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

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

data_1-sg37_21
_database_code_depnum_ccdc_archive 'CCDC 2240414'
loop_
_audit_author_name
_audit_author_address
'Sebastian Dechert'
;University of Goettingen
Germany
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 Co F20 N4 O4 2-, 2(C16 H36 N +)'
_chemical_formula_sum            'C60 H72 Co F20 N6 O4'
_chemical_formula_weight         1380.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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.
;

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

_cell_length_a                   23.3077(17)
_cell_length_b                   25.5036(18)
_cell_length_c                   22.5731(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.170(3)
_cell_angle_gamma                90
_cell_volume                     12887.3(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    285
_cell_measurement_theta_min      1.8695
_cell_measurement_theta_max      16.2099

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             5704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    0.374
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            310689
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_av_R_equivalents  0.1974
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.945
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26342
_reflns_number_gt                13888
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0663P)²+45.7061P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26342
_refine_ls_number_parameters     1679
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.2317
_refine_ls_wR_factor_gt          0.1888
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.500000 0.18299(3) 0.250000 0.0245(2) Uani 1 2 d S T P . .
F1 F 0.34260(14) 0.16361(13) 0.21584(15) 0.0471(9) Uani 1 1 d . . . . .
F2 F 0.24585(15) 0.17399(15) 0.11876(18) 0.0568(10) Uani 1 1 d . . . . .
F3 F 0.24975(16) 0.14309(15) 0.00379(17) 0.0592(10) Uani 1 1 d . . . . .
F4 F 0.35127(16) 0.09983(15) -0.01047(15) 0.0545(10) Uani 1 1 d . . . . .
F5 F 0.44834(14) 0.09066(13) 0.08585(15) 0.0414(8) Uani 1 1 d . . . . .
F6 F 0.35143(15) 0.27640(16) 0.26245(18) 0.0589(10) Uani 1 1 d . . . . .
F7 F 0.28478(18) 0.2646(2) 0.3413(2) 0.0889(15) Uani 1 1 d . . . . .
F8 F 0.3298(2) 0.21726(16) 0.4513(2) 0.0751(13) Uani 1 1 d . . . . .
F9 F 0.4467(2) 0.18766(17) 0.48617(18) 0.0737(12) Uani 1 1 d . . . . .
F10 F 0.51489(16) 0.20153(14) 0.40891(16) 0.0521(9) Uani 1 1 d . . . . .
O1 O 0.44787(17) 0.03405(13) 0.20253(17) 0.0341(9) Uani 1 1 d . . . . .
O2 O 0.46435(15) 0.33180(13) 0.28931(16) 0.0304(8) Uani 1 1 d . . . . .
N1 N 0.45034(18) 0.12437(15) 0.20500(19) 0.0258(9) Uani 1 1 d . . . . .
N2 N 0.47080(18) 0.24139(15) 0.29149(19) 0.0255(9) Uani 1 1 d . . . . .
C1 C 0.4704(2) 0.07609(18) 0.2231(2) 0.0271(11) Uani 1 1 d D . . . .
C2 C 0.3989(2) 0.12686(18) 0.1545(2) 0.0284(12) Uani 1 1 d . . . . .
C3 C 0.3463(2) 0.1482(2) 0.1597(3) 0.0332(13) Uani 1 1 d . . . . .
C4 C 0.2960(2) 0.1529(2) 0.1108(3) 0.0396(14) Uani 1 1 d . . . . .
C5 C 0.2979(3) 0.1370(2) 0.0531(3) 0.0398(14) Uani 1 1 d . . . . .
C6 C 0.3487(3) 0.1158(2) 0.0457(3) 0.0377(14) Uani 1 1 d . . . . .
C7 C 0.3988(2) 0.1111(2) 0.0956(3) 0.0311(12) Uani 1 1 d . . . . .
C8 C 0.4810(2) 0.28997(18) 0.2729(2) 0.0234(11) Uani 1 1 d D . . . .
C9 C 0.4346(2) 0.23855(19) 0.3324(2) 0.0291(12) Uani 1 1 d . . . . .
C10 C 0.3764(3) 0.2548(2) 0.3178(3) 0.0404(14) Uani 1 1 d . . . . .
C11 C 0.3421(3) 0.2485(3) 0.3582(3) 0.0521(17) Uani 1 1 d . . . . .
C12 C 0.3650(3) 0.2253(2) 0.4140(3) 0.0484(17) Uani 1 1 d . . . . .
C13 C 0.4232(3) 0.2104(2) 0.4308(3) 0.0458(16) Uani 1 1 d . . . . .
C14 C 0.4575(3) 0.2169(2) 0.3907(3) 0.0349(13) Uani 1 1 d . . . . .
Co2 Co 1.000000 0.46425(3) 0.750000 0.0293(2) Uani 1 2 d S T P . .
F11 F 0.84627(17) 0.44890(14) 0.72395(17) 0.0577(10) Uani 1 1 d . . . . .
F12 F 0.74536(18) 0.45868(17) 0.6310(2) 0.0752(13) Uani 1 1 d . . . . .
F13 F 0.74155(17) 0.42558(16) 0.51495(19) 0.0712(12) Uani 1 1 d . . . . .
F14 F 0.83855(18) 0.37834(14) 0.49485(16) 0.0600(10) Uani 1 1 d . . . . .
F15 F 0.93892(16) 0.36751(13) 0.58730(15) 0.0467(9) Uani 1 1 d . . . . .
F16 F 0.85548(14) 0.56764(14) 0.77207(15) 0.0489(9) Uani 1 1 d . . . . .
F17 F 0.79434(18) 0.56156(18) 0.85728(19) 0.0703(12) Uani 1 1 d . . . . .
F18 F 0.8403(2) 0.50794(16) 0.96352(19) 0.0731(13) Uani 1 1 d . . . . .
F19 F 0.9499(2) 0.46224(15) 0.98529(17) 0.0736(13) Uani 1 1 d . . . . .
F20 F 1.01343(18) 0.47252(14) 0.90304(15) 0.0573(10) Uani 1 1 d . . . . .
O11 O 0.9463(2) 0.31500(14) 0.70465(18) 0.0481(11) Uani 1 1 d . . . . .
O12 O 0.97091(16) 0.61359(13) 0.79486(17) 0.0332(9) Uani 1 1 d . . . . .
N11 N 0.9490(2) 0.40550(15) 0.7067(2) 0.0333(11) Uani 1 1 d . . . . .
N12 N 0.9704(2) 0.52312(15) 0.79168(19) 0.0296(10) Uani 1 1 d . . . . .
C21 C 0.9699(3) 0.35737(19) 0.7244(2) 0.0376(14) Uani 1 1 d . . . . .
C22 C 0.8956(3) 0.4083(2) 0.6589(3) 0.0364(14) Uani 1 1 d . . . . .
C23 C 0.8456(3) 0.4318(2) 0.6675(3) 0.0421(15) Uani 1 1 d . . . . .
C24 C 0.7936(3) 0.4375(2) 0.6199(3) 0.0502(16) Uani 1 1 d . . . . .
C25 C 0.7917(3) 0.4196(2) 0.5619(3) 0.0505(17) Uani 1 1 d . . . . .
C26 C 0.8405(3) 0.3959(2) 0.5517(3) 0.0464(16) Uani 1 1 d . . . . .
C27 C 0.8915(3) 0.3901(2) 0.5991(3) 0.0363(13) Uani 1 1 d . . . . .
C28 C 0.9829(2) 0.57175(18) 0.7743(2) 0.0250(11) Uani 1 1 d . . . . .
C29 C 0.9372(3) 0.52094(19) 0.8354(2) 0.0319(13) Uani 1 1 d . . . . .
C30 C 0.8805(3) 0.5431(2) 0.8252(3) 0.0379(14) Uani 1 1 d . . . . .
C31 C 0.8485(3) 0.5400(2) 0.8680(3) 0.0486(16) Uani 1 1 d . . . . .
C32 C 0.8723(3) 0.5126(2) 0.9221(3) 0.0502(17) Uani 1 1 d . . . . .
C33 C 0.9268(3) 0.4901(2) 0.9332(3) 0.0472(16) Uani 1 1 d . . . . .
C34 C 0.9590(3) 0.4946(2) 0.8902(3) 0.0419(15) Uani 1 1 d . . . . .
Co3 Co 0.000000 0.03828(4) 0.250000 0.0372(3) Uani 1 2 d S T P . .
F21 F -0.0029(3) 0.12696(19) 0.0896(2) 0.0851(15) Uani 1 1 d . . . . .
F22 F 0.0678(3) 0.1184(3) 0.0145(3) 0.143(3) Uani 1 1 d . . . . .
F23 F 0.1821(3) 0.0802(3) 0.0600(3) 0.168(4) Uani 1 1 d . . . . .
F24 F 0.2240(3) 0.0550(2) 0.1818(4) 0.134(3) Uani 1 1 d . . . . .
F25 F 0.15376(18) 0.06456(17) 0.2565(3) 0.0771(13) Uani 1 1 d . . . . .
F26 F -0.15894(16) -0.05556(16) 0.2209(2) 0.0661(11) Uani 1 1 d . . . . .
F27 F -0.26163(17) -0.05189(18) 0.1295(2) 0.0802(14) Uani 1 1 d . . . . .
F28 F -0.2636(2) -0.01214(17) 0.0174(2) 0.0777(13) Uani 1 1 d . . . . .
F29 F -0.1604(2) 0.02315(18) -0.0016(2) 0.0873(15) Uani 1 1 d . . . . .
F30 F -0.05767(19) 0.02017(17) 0.0897(2) 0.0797(14) Uani 1 1 d . . . . .
O21 O 0.03311(19) 0.18722(14) 0.20818(18) 0.0458(11) Uani 1 1 d . . . . .
O22 O -0.0534(2) -0.11073(15) 0.2041(3) 0.0818(19) Uani 1 1 d . . . . .
N21 N 0.0368(2) 0.09712(16) 0.2155(2) 0.0341(11) Uani 1 1 d . . . . .
N22 N -0.0501(2) -0.02029(17) 0.2054(3) 0.0458(14) Uani 1 1 d . . . . .
C41 C 0.0195(2) 0.1452(2) 0.2277(2) 0.0344(13) Uani 1 1 d . . . . .
C42 C 0.0733(3) 0.0953(2) 0.1757(3) 0.0493(17) Uani 1 1 d . . . . .
C43 C 0.0524(4) 0.1091(3) 0.1123(4) 0.068(2) Uani 1 1 d . . . . .
C44 C 0.0896(6) 0.1046(4) 0.0754(5) 0.106(4) Uani 1 1 d . . . . .
C45 C 0.1466(6) 0.0854(4) 0.0968(6) 0.109(5) Uani 1 1 d . . . . .
C46 C 0.1674(4) 0.0727(3) 0.1578(6) 0.089(3) Uani 1 1 d . . . . .
C47 C 0.1308(4) 0.0772(3) 0.1954(4) 0.060(2) Uani 1 1 d . . . . .
C48 C -0.0298(3) -0.0688(2) 0.2246(4) 0.062(2) Uani 1 1 d . . . . .
C49 C -0.1047(3) -0.0186(2) 0.1579(3) 0.0424(15) Uani 1 1 d . . . . .
C50 C -0.1579(3) -0.0363(2) 0.1655(3) 0.0468(16) Uani 1 1 d . . . . .
C51 C -0.2111(3) -0.0342(3) 0.1190(4) 0.0523(17) Uani 1 1 d . . . . .
C52 C -0.2115(3) -0.0141(3) 0.0629(4) 0.0568(18) Uani 1 1 d . . . . .
C53 C -0.1605(3) 0.0038(2) 0.0530(4) 0.0553(19) Uani 1 1 d . . . . .
C54 C -0.1080(3) 0.0017(2) 0.1003(4) 0.055(2) Uani 1 1 d . . . . .
Co4 Co 0.500000 0.31254(4) 0.750000 0.0259(2) Uani 1 2 d S T P . .
F31 F 0.44207(16) 0.30676(14) 0.59393(17) 0.0550(10) Uani 1 1 d . . . . .
F32 F 0.3380(2) 0.31822(14) 0.50591(16) 0.0657(12) Uani 1 1 d . . . . .
F33 F 0.23744(17) 0.27354(15) 0.52001(17) 0.0649(11) Uani 1 1 d . . . . .
F34 F 0.24123(15) 0.21815(16) 0.62288(19) 0.0624(11) Uani 1 1 d . . . . .
F35 F 0.34405(14) 0.20884(13) 0.71349(16) 0.0462(8) Uani 1 1 d . . . . .
F36 F 0.65881(16) 0.34063(14) 0.79499(16) 0.0544(10) Uani 1 1 d . . . . .
F37 F 0.74718(18) 0.32039(18) 0.7438(2) 0.0789(13) Uani 1 1 d . . . . .
F38 F 0.7300(2) 0.3372(2) 0.6216(3) 0.1038(18) Uani 1 1 d . . . . .
F39 F 0.6266(3) 0.3790(3) 0.5537(2) 0.119(2) Uani 1 1 d . . . . .
F40 F 0.53570(19) 0.39647(18) 0.60350(17) 0.0700(12) Uani 1 1 d . . . . .
O31 O 0.45016(17) 0.16274(14) 0.7001(2) 0.0473(11) Uani 1 1 d . . . . .
O32 O 0.54293(19) 0.46199(14) 0.71855(18) 0.0450(11) Uani 1 1 d . . . . .
N31 N 0.45163(18) 0.25274(15) 0.7033(2) 0.0283(10) Uani 1 1 d . . . . .
N32 N 0.5457(2) 0.37177(16) 0.7275(2) 0.0303(10) Uani 1 1 d . . . . .
C61 C 0.4716(2) 0.2046(2) 0.7227(3) 0.0347(13) Uani 1 1 d . . . . .
C62 C 0.5248(2) 0.4201(2) 0.7338(2) 0.0327(13) Uani 1 1 d . . . . .
C63 C 0.3976(2) 0.25508(19) 0.6556(2) 0.0302(12) Uani 1 1 d . . . . .
C64 C 0.3935(3) 0.2836(2) 0.6022(3) 0.0370(13) Uani 1 1 d . . . . .
C65 C 0.3402(3) 0.2895(2) 0.5567(3) 0.0427(15) Uani 1 1 d . . . . .
C66 C 0.2896(3) 0.2674(2) 0.5638(3) 0.0423(15) Uani 1 1 d . . . . .
C67 C 0.2914(3) 0.2389(2) 0.6157(3) 0.0406(14) Uani 1 1 d . . . . .
C68 C 0.3449(2) 0.2334(2) 0.6609(2) 0.0313(12) Uani 1 1 d . . . . .
C69 C 0.5930(3) 0.3682(2) 0.7006(3) 0.0354(13) Uani 1 1 d . . . . .
C70 C 0.6489(3) 0.3492(2) 0.7349(3) 0.0404(14) Uani 1 1 d . . . . .
C71 C 0.6947(3) 0.3389(3) 0.7092(3) 0.0534(17) Uani 1 1 d . . . . .
C72 C 0.6870(4) 0.3486(3) 0.6485(4) 0.068(2) Uani 1 1 d . . . . .
C73 C 0.6343(4) 0.3695(3) 0.6142(3) 0.067(2) Uani 1 1 d . . . . .
C74 C 0.5877(3) 0.3785(3) 0.6395(3) 0.0511(17) Uani 1 1 d . . . . .
N41 N 0.4349(2) 0.06013(19) 0.8534(2) 0.0404(12) Uani 1 1 d . . . . .
C81 C 0.2624(3) 0.0806(3) 0.6588(3) 0.066(2) Uani 1 1 d . . . . .
H81A H 0.239864 0.054102 0.674421 0.100 Uiso 1 1 calc R U . . .
H81B H 0.253195 0.077621 0.613870 0.100 Uiso 1 1 calc R U . . .
H81C H 0.251417 0.115621 0.669749 0.100 Uiso 1 1 calc R U . . .
C82 C 0.3290(3) 0.0719(3) 0.6875(3) 0.0513(17) Uani 1 1 d . . . . .
H82A H 0.340258 0.037330 0.674302 0.062 Uiso 1 1 calc R U . . .
H82B H 0.351496 0.099098 0.671994 0.062 Uiso 1 1 calc R U . . .
C83 C 0.3464(3) 0.0740(2) 0.7573(3) 0.0466(16) Uani 1 1 d . . . . .
H83A H 0.333978 0.108106 0.770779 0.056 Uiso 1 1 calc R U . . .
H83B H 0.325463 0.045867 0.773169 0.056 Uiso 1 1 calc R U . . .
C84 C 0.4132(3) 0.0674(2) 0.7838(3) 0.0392(14) Uani 1 1 d . . . . .
H84A H 0.433240 0.098681 0.772704 0.047 Uiso 1 1 calc R U . . .
H84B H 0.426036 0.036695 0.763923 0.047 Uiso 1 1 calc R U . . .
C85 C 0.5024(2) 0.0548(2) 0.8699(3) 0.0393(14) Uani 1 1 d . . . . .
H85A H 0.512201 0.026803 0.843967 0.047 Uiso 1 1 calc R U . . .
H85B H 0.518999 0.087995 0.858891 0.047 Uiso 1 1 calc R U . . .
C86 C 0.5338(3) 0.0426(3) 0.9365(3) 0.0495(16) Uani 1 1 d . . . . .
H86A H 0.520550 0.007883 0.947228 0.059 Uiso 1 1 calc R U . . .
H86B H 0.522736 0.069141 0.963320 0.059 Uiso 1 1 calc R U . . .
C87 C 0.6019(3) 0.0422(3) 0.9483(3) 0.0537(17) Uani 1 1 d . . . . .
H87A H 0.619975 0.023749 0.987649 0.064 Uiso 1 1 calc R U . . .
H87B H 0.611857 0.022158 0.914996 0.064 Uiso 1 1 calc R U . . .
C88 C 0.6289(3) 0.0953(3) 0.9515(3) 0.066(2) Uani 1 1 d . . . . .
H88A H 0.606727 0.116083 0.916004 0.099 Uiso 1 1 calc R U . . .
H88B H 0.670650 0.092076 0.950877 0.099 Uiso 1 1 calc R U . . .
H88C H 0.627233 0.112634 0.989705 0.099 Uiso 1 1 calc R U . . .
C89 C 0.3233(4) -0.0836(3) 0.8603(5) 0.094(3) Uani 1 1 d . . . . .
H89A H 0.314798 -0.053823 0.883928 0.141 Uiso 1 1 calc R U . . .
H89B H 0.310668 -0.116185 0.876025 0.141 Uiso 1 1 calc R U . . .
H89C H 0.301399 -0.079363 0.816695 0.141 Uiso 1 1 calc R U . . .
C90 C 0.3887(3) -0.0859(3) 0.8667(4) 0.060(2) Uani 1 1 d . . . . .
H90A H 0.397124 -0.117903 0.845716 0.072 Uiso 1 1 calc R U . . .
H90B H 0.410304 -0.089056 0.910969 0.072 Uiso 1 1 calc R U . . .
C91 C 0.4131(3) -0.0382(2) 0.8399(3) 0.0455(16) Uani 1 1 d . . . . .
H91A H 0.455992 -0.043738 0.843557 0.055 Uiso 1 1 calc R U . . .
H91B H 0.391771 -0.034755 0.795568 0.055 Uiso 1 1 calc R U . . .
C92 C 0.4059(3) 0.0118(2) 0.8727(3) 0.0445(15) Uani 1 1 d . . . . .
H92A H 0.423136 0.006507 0.917634 0.053 Uiso 1 1 calc R U . . .
H92B H 0.362678 0.018839 0.865371 0.053 Uiso 1 1 calc R U . . .
C93 C 0.4163(3) 0.1054(3) 0.8872(3) 0.0543(18) Uani 1 1 d . . . . .
H93A H 0.372118 0.106564 0.875776 0.065 Uiso 1 1 calc R U . . .
H93B H 0.430540 0.098305 0.932048 0.065 Uiso 1 1 calc R U . . .
C94 C 0.4388(4) 0.1582(3) 0.8751(4) 0.066(2) Uani 1 1 d . . . . .
H94A H 0.422297 0.167993 0.831164 0.079 Uiso 1 1 calc R U . . .
H94B H 0.482933 0.158246 0.885318 0.079 Uiso 1 1 calc R U . . .
C95 C 0.4164(4) 0.1976(3) 0.9184(5) 0.095(3) Uani 1 1 d . . . . .
H95A H 0.372435 0.195423 0.909993 0.114 Uiso 1 1 calc R U . . .
H95B H 0.434883 0.188841 0.962265 0.114 Uiso 1 1 calc R U . . .
C96 C 0.4334(6) 0.2490(4) 0.9054(7) 0.141(5) Uani 1 1 d . . . . .
H96A H 0.475895 0.249288 0.907420 0.212 Uiso 1 1 calc R U . . .
H96B H 0.426108 0.273603 0.935926 0.212 Uiso 1 1 calc R U . . .
H96C H 0.409769 0.259518 0.864069 0.212 Uiso 1 1 calc R U . . .
N43 N 0.4038(2) 0.57002(16) 0.6286(2) 0.0372(11) Uani 1 1 d . . . . .
C121 C 0.2932(3) 0.4242(3) 0.5910(4) 0.080(3) Uani 1 1 d . . . . .
H12A H 0.293946 0.415069 0.633358 0.096 Uiso 1 1 calc R U . . .
H12B H 0.270382 0.397677 0.562598 0.096 Uiso 1 1 calc R U . . .
H12C H 0.274429 0.458560 0.580448 0.096 Uiso 1 1 calc R U . . .
C122 C 0.3555(3) 0.4259(2) 0.5857(3) 0.0568(19) Uani 1 1 d . . . . .
H12D H 0.354062 0.430143 0.541709 0.068 Uiso 1 1 calc R U . . .
H12E H 0.375205 0.392011 0.599909 0.068 Uiso 1 1 calc R U . . .
C123 C 0.3938(3) 0.4703(2) 0.6229(3) 0.0523(18) Uani 1 1 d . . . . .
H12F H 0.393540 0.467998 0.666572 0.063 Uiso 1 1 calc R U . . .
H12G H 0.435543 0.466700 0.621097 0.063 Uiso 1 1 calc R U . . .
C124 C 0.3690(3) 0.52261(19) 0.5965(3) 0.0396(14) Uani 1 1 d . . . . .
H12H H 0.327283 0.525479 0.598666 0.048 Uiso 1 1 calc R U . . .
H12I H 0.368041 0.523588 0.552349 0.048 Uiso 1 1 calc R U . . .
C125 C 0.3693(3) 0.6177(2) 0.5959(3) 0.0375(14) Uani 1 1 d . . . . .
H12J H 0.367615 0.615723 0.551622 0.045 Uiso 1 1 calc R U . . .
H12K H 0.327755 0.615388 0.598775 0.045 Uiso 1 1 calc R U . . .
C126 C 0.3943(3) 0.6705(2) 0.6202(3) 0.0419(15) Uani 1 1 d . . . . .
H12L H 0.431960 0.676390 0.609021 0.050 Uiso 1 1 calc R U . A 1
H12M H 0.403934 0.670173 0.665741 0.050 Uiso 1 1 calc R U . A 1
C27A C 0.3495(18) 0.7182(11) 0.5941(17) 0.063(8) Uani 0.59(2) 1 d . . P B 1
H27A H 0.312914 0.713765 0.607711 0.076 Uiso 0.59(2) 1 calc R U P B 1
H27B H 0.368710 0.751494 0.611583 0.076 Uiso 0.59(2) 1 calc R U P B 1
C28A C 0.3333(9) 0.7212(5) 0.5285(7) 0.094(8) Uani 0.59(2) 1 d . . P B 1
H28A H 0.368845 0.728919 0.514934 0.140 Uiso 0.59(2) 1 calc R U P B 1
H28B H 0.303759 0.749194 0.514530 0.140 Uiso 0.59(2) 1 calc R U P B 1
H28C H 0.316114 0.687715 0.510920 0.140 Uiso 0.59(2) 1 calc R U P B 1
C27B C 0.361(2) 0.7097(17) 0.580(3) 0.066(13) Uani 0.41(2) 1 d . . P B 2
H27C H 0.363376 0.702602 0.537859 0.079 Uiso 0.41(2) 1 calc R U P B 2
H27D H 0.379941 0.744055 0.592923 0.079 Uiso 0.41(2) 1 calc R U P B 2
C28B C 0.2954(10) 0.7142(7) 0.5777(14) 0.088(11) Uani 0.41(2) 1 d . . P B 2
H28D H 0.273325 0.684561 0.554581 0.132 Uiso 0.41(2) 1 calc R U P B 2
H28E H 0.279220 0.747090 0.557273 0.132 Uiso 0.41(2) 1 calc R U P B 2
H28F H 0.291285 0.713991 0.619773 0.132 Uiso 0.41(2) 1 calc R U P B 2
C129 C 0.3068(3) 0.5746(4) 0.8005(4) 0.093(3) Uani 1 1 d . . . . .
H12S H 0.279067 0.598023 0.771768 0.111 Uiso 1 1 calc R U . . .
H12T H 0.316276 0.589437 0.842221 0.111 Uiso 1 1 calc R U . . .
H12U H 0.288157 0.540150 0.800258 0.111 Uiso 1 1 calc R U . . .
C130 C 0.3630(3) 0.5690(3) 0.7812(3) 0.0586(18) Uani 1 1 d . . . . .
H13A H 0.381524 0.534647 0.795423 0.070 Uiso 1 1 calc R U . . .
H13B H 0.391570 0.596716 0.801424 0.070 Uiso 1 1 calc R U . . .
C131 C 0.3519(3) 0.5730(3) 0.7122(3) 0.0554(18) Uani 1 1 d . . . . .
H13C H 0.325196 0.544186 0.691758 0.067 Uiso 1 1 calc R U . . .
H13D H 0.331934 0.606698 0.697393 0.067 Uiso 1 1 calc R U . . .
C132 C 0.4087(3) 0.5698(2) 0.6963(3) 0.0424(15) Uani 1 1 d . . . . .
H13E H 0.429414 0.537257 0.714453 0.051 Uiso 1 1 calc R U . . .
H13F H 0.433990 0.599713 0.715732 0.051 Uiso 1 1 calc R U . . .
C133 C 0.4684(3) 0.5691(2) 0.6222(3) 0.0478(17) Uani 1 1 d . . . . .
H13G H 0.488434 0.602140 0.639544 0.057 Uiso 1 1 calc R U . . .
H13H H 0.490283 0.539981 0.647754 0.057 Uiso 1 1 calc R U . . .
C134 C 0.4743(3) 0.5629(3) 0.5581(3) 0.065(2) Uani 1 1 d . . . . .
H13I H 0.447214 0.587920 0.530367 0.077 Uiso 1 1 calc R U . . .
H13J H 0.461878 0.526978 0.543249 0.077 Uiso 1 1 calc R U . . .
C135 C 0.5397(4) 0.5725(3) 0.5550(3) 0.068(2) Uani 1 1 d . . . . .
H13K H 0.567771 0.553150 0.588937 0.082 Uiso 1 1 calc R U . . .
H13L H 0.544012 0.558769 0.515502 0.082 Uiso 1 1 calc R U . . .
C136 C 0.5557(4) 0.6307(4) 0.5603(4) 0.093(3) Uani 1 1 d . . . . .
H13M H 0.523530 0.650897 0.532487 0.111 Uiso 1 1 calc R U . . .
H13N H 0.592922 0.636142 0.548883 0.111 Uiso 1 1 calc R U . . .
H13O H 0.561111 0.642392 0.602832 0.111 Uiso 1 1 calc R U . . .
N42 N 0.1123(2) 0.28619(17) 0.3585(2) 0.0423(13) Uani 1 1 d . . . . .
C101 C 0.1871(4) 0.2945(4) 0.1686(4) 0.095(3) Uani 1 1 d . . . . .
H10A H 0.203489 0.330158 0.174583 0.114 Uiso 1 1 calc R U . . .
H10B H 0.173955 0.286498 0.124436 0.114 Uiso 1 1 calc R U . . .
H10C H 0.217928 0.269452 0.189555 0.114 Uiso 1 1 calc R U . . .
C102 C 0.1349(3) 0.2908(3) 0.1950(3) 0.065(2) Uani 1 1 d . . . . .
H10D H 0.112669 0.258098 0.180077 0.078 Uiso 1 1 calc R U . . .
H10E H 0.107706 0.320648 0.179780 0.078 Uiso 1 1 calc R U . . .
C103 C 0.1529(3) 0.2910(3) 0.2647(3) 0.0587(19) Uani 1 1 d . . . . .
H10F H 0.178884 0.260402 0.280398 0.070 Uiso 1 1 calc R U . . .
H10G H 0.175905 0.323178 0.280129 0.070 Uiso 1 1 calc R U . . .
C104 C 0.0991(3) 0.2887(2) 0.2884(3) 0.0443(16) Uani 1 1 d . . . . .
H10H H 0.075246 0.257510 0.270506 0.053 Uiso 1 1 calc R U . . .
H10I H 0.074233 0.320049 0.273442 0.053 Uiso 1 1 calc R U . . .
C105 C 0.0518(3) 0.2840(2) 0.3714(3) 0.0491(17) Uani 1 1 d . . . . .
H10J H 0.029504 0.316397 0.355022 0.059 Uiso 1 1 calc R U . . .
H10K H 0.029093 0.254056 0.348487 0.059 Uiso 1 1 calc R U . . .
C106 C 0.0536(4) 0.2787(3) 0.4388(3) 0.073(2) Uani 1 1 d . . . . .
H10L H 0.068598 0.243355 0.453668 0.088 Uiso 1 1 calc R U . . .
H10M H 0.081565 0.304904 0.463392 0.088 Uiso 1 1 calc R U . . .
C107 C -0.0072(5) 0.2865(4) 0.4478(4) 0.096(3) Uani 1 1 d . . . . .
H10N H -0.007288 0.272265 0.488531 0.115 Uiso 1 1 calc R U . . .
H10O H -0.036722 0.266395 0.415848 0.115 Uiso 1 1 calc R U . . .
C108 C -0.0262(4) 0.3439(5) 0.4442(4) 0.103(3) Uani 1 1 d . . . . .
H10P H -0.000607 0.363072 0.479270 0.124 Uiso 1 1 calc R U . . .
H10Q H -0.067882 0.346212 0.445355 0.124 Uiso 1 1 calc R U . . .
H10R H -0.022506 0.359215 0.405626 0.124 Uiso 1 1 calc R U . . .
C109 C 0.2151(4) 0.4327(3) 0.4201(6) 0.124(5) Uani 1 1 d . . . . .
H10S H 0.229161 0.401793 0.402491 0.149 Uiso 1 1 calc R U . . .
H10T H 0.235647 0.434821 0.464292 0.149 Uiso 1 1 calc R U . . .
H10U H 0.223684 0.464344 0.399429 0.149 Uiso 1 1 calc R U . . .
C110 C 0.1554(4) 0.4289(3) 0.4120(5) 0.095(3) Uani 1 1 d . . . . .
H11A H 0.137551 0.462871 0.395321 0.114 Uiso 1 1 calc R U . . .
H11B H 0.149183 0.425041 0.453435 0.114 Uiso 1 1 calc R U . . .
C111 C 0.1193(3) 0.3863(2) 0.3716(3) 0.0463(16) Uani 1 1 d . . . . .
H11C H 0.078257 0.385987 0.376255 0.056 Uiso 1 1 calc R U . . .
H11D H 0.116527 0.393715 0.327892 0.056 Uiso 1 1 calc R U . . .
C112 C 0.1480(3) 0.3332(2) 0.3893(3) 0.0496(17) Uani 1 1 d . . . . .
H11E H 0.186857 0.332947 0.379577 0.060 Uiso 1 1 calc R U . . .
H11F H 0.156275 0.329017 0.434467 0.060 Uiso 1 1 calc R U . . .
C113 C 0.1498(3) 0.2392(2) 0.3849(3) 0.0552(19) Uani 1 1 d . . . . .
H11G H 0.156519 0.239451 0.430216 0.066 Uiso 1 1 calc R U . . .
H11H H 0.189226 0.243153 0.376967 0.066 Uiso 1 1 calc R U . . .
C114 C 0.1244(3) 0.1861(2) 0.3606(3) 0.063(2) Uani 1 1 d . . . . .
H11I H 0.115806 0.185269 0.315132 0.076 Uiso 1 1 calc R U . . .
H11J H 0.086627 0.179771 0.371384 0.076 Uiso 1 1 calc R U . . .
C115 C 0.1714(5) 0.1422(3) 0.3902(4) 0.100(3) Uani 1 1 d . . . . .
H11K H 0.155542 0.107820 0.372590 0.120 Uiso 1 1 calc R U . . .
H11L H 0.208621 0.148865 0.378453 0.120 Uiso 1 1 calc R U . . .
C116 C 0.1858(6) 0.1389(3) 0.4562(5) 0.150(6) Uani 1 1 d . . . . .
H11M H 0.217481 0.164125 0.474606 0.180 Uiso 1 1 calc R U . . .
H11N H 0.199497 0.103394 0.469504 0.180 Uiso 1 1 calc R U . . .
H11O H 0.150198 0.147071 0.469500 0.180 Uiso 1 1 calc R U . . .
N44 N 0.9256(2) 0.2126(2) 0.8403(2) 0.0522(14) Uani 1 1 d . . . . .
C141 C 0.7416(5) 0.1888(5) 0.6627(5) 0.131(5) Uani 1 1 d . . . . .
H14A H 0.733954 0.152977 0.674369 0.157 Uiso 1 1 calc R U . . .
H14B H 0.728642 0.192104 0.617668 0.157 Uiso 1 1 calc R U . . .
H14C H 0.719382 0.213665 0.680948 0.157 Uiso 1 1 calc R U . . .
C142 C 0.8036(4) 0.1997(4) 0.6845(4) 0.087(3) Uani 1 1 d . . . . .
H14D H 0.811236 0.234628 0.669208 0.104 Uiso 1 1 calc R U . . .
H14E H 0.825618 0.173531 0.666886 0.104 Uiso 1 1 calc R U . . .
C143 C 0.8286(3) 0.1990(3) 0.7551(3) 0.073(2) Uani 1 1 d . . . . .
H14F H 0.809753 0.227127 0.773409 0.087 Uiso 1 1 calc R U . . .
H14G H 0.819436 0.164918 0.771539 0.087 Uiso 1 1 calc R U . . .
C144 C 0.8947(3) 0.2070(3) 0.7719(3) 0.0475(16) Uani 1 1 d . . . . .
H14H H 0.902880 0.238918 0.750674 0.057 Uiso 1 1 calc R U . . .
H14I H 0.912759 0.176982 0.755886 0.057 Uiso 1 1 calc R U . . .
C145 C 0.9917(3) 0.2162(3) 0.8443(3) 0.0472(16) Uani 1 1 d . . . . .
H14J H 1.004213 0.182762 0.829520 0.057 Uiso 1 1 calc R U . . .
H14K H 0.997160 0.244215 0.815972 0.057 Uiso 1 1 calc R U . . .
C146 C 1.0325(3) 0.2275(3) 0.9079(3) 0.0519(17) Uani 1 1 d . . . . .
H14L H 1.024644 0.263242 0.920740 0.062 Uiso 1 1 calc R U . . .
H14M H 1.024154 0.202295 0.937826 0.062 Uiso 1 1 calc R U . . .
C147 C 1.0974(3) 0.2231(3) 0.9084(4) 0.0582(19) Uani 1 1 d . . . . .
H14N H 1.105639 0.186618 0.898077 0.070 Uiso 1 1 calc R U . . .
H14O H 1.104806 0.246403 0.876312 0.070 Uiso 1 1 calc R U . . .
C148 C 1.1389(3) 0.2373(3) 0.9693(4) 0.073(2) Uani 1 1 d . . . . .
H14P H 1.127091 0.271160 0.982691 0.088 Uiso 1 1 calc R U . . .
H14Q H 1.179725 0.239772 0.965516 0.088 Uiso 1 1 calc R U . . .
H14R H 1.137324 0.210317 0.999698 0.088 Uiso 1 1 calc R U . . .
C149 C 0.8432(4) 0.3624(5) 0.8875(6) 0.129(5) Uani 1 1 d . . . . .
H14S H 0.811681 0.352577 0.850397 0.154 Uiso 1 1 calc R U . . .
H14T H 0.835424 0.397770 0.900406 0.154 Uiso 1 1 calc R U . . .
H14U H 0.843612 0.337484 0.920674 0.154 Uiso 1 1 calc R U . . .
C150 C 0.9013(4) 0.3615(4) 0.8740(4) 0.100(3) Uani 1 1 d . . . . .
H15A H 0.933476 0.362503 0.913375 0.120 Uiso 1 1 calc R U . . .
H15B H 0.905109 0.393266 0.850251 0.120 Uiso 1 1 calc R U . . .
C151 C 0.9101(3) 0.3125(3) 0.8371(3) 0.062(2) Uani 1 1 d . . . . .
H15C H 0.880261 0.313482 0.796149 0.074 Uiso 1 1 calc R U . . .
H15D H 0.950189 0.314206 0.830318 0.074 Uiso 1 1 calc R U . . .
C152 C 0.9042(3) 0.2613(3) 0.8672(3) 0.064(2) Uani 1 1 d . . . . .
H15E H 0.861666 0.256206 0.865327 0.077 Uiso 1 1 calc R U . . .
H15F H 0.926837 0.263759 0.911311 0.077 Uiso 1 1 calc R U . . .
C153 C 0.9137(4) 0.1653(4) 0.8768(4) 0.083(3) Uani 1 1 d . . . . .
H15G H 0.933791 0.171374 0.921011 0.100 Uiso 1 1 calc R U . . .
H15H H 0.870207 0.163467 0.872053 0.100 Uiso 1 1 calc R U . . .
C154 C 0.9334(4) 0.1136(4) 0.8592(5) 0.108(4) Uani 1 1 d . . . . .
H15I H 0.977593 0.115301 0.870672 0.130 Uiso 1 1 calc R U . C 3
H15J H 0.920009 0.112646 0.813561 0.130 Uiso 1 1 calc R U . C 3
C15A C 0.9177(6) 0.0574(7) 0.8813(7) 0.049(5) Uani 0.53(2) 1 d . . P D 3
H15K H 0.874089 0.053755 0.874542 0.059 Uiso 0.53(2) 1 calc R U P D 3
H15L H 0.931626 0.029266 0.858468 0.059 Uiso 0.53(2) 1 calc R U P D 3
C16A C 0.9490(8) 0.0549(8) 0.9471(8) 0.069(6) Uani 0.53(2) 1 d . . P D 3
H16A H 0.992216 0.053614 0.952533 0.103 Uiso 0.53(2) 1 calc R U P D 3
H16B H 0.936579 0.023269 0.964933 0.103 Uiso 0.53(2) 1 calc R U P D 3
H16C H 0.939274 0.085944 0.967894 0.103 Uiso 0.53(2) 1 calc R U P D 3
C15B C 0.9150(7) 0.0837(5) 0.9153(8) 0.040(5) Uani 0.47(2) 1 d . . P D 4
H15M H 0.934383 0.099915 0.955801 0.048 Uiso 0.47(2) 1 calc R U P D 4
H15N H 0.871131 0.083358 0.908616 0.048 Uiso 0.47(2) 1 calc R U P D 4
C16B C 0.9389(10) 0.0295(7) 0.9103(13) 0.072(8) Uani 0.47(2) 1 d . . P D 4
H16D H 0.919930 0.015189 0.869219 0.108 Uiso 0.47(2) 1 calc R U P D 4
H16E H 0.930218 0.006721 0.941679 0.108 Uiso 0.47(2) 1 calc R U P D 4
H16F H 0.982238 0.031321 0.916733 0.108 Uiso 0.47(2) 1 calc R U P D 4


_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 N2 1.978(4) 2_655 ?
Co1 N2 1.978(4) . ?
Co1 N1 1.988(4) 2_655 ?
Co1 N1 1.988(4) . ?
F1 C3 1.353(6) . ?
F2 C4 1.344(6) . ?
F3 C5 1.352(7) . ?
F4 C6 1.349(6) . ?
F5 C7 1.341(6) . ?
F6 C10 1.342(7) . ?
F7 C11 1.348(8) . ?
F8 C12 1.345(7) . ?
F9 C13 1.347(7) . ?
F10 C14 1.343(7) . ?
O1 C1 1.227(6) . ?
O2 C8 1.227(5) . ?
N1 C1 1.340(6) . ?
N1 C2 1.407(7) . ?
N2 C8 1.350(6) . ?
N2 C9 1.415(6) . ?
C1 C1 1.562(10) 2_655 ?
C2 C3 1.375(7) . ?
C2 C7 1.387(7) . ?
C3 C4 1.373(8) . ?
C4 C5 1.376(8) . ?
C5 C6 1.353(8) . ?
C6 C7 1.384(8) . ?
C8 C8 1.537(9) 2_655 ?
C9 C10 1.367(8) . ?
C9 C14 1.390(8) . ?
C10 C11 1.378(9) . ?
C11 C12 1.360(10) . ?
C12 C13 1.357(9) . ?
C13 C14 1.375(8) . ?
Co2 N11 1.992(4) . ?
Co2 N11 1.992(4) 2_756 ?
Co2 N12 1.994(4) 2_756 ?
Co2 N12 1.994(4) . ?
F11 C23 1.343(7) . ?
F12 C24 1.331(7) . ?
F13 C25 1.350(7) . ?
F14 C26 1.348(7) . ?
F15 C27 1.338(7) . ?
F16 C30 1.335(6) . ?
F17 C31 1.336(7) . ?
F18 C32 1.355(7) . ?
F19 C33 1.351(7) . ?
F20 C34 1.343(7) . ?
O11 C21 1.238(6) . ?
O12 C28 1.226(6) . ?
N11 C21 1.340(6) . ?
N11 C22 1.404(7) . ?
N12 C28 1.356(6) . ?
N12 C29 1.415(7) . ?
C21 C21 1.551(11) 2_756 ?
C22 C23 1.371(8) . ?
C22 C27 1.405(8) . ?
C23 C24 1.386(9) . ?
C24 C25 1.376(9) . ?
C25 C26 1.363(9) . ?
C26 C27 1.369(8) . ?
C28 C28 1.526(10) 2_756 ?
C29 C34 1.374(8) . ?
C29 C30 1.396(8) . ?
C30 C31 1.379(8) . ?
C31 C32 1.382(9) . ?
C32 C33 1.350(9) . ?
C33 C34 1.388(9) . ?
Co3 N22 1.988(5) . ?
Co3 N22 1.988(5) 2 ?
Co3 N21 1.991(4) 2 ?
Co3 N21 1.991(4) . ?
F21 C43 1.327(10) . ?
F22 C44 1.372(12) . ?
F23 C45 1.332(9) . ?
F24 C46 1.356(12) . ?
F25 C47 1.371(9) . ?
F26 C50 1.351(7) . ?
F27 C51 1.343(7) . ?
F28 C52 1.356(8) . ?
F29 C53 1.328(8) . ?
F30 C54 1.346(7) . ?
O21 C41 1.234(6) . ?
O22 C48 1.232(7) . ?
N21 C41 1.343(7) . ?
N21 C42 1.401(7) . ?
N22 C48 1.353(7) . ?
N22 C49 1.418(8) . ?
C41 C41 1.531(12) 2 ?
C42 C47 1.369(10) . ?
C42 C43 1.422(11) . ?
C43 C44 1.365(12) . ?
C44 C45 1.372(17) . ?
C45 C46 1.365(16) . ?
C46 C47 1.366(11) . ?
C48 C48 1.535(15) 2 ?
C49 C50 1.375(8) . ?
C49 C54 1.382(9) . ?
C50 C51 1.384(9) . ?
C51 C52 1.363(10) . ?
C52 C53 1.349(9) . ?
C53 C54 1.383(10) . ?
Co4 N32 1.995(4) . ?
Co4 N32 1.995(4) 2_656 ?
Co4 N31 2.012(4) . ?
Co4 N31 2.012(4) 2_656 ?
F31 C64 1.335(6) . ?
F32 C65 1.351(6) . ?
F33 C66 1.345(6) . ?
F34 C67 1.334(6) . ?
F35 C68 1.346(6) . ?
F36 C70 1.329(7) . ?
F37 C71 1.341(8) . ?
F38 C72 1.340(8) . ?
F39 C73 1.349(8) . ?
F40 C74 1.338(7) . ?
O31 C61 1.227(6) . ?
O32 C62 1.234(6) . ?
N31 C61 1.344(6) . ?
N31 C63 1.411(7) . ?
N32 C62 1.348(7) . ?
N32 C69 1.399(7) . ?
C61 C61 1.539(11) 2_656 ?
C62 C62 1.529(11) 2_656 ?
C63 C68 1.383(7) . ?
C63 C64 1.388(8) . ?
C64 C65 1.382(8) . ?
C65 C66 1.356(9) . ?
C66 C67 1.369(8) . ?
C67 C68 1.383(8) . ?
C69 C74 1.376(8) . ?
C69 C70 1.405(8) . ?
C70 C71 1.374(9) . ?
C71 C72 1.355(10) . ?
C72 C73 1.365(11) . ?
C73 C74 1.379(10) . ?
N41 C93 1.513(7) . ?
N41 C85 1.518(7) . ?
N41 C84 1.521(7) . ?
N41 C92 1.527(7) . ?
C81 C82 1.520(9) . ?
C82 C83 1.516(8) . ?
C83 C84 1.514(8) . ?
C85 C86 1.509(9) . ?
C86 C87 1.533(9) . ?
C87 C88 1.485(10) . ?
C89 C90 1.491(10) . ?
C90 C91 1.538(8) . ?
C91 C92 1.507(8) . ?
C93 C94 1.498(10) . ?
C94 C95 1.590(10) . ?
C95 C96 1.422(12) . ?
N43 C132 1.501(7) . ?
N43 C124 1.523(6) . ?
N43 C125 1.530(7) . ?
N43 C133 1.552(8) . ?
C121 C122 1.490(10) . ?
C122 C123 1.536(8) . ?
C123 C124 1.509(7) . ?
C125 C126 1.509(7) . ?
C126 C27B 1.43(6) . ?
C126 C27A 1.61(3) . ?
C27A C28A 1.42(4) . ?
C27B C28B 1.51(6) . ?
C129 C130 1.500(10) . ?
C130 C131 1.510(9) . ?
C131 C132 1.467(9) . ?
C133 C134 1.499(9) . ?
C134 C135 1.563(10) . ?
C135 C136 1.527(11) . ?
N42 C113 1.505(7) . ?
N42 C112 1.513(7) . ?
N42 C105 1.519(8) . ?
N42 C104 1.526(7) . ?
C101 C102 1.499(11) . ?
C102 C103 1.512(10) . ?
C103 C104 1.494(9) . ?
C105 C106 1.515(9) . ?
C106 C107 1.499(12) . ?
C107 C108 1.525(13) . ?
C109 C110 1.356(11) . ?
C110 C111 1.514(9) . ?
C111 C112 1.513(8) . ?
C113 C114 1.518(8) . ?
C114 C115 1.580(10) . ?
C115 C116 1.435(13) . ?
N44 C144 1.517(8) . ?
N44 C145 1.519(8) . ?
N44 C152 1.526(9) . ?
N44 C153 1.530(9) . ?
C141 C142 1.418(12) . ?
C142 C143 1.537(10) . ?
C143 C144 1.495(9) . ?
C145 C146 1.513(9) . ?
C146 C147 1.512(9) . ?
C147 C148 1.488(10) . ?
C149 C150 1.470(12) . ?
C150 C151 1.547(10) . ?
C151 C152 1.495(10) . ?
C153 C154 1.485(14) . ?
C154 C15A 1.593(16) . ?
C154 C15B 1.636(15) . ?
C15A C16A 1.46(3) . ?
C15B C16B 1.51(3) . ?

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 Co1 N2 82.3(2) 2_655 . ?
N2 Co1 N1 125.46(17) 2_655 2_655 ?
N2 Co1 N1 123.53(17) . 2_655 ?
N2 Co1 N1 123.53(17) 2_655 . ?
N2 Co1 N1 125.45(17) . . ?
N1 Co1 N1 82.5(2) 2_655 . ?
C1 N1 C2 115.8(4) . . ?
C1 N1 Co1 115.5(3) . . ?
C2 N1 Co1 128.6(3) . . ?
C8 N2 C9 116.0(4) . . ?
C8 N2 Co1 115.5(3) . . ?
C9 N2 Co1 128.0(3) . . ?
O1 C1 N1 127.6(5) . . ?
O1 C1 C1 119.1(3) . 2_655 ?
N1 C1 C1 113.3(3) . 2_655 ?
C3 C2 C7 115.6(5) . . ?
C3 C2 N1 121.8(5) . . ?
C7 C2 N1 122.5(5) . . ?
F1 C3 C4 117.7(5) . . ?
F1 C3 C2 119.1(5) . . ?
C4 C3 C2 123.2(5) . . ?
F2 C4 C3 120.5(5) . . ?
F2 C4 C5 120.2(5) . . ?
C3 C4 C5 119.3(5) . . ?
F3 C5 C6 119.9(6) . . ?
F3 C5 C4 120.4(6) . . ?
C6 C5 C4 119.6(5) . . ?
F4 C6 C5 120.4(5) . . ?
F4 C6 C7 119.4(5) . . ?
C5 C6 C7 120.1(5) . . ?
F5 C7 C6 118.0(5) . . ?
F5 C7 C2 119.9(5) . . ?
C6 C7 C2 122.1(5) . . ?
O2 C8 N2 127.3(4) . . ?
O2 C8 C8 119.5(3) . 2_655 ?
N2 C8 C8 113.2(3) . 2_655 ?
C10 C9 C14 116.2(5) . . ?
C10 C9 N2 124.0(5) . . ?
C14 C9 N2 119.8(5) . . ?
F6 C10 C9 119.5(5) . . ?
F6 C10 C11 118.8(5) . . ?
C9 C10 C11 121.7(6) . . ?
F7 C11 C12 119.8(6) . . ?
F7 C11 C10 119.3(7) . . ?
C12 C11 C10 120.9(6) . . ?
F8 C12 C13 121.3(7) . . ?
F8 C12 C11 119.7(7) . . ?
C13 C12 C11 119.0(6) . . ?
F9 C13 C12 119.7(6) . . ?
F9 C13 C14 120.2(6) . . ?
C12 C13 C14 120.1(6) . . ?
F10 C14 C13 118.3(5) . . ?
F10 C14 C9 119.5(5) . . ?
C13 C14 C9 122.1(6) . . ?
N11 Co2 N11 82.4(2) . 2_756 ?
N11 Co2 N12 124.92(17) . 2_756 ?
N11 Co2 N12 124.09(19) 2_756 2_756 ?
N11 Co2 N12 124.09(19) . . ?
N11 Co2 N12 124.92(17) 2_756 . ?
N12 Co2 N12 82.3(2) 2_756 . ?
C21 N11 C22 116.5(4) . . ?
C21 N11 Co2 115.2(4) . . ?
C22 N11 Co2 128.3(3) . . ?
C28 N12 C29 116.1(4) . . ?
C28 N12 Co2 115.0(3) . . ?
C29 N12 Co2 128.9(3) . . ?
O11 C21 N11 127.2(5) . . ?
O11 C21 C21 119.2(3) . 2_756 ?
N11 C21 C21 113.6(3) . 2_756 ?
C23 C22 N11 121.3(5) . . ?
C23 C22 C27 116.6(5) . . ?
N11 C22 C27 122.0(5) . . ?
F11 C23 C22 119.4(5) . . ?
F11 C23 C24 118.5(6) . . ?
C22 C23 C24 122.1(6) . . ?
F12 C24 C25 120.5(6) . . ?
F12 C24 C23 120.0(6) . . ?
C25 C24 C23 119.4(6) . . ?
F13 C25 C26 119.8(6) . . ?
F13 C25 C24 120.1(6) . . ?
C26 C25 C24 120.1(6) . . ?
F14 C26 C25 120.1(6) . . ?
F14 C26 C27 120.0(6) . . ?
C25 C26 C27 119.9(6) . . ?
F15 C27 C26 118.5(5) . . ?
F15 C27 C22 119.7(5) . . ?
C26 C27 C22 121.8(6) . . ?
O12 C28 N12 126.6(5) . . ?
O12 C28 C28 119.5(3) . 2_756 ?
N12 C28 C28 113.9(3) . 2_756 ?
C34 C29 C30 116.2(5) . . ?
C34 C29 N12 120.7(5) . . ?
C30 C29 N12 123.0(5) . . ?
F16 C30 C31 118.0(6) . . ?
F16 C30 C29 119.7(5) . . ?
C31 C30 C29 122.3(6) . . ?
F17 C31 C30 121.2(6) . . ?
F17 C31 C32 119.8(6) . . ?
C30 C31 C32 119.0(6) . . ?
C33 C32 F18 120.3(6) . . ?
C33 C32 C31 120.3(6) . . ?
F18 C32 C31 119.3(7) . . ?
C32 C33 F19 120.7(6) . . ?
C32 C33 C34 119.9(6) . . ?
F19 C33 C34 119.3(6) . . ?
F20 C34 C29 119.3(5) . . ?
F20 C34 C33 118.5(5) . . ?
C29 C34 C33 122.2(6) . . ?
N22 Co3 N22 82.6(3) . 2 ?
N22 Co3 N21 120.57(19) . 2 ?
N22 Co3 N21 128.6(2) 2 2 ?
N22 Co3 N21 128.6(2) . . ?
N22 Co3 N21 120.57(19) 2 . ?
N21 Co3 N21 82.2(3) 2 . ?
C41 N21 C42 115.7(5) . . ?
C41 N21 Co3 114.9(4) . . ?
C42 N21 Co3 129.1(4) . . ?
C48 N22 C49 115.5(5) . . ?
C48 N22 Co3 114.9(5) . . ?
C49 N22 Co3 129.6(4) . . ?
O21 C41 N21 126.7(5) . . ?
O21 C41 C41 119.6(3) . 2 ?
N21 C41 C41 113.7(3) . 2 ?
C47 C42 N21 121.2(7) . . ?
C47 C42 C43 116.2(7) . . ?
N21 C42 C43 122.5(7) . . ?
F21 C43 C44 120.4(9) . . ?
F21 C43 C42 119.9(6) . . ?
C44 C43 C42 119.6(10) . . ?
C43 C44 F22 117.9(12) . . ?
C43 C44 C45 122.2(11) . . ?
F22 C44 C45 119.8(10) . . ?
F23 C45 C46 119.9(13) . . ?
F23 C45 C44 121.6(13) . . ?
C46 C45 C44 118.5(8) . . ?
F24 C46 C45 121.0(9) . . ?
F24 C46 C47 119.0(11) . . ?
C45 C46 C47 120.0(10) . . ?
C46 C47 C42 123.4(9) . . ?
C46 C47 F25 118.0(9) . . ?
C42 C47 F25 118.6(6) . . ?
O22 C48 N22 126.4(7) . . ?
O22 C48 C48 119.8(4) . 2 ?
N22 C48 C48 113.7(4) . 2 ?
C50 C49 C54 115.1(6) . . ?
C50 C49 N22 123.3(6) . . ?
C54 C49 N22 121.7(6) . . ?
F26 C50 C49 118.9(6) . . ?
F26 C50 C51 118.3(5) . . ?
C49 C50 C51 122.8(6) . . ?
F27 C51 C52 120.7(7) . . ?
F27 C51 C50 119.8(6) . . ?
C52 C51 C50 119.5(6) . . ?
C53 C52 F28 120.5(7) . . ?
C53 C52 C51 120.2(7) . . ?
F28 C52 C51 119.3(6) . . ?
F29 C53 C52 120.6(8) . . ?
F29 C53 C54 120.1(6) . . ?
C52 C53 C54 119.3(7) . . ?
F30 C54 C49 118.4(7) . . ?
F30 C54 C53 118.5(7) . . ?
C49 C54 C53 123.1(6) . . ?
N32 Co4 N32 81.5(3) . 2_656 ?
N32 Co4 N31 134.56(17) . . ?
N32 Co4 N31 116.51(17) 2_656 . ?
N32 Co4 N31 116.52(17) . 2_656 ?
N32 Co4 N31 134.56(17) 2_656 2_656 ?
N31 Co4 N31 81.4(2) . 2_656 ?
C61 N31 C63 116.2(4) . . ?
C61 N31 Co4 115.5(4) . . ?
C63 N31 Co4 128.2(3) . . ?
C62 N32 C69 117.2(4) . . ?
C62 N32 Co4 115.5(4) . . ?
C69 N32 Co4 127.0(3) . . ?
O31 C61 N31 126.6(5) . . ?
O31 C61 C61 119.6(3) . 2_656 ?
N31 C61 C61 113.8(3) . 2_656 ?
O32 C62 N32 126.8(5) . . ?
O32 C62 C62 119.8(3) . 2_656 ?
N32 C62 C62 113.3(3) . 2_656 ?
C68 C63 C64 115.9(5) . . ?
C68 C63 N31 122.8(5) . . ?
C64 C63 N31 121.1(5) . . ?
F31 C64 C65 118.1(5) . . ?
F31 C64 C63 119.8(5) . . ?
C65 C64 C63 122.2(5) . . ?
F32 C65 C66 119.8(6) . . ?
F32 C65 C64 120.2(6) . . ?
C66 C65 C64 120.0(5) . . ?
F33 C66 C65 120.2(6) . . ?
F33 C66 C67 119.8(6) . . ?
C65 C66 C67 120.0(5) . . ?
F34 C67 C66 119.7(5) . . ?
F34 C67 C68 120.7(6) . . ?
C66 C67 C68 119.5(5) . . ?
F35 C68 C67 117.8(5) . . ?
F35 C68 C63 119.7(5) . . ?
C67 C68 C63 122.4(5) . . ?
C74 C69 N32 124.1(6) . . ?
C74 C69 C70 115.4(6) . . ?
N32 C69 C70 120.3(5) . . ?
F36 C70 C71 117.7(6) . . ?
F36 C70 C69 119.3(5) . . ?
C71 C70 C69 123.0(6) . . ?
F37 C71 C72 119.7(7) . . ?
F37 C71 C70 120.7(6) . . ?
C72 C71 C70 119.5(7) . . ?
F38 C72 C71 120.9(8) . . ?
F38 C72 C73 119.8(8) . . ?
C71 C72 C73 119.3(7) . . ?
F39 C73 C72 119.3(7) . . ?
F39 C73 C74 119.4(7) . . ?
C72 C73 C74 121.3(7) . . ?
F40 C74 C69 119.2(6) . . ?
F40 C74 C73 119.3(6) . . ?
C69 C74 C73 121.5(6) . . ?
C93 N41 C85 111.5(5) . . ?
C93 N41 C84 111.6(5) . . ?
C85 N41 C84 106.8(4) . . ?
C93 N41 C92 104.9(4) . . ?
C85 N41 C92 111.7(4) . . ?
C84 N41 C92 110.4(5) . . ?
C83 C82 C81 112.6(6) . . ?
C84 C83 C82 110.8(5) . . ?
C83 C84 N41 115.5(5) . . ?
C86 C85 N41 116.5(5) . . ?
C85 C86 C87 111.5(5) . . ?
C88 C87 C86 114.1(6) . . ?
C89 C90 C91 114.3(6) . . ?
C92 C91 C90 111.9(5) . . ?
C91 C92 N41 115.0(4) . . ?
C94 C93 N41 115.4(5) . . ?
C93 C94 C95 105.4(6) . . ?
C96 C95 C94 107.4(8) . . ?
C132 N43 C124 111.1(4) . . ?
C132 N43 C125 112.0(4) . . ?
C124 N43 C125 105.2(4) . . ?
C132 N43 C133 107.2(4) . . ?
C124 N43 C133 110.2(4) . . ?
C125 N43 C133 111.2(4) . . ?
C121 C122 C123 114.1(6) . . ?
C124 C123 C122 109.6(5) . . ?
C123 C124 N43 114.8(4) . . ?
C126 C125 N43 115.8(4) . . ?
C27B C126 C125 108(2) . . ?
C125 C126 C27A 113.4(15) . . ?
C28A C27A C126 112.3(19) . . ?
C126 C27B C28B 116(4) . . ?
C129 C130 C131 112.4(6) . . ?
C132 C131 C130 110.0(6) . . ?
C131 C132 N43 115.6(5) . . ?
C134 C133 N43 116.3(5) . . ?
C133 C134 C135 112.3(6) . . ?
C136 C135 C134 111.8(7) . . ?
C113 N42 C112 105.3(4) . . ?
C113 N42 C105 111.2(5) . . ?
C112 N42 C105 111.1(5) . . ?
C113 N42 C104 111.8(5) . . ?
C112 N42 C104 111.7(5) . . ?
C105 N42 C104 105.7(4) . . ?
C101 C102 C103 113.2(7) . . ?
C104 C103 C102 110.8(6) . . ?
C103 C104 N42 115.1(5) . . ?
C106 C105 N42 115.3(5) . . ?
C107 C106 C105 111.1(6) . . ?
C106 C107 C108 113.2(8) . . ?
C109 C110 C111 120.8(9) . . ?
C112 C111 C110 110.6(5) . . ?
N42 C112 C111 116.2(5) . . ?
N42 C113 C114 116.3(5) . . ?
C113 C114 C115 109.0(6) . . ?
C116 C115 C114 114.4(9) . . ?
C144 N44 C145 104.7(5) . . ?
C144 N44 C152 111.5(5) . . ?
C145 N44 C152 111.4(5) . . ?
C144 N44 C153 111.6(6) . . ?
C145 N44 C153 110.5(5) . . ?
C152 N44 C153 107.4(6) . . ?
C141 C142 C143 114.4(8) . . ?
C144 C143 C142 109.1(6) . . ?
C143 C144 N44 115.8(5) . . ?
C146 C145 N44 115.3(5) . . ?
C147 C146 C145 110.9(6) . . ?
C148 C147 C146 112.4(6) . . ?
C149 C150 C151 113.1(8) . . ?
C152 C151 C150 114.7(7) . . ?
C151 C152 N44 116.6(5) . . ?
C154 C153 N44 116.0(7) . . ?
C153 C154 C15A 126.8(10) . . ?
C153 C154 C15B 92.2(9) . . ?
C16A C15A C154 105.4(14) . . ?
C16B C15B C154 100.8(14) . . ?

_refine_diff_density_max         0.784
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.080

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5-sg41
_database_code_depnum_ccdc_archive 'CCDC 2240417'
loop_
_audit_author_name
_audit_author_address
'Sebastian Dechert'
;University of Goettingen
Germany
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 F20 N4 O4 Zn 2-, 2(C24 H20 P +)'
_chemical_formula_sum            'C76 H40 F20 N4 O4 P2 Zn'
_chemical_formula_weight         1580.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5633(7)
_cell_length_b                   15.7822(8)
_cell_length_c                   16.1274(8)
_cell_angle_alpha                71.806(4)
_cell_angle_beta                 82.645(4)
_cell_angle_gamma                68.825(4)
_cell_volume                     3283.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    45577
_cell_measurement_theta_min      1.329
_cell_measurement_theta_max      26.871

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.537
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7762
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45577
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.329
_diffrn_reflns_theta_max         26.871
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13939
_reflns_number_gt                9685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+11.4374P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13939
_refine_ls_number_parameters     1464
_refine_ls_number_restraints     1024
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.1592
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.75069(4) 0.24513(4) 0.75574(4) 0.02886(12) Uani 1 1 d . . . . .
F1 F 0.7750(3) 0.5056(2) 0.7537(2) 0.0282(8) Uani 0.648(2) 1 d D . P A 1
F2 F 0.9360(5) 0.5362(5) 0.7780(4) 0.0428(15) Uani 0.648(2) 1 d D . P A 1
F3 F 1.0872(3) 0.3934(3) 0.8741(3) 0.0463(11) Uani 0.648(2) 1 d D . P A 1
F4 F 1.0708(5) 0.2194(5) 0.9490(4) 0.0432(14) Uani 0.648(2) 1 d D . P A 1
F5 F 0.9046(3) 0.1887(3) 0.9306(3) 0.0306(10) Uani 0.648(2) 1 d D . P A 1
F6 F 0.5793(4) 0.3467(3) 0.5869(3) 0.0345(11) Uani 0.648(2) 1 d D . P A 1
F7 F 0.4517(6) 0.2983(7) 0.5235(5) 0.060(2) Uani 0.648(2) 1 d D . P A 1
F8 F 0.3356(3) 0.2076(4) 0.6342(4) 0.0645(15) Uani 0.648(2) 1 d D . P A 1
F9 F 0.3549(6) 0.1639(8) 0.8043(12) 0.053(2) Uani 0.648(2) 1 d D . P A 1
F10 F 0.4868(3) 0.2078(3) 0.8738(3) 0.0321(8) Uani 0.648(2) 1 d D . P A 1
O1 O 0.6391(3) 0.4528(3) 0.8730(3) 0.0229(8) Uani 0.648(2) 1 d D . P A 1
O2 O 0.4906(7) 0.3937(9) 0.8438(14) 0.026(2) Uani 0.648(2) 1 d D . P A 1
N1 N 0.7509(3) 0.3259(3) 0.8297(3) 0.0186(9) Uani 0.648(2) 1 d D . P A 1
N2 N 0.6052(3) 0.3068(3) 0.7625(3) 0.0167(9) Uani 0.648(2) 1 d D . P A 1
C1 C 0.6594(4) 0.3848(4) 0.8441(4) 0.0175(10) Uani 0.648(2) 1 d D . P A 1
C2 C 0.5740(5) 0.3625(5) 0.8145(7) 0.020(2) Uani 0.648(2) 1 d D . P A 1
C3 C 0.8317(4) 0.3469(4) 0.8449(4) 0.0198(11) Uani 0.648(2) 1 d D . P A 1
C4 C 0.8429(5) 0.4337(5) 0.8087(5) 0.0236(14) Uani 0.648(2) 1 d D . P A 1
C5 C 0.9269(4) 0.4517(4) 0.8165(4) 0.0263(12) Uani 0.648(2) 1 d D . P A 1
C6 C 1.0039(4) 0.3783(5) 0.8652(4) 0.0314(13) Uani 0.648(2) 1 d D . P A 1
C7 C 0.9957(4) 0.2908(5) 0.9018(4) 0.0303(13) Uani 0.648(2) 1 d D . P A 1
C8 C 0.9115(4) 0.2755(4) 0.8928(4) 0.0236(11) Uani 0.648(2) 1 d D . P A 1
C9 C 0.5343(4) 0.2822(4) 0.7330(3) 0.0194(10) Uani 0.648(2) 1 d D . P A 1
C10 C 0.5260(4) 0.3008(4) 0.6433(4) 0.0248(11) Uani 0.648(2) 1 d D . P A 1
C11 C 0.4588(5) 0.2759(5) 0.6100(4) 0.0356(14) Uani 0.648(2) 1 d D . P A 1
C12 C 0.4005(5) 0.2324(5) 0.6657(5) 0.0404(15) Uani 0.648(2) 1 d D . P A 1
C13 C 0.4083(5) 0.2112(5) 0.7546(5) 0.0356(14) Uani 0.648(2) 1 d D . P A 1
C14 C 0.4773(6) 0.2343(5) 0.7881(6) 0.0258(16) Uani 0.648(2) 1 d D . P A 1
F1B F 0.7576(9) 0.4711(10) 0.5628(7) 0.086(3) Uani 0.352(2) 1 d D . P A 2
F2B F 0.8898(13) 0.5530(11) 0.5056(8) 0.116(5) Uani 0.352(2) 1 d D . P A 2
F3B F 1.0029(10) 0.5656(11) 0.6246(11) 0.126(6) Uani 0.352(2) 1 d D . P A 2
F4B F 0.9649(14) 0.5048(15) 0.7955(12) 0.113(8) Uani 0.352(2) 1 d D . P A 2
F5B F 0.8372(10) 0.4110(11) 0.8554(7) 0.093(4) Uani 0.352(2) 1 d D . P A 2
F6B F 0.4396(6) 0.2984(7) 0.7645(6) 0.062(2) Uani 0.352(2) 1 d D . P A 2
F7B F 0.3605(14) 0.161(2) 0.820(3) 0.077(7) Uani 0.352(2) 1 d D . P A 2
F8B F 0.4745(11) -0.0191(10) 0.9033(8) 0.106(5) Uani 0.352(2) 1 d D . P A 2
F9B F 0.6525(12) -0.0513(8) 0.9562(9) 0.099(4) Uani 0.352(2) 1 d D . P A 2
F10B F 0.7295(7) 0.0890(8) 0.9200(8) 0.068(3) Uani 0.352(2) 1 d D . P A 2
O1B O 0.6209(9) 0.4988(8) 0.8088(10) 0.074(4) Uani 0.352(2) 1 d D . P A 2
O2B O 0.5019(13) 0.387(2) 0.860(3) 0.039(8) Uani 0.352(2) 1 d D . P A 2
N1B N 0.7225(8) 0.3911(8) 0.7390(8) 0.054(3) Uani 0.352(2) 1 d D . P A 2
N2B N 0.6285(9) 0.2709(7) 0.8170(9) 0.052(3) Uani 0.352(2) 1 d D . P A 2
C1B C 0.6474(9) 0.4221(9) 0.7935(11) 0.052(4) Uani 0.352(2) 1 d D . P A 2
C2B C 0.5851(10) 0.3545(11) 0.8311(17) 0.020(2) Uani 0.352(2) 1 d D . P A 2
C3B C 0.7877(9) 0.4418(10) 0.7115(7) 0.062(3) Uani 0.352(2) 1 d D . P A 2
C4B C 0.8080(11) 0.4757(11) 0.6245(8) 0.067(4) Uani 0.352(2) 1 d D . P A 2
C5B C 0.8754(13) 0.5214(17) 0.5909(9) 0.089(5) Uani 0.352(2) 1 d D . P A 2
C6B C 0.9285(12) 0.5308(13) 0.6509(9) 0.091(5) Uani 0.352(2) 1 d D . P A 2
C7B C 0.9109(11) 0.4978(12) 0.7376(9) 0.084(4) Uani 0.352(2) 1 d D . P A 2
C8B C 0.8458(17) 0.4503(19) 0.7689(9) 0.080(6) Uani 0.352(2) 1 d D . P A 2
C9B C 0.5851(7) 0.2000(7) 0.8452(7) 0.044(3) Uani 0.352(2) 1 d D . P A 2
C10B C 0.4916(10) 0.2158(9) 0.8174(14) 0.054(4) Uani 0.352(2) 1 d D . P A 2
C11B C 0.4538(9) 0.1416(9) 0.8394(10) 0.066(4) Uani 0.352(2) 1 d D . P A 2
C12B C 0.5098(10) 0.0535(9) 0.8850(10) 0.071(4) Uani 0.352(2) 1 d D . P A 2
C13B C 0.6020(10) 0.0351(9) 0.9133(10) 0.066(4) Uani 0.352(2) 1 d D . P A 2
C14B C 0.6398(9) 0.1098(8) 0.8930(9) 0.054(3) Uani 0.352(2) 1 d D . P A 2
F11 F 0.7712(3) 0.4101(3) 0.5822(2) 0.0301(8) Uani 0.650(2) 1 d D . P A 3
F12 F 0.8422(4) 0.5526(3) 0.5418(3) 0.0450(12) Uani 0.650(2) 1 d D . P A 3
F13 F 1.0264(4) 0.5204(3) 0.5958(3) 0.0460(12) Uani 0.650(2) 1 d D . P A 3
F14 F 1.1350(10) 0.3435(11) 0.6897(5) 0.049(3) Uani 0.650(2) 1 d D . P A 3
F15 F 1.0616(3) 0.2020(3) 0.7350(2) 0.0288(8) Uani 0.650(2) 1 d D . P A 3
F16 F 0.6655(3) 0.0854(3) 0.6469(3) 0.0402(11) Uani 0.650(2) 1 d D . P A 3
F17 F 0.5309(6) -0.0006(5) 0.7026(7) 0.073(3) Uani 0.650(2) 1 d D . P A 3
F18 F 0.5013(3) -0.0710(3) 0.8805(4) 0.0681(18) Uani 0.650(2) 1 d D . P A 3
F19 F 0.6074(4) -0.0499(3) 0.9953(3) 0.0537(13) Uani 0.650(2) 1 d D . P A 3
F20 F 0.7439(3) 0.0334(3) 0.9368(3) 0.0405(11) Uani 0.650(2) 1 d D . P A 3
O11 O 0.9947(5) 0.1177(7) 0.6340(5) 0.0232(18) Uani 0.650(2) 1 d D . P A 3
O12 O 0.8801(3) 0.0018(3) 0.6891(3) 0.0246(9) Uani 0.650(2) 1 d D . P A 3
N11 N 0.8688(3) 0.2318(3) 0.6828(3) 0.0151(8) Uani 0.650(2) 1 d D . P A 3
N12 N 0.7788(3) 0.1088(3) 0.7605(3) 0.0186(9) Uani 0.650(2) 1 d D . P A 3
C21 C 0.9153(6) 0.1451(10) 0.6707(11) 0.019(2) Uani 0.650(2) 1 d D . P A 3
C22 C 0.8559(4) 0.0760(4) 0.7096(4) 0.0195(11) Uani 0.650(2) 1 d D . P A 3
C23 C 0.9154(4) 0.2988(3) 0.6560(3) 0.0180(10) Uani 0.650(2) 1 d D . P A 3
C24 C 0.8634(4) 0.3915(4) 0.6077(4) 0.0216(11) Uani 0.650(2) 1 d D . P A 3
C25 C 0.8990(5) 0.4641(4) 0.5882(4) 0.0306(14) Uani 0.650(2) 1 d D . P A 3
C26 C 0.9911(5) 0.4490(4) 0.6141(4) 0.0296(13) Uani 0.650(2) 1 d D . P A 3
C27 C 1.0457(4) 0.3589(4) 0.6615(4) 0.0287(12) Uani 0.650(2) 1 d D . P A 3
C28 C 1.0081(5) 0.2872(5) 0.6812(5) 0.0231(14) Uani 0.650(2) 1 d D . P A 3
C29 C 0.7131(4) 0.0583(3) 0.7893(4) 0.0213(11) Uani 0.650(2) 1 d D . P A 3
C30 C 0.6571(5) 0.0473(5) 0.7328(5) 0.0275(16) Uani 0.650(2) 1 d D . P A 3
C31 C 0.5843(5) 0.0045(5) 0.7627(5) 0.0426(15) Uani 0.650(2) 1 d D . P A 3
C32 C 0.5691(5) -0.0283(5) 0.8519(6) 0.0450(16) Uani 0.650(2) 1 d D . P A 3
C33 C 0.6221(6) -0.0176(5) 0.9079(5) 0.0394(17) Uani 0.650(2) 1 d D . P A 3
C34 C 0.6944(4) 0.0232(4) 0.8782(4) 0.0287(12) Uani 0.650(2) 1 d D . P A 3
F11B F 1.0133(8) 0.2906(7) 0.6274(6) 0.060(2) Uani 0.350(2) 1 d D . P A 4
F12B F 1.143(2) 0.337(2) 0.6899(13) 0.070(7) Uani 0.350(2) 1 d D . P A 4
F13B F 1.1655(9) 0.2903(10) 0.8667(9) 0.101(4) Uani 0.350(2) 1 d D . P A 4
F14B F 1.0553(13) 0.1923(12) 0.9791(8) 0.074(4) Uani 0.350(2) 1 d D . P A 4
F15B F 0.9211(10) 0.1505(10) 0.9147(7) 0.067(4) Uani 0.350(2) 1 d D . P A 4
F16B F 0.5953(9) 0.3121(7) 0.5710(8) 0.062(3) Uani 0.350(2) 1 d D . P A 4
F17B F 0.4298(10) 0.2836(12) 0.5499(11) 0.063(4) Uani 0.350(2) 1 d D . P A 4
F18B F 0.4141(7) 0.1066(9) 0.6248(7) 0.079(3) Uani 0.350(2) 1 d D . P A 4
F19B F 0.5597(11) -0.0337(9) 0.7212(9) 0.066(4) Uani 0.350(2) 1 d D . P A 4
F20B F 0.7257(7) -0.0075(7) 0.7479(5) 0.060(2) Uani 0.350(2) 1 d D . P A 4
O11B O 1.0091(8) 0.1063(14) 0.6571(9) 0.023(3) Uani 0.350(2) 1 d D . P A 4
O12B O 0.8665(8) 0.0427(8) 0.6286(8) 0.056(3) Uani 0.350(2) 1 d D . P A 4
N11B N 0.8920(8) 0.1942(9) 0.7389(8) 0.048(3) Uani 0.350(2) 1 d D . P A 4
N12B N 0.7531(6) 0.1712(7) 0.6689(7) 0.042(2) Uani 0.350(2) 1 d D . P A 4
C21B C 0.9261(10) 0.1359(19) 0.687(2) 0.025(5) Uani 0.350(2) 1 d D . P A 4
C22B C 0.8427(7) 0.1085(10) 0.6614(11) 0.047(4) Uani 0.350(2) 1 d D . P A 4
C23B C 0.9645(8) 0.2147(9) 0.7700(6) 0.041(3) Uani 0.350(2) 1 d D . P A 4
C24B C 1.0273(12) 0.2591(14) 0.7150(7) 0.042(4) Uani 0.350(2) 1 d D . P A 4
C25B C 1.0916(10) 0.2856(11) 0.7473(8) 0.057(3) Uani 0.350(2) 1 d D . P A 4
C26B C 1.1010(10) 0.2657(11) 0.8356(8) 0.063(4) Uani 0.350(2) 1 d D . P A 4
C27B C 1.0455(10) 0.2165(11) 0.8919(8) 0.060(4) Uani 0.350(2) 1 d D . P A 4
C28B C 0.9798(9) 0.1935(10) 0.8586(7) 0.047(3) Uani 0.350(2) 1 d D . P A 4
C29B C 0.6698(7) 0.1531(7) 0.6559(7) 0.044(3) Uani 0.350(2) 1 d D . P A 4
C30B C 0.5916(7) 0.2247(8) 0.6078(8) 0.049(3) Uani 0.350(2) 1 d D . P A 4
C31B C 0.5047(8) 0.2100(9) 0.5950(9) 0.056(3) Uani 0.350(2) 1 d D . P A 4
C32B C 0.4982(8) 0.1204(9) 0.6334(9) 0.061(3) Uani 0.350(2) 1 d D . P A 4
C33B C 0.5731(8) 0.0504(9) 0.6806(9) 0.056(3) Uani 0.350(2) 1 d D . P A 4
C34B C 0.6581(9) 0.0646(9) 0.6944(11) 0.049(4) Uani 0.350(2) 1 d D . P A 4
P1 P 0.25088(7) 0.56249(7) 0.86118(7) 0.0243(2) Uani 1 1 d . . . . .
C41 C 0.2933(3) 0.5445(3) 0.7564(3) 0.0274(8) Uani 1 1 d . . . . .
C42 C 0.2402(3) 0.5113(3) 0.7160(3) 0.0323(9) Uani 1 1 d . . . . .
H42 H 0.180741 0.502459 0.741960 0.039 Uiso 1 1 calc R U . . .
C43 C 0.2747(4) 0.4910(3) 0.6370(3) 0.0370(10) Uani 1 1 d . . . . .
H43 H 0.239522 0.467141 0.609586 0.044 Uiso 1 1 calc R U . . .
C44 C 0.3600(4) 0.5059(3) 0.5990(3) 0.0390(10) Uani 1 1 d . . . . .
H44 H 0.383563 0.491837 0.545376 0.047 Uiso 1 1 calc R U . . .
C45 C 0.4114(3) 0.5407(3) 0.6379(3) 0.0377(10) Uani 1 1 d . . . . .
H45 H 0.469485 0.551752 0.610500 0.045 Uiso 1 1 calc R U . . .
C46 C 0.3788(3) 0.5599(3) 0.7171(3) 0.0314(9) Uani 1 1 d . . . . .
H46 H 0.414711 0.583391 0.744278 0.038 Uiso 1 1 calc R U . . .
C47 C 0.3104(3) 0.6271(3) 0.8955(2) 0.0251(8) Uani 1 1 d . . . . .
C48 C 0.4126(3) 0.5874(3) 0.9070(3) 0.0287(8) Uani 1 1 d . . . . .
H48 H 0.449599 0.529723 0.893836 0.034 Uiso 1 1 calc R U . . .
C49 C 0.4583(3) 0.6345(3) 0.9382(3) 0.0333(9) Uani 1 1 d . . . . .
H49 H 0.527464 0.608260 0.946762 0.040 Uiso 1 1 calc R U . . .
C50 C 0.4058(4) 0.7184(3) 0.9569(3) 0.0381(10) Uani 1 1 d . . . . .
H50 H 0.438876 0.749722 0.977431 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3038(3) 0.7578(3) 0.9459(3) 0.0327(9) Uani 1 1 d . . . . .
H51 H 0.267523 0.815419 0.959563 0.039 Uiso 1 1 calc R U . . .
C52 C 0.2559(3) 0.7123(3) 0.9148(3) 0.0303(8) Uani 1 1 d . . . . .
H52 H 0.186744 0.738698 0.906707 0.036 Uiso 1 1 calc R U . . .
C53 C 0.1209(3) 0.6281(3) 0.8539(2) 0.0241(7) Uani 1 1 d . . . . .
C54 C 0.0882(3) 0.7097(3) 0.7849(3) 0.0342(9) Uani 1 1 d . . . . .
H54 H 0.132560 0.726773 0.739805 0.041 Uiso 1 1 calc R U . . .
C55 C -0.0111(3) 0.7666(3) 0.7828(3) 0.0366(10) Uani 1 1 d . . . . .
H55 H -0.034236 0.822982 0.736084 0.044 Uiso 1 1 calc R U . . .
C56 C -0.0756(3) 0.7416(3) 0.8474(3) 0.0344(9) Uani 1 1 d . . . . .
H56 H -0.142615 0.781511 0.845887 0.041 Uiso 1 1 calc R U . . .
C57 C -0.0434(3) 0.6585(3) 0.9149(3) 0.0351(9) Uani 1 1 d . . . . .
H57 H -0.088711 0.640298 0.958325 0.042 Uiso 1 1 calc R U . . .
C58 C 0.0555(3) 0.6019(3) 0.9190(3) 0.0315(9) Uani 1 1 d . . . . .
H58 H 0.078299 0.545678 0.965945 0.038 Uiso 1 1 calc R U . . .
C59 C 0.2733(3) 0.4512(3) 0.9445(3) 0.0266(8) Uani 1 1 d . . . . .
C60 C 0.2941(3) 0.3662(3) 0.9257(3) 0.0321(9) Uani 1 1 d . . . . .
H60 H 0.296181 0.365616 0.866767 0.039 Uiso 1 1 calc R U . . .
C61 C 0.3118(4) 0.2825(3) 0.9921(3) 0.0422(11) Uani 1 1 d . . . . .
H61 H 0.326274 0.224311 0.979080 0.051 Uiso 1 1 calc R U . . .
C62 C 0.3084(3) 0.2838(3) 1.0781(3) 0.0429(11) Uani 1 1 d . . . . .
H62 H 0.321062 0.225953 1.123775 0.051 Uiso 1 1 calc R U . . .
C63 C 0.2870(3) 0.3678(3) 1.0982(3) 0.0375(10) Uani 1 1 d . . . . .
H63 H 0.283784 0.368059 1.157347 0.045 Uiso 1 1 calc R U . . .
C64 C 0.2702(3) 0.4517(3) 1.0315(3) 0.0320(9) Uani 1 1 d . . . . .
H64 H 0.256627 0.509660 1.044706 0.038 Uiso 1 1 calc R U . . .
P2 P 0.25038(7) -0.05537(7) 0.63326(6) 0.0247(2) Uani 1 1 d . . . . .
C71 C 0.3808(3) -0.1188(3) 0.6392(3) 0.0307(9) Uani 1 1 d . . . . .
C72 C 0.4455(3) -0.0971(3) 0.5728(3) 0.0351(9) Uani 1 1 d . . . . .
H72 H 0.422638 -0.043094 0.523897 0.042 Uiso 1 1 calc R U . . .
C73 C 0.5440(3) -0.1540(3) 0.5773(4) 0.0438(11) Uani 1 1 d . . . . .
H73 H 0.588570 -0.138073 0.531883 0.053 Uiso 1 1 calc R U . . .
C74 C 0.5775(3) -0.2333(4) 0.6470(3) 0.0468(12) Uani 1 1 d . . . . .
H74 H 0.645011 -0.272064 0.649025 0.056 Uiso 1 1 calc R U . . .
C75 C 0.5141(4) -0.2574(4) 0.7143(3) 0.0506(13) Uani 1 1 d . . . . .
H75 H 0.537415 -0.312798 0.761960 0.061 Uiso 1 1 calc R U . . .
C76 C 0.4165(3) -0.1997(4) 0.7111(3) 0.0414(11) Uani 1 1 d . . . . .
H76 H 0.372807 -0.214613 0.757877 0.050 Uiso 1 1 calc R U . . .
C77 C 0.2246(3) 0.0560(3) 0.5490(3) 0.0261(8) Uani 1 1 d . . . . .
C78 C 0.2011(3) 0.1416(3) 0.5685(3) 0.0327(9) Uani 1 1 d . . . . .
H78 H 0.199983 0.142607 0.627172 0.039 Uiso 1 1 calc R U . . .
C79 C 0.1793(4) 0.2256(3) 0.5002(3) 0.0425(11) Uani 1 1 d . . . . .
H79 H 0.163407 0.284272 0.512792 0.051 Uiso 1 1 calc R U . . .
C80 C 0.1803(3) 0.2251(3) 0.4154(3) 0.0404(11) Uani 1 1 d . . . . .
H80 H 0.165245 0.283038 0.369692 0.049 Uiso 1 1 calc R U . . .
C81 C 0.2034(3) 0.1403(3) 0.3963(3) 0.0392(10) Uani 1 1 d . . . . .
H81 H 0.204176 0.139986 0.337412 0.047 Uiso 1 1 calc R U . . .
C82 C 0.2254(3) 0.0553(3) 0.4630(3) 0.0333(9) Uani 1 1 d . . . . .
H82 H 0.240896 -0.002951 0.449771 0.040 Uiso 1 1 calc R U . . .
C83 C 0.2075(3) -0.0381(3) 0.7382(3) 0.0271(8) Uani 1 1 d . . . . .
C84 C 0.1211(3) -0.0524(3) 0.7764(3) 0.0326(9) Uani 1 1 d . . . . .
H84 H 0.085115 -0.075529 0.748911 0.039 Uiso 1 1 calc R U . . .
C85 C 0.0880(3) -0.0327(3) 0.8548(3) 0.0390(10) Uani 1 1 d . . . . .
H85 H 0.029265 -0.042748 0.881540 0.047 Uiso 1 1 calc R U . . .
C86 C 0.1400(4) 0.0017(3) 0.8948(3) 0.0392(10) Uani 1 1 d . . . . .
H86 H 0.116377 0.015779 0.948386 0.047 Uiso 1 1 calc R U . . .
C87 C 0.2262(3) 0.0157(3) 0.8569(3) 0.0363(10) Uani 1 1 d . . . . .
H87 H 0.261755 0.039016 0.884589 0.044 Uiso 1 1 calc R U . . .
C88 C 0.2602(3) -0.0040(3) 0.7792(3) 0.0333(9) Uani 1 1 d . . . . .
H88 H 0.319406 0.005369 0.753315 0.040 Uiso 1 1 calc R U . . .
C89 C 0.1929(3) -0.1231(3) 0.6018(2) 0.0258(8) Uani 1 1 d . . . . .
C90 C 0.2495(3) -0.2060(3) 0.5799(3) 0.0300(8) Uani 1 1 d . . . . .
H90 H 0.318918 -0.230101 0.586386 0.036 Uiso 1 1 calc R U . . .
C91 C 0.2035(4) -0.2527(3) 0.5487(3) 0.0368(10) Uani 1 1 d . . . . .
H91 H 0.241758 -0.308707 0.533009 0.044 Uiso 1 1 calc R U . . .
C92 C 0.1031(3) -0.2187(3) 0.5403(3) 0.0309(9) Uani 1 1 d . . . . .
H92 H 0.072013 -0.252517 0.520882 0.037 Uiso 1 1 calc R U . . .
C93 C 0.0465(3) -0.1351(3) 0.5602(3) 0.0294(8) Uani 1 1 d . . . . .
H93 H -0.022859 -0.111389 0.553339 0.035 Uiso 1 1 calc R U . . .
C94 C 0.0910(3) -0.0865(3) 0.5897(2) 0.0245(8) Uani 1 1 d . . . . .
H94 H 0.052653 -0.028496 0.601730 0.029 Uiso 1 1 calc R U . . .


_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 N2B 1.894(10) . ?
Zn1 N11B 1.937(11) . ?
Zn1 N11 1.940(4) . ?
Zn1 N2 1.992(4) . ?
Zn1 N1 2.000(4) . ?
Zn1 N12 2.017(4) . ?
Zn1 N12B 2.074(9) . ?
Zn1 N1B 2.123(10) . ?
F1 C4 1.355(8) . ?
F2 C5 1.330(8) . ?
F3 C6 1.351(6) . ?
F4 C7 1.353(8) . ?
F5 C8 1.350(7) . ?
F6 C10 1.329(7) . ?
F7 C11 1.337(10) . ?
F8 C12 1.350(6) . ?
F9 C13 1.300(14) . ?
F10 C14 1.323(9) . ?
O1 C1 1.226(6) . ?
O2 C2 1.229(6) . ?
N1 C1 1.362(6) . ?
N1 C3 1.401(6) . ?
N2 C2 1.323(7) . ?
N2 C9 1.406(6) . ?
C1 C2 1.572(8) . ?
C3 C4 1.372(9) . ?
C3 C8 1.399(7) . ?
C4 C5 1.380(8) . ?
C5 C6 1.391(9) . ?
C6 C7 1.364(9) . ?
C7 C8 1.365(8) . ?
C9 C14 1.376(9) . ?
C9 C10 1.396(8) . ?
C10 C11 1.394(8) . ?
C11 C12 1.356(10) . ?
C12 C13 1.376(10) . ?
C13 C14 1.402(9) . ?
F1B C4B 1.345(11) . ?
F2B C5B 1.327(12) . ?
F3B C6B 1.350(10) . ?
F4B C7B 1.348(12) . ?
F5B C8B 1.348(11) . ?
F6B C10B 1.326(11) . ?
F7B C11B 1.337(13) . ?
F8B C12B 1.356(10) . ?
F9B C13B 1.302(14) . ?
F10B C14B 1.323(11) . ?
O1B C1B 1.224(9) . ?
O2B C2B 1.230(8) . ?
N1B C1B 1.358(10) . ?
N1B C3B 1.398(10) . ?
N2B C2B 1.318(9) . ?
N2B C9B 1.408(9) . ?
C1B C2B 1.576(10) . ?
C3B C4B 1.372(11) . ?
C3B C8B 1.395(11) . ?
C4B C5B 1.381(11) . ?
C5B C6B 1.384(12) . ?
C6B C7B 1.357(12) . ?
C7B C8B 1.369(11) . ?
C9B C14B 1.380(11) . ?
C9B C10B 1.398(11) . ?
C10B C11B 1.399(11) . ?
C11B C12B 1.355(12) . ?
C12B C13B 1.375(12) . ?
C13B C14B 1.407(12) . ?
F11 C24 1.356(6) . ?
F12 C25 1.367(7) . ?
F13 C26 1.339(6) . ?
F14 C27 1.347(12) . ?
F15 C28 1.362(7) . ?
F16 C30 1.337(8) . ?
F17 C31 1.357(10) . ?
F18 C32 1.345(7) . ?
F19 C33 1.357(9) . ?
F20 C34 1.339(8) . ?
O11 C21 1.222(6) . ?
O12 C22 1.233(6) . ?
N11 C21 1.353(9) . ?
N11 C23 1.386(6) . ?
N12 C22 1.347(7) . ?
N12 C29 1.404(6) . ?
C21 C22 1.563(11) . ?
C23 C28 1.393(8) . ?
C23 C24 1.400(7) . ?
C24 C25 1.358(7) . ?
C25 C26 1.371(9) . ?
C26 C27 1.378(9) . ?
C27 C28 1.362(8) . ?
C29 C30 1.386(9) . ?
C29 C34 1.397(8) . ?
C30 C31 1.412(9) . ?
C31 C32 1.387(11) . ?
C32 C33 1.346(11) . ?
C33 C34 1.386(8) . ?
F11B C24B 1.359(10) . ?
F12B C25B 1.367(11) . ?
F13B C26B 1.339(9) . ?
F14B C27B 1.350(13) . ?
F15B C28B 1.360(10) . ?
F16B C30B 1.339(11) . ?
F17B C31B 1.352(13) . ?
F18B C32B 1.349(10) . ?
F19B C33B 1.356(12) . ?
F20B C34B 1.343(11) . ?
O11B C21B 1.221(8) . ?
O12B C22B 1.230(9) . ?
N11B C21B 1.360(11) . ?
N11B C23B 1.399(9) . ?
N12B C22B 1.341(10) . ?
N12B C29B 1.396(9) . ?
C21B C22B 1.563(12) . ?
C23B C28B 1.390(10) . ?
C23B C24B 1.407(10) . ?
C24B C25B 1.366(10) . ?
C25B C26B 1.373(12) . ?
C26B C27B 1.381(11) . ?
C27B C28B 1.355(11) . ?
C29B C30B 1.388(11) . ?
C29B C34B 1.403(11) . ?
C30B C31B 1.416(11) . ?
C31B C32B 1.388(13) . ?
C32B C33B 1.344(13) . ?
C33B C34B 1.391(11) . ?
P1 C47 1.793(4) . ?
P1 C59 1.794(4) . ?
P1 C41 1.795(4) . ?
P1 C53 1.799(4) . ?
C41 C42 1.389(6) . ?
C41 C46 1.390(6) . ?
C42 C43 1.398(6) . ?
C43 C44 1.378(7) . ?
C44 C45 1.375(6) . ?
C45 C46 1.391(6) . ?
C47 C52 1.400(5) . ?
C47 C48 1.402(5) . ?
C48 C49 1.388(6) . ?
C49 C50 1.373(6) . ?
C50 C51 1.398(6) . ?
C51 C52 1.390(6) . ?
C53 C54 1.387(5) . ?
C53 C58 1.391(6) . ?
C54 C55 1.398(6) . ?
C55 C56 1.372(6) . ?
C56 C57 1.385(6) . ?
C57 C58 1.391(6) . ?
C59 C60 1.386(5) . ?
C59 C64 1.400(6) . ?
C60 C61 1.378(6) . ?
C61 C62 1.387(7) . ?
C62 C63 1.381(7) . ?
C63 C64 1.383(6) . ?
P2 C89 1.787(4) . ?
P2 C83 1.795(4) . ?
P2 C71 1.798(4) . ?
P2 C77 1.800(4) . ?
C71 C72 1.377(6) . ?
C71 C76 1.413(6) . ?
C72 C73 1.387(6) . ?
C73 C74 1.375(7) . ?
C74 C75 1.383(7) . ?
C75 C76 1.381(6) . ?
C77 C82 1.389(6) . ?
C77 C78 1.394(6) . ?
C78 C79 1.395(6) . ?
C79 C80 1.368(7) . ?
C80 C81 1.380(7) . ?
C81 C82 1.391(6) . ?
C83 C84 1.392(6) . ?
C83 C88 1.402(5) . ?
C84 C85 1.382(6) . ?
C85 C86 1.388(6) . ?
C86 C87 1.385(6) . ?
C87 C88 1.373(6) . ?
C89 C90 1.396(5) . ?
C89 C94 1.400(5) . ?
C90 C91 1.387(6) . ?
C91 C92 1.372(6) . ?
C92 C93 1.391(6) . ?
C93 C94 1.378(5) . ?

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 N1 83.17(17) . . ?
N11 Zn1 N12 83.55(17) . . ?
N11B Zn1 N12B 81.5(3) . . ?
N2B Zn1 N1B 82.2(4) . . ?
C1 N1 C3 117.4(4) . . ?
C1 N1 Zn1 113.4(3) . . ?
C3 N1 Zn1 126.4(4) . . ?
C2 N2 C9 117.2(4) . . ?
C2 N2 Zn1 115.3(4) . . ?
C9 N2 Zn1 126.0(3) . . ?
O1 C1 N1 127.1(5) . . ?
O1 C1 C2 119.4(5) . . ?
N1 C1 C2 113.4(4) . . ?
O2 C2 N2 128.7(8) . . ?
O2 C2 C1 118.3(8) . . ?
N2 C2 C1 112.9(5) . . ?
C4 C3 C8 115.7(5) . . ?
C4 C3 N1 123.8(5) . . ?
C8 C3 N1 120.3(5) . . ?
F1 C4 C3 121.0(5) . . ?
F1 C4 C5 114.9(6) . . ?
C3 C4 C5 123.7(6) . . ?
F2 C5 C4 121.8(6) . . ?
F2 C5 C6 120.0(6) . . ?
C4 C5 C6 118.2(6) . . ?
F3 C6 C7 120.4(6) . . ?
F3 C6 C5 119.8(6) . . ?
C7 C6 C5 119.8(5) . . ?
F4 C7 C6 119.6(6) . . ?
F4 C7 C8 119.9(6) . . ?
C6 C7 C8 120.4(6) . . ?
F5 C8 C7 119.4(5) . . ?
F5 C8 C3 118.4(5) . . ?
C7 C8 C3 122.2(5) . . ?
C14 C9 C10 118.0(5) . . ?
C14 C9 N2 123.3(5) . . ?
C10 C9 N2 118.6(5) . . ?
F6 C10 C11 118.1(6) . . ?
F6 C10 C9 120.6(5) . . ?
C11 C10 C9 121.3(5) . . ?
F7 C11 C12 121.8(7) . . ?
F7 C11 C10 118.7(7) . . ?
C12 C11 C10 119.5(6) . . ?
F8 C12 C11 119.9(7) . . ?
F8 C12 C13 119.3(6) . . ?
C11 C12 C13 120.7(5) . . ?
F9 C13 C12 117.6(9) . . ?
F9 C13 C14 122.5(10) . . ?
C12 C13 C14 119.8(6) . . ?
F10 C14 C9 121.3(6) . . ?
F10 C14 C13 118.1(6) . . ?
C9 C14 C13 120.6(7) . . ?
C1B N1B C3B 117.1(9) . . ?
C1B N1B Zn1 109.0(7) . . ?
C3B N1B Zn1 128.5(9) . . ?
C2B N2B C9B 121.4(9) . . ?
C2B N2B Zn1 120.0(7) . . ?
C9B N2B Zn1 118.5(7) . . ?
O1B C1B N1B 126.0(10) . . ?
O1B C1B C2B 119.6(9) . . ?
N1B C1B C2B 114.2(8) . . ?
O2B C2B N2B 129.0(12) . . ?
O2B C2B C1B 118.3(13) . . ?
N2B C2B C1B 112.2(8) . . ?
C4B C3B C8B 115.3(9) . . ?
C4B C3B N1B 121.0(9) . . ?
C8B C3B N1B 123.1(10) . . ?
F1B C4B C3B 121.0(10) . . ?
F1B C4B C5B 113.4(10) . . ?
C3B C4B C5B 125.5(10) . . ?
F2B C5B C4B 121.6(11) . . ?
F2B C5B C6B 121.8(11) . . ?
C4B C5B C6B 116.6(10) . . ?
F3B C6B C7B 119.2(12) . . ?
F3B C6B C5B 120.9(11) . . ?
C7B C6B C5B 119.8(10) . . ?
F4B C7B C6B 119.4(12) . . ?
F4B C7B C8B 118.2(12) . . ?
C6B C7B C8B 122.2(10) . . ?
F5B C8B C7B 120.3(11) . . ?
F5B C8B C3B 119.4(10) . . ?
C7B C8B C3B 120.3(10) . . ?
C14B C9B C10B 118.9(8) . . ?
C14B C9B N2B 119.4(9) . . ?
C10B C9B N2B 121.2(9) . . ?
F6B C10B C9B 121.7(9) . . ?
F6B C10B C11B 117.8(10) . . ?
C9B C10B C11B 120.3(10) . . ?
F7B C11B C12B 121.7(13) . . ?
F7B C11B C10B 118.6(13) . . ?
C12B C11B C10B 119.5(10) . . ?
C11B C12B F8B 119.4(11) . . ?
C11B C12B C13B 121.9(10) . . ?
F8B C12B C13B 118.7(11) . . ?
F9B C13B C12B 118.8(11) . . ?
F9B C13B C14B 122.3(12) . . ?
C12B C13B C14B 118.9(10) . . ?
F10B C14B C9B 122.4(10) . . ?
F10B C14B C13B 117.1(10) . . ?
C9B C14B C13B 120.5(10) . . ?
C21 N11 C23 119.2(5) . . ?
C21 N11 Zn1 116.0(5) . . ?
C23 N11 Zn1 123.9(3) . . ?
C22 N12 C29 118.1(4) . . ?
C22 N12 Zn1 113.1(3) . . ?
C29 N12 Zn1 126.1(3) . . ?
O11 C21 N11 127.6(10) . . ?
O11 C21 C22 119.7(8) . . ?
N11 C21 C22 112.7(5) . . ?
O12 C22 N12 127.1(5) . . ?
O12 C22 C21 119.1(5) . . ?
N12 C22 C21 113.7(4) . . ?
N11 C23 C28 126.1(5) . . ?
N11 C23 C24 119.7(5) . . ?
C28 C23 C24 113.7(5) . . ?
F11 C24 C25 118.5(5) . . ?
F11 C24 C23 118.0(4) . . ?
C25 C24 C23 123.4(5) . . ?
C24 C25 F12 119.2(6) . . ?
C24 C25 C26 120.6(5) . . ?
F12 C25 C26 120.2(5) . . ?
F13 C26 C25 121.0(6) . . ?
F13 C26 C27 120.7(6) . . ?
C25 C26 C27 118.3(5) . . ?
F14 C27 C28 120.8(8) . . ?
F14 C27 C26 119.1(8) . . ?
C28 C27 C26 120.1(6) . . ?
C27 C28 F15 117.3(6) . . ?
C27 C28 C23 123.7(6) . . ?
F15 C28 C23 118.7(5) . . ?
C30 C29 C34 115.9(5) . . ?
C30 C29 N12 122.9(5) . . ?
C34 C29 N12 121.0(5) . . ?
F16 C30 C29 119.3(6) . . ?
F16 C30 C31 118.0(7) . . ?
C29 C30 C31 122.4(7) . . ?
F17 C31 C32 122.9(7) . . ?
F17 C31 C30 118.3(8) . . ?
C32 C31 C30 118.7(6) . . ?
F18 C32 C33 121.3(7) . . ?
F18 C32 C31 118.8(7) . . ?
C33 C32 C31 119.9(6) . . ?
C32 C33 F19 120.0(6) . . ?
C32 C33 C34 121.1(7) . . ?
F19 C33 C34 118.9(7) . . ?
F20 C34 C33 118.6(6) . . ?
F20 C34 C29 119.3(5) . . ?
C33 C34 C29 122.0(6) . . ?
C21B N11B C23B 114.9(10) . . ?
C21B N11B Zn1 117.4(8) . . ?
C23B N11B Zn1 127.6(8) . . ?
C22B N12B C29B 119.3(8) . . ?
C22B N12B Zn1 112.2(6) . . ?
C29B N12B Zn1 121.4(7) . . ?
O11B C21B N11B 129.0(12) . . ?
O11B C21B C22B 118.9(11) . . ?
N11B C21B C22B 112.1(7) . . ?
O12B C22B N12B 129.0(10) . . ?
O12B C22B C21B 118.4(8) . . ?
N12B C22B C21B 111.9(8) . . ?
C28B C23B N11B 122.4(8) . . ?
C28B C23B C24B 114.3(8) . . ?
N11B C23B C24B 123.3(9) . . ?
F11B C24B C25B 117.9(9) . . ?
F11B C24B C23B 119.4(9) . . ?
C25B C24B C23B 121.9(9) . . ?
C24B C25B F12B 118.6(12) . . ?
C24B C25B C26B 121.1(9) . . ?
F12B C25B C26B 120.2(12) . . ?
F13B C26B C25B 120.7(10) . . ?
F13B C26B C27B 120.5(10) . . ?
C25B C26B C27B 118.8(9) . . ?
F14B C27B C28B 120.1(11) . . ?
F14B C27B C26B 120.7(10) . . ?
C28B C27B C26B 119.2(9) . . ?
C27B C28B F15B 118.7(9) . . ?
C27B C28B C23B 124.6(9) . . ?
F15B C28B C23B 116.7(9) . . ?
C30B C29B N12B 120.8(9) . . ?
C30B C29B C34B 116.7(8) . . ?
N12B C29B C34B 122.4(9) . . ?
F16B C30B C29B 120.7(9) . . ?
F16B C30B C31B 116.7(10) . . ?
C29B C30B C31B 122.6(9) . . ?
F17B C31B C32B 122.4(11) . . ?
F17B C31B C30B 119.6(12) . . ?
C32B C31B C30B 118.0(9) . . ?
C33B C32B F18B 121.3(11) . . ?
C33B C32B C31B 120.2(9) . . ?
F18B C32B C31B 118.5(10) . . ?
C32B C33B F19B 117.3(10) . . ?
C32B C33B C34B 122.1(10) . . ?
F19B C33B C34B 120.3(11) . . ?
F20B C34B C33B 117.8(9) . . ?
F20B C34B C29B 121.8(9) . . ?
C33B C34B C29B 120.3(10) . . ?
C47 P1 C59 106.18(18) . . ?
C47 P1 C41 113.48(19) . . ?
C59 P1 C41 110.95(18) . . ?
C47 P1 C53 108.65(18) . . ?
C59 P1 C53 109.97(18) . . ?
C41 P1 C53 107.58(18) . . ?
C42 C41 C46 120.1(4) . . ?
C42 C41 P1 118.4(3) . . ?
C46 C41 P1 121.5(3) . . ?
C41 C42 C43 119.7(4) . . ?
C44 C43 C42 119.8(4) . . ?
C45 C44 C43 120.6(4) . . ?
C44 C45 C46 120.3(4) . . ?
C41 C46 C45 119.6(4) . . ?
C52 C47 C48 120.8(4) . . ?
C52 C47 P1 121.0(3) . . ?
C48 C47 P1 118.1(3) . . ?
C49 C48 C47 118.4(4) . . ?
C50 C49 C48 121.4(4) . . ?
C49 C50 C51 120.4(4) . . ?
C52 C51 C50 119.6(4) . . ?
C51 C52 C47 119.5(4) . . ?
C54 C53 C58 120.6(4) . . ?
C54 C53 P1 118.1(3) . . ?
C58 C53 P1 121.1(3) . . ?
C53 C54 C55 119.0(4) . . ?
C56 C55 C54 120.6(4) . . ?
C55 C56 C57 120.3(4) . . ?
C56 C57 C58 119.9(4) . . ?
C53 C58 C57 119.6(4) . . ?
C60 C59 C64 119.6(4) . . ?
C60 C59 P1 122.6(3) . . ?
C64 C59 P1 117.8(3) . . ?
C61 C60 C59 120.3(4) . . ?
C60 C61 C62 119.7(4) . . ?
C63 C62 C61 120.9(4) . . ?
C62 C63 C64 119.4(4) . . ?
C63 C64 C59 120.1(4) . . ?
C89 P2 C83 112.30(18) . . ?
C89 P2 C71 108.22(19) . . ?
C83 P2 C71 108.07(19) . . ?
C89 P2 C77 106.55(18) . . ?
C83 P2 C77 111.41(19) . . ?
C71 P2 C77 110.24(19) . . ?
C72 C71 C76 118.9(4) . . ?
C72 C71 P2 122.6(3) . . ?
C76 C71 P2 118.2(3) . . ?
C71 C72 C73 120.1(4) . . ?
C74 C73 C72 120.4(4) . . ?
C73 C74 C75 120.8(5) . . ?
C76 C75 C74 119.0(5) . . ?
C75 C76 C71 120.7(4) . . ?
C82 C77 C78 120.1(4) . . ?
C82 C77 P2 118.1(3) . . ?
C78 C77 P2 121.7(3) . . ?
C77 C78 C79 118.8(4) . . ?
C80 C79 C78 121.2(4) . . ?
C79 C80 C81 119.9(4) . . ?
C80 C81 C82 120.3(4) . . ?
C77 C82 C81 119.7(4) . . ?
C84 C83 C88 120.0(4) . . ?
C84 C83 P2 121.5(3) . . ?
C88 C83 P2 118.4(3) . . ?
C85 C84 C83 119.4(4) . . ?
C84 C85 C86 120.4(4) . . ?
C87 C86 C85 120.3(4) . . ?
C88 C87 C86 120.0(4) . . ?
C87 C88 C83 120.0(4) . . ?
C90 C89 C94 119.8(4) . . ?
C90 C89 P2 120.7(3) . . ?
C94 C89 P2 119.0(3) . . ?
C91 C90 C89 119.5(4) . . ?
C92 C91 C90 120.4(4) . . ?
C91 C92 C93 120.4(4) . . ?
C94 C93 C92 120.1(4) . . ?
C93 C94 C89 119.7(4) . . ?

_refine_diff_density_max         1.529
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_2-sg33-2
_database_code_depnum_ccdc_archive 'CCDC 2240415'
loop_
_audit_author_name
_audit_author_address
'Sebastian Dechert'
;University of Goettingen
Germany
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 Co F20 N4 O4 2+, 2(C24 H20 P -)'
_chemical_formula_sum            'C76 H40 Co F20 N4 O4 P2'
_chemical_formula_weight         1573.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.8085(7)
_cell_length_b                   16.0570(8)
_cell_length_c                   21.8265(11)
_cell_angle_alpha                69.295(4)
_cell_angle_beta                 83.670(4)
_cell_angle_gamma                71.644(4)
_cell_volume                     4918.8(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    67159
_cell_measurement_theta_min      1.357
_cell_measurement_theta_max      26.961

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             2379
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.425
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8377
_exptl_absorpt_correction_T_max  0.9372
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67159
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.357
_diffrn_reflns_theta_max         26.961
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20854
_reflns_number_gt                12855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1436P)²+3.0420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20854
_refine_ls_number_parameters     2205
_refine_ls_number_restraints     2874
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.2438
_refine_ls_wR_factor_gt          0.1956
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.17330(3) 0.15837(3) 0.66706(2) 0.02204(15) Uani 1 1 d D . . . .
F1 F 0.00084(19) 0.32712(18) 0.68377(13) 0.0379(6) Uani 0.8554(14) 1 d D U P A
1
F2 F -0.16429(18) 0.3439(2) 0.73408(19) 0.0541(8) Uani 0.8554(14) 1 d D U P A 1
F3 F -0.1920(2) 0.2270(2) 0.85436(18) 0.0553(8) Uani 0.8554(14) 1 d D U P A 1
F4 F -0.0471(4) 0.0921(3) 0.9278(3) 0.0475(12) Uani 0.8554(14) 1 d D U P A 1
F5 F 0.11469(16) 0.07286(17) 0.87526(12) 0.0309(5) Uani 0.8554(14) 1 d D U P A
1
F6 F 0.3561(2) 0.30558(19) 0.60915(14) 0.0425(7) Uani 0.8554(14) 1 d D U P A 1
F7 F 0.4880(3) 0.2936(3) 0.52053(17) 0.0623(10) Uani 0.8554(14) 1 d D U P A 1
F8 F 0.56834(19) 0.1281(3) 0.50050(15) 0.0657(10) Uani 0.8554(14) 1 d D U P A 1
F9 F 0.5163(3) -0.0240(4) 0.5700(2) 0.0619(13) Uani 0.8554(14) 1 d D U P A 1
F10 F 0.3863(2) -0.01314(19) 0.66111(15) 0.0406(7) Uani 0.8554(14) 1 d D U P A
1
O1 O 0.2206(3) 0.1967(2) 0.83155(18) 0.0238(9) Uani 0.8554(14) 1 d D U P A 1
O2 O 0.37309(19) 0.1841(2) 0.75340(15) 0.0290(7) Uani 0.8554(14) 1 d D U P A 1
N1 N 0.14838(19) 0.1894(2) 0.74797(15) 0.0196(6) Uani 0.8554(14) 1 d D U P A 1
N2 N 0.29644(19) 0.1529(2) 0.68369(15) 0.0209(6) Uani 0.8554(14) 1 d D U P A 1
C1 C 0.2203(5) 0.1862(6) 0.7786(2) 0.0234(10) Uani 0.8554(14) 1 d D U P A 1
C2 C 0.3059(3) 0.1741(3) 0.73682(19) 0.0231(8) Uani 0.8554(14) 1 d D U P A 1
C3 C 0.0650(2) 0.2017(3) 0.77960(18) 0.0219(7) Uani 0.8554(14) 1 d D U P A 1
C4 C -0.0092(3) 0.2694(3) 0.7446(2) 0.0287(8) Uani 0.8554(14) 1 d D U P A 1
C5 C -0.0945(3) 0.2781(3) 0.7696(3) 0.0385(10) Uani 0.8554(14) 1 d D U P A 1
C6 C -0.1080(3) 0.2201(3) 0.8305(2) 0.0378(10) Uani 0.8554(14) 1 d D U P A 1
C7 C -0.0367(3) 0.1533(3) 0.8668(2) 0.0334(9) Uani 0.8554(14) 1 d D U P A 1
C8 C 0.0489(3) 0.1451(3) 0.8405(2) 0.0256(9) Uani 0.8554(14) 1 d D U P A 1
C9 C 0.3693(2) 0.1467(3) 0.64059(19) 0.0247(8) Uani 0.8554(14) 1 d D U P A 1
C10 C 0.3985(4) 0.2208(5) 0.6039(4) 0.0374(15) Uani 0.8554(14) 1 d D U P A 1
C11 C 0.4652(3) 0.2159(4) 0.5569(2) 0.0450(11) Uani 0.8554(14) 1 d D U P A 1
C12 C 0.5041(3) 0.1333(4) 0.5457(2) 0.0480(12) Uani 0.8554(14) 1 d D U P A 1
C13 C 0.4767(3) 0.0567(4) 0.5816(2) 0.0414(11) Uani 0.8554(14) 1 d D U P A 1
C14 C 0.4118(3) 0.0640(3) 0.6277(2) 0.0331(9) Uani 0.8554(14) 1 d D U P A 1
F1B F 0.2059(12) -0.0586(13) 0.7860(9) 0.046(3) Uani 0.1446(14) 1 d D U P A 2
F2B F 0.1175(16) -0.1575(12) 0.8770(15) 0.044(4) Uani 0.1446(14) 1 d D U P A 2
F3B F -0.0124(13) -0.0769(13) 0.9495(9) 0.061(4) Uani 0.1446(14) 1 d D U P A 2
F4B F -0.059(2) 0.115(2) 0.920(2) 0.042(4) Uani 0.1446(14) 1 d D U P A 2
F5B F 0.0442(9) 0.2069(9) 0.8414(7) 0.029(2) Uani 0.1446(14) 1 d D U P A 2
F6B F 0.1693(10) 0.3921(11) 0.5677(8) 0.039(3) Uani 0.1446(14) 1 d D U P A 2
F7B F 0.2498(15) 0.4686(17) 0.4566(11) 0.048(3) Uani 0.1446(14) 1 d D U P A 2
F8B F 0.4288(13) 0.3926(15) 0.4443(8) 0.065(3) Uani 0.1446(14) 1 d D U P A 2
F9B F 0.5242(10) 0.2480(15) 0.5417(10) 0.052(3) Uani 0.1446(14) 1 d D U P A 2
F10B F 0.4442(10) 0.1616(11) 0.6479(7) 0.043(3) Uani 0.1446(14) 1 d D U P A 2
O1B O 0.2352(19) 0.1683(18) 0.8391(10) 0.023(3) Uani 0.1446(14) 1 d D U P A 2
O2B O 0.3471(11) 0.2380(15) 0.7404(9) 0.026(3) Uani 0.1446(14) 1 d D U P A 2
N1B N 0.1829(12) 0.1274(13) 0.7636(6) 0.029(3) Uani 0.1446(14) 1 d D U P A 2
N2B N 0.2526(11) 0.2337(12) 0.6675(7) 0.031(3) Uani 0.1446(14) 1 d D U P A 2
C1B C 0.223(3) 0.179(4) 0.7818(12) 0.025(3) Uani 0.1446(14) 1 d D U P A 2
C2B C 0.2849(14) 0.2165(19) 0.7270(8) 0.025(3) Uani 0.1446(14) 1 d D U P A 2
C3B C 0.1336(12) 0.0777(11) 0.8121(9) 0.029(3) Uani 0.1446(14) 1 d D U P A 2
C4B C 0.1457(14) -0.0147(11) 0.8218(10) 0.036(3) Uani 0.1446(14) 1 d D U P A 2
C5B C 0.0975(16) -0.0662(12) 0.8676(11) 0.042(3) Uani 0.1446(14) 1 d D U P A 2
C6B C 0.0380(17) -0.0287(12) 0.9073(12) 0.050(4) Uani 0.1446(14) 1 d D U P A 2
C7B C 0.0216(15) 0.0638(12) 0.8998(11) 0.039(3) Uani 0.1446(14) 1 d D U P A 2
C8B C 0.065(2) 0.1175(13) 0.8482(16) 0.027(3) Uani 0.1446(14) 1 d D U P A 2
C9B C 0.2982(10) 0.2721(14) 0.6107(8) 0.036(3) Uani 0.1446(14) 1 d D U P A 2
C10B C 0.2554(11) 0.3511(14) 0.5613(9) 0.037(3) Uani 0.1446(14) 1 d D U P A 2
C11B C 0.2985(11) 0.3946(16) 0.5059(10) 0.046(3) Uani 0.1446(14) 1 d D U P A 2
C12B C 0.3857(11) 0.3534(18) 0.4981(10) 0.055(4) Uani 0.1446(14) 1 d D U P A 2
C13B C 0.4367(11) 0.2806(18) 0.5500(10) 0.047(3) Uani 0.1446(14) 1 d D U P A 2
C14B C 0.3905(14) 0.238(4) 0.602(2) 0.037(3) Uani 0.1446(14) 1 d D U P A 2
F11 F -0.10094(16) 0.16037(17) 0.68258(12) 0.0317(5) Uani 0.8554(14) 1 d D U P
A 1
F12 F -0.18483(19) 0.0805(2) 0.78985(17) 0.0429(7) Uani 0.8554(14) 1 d D U P A
1
F13 F -0.0915(2) -0.0689(2) 0.88876(13) 0.0446(7) Uani 0.8554(14) 1 d D U P A 1
F14 F 0.0880(2) -0.1374(2) 0.8780(2) 0.0401(9) Uani 0.8554(14) 1 d D U P A 1
F15 F 0.17357(17) -0.06241(18) 0.76824(13) 0.0299(6) Uani 0.8554(14) 1 d D U P
A 1
F16 F 0.1294(2) 0.38523(19) 0.55181(14) 0.0377(6) Uani 0.8554(14) 1 d D U P A 1
F17 F 0.2178(3) 0.4912(3) 0.4630(2) 0.0584(11) Uani 0.8554(14) 1 d D U P A 1
F18 F 0.3485(2) 0.4141(3) 0.38823(16) 0.0635(9) Uani 0.8554(14) 1 d D U P A 1
F19 F 0.3874(4) 0.2290(4) 0.4033(3) 0.0558(15) Uani 0.8554(14) 1 d D U P A 1
F20 F 0.29791(16) 0.12420(19) 0.49272(12) 0.0321(5) Uani 0.8554(14) 1 d D U P A
1
O11 O -0.00210(18) 0.08400(19) 0.59177(13) 0.0239(6) Uani 0.8554(14) 1 d D U P
A 1
O12 O 0.1078(4) 0.1601(3) 0.49361(18) 0.0229(10) Uani 0.8554(14) 1 d D U P A 1
N11 N 0.0866(2) 0.0914(2) 0.66599(15) 0.0200(6) Uani 0.8554(14) 1 d D U P A 1
N12 N 0.1600(2) 0.1995(2) 0.57124(15) 0.0192(6) Uani 0.8554(14) 1 d D U P A 1
C21 C 0.0583(2) 0.1064(3) 0.60516(18) 0.0189(7) Uani 0.8554(14) 1 d D U P A 1
C22 C 0.1127(3) 0.1583(5) 0.5497(2) 0.0205(13) Uani 0.8554(14) 1 d D U P A 1
C23 C 0.0395(3) 0.0490(3) 0.71990(18) 0.0210(7) Uani 0.8554(14) 1 d D U P A 1
C24 C -0.0520(3) 0.0818(3) 0.7287(2) 0.0249(9) Uani 0.8554(14) 1 d D U P A 1
C25 C -0.0958(3) 0.0439(3) 0.7834(2) 0.0289(8) Uani 0.8554(14) 1 d D U P A 1
C26 C -0.0489(3) -0.0315(3) 0.8339(2) 0.0324(9) Uani 0.8554(14) 1 d D U P A 1
C27 C 0.0423(3) -0.0666(3) 0.8285(2) 0.0285(8) Uani 0.8554(14) 1 d D U P A 1
C28 C 0.0848(3) -0.0268(3) 0.77192(19) 0.0250(8) Uani 0.8554(14) 1 d D U P A 1
C29 C 0.2075(2) 0.2518(3) 0.52358(19) 0.0225(7) Uani 0.8554(14) 1 d D U P A 1
C30 C 0.1921(3) 0.3463(3) 0.5153(2) 0.0284(8) Uani 0.8554(14) 1 d D U P A 1
C31 C 0.2382(3) 0.3999(3) 0.4702(2) 0.0384(10) Uani 0.8554(14) 1 d D U P A 1
C32 C 0.3016(3) 0.3625(4) 0.4321(2) 0.0419(11) Uani 0.8554(14) 1 d D U P A 1
C33 C 0.3200(3) 0.2689(4) 0.4394(2) 0.0355(9) Uani 0.8554(14) 1 d D U P A 1
C34 C 0.2737(3) 0.2173(3) 0.4834(2) 0.0269(10) Uani 0.8554(14) 1 d D U P A 1
F11B F -0.0171(11) 0.0275(11) 0.7304(8) 0.042(3) Uani 0.1446(14) 1 d D U P A 2
F12B F -0.1539(13) 0.0442(12) 0.8166(9) 0.043(3) Uani 0.1446(14) 1 d D U P A 2
F13B F -0.2327(10) 0.2053(13) 0.8381(8) 0.043(3) Uani 0.1446(14) 1 d D U P A 2
F14B F -0.1798(10) 0.3613(11) 0.7664(9) 0.036(3) Uani 0.1446(14) 1 d D U P A 2
F15B F -0.0549(11) 0.3500(10) 0.6723(8) 0.034(3) Uani 0.1446(14) 1 d D U P A 2
F16B F 0.3400(14) -0.0041(13) 0.6447(9) 0.053(4) Uani 0.1446(14) 1 d D U P A 2
F17B F 0.5000(16) -0.032(2) 0.5877(13) 0.052(4) Uani 0.1446(14) 1 d D U P A 2
F18B F 0.5247(12) 0.0948(18) 0.4748(10) 0.077(4) Uani 0.1446(14) 1 d D U P A 2
F19B F 0.373(3) 0.250(2) 0.4056(16) 0.047(4) Uani 0.1446(14) 1 d D U P A 2
F20B F 0.2157(10) 0.2621(11) 0.4567(8) 0.043(3) Uani 0.1446(14) 1 d D U P A 2
O11B O -0.0437(10) 0.1614(14) 0.5813(9) 0.037(3) Uani 0.1446(14) 1 d D U P A 2
O12B O 0.108(3) 0.137(2) 0.5026(12) 0.027(4) Uani 0.1446(14) 1 d D U P A 2
N11B N 0.0411(8) 0.1837(14) 0.6514(8) 0.034(3) Uani 0.1446(14) 1 d D U P A 2
N12B N 0.1851(10) 0.1480(17) 0.5802(7) 0.034(3) Uani 0.1446(14) 1 d D U P A 2
C21B C 0.0279(12) 0.161(2) 0.5986(10) 0.027(3) Uani 0.1446(14) 1 d D U P A 2
C22B C 0.1123(16) 0.145(4) 0.5558(17) 0.024(3) Uani 0.1446(14) 1 d D U P A 2
C23B C -0.0319(13) 0.1903(12) 0.6954(10) 0.033(3) Uani 0.1446(14) 1 d D U P A 2
C24B C -0.0582(17) 0.1108(13) 0.7373(13) 0.031(3) Uani 0.1446(14) 1 d D U P A 2
C25B C -0.1269(14) 0.1204(12) 0.7802(11) 0.036(3) Uani 0.1446(14) 1 d D U P A 2
C26B C -0.1685(15) 0.2031(13) 0.7911(12) 0.041(3) Uani 0.1446(14) 1 d D U P A 2
C27B C -0.1416(18) 0.2795(14) 0.7553(13) 0.040(3) Uani 0.1446(14) 1 d D U P A 2
C28B C -0.0734(14) 0.2725(12) 0.7086(11) 0.037(3) Uani 0.1446(14) 1 d D U P A 2
C29B C 0.2706(11) 0.1287(15) 0.5557(9) 0.037(3) Uani 0.1446(14) 1 d D U P A 2
C30B C 0.3456(12) 0.0568(17) 0.5850(10) 0.045(3) Uani 0.1446(14) 1 d D U P A 2
C31B C 0.4290(13) 0.0420(18) 0.5566(12) 0.052(3) Uani 0.1446(14) 1 d D U P A 2
C32B C 0.4416(13) 0.108(2) 0.4992(12) 0.057(4) Uani 0.1446(14) 1 d D U P A 2
C33B C 0.3689(12) 0.1797(18) 0.4655(11) 0.047(3) Uani 0.1446(14) 1 d D U P A 2
C34B C 0.2849(13) 0.185(2) 0.4890(12) 0.032(3) Uani 0.1446(14) 1 d D U P A 2
Co2 Co 0.500000 0.500000 0.000000 0.02619(18) Uani 1 2 d DS . P . .
F21A F 0.3296(3) 0.6603(3) 0.0162(2) 0.0329(10) Uani 0.539(2) 1 d D U P B 1
F22A F 0.1645(3) 0.6752(4) 0.0618(3) 0.0415(12) Uani 0.539(2) 1 d D U P B 1
F23A F 0.1356(3) 0.5586(3) 0.1851(3) 0.0423(11) Uani 0.539(2) 1 d D U P B 1
F24A F 0.2819(8) 0.4210(7) 0.2601(6) 0.0417(18) Uani 0.539(2) 1 d D U P B 1
F25A F 0.4412(3) 0.4085(3) 0.20875(19) 0.0346(9) Uani 0.539(2) 1 d D U P B 1
F26A F 0.7689(3) 0.5080(3) -0.01304(19) 0.0337(9) Uani 0.539(2) 1 d D U P B 1
F27A F 0.8533(3) 0.5896(3) -0.1205(2) 0.0410(10) Uani 0.539(2) 1 d D U P B 1
F28A F 0.7631(4) 0.7336(4) -0.2188(2) 0.0553(13) Uani 0.539(2) 1 d D U P B 1
F29A F 0.5823(5) 0.8039(6) -0.2117(4) 0.0482(18) Uani 0.539(2) 1 d D U P B 1
F30A F 0.4926(4) 0.7253(4) -0.1037(3) 0.0452(13) Uani 0.539(2) 1 d D U P B 1
O21A O 0.5440(8) 0.5342(6) 0.1669(5) 0.0219(18) Uani 0.539(2) 1 d D U P B 1
O22A O 0.6684(4) 0.5821(4) 0.0775(2) 0.0312(11) Uani 0.539(2) 1 d D U P B 1
N21A N 0.4756(3) 0.5236(4) 0.0824(2) 0.0232(10) Uani 0.539(2) 1 d D U P B 1
N22A N 0.5809(4) 0.5747(4) 0.0016(3) 0.0296(11) Uani 0.539(2) 1 d D U P B 1
C41A C 0.5460(8) 0.5218(13) 0.1144(6) 0.023(2) Uani 0.539(2) 1 d D U P B 1
C42A C 0.6094(5) 0.5577(6) 0.0622(3) 0.0277(13) Uani 0.539(2) 1 d D U P B 1
C43A C 0.3927(4) 0.5366(4) 0.1118(3) 0.0233(11) Uani 0.539(2) 1 d D U P B 1
C44A C 0.3179(4) 0.6023(4) 0.0762(3) 0.0239(12) Uani 0.539(2) 1 d D U P B 1
C45A C 0.2330(4) 0.6107(4) 0.1003(3) 0.0279(13) Uani 0.539(2) 1 d D U P B 1
C46A C 0.2180(4) 0.5534(5) 0.1609(3) 0.0321(14) Uani 0.539(2) 1 d D U P B 1
C47A C 0.2899(4) 0.4867(5) 0.1983(3) 0.0302(12) Uani 0.539(2) 1 d D U P B 1
C48A C 0.3755(5) 0.4788(7) 0.1735(5) 0.0283(17) Uani 0.539(2) 1 d D U P B 1
C49A C 0.6296(4) 0.6171(5) -0.0508(3) 0.0336(13) Uani 0.539(2) 1 d D U P B 1
C50A C 0.7201(8) 0.5885(8) -0.0571(6) 0.0332(19) Uani 0.539(2) 1 d D U P B 1
C51A C 0.7655(5) 0.6225(5) -0.1127(3) 0.0327(13) Uani 0.539(2) 1 d D U P B 1
C52A C 0.7200(5) 0.6973(5) -0.1638(4) 0.0461(16) Uani 0.539(2) 1 d D U P B 1
C53A C 0.6277(5) 0.7312(5) -0.1602(4) 0.0438(17) Uani 0.539(2) 1 d D U P B 1
C54A C 0.5850(5) 0.6922(5) -0.1053(3) 0.0384(15) Uani 0.539(2) 1 d D U P B 1
F21B F 0.5419(4) 0.2803(4) 0.1190(3) 0.0362(14) Uani 0.461(2) 1 d D U P B 2
F22B F 0.4507(6) 0.1750(6) 0.2037(6) 0.053(2) Uani 0.461(2) 1 d D U P B 2
F23B F 0.3138(4) 0.2550(5) 0.2765(3) 0.0647(18) Uani 0.461(2) 1 d D U P B 2
F24B F 0.2687(10) 0.4466(9) 0.2555(7) 0.048(3) Uani 0.461(2) 1 d D U P B 2
F25B F 0.3656(3) 0.5447(4) 0.1702(3) 0.0433(12) Uani 0.461(2) 1 d D U P B 2
F26B F 0.6770(4) 0.6508(4) -0.0519(3) 0.0482(12) Uani 0.461(2) 1 d D U P B 2
F27B F 0.8055(5) 0.6529(6) -0.1409(4) 0.0789(18) Uani 0.461(2) 1 d D U P B 2
F28B F 0.8961(5) 0.4868(9) -0.1642(4) 0.127(4) Uani 0.461(2) 1 d D U P B 2
F29B F 0.8512(6) 0.3304(8) -0.0934(5) 0.100(4) Uani 0.461(2) 1 d D U P B 2
F30B F 0.7242(5) 0.3315(5) -0.0061(3) 0.0675(19) Uani 0.461(2) 1 d D U P B 2
O21B O 0.5558(10) 0.5083(8) 0.1723(6) 0.024(2) Uani 0.461(2) 1 d D U P B 2
O22B O 0.6977(4) 0.5253(5) 0.0896(3) 0.0275(12) Uani 0.461(2) 1 d D U P B 2
N21B N 0.5054(4) 0.4665(4) 0.0959(3) 0.0193(11) Uani 0.461(2) 1 d D U P B 2
N22B N 0.6257(4) 0.4912(4) 0.0191(3) 0.0240(12) Uani 0.461(2) 1 d D U P B 2
C41B C 0.5516(10) 0.5118(16) 0.1156(7) 0.023(2) Uani 0.461(2) 1 d D U P B 2
C42B C 0.6334(5) 0.5116(6) 0.0723(4) 0.0254(15) Uani 0.461(2) 1 d D U P B 2
C43B C 0.4574(4) 0.4154(4) 0.1428(3) 0.0205(12) Uani 0.461(2) 1 d D U P B 2
C44B C 0.4738(4) 0.3215(5) 0.1523(3) 0.0242(14) Uani 0.461(2) 1 d D U P B 2
C45B C 0.4264(5) 0.2676(5) 0.1967(4) 0.0345(17) Uani 0.461(2) 1 d D U P B 2
C46B C 0.3614(5) 0.3060(6) 0.2325(4) 0.044(2) Uani 0.461(2) 1 d D U P B 2
C47B C 0.3411(5) 0.4001(6) 0.2247(4) 0.0372(16) Uani 0.461(2) 1 d D U P B 2
C48B C 0.3887(8) 0.4538(7) 0.1797(6) 0.030(2) Uani 0.461(2) 1 d D U P B 2
C49B C 0.6980(5) 0.4903(5) -0.0238(4) 0.0324(15) Uani 0.461(2) 1 d D U P B 2
C50B C 0.7214(10) 0.5697(9) -0.0597(7) 0.036(2) Uani 0.461(2) 1 d D U P B 2
C51B C 0.7886(7) 0.5690(8) -0.1055(5) 0.059(2) Uani 0.461(2) 1 d D U P B 2
C52B C 0.8322(6) 0.4920(9) -0.1182(5) 0.076(3) Uani 0.461(2) 1 d D U P B 2
C53B C 0.8086(7) 0.4101(8) -0.0847(6) 0.082(3) Uani 0.461(2) 1 d D U P B 2
C54B C 0.7451(6) 0.4116(7) -0.0378(5) 0.053(2) Uani 0.461(2) 1 d D U P B 2
P1 P 0.30904(6) 0.11177(6) 0.99844(4) 0.0214(2) Uani 1 1 d . . . . .
C61 C 0.3950(2) 0.1645(2) 0.96102(16) 0.0230(7) Uani 1 1 d . . . . .
C62 C 0.3933(2) 0.2102(2) 0.89319(16) 0.0239(7) Uani 1 1 d . . . . .
H62 H 0.349040 0.210333 0.867023 0.029 Uiso 1 1 calc R U . . .
C63 C 0.4566(2) 0.2553(2) 0.86460(18) 0.0273(7) Uani 1 1 d . . . . .
H63 H 0.456299 0.285800 0.818522 0.033 Uiso 1 1 calc R U . . .
C64 C 0.5207(2) 0.2562(2) 0.9029(2) 0.0310(8) Uani 1 1 d . . . . .
H64 H 0.564507 0.286488 0.882861 0.037 Uiso 1 1 calc R U . . .
C65 C 0.5212(2) 0.2131(3) 0.97017(19) 0.0322(8) Uani 1 1 d . . . . .
H65 H 0.564284 0.215336 0.996148 0.039 Uiso 1 1 calc R U . . .
C66 C 0.4589(2) 0.1666(2) 0.99983(18) 0.0280(7) Uani 1 1 d . . . . .
H66 H 0.459451 0.136515 1.045959 0.034 Uiso 1 1 calc R U . . .
C67 C 0.3065(2) 0.0206(2) 0.96977(17) 0.0240(7) Uani 1 1 d . . . . .
C68 C 0.2568(2) -0.0397(2) 1.00592(18) 0.0288(7) Uani 1 1 d . . . . .
H68 H 0.229806 -0.034986 1.046147 0.035 Uiso 1 1 calc R U . . .
C69 C 0.2476(2) -0.1058(3) 0.9825(2) 0.0332(8) Uani 1 1 d . . . . .
H69 H 0.214089 -0.146755 1.006543 0.040 Uiso 1 1 calc R U . . .
C70 C 0.2873(3) -0.1121(3) 0.9239(2) 0.0355(9) Uani 1 1 d . . . . .
H70 H 0.280418 -0.157396 0.907844 0.043 Uiso 1 1 calc R U . . .
C71 C 0.3370(3) -0.0534(3) 0.88833(19) 0.0342(8) Uani 1 1 d . . . . .
H71 H 0.364328 -0.058982 0.848394 0.041 Uiso 1 1 calc R U . . .
C72 C 0.3466(2) 0.0134(2) 0.91114(17) 0.0281(7) Uani 1 1 d . . . . .
H72 H 0.380400 0.053935 0.886903 0.034 Uiso 1 1 calc R U . . .
C73 C 0.2050(2) 0.2028(2) 0.98197(15) 0.0228(7) Uani 1 1 d . . . . .
C74 C 0.1278(2) 0.1869(3) 0.97230(18) 0.0299(8) Uani 1 1 d . . . . .
H74 H 0.128973 0.126809 0.973659 0.036 Uiso 1 1 calc R U . . .
C75 C 0.0488(3) 0.2581(3) 0.9606(2) 0.0394(9) Uani 1 1 d . . . . .
H75 H -0.004723 0.246915 0.954674 0.047 Uiso 1 1 calc R U . . .
C76 C 0.0477(3) 0.3459(3) 0.9576(2) 0.0380(9) Uani 1 1 d . . . . .
H76 H -0.006485 0.395431 0.948443 0.046 Uiso 1 1 calc R U . . .
C77 C 0.1249(3) 0.3620(3) 0.96793(19) 0.0368(9) Uani 1 1 d . . . . .
H77 H 0.123427 0.422039 0.966918 0.044 Uiso 1 1 calc R U . . .
C78 C 0.2039(2) 0.2909(2) 0.97968(17) 0.0280(7) Uani 1 1 d . . . . .
H78 H 0.257330 0.301850 0.986173 0.034 Uiso 1 1 calc R U . . .
C79 C 0.3302(2) 0.0626(2) 1.08503(16) 0.0255(7) Uani 1 1 d . . . . .
C80 C 0.3997(3) -0.0183(3) 1.10875(18) 0.0340(8) Uani 1 1 d . . . . .
H80 H 0.430292 -0.050903 1.080164 0.041 Uiso 1 1 calc R U . . .
C81 C 0.4250(3) -0.0522(3) 1.17412(19) 0.0365(9) Uani 1 1 d . . . . .
H81 H 0.473489 -0.107154 1.189970 0.044 Uiso 1 1 calc R U . . .
C82 C 0.3797(3) -0.0061(3) 1.21570(18) 0.0342(8) Uani 1 1 d . . . . .
H82 H 0.397625 -0.028537 1.260189 0.041 Uiso 1 1 calc R U . . .
C83 C 0.3081(3) 0.0729(3) 1.19320(18) 0.0360(9) Uani 1 1 d . . . . .
H83 H 0.275429 0.103060 1.222599 0.043 Uiso 1 1 calc R U . . .
C84 C 0.2837(2) 0.1082(3) 1.12742(17) 0.0298(8) Uani 1 1 d . . . . .
H84 H 0.235350 0.163346 1.111655 0.036 Uiso 1 1 calc R U . . .
P2 P 0.01750(5) 0.22317(6) 0.33343(4) 0.0204(2) Uani 1 1 d . . . . .
C91 C 0.1224(2) 0.1321(2) 0.34735(16) 0.0232(7) Uani 1 1 d . . . . .
C92 C 0.1233(2) 0.0457(2) 0.34515(17) 0.0275(7) Uani 1 1 d . . . . .
H92 H 0.069954 0.037113 0.335772 0.033 Uiso 1 1 calc R U . . .
C93 C 0.2023(2) -0.0278(3) 0.35673(17) 0.0302(8) Uani 1 1 d . . . . .
H93 H 0.202928 -0.086293 0.355096 0.036 Uiso 1 1 calc R U . . .
C94 C 0.2793(2) -0.0153(3) 0.37048(17) 0.0332(8) Uani 1 1 d . . . . .
H94 H 0.333018 -0.065386 0.378755 0.040 Uiso 1 1 calc R U . . .
C95 C 0.2786(2) 0.0705(3) 0.3723(2) 0.0374(9) Uani 1 1 d . . . . .
H95 H 0.332228 0.078719 0.381479 0.045 Uiso 1 1 calc R U . . .
C96 C 0.2006(2) 0.1443(3) 0.36093(17) 0.0284(7) Uani 1 1 d . . . . .
H96 H 0.200689 0.202652 0.362423 0.034 Uiso 1 1 calc R U . . .
C97 C -0.0057(2) 0.2737(2) 0.24682(16) 0.0213(7) Uani 1 1 d . . . . .
C98 C -0.0788(2) 0.3533(2) 0.22539(17) 0.0276(7) Uani 1 1 d . . . . .
H98 H -0.111617 0.381884 0.255574 0.033 Uiso 1 1 calc R U . . .
C99 C -0.1034(3) 0.3904(2) 0.15963(18) 0.0318(8) Uani 1 1 d . . . . .
H99 H -0.153819 0.443631 0.144833 0.038 Uiso 1 1 calc R U . . .
C100 C -0.0536(3) 0.3492(3) 0.11595(18) 0.0314(8) Uani 1 1 d . . . . .
H100 H -0.070246 0.374568 0.071063 0.038 Uiso 1 1 calc R U . . .
C101 C 0.0202(2) 0.2714(3) 0.13667(18) 0.0316(8) Uani 1 1 d . . . . .
H101 H 0.054262 0.244380 0.106087 0.038 Uiso 1 1 calc R U . . .
C102 C 0.0439(2) 0.2331(2) 0.20283(17) 0.0270(7) Uani 1 1 d . . . . .
H102 H 0.093954 0.179417 0.217593 0.032 Uiso 1 1 calc R U . . .
C103 C -0.0663(2) 0.1691(2) 0.37410(15) 0.0209(6) Uani 1 1 d . . . . .
C104 C -0.1323(2) 0.1657(2) 0.33862(17) 0.0239(7) Uani 1 1 d . . . . .
H104 H -0.136471 0.196102 0.292516 0.029 Uiso 1 1 calc R U . . .
C105 C -0.1924(2) 0.1169(2) 0.37172(18) 0.0279(7) Uani 1 1 d . . . . .
H105 H -0.237372 0.113598 0.347915 0.033 Uiso 1 1 calc R U . . .
C106 C -0.1867(2) 0.0735(2) 0.43875(18) 0.0278(7) Uani 1 1 d . . . . .
H106 H -0.228591 0.041688 0.461100 0.033 Uiso 1 1 calc R U . . .
C107 C -0.1195(2) 0.0763(2) 0.47378(17) 0.0270(7) Uani 1 1 d . . . . .
H107 H -0.115509 0.045431 0.519851 0.032 Uiso 1 1 calc R U . . .
C108 C -0.0592(2) 0.1229(2) 0.44261(16) 0.0243(7) Uani 1 1 d . . . . .
H108 H -0.013311 0.124078 0.466672 0.029 Uiso 1 1 calc R U . . .
C109 C 0.0207(2) 0.3150(2) 0.36143(16) 0.0228(7) Uani 1 1 d . . . . .
C110 C -0.0229(2) 0.3269(2) 0.41785(18) 0.0271(7) Uani 1 1 d . . . . .
H110 H -0.058361 0.287908 0.441741 0.033 Uiso 1 1 calc R U . . .
C111 C -0.0149(2) 0.3954(3) 0.43934(19) 0.0322(8) Uani 1 1 d . . . . .
H111 H -0.045342 0.403959 0.477702 0.039 Uiso 1 1 calc R U . . .
C112 C 0.0376(3) 0.4518(3) 0.4050(2) 0.0342(8) Uani 1 1 d . . . . .
H112 H 0.043715 0.498143 0.420288 0.041 Uiso 1 1 calc R U . . .
C113 C 0.0810(2) 0.4406(3) 0.3486(2) 0.0324(8) Uani 1 1 d . . . . .
H113 H 0.116937 0.479311 0.325246 0.039 Uiso 1 1 calc R U . . .
C114 C 0.0722(2) 0.3728(2) 0.32594(18) 0.0293(8) Uani 1 1 d . . . . .
H114 H 0.100955 0.365891 0.286685 0.035 Uiso 1 1 calc R U . . .
P3 P 0.63550(5) 0.45133(6) 0.33499(4) 0.02021(19) Uani 1 1 d . . . . .
C141 C 0.7210(2) 0.5037(2) 0.29666(16) 0.0215(6) Uani 1 1 d . . . . .
C142 C 0.7174(2) 0.5485(2) 0.22876(16) 0.0215(7) Uani 1 1 d . . . . .
H142 H 0.672193 0.548282 0.203569 0.026 Uiso 1 1 calc R U . . .
C143 C 0.7808(2) 0.5935(2) 0.19865(18) 0.0266(7) Uani 1 1 d . . . . .
H143 H 0.779526 0.623579 0.152502 0.032 Uiso 1 1 calc R U . . .
C144 C 0.8462(2) 0.5946(2) 0.2360(2) 0.0301(8) Uani 1 1 d . . . . .
H144 H 0.889999 0.624404 0.215053 0.036 Uiso 1 1 calc R U . . .
C145 C 0.8479(2) 0.5526(3) 0.3033(2) 0.0324(8) Uani 1 1 d . . . . .
H145 H 0.891432 0.555787 0.328438 0.039 Uiso 1 1 calc R U . . .
C146 C 0.7861(2) 0.5058(2) 0.33453(17) 0.0251(7) Uani 1 1 d . . . . .
H146 H 0.787910 0.475733 0.380682 0.030 Uiso 1 1 calc R U . . .
C147 C 0.6565(2) 0.4019(2) 0.42179(16) 0.0236(7) Uani 1 1 d . . . . .
C148 C 0.7246(3) 0.3169(3) 0.44562(18) 0.0333(8) Uani 1 1 d . . . . .
H148 H 0.752774 0.283523 0.416961 0.040 Uiso 1 1 calc R U . . .
C149 C 0.7504(3) 0.2823(3) 0.51002(19) 0.0383(9) Uani 1 1 d . . . . .
H149 H 0.797545 0.226034 0.525789 0.046 Uiso 1 1 calc R U . . .
C150 C 0.7067(3) 0.3305(3) 0.55215(18) 0.0373(9) Uani 1 1 d . . . . .
H150 H 0.723593 0.306216 0.596965 0.045 Uiso 1 1 calc R U . . .
C151 C 0.6387(3) 0.4137(3) 0.52912(18) 0.0347(9) Uani 1 1 d . . . . .
H151 H 0.609354 0.445976 0.558214 0.042 Uiso 1 1 calc R U . . .
C152 C 0.6137(2) 0.4495(3) 0.46418(17) 0.0291(8) Uani 1 1 d . . . . .
H152 H 0.567397 0.506507 0.448424 0.035 Uiso 1 1 calc R U . . .
C153 C 0.5319(3) 0.6318(2) 0.31671(18) 0.0313(8) Uani 1 1 d . . . . .
H153 H 0.584887 0.640579 0.326510 0.038 Uiso 1 1 calc R U . . .
C154 C 0.4532(3) 0.7057(3) 0.3018(2) 0.0371(9) Uani 1 1 d . . . . .
H154 H 0.452124 0.765103 0.301986 0.044 Uiso 1 1 calc R U . . .
C155 C 0.3766(3) 0.6926(3) 0.28658(18) 0.0389(10) Uani 1 1 d . . . . .
H155 H 0.323336 0.743255 0.276390 0.047 Uiso 1 1 calc R U . . .
C156 C 0.3767(2) 0.6073(3) 0.28608(19) 0.0372(9) Uani 1 1 d . . . . .
H156 H 0.323868 0.599250 0.275340 0.045 Uiso 1 1 calc R U . . .
C157 C 0.4547(2) 0.5324(3) 0.30140(17) 0.0274(7) Uani 1 1 d . . . . .
H157 H 0.455038 0.473284 0.301104 0.033 Uiso 1 1 calc R U . . .
C158 C 0.5317(2) 0.5446(2) 0.31705(16) 0.0239(7) Uani 1 1 d . . . . .
C159 C 0.6329(2) 0.3598(2) 0.30683(16) 0.0220(7) Uani 1 1 d . . . . .
C160 C 0.6777(2) 0.3492(2) 0.25029(17) 0.0285(7) Uani 1 1 d . . . . .
H160 H 0.712916 0.388547 0.226679 0.034 Uiso 1 1 calc R U . . .
C161 C 0.6698(3) 0.2793(3) 0.22883(19) 0.0367(9) Uani 1 1 d . . . . .
H161 H 0.699524 0.271577 0.190045 0.044 Uiso 1 1 calc R U . . .
C162 C 0.6193(3) 0.2216(3) 0.2634(2) 0.0352(9) Uani 1 1 d . . . . .
H162 H 0.614850 0.174292 0.248552 0.042 Uiso 1 1 calc R U . . .
C163 C 0.5753(2) 0.2324(3) 0.3196(2) 0.0328(8) Uani 1 1 d . . . . .
H163 H 0.540102 0.192925 0.342945 0.039 Uiso 1 1 calc R U . . .
C164 C 0.5822(2) 0.3008(2) 0.34223(18) 0.0285(7) Uani 1 1 d . . . . .
H164 H 0.552861 0.307389 0.381377 0.034 Uiso 1 1 calc R U . . .


_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 N12B 1.945(13) . ?
Co1 N1 1.966(3) . ?
Co1 N12 1.972(3) . ?
Co1 N2 1.988(3) . ?
Co1 N11 1.996(3) . ?
Co1 N1B 1.999(12) . ?
Co1 N2B 2.000(12) . ?
Co1 N11B 2.043(12) . ?
F1 C4 1.349(5) . ?
F2 C5 1.346(5) . ?
F3 C6 1.357(5) . ?
F4 C7 1.376(6) . ?
F5 C8 1.339(5) . ?
F6 C10 1.355(9) . ?
F7 C11 1.355(6) . ?
F8 C12 1.340(5) . ?
F9 C13 1.349(7) . ?
F10 C14 1.356(5) . ?
O1 C1 1.226(5) . ?
O2 C2 1.232(5) . ?
N1 C1 1.360(7) . ?
N1 C3 1.409(5) . ?
N2 C2 1.354(5) . ?
N2 C9 1.406(5) . ?
C1 C2 1.546(7) . ?
C3 C8 1.369(6) . ?
C3 C4 1.396(5) . ?
C4 C5 1.382(6) . ?
C5 C6 1.367(7) . ?
C6 C7 1.372(6) . ?
C7 C8 1.397(6) . ?
C9 C10 1.364(8) . ?
C9 C14 1.399(6) . ?
C10 C11 1.392(7) . ?
C11 C12 1.370(8) . ?
C12 C13 1.376(7) . ?
C13 C14 1.365(6) . ?
F1B C4B 1.347(15) . ?
F2B C5B 1.342(15) . ?
F3B C6B 1.343(15) . ?
F4B C7B 1.404(16) . ?
F5B C8B 1.323(15) . ?
F6B C10B 1.329(16) . ?
F7B C11B 1.366(15) . ?
F8B C12B 1.344(15) . ?
F9B C13B 1.332(15) . ?
F10B C14B 1.369(15) . ?
O1B C1B 1.227(15) . ?
O2B C2B 1.233(14) . ?
N1B C1B 1.369(16) . ?
N1B C3B 1.405(13) . ?
N2B C2B 1.352(14) . ?
N2B C9B 1.405(14) . ?
C1B C2B 1.531(15) . ?
C3B C4B 1.376(14) . ?
C3B C8B 1.394(14) . ?
C4B C5B 1.381(14) . ?
C5B C6B 1.353(15) . ?
C6B C7B 1.377(15) . ?
C7B C8B 1.413(15) . ?
C9B C10B 1.373(15) . ?
C9B C14B 1.404(15) . ?
C10B C11B 1.390(15) . ?
C11B C12B 1.349(15) . ?
C12B C13B 1.403(15) . ?
C13B C14B 1.376(15) . ?
F11 C24 1.365(5) . ?
F12 C25 1.356(5) . ?
F13 C26 1.348(5) . ?
F14 C27 1.329(5) . ?
F15 C28 1.344(5) . ?
F16 C30 1.339(5) . ?
F17 C31 1.352(6) . ?
F18 C32 1.350(5) . ?
F19 C33 1.381(6) . ?
F20 C34 1.365(5) . ?
O11 C21 1.216(4) . ?
O12 C22 1.225(5) . ?
N11 C21 1.363(5) . ?
N11 C23 1.401(5) . ?
N12 C22 1.350(6) . ?
N12 C29 1.400(5) . ?
C21 C22 1.551(6) . ?
C23 C28 1.391(5) . ?
C23 C24 1.392(6) . ?
C24 C25 1.358(6) . ?
C25 C26 1.378(6) . ?
C26 C27 1.382(6) . ?
C27 C28 1.383(6) . ?
C29 C34 1.396(6) . ?
C29 C30 1.405(6) . ?
C30 C31 1.372(6) . ?
C31 C32 1.359(7) . ?
C32 C33 1.391(7) . ?
C33 C34 1.345(6) . ?
F11B C24B 1.345(17) . ?
F12B C25B 1.369(16) . ?
F13B C26B 1.364(16) . ?
F14B C27B 1.357(16) . ?
F15B C28B 1.321(16) . ?
F16B C30B 1.337(17) . ?
F17B C31B 1.372(18) . ?
F18B C32B 1.344(17) . ?
F19B C33B 1.404(18) . ?
F20B C34B 1.388(17) . ?
O11B C21B 1.228(16) . ?
O12B C22B 1.228(17) . ?
N11B C21B 1.381(16) . ?
N11B C23B 1.420(16) . ?
N12B C22B 1.338(17) . ?
N12B C29B 1.381(16) . ?
C21B C22B 1.549(17) . ?
C23B C28B 1.391(16) . ?
C23B C24B 1.436(17) . ?
C24B C25B 1.361(17) . ?
C25B C26B 1.376(17) . ?
C26B C27B 1.369(17) . ?
C27B C28B 1.406(17) . ?
C29B C30B 1.390(16) . ?
C29B C34B 1.453(17) . ?
C30B C31B 1.381(17) . ?
C31B C32B 1.367(18) . ?
C32B C33B 1.394(17) . ?
C33B C34B 1.357(17) . ?
Co2 N21A 1.940(5) . ?
Co2 N21A 1.940(5) 2_665 ?
Co2 N21B 1.974(5) 2_665 ?
Co2 N21B 1.974(5) . ?
Co2 N22A 2.020(5) . ?
Co2 N22A 2.020(5) 2_665 ?
Co2 N22B 2.027(5) . ?
Co2 N22B 2.027(5) 2_665 ?
F21A C44A 1.345(7) . ?
F22A C45A 1.353(8) . ?
F23A C46A 1.340(7) . ?
F24A C47A 1.410(10) . ?
F25A C48A 1.329(9) . ?
F26A C50A 1.359(12) . ?
F27A C51A 1.335(8) . ?
F28A C52A 1.349(8) . ?
F29A C53A 1.364(10) . ?
F30A C54A 1.389(8) . ?
O21A C41A 1.226(9) . ?
O22A C42A 1.235(7) . ?
N21A C41A 1.364(10) . ?
N21A C43A 1.383(7) . ?
N22A C42A 1.352(8) . ?
N22A C49A 1.397(8) . ?
C41A C42A 1.511(10) . ?
C43A C48A 1.395(9) . ?
C43A C44A 1.396(7) . ?
C44A C45A 1.370(8) . ?
C45A C46A 1.363(9) . ?
C46A C47A 1.387(9) . ?
C47A C48A 1.385(9) . ?
C49A C50A 1.365(12) . ?
C49A C54A 1.414(9) . ?
C50A C51A 1.368(9) . ?
C51A C52A 1.375(10) . ?
C52A C53A 1.392(10) . ?
C53A C54A 1.357(9) . ?
F21B C44B 1.357(8) . ?
F22B C45B 1.369(10) . ?
F23B C46B 1.353(8) . ?
F24B C47B 1.402(11) . ?
F25B C48B 1.332(10) . ?
F26B C50B 1.333(13) . ?
F27B C51B 1.388(11) . ?
F28B C52B 1.349(10) . ?
F29B C53B 1.314(12) . ?
F30B C54B 1.353(11) . ?
O21B C41B 1.227(11) . ?
O22B C42B 1.229(8) . ?
N21B C41B 1.369(12) . ?
N21B C43B 1.387(8) . ?
N22B C42B 1.339(9) . ?
N22B C49B 1.395(8) . ?
C41B C42B 1.515(11) . ?
C43B C44B 1.389(8) . ?
C43B C48B 1.395(10) . ?
C44B C45B 1.380(9) . ?
C45B C46B 1.346(11) . ?
C46B C47B 1.393(11) . ?
C47B C48B 1.386(10) . ?
C49B C54B 1.369(11) . ?
C49B C50B 1.379(12) . ?
C50B C51B 1.376(11) . ?
C51B C52B 1.322(13) . ?
C52B C53B 1.404(13) . ?
C53B C54B 1.353(11) . ?
P1 C73 1.792(3) . ?
P1 C61 1.795(3) . ?
P1 C79 1.796(3) . ?
P1 C67 1.796(3) . ?
C61 C62 1.400(5) . ?
C61 C66 1.403(5) . ?
C62 C63 1.384(5) . ?
C63 C64 1.390(5) . ?
C64 C65 1.383(6) . ?
C65 C66 1.388(5) . ?
C67 C72 1.391(5) . ?
C67 C68 1.407(5) . ?
C68 C69 1.380(5) . ?
C69 C70 1.384(6) . ?
C70 C71 1.387(6) . ?
C71 C72 1.385(5) . ?
C73 C74 1.374(5) . ?
C73 C78 1.392(5) . ?
C74 C75 1.377(5) . ?
C75 C76 1.382(6) . ?
C76 C77 1.380(6) . ?
C77 C78 1.377(5) . ?
C79 C80 1.384(5) . ?
C79 C84 1.386(5) . ?
C80 C81 1.390(5) . ?
C81 C82 1.372(6) . ?
C82 C83 1.381(6) . ?
C83 C84 1.393(5) . ?
P2 C103 1.793(3) . ?
P2 C109 1.800(3) . ?
P2 C97 1.802(3) . ?
P2 C91 1.803(3) . ?
C91 C96 1.389(5) . ?
C91 C92 1.400(5) . ?
C92 C93 1.396(5) . ?
C93 C94 1.374(5) . ?
C94 C95 1.388(6) . ?
C95 C96 1.388(5) . ?
C97 C102 1.385(5) . ?
C97 C98 1.397(5) . ?
C98 C99 1.392(5) . ?
C99 C100 1.386(5) . ?
C100 C101 1.387(5) . ?
C101 C102 1.397(5) . ?
C103 C104 1.391(5) . ?
C103 C108 1.414(5) . ?
C104 C105 1.399(5) . ?
C105 C106 1.379(5) . ?
C106 C107 1.396(5) . ?
C107 C108 1.370(5) . ?
C109 C110 1.387(5) . ?
C109 C114 1.397(5) . ?
C110 C111 1.384(5) . ?
C111 C112 1.387(6) . ?
C112 C113 1.382(6) . ?
C113 C114 1.394(5) . ?
P3 C141 1.790(3) . ?
P3 C159 1.795(3) . ?
P3 C147 1.799(3) . ?
P3 C158 1.808(3) . ?
C141 C142 1.399(5) . ?
C141 C146 1.404(5) . ?
C142 C143 1.391(5) . ?
C143 C144 1.393(5) . ?
C144 C145 1.382(6) . ?
C145 C146 1.392(5) . ?
C147 C152 1.391(5) . ?
C147 C148 1.410(5) . ?
C148 C149 1.372(5) . ?
C149 C150 1.396(6) . ?
C150 C151 1.391(6) . ?
C151 C152 1.378(5) . ?
C153 C154 1.397(5) . ?
C153 C158 1.397(5) . ?
C154 C155 1.384(6) . ?
C155 C156 1.373(6) . ?
C156 C157 1.397(5) . ?
C157 C158 1.388(5) . ?
C159 C160 1.391(5) . ?
C159 C164 1.400(5) . ?
C160 C161 1.403(5) . ?
C161 C162 1.379(6) . ?
C162 C163 1.380(6) . ?
C163 C164 1.390(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N12 148.41(14) . . ?
N1 Co1 N2 82.38(12) . . ?
N12 Co1 N2 106.68(13) . . ?
N1 Co1 N11 105.64(13) . . ?
N12 Co1 N11 82.41(12) . . ?
N2 Co1 N11 148.90(13) . . ?
N12B Co1 N1B 162.2(9) . . ?
N12B Co1 N2B 105.7(7) . . ?
N1B Co1 N2B 80.5(5) . . ?
N12B Co1 N11B 82.7(6) . . ?
N1B Co1 N11B 104.5(7) . . ?
N2B Co1 N11B 136.5(8) . . ?
C1 N1 C3 119.1(4) . . ?
C1 N1 Co1 116.0(3) . . ?
C3 N1 Co1 124.4(2) . . ?
C2 N2 C9 116.7(3) . . ?
C2 N2 Co1 115.3(2) . . ?
C9 N2 Co1 126.9(2) . . ?
O1 C1 N1 126.6(6) . . ?
O1 C1 C2 120.8(5) . . ?
N1 C1 C2 112.5(4) . . ?
O2 C2 N2 127.1(4) . . ?
O2 C2 C1 119.9(4) . . ?
N2 C2 C1 113.0(3) . . ?
C8 C3 C4 116.5(4) . . ?
C8 C3 N1 124.5(3) . . ?
C4 C3 N1 118.6(3) . . ?
F1 C4 C5 118.0(4) . . ?
F1 C4 C3 120.2(4) . . ?
C5 C4 C3 121.8(4) . . ?
F2 C5 C6 119.9(4) . . ?
F2 C5 C4 120.0(4) . . ?
C6 C5 C4 120.1(4) . . ?
F3 C6 C5 120.0(4) . . ?
F3 C6 C7 120.1(4) . . ?
C5 C6 C7 119.9(4) . . ?
C6 C7 F4 122.0(4) . . ?
C6 C7 C8 119.3(4) . . ?
F4 C7 C8 118.7(4) . . ?
F5 C8 C3 120.7(4) . . ?
F5 C8 C7 116.5(4) . . ?
C3 C8 C7 122.5(4) . . ?
C10 C9 C14 114.8(4) . . ?
C10 C9 N2 123.9(4) . . ?
C14 C9 N2 121.0(4) . . ?
F6 C10 C9 118.8(4) . . ?
F6 C10 C11 117.5(5) . . ?
C9 C10 C11 123.4(7) . . ?
F7 C11 C12 120.7(5) . . ?
F7 C11 C10 119.8(6) . . ?
C12 C11 C10 119.4(5) . . ?
F8 C12 C11 119.7(5) . . ?
F8 C12 C13 121.0(5) . . ?
C11 C12 C13 119.3(4) . . ?
F9 C13 C14 122.2(5) . . ?
F9 C13 C12 118.2(4) . . ?
C14 C13 C12 119.6(5) . . ?
F10 C14 C13 117.4(4) . . ?
F10 C14 C9 119.1(4) . . ?
C13 C14 C9 123.5(4) . . ?
C1B N1B C3B 116.7(13) . . ?
C1B N1B Co1 115.2(12) . . ?
C3B N1B Co1 125.9(12) . . ?
C2B N2B C9B 119.6(14) . . ?
C2B N2B Co1 114.8(10) . . ?
C9B N2B Co1 121.2(14) . . ?
O1B C1B N1B 123(2) . . ?
O1B C1B C2B 122(2) . . ?
N1B C1B C2B 109.9(16) . . ?
O2B C2B N2B 128.7(15) . . ?
O2B C2B C1B 119.3(15) . . ?
N2B C2B C1B 111.1(14) . . ?
C4B C3B C8B 115.2(13) . . ?
C4B C3B N1B 119.9(14) . . ?
C8B C3B N1B 124.6(14) . . ?
F1B C4B C3B 120.4(14) . . ?
F1B C4B C5B 117.3(14) . . ?
C3B C4B C5B 122.2(13) . . ?
F2B C5B C6B 119.8(16) . . ?
F2B C5B C4B 118.5(16) . . ?
C6B C5B C4B 121.3(14) . . ?
F3B C6B C5B 121.4(16) . . ?
F3B C6B C7B 118.7(15) . . ?
C5B C6B C7B 119.6(14) . . ?
C6B C7B F4B 121(2) . . ?
C6B C7B C8B 118.1(14) . . ?
F4B C7B C8B 114.8(18) . . ?
F5B C8B C3B 121.1(14) . . ?
F5B C8B C7B 115.8(13) . . ?
C3B C8B C7B 122.5(14) . . ?
C10B C9B C14B 115.2(13) . . ?
C10B C9B N2B 121.4(14) . . ?
C14B C9B N2B 123.2(14) . . ?
F6B C10B C9B 118.9(14) . . ?
F6B C10B C11B 117.4(14) . . ?
C9B C10B C11B 123.5(14) . . ?
C12B C11B F7B 121.3(15) . . ?
C12B C11B C10B 118.3(14) . . ?
F7B C11B C10B 119.7(15) . . ?
F8B C12B C11B 119.7(15) . . ?
F8B C12B C13B 118.1(15) . . ?
C11B C12B C13B 121.1(15) . . ?
F9B C13B C14B 123.6(16) . . ?
F9B C13B C12B 118.8(15) . . ?
C14B C13B C12B 116.8(15) . . ?
F10B C14B C13B 113.3(14) . . ?
F10B C14B C9B 123.2(14) . . ?
C13B C14B C9B 123.4(15) . . ?
C21 N11 C23 117.5(3) . . ?
C21 N11 Co1 114.7(2) . . ?
C23 N11 Co1 126.2(2) . . ?
C22 N12 C29 116.1(3) . . ?
C22 N12 Co1 115.7(3) . . ?
C29 N12 Co1 126.9(2) . . ?
O11 C21 N11 127.3(4) . . ?
O11 C21 C22 120.2(3) . . ?
N11 C21 C22 112.5(3) . . ?
O12 C22 N12 127.6(5) . . ?
O12 C22 C21 119.9(4) . . ?
N12 C22 C21 112.5(4) . . ?
C28 C23 C24 115.1(4) . . ?
C28 C23 N11 120.3(3) . . ?
C24 C23 N11 124.4(4) . . ?
C25 C24 F11 116.9(4) . . ?
C25 C24 C23 123.7(4) . . ?
F11 C24 C23 119.3(4) . . ?
F12 C25 C24 121.0(4) . . ?
F12 C25 C26 119.4(4) . . ?
C24 C25 C26 119.7(4) . . ?
F13 C26 C25 120.2(4) . . ?
F13 C26 C27 120.4(4) . . ?
C25 C26 C27 119.5(4) . . ?
F14 C27 C26 119.5(4) . . ?
F14 C27 C28 121.0(4) . . ?
C26 C27 C28 119.4(4) . . ?
F15 C28 C27 118.0(4) . . ?
F15 C28 C23 119.3(3) . . ?
C27 C28 C23 122.6(4) . . ?
C34 C29 N12 125.3(4) . . ?
C34 C29 C30 115.0(4) . . ?
N12 C29 C30 119.7(4) . . ?
F16 C30 C31 119.2(4) . . ?
F16 C30 C29 118.9(4) . . ?
C31 C30 C29 121.8(4) . . ?
F17 C31 C32 120.6(4) . . ?
F17 C31 C30 118.9(5) . . ?
C32 C31 C30 120.5(4) . . ?
F18 C32 C31 121.1(5) . . ?
F18 C32 C33 119.3(5) . . ?
C31 C32 C33 119.5(4) . . ?
C34 C33 F19 120.6(5) . . ?
C34 C33 C32 119.3(4) . . ?
F19 C33 C32 120.0(5) . . ?
C33 C34 F20 117.8(4) . . ?
C33 C34 C29 123.8(4) . . ?
F20 C34 C29 118.2(4) . . ?
C21B N11B C23B 114.7(14) . . ?
C21B N11B Co1 111.8(10) . . ?
C23B N11B Co1 129.8(13) . . ?
C22B N12B C29B 126.8(17) . . ?
C22B N12B Co1 116.3(12) . . ?
C29B N12B Co1 115.9(13) . . ?
O11B C21B N11B 126.0(17) . . ?
O11B C21B C22B 120.9(15) . . ?
N11B C21B C22B 112.7(14) . . ?
O12B C22B N12B 125(2) . . ?
O12B C22B C21B 120(2) . . ?
N12B C22B C21B 114.3(16) . . ?
C28B C23B N11B 121.2(15) . . ?
C28B C23B C24B 114.9(14) . . ?
N11B C23B C24B 123.1(15) . . ?
F11B C24B C25B 120.5(15) . . ?
F11B C24B C23B 118.5(15) . . ?
C25B C24B C23B 120.9(15) . . ?
C24B C25B F12B 119.5(15) . . ?
C24B C25B C26B 122.6(15) . . ?
F12B C25B C26B 117.8(15) . . ?
F13B C26B C27B 122.6(15) . . ?
F13B C26B C25B 119.0(15) . . ?
C27B C26B C25B 118.3(14) . . ?
F14B C27B C26B 119.5(15) . . ?
F14B C27B C28B 120.5(15) . . ?
C26B C27B C28B 120.1(15) . . ?
F15B C28B C23B 119.7(15) . . ?
F15B C28B C27B 117.2(15) . . ?
C23B C28B C27B 122.8(14) . . ?
N12B C29B C30B 128.1(16) . . ?
N12B C29B C34B 117.5(15) . . ?
C30B C29B C34B 114.2(14) . . ?
F16B C30B C31B 115.4(16) . . ?
F16B C30B C29B 120.3(16) . . ?
C31B C30B C29B 124.3(16) . . ?
C32B C31B F17B 120.1(17) . . ?
C32B C31B C30B 118.1(16) . . ?
F17B C31B C30B 121.4(17) . . ?
F18B C32B C31B 116.9(17) . . ?
F18B C32B C33B 122.6(17) . . ?
C31B C32B C33B 120.2(16) . . ?
C34B C33B C32B 120.6(16) . . ?
C34B C33B F19B 113.9(19) . . ?
C32B C33B F19B 125.5(19) . . ?
C33B C34B F20B 118.3(16) . . ?
C33B C34B C29B 120.4(16) . . ?
F20B C34B C29B 118.7(16) . . ?
N21A Co2 N21A 180.0 . 2_665 ?
N21A Co2 N21B 155.0(2) . 2_665 ?
N21A Co2 N21B 25.0(2) 2_665 2_665 ?
N21B Co2 N21B 180.0 2_665 . ?
N21A Co2 N22A 74.4(2) . . ?
N21A Co2 N22A 105.6(2) 2_665 . ?
N21A Co2 N22A 105.6(2) . 2_665 ?
N21A Co2 N22A 74.4(2) 2_665 2_665 ?
N22A Co2 N22A 180.0 . 2_665 ?
N21B Co2 N22B 105.3(2) 2_665 . ?
N21B Co2 N22B 74.7(2) . . ?
N21A Co2 N22B 97.7(2) . 2_665 ?
N21A Co2 N22B 82.3(2) 2_665 2_665 ?
N21B Co2 N22B 74.7(2) 2_665 2_665 ?
N21B Co2 N22B 105.3(2) . 2_665 ?
N22A Co2 N22B 144.2(2) . 2_665 ?
N22A Co2 N22B 35.8(2) 2_665 2_665 ?
N22B Co2 N22B 180.0 . 2_665 ?
C41A N21A C43A 118.8(6) . . ?
C41A N21A Co2 117.4(6) . . ?
C43A N21A Co2 123.6(4) . . ?
C42A N22A C49A 116.4(5) . . ?
C42A N22A Co2 113.8(4) . . ?
C49A N22A Co2 126.8(4) . . ?
O21A C41A N21A 126.9(10) . . ?
O21A C41A C42A 118.4(9) . . ?
N21A C41A C42A 106.5(8) . . ?
O22A C42A N22A 128.3(6) . . ?
O22A C42A C41A 119.0(6) . . ?
N22A C42A C41A 111.5(6) . . ?
N21A C43A C48A 123.6(6) . . ?
N21A C43A C44A 120.1(5) . . ?
C48A C43A C44A 115.7(6) . . ?
F21A C44A C45A 118.6(5) . . ?
F21A C44A C43A 118.9(5) . . ?
C45A C44A C43A 122.6(6) . . ?
F22A C45A C46A 121.0(6) . . ?
F22A C45A C44A 118.4(6) . . ?
C46A C45A C44A 120.6(6) . . ?
F23A C46A C45A 121.9(6) . . ?
F23A C46A C47A 118.8(6) . . ?
C45A C46A C47A 119.2(6) . . ?
C48A C47A C46A 119.8(6) . . ?
C48A C47A F24A 116.1(7) . . ?
C46A C47A F24A 124.0(7) . . ?
F25A C48A C47A 117.3(6) . . ?
F25A C48A C43A 120.4(6) . . ?
C47A C48A C43A 122.1(7) . . ?
C50A C49A N22A 125.3(7) . . ?
C50A C49A C54A 114.4(7) . . ?
N22A C49A C54A 120.2(6) . . ?
F26A C50A C49A 119.6(7) . . ?
F26A C50A C51A 114.3(8) . . ?
C49A C50A C51A 124.3(10) . . ?
F27A C51A C50A 124.2(8) . . ?
F27A C51A C52A 116.5(6) . . ?
C50A C51A C52A 119.2(8) . . ?
F28A C52A C51A 120.7(7) . . ?
F28A C52A C53A 119.9(7) . . ?
C51A C52A C53A 119.2(6) . . ?
C54A C53A F29A 121.5(7) . . ?
C54A C53A C52A 119.3(7) . . ?
F29A C53A C52A 119.2(7) . . ?
C53A C54A F30A 118.2(6) . . ?
C53A C54A C49A 123.3(7) . . ?
F30A C54A C49A 118.5(6) . . ?
C41B N21B C43B 117.9(7) . . ?
C41B N21B Co2 114.0(7) . . ?
C43B N21B Co2 127.3(4) . . ?
C42B N22B C49B 115.9(6) . . ?
C42B N22B Co2 114.6(5) . . ?
C49B N22B Co2 127.3(5) . . ?
O21B C41B N21B 124.7(12) . . ?
O21B C41B C42B 119.7(11) . . ?
N21B C41B C42B 106.0(9) . . ?
O22B C42B N22B 128.1(7) . . ?
O22B C42B C41B 119.6(7) . . ?
N22B C42B C41B 112.2(7) . . ?
N21B C43B C44B 119.7(6) . . ?
N21B C43B C48B 123.8(7) . . ?
C44B C43B C48B 116.5(6) . . ?
F21B C44B C45B 118.9(6) . . ?
F21B C44B C43B 118.6(6) . . ?
C45B C44B C43B 122.5(6) . . ?
C46B C45B F22B 122.8(8) . . ?
C46B C45B C44B 119.9(7) . . ?
F22B C45B C44B 117.3(8) . . ?
C45B C46B F23B 121.4(8) . . ?
C45B C46B C47B 120.4(7) . . ?
F23B C46B C47B 118.3(8) . . ?
C48B C47B C46B 119.3(8) . . ?
C48B C47B F24B 117.1(9) . . ?
C46B C47B F24B 123.3(9) . . ?
F25B C48B C47B 118.8(8) . . ?
F25B C48B C43B 119.7(7) . . ?
C47B C48B C43B 121.5(8) . . ?
C54B C49B C50B 115.3(8) . . ?
C54B C49B N22B 121.6(7) . . ?
C50B C49B N22B 122.7(8) . . ?
F26B C50B C51B 117.8(9) . . ?
F26B C50B C49B 120.1(8) . . ?
C51B C50B C49B 122.1(10) . . ?
C52B C51B C50B 120.9(10) . . ?
C52B C51B F27B 120.9(9) . . ?
C50B C51B F27B 118.1(10) . . ?
C51B C52B F28B 124.4(11) . . ?
C51B C52B C53B 119.1(9) . . ?
F28B C52B C53B 116.4(11) . . ?
F29B C53B C54B 118.9(11) . . ?
F29B C53B C52B 122.2(10) . . ?
C54B C53B C52B 118.7(10) . . ?
F30B C54B C53B 117.3(9) . . ?
F30B C54B C49B 118.9(7) . . ?
C53B C54B C49B 123.7(9) . . ?
C73 P1 C61 107.22(15) . . ?
C73 P1 C79 109.96(16) . . ?
C61 P1 C79 107.33(16) . . ?
C73 P1 C67 110.54(16) . . ?
C61 P1 C67 113.30(16) . . ?
C79 P1 C67 108.43(16) . . ?
C62 C61 C66 120.2(3) . . ?
C62 C61 P1 119.2(2) . . ?
C66 C61 P1 120.3(3) . . ?
C63 C62 C61 119.4(3) . . ?
C62 C63 C64 120.3(3) . . ?
C65 C64 C63 120.4(3) . . ?
C64 C65 C66 120.3(3) . . ?
C65 C66 C61 119.3(3) . . ?
C72 C67 C68 120.3(3) . . ?
C72 C67 P1 121.5(3) . . ?
C68 C67 P1 118.0(3) . . ?
C69 C68 C67 119.5(4) . . ?
C68 C69 C70 119.8(4) . . ?
C69 C70 C71 121.0(3) . . ?
C72 C71 C70 119.8(4) . . ?
C71 C72 C67 119.5(3) . . ?
C74 C73 C78 120.2(3) . . ?
C74 C73 P1 121.6(3) . . ?
C78 C73 P1 118.2(3) . . ?
C73 C74 C75 120.1(4) . . ?
C74 C75 C76 119.8(4) . . ?
C77 C76 C75 120.4(4) . . ?
C78 C77 C76 119.9(4) . . ?
C77 C78 C73 119.6(3) . . ?
C80 C79 C84 119.6(3) . . ?
C80 C79 P1 118.8(3) . . ?
C84 C79 P1 121.4(3) . . ?
C79 C80 C81 120.4(4) . . ?
C82 C81 C80 119.8(4) . . ?
C81 C82 C83 120.4(4) . . ?
C82 C83 C84 120.0(4) . . ?
C79 C84 C83 119.8(3) . . ?
C103 P2 C109 112.65(16) . . ?
C103 P2 C97 109.14(15) . . ?
C109 P2 C97 107.59(15) . . ?
C103 P2 C91 106.79(15) . . ?
C109 P2 C91 111.39(15) . . ?
C97 P2 C91 109.24(15) . . ?
C96 C91 C92 119.7(3) . . ?
C96 C91 P2 122.6(3) . . ?
C92 C91 P2 117.7(2) . . ?
C93 C92 C91 120.1(3) . . ?
C94 C93 C92 119.9(4) . . ?
C93 C94 C95 120.1(3) . . ?
C96 C95 C94 120.8(3) . . ?
C95 C96 C91 119.5(4) . . ?
C102 C97 C98 120.5(3) . . ?
C102 C97 P2 121.6(3) . . ?
C98 C97 P2 117.8(3) . . ?
C99 C98 C97 119.7(3) . . ?
C100 C99 C98 119.4(3) . . ?
C99 C100 C101 121.1(3) . . ?
C100 C101 C102 119.5(3) . . ?
C97 C102 C101 119.7(3) . . ?
C104 C103 C108 120.5(3) . . ?
C104 C103 P2 120.9(2) . . ?
C108 C103 P2 118.3(2) . . ?
C103 C104 C105 119.1(3) . . ?
C106 C105 C104 120.3(3) . . ?
C105 C106 C107 120.1(3) . . ?
C108 C107 C106 120.9(3) . . ?
C107 C108 C103 119.0(3) . . ?
C110 C109 C114 120.0(3) . . ?
C110 C109 P2 122.0(3) . . ?
C114 C109 P2 117.9(3) . . ?
C111 C110 C109 120.0(3) . . ?
C110 C111 C112 120.2(4) . . ?
C113 C112 C111 120.1(3) . . ?
C112 C113 C114 120.2(4) . . ?
C113 C114 C109 119.5(4) . . ?
C141 P3 C159 112.90(15) . . ?
C141 P3 C147 108.18(16) . . ?
C159 P3 C147 108.00(16) . . ?
C141 P3 C158 106.04(15) . . ?
C159 P3 C158 110.97(16) . . ?
C147 P3 C158 110.73(16) . . ?
C142 C141 C146 120.9(3) . . ?
C142 C141 P3 118.4(2) . . ?
C146 C141 P3 120.6(3) . . ?
C143 C142 C141 119.1(3) . . ?
C142 C143 C144 120.1(3) . . ?
C145 C144 C143 120.6(3) . . ?
C144 C145 C146 120.4(3) . . ?
C145 C146 C141 118.9(3) . . ?
C152 C147 C148 119.8(3) . . ?
C152 C147 P3 121.7(3) . . ?
C148 C147 P3 118.2(3) . . ?
C149 C148 C147 120.3(4) . . ?
C148 C149 C150 119.4(4) . . ?
C151 C150 C149 120.6(4) . . ?
C152 C151 C150 120.1(3) . . ?
C151 C152 C147 119.8(3) . . ?
C154 C153 C158 119.1(4) . . ?
C155 C154 C153 120.0(4) . . ?
C156 C155 C154 120.9(3) . . ?
C155 C156 C157 119.9(4) . . ?
C158 C157 C156 119.8(3) . . ?
C157 C158 C153 120.4(3) . . ?
C157 C158 P3 121.9(3) . . ?
C153 C158 P3 117.7(3) . . ?
C160 C159 C164 120.6(3) . . ?
C160 C159 P3 121.1(3) . . ?
C164 C159 P3 118.3(3) . . ?
C159 C160 C161 118.6(3) . . ?
C162 C161 C160 120.7(4) . . ?
C161 C162 C163 120.3(3) . . ?
C162 C163 C164 120.3(3) . . ?
C163 C164 C159 119.4(3) . . ?

_refine_diff_density_max         0.768
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_3-sg34
_database_code_depnum_ccdc_archive 'CCDC 2240416'
loop_
_audit_author_name
_audit_author_address
'Sebastian Dechert'
;University of Goettingen
Germany
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H48 Co F20 K2 N4 O16, 2(C4 H10 O)'
_chemical_formula_sum            'C60 H68 Co F20 K2 N4 O18'
_chemical_formula_weight         1650.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   20.7015(9)
_cell_length_b                   14.4358(5)
_cell_length_c                   24.8704(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.502(4)
_cell_angle_gamma                90
_cell_volume                     7048.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    45614
_cell_measurement_theta_min      1.751
_cell_measurement_theta_max      26.049

_exptl_crystal_description       block
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             3380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.484
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7779
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45614
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         26.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             45614
_reflns_number_gt                26689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1156P)²+2.7194P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         45614
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.2214
_refine_ls_wR_factor_gt          0.1897
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.500000 0.13483(8) 0.250000 0.0326(3) Uani 1 2 d S T P . .
K1 K 0.78520(6) 0.14474(9) 0.21934(6) 0.0360(3) Uani 1 1 d . . . . .
F1 F 0.68902(16) 0.0886(2) 0.39224(15) 0.0427(8) Uani 1 1 d . . . . .
F2 F 0.7117(2) 0.1580(3) 0.49632(17) 0.0553(11) Uani 1 1 d . . . . .
F3 F 0.6461(2) 0.3135(3) 0.51241(18) 0.0651(12) Uani 1 1 d . . . . .
F4 F 0.5562(2) 0.3987(3) 0.42142(18) 0.0626(11) Uani 1 1 d . . . . .
F5 F 0.53328(18) 0.3300(3) 0.31680(18) 0.0484(9) Uani 1 1 d . . . . .
F6 F 0.55431(18) 0.1983(3) 0.09848(17) 0.0534(10) Uani 1 1 d . . . . .
F7 F 0.4798(2) 0.1496(4) -0.00751(18) 0.0740(14) Uani 1 1 d . . . . .
F8 F 0.3931(2) 0.0041(4) -0.02611(19) 0.0776(15) Uani 1 1 d . . . . .
F9 F 0.3832(2) -0.0964(3) 0.0633(2) 0.0733(13) Uani 1 1 d . . . . .
F10 F 0.46125(19) -0.0536(3) 0.16961(18) 0.0532(10) Uani 1 1 d . . . . .
O1 O 0.70441(18) 0.1653(3) 0.29134(17) 0.0366(9) Uani 1 1 d . . . . .
O2 O 0.65249(18) 0.0958(3) 0.18316(18) 0.0404(10) Uani 1 1 d . . . . .
O3 O 0.7537(2) 0.1105(3) 0.10010(19) 0.0441(10) Uani 1 1 d . . . . .
O4 O 0.7768(2) 0.2937(3) 0.1358(2) 0.0471(11) Uani 1 1 d . . . . .
O5 O 0.8195(2) 0.3298(3) 0.2526(2) 0.0456(11) Uani 1 1 d . . . . .
O6 O 0.8807(2) 0.1869(3) 0.32929(19) 0.0452(10) Uani 1 1 d . . . . .
O7 O 0.85361(19) 0.0015(3) 0.29310(19) 0.0423(10) Uani 1 1 d . . . . .
O8 O 0.8199(2) -0.0298(3) 0.1745(2) 0.0437(11) Uani 1 1 d . . . . .
N1 N 0.5941(2) 0.1725(3) 0.2956(2) 0.0329(11) Uani 1 1 d . . . . .
N2 N 0.5456(2) 0.0984(3) 0.1938(2) 0.0357(11) Uani 1 1 d . . . . .
C1 C 0.6427(3) 0.1526(4) 0.2710(2) 0.0319(12) Uani 1 1 d . . . . .
C2 C 0.6139(3) 0.1129(4) 0.2110(3) 0.0342(13) Uani 1 1 d . . . . .
C3 C 0.6124(3) 0.2094(4) 0.3500(3) 0.0332(13) Uani 1 1 d . . . . .
C4 C 0.6582(3) 0.1673(4) 0.3980(3) 0.0357(15) Uani 1 1 d . . . . .
C5 C 0.6696(3) 0.2024(5) 0.4515(3) 0.0427(16) Uani 1 1 d . . . . .
C6 C 0.6353(3) 0.2801(5) 0.4597(3) 0.0455(16) Uani 1 1 d . . . . .
C7 C 0.5899(3) 0.3227(5) 0.4142(3) 0.0433(16) Uani 1 1 d . . . . .
C8 C 0.5783(3) 0.2871(4) 0.3602(3) 0.0374(14) Uani 1 1 d . . . . .
C9 C 0.5127(3) 0.0716(4) 0.1379(3) 0.0351(14) Uani 1 1 d . . . . .
C10 C 0.5155(3) 0.1216(5) 0.0910(3) 0.0415(16) Uani 1 1 d . . . . .
C11 C 0.4759(3) 0.0993(6) 0.0365(3) 0.0506(18) Uani 1 1 d . . . . .
C12 C 0.4322(3) 0.0254(6) 0.0275(3) 0.055(2) Uani 1 1 d . . . . .
C13 C 0.4277(3) -0.0245(5) 0.0722(3) 0.0487(18) Uani 1 1 d . . . . .
C14 C 0.4671(3) -0.0029(4) 0.1262(3) 0.0431(16) Uani 1 1 d . . . . .
C21 C 0.7491(3) 0.1843(5) 0.0611(3) 0.0471(16) Uani 1 1 d . . . . .
H21A H 0.716047 0.168635 0.023679 0.056 Uiso 1 1 calc R U . . .
H21B H 0.794035 0.195623 0.056120 0.056 Uiso 1 1 calc R U . . .
C22 C 0.7260(3) 0.2686(5) 0.0849(3) 0.0510(17) Uani 1 1 d . . . . .
H22A H 0.718124 0.320192 0.057325 0.061 Uiso 1 1 calc R U . . .
H22B H 0.682739 0.255475 0.092405 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7618(4) 0.3773(4) 0.1583(3) 0.0525(18) Uani 1 1 d . . . . .
H23A H 0.718172 0.371322 0.166490 0.063 Uiso 1 1 calc R U . . .
H23B H 0.756941 0.427779 0.130350 0.063 Uiso 1 1 calc R U . . .
C24 C 0.8176(4) 0.3996(5) 0.2113(3) 0.0545(18) Uani 1 1 d . . . . .
H24A H 0.861729 0.401645 0.203691 0.065 Uiso 1 1 calc R U . . .
H24B H 0.809534 0.461074 0.225670 0.065 Uiso 1 1 calc R U . . .
C25 C 0.8694(3) 0.3467(5) 0.3056(3) 0.0511(17) Uani 1 1 d . . . . .
H25A H 0.863124 0.409338 0.319334 0.061 Uiso 1 1 calc R U . . .
H25B H 0.915484 0.343418 0.301654 0.061 Uiso 1 1 calc R U . . .
C26 C 0.8626(3) 0.2751(5) 0.3471(3) 0.0483(17) Uani 1 1 d . . . . .
H26A H 0.893097 0.290172 0.385630 0.058 Uiso 1 1 calc R U . . .
H26B H 0.815117 0.273487 0.348031 0.058 Uiso 1 1 calc R U . . .
C27 C 0.8755(3) 0.1141(5) 0.3661(3) 0.0518(17) Uani 1 1 d . . . . .
H27A H 0.827565 0.106579 0.364972 0.062 Uiso 1 1 calc R U . . .
H27B H 0.903378 0.128654 0.405562 0.062 Uiso 1 1 calc R U . . .
C28 C 0.9004(3) 0.0267(5) 0.3471(3) 0.0512(17) Uani 1 1 d . . . . .
H28A H 0.946399 0.036497 0.343829 0.061 Uiso 1 1 calc R U . . .
H28B H 0.903276 -0.023293 0.374937 0.061 Uiso 1 1 calc R U . . .
C29 C 0.8750(4) -0.0770(5) 0.2688(3) 0.0507(17) Uani 1 1 d . . . . .
H29A H 0.882683 -0.130059 0.295283 0.061 Uiso 1 1 calc R U . . .
H29B H 0.918324 -0.063139 0.261519 0.061 Uiso 1 1 calc R U . . .
C30 C 0.8220(4) -0.1003(4) 0.2153(3) 0.0489(17) Uani 1 1 d . . . . .
H30A H 0.832221 -0.160939 0.201251 0.059 Uiso 1 1 calc R U . . .
H30B H 0.777183 -0.104848 0.221596 0.059 Uiso 1 1 calc R U . . .
C31 C 0.7706(3) -0.0479(5) 0.1209(3) 0.0480(16) Uani 1 1 d . . . . .
H31A H 0.724497 -0.049372 0.124803 0.058 Uiso 1 1 calc R U . . .
H31B H 0.779650 -0.108925 0.106601 0.058 Uiso 1 1 calc R U . . .
C32 C 0.7744(3) 0.0260(5) 0.0806(3) 0.0468(16) Uani 1 1 d . . . . .
H32A H 0.821533 0.031650 0.079329 0.056 Uiso 1 1 calc R U . . .
H32B H 0.743931 0.011152 0.042067 0.056 Uiso 1 1 calc R U . . .
C81 C 0.9366(6) 0.1062(7) -0.0012(5) 0.100(3) Uani 1 1 d . . . . .
H81A H 0.943001 0.134065 -0.035057 0.150 Uiso 1 1 calc R U . . .
H81B H 0.891851 0.076143 -0.011419 0.150 Uiso 1 1 calc R U . . .
H81C H 0.972277 0.060070 0.014650 0.150 Uiso 1 1 calc R U . . .
C82 C 0.9404(5) 0.1790(7) 0.0414(5) 0.088(3) Uani 1 1 d . . . . .
H82A H 0.984448 0.212143 0.050208 0.105 Uiso 1 1 calc R U . . .
H82B H 0.903290 0.224476 0.026195 0.105 Uiso 1 1 calc R U . . .
O21 O 0.9344(3) 0.1377(4) 0.0917(3) 0.0768(17) Uani 1 1 d . . . . .
C83 C 0.9400(5) 0.2006(7) 0.1376(5) 0.100(4) Uani 1 1 d . . . . .
H83A H 0.903058 0.247106 0.125818 0.120 Uiso 1 1 calc R U . . .
H83B H 0.984114 0.233729 0.147198 0.120 Uiso 1 1 calc R U . . .
C84 C 0.9355(7) 0.1498(9) 0.1880(5) 0.121(4) Uani 1 1 d . . . . .
H84A H 0.935040 0.194201 0.217706 0.182 Uiso 1 1 calc R U . . .
H84B H 0.974978 0.108701 0.202107 0.182 Uiso 1 1 calc R U . . .
H84C H 0.893609 0.112996 0.177620 0.182 Uiso 1 1 calc R U . . .


_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 N2 1.990(5) 2_655 ?
Co1 N2 1.990(5) . ?
Co1 N1 1.994(5) 2_655 ?
Co1 N1 1.994(5) . ?
K1 O2 2.699(4) . ?
K1 O5 2.820(5) . ?
K1 O1 2.827(4) . ?
K1 O7 2.828(4) . ?
K1 O3 2.870(5) . ?
K1 O6 2.885(5) . ?
K1 O8 2.936(5) . ?
K1 O4 2.957(5) . ?
K1 C84 3.440(12) . ?
K1 C2 3.516(5) . ?
F1 C4 1.333(7) . ?
F2 C5 1.340(7) . ?
F3 C6 1.348(8) . ?
F4 C7 1.342(7) . ?
F5 C8 1.333(7) . ?
F6 C10 1.346(7) . ?
F7 C11 1.336(8) . ?
F8 C12 1.358(8) . ?
F9 C13 1.358(8) . ?
F10 C14 1.343(8) . ?
O1 C1 1.230(6) . ?
O2 C2 1.237(7) . ?
O3 C21 1.424(8) . ?
O3 C32 1.428(7) . ?
O4 C23 1.406(8) . ?
O4 C22 1.411(8) . ?
O5 C25 1.415(8) . ?
O5 C24 1.430(8) . ?
O6 C27 1.421(8) . ?
O6 C26 1.437(7) . ?
O7 C29 1.419(7) . ?
O7 C28 1.431(8) . ?
O8 C31 1.421(8) . ?
O8 C30 1.428(8) . ?
N1 C1 1.363(7) . ?
N1 C3 1.390(8) . ?
N2 C2 1.357(7) . ?
N2 C9 1.396(8) . ?
C1 C2 1.530(8) . ?
C3 C8 1.391(8) . ?
C3 C4 1.406(9) . ?
C4 C5 1.373(10) . ?
C5 C6 1.377(9) . ?
C6 C7 1.365(10) . ?
C7 C8 1.388(10) . ?
C9 C10 1.387(9) . ?
C9 C14 1.399(8) . ?
C10 C11 1.382(10) . ?
C11 C12 1.370(10) . ?
C12 C13 1.353(11) . ?
C13 C14 1.368(10) . ?
C21 C22 1.496(9) . ?
C23 C24 1.488(10) . ?
C25 C26 1.498(10) . ?
C27 C28 1.495(9) . ?
C29 C30 1.470(10) . ?
C31 C32 1.483(10) . ?
C81 C82 1.476(14) . ?
C82 O21 1.426(11) . ?
O21 C83 1.434(11) . ?
C83 C84 1.482(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N2 149.3(3) 2_655 . ?
N2 Co1 N1 82.82(19) 2_655 2_655 ?
N2 Co1 N1 105.6(2) . 2_655 ?
N2 Co1 N1 105.6(2) 2_655 . ?
N2 Co1 N1 82.82(19) . . ?
N1 Co1 N1 148.3(3) 2_655 . ?
O2 K1 O5 118.72(13) . . ?
O2 K1 O1 59.64(12) . . ?
O5 K1 O1 81.93(12) . . ?
O2 K1 O7 105.78(13) . . ?
O5 K1 O7 118.37(13) . . ?
O1 K1 O7 86.61(12) . . ?
O2 K1 O3 74.75(12) . . ?
O5 K1 O3 114.79(13) . . ?
O1 K1 O3 133.35(12) . . ?
O7 K1 O3 116.56(13) . . ?
O2 K1 O6 133.62(13) . . ?
O5 K1 O6 59.30(13) . . ?
O1 K1 O6 75.09(12) . . ?
O7 K1 O6 59.22(12) . . ?
O3 K1 O6 151.44(13) . . ?
O2 K1 O8 89.67(12) . . ?
O5 K1 O8 148.81(13) . . ?
O1 K1 O8 126.56(12) . . ?
O7 K1 O8 59.08(13) . . ?
O3 K1 O8 57.49(13) . . ?
O6 K1 O8 111.39(13) . . ?
O2 K1 O4 97.42(13) . . ?
O5 K1 O4 58.01(14) . . ?
O1 K1 O4 117.01(12) . . ?
O7 K1 O4 153.30(12) . . ?
O3 K1 O4 57.00(12) . . ?
O6 K1 O4 112.50(13) . . ?
O8 K1 O4 108.92(13) . . ?
O2 K1 C84 145.9(2) . . ?
O5 K1 C84 83.4(2) . . ?
O1 K1 C84 154.2(2) . . ?
O7 K1 C84 81.9(2) . . ?
O3 K1 C84 72.2(2) . . ?
O6 K1 C84 79.2(2) . . ?
O8 K1 C84 65.5(2) . . ?
O4 K1 C84 71.4(3) . . ?
O2 K1 C2 17.36(13) . . ?
O5 K1 C2 107.25(13) . . ?
O1 K1 C2 42.49(12) . . ?
O7 K1 C2 103.32(13) . . ?
O3 K1 C2 91.29(13) . . ?
O6 K1 C2 117.26(13) . . ?
O8 K1 C2 103.24(13) . . ?
O4 K1 C2 102.73(13) . . ?
C84 K1 C2 163.2(2) . . ?
C1 O1 K1 118.0(4) . . ?
C2 O2 K1 122.0(4) . . ?
C21 O3 C32 111.8(5) . . ?
C21 O3 K1 121.3(4) . . ?
C32 O3 K1 120.2(4) . . ?
C23 O4 C22 112.4(5) . . ?
C23 O4 K1 108.4(4) . . ?
C22 O4 K1 107.8(4) . . ?
C25 O5 C24 113.2(5) . . ?
C25 O5 K1 118.5(4) . . ?
C24 O5 K1 120.7(4) . . ?
C27 O6 C26 112.1(5) . . ?
C27 O6 K1 106.6(4) . . ?
C26 O6 K1 108.2(3) . . ?
C29 O7 C28 113.1(5) . . ?
C29 O7 K1 117.8(4) . . ?
C28 O7 K1 118.2(4) . . ?
C31 O8 C30 112.7(5) . . ?
C31 O8 K1 109.0(3) . . ?
C30 O8 K1 107.3(4) . . ?
C1 N1 C3 120.4(5) . . ?
C1 N1 Co1 114.5(4) . . ?
C3 N1 Co1 124.9(4) . . ?
C2 N2 C9 119.2(5) . . ?
C2 N2 Co1 114.6(4) . . ?
C9 N2 Co1 125.7(4) . . ?
O1 C1 N1 127.0(5) . . ?
O1 C1 C2 119.3(5) . . ?
N1 C1 C2 113.7(5) . . ?
O2 C2 N2 125.8(6) . . ?
O2 C2 C1 120.0(5) . . ?
N2 C2 C1 114.2(5) . . ?
O2 C2 K1 40.6(3) . . ?
N2 C2 K1 165.7(4) . . ?
C1 C2 K1 79.6(3) . . ?
N1 C3 C8 119.3(5) . . ?
N1 C3 C4 124.3(6) . . ?
C8 C3 C4 116.0(6) . . ?
F1 C4 C5 118.5(6) . . ?
F1 C4 C3 119.7(6) . . ?
C5 C4 C3 121.7(6) . . ?
F2 C5 C4 119.8(6) . . ?
F2 C5 C6 119.7(6) . . ?
C4 C5 C6 120.4(6) . . ?
F3 C6 C7 120.1(6) . . ?
F3 C6 C5 120.1(6) . . ?
C7 C6 C5 119.8(6) . . ?
F4 C7 C6 120.6(6) . . ?
F4 C7 C8 119.6(6) . . ?
C6 C7 C8 119.8(6) . . ?
F5 C8 C7 118.3(6) . . ?
F5 C8 C3 119.5(6) . . ?
C7 C8 C3 122.3(6) . . ?
C10 C9 N2 123.8(6) . . ?
C10 C9 C14 115.4(6) . . ?
N2 C9 C14 120.3(6) . . ?
F6 C10 C11 117.9(6) . . ?
F6 C10 C9 119.6(6) . . ?
C11 C10 C9 122.3(6) . . ?
F7 C11 C12 119.8(7) . . ?
F7 C11 C10 120.4(7) . . ?
C12 C11 C10 119.7(7) . . ?
C13 C12 F8 120.7(7) . . ?
C13 C12 C11 119.7(7) . . ?
F8 C12 C11 119.6(8) . . ?
C12 C13 F9 119.6(7) . . ?
C12 C13 C14 120.6(6) . . ?
F9 C13 C14 119.8(7) . . ?
F10 C14 C13 119.1(6) . . ?
F10 C14 C9 118.6(6) . . ?
C13 C14 C9 122.2(7) . . ?
O3 C21 C22 107.4(5) . . ?
O4 C22 C21 108.9(5) . . ?
O4 C23 C24 109.4(6) . . ?
O5 C24 C23 108.6(5) . . ?
O5 C25 C26 108.8(5) . . ?
O6 C26 C25 107.9(6) . . ?
O6 C27 C28 108.4(6) . . ?
O7 C28 C27 108.2(5) . . ?
O7 C29 C30 108.9(5) . . ?
O8 C30 C29 109.0(5) . . ?
O8 C31 C32 109.0(5) . . ?
O3 C32 C31 107.5(5) . . ?
O21 C82 C81 109.3(8) . . ?
C82 O21 C83 115.1(8) . . ?
O21 C83 C84 110.5(9) . . ?
C83 C84 K1 120.5(8) . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_6-sg40
_database_code_depnum_ccdc_archive 'CCDC 2240418'
loop_
_audit_author_name
_audit_author_address
'Sebastian Dechert'
;University of Goettingen
Germany
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H48 F20 K2 N4 O16 Zn, 2(C4 H10 O)'
_chemical_formula_sum            'C60 H68 F20 K2 N4 O18 Zn'
_chemical_formula_weight         1656.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   20.7537(6)
_cell_length_b                   14.4628(3)
_cell_length_c                   24.8305(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.382(2)
_cell_angle_gamma                90
_cell_volume                     7072.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    50226
_cell_measurement_theta_min      1.728
_cell_measurement_theta_max      26.847

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             3392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.450
_exptl_absorpt_coefficient_mu    0.587
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_T_max  0.6809
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50226
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.728
_diffrn_reflns_theta_max         26.847
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7506
_reflns_number_gt                6621
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0944P)²+11.7402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7506
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.000000 0.36485(3) 0.250000 0.02440(13) Uani 1 2 d S T P . .
K1 K 0.28357(3) 0.35679(4) 0.21921(3) 0.02809(15) Uani 1 1 d . . . . .
F1 F -0.04025(10) 0.55508(14) 0.17053(8) 0.0437(4) Uani 1 1 d . . . . .
F2 F -0.11942(11) 0.59615(16) 0.06444(10) 0.0589(6) Uani 1 1 d . . . . .
F3 F -0.10802(11) 0.4972(2) -0.02528(8) 0.0613(7) Uani 1 1 d . . . . .
F4 F -0.02018(12) 0.35321(18) -0.00686(8) 0.0579(6) Uani 1 1 d . . . . .
F5 F 0.05480(10) 0.30617(14) 0.09883(8) 0.0434(4) Uani 1 1 d . . . . .
F6 F 0.18860(9) 0.40931(12) 0.39178(8) 0.0368(4) Uani 1 1 d . . . . .
F7 F 0.21123(11) 0.33899(16) 0.49590(8) 0.0482(5) Uani 1 1 d . . . . .
F8 F 0.14520(13) 0.18489(18) 0.51201(8) 0.0586(6) Uani 1 1 d . . . . .
F9 F 0.05469(13) 0.10049(16) 0.42118(10) 0.0567(6) Uani 1 1 d . . . . .
F10 F 0.03198(10) 0.16945(14) 0.31605(8) 0.0418(4) Uani 1 1 d . . . . .
O1 O 0.15189(10) 0.40671(15) 0.18393(9) 0.0326(4) Uani 1 1 d . . . . .
O2 O 0.20332(10) 0.33543(14) 0.29136(8) 0.0297(4) Uani 1 1 d . . . . .
O11 O 0.35278(11) 0.49935(15) 0.29282(9) 0.0348(5) Uani 1 1 d . . . . .
O12 O 0.37973(11) 0.31438(16) 0.32903(9) 0.0377(5) Uani 1 1 d . . . . .
O13 O 0.31891(11) 0.17181(15) 0.25214(9) 0.0361(5) Uani 1 1 d . . . . .
O14 O 0.27685(11) 0.20855(15) 0.13580(9) 0.0371(5) Uani 1 1 d . . . . .
O15 O 0.25316(12) 0.39118(16) 0.09935(9) 0.0367(5) Uani 1 1 d . . . . .
O16 O 0.31869(11) 0.53120(15) 0.17398(9) 0.0366(5) Uani 1 1 d . . . . .
N1 N 0.04547(11) 0.40609(16) 0.19452(10) 0.0269(5) Uani 1 1 d . . . . .
N2 N 0.09347(11) 0.32538(16) 0.29467(9) 0.0258(5) Uani 1 1 d . . . . .
C1 C 0.11283(14) 0.39004(18) 0.21082(11) 0.0260(5) Uani 1 1 d . . . . .
C2 C 0.14186(13) 0.34751(18) 0.27131(11) 0.0248(5) Uani 1 1 d . . . . .
C3 C 0.01231(13) 0.43150(19) 0.13844(11) 0.0269(5) Uani 1 1 d . . . . .
C4 C -0.03402(15) 0.5050(2) 0.12701(13) 0.0326(6) Uani 1 1 d . . . . .
C5 C -0.07436(16) 0.5267(2) 0.07290(14) 0.0394(7) Uani 1 1 d . . . . .
C6 C -0.06916(16) 0.4763(3) 0.02758(13) 0.0432(8) Uani 1 1 d . . . . .
C7 C -0.02424(16) 0.4042(3) 0.03694(13) 0.0394(7) Uani 1 1 d . . . . .
C8 C 0.01553(15) 0.3817(2) 0.09160(13) 0.0328(6) Uani 1 1 d . . . . .
C9 C 0.11157(13) 0.28914(19) 0.34976(11) 0.0258(5) Uani 1 1 d . . . . .
C10 C 0.15727(14) 0.3303(2) 0.39701(12) 0.0283(5) Uani 1 1 d . . . . .
C11 C 0.16868(16) 0.2953(2) 0.45113(12) 0.0350(6) Uani 1 1 d . . . . .
C12 C 0.13440(17) 0.2182(2) 0.45934(13) 0.0388(7) Uani 1 1 d . . . . .
C13 C 0.08850(17) 0.1757(2) 0.41366(14) 0.0372(7) Uani 1 1 d . . . . .
C14 C 0.07757(14) 0.2115(2) 0.35992(12) 0.0312(6) Uani 1 1 d . . . . .
C21 C 0.39924(18) 0.4744(2) 0.34634(14) 0.0429(7) Uani 1 1 d . . . . .
H21A H 0.402146 0.524512 0.374179 0.052 Uiso 1 1 calc R U . . .
H21B H 0.444998 0.464770 0.342884 0.052 Uiso 1 1 calc R U . . .
C22 C 0.37487(18) 0.3872(3) 0.36597(14) 0.0423(7) Uani 1 1 d . . . . .
H22A H 0.403051 0.372954 0.405351 0.051 Uiso 1 1 calc R U . . .
H22B H 0.327189 0.394599 0.365289 0.051 Uiso 1 1 calc R U . . .
C23 C 0.36171(18) 0.2275(2) 0.34652(14) 0.0421(7) Uani 1 1 d . . . . .
H23A H 0.314344 0.229379 0.347327 0.050 Uiso 1 1 calc R U . . .
H23B H 0.391876 0.212707 0.385178 0.050 Uiso 1 1 calc R U . . .
C24 C 0.36862(17) 0.1547(2) 0.30537(15) 0.0427(7) Uani 1 1 d . . . . .
H24A H 0.414604 0.157195 0.301449 0.051 Uiso 1 1 calc R U . . .
H24B H 0.361823 0.092538 0.319341 0.051 Uiso 1 1 calc R U . . .
C25 C 0.3175(2) 0.1024(2) 0.21125(16) 0.0465(8) Uani 1 1 d . . . . .
H25A H 0.309761 0.041057 0.225829 0.056 Uiso 1 1 calc R U . . .
H25B H 0.361627 0.100691 0.203738 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2619(2) 0.1236(2) 0.15789(15) 0.0446(8) Uani 1 1 d . . . . .
H26A H 0.258139 0.073518 0.129892 0.054 Uiso 1 1 calc R U . . .
H26B H 0.218147 0.128415 0.165730 0.054 Uiso 1 1 calc R U . . .
C27 C 0.22601(18) 0.2331(2) 0.08461(14) 0.0422(7) Uani 1 1 d . . . . .
H27A H 0.182663 0.245600 0.092000 0.051 Uiso 1 1 calc R U . . .
H27B H 0.218657 0.181702 0.056972 0.051 Uiso 1 1 calc R U . . .
C28 C 0.24903(18) 0.3178(2) 0.06113(13) 0.0394(7) Uani 1 1 d . . . . .
H28A H 0.293999 0.306728 0.056373 0.047 Uiso 1 1 calc R U . . .
H28B H 0.216350 0.333189 0.023586 0.047 Uiso 1 1 calc R U . . .
C29 C 0.27383(17) 0.4748(2) 0.08015(13) 0.0383(7) Uani 1 1 d . . . . .
H29A H 0.243748 0.489542 0.041449 0.046 Uiso 1 1 calc R U . . .
H29B H 0.320937 0.469161 0.079056 0.046 Uiso 1 1 calc R U . . .
C30 C 0.26967(18) 0.5494(2) 0.12064(14) 0.0406(7) Uani 1 1 d . . . . .
H30A H 0.278619 0.610347 0.106249 0.049 Uiso 1 1 calc R U . . .
H30B H 0.223663 0.550757 0.124569 0.049 Uiso 1 1 calc R U . . .
C31 C 0.32042(19) 0.6015(2) 0.21455(14) 0.0410(7) Uani 1 1 d . . . . .
H31A H 0.275845 0.605512 0.221077 0.049 Uiso 1 1 calc R U . . .
H31B H 0.330247 0.662075 0.200307 0.049 Uiso 1 1 calc R U . . .
C32 C 0.37443(19) 0.5781(2) 0.26865(14) 0.0413(7) Uani 1 1 d . . . . .
H32A H 0.417539 0.564359 0.261136 0.050 Uiso 1 1 calc R U . . .
H32B H 0.382123 0.630992 0.295243 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4317(3) 0.3505(4) 0.1849(2) 0.0776(15) Uani 1 1 d . . . . .
H41A H 0.433742 0.307355 0.215832 0.116 Uiso 1 1 calc R U . . .
H41B H 0.387714 0.382134 0.173305 0.116 Uiso 1 1 calc R U . . .
H41C H 0.468184 0.396285 0.197993 0.116 Uiso 1 1 calc R U . . .
C42 C 0.4401(2) 0.2992(3) 0.1363(2) 0.0640(12) Uani 1 1 d . . . . .
H42A H 0.485290 0.269217 0.147264 0.077 Uiso 1 1 calc R U . . .
H42B H 0.405007 0.250383 0.124249 0.077 Uiso 1 1 calc R U . . .
O21 O 0.43375(14) 0.36211(18) 0.09075(12) 0.0522(6) Uani 1 1 d . . . . .
C43 C 0.4411(2) 0.3193(3) 0.0422(2) 0.0599(10) Uani 1 1 d . . . . .
H43A H 0.405127 0.272279 0.027611 0.072 Uiso 1 1 calc R U . . .
H43B H 0.485742 0.288171 0.051650 0.072 Uiso 1 1 calc R U . . .
C44 C 0.4356(3) 0.3926(4) -0.0023(2) 0.0766(14) Uani 1 1 d . . . . .
H44A H 0.438784 0.363661 -0.037038 0.115 Uiso 1 1 calc R U . . .
H44B H 0.472672 0.437294 0.011793 0.115 Uiso 1 1 calc R U . . .
H44C H 0.391964 0.424561 -0.010436 0.115 Uiso 1 1 calc R U . . .


_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 1.990(2) . ?
Zn1 N2 1.990(2) 2 ?
Zn1 N1 1.991(2) . ?
Zn1 N1 1.991(2) 2 ?
K1 O1 2.692(2) . ?
K1 O2 2.821(2) . ?
K1 O13 2.826(2) . ?
K1 O11 2.828(2) . ?
K1 O15 2.884(2) . ?
K1 O12 2.892(2) . ?
K1 O16 2.945(2) . ?
K1 O14 2.953(2) . ?
K1 C41 3.441(5) . ?
K1 C1 3.517(3) . ?
F1 C4 1.340(4) . ?
F2 C5 1.343(4) . ?
F3 C6 1.341(3) . ?
F4 C7 1.339(4) . ?
F5 C8 1.341(4) . ?
F6 C10 1.341(3) . ?
F7 C11 1.340(3) . ?
F8 C12 1.344(3) . ?
F9 C13 1.339(4) . ?
F10 C14 1.342(3) . ?
O1 C1 1.226(3) . ?
O2 C2 1.227(3) . ?
O11 C21 1.420(4) . ?
O11 C32 1.425(4) . ?
O12 C23 1.418(4) . ?
O12 C22 1.421(4) . ?
O13 C24 1.418(4) . ?
O13 C25 1.422(4) . ?
O14 C27 1.417(4) . ?
O14 C26 1.418(4) . ?
O15 C28 1.408(4) . ?
O15 C29 1.416(4) . ?
O16 C30 1.417(4) . ?
O16 C31 1.424(4) . ?
N1 C1 1.347(3) . ?
N1 C3 1.394(3) . ?
N2 C2 1.347(4) . ?
N2 C9 1.401(3) . ?
C1 C2 1.558(4) . ?
C3 C8 1.387(4) . ?
C3 C4 1.401(4) . ?
C4 C5 1.376(4) . ?
C5 C6 1.374(5) . ?
C6 C7 1.368(5) . ?
C7 C8 1.387(4) . ?
C9 C10 1.389(4) . ?
C9 C14 1.391(4) . ?
C10 C11 1.385(4) . ?
C11 C12 1.373(5) . ?
C12 C13 1.374(5) . ?
C13 C14 1.382(4) . ?
C21 C22 1.496(5) . ?
C23 C24 1.505(5) . ?
C25 C26 1.489(5) . ?
C27 C28 1.498(5) . ?
C29 C30 1.496(5) . ?
C31 C32 1.492(5) . ?
C41 C42 1.475(8) . ?
C42 O21 1.425(5) . ?
O21 C43 1.406(5) . ?
C43 C44 1.508(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N2 146.67(14) . 2 ?
N2 Zn1 N1 83.12(9) . . ?
N2 Zn1 N1 106.95(9) 2 . ?
N2 Zn1 N1 106.95(9) . 2 ?
N2 Zn1 N1 83.12(9) 2 2 ?
N1 Zn1 N1 145.14(14) . 2 ?
O1 K1 O2 59.60(6) . . ?
O1 K1 O13 119.49(7) . . ?
O2 K1 O13 82.18(6) . . ?
O1 K1 O11 105.74(7) . . ?
O2 K1 O11 87.17(6) . . ?
O13 K1 O11 118.07(7) . . ?
O1 K1 O15 75.44(6) . . ?
O2 K1 O15 133.88(6) . . ?
O13 K1 O15 114.47(7) . . ?
O11 K1 O15 116.26(7) . . ?
O1 K1 O12 133.76(7) . . ?
O2 K1 O12 75.41(6) . . ?
O13 K1 O12 59.16(7) . . ?
O11 K1 O12 59.10(6) . . ?
O15 K1 O12 150.58(7) . . ?
O1 K1 O16 89.66(6) . . ?
O2 K1 O16 127.06(6) . . ?
O13 K1 O16 148.05(7) . . ?
O11 K1 O16 59.05(6) . . ?
O15 K1 O16 57.23(6) . . ?
O12 K1 O16 111.17(7) . . ?
O1 K1 O14 98.50(7) . . ?
O2 K1 O14 117.32(6) . . ?
O13 K1 O14 57.74(6) . . ?
O11 K1 O14 152.18(6) . . ?
O15 K1 O14 56.97(6) . . ?
O12 K1 O14 111.92(7) . . ?
O16 K1 O14 108.48(6) . . ?
O1 K1 C41 145.21(9) . . ?
O2 K1 C41 155.06(9) . . ?
O13 K1 C41 82.88(11) . . ?
O11 K1 C41 82.40(12) . . ?
O15 K1 C41 70.80(10) . . ?
O12 K1 C41 79.80(10) . . ?
O16 K1 C41 65.18(10) . . ?
O14 K1 C41 69.86(12) . . ?
O1 K1 C1 16.95(6) . . ?
O2 K1 C1 42.86(6) . . ?
O13 K1 C1 108.14(6) . . ?
O11 K1 C1 103.62(6) . . ?
O15 K1 C1 91.53(7) . . ?
O12 K1 C1 117.89(6) . . ?
O16 K1 C1 103.07(6) . . ?
O14 K1 C1 103.52(6) . . ?
C41 K1 C1 162.06(10) . . ?
C1 O1 K1 123.22(18) . . ?
C2 O2 K1 118.24(17) . . ?
C21 O11 C32 112.7(2) . . ?
C21 O11 K1 118.43(18) . . ?
C32 O11 K1 118.29(17) . . ?
C23 O12 C22 112.4(3) . . ?
C23 O12 K1 107.85(17) . . ?
C22 O12 K1 106.44(17) . . ?
C24 O13 C25 112.8(3) . . ?
C24 O13 K1 118.73(18) . . ?
C25 O13 K1 121.14(18) . . ?
C27 O14 C26 111.8(3) . . ?
C27 O14 K1 107.73(18) . . ?
C26 O14 K1 108.98(18) . . ?
C28 O15 C29 112.2(2) . . ?
C28 O15 K1 120.81(18) . . ?
C29 O15 K1 120.25(18) . . ?
C30 O16 C31 112.3(2) . . ?
C30 O16 K1 108.96(18) . . ?
C31 O16 K1 107.21(17) . . ?
C1 N1 C3 119.0(2) . . ?
C1 N1 Zn1 114.44(18) . . ?
C3 N1 Zn1 125.29(18) . . ?
C2 N2 C9 120.2(2) . . ?
C2 N2 Zn1 114.82(17) . . ?
C9 N2 Zn1 124.44(17) . . ?
O1 C1 N1 127.2(3) . . ?
O1 C1 C2 118.8(2) . . ?
N1 C1 C2 114.0(2) . . ?
O1 C1 K1 39.83(14) . . ?
N1 C1 K1 166.44(18) . . ?
C2 C1 K1 79.20(14) . . ?
O2 C2 N2 127.8(2) . . ?
O2 C2 C1 119.0(2) . . ?
N2 C2 C1 113.2(2) . . ?
C8 C3 N1 124.2(3) . . ?
C8 C3 C4 115.8(3) . . ?
N1 C3 C4 119.6(3) . . ?
F1 C4 C5 118.7(3) . . ?
F1 C4 C3 118.7(3) . . ?
C5 C4 C3 122.5(3) . . ?
F2 C5 C6 120.0(3) . . ?
F2 C5 C4 120.2(3) . . ?
C6 C5 C4 119.9(3) . . ?
F3 C6 C7 120.4(3) . . ?
F3 C6 C5 120.2(3) . . ?
C7 C6 C5 119.4(3) . . ?
F4 C7 C6 119.7(3) . . ?
F4 C7 C8 119.7(3) . . ?
C6 C7 C8 120.6(3) . . ?
F5 C8 C7 118.1(3) . . ?
F5 C8 C3 119.9(3) . . ?
C7 C8 C3 121.8(3) . . ?
C10 C9 C14 116.3(2) . . ?
C10 C9 N2 124.5(3) . . ?
C14 C9 N2 118.9(2) . . ?
F6 C10 C11 117.8(3) . . ?
F6 C10 C9 120.4(2) . . ?
C11 C10 C9 121.7(3) . . ?
F7 C11 C12 119.8(3) . . ?
F7 C11 C10 119.9(3) . . ?
C12 C11 C10 120.2(3) . . ?
F8 C12 C11 120.0(3) . . ?
F8 C12 C13 120.2(3) . . ?
C11 C12 C13 119.8(3) . . ?
F9 C13 C12 120.3(3) . . ?
F9 C13 C14 120.3(3) . . ?
C12 C13 C14 119.3(3) . . ?
F10 C14 C13 118.2(3) . . ?
F10 C14 C9 119.1(3) . . ?
C13 C14 C9 122.6(3) . . ?
O11 C21 C22 108.6(3) . . ?
O12 C22 C21 108.3(3) . . ?
O12 C23 C24 108.7(3) . . ?
O13 C24 C23 108.3(3) . . ?
O13 C25 C26 108.9(3) . . ?
O14 C26 C25 108.7(3) . . ?
O14 C27 C28 108.4(3) . . ?
O15 C28 C27 108.3(3) . . ?
O15 C29 C30 107.6(3) . . ?
O16 C30 C29 108.5(3) . . ?
O16 C31 C32 108.6(3) . . ?
O11 C32 C31 108.3(3) . . ?
C42 C41 K1 124.1(3) . . ?
O21 C42 C41 108.8(4) . . ?
C43 O21 C42 113.1(3) . . ?
O21 C43 C44 108.4(4) . . ?

_refine_diff_density_max         0.720
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.065


# start Validation Reply Form
_vrf_RINTA01_1-sg37_21           
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Several crystals from several crystallization batches
          were tried. Although the data are not good, this was 
          the best set of data we could obtain for this compound.
;
_vrf_PLAT020_1-sg37_21           
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.197 Report
RESPONSE: Several crystals from several crystallization batches
          were tried. Although the data are not good, this was 
          the best set of data we could obtain for this compound.
;
_vrf_PLAT910_1-sg37_21           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Some reflections were effected by the beamstop. 
          These and other reflections were omitted.
;
# end Validation Reply Form
