1.272(9) . ?
C55 H55 0.9300 . ?
C56 C59 1.371(11) . ?
C56 C70 1.384(11) . ?
C56 C12 1.505(11) . ?
C57 H57 0.9300 . ?
C57 C89 1.369(11) . ?
C58 C68 1.478(11) . ?
C59 H59 0.9300 . ?
C59 C71 1.375(12) . ?
C60 H60 0.9300 . ?
C60 C61 1.351(11) . ?
C60 C68 1.398(11) . ?
C61 H61 0.9300 . ?
F62 C94 1.325(11) . ?
C63 C92 1.470(11) . ?
C64 O10 1.266(9) 4_566 ?
C64 C88 1.474(11) 4_666 ?
C66 C74 1.377(12) . ?
C66 C79 1.561(10) . ?
C66 C97 1.363(11) . ?
C67 H67 0.9300 . ?
C67 C104 1.380(12) . ?
C68 C85 1.367(12) . ?
C69 H69 0.9300 . ?
C69 C78 1.351(11) . ?
C69 C93 1.390(11) . ?
C70 H70 0.9300 . ?
C70 C100 1.367(12) . ?
C71 H71 0.9300 . ?
C71 C72 1.390(12) . ?
C72 C81 1.536(12) . ?
C72 C100 1.400(12) . ?
C74 H74 0.9300 . ?
C74 C86 1.394(12) . ?
C75 H75 0.9300 . ?
C75 C92 1.382(12) 4_466 ?
C75 C97 1.383(11) . ?
C76 C110 1.369(16) . ?
C76 C19 1.386(17) . ?
C76 C3 1.40(2) . ?
C76 C7 1.39(2) . ?
C77 H77 0.9300 . ?
C77 C87 1.384(12) . ?
C78 C104 1.397(12) . ?
C79 C84 1.553(13) . ?
C81 C94 1.544(14) . ?
C81 C96 1.537(15) . ?
C83 H83 0.9300 . ?
C83 C85 1.381(11) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C86 C92 1.374(11) 4_466 ?
C87 H87 0.9300 . ?
C87 C98 1.394(12) . ?
C88 C64 1.474(11) 4_565 ?
C88 C13 1.364(17) . ?
C88 C14 1.415(18) . ?
C88 C4 1.31(3) . ?
C88 C6 1.40(2) . ?
C89 H89 0.9300 . ?
F90 C117 1.45(2) . ?
C91 C95 1.565(13) . ?
C91 C113 1.261(17) . ?
C91 C17 1.42(2) . ?
C91 C2 1.47(2) . ?
C91 C9 1.28(2) . ?
C92 C75 1.382(12) 4_765 ?
C92 C86 1.374(11) 4_765 ?
C93 H93 0.9300 . ?
C94 F7 1.317(11) . ?
C95 C107 1.565(13) . ?
C95 C109 1.409(19) . ?
C95 C117 1.422(17) . ?
C97 H97 0.9300 . ?
C98 C99 1.385(13) . ?
C98 C1AA 1.495(11) . ?
C99 H99 0.9300 . ?
C99 C106 1.354(12) . ?
C100 H100 0.9300 . ?
F101 C117 1.306(14) . ?
F102 C109 1.44(2) . ?
C104 H104 0.9300 . ?
F105 C117 1.332(17) . ?
C106 H106 0.9300 . ?
C107 C108 1.42(2) . ?
C107 C1 1.33(2) . ?
C107 C5 1.45(2) . ?
C107 C400 1.405(18) . ?
C108 H108 0.9300 . ?
C108 C13 1.45(2) . ?
C109 F114 1.353(17) . ?
C109 F142 1.287(14) . ?
C110 H110 0.9300 . ?
C110 C113 1.367(19) . ?
C113 H113 0.9300 . ?
O1 H1A 0.8503 . ?
O1 H1B 0.8504 . ?
O2 C1AA 1.239(10) . ?
N28 C0AA 1.315(9) . ?
N28 N10 1.366(8) . ?
O5 C1AA 1.272(10) . ?
N6 C8 1.338(9) 1_655 ?
N6 C0AA 1.348(9) 1_655 ?
C8 N6 1.338(9) 1_455 ?
C8 H8 0.9300 . ?
C8 N10 1.319(10) . ?
C0AA N6 1.348(9) 1_455 ?
C0AA H0AA 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C400 1.38(2) . ?
C17 H17 0.9300 . ?
C17 C19 1.37(2) . ?
C19 H19 0.9300 . ?
C1 H1 0.9300 . ?
C1 C4 1.39(3) . ?
C2 H2 0.9300 . ?
C2 C7 1.40(3) . ?
C3 H3 0.9300 . ?
C3 C9 1.41(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.42(3) . ?
C400 H400 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?

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
O13 Co1 O22 110.9(3) 3_866 . ?
O13 Co1 N6 109.0(2) 3_866 . ?
O14 Co1 O13 115.7(3) . 3_866 ?
O14 Co1 O22 121.0(3) . . ?
O14 Co1 N6 92.8(2) . . ?
O22 Co1 N6 104.4(2) . . ?
N25 Co2 N10 109.4(2) . . ?
O0AA Co2 N25 105.1(2) . . ?
O0AA Co2 O5 123.5(3) . . ?
O0AA Co2 N10 107.6(2) . . ?
O5 Co2 N25 103.2(3) . . ?
O5 Co2 N10 107.4(3) . . ?
O1AA Co3 O10 171.4(2) 3_866 . ?
O1AA Co3 N20 86.2(2) 3_866 . ?
O1AA Co3 O1 90.7(2) 3_866 . ?
O6 Co3 O1AA 97.1(2) . 3_866 ?
O6 Co3 O10 89.7(2) . . ?
O6 Co3 N20 85.1(3) . . ?
O6 Co3 O1 170.9(3) . . ?
O18 Co3 O1AA 92.5(2) . 3_866 ?
O18 Co3 O6 94.0(2) . . ?
O18 Co3 O10 92.3(2) . . ?
O18 Co3 N20 178.4(2) . . ?
O18 Co3 O1 90.5(2) . . ?
N20 Co3 O10 89.1(2) . . ?
N20 Co3 O1 90.6(2) . . ?
O1 Co3 O10 82.1(2) . . ?
O4 Co4 O10 58.18(19) . 4_566 ?
O4 Co4 O29 114.7(2) . . ?
O4 Co4 O31 81.4(2) . . ?
N27 Co4 O4 122.7(2) . . ?
N27 Co4 O10 84.9(2) . 4_566 ?
N27 Co4 O29 104.7(2) . . ?
N27 Co4 O31 155.8(2) . . ?
O28 Co4 O4 98.1(2) . . ?
O28 Co4 O10 147.0(3) . 4_566 ?
O28 Co4 N27 91.2(2) . . ?
O28 Co4 O29 124.6(3) . . ?
O28 Co4 O31 85.6(2) . . ?
O29 Co4 O10 87.9(2) . 4_566 ?
O29 Co4 O31 59.0(2) . . ?
O31 Co4 O10 110.3(2) . 4_566 ?
O3AA Co5 O4 92.4(2) . . ?
O3AA Co5 O8 94.1(2) . . ?
O3AA Co5 O31 174.9(2) . . ?
O3AA Co5 O2 94.2(2) . . ?
O3AA Co5 N28 95.3(2) . . ?
O8 Co5 O4 84.2(2) . . ?
O8 Co5 O31 84.3(2) . . ?
O8 Co5 O2 167.8(2) . . ?
O8 Co5 N28 88.7(2) . . ?
O31 Co5 O4 82.6(2) . . ?
O31 Co5 N28 89.5(2) . . ?
O2 Co5 O4 86.5(2) . . ?
O2 Co5 O31 86.6(3) . . ?
O2 Co5 N28 99.5(2) . . ?
N28 Co5 O4 169.8(2) . . ?
C48 O1AA Co3 137.3(5) . 3_866 ?
Co4 O4 Co5 98.0(2) . . ?
C64 O4 Co4 99.6(5) . . ?
C64 O4 Co5 136.9(5) . . ?
C54 O3AA Co5 141.9(5) . . ?
C58 O6 Co3 173.4(6) . . ?
C40 O8 Co5 136.3(5) . . ?
Co3 O10 Co4 110.5(2) . 4_665 ?
C64 O10 Co3 152.8(5) 4_665 . ?
C64 O10 Co4 84.4(4) 4_665 4_665 ?
C48 O13 Co1 132.7(5) . 3_866 ?
C63 O14 Co1 134.0(5) . . ?
C63 O18 Co3 139.9(6) . . ?
N27 N20 Co3 121.9(4) 4_665 . ?
C39 N20 Co3 128.0(5) 3_766 . ?
C39 N20 N27 105.4(6) 3_766 4_665 ?
C58 O22 Co1 104.8(5) . . ?
C26 N25 Co2 131.1(5) . . ?
C26 N25 C39 102.4(6) . . ?
C39 N25 Co2 126.5(5) . . ?
N25 C26 H26 123.7 . . ?
N27 C26 N25 112.7(7) 2_656 . ?
N27 C26 H26 123.7 2_656 . ?
N20 N27 Co4 121.7(4) 4_566 . ?
C26 N27 Co4 130.7(5) 2_646 . ?
C26 N27 N20 106.0(6) 2_646 4_566 ?
C40 O28 Co4 126.1(5) . . ?
C12 O29 Co4 96.8(5) . . ?
Co5 O31 Co4 92.2(2) . . ?
C12 O31 Co4 82.8(5) . . ?
C12 O31 Co5 147.5(6) . . ?
C67 C35 C48 121.5(7) . . ?
C67 C35 C93 118.2(7) . . ?
C93 C35 C48 120.3(7) . . ?
C42 C36 H36 119.5 . . ?
C55 C36 H36 119.5 . . ?
C55 C36 C42 120.9(8) . . ?
C77 C38 C52 119.9(7) . . ?
C77 C38 C106 117.9(8) . . ?
C106 C38 C52 121.7(7) . . ?
N20 C39 N25 113.5(6) 3_766 . ?
N20 C39 H39 123.2 3_766 . ?
N25 C39 H39 123.2 . . ?
O8 C40 O28 125.6(7) . . ?
O8 C40 C76 116.6(7) . . ?
O28 C40 C76 117.8(7) . . ?
C36 C42 C79 124.2(7) . . ?
C36 C42 C89 118.0(7) . . ?
C89 C42 C79 117.7(7) . . ?
C55 C44 C54 122.0(7) . . ?
C57 C44 C54 120.3(7) . . ?
C57 C44 C55 117.7(7) . . ?
O1AA C48 O13 125.5(7) . . ?
O1AA C48 C35 119.7(7) . . ?
O13 C48 C35 114.7(7) . . ?
C61 C49 C81 119.2(7) . . ?
C61 C49 C83 118.3(7) . . ?
C83 C49 C81 122.5(8) . . ?
F2 C50 F12 107.1(7) . . ?
F2 C50 F16 106.5(7) . . ?
F2 C50 C79 112.4(7) . . ?
F12 C50 F16 104.9(7) . . ?
F12 C50 C79 112.0(7) . . ?
F16 C50 C79 113.3(7) . . ?
C38 C52 C78 112.4(7) . . ?
C38 C52 C80 112.3(7) . . ?
C80 C52 C78 106.0(7) . . ?
C82 C52 C38 106.3(7) . . ?
C82 C52 C78 110.7(7) . . ?
C82 C52 C80 109.3(8) . . ?
O3AA C54 C44 117.0(7) . . ?
O3AA C54 O0AA 125.3(7) . . ?
O0AA C54 C44 117.7(7) . . ?
C36 C55 C44 121.0(7) . . ?
C36 C55 H55 119.5 . . ?
C44 C55 H55 119.5 . . ?
C59 C56 C70 118.3(8) . . ?
C59 C56 C12 120.3(7) . . ?
C70 C56 C12 121.1(7) . . ?
C44 C57 H57 119.4 . . ?
C89 C57 C44 121.1(8) . . ?
C89 C57 H57 119.4 . . ?
O6 C58 O22 121.0(8) . . ?
O6 C58 C68 120.3(8) . . ?
O22 C58 C68 118.6(7) . . ?
C56 C59 H59 119.8 . . ?
C56 C59 C71 120.5(8) . . ?
C71 C59 H59 119.8 . . ?
C61 C60 H60 119.4 . . ?
C61 C60 C68 121.1(8) . . ?
C68 C60 H60 119.4 . . ?
C49 C61 H61 119.4 . . ?
C60 C61 C49 121.1(8) . . ?
C60 C61 H61 119.4 . . ?
O14 C63 O18 124.0(8) . . ?
O14 C63 C92 117.6(7) . . ?
O18 C63 C92 118.4(7) . . ?
O4 C64 C88 119.3(7) . 4_666 ?
O10 C64 O4 117.6(7) 4_566 . ?
O10 C64 C88 122.7(7) 4_566 4_666 ?
C74 C66 C79 117.2(7) . . ?
C97 C66 C74 119.3(8) . . ?
C97 C66 C79 123.5(8) . . ?
C35 C67 H67 119.8 . . ?
C35 C67 C104 120.4(8) . . ?
C104 C67 H67 119.8 . . ?
C60 C68 C58 120.8(7) . . ?
C85 C68 C58 121.4(7) . . ?
C85 C68 C60 117.8(7) . . ?
C78 C69 H69 119.4 . . ?
C78 C69 C93 121.2(8) . . ?
C93 C69 H69 119.4 . . ?
C56 C70 H70 119.1 . . ?
C100 C70 C56 121.8(8) . . ?
C100 C70 H70 119.1 . . ?
C59 C71 H71 119.1 . . ?
C59 C71 C72 121.9(8) . . ?
C72 C71 H71 119.1 . . ?
C71 C72 C81 119.5(7) . . ?
C71 C72 C100 117.1(8) . . ?
C100 C72 C81 123.2(8) . . ?
C66 C74 H74 119.9 . . ?
C66 C74 C86 120.3(8) . . ?
C86 C74 H74 119.9 . . ?
C92 C75 H75 120.0 4_466 . ?
C92 C75 C97 120.0(7) 4_466 . ?
C97 C75 H75 120.0 . . ?
C110 C76 C40 119.3(9) . . ?
C110 C76 C19 117.8(11) . . ?
C19 C76 C40 122.7(9) . . ?
C3 C76 C40 121.0(11) . . ?
C7 C76 C40 118.7(11) . . ?
C7 C76 C3 120.1(13) . . ?
C38 C77 H77 119.4 . . ?
C87 C77 C38 121.2(8) . . ?
C87 C77 H77 119.4 . . ?
C69 C78 C52 123.2(7) . . ?
C69 C78 C104 118.1(7) . . ?
C104 C78 C52 118.7(7) . . ?
C42 C79 C66 108.7(6) . . ?
C42 C79 C84 113.1(7) . . ?
C50 C79 C42 106.9(7) . . ?
C50 C79 C66 113.0(7) . . ?
C50 C79 C84 109.8(7) . . ?
C84 C79 C66 105.5(7) . . ?
F19 C80 F47 108.3(9) . . ?
F19 C80 F51 107.0(8) . . ?
F19 C80 C52 111.1(8) . . ?
F47 C80 F51 106.3(8) . . ?
F47 C80 C52 111.4(8) . . ?
F51 C80 C52 112.5(8) . . ?
C72 C81 C49 109.0(7) . . ?
C72 C81 C94 113.1(8) . . ?
C72 C81 C96 106.6(8) . . ?
C94 C81 C49 106.6(7) . . ?
C96 C81 C49 113.4(8) . . ?
C96 C81 C94 108.4(9) . . ?
F23 C82 F41 105.7(8) . . ?
F23 C82 C52 111.9(8) . . ?
F30 C82 F23 107.8(9) . . ?
F30 C82 F41 107.0(8) . . ?
F30 C82 C52 111.3(8) . . ?
F41 C82 C52 112.8(9) . . ?
C49 C83 H83 120.2 . . ?
C85 C83 C49 119.7(8) . . ?
C85 C83 H83 120.2 . . ?
F15 C84 F17 107.7(8) . . ?
F15 C84 F33 107.4(8) . . ?
F15 C84 C79 111.7(7) . . ?
F17 C84 C79 112.9(7) . . ?
F33 C84 F17 105.7(7) . . ?
F33 C84 C79 111.0(7) . . ?
C68 C85 C83 121.8(7) . . ?
C68 C85 H85 119.1 . . ?
C83 C85 H85 119.1 . . ?
C74 C86 H86 120.0 . . ?
C92 C86 C74 120.1(8) 4_466 . ?
C92 C86 H86 120.0 4_466 . ?
C77 C87 H87 120.4 . . ?
C77 C87 C98 119.3(8) . . ?
C98 C87 H87 120.4 . . ?
C13 C88 C64 118.1(10) . 4_565 ?
C13 C88 C14 124.0(12) . . ?
C14 C88 C64 117.8(9) . 4_565 ?
C4 C88 C64 124.3(11) . 4_565 ?
C4 C88 C6 118.1(14) . . ?
C6 C88 C64 117.2(10) . 4_565 ?
C42 C89 H89 119.4 . . ?
C57 C89 C42 121.2(8) . . ?
C57 C89 H89 119.4 . . ?
C113 C91 C95 117.6(11) . . ?
C113 C91 C17 116.1(12) . . ?
C17 C91 C95 124.6(11) . . ?
C2 C91 C95 120.2(13) . . ?
C9 C91 C95 118.5(14) . . ?
C9 C91 C2 121.0(16) . . ?
C75 C92 C63 121.4(7) 4_765 . ?
C86 C92 C63 119.2(8) 4_765 . ?
C86 C92 C75 119.3(7) 4_765 4_765 ?
C35 C93 C69 120.9(7) . . ?
C35 C93 H93 119.6 . . ?
C69 C93 H93 119.6 . . ?
F21 C94 C81 111.7(8) . . ?
F62 C94 F21 105.7(9) . . ?
F62 C94 C81 114.2(9) . . ?
F7 C94 F21 106.4(10) . . ?
F7 C94 F62 106.9(8) . . ?
F7 C94 C81 111.5(9) . . ?
C107 C95 C91 107.8(8) . . ?
C109 C95 C91 113.9(10) . . ?
C109 C95 C107 112.6(11) . . ?
C109 C95 C117 100.3(13) . . ?
C117 C95 C91 112.2(10) . . ?
C117 C95 C107 110.1(11) . . ?
F37 C96 F43 106.6(9) . . ?
F37 C96 F46 108.5(10) . . ?
F37 C96 C81 113.1(9) . . ?
F43 C96 C81 110.7(10) . . ?
F46 C96 F43 106.7(9) . . ?
F46 C96 C81 111.0(8) . . ?
C66 C97 C75 121.0(8) . . ?
C66 C97 H97 119.5 . . ?
C75 C97 H97 119.5 . . ?
C87 C98 C1AA 119.7(8) . . ?
C99 C98 C87 119.6(8) . . ?
C99 C98 C1AA 120.6(8) . . ?
C98 C99 H99 119.8 . . ?
C106 C99 C98 120.5(8) . . ?
C106 C99 H99 119.8 . . ?
C70 C100 C72 120.3(8) . . ?
C70 C100 H100 119.9 . . ?
C72 C100 H100 119.9 . . ?
C67 C104 C78 121.2(8) . . ?
C67 C104 H104 119.4 . . ?
C78 C104 H104 119.4 . . ?
C38 C106 H106 119.3 . . ?
C99 C106 C38 121.3(9) . . ?
C99 C106 H106 119.3 . . ?
C108 C107 C95 123.7(10) . . ?
C1 C107 C95 124.5(12) . . ?
C1 C107 C5 118.9(14) . . ?
C5 C107 C95 116.6(11) . . ?
C400 C107 C95 119.3(11) . . ?
C400 C107 C108 117.0(11) . . ?
C107 C108 H108 118.4 . . ?
C107 C108 C13 123.1(14) . . ?
C13 C108 H108 118.4 . . ?
C95 C109 F102 111.1(11) . . ?
F114 C109 C95 117.7(15) . . ?
F114 C109 F102 97.3(14) . . ?
F142 C109 C95 120.5(14) . . ?
F142 C109 F102 98.7(17) . . ?
F142 C109 F114 107.4(13) . . ?
C76 C110 H110 120.9 . . ?
C113 C110 C76 118.2(13) . . ?
C113 C110 H110 120.9 . . ?
C91 C113 C110 126.3(14) . . ?
C91 C113 H113 116.9 . . ?
C110 C113 H113 116.9 . . ?
C95 C117 F90 110.8(12) . . ?
F101 C117 F90 102.8(16) . . ?
F101 C117 C95 117.2(12) . . ?
F101 C117 F105 107.9(11) . . ?
F105 C117 F90 100.3(12) . . ?
F105 C117 C95 115.7(16) . . ?
Co3 O1 H1A 109.2 . . ?
Co3 O1 H1B 109.3 . . ?
H1A O1 H1B 109.4 . . ?
C1AA O2 Co5 146.6(6) . . ?
C0AA N28 Co5 127.3(5) . . ?
C0AA N28 N10 105.9(6) . . ?
N10 N28 Co5 126.4(5) . . ?
C54 O0AA Co2 130.4(5) . . ?
C1AA O5 Co2 118.2(5) . . ?
C8 N6 Co1 135.3(5) 1_655 . ?
C8 N6 C0AA 103.1(6) 1_655 1_655 ?
C0AA N6 Co1 121.5(5) 1_655 . ?
N6 C8 H8 124.0 1_455 . ?
N10 C8 N6 112.0(7) . 1_455 ?
N10 C8 H8 124.0 . . ?
N28 C0AA N6 112.4(6) . 1_455 ?
N28 C0AA H0AA 123.8 . . ?
N6 C0AA H0AA 123.8 1_455 . ?
N28 N10 Co2 115.3(5) . . ?
C8 N10 Co2 138.0(5) . . ?
C8 N10 N28 106.7(6) . . ?
O2 C1AA C98 119.1(8) . . ?
O2 C1AA O5 123.9(8) . . ?
O5 C1AA C98 117.0(7) . . ?
O29 C12 C56 121.3(7) . . ?
O31 C12 O29 121.0(7) . . ?
O31 C12 C56 117.4(7) . . ?
C88 C13 C108 114.8(16) . . ?
C88 C13 H13 122.6 . . ?
C108 C13 H13 122.6 . . ?
C88 C14 H14 120.3 . . ?
C400 C14 C88 119.4(14) . . ?
C400 C14 H14 120.3 . . ?
C91 C17 H17 120.3 . . ?
C19 C17 C91 119.3(15) . . ?
C19 C17 H17 120.3 . . ?
C76 C19 H19 119.7 . . ?
C17 C19 C76 120.5(15) . . ?
C17 C19 H19 119.7 . . ?
C107 C1 H1 119.0 . . ?
C107 C1 C4 122.0(19) . . ?
C4 C1 H1 119.0 . . ?
C91 C2 H2 121.1 . . ?
C7 C2 C91 118(2) . . ?
C7 C2 H2 121.1 . . ?
C76 C3 H3 120.5 . . ?
C76 C3 C9 119.0(18) . . ?
C9 C3 H3 120.5 . . ?
C88 C4 C1 122.6(19) . . ?
C88 C4 H4 118.7 . . ?
C1 C4 H4 118.7 . . ?
C107 C5 H5 121.8 . . ?
C6 C5 C107 116.3(17) . . ?
C6 C5 H5 121.8 . . ?
C107 C400 H400 119.5 . . ?
C14 C400 C107 121.1(15) . . ?
C14 C400 H400 119.5 . . ?
C88 C6 C5 121.9(18) . . ?
C88 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C76 C7 C2 119.8(19) . . ?
C76 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C91 C9 C3 122(2) . . ?
C91 C9 H9 118.9 . . ?
C3 C9 H9 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O13 C48 O1AA -2.1(13) 3_866 . . . ?
Co1 O13 C48 C35 -178.0(5) 3_866 . . . ?
Co1 O14 C63 O18 -25.9(13) . . . . ?
Co1 O14 C63 C92 155.7(6) . . . . ?
Co1 O22 C58 O6 -4.1(9) . . . . ?
Co1 O22 C58 C68 175.1(6) . . . . ?
Co2 N25 C26 N27 179.5(5) . . . 2_656 ?
Co2 N25 C39 N20 -179.6(5) . . . 3_766 ?
Co2 O5 C1AA C98 174.2(6) . . . . ?
Co2 O5 C1AA O2 -6.9(12) . . . . ?
Co3 O1AA C48 O13 -28.1(13) 3_866 . . . ?
Co3 O1AA C48 C35 147.7(6) 3_866 . . . ?
Co3 O18 C63 O14 10.7(14) . . . . ?
Co3 O18 C63 C92 -170.9(6) . . . . ?
Co4 O4 C64 O10 4.1(8) . . . 4_566 ?
Co4 O4 C64 C88 -169.7(6) . . . 4_666 ?
Co4 O28 C40 O8 -1.3(12) . . . . ?
Co4 O28 C40 C76 176.9(5) . . . . ?
Co4 O29 C12 O31 6.5(8) . . . . ?
Co4 O29 C12 C56 -167.7(6) . . . . ?
Co4 O31 C12 O29 -5.7(7) . . . . ?
Co4 O31 C12 C56 168.7(6) . . . . ?
Co5 O4 C64 O10 -108.6(8) . . . 4_566 ?
Co5 O4 C64 C88 77.6(9) . . . 4_666 ?
Co5 O3AA C54 C44 174.4(6) . . . . ?
Co5 O3AA C54 O0AA -5.4(14) . . . . ?
Co5 O8 C40 O28 14.8(13) . . . . ?
Co5 O8 C40 C76 -163.3(5) . . . . ?
Co5 O31 C12 O29 77.1(13) . . . . ?
Co5 O31 C12 C56 -108.5(10) . . . . ?
Co5 O2 C1AA C98 -130.9(9) . . . . ?
Co5 O2 C1AA O5 50.2(16) . . . . ?
Co5 N28 C0AA N6 -170.9(5) . . . 1_455 ?
Co5 N28 N10 Co2 -10.5(7) . . . . ?
Co5 N28 N10 C8 171.4(5) . . . . ?
F2 C50 C79 C42 -69.8(8) . . . . ?
F2 C50 C79 C66 49.7(9) . . . . ?
F2 C50 C79 C84 167.2(6) . . . . ?
O3AA C54 O0AA Co2 4.1(12) . . . . ?
O6 C58 C68 C60 -177.6(8) . . . . ?
O6 C58 C68 C85 5.3(12) . . . . ?
O8 C40 C76 C110 19.0(13) . . . . ?
O8 C40 C76 C19 -166.9(12) . . . . ?
O8 C40 C76 C3 144.4(13) . . . . ?
O8 C40 C76 C7 -31.0(15) . . . . ?
F12 C50 C79 C42 50.9(9) . . . . ?
F12 C50 C79 C66 170.4(7) . . . . ?
F12 C50 C79 C84 -72.2(8) . . . . ?
O14 C63 C92 C75 -2.5(12) . . . 4_765 ?
O14 C63 C92 C86 -179.1(8) . . . 4_765 ?
F16 C50 C79 C42 169.3(7) . . . . ?
F16 C50 C79 C66 -71.2(9) . . . . ?
F16 C50 C79 C84 46.3(9) . . . . ?
O18 C63 C92 C75 178.9(8) . . . 4_765 ?
O18 C63 C92 C86 2.4(12) . . . 4_765 ?
O22 C58 C68 C60 3.3(12) . . . . ?
O22 C58 C68 C85 -173.8(8) . . . . ?
C26 N25 C39 N20 0.2(9) . . . 3_766 ?
O28 C40 C76 C110 -159.3(11) . . . . ?
O28 C40 C76 C19 14.8(15) . . . . ?
O28 C40 C76 C3 -33.9(15) . . . . ?
O28 C40 C76 C7 150.7(13) . . . . ?
C35 C67 C104 C78 1.8(13) . . . . ?
C36 C42 C79 C50 -102.2(9) . . . . ?
C36 C42 C79 C66 135.5(8) . . . . ?
C36 C42 C79 C84 18.7(11) . . . . ?
C36 C42 C89 C57 -2.2(14) . . . . ?
C38 C52 C78 C69 -126.9(9) . . . . ?
C38 C52 C78 C104 55.5(10) . . . . ?
C38 C52 C80 F19 -46.6(10) . . . . ?
C38 C52 C80 F47 -167.4(8) . . . . ?
C38 C52 C80 F51 73.3(10) . . . . ?
C38 C52 C82 F23 -55.0(10) . . . . ?
C38 C52 C82 F30 65.7(9) . . . . ?
C38 C52 C82 F41 -174.0(7) . . . . ?
C38 C77 C87 C98 -3.7(16) . . . . ?
C39 N25 C26 N27 -0.3(9) . . . 2_656 ?
C40 C76 C110 C113 169.9(12) . . . . ?
C40 C76 C19 C17 -172.8(14) . . . . ?
C40 C76 C3 C9 -173.9(15) . . . . ?
C40 C76 C7 C2 174.9(15) . . . . ?
C42 C36 C55 C44 -1.1(13) . . . . ?
C42 C79 C84 F15 52.3(9) . . . . ?
C42 C79 C84 F17 -69.3(9) . . . . ?
C42 C79 C84 F33 172.1(7) . . . . ?
C44 C54 O0AA Co2 -175.6(5) . . . . ?
C44 C57 C89 C42 1.4(14) . . . . ?
C48 C35 C67 C104 179.2(7) . . . . ?
C48 C35 C93 C69 178.8(7) . . . . ?
C49 C81 C94 F21 -71.8(9) . . . . ?
C49 C81 C94 F62 168.3(9) . . . . ?
C49 C81 C94 F7 47.1(12) . . . . ?
C49 C81 C96 F37 -68.1(12) . . . . ?
C49 C81 C96 F43 172.3(8) . . . . ?
C49 C81 C96 F46 54.0(10) . . . . ?
C49 C83 C85 C68 -0.4(13) . . . . ?
C50 C79 C84 F15 171.5(7) . . . . ?
C50 C79 C84 F17 49.9(9) . . . . ?
C50 C79 C84 F33 -68.6(9) . . . . ?
C52 C38 C77 C87 174.7(9) . . . . ?
C52 C38 C106 C99 -170.3(10) . . . . ?
C52 C78 C104 C67 178.1(8) . . . . ?
C54 C44 C55 C36 -179.1(8) . . . . ?
C54 C44 C57 C89 179.0(8) . . . . ?
C55 C36 C42 C79 178.6(8) . . . . ?
C55 C36 C42 C89 2.1(13) . . . . ?
C55 C44 C54 O3AA -179.7(7) . . . . ?
C55 C44 C54 O0AA 0.1(12) . . . . ?
C55 C44 C57 C89 -0.3(13) . . . . ?
C56 C59 C71 C72 1.2(14) . . . . ?
C56 C70 C100 C72 2.4(16) . . . . ?
C57 C44 C54 O3AA 1.1(12) . . . . ?
C57 C44 C54 O0AA -179.2(8) . . . . ?
C57 C44 C55 C36 0.2(12) . . . . ?
C58 C68 C85 C83 173.7(8) . . . . ?
C59 C56 C70 C100 0.5(15) . . . . ?
C59 C56 C12 O29 2.4(12) . . . . ?
C59 C56 C12 O31 -172.0(8) . . . . ?
C59 C71 C72 C81 -174.1(9) . . . . ?
C59 C71 C72 C100 1.7(14) . . . . ?
C60 C68 C85 C83 -3.4(13) . . . . ?
C61 C49 C81 C72 -50.3(10) . . . . ?
C61 C49 C81 C94 72.1(10) . . . . ?
C61 C49 C81 C96 -168.8(8) . . . . ?
C61 C49 C83 C85 2.7(12) . . . . ?
C61 C60 C68 C58 -172.1(8) . . . . ?
C61 C60 C68 C85 5.1(13) . . . . ?
C64 C88 C13 C108 177.1(13) 4_565 . . . ?
C64 C88 C14 C400 -175.0(15) 4_565 . . . ?
C64 C88 C4 C1 -177.2(17) 4_565 . . . ?
C64 C88 C6 C5 174.7(17) 4_565 . . . ?
C66 C74 C86 C92 0.6(16) . . . 4_466 ?
C66 C79 C84 F15 -66.4(8) . . . . ?
C66 C79 C84 F17 171.9(7) . . . . ?
C66 C79 C84 F33 53.4(9) . . . . ?
C67 C35 C48 O1AA 17.0(11) . . . . ?
C67 C35 C48 O13 -166.8(7) . . . . ?
C67 C35 C93 C69 -0.2(12) . . . . ?
C68 C60 C61 C49 -2.8(13) . . . . ?
C69 C78 C104 C67 0.4(13) . . . . ?
C70 C56 C59 C71 -2.3(14) . . . . ?
C70 C56 C12 O29 176.8(8) . . . . ?
C70 C56 C12 O31 2.4(12) . . . . ?
C71 C72 C81 C49 -39.6(11) . . . . ?
C71 C72 C81 C94 -158.0(9) . . . . ?
C71 C72 C81 C96 83.1(10) . . . . ?
C71 C72 C100 C70 -3.5(14) . . . . ?
C72 C81 C94 F21 48.0(11) . . . . ?
C72 C81 C94 F62 -71.9(12) . . . . ?
C72 C81 C94 F7 166.8(9) . . . . ?
C72 C81 C96 F37 172.0(8) . . . . ?
C72 C81 C96 F43 52.4(11) . . . . ?
C72 C81 C96 F46 -65.9(9) . . . . ?
C74 C66 C79 C42 -42.0(11) . . . . ?
C74 C66 C79 C50 -160.5(8) . . . . ?
C74 C66 C79 C84 79.6(10) . . . . ?
C74 C66 C97 C75 2.3(15) . . . . ?
C76 C110 C113 C91 13(3) . . . . ?
C76 C3 C9 C91 -1(3) . . . . ?
C77 C38 C52 C78 24.2(12) . . . . ?
C77 C38 C52 C80 143.5(9) . . . . ?
C77 C38 C52 C82 -97.0(10) . . . . ?
C77 C38 C106 C99 1.8(15) . . . . ?
C77 C87 C98 C99 0.9(15) . . . . ?
C77 C87 C98 C1AA -175.1(9) . . . . ?
C78 C52 C80 F19 76.5(9) . . . . ?
C78 C52 C80 F47 -44.4(11) . . . . ?
C78 C52 C80 F51 -163.6(8) . . . . ?
C78 C52 C82 F23 -177.3(8) . . . . ?
C78 C52 C82 F30 -56.6(10) . . . . ?
C78 C52 C82 F41 63.7(10) . . . . ?
C78 C69 C93 C35 2.4(12) . . . . ?
C79 C42 C89 C57 -179.0(8) . . . . ?
C79 C66 C74 C86 -179.7(9) . . . . ?
C79 C66 C97 C75 179.9(8) . . . . ?
C80 C52 C78 C69 110.1(9) . . . . ?
C80 C52 C78 C104 -67.5(10) . . . . ?
C80 C52 C82 F23 66.4(10) . . . . ?
C80 C52 C82 F30 -172.9(7) . . . . ?
C80 C52 C82 F41 -52.6(10) . . . . ?
C81 C49 C61 C60 176.5(8) . . . . ?
C81 C49 C83 C85 -174.8(8) . . . . ?
C81 C72 C100 C70 172.2(9) . . . . ?
C82 C52 C78 C69 -8.3(11) . . . . ?
C82 C52 C78 C104 174.2(8) . . . . ?
C82 C52 C80 F19 -164.2(7) . . . . ?
C82 C52 C80 F47 74.9(10) . . . . ?
C82 C52 C80 F51 -44.3(10) . . . . ?
C83 C49 C61 C60 -1.1(12) . . . . ?
C83 C49 C81 C72 127.2(8) . . . . ?
C83 C49 C81 C94 -110.5(10) . . . . ?
C83 C49 C81 C96 8.7(12) . . . . ?
C87 C98 C99 C106 3.3(16) . . . . ?
C87 C98 C1AA O2 150.8(9) . . . . ?
C87 C98 C1AA O5 -30.2(13) . . . . ?
C88 C14 C400 C107 0(3) . . . . ?
C89 C42 C79 C50 74.3(9) . . . . ?
C89 C42 C79 C66 -47.9(10) . . . . ?
C89 C42 C79 C84 -164.7(8) . . . . ?
C91 C95 C107 C108 29.1(17) . . . . ?
C91 C95 C107 C1 152.5(15) . . . . ?
C91 C95 C107 C5 -31.0(16) . . . . ?
C91 C95 C107 C400 -153.0(13) . . . . ?
C91 C95 C109 F102 66.4(14) . . . . ?
C91 C95 C109 F114 -44.5(19) . . . . ?
C91 C95 C109 F142 -179.1(18) . . . . ?
C91 C95 C117 F90 -62.5(15) . . . . ?
C91 C95 C117 F101 180.0(16) . . . . ?
C91 C95 C117 F105 50.8(19) . . . . ?
C91 C17 C19 C76 -5(3) . . . . ?
C91 C2 C7 C76 -1(3) . . . . ?
C92 C75 C97 C66 -1.2(14) 4_466 . . . ?
C93 C35 C48 O1AA -162.0(7) . . . . ?
C93 C35 C48 O13 14.2(11) . . . . ?
C93 C35 C67 C104 -1.8(12) . . . . ?
C93 C69 C78 C52 180.0(7) . . . . ?
C93 C69 C78 C104 -2.5(12) . . . . ?
C94 C81 C96 F37 50.0(12) . . . . ?
C94 C81 C96 F43 -69.6(11) . . . . ?
C94 C81 C96 F46 172.1(8) . . . . ?
C95 C91 C113 C110 178.0(15) . . . . ?
C95 C91 C17 C19 176.4(14) . . . . ?
C95 C91 C2 C7 -171.9(15) . . . . ?
C95 C91 C9 C3 172.9(16) . . . . ?
C95 C107 C108 C13 -174.1(14) . . . . ?
C95 C107 C1 C4 174.1(18) . . . . ?
C95 C107 C5 C6 -177.3(16) . . . . ?
C95 C107 C400 C14 176.3(16) . . . . ?
C96 C81 C94 F21 165.9(8) . . . . ?
C96 C81 C94 F62 46.0(12) . . . . ?
C96 C81 C94 F7 -75.2(11) . . . . ?
C97 C66 C74 C86 -1.9(15) . . . . ?
C97 C66 C79 C42 140.3(9) . . . . ?
C97 C66 C79 C50 21.8(12) . . . . ?
C97 C66 C79 C84 -98.1(10) . . . . ?
C98 C99 C106 C38 -4.7(17) . . . . ?
C99 C98 C1AA O2 -25.2(13) . . . . ?
C99 C98 C1AA O5 153.8(9) . . . . ?
C100 C72 C81 C49 144.9(9) . . . . ?
C100 C72 C81 C94 26.5(13) . . . . ?
C100 C72 C81 C96 -92.4(11) . . . . ?
C106 C38 C52 C78 -163.8(8) . . . . ?
C106 C38 C52 C80 -44.5(12) . . . . ?
C106 C38 C52 C82 75.0(11) . . . . ?
C106 C38 C77 C87 2.4(15) . . . . ?
C107 C95 C109 F102 -56.6(13) . . . . ?
C107 C95 C109 F114 -167.5(13) . . . . ?
C107 C95 C109 F142 58(2) . . . . ?
C107 C95 C117 F90 57.5(13) . . . . ?
C107 C95 C117 F101 -60(2) . . . . ?
C107 C95 C117 F105 170.8(13) . . . . ?
C107 C108 C13 C88 -4(3) . . . . ?
C107 C1 C4 C88 5(4) . . . . ?
C107 C5 C6 C88 1(3) . . . . ?
C108 C107 C1 C4 -50(2) . . . . ?
C108 C107 C5 C6 69.4(19) . . . . ?
C108 C107 C400 C14 -6(3) . . . . ?
C109 C95 C107 C108 155.5(15) . . . . ?
C109 C95 C107 C1 -81.1(18) . . . . ?
C109 C95 C107 C5 95.4(16) . . . . ?
C109 C95 C107 C400 -26.6(17) . . . . ?
C109 C95 C117 F90 176.3(11) . . . . ?
C109 C95 C117 F101 59(2) . . . . ?
C109 C95 C117 F105 -70.5(16) . . . . ?
C110 C76 C19 C17 1(2) . . . . ?
C110 C76 C3 C9 -40(2) . . . . ?
C110 C76 C7 C2 72(2) . . . . ?
C113 C91 C95 C107 57.4(16) . . . . ?
C113 C91 C95 C109 -68.2(18) . . . . ?
C113 C91 C95 C117 178.7(16) . . . . ?
C113 C91 C17 C19 11(3) . . . . ?
C113 C91 C2 C7 -70(2) . . . . ?
C113 C91 C9 C3 45(2) . . . . ?
C117 C95 C107 C108 -93.5(16) . . . . ?
C117 C95 C107 C1 29.9(19) . . . . ?
C117 C95 C107 C5 -153.6(14) . . . . ?
C117 C95 C107 C400 84.3(16) . . . . ?
C117 C95 C109 F102 -173.6(11) . . . . ?
C117 C95 C109 F114 75.5(17) . . . . ?
C117 C95 C109 F142 -59(2) . . . . ?
N6 C8 N10 Co2 -176.8(6) 1_455 . . . ?
N6 C8 N10 N28 0.7(9) 1_455 . . . ?
C0AA N28 N10 Co2 176.7(5) . . . . ?
C0AA N28 N10 C8 -1.5(8) . . . . ?
N10 N28 C0AA N6 1.8(9) . . . 1_455 ?
C1AA C98 C99 C106 179.3(10) . . . . ?
C12 C56 C59 C71 172.2(8) . . . . ?
C12 C56 C70 C100 -174.0(9) . . . . ?
C13 C88 C14 C400 5(3) . . . . ?
C13 C88 C4 C1 47(3) . . . . ?
C13 C88 C6 C5 -80(2) . . . . ?
C14 C88 C13 C108 -3(2) . . . . ?
C14 C88 C4 C1 -81(3) . . . . ?
C14 C88 C6 C5 45(2) . . . . ?
C17 C91 C95 C107 -107.4(15) . . . . ?
C17 C91 C95 C109 127.0(17) . . . . ?
C17 C91 C95 C117 14(2) . . . . ?
C17 C91 C113 C110 -16(3) . . . . ?
C17 C91 C2 C7 42(2) . . . . ?
C17 C91 C9 C3 -76(2) . . . . ?
C19 C76 C110 C113 -4(2) . . . . ?
C19 C76 C3 C9 81(2) . . . . ?
C19 C76 C7 C2 -43(2) . . . . ?
C1 C107 C108 C13 49(2) . . . . ?
C1 C107 C5 C6 -1(3) . . . . ?
C1 C107 C400 C14 -73(2) . . . . ?
C2 C91 C95 C107 113.3(14) . . . . ?
C2 C91 C95 C109 -12.3(18) . . . . ?
C2 C91 C95 C117 -125.4(16) . . . . ?
C2 C91 C113 C110 71(2) . . . . ?
C2 C91 C17 C19 -39(2) . . . . ?
C2 C91 C9 C3 -1(3) . . . . ?
C3 C76 C110 C113 35.2(18) . . . . ?
C3 C76 C19 C17 -72(2) . . . . ?
C3 C76 C7 C2 -1(3) . . . . ?
C4 C88 C13 C108 -44(2) . . . . ?
C4 C88 C14 C400 73(2) . . . . ?
C4 C88 C6 C5 2(3) . . . . ?
C5 C107 C108 C13 -75(2) . . . . ?
C5 C107 C1 C4 -2(3) . . . . ?
C5 C107 C400 C14 47(2) . . . . ?
C400 C107 C108 C13 8(3) . . . . ?
C400 C107 C1 C4 75(2) . . . . ?
C400 C107 C5 C6 -46(2) . . . . ?
C6 C88 C13 C108 73.4(19) . . . . ?
C6 C88 C14 C400 -46(2) . . . . ?
C6 C88 C4 C1 -5(3) . . . . ?
C7 C76 C110 C113 -88.0(19) . . . . ?
C7 C76 C19 C17 47(2) . . . . ?
C7 C76 C3 C9 1(3) . . . . ?
C9 C91 C95 C107 -60.9(16) . . . . ?
C9 C91 C95 C109 173.4(16) . . . . ?
C9 C91 C95 C117 60.4(19) . . . . ?
C9 C91 C113 C110 -53(2) . . . . ?
C9 C91 C17 C19 82(2) . . . . ?
C9 C91 C2 C7 2(3) . . . . ?

_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_JG41_0m
_database_code_depnum_ccdc_archive 'CCDC 1429141'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_audit_creation_date             2015-08-20
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   PNMA
_symmetry_Int_Tables_number      62
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y+1/2,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,-z
x+1/2,y,-z+1/2
x,-y+1/2,z
-x+1/2,y+1/2,z+1/2
_cell_length_a                   7.5987
_cell_length_b                   10.0166
_cell_length_c                   17.4578
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
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
N1 N 0.20604 0.41247 0.63896 0.05000 Uiso 1.00
N2 N 0.32756 0.59813 0.69395 0.05000 Uiso 1.00
C3 C 0.08357 0.48079 0.67616 0.05000 Uiso 1.00
C4 C 0.36604 0.48374 0.64825 0.05000 Uiso 1.00
N5 N 0.15143 0.59496 0.70966 0.05000 Uiso 1.00
H6 H -0.05647 0.44241 0.67723 0.05000 Uiso 1.00
H7 H 0.49075 0.44421 0.62085 0.05000 Uiso 1.00
Co8 Co 0.15613 0.25000 0.58217 0.05000 Uiso 1.00
N9 N 0.21997 0.25000 0.47267 0.05000 Uiso 1.00
O10 O -0.13543 0.25000 0.58632 0.05000 Uiso 1.00
C11 C -0.27637 0.25000 0.61591 0.05000 Uiso 1.00
C12 C 0.38573 0.25000 0.43735 0.05000 Uiso 1.00
H13 H 0.50631 0.25000 0.47225 0.05000 Uiso 1.00
H14 H -0.06457 0.25000 0.43976 0.05000 Uiso 1.00
C15 C 0.59742 0.25000 0.57129 0.05000 Uiso 1.00
Co16 Co 0.51066 0.75000 0.74155 0.05000 Uiso 1.00
N17 N 0.83176 0.75000 0.65007 0.05000 Uiso 1.00
N18 N 0.65762 0.75000 0.64126 0.05000 Uiso 1.00
C19 C 0.92724 0.75000 0.58268 0.05000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
N1 C3 1.325 . A
N1 C4 1.419 . A
N1 Co8 1.943 . S
N2 C4 1.426 . A
N2 N5 1.367 . A
C3 N5 1.384 . A
C3 H6 1.132 . S
C4 H7 1.133 . S
Co8 N1 1.943 7 S
Co8 N9 1.972 . S
Co8 O10 2.217 . S
N9 C12 1.402 . A
N9 C19 1.478 3_646 A
O10 C11 1.189 . S
C11 C15 1.236 1_455 S
C12 N18 1.411 3_646 A
C12 H13 1.100 . S
H14 C19 1.115 3_646 S
C15 C11 1.236 1_655 S
N17 N18 1.332 . A
N17 C19 1.382 . A
N18 C12 1.411 3_656 A
C19 N9 1.478 3_656 A
C19 H14 1.115 3_656 S
_refine_special_details          'Rietlveld refinement-PXRD data'
