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

####################################################################### 
# 
# 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_complex_1
_database_code_depnum_ccdc_archive 'CCDC 1451487'
_audit_update_record             
;
2016-07-24 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H76 Co3 F6 N4 O18'
_chemical_formula_sum            'C56 H76 Co3 F6 N4 O18'
_chemical_formula_weight         1383.99

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'
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                   12.3808(17)
_cell_length_b                   13.1449(17)
_cell_length_c                   22.952(3)
_cell_angle_alpha                74.656(4)
_cell_angle_beta                 82.218(4)
_cell_angle_gamma                64.016(4)
_cell_volume                     3237.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    295
_cell_measurement_reflns_used    5607
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      20.68

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1438
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.846
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38949
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.771
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             11359
_reflns_number_gt                6690
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014), PLATON (Spek, 2009)'
_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)+(0.0603P)²+2.9329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11359
_refine_ls_number_parameters     824
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.026
_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 0.88488(5) 0.82233(5) 0.17618(3) 0.04712(19) Uani 1 1 d . . . . .
Co2 Co 0.66684(5) 0.73546(5) 0.20316(3) 0.04647(19) Uani 1 1 d . . . . .
Co3 Co 0.61130(5) 0.75504(5) 0.34504(3) 0.04906(19) Uani 1 1 d . . . . .
O1 O 0.8270(3) 0.7017(2) 0.16231(13) 0.0458(7) Uani 1 1 d . . . . .
C1 C 0.9146(4) 0.5958(4) 0.1632(2) 0.0464(11) Uani 1 1 d . . . . .
C2 C 1.0325(4) 0.5864(4) 0.1477(2) 0.0541(13) Uani 1 1 d . . . . .
C3 C 1.1264(5) 0.4829(5) 0.1455(3) 0.0735(16) Uani 1 1 d . . . . .
H3 H 1.2032 0.4790 0.1351 0.088 Uiso 1 1 calc R U . . .
C4 C 1.1068(5) 0.3821(5) 0.1589(3) 0.087(2) Uani 1 1 d . . . . .
H4A H 1.1701 0.3111 0.1563 0.104 Uiso 1 1 calc R U . . .
C5 C 0.9956(5) 0.3881(5) 0.1756(3) 0.0763(17) Uani 1 1 d . . . . .
H5 H 0.9839 0.3202 0.1853 0.092 Uiso 1 1 calc R U . . .
C6 C 0.8975(4) 0.4938(4) 0.1787(2) 0.0512(12) Uani 1 1 d . . . . .
C7 C 0.7837(5) 0.4871(5) 0.2008(2) 0.0598(14) Uani 1 1 d . . . . .
H7 H 0.7844 0.4136 0.2094 0.072 Uiso 1 1 calc R U . . .
N2 N 0.6837(4) 0.5697(3) 0.20990(18) 0.0522(10) Uani 1 1 d . . . . .
C8 C 0.5845(5) 0.5371(5) 0.2356(3) 0.0673(15) Uani 1 1 d . . . . .
H8A H 0.5493 0.5715 0.2701 0.081 Uiso 1 1 calc R U . . .
H8B H 0.6168 0.4533 0.2502 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4886(6) 0.5746(7) 0.1921(3) 0.099(2) Uani 1 1 d . . . . .
H9A H 0.4284 0.5482 0.2126 0.118 Uiso 1 1 calc R U . . .
H9B H 0.4503 0.6589 0.1819 0.118 Uiso 1 1 calc R U . . .
C10 C 0.5228(12) 0.5359(10) 0.1365(5) 0.227(7) Uani 1 1 d D . . . .
H10A H 0.4570 0.5772 0.1085 0.272 Uiso 1 1 calc R U . A 1
H10B H 0.5917 0.5497 0.1177 0.272 Uiso 1 1 calc R U . A 1
O2A O 0.5503(9) 0.4219(8) 0.1511(4) 0.126(3) Uiso 0.6 1 d D . P B 1
C11A C 0.5696(13) 0.3793(12) 0.0938(5) 0.121(4) Uiso 0.6 1 d D . P B 1
H11A H 0.4959 0.4204 0.0712 0.146 Uiso 0.6 1 calc R U P B 1
H11B H 0.5871 0.2973 0.1045 0.146 Uiso 0.6 1 calc R U P B 1
C12A C 0.6733(19) 0.397(2) 0.0527(10) 0.234(11) Uiso 0.6 1 d D . P B 1
H12A H 0.6812 0.3683 0.0172 0.351 Uiso 0.6 1 calc R U P B 1
H12B H 0.6558 0.4781 0.0412 0.351 Uiso 0.6 1 calc R U P B 1
H12C H 0.7470 0.3548 0.0744 0.351 Uiso 0.6 1 calc R U P B 1
O2B O 0.4737(11) 0.4729(11) 0.1180(6) 0.108(4) Uiso 0.4 1 d D . P B 2
C11B C 0.478(3) 0.412(3) 0.0711(12) 0.214(14) Uiso 0.4 1 d D . P B 2
H11C H 0.4085 0.4540 0.0451 0.257 Uiso 0.4 1 calc R U P B 2
H11D H 0.4882 0.3325 0.0878 0.257 Uiso 0.4 1 calc R U P B 2
C12B C 0.592(4) 0.421(5) 0.040(2) 0.39(4) Uiso 0.4 1 d D . P B 2
H12D H 0.6136 0.3854 0.0064 0.581 Uiso 0.4 1 calc R U P B 2
H12E H 0.5775 0.5013 0.0265 0.581 Uiso 0.4 1 calc R U P B 2
H12F H 0.6560 0.3817 0.0685 0.581 Uiso 0.4 1 calc R U P B 2
O3 O 1.0412(3) 0.6918(3) 0.13591(15) 0.0577(9) Uani 1 1 d . . . . .
C13 C 1.1555(5) 0.6931(5) 0.1183(3) 0.0829(18) Uani 1 1 d . . . . .
H13A H 1.1485 0.7710 0.1117 0.124 Uiso 1 1 calc R U . . .
H13B H 1.2119 0.6431 0.1497 0.124 Uiso 1 1 calc R U . . .
H13C H 1.1833 0.6662 0.0817 0.124 Uiso 1 1 calc R U . . .
O5 O 0.9361(3) 0.7183(3) 0.25719(14) 0.0536(8) Uani 1 1 d . . . . .
C14 C 1.0443(4) 0.6798(4) 0.2788(2) 0.0528(12) Uani 1 1 d . . . . .
C15 C 1.0979(4) 0.5648(5) 0.3139(2) 0.0601(14) Uani 1 1 d . . . . .
C16 C 1.2082(5) 0.5233(6) 0.3395(3) 0.0835(19) Uani 1 1 d . . . . .
H16 H 1.2425 0.4476 0.3627 0.100 Uiso 1 1 calc R U . . .
C17 C 1.2681(6) 0.5940(7) 0.3307(3) 0.101(2) Uani 1 1 d . . . . .
H17 H 1.3416 0.5662 0.3488 0.121 Uiso 1 1 calc R U . . .
C18 C 1.2195(5) 0.7043(6) 0.2956(3) 0.0852(19) Uani 1 1 d . . . . .
H18 H 1.2609 0.7508 0.2895 0.102 Uiso 1 1 calc R U . . .
C19 C 1.1079(4) 0.7485(5) 0.2686(2) 0.0609(14) Uani 1 1 d . . . . .
C20 C 1.0628(5) 0.8649(5) 0.2303(2) 0.0628(14) Uani 1 1 d . . . . .
H20 H 1.1010 0.9104 0.2331 0.075 Uiso 1 1 calc R U . . .
N1 N 0.9769(4) 0.9127(3) 0.19301(19) 0.0568(11) Uani 1 1 d . . . . .
C21 C 0.9519(5) 1.0326(5) 0.1599(3) 0.0734(16) Uani 1 1 d . . . . .
H21A H 0.9594 1.0362 0.1169 0.088 Uiso 1 1 calc R U . . .
H21B H 1.0115 1.0540 0.1700 0.088 Uiso 1 1 calc R U . . .
C22 C 0.8283(6) 1.1191(5) 0.1740(3) 0.0818(18) Uani 1 1 d . . . . .
H22A H 0.8170 1.1959 0.1503 0.098 Uiso 1 1 calc R U . . .
H22B H 0.7690 1.1000 0.1615 0.098 Uiso 1 1 calc R U . . .
C23 C 0.8055(6) 1.1232(6) 0.2387(3) 0.092(2) Uani 1 1 d . . . . .
H23A H 0.7236 1.1782 0.2445 0.110 Uiso 1 1 calc R U . . .
H23B H 0.8156 1.0472 0.2631 0.110 Uiso 1 1 calc R U . . .
O6 O 0.8879(4) 1.1577(4) 0.2573(2) 0.0980(14) Uani 1 1 d . . . . .
C24 C 0.8699(10) 1.1806(8) 0.3151(4) 0.163(4) Uani 1 1 d D . . . .
H24A H 0.7855 1.2289 0.3213 0.196 Uiso 1 1 calc R U . . .
H24B H 0.9154 1.2232 0.3180 0.196 Uiso 1 1 calc R U . . .
C25 C 0.9070(11) 1.0746(10) 0.3616(5) 0.224(6) Uani 1 1 d D . . . .
H25A H 0.8938 1.0929 0.4005 0.336 Uiso 1 1 calc R U . . .
H25B H 0.8611 1.0330 0.3592 0.336 Uiso 1 1 calc R U . . .
H25C H 0.9909 1.0274 0.3559 0.336 Uiso 1 1 calc R U . . .
O7 O 1.0295(3) 0.5044(3) 0.32049(17) 0.0760(11) Uani 1 1 d . . . . .
C26 C 1.0784(6) 0.3848(5) 0.3492(3) 0.111(3) Uani 1 1 d . . . . .
H26A H 1.0199 0.3547 0.3505 0.166 Uiso 1 1 calc R U . . .
H26B H 1.1487 0.3437 0.3271 0.166 Uiso 1 1 calc R U . . .
H26C H 1.0998 0.3749 0.3897 0.166 Uiso 1 1 calc R U . . .
O8 O 0.5327(3) 0.7814(2) 0.26311(14) 0.0487(8) Uani 1 1 d . . . . .
C27 C 0.4285(4) 0.8757(4) 0.2533(2) 0.0469(12) Uani 1 1 d . . . . .
C28 C 0.3609(4) 0.9127(4) 0.3039(2) 0.0519(12) Uani 1 1 d . . . . .
C29 C 0.2510(4) 1.0074(4) 0.2987(3) 0.0673(15) Uani 1 1 d . . . . .
H29 H 0.2071 1.0298 0.3329 0.081 Uiso 1 1 calc R U . . .
C30 C 0.2066(5) 1.0692(5) 0.2410(3) 0.0758(17) Uani 1 1 d . . . . .
H30 H 0.1325 1.1332 0.2366 0.091 Uiso 1 1 calc R U . . .
C31 C 0.2710(5) 1.0361(4) 0.1916(3) 0.0653(15) Uani 1 1 d . . . . .
H31 H 0.2398 1.0782 0.1536 0.078 Uiso 1 1 calc R U . . .
C32 C 0.3831(4) 0.9405(4) 0.1957(2) 0.0507(12) Uani 1 1 d . . . . .
C33 C 0.4459(5) 0.9184(4) 0.1394(2) 0.0590(14) Uani 1 1 d . . . . .
H33 H 0.4048 0.9665 0.1044 0.071 Uiso 1 1 calc R U . . .
N3 N 0.5516(4) 0.8407(3) 0.13184(18) 0.0530(10) Uani 1 1 d . . . . .
C34 C 0.5993(5) 0.8434(5) 0.0688(2) 0.0704(15) Uani 1 1 d . . . . .
H34A H 0.6717 0.8560 0.0653 0.084 Uiso 1 1 calc R U . . .
H34B H 0.5407 0.9087 0.0419 0.084 Uiso 1 1 calc R U . . .
C35 C 0.6276(6) 0.7350(5) 0.0490(3) 0.0811(18) Uani 1 1 d . . . . .
H35A H 0.5567 0.7195 0.0546 0.097 Uiso 1 1 calc R U . . .
H35B H 0.6903 0.6700 0.0740 0.097 Uiso 1 1 calc R U . . .
C36 C 0.6693(8) 0.7451(7) -0.0178(3) 0.104(2) Uani 1 1 d . . . . .
H36A H 0.6929 0.6709 -0.0279 0.124 Uiso 1 1 calc R U . . .
H36B H 0.6022 0.8023 -0.0429 0.124 Uiso 1 1 calc R U . . .
O9 O 0.7648(5) 0.7767(4) -0.0314(2) 0.1040(15) Uani 1 1 d . . . . .
C37 C 0.8757(8) 0.6852(8) -0.0067(4) 0.128(3) Uani 1 1 d D . . . .
H37A H 0.8930 0.6154 -0.0201 0.153 Uiso 1 1 calc R U . . .
H37B H 0.8700 0.6675 0.0371 0.153 Uiso 1 1 calc R U . . .
C38 C 0.9747(8) 0.7256(9) -0.0282(4) 0.161(4) Uani 1 1 d D . . . .
H38A H 1.0499 0.6654 -0.0121 0.242 Uiso 1 1 calc R U . . .
H38B H 0.9800 0.7425 -0.0715 0.242 Uiso 1 1 calc R U . . .
H38C H 0.9570 0.7944 -0.0146 0.242 Uiso 1 1 calc R U . . .
O10 O 0.4146(3) 0.8470(3) 0.35873(16) 0.0635(9) Uani 1 1 d . . . . .
C39 C 0.3456(6) 0.8486(7) 0.4125(3) 0.122(3) Uani 1 1 d . . . . .
H39A H 0.3969 0.7985 0.4459 0.182 Uiso 1 1 calc R U . . .
H39B H 0.3068 0.9265 0.4184 0.182 Uiso 1 1 calc R U . . .
H39C H 0.2859 0.8219 0.4102 0.182 Uiso 1 1 calc R U . . .
O12 O 0.6195(3) 0.9069(3) 0.30925(14) 0.0539(8) Uani 1 1 d . . . . .
C40 C 0.5790(4) 0.9940(4) 0.3360(2) 0.0546(13) Uani 1 1 d . . . . .
C41 C 0.5249(5) 1.1092(5) 0.3009(3) 0.0698(15) Uani 1 1 d . . . . .
C42 C 0.4850(6) 1.2019(5) 0.3280(4) 0.096(2) Uani 1 1 d . . . . .
H42 H 0.4487 1.2774 0.3048 0.115 Uiso 1 1 calc R U . . .
C43 C 0.4984(7) 1.1836(6) 0.3891(4) 0.103(2) Uani 1 1 d . . . . .
H43 H 0.4725 1.2468 0.4067 0.124 Uiso 1 1 calc R U . . .
C44 C 0.5489(6) 1.0744(6) 0.4237(3) 0.0863(19) Uani 1 1 d . . . . .
H44 H 0.5578 1.0633 0.4648 0.104 Uiso 1 1 calc R U . . .
C45 C 0.5883(5) 0.9772(5) 0.3982(3) 0.0632(14) Uani 1 1 d . . . . .
C46 C 0.6383(5) 0.8633(5) 0.4381(2) 0.0669(15) Uani 1 1 d . . . . .
H46 H 0.6587 0.8600 0.4763 0.080 Uiso 1 1 calc R U . . .
N4 N 0.6583(4) 0.7652(4) 0.42684(18) 0.0591(11) Uani 1 1 d . . . . .
C47 C 0.7184(6) 0.6598(5) 0.4745(2) 0.0781(17) Uani 1 1 d . . . . .
H47A H 0.6737 0.6125 0.4827 0.094 Uiso 1 1 calc R U . . .
H47B H 0.7190 0.6823 0.5114 0.094 Uiso 1 1 calc R U . . .
C48 C 0.8441(6) 0.5903(6) 0.4560(3) 0.095(2) Uani 1 1 d . . . . .
H48A H 0.8827 0.5261 0.4897 0.114 Uiso 1 1 calc R U . . .
H48B H 0.8419 0.5576 0.4232 0.114 Uiso 1 1 calc R U . . .
C49 C 0.9176(6) 0.6567(7) 0.4365(3) 0.107(3) Uani 1 1 d . . . . .
H49A H 0.9990 0.6057 0.4268 0.129 Uiso 1 1 calc R U . . .
H49B H 0.8841 0.7175 0.4007 0.129 Uiso 1 1 calc R U . . .
O13 O 0.9187(5) 0.7067(5) 0.4842(2) 0.1112(16) Uani 1 1 d . . . . .
C50 C 0.9860(12) 0.7728(11) 0.4661(6) 0.202(5) Uani 1 1 d D . . . .
H50A H 0.9601 0.8256 0.4271 0.242 Uiso 1 1 calc R U . . .
H50B H 1.0707 0.7223 0.4629 0.242 Uiso 1 1 calc R U . . .
C51 C 0.9653(16) 0.8402(13) 0.5135(6) 0.293(10) Uani 1 1 d D . . . .
H51A H 1.0100 0.8866 0.5026 0.440 Uiso 1 1 calc R U . . .
H51B H 0.8812 0.8898 0.5161 0.440 Uiso 1 1 calc R U . . .
H51C H 0.9913 0.7870 0.5518 0.440 Uiso 1 1 calc R U . . .
O14 O 0.5196(4) 1.1174(3) 0.2406(2) 0.0898(13) Uani 1 1 d . . . . .
C52 C 0.4358(7) 1.2161(6) 0.2059(3) 0.120(3) Uani 1 1 d . . . . .
H52A H 0.4435 1.2084 0.1649 0.181 Uiso 1 1 calc R U . . .
H52B H 0.3566 1.2265 0.2214 0.181 Uiso 1 1 calc R U . . .
H52C H 0.4489 1.2823 0.2071 0.181 Uiso 1 1 calc R U . . .
O15 O 0.8430(3) 0.9287(3) 0.09063(14) 0.0582(9) Uani 1 1 d . . . . .
O16 O 0.6483(4) 1.0547(3) 0.09388(17) 0.0710(10) Uani 1 1 d . . . . .
C53 C 0.7486(5) 1.0146(5) 0.0704(2) 0.0565(13) Uani 1 1 d . . . . .
C54 C 0.7639(5) 1.0802(5) 0.0053(3) 0.0814(18) Uani 1 1 d D . . . .
F1A F 0.791(3) 1.0169(11) -0.0329(5) 0.143(6) Uani 0.5 1 d D . P C 1
F2A F 0.8501(18) 1.110(2) 0.0031(9) 0.133(7) Uani 0.5 1 d D . P C 1
F3A F 0.6725(9) 1.1714(14) -0.0151(7) 0.114(5) Uani 0.5 1 d D . P C 1
F1B F 0.8653(15) 1.036(2) -0.0213(8) 0.164(10) Uani 0.5 1 d D . P C 2
F2B F 0.749(5) 1.1826(18) 0.0068(8) 0.211(10) Uani 0.5 1 d D . P C 2
F3B F 0.685(3) 1.097(4) -0.0307(6) 0.194(10) Uani 0.5 1 d D . P C 2
O17 O 0.5962(3) 0.6006(3) 0.38624(15) 0.0624(9) Uani 1 1 d . . . . .
O18 O 0.7614(3) 0.4593(3) 0.35703(18) 0.0719(11) Uani 1 1 d . . . . .
C55 C 0.6683(5) 0.4968(5) 0.3854(2) 0.0577(13) Uani 1 1 d . . . . .
C56 C 0.6304(8) 0.4074(6) 0.4282(4) 0.097(2) Uani 1 1 d . . . . .
F4 F 0.5210(5) 0.4315(4) 0.4331(3) 0.177(3) Uani 1 1 d . . . . .
F5 F 0.6956(5) 0.3017(4) 0.4275(3) 0.180(3) Uani 1 1 d . . . . .
F6 F 0.6536(7) 0.4007(5) 0.4853(3) 0.197(3) Uani 1 1 d . . . . .
O4 O 0.6990(3) 0.8960(3) 0.20177(19) 0.0495(9) Uani 1 1 d . . . . .
O11 O 0.7627(3) 0.6628(3) 0.29446(15) 0.0491(9) Uani 1 1 d . . . . .
H4X H 0.671(5) 0.950(5) 0.177(2) 0.061(19) Uiso 1 1 d . . . . .
H4Y H 0.668(5) 0.910(4) 0.240(3) 0.075(18) Uiso 1 1 d . . . . .
H11Y H 0.777(4) 0.596(4) 0.311(2) 0.049(15) Uiso 1 1 d . . . . .
H11X H 0.829(6) 0.672(5) 0.289(3) 0.11(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 1.986(3) . ?
Co1 O15 2.066(3) . ?
Co1 N1 2.099(4) . ?
Co1 O1 2.110(3) . ?
Co1 O4 2.135(4) . ?
Co1 O3 2.234(3) . ?
Co2 O1 1.989(3) . ?
Co2 O8 1.989(3) . ?
Co2 N2 2.061(4) . ?
Co2 N3 2.082(4) . ?
Co2 O4 2.305(4) . ?
Co2 O11 2.309(3) . ?
Co3 O12 1.990(3) . ?
Co3 O17 2.078(3) . ?
Co3 N4 2.092(4) . ?
Co3 O8 2.111(3) . ?
Co3 O11 2.120(4) . ?
Co3 O10 2.215(3) . ?
O1 C1 1.335(5) . ?
C1 C6 1.395(6) . ?
C1 C2 1.414(6) . ?
C2 C3 1.356(7) . ?
C2 O3 1.388(5) . ?
C3 C4 1.399(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.352(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.401(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.464(7) . ?
C7 N2 1.275(6) . ?
C7 H7 0.9300 . ?
N2 C8 1.474(6) . ?
C8 C9 1.483(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.441(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O2A 1.339(8) . ?
C10 O2B 1.391(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O2A C11A 1.513(9) . ?
C11A C12A 1.550(10) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
O2B C11B 1.486(10) . ?
C11B C12B 1.531(10) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
O3 C13 1.425(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O5 C14 1.322(5) . ?
C14 C19 1.398(7) . ?
C14 C15 1.412(7) . ?
C15 O7 1.365(6) . ?
C15 C16 1.380(7) . ?
C16 C17 1.385(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.449(7) . ?
C20 N1 1.278(6) . ?
C20 H20 0.9300 . ?
N1 C21 1.470(6) . ?
C21 C22 1.509(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.484(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O6 1.434(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
O6 C24 1.406(9) . ?
C24 C25 1.440(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O7 C26 1.413(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O8 C27 1.335(5) . ?
C27 C28 1.402(7) . ?
C27 C32 1.405(6) . ?
C28 C29 1.377(6) . ?
C28 O10 1.385(5) . ?
C29 C30 1.397(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.350(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.445(7) . ?
C33 N3 1.283(6) . ?
C33 H33 0.9300 . ?
N3 C34 1.484(6) . ?
C34 C35 1.491(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.542(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 O9 1.389(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O9 C37 1.434(8) . ?
C37 C38 1.516(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
O10 C39 1.403(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
O12 C40 1.312(6) . ?
C40 C45 1.400(7) . ?
C40 C41 1.415(7) . ?
C41 O14 1.366(7) . ?
C41 C42 1.380(8) . ?
C42 C43 1.381(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.351(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.408(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.442(7) . ?
C46 N4 1.292(6) . ?
C46 H46 0.9300 . ?
N4 C47 1.478(6) . ?
C47 C48 1.489(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.473(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O13 1.423(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
O13 C50 1.404(12) . ?
C50 C51 1.505(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
O14 C52 1.375(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O15 C53 1.253(6) . ?
O16 C53 1.228(6) . ?
C53 C54 1.548(8) . ?
C54 F3A 1.263(7) . ?
C54 F3B 1.271(7) . ?
C54 F1B 1.275(7) . ?
C54 F2A 1.275(7) . ?
C54 F1A 1.278(7) . ?
C54 F2B 1.287(7) . ?
O17 C55 1.265(6) . ?
O18 C55 1.211(6) . ?
C55 C56 1.520(8) . ?
C56 F4 1.246(8) . ?
C56 F5 1.268(8) . ?
C56 F6 1.352(9) . ?
O4 H4X 0.76(5) . ?
O4 H4Y 0.93(6) . ?
O11 H11Y 0.81(5) . ?
O11 H11X 0.87(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
O5 Co1 O15 176.30(13) . . ?
O5 Co1 N1 86.85(15) . . ?
O15 Co1 N1 90.86(15) . . ?
O5 Co1 O1 86.75(12) . . ?
O15 Co1 O1 95.00(12) . . ?
N1 Co1 O1 168.18(14) . . ?
O5 Co1 O4 94.19(14) . . ?
O15 Co1 O4 89.37(15) . . ?
N1 Co1 O4 112.36(15) . . ?
O1 Co1 O4 78.03(12) . . ?
O5 Co1 O3 88.48(13) . . ?
O15 Co1 O3 88.91(13) . . ?
N1 Co1 O3 96.69(14) . . ?
O1 Co1 O3 73.21(12) . . ?
O4 Co1 O3 150.91(13) . . ?
O1 Co2 O8 160.75(12) . . ?
O1 Co2 N2 92.23(14) . . ?
O8 Co2 N2 98.06(14) . . ?
O1 Co2 N3 101.70(14) . . ?
O8 Co2 N3 91.20(15) . . ?
N2 Co2 N3 105.56(15) . . ?
O1 Co2 O4 76.61(12) . . ?
O8 Co2 O4 90.20(13) . . ?
N2 Co2 O4 165.35(14) . . ?
N3 Co2 O4 86.24(14) . . ?
O1 Co2 O11 88.07(13) . . ?
O8 Co2 O11 76.38(12) . . ?
N2 Co2 O11 86.73(15) . . ?
N3 Co2 O11 163.78(15) . . ?
O4 Co2 O11 83.46(15) . . ?
O12 Co3 O17 176.74(14) . . ?
O12 Co3 N4 86.95(15) . . ?
O17 Co3 N4 91.05(16) . . ?
O12 Co3 O8 85.69(12) . . ?
O17 Co3 O8 95.80(13) . . ?
N4 Co3 O8 167.24(14) . . ?
O12 Co3 O11 93.61(15) . . ?
O17 Co3 O11 89.53(15) . . ?
N4 Co3 O11 112.67(15) . . ?
O8 Co3 O11 78.22(12) . . ?
O12 Co3 O10 89.87(13) . . ?
O17 Co3 O10 87.78(13) . . ?
N4 Co3 O10 95.97(15) . . ?
O8 Co3 O10 73.62(12) . . ?
O11 Co3 O10 151.28(14) . . ?
C1 O1 Co2 125.5(3) . . ?
C1 O1 Co1 114.5(3) . . ?
Co2 O1 Co1 106.91(13) . . ?
O1 C1 C6 124.3(4) . . ?
O1 C1 C2 117.8(4) . . ?
C6 C1 C2 117.9(4) . . ?
C3 C2 O3 124.6(5) . . ?
C3 C2 C1 121.9(5) . . ?
O3 C2 C1 113.5(4) . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 119.2(5) . . ?
C1 C6 C7 124.7(4) . . ?
C5 C6 C7 116.1(5) . . ?
N2 C7 C6 128.0(5) . . ?
N2 C7 H7 116.0 . . ?
C6 C7 H7 116.0 . . ?
C7 N2 C8 116.6(4) . . ?
C7 N2 Co2 122.4(3) . . ?
C8 N2 Co2 120.3(3) . . ?
N2 C8 C9 113.7(5) . . ?
N2 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 117.7(8) . . ?
C10 C9 H9A 107.9 . . ?
C8 C9 H9A 107.9 . . ?
C10 C9 H9B 107.9 . . ?
C8 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
O2A C10 C9 106.4(10) . . ?
O2B C10 C9 123.5(11) . . ?
O2A C10 H10A 110.4 . . ?
C9 C10 H10A 110.4 . . ?
O2A C10 H10B 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C10 O2A C11A 109.0(10) . . ?
O2A C11A C12A 113.3(14) . . ?
O2A C11A H11A 108.9 . . ?
C12A C11A H11A 108.9 . . ?
O2A C11A H11B 108.9 . . ?
C12A C11A H11B 108.9 . . ?
H11A C11A H11B 107.7 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10 O2B C11B 145.2(17) . . ?
O2B C11B C12B 94(3) . . ?
O2B C11B H11C 113.0 . . ?
C12B C11B H11C 113.0 . . ?
O2B C11B H11D 113.0 . . ?
C12B C11B H11D 113.0 . . ?
H11C C11B H11D 110.4 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C2 O3 C13 118.3(4) . . ?
C2 O3 Co1 111.3(3) . . ?
C13 O3 Co1 127.3(3) . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 O5 Co1 124.1(3) . . ?
O5 C14 C19 122.7(4) . . ?
O5 C14 C15 118.9(5) . . ?
C19 C14 C15 118.4(4) . . ?
O7 C15 C16 125.4(5) . . ?
O7 C15 C14 113.9(4) . . ?
C16 C15 C14 120.6(5) . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.8(6) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 119.7(5) . . ?
C14 C19 C20 121.9(4) . . ?
C18 C19 C20 118.3(5) . . ?
N1 C20 C19 128.1(5) . . ?
N1 C20 H20 116.0 . . ?
C19 C20 H20 116.0 . . ?
C20 N1 C21 115.6(4) . . ?
C20 N1 Co1 122.1(4) . . ?
C21 N1 Co1 122.1(3) . . ?
N1 C21 C22 112.8(5) . . ?
N1 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N1 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 114.5(5) . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
O6 C23 C22 109.5(5) . . ?
O6 C23 H23A 109.8 . . ?
C22 C23 H23A 109.8 . . ?
O6 C23 H23B 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C24 O6 C23 117.5(7) . . ?
O6 C24 C25 111.3(8) . . ?
O6 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
O6 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 O7 C26 119.3(4) . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O8 Co2 126.1(3) . . ?
C27 O8 Co3 113.1(3) . . ?
Co2 O8 Co3 106.66(13) . . ?
O8 C27 C28 117.6(4) . . ?
O8 C27 C32 124.2(4) . . ?
C28 C27 C32 118.2(4) . . ?
C29 C28 O10 123.6(5) . . ?
C29 C28 C27 122.1(5) . . ?
O10 C28 C27 114.4(4) . . ?
C28 C29 C30 118.7(5) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 122.1(5) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C27 118.6(5) . . ?
C31 C32 C33 116.6(5) . . ?
C27 C32 C33 124.7(4) . . ?
N3 C33 C32 127.9(4) . . ?
N3 C33 H33 116.1 . . ?
C32 C33 H33 116.1 . . ?
C33 N3 C34 116.9(4) . . ?
C33 N3 Co2 122.7(4) . . ?
C34 N3 Co2 119.3(3) . . ?
N3 C34 C35 113.6(5) . . ?
N3 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
N3 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 111.6(5) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
O9 C36 C35 113.7(5) . . ?
O9 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
O9 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 O9 C37 112.7(6) . . ?
O9 C37 C38 108.2(7) . . ?
O9 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
O9 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 O10 C39 120.5(4) . . ?
C28 O10 Co3 110.0(3) . . ?
C39 O10 Co3 129.4(4) . . ?
O10 C39 H39A 109.5 . . ?
O10 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O10 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 O12 Co3 124.6(3) . . ?
O12 C40 C45 122.3(5) . . ?
O12 C40 C41 119.2(5) . . ?
C45 C40 C41 118.5(5) . . ?
O14 C41 C42 125.5(6) . . ?
O14 C41 C40 114.5(5) . . ?
C42 C41 C40 120.0(6) . . ?
C41 C42 C43 120.7(6) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 120.4(6) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.8(6) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C40 C45 C44 119.6(5) . . ?
C40 C45 C46 122.6(5) . . ?
C44 C45 C46 117.8(5) . . ?
N4 C46 C45 127.5(5) . . ?
N4 C46 H46 116.2 . . ?
C45 C46 H46 116.2 . . ?
C46 N4 C47 116.4(5) . . ?
C46 N4 Co3 122.0(4) . . ?
C47 N4 Co3 121.6(4) . . ?
N4 C47 C48 111.2(5) . . ?
N4 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
N4 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C49 C48 C47 114.3(6) . . ?
C49 C48 H48A 108.7 . . ?
C47 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
O13 C49 C48 108.7(6) . . ?
O13 C49 H49A 110.0 . . ?
C48 C49 H49A 110.0 . . ?
O13 C49 H49B 110.0 . . ?
C48 C49 H49B 110.0 . . ?
H49A C49 H49B 108.3 . . ?
C50 O13 C49 109.7(8) . . ?
O13 C50 C51 107.0(10) . . ?
O13 C50 H50A 110.3 . . ?
C51 C50 H50A 110.3 . . ?
O13 C50 H50B 110.3 . . ?
C51 C50 H50B 110.3 . . ?
H50A C50 H50B 108.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 O14 C52 119.6(5) . . ?
O14 C52 H52A 109.5 . . ?
O14 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O14 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 O15 Co1 131.4(3) . . ?
O16 C53 O15 130.5(5) . . ?
O16 C53 C54 116.0(5) . . ?
O15 C53 C54 113.4(5) . . ?
F3B C54 F1B 106.1(7) . . ?
F3A C54 F2A 107.2(6) . . ?
F3A C54 F1A 105.9(6) . . ?
F2A C54 F1A 106.3(7) . . ?
F3B C54 F2B 105.3(7) . . ?
F1B C54 F2B 105.4(7) . . ?
F3A C54 C53 115.0(7) . . ?
F3B C54 C53 113.5(10) . . ?
F1B C54 C53 117.1(8) . . ?
F2A C54 C53 109.7(8) . . ?
F1A C54 C53 112.3(8) . . ?
F2B C54 C53 108.5(8) . . ?
C55 O17 Co3 129.9(3) . . ?
O18 C55 O17 130.2(5) . . ?
O18 C55 C56 116.6(5) . . ?
O17 C55 C56 113.3(6) . . ?
F4 C56 F5 113.3(7) . . ?
F4 C56 F6 100.5(7) . . ?
F5 C56 F6 97.1(7) . . ?
F4 C56 C55 117.2(7) . . ?
F5 C56 C55 116.6(7) . . ?
F6 C56 C55 108.4(7) . . ?
Co1 O4 Co2 95.71(14) . . ?
Co1 O4 H4X 105(4) . . ?
Co2 O4 H4X 119(4) . . ?
Co1 O4 H4Y 126(3) . . ?
Co2 O4 H4Y 101(3) . . ?
H4X O4 H4Y 111(5) . . ?
Co3 O11 Co2 95.85(13) . . ?
Co3 O11 H11Y 102(3) . . ?
Co2 O11 H11Y 117(3) . . ?
Co3 O11 H11X 124(4) . . ?
Co2 O11 H11X 108(4) . . ?
H11Y O11 H11X 110(5) . . ?

_refine_diff_density_max         0.997
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.061

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 1451488'
_audit_update_record             
;
2016-07-24 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H126 Co7 N6 O24, Cl2'
_chemical_formula_sum            'C84 H126 Cl2 Co7 N6 O24'
_chemical_formula_weight         2087.31

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'
Cl Cl 0.1484 0.1585 '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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   21.0511(4)
_cell_length_b                   21.0511(4)
_cell_length_c                   21.0511(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9328.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    89447
_cell_measurement_theta_min      1.676
_cell_measurement_theta_max      23.00

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             4348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    1.345
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89447
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.676
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.766
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.766
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.766
_reflns_number_total             2166
_reflns_number_gt                1727
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014), PLATON (Spek, 2009)'
_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)+(0.1422P)²+16.3114P] 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         2166
_refine_ls_number_parameters     175
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.2325
_refine_ls_wR_factor_gt          0.2060
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.002
_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 0.47792(4) 0.07988(4) 0.12535(4) 0.0602(5) Uani 1 1 d . . . . .
Co2 Co 0.5000 0.0000 0.0000 0.0503(6) Uani 1 6 d S T P . .
O1 O 0.3817(2) 0.0648(2) 0.1168(2) 0.0602(12) Uani 1 1 d . . . . .
C1 C 0.3418(3) 0.1136(3) 0.1143(3) 0.0566(16) Uani 1 1 d . . . . .
C2 C 0.2782(3) 0.1081(4) 0.0956(3) 0.0649(18) Uani 1 1 d . . . . .
C3 C 0.2381(4) 0.1634(4) 0.0966(4) 0.075(2) Uani 1 1 d . . . . .
H3 H 0.1961 0.1609 0.0831 0.090 Uiso 1 1 calc R U . . .
C4 C 0.2622(4) 0.2188(4) 0.1173(5) 0.089(3) Uani 1 1 d . . . . .
H4 H 0.2353 0.2538 0.1196 0.107 Uiso 1 1 calc R U . . .
C5 C 0.3251(4) 0.2265(4) 0.1352(4) 0.087(2) Uani 1 1 d . . . . .
H5 H 0.3405 0.2658 0.1484 0.105 Uiso 1 1 calc R U . . .
C6 C 0.3640(4) 0.1739(4) 0.1327(4) 0.0709(19) Uani 1 1 d . . . . .
O2 O 0.4291(2) 0.1745(2) 0.1495(3) 0.0798(16) Uani 1 1 d . . . . .
C7 C 0.4507(5) 0.2244(5) 0.1890(6) 0.115(3) Uani 1 1 d . . . . .
H7A H 0.4953 0.2193 0.1968 0.172 Uiso 1 1 calc R U . . .
H7B H 0.4433 0.2643 0.1683 0.172 Uiso 1 1 calc R U . . .
H7C H 0.4281 0.2233 0.2286 0.172 Uiso 1 1 calc R U . . .
C8 C 0.2503(4) 0.0507(4) 0.0738(4) 0.071(2) Uani 1 1 d . . . . .
H8 H 0.2074 0.0525 0.0633 0.085 Uiso 1 1 calc R U . . .
N1 N 0.2768(3) -0.0024(3) 0.0670(3) 0.0704(16) Uani 1 1 d . . . . .
C9 C 0.2354(4) -0.0544(5) 0.0387(6) 0.106(3) Uani 1 1 d . . . . .
H9A H 0.1989 -0.0353 0.0180 0.127 Uiso 1 1 calc R U . . .
H9B H 0.2594 -0.0775 0.0069 0.127 Uiso 1 1 calc R U . . .
C10 C 0.2126(5) -0.1003(6) 0.0895(6) 0.121(4) Uani 1 1 d . . . . .
H10A H 0.1957 -0.1380 0.0691 0.145 Uiso 1 1 calc R U . . .
H10B H 0.2485 -0.1131 0.1154 0.145 Uiso 1 1 calc R U . . .
C11 C 0.1633(8) -0.0727(6) 0.1310(7) 0.155(6) Uani 1 1 d D . . . .
H11A H 0.1794 -0.0347 0.1513 0.186 Uiso 1 1 calc R U . . .
H11B H 0.1264 -0.0612 0.1059 0.186 Uiso 1 1 calc R U . . .
O3 O 0.1455(7) -0.1186(4) 0.1784(6) 0.205(6) Uani 1 1 d D . . . .
C12A C 0.134(3) -0.103(3) 0.2451(10) 0.200 Uiso 0.4 1 d D U P . 1
H12A H 0.0917 -0.0847 0.2494 0.240 Uiso 0.4 1 calc R U P . 1
H12B H 0.1645 -0.0715 0.2590 0.240 Uiso 0.4 1 calc R U P . 1
C13A C 0.139(3) -0.163(3) 0.288(3) 0.300 Uiso 0.4 1 d D U P . 1
H13A H 0.1310 -0.1509 0.3310 0.450 Uiso 0.4 1 calc R U P . 1
H13B H 0.1081 -0.1934 0.2743 0.450 Uiso 0.4 1 calc R U P . 1
H13C H 0.1807 -0.1803 0.2839 0.450 Uiso 0.4 1 calc R U P . 1
C12B C 0.0966(14) -0.0894(17) 0.2180(16) 0.200 Uiso 0.6 1 d D U P . 2
H12C H 0.1001 -0.0435 0.2153 0.240 Uiso 0.6 1 calc R U P . 2
H12D H 0.1033 -0.1015 0.2620 0.240 Uiso 0.6 1 calc R U P . 2
C13B C 0.0299(19) -0.110(2) 0.197(2) 0.300 Uiso 0.6 1 d D U P . 2
H13D H -0.0010 -0.0898 0.2243 0.450 Uiso 0.6 1 calc R U P . 2
H13E H 0.0229 -0.0971 0.1542 0.450 Uiso 0.6 1 calc R U P . 2
H13F H 0.0261 -0.1550 0.2009 0.450 Uiso 0.6 1 calc R U P . 2
O4 O 0.4867(2) 0.0966(2) 0.02311(19) 0.0553(11) Uani 1 1 d . . . . .
C14 C 0.4383(9) 0.1366(9) -0.0096(9) 0.212(9) Uiso 1 1 d . . . . .
H14A H 0.3971 0.1173 -0.0052 0.318 Uiso 1 1 calc R U . . .
H14B H 0.4377 0.1781 0.0091 0.318 Uiso 1 1 calc R U . . .
H14C H 0.4487 0.1400 -0.0538 0.318 Uiso 1 1 calc R U . . .
Cl1 Cl 0.07187(12) 0.07187(12) 0.07187(12) 0.0991(12) Uani 1 3 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.992(4) 24_656 ?
Co1 O4 2.054(4) 18_655 ?
Co1 O1 2.059(4) . ?
Co1 N1 2.118(6) 24_656 ?
Co1 O4 2.189(4) . ?
Co1 O2 2.298(5) . ?
Co2 O4 2.110(4) . ?
Co2 O4 2.110(4) 24_656 ?
Co2 O4 2.110(4) 12_554 ?
Co2 O4 2.110(4) 13_655 ?
Co2 O4 2.110(4) 18_655 ?
Co2 O4 2.110(4) 6 ?
O1 C1 1.329(8) . ?
O1 Co1 1.992(4) 18_655 ?
C1 C2 1.400(10) . ?
C1 C6 1.407(10) . ?
C2 C8 1.420(11) . ?
C2 C3 1.439(11) . ?
C3 C4 1.345(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(11) . ?
C5 H5 0.9300 . ?
C6 O2 1.416(9) . ?
O2 C7 1.414(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.258(9) . ?
C8 H8 0.9300 . ?
N1 C9 1.521(11) . ?
N1 Co1 2.118(6) 18_655 ?
C9 C10 1.519(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.476(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O3 1.439(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O3 C12B 1.460(10) . ?
O3 C12A 1.462(10) . ?
C12A C13A 1.544(10) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A C13A 1.94(9) 10_545 ?
C13A C13A 1.94(9) 7 ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C12B C13B 1.530(10) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
O4 C14 1.490(19) . ?
O4 Co1 2.054(4) 24_656 ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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
O1 Co1 O4 111.12(18) 24_656 18_655 ?
O1 Co1 O1 163.14(10) 24_656 . ?
O4 Co1 O1 79.40(17) 18_655 . ?
O1 Co1 N1 86.7(2) 24_656 24_656 ?
O4 Co1 N1 99.6(2) 18_655 24_656 ?
O1 Co1 N1 105.0(2) . 24_656 ?
O1 Co1 O4 77.71(17) 24_656 . ?
O4 Co1 O4 82.2(2) 18_655 . ?
O1 Co1 O4 91.21(18) . . ?
N1 Co1 O4 163.8(2) 24_656 . ?
O1 Co1 O2 95.13(19) 24_656 . ?
O4 Co1 O2 152.68(17) 18_655 . ?
O1 Co1 O2 73.32(17) . . ?
N1 Co1 O2 89.0(2) 24_656 . ?
O4 Co1 O2 96.66(19) . . ?
O4 Co2 O4 82.84(14) . 24_656 ?
O4 Co2 O4 97.16(14) . 12_554 ?
O4 Co2 O4 180.0(3) 24_656 12_554 ?
O4 Co2 O4 180.0 . 13_655 ?
O4 Co2 O4 97.16(14) 24_656 13_655 ?
O4 Co2 O4 82.84(14) 12_554 13_655 ?
O4 Co2 O4 82.84(14) . 18_655 ?
O4 Co2 O4 97.16(14) 24_656 18_655 ?
O4 Co2 O4 82.84(14) 12_554 18_655 ?
O4 Co2 O4 97.16(14) 13_655 18_655 ?
O4 Co2 O4 97.16(14) . 6 ?
O4 Co2 O4 82.84(14) 24_656 6 ?
O4 Co2 O4 97.16(14) 12_554 6 ?
O4 Co2 O4 82.84(14) 13_655 6 ?
O4 Co2 O4 180.0(3) 18_655 6 ?
C1 O1 Co1 130.4(4) . 18_655 ?
C1 O1 Co1 120.4(4) . . ?
Co1 O1 Co1 104.43(19) 18_655 . ?
O1 C1 C2 123.4(6) . . ?
O1 C1 C6 118.5(6) . . ?
C2 C1 C6 118.0(6) . . ?
C1 C2 C8 123.9(7) . . ?
C1 C2 C3 119.3(7) . . ?
C8 C2 C3 116.8(7) . . ?
C4 C3 C2 119.0(7) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 123.4(8) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C6 C5 C4 117.6(8) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
C5 C6 C1 122.6(7) . . ?
C5 C6 O2 124.0(7) . . ?
C1 C6 O2 113.4(6) . . ?
C7 O2 C6 117.7(6) . . ?
C7 O2 Co1 129.0(6) . . ?
C6 O2 Co1 111.8(4) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C2 127.5(7) . . ?
N1 C8 H8 116.2 . . ?
C2 C8 H8 116.2 . . ?
C8 N1 C9 115.4(7) . . ?
C8 N1 Co1 126.3(5) . 18_655 ?
C9 N1 Co1 117.9(5) . 18_655 ?
C10 C9 N1 111.3(9) . . ?
C10 C9 H9A 109.4 . . ?
N1 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N1 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 112.9(10) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O3 C11 C10 109.3(10) . . ?
O3 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
O3 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C11 O3 C12B 107.3(17) . . ?
C11 O3 C12A 124(2) . . ?
O3 C12A C13A 111(4) . . ?
O3 C12A H12A 109.4 . . ?
C13A C12A H12A 109.4 . . ?
O3 C12A H12B 109.4 . . ?
C13A C12A H12B 109.4 . . ?
H12A C12A H12B 108.0 . . ?
C12A C13A C13A 157(5) . 10_545 ?
C12A C13A C13A 99(6) . 7 ?
C13A C13A C13A 60.001(6) 10_545 7 ?
C12A C13A H13A 109.5 . . ?
C13A C13A H13A 54.6 10_545 . ?
C13A C13A H13A 63.6 7 . ?
C12A C13A H13B 109.5 . . ?
C13A C13A H13B 92.3 10_545 . ?
C13A C13A H13B 150.8 7 . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
C13A C13A H13C 67.5 10_545 . ?
C13A C13A H13C 53.8 7 . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
O3 C12B C13B 112(3) . . ?
O3 C12B H12C 109.3 . . ?
C13B C12B H12C 109.3 . . ?
O3 C12B H12D 109.3 . . ?
C13B C12B H12D 109.3 . . ?
H12C C12B H12D 108.0 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C14 O4 Co1 118.8(8) . 24_656 ?
C14 O4 Co2 121.9(8) . . ?
Co1 O4 Co2 98.88(18) 24_656 . ?
C14 O4 Co1 119.2(8) . . ?
Co1 O4 Co1 97.94(16) 24_656 . ?
Co2 O4 Co1 94.74(17) . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         1.095
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.127

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_complex_3
_database_code_depnum_ccdc_archive 'CCDC 1451489'
_audit_update_record             
;
2016-07-24 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H34 Co N5 O3, 2(Cl O4)'
_chemical_formula_sum            'C33 H34 Cl2 Co N5 O11'
_chemical_formula_weight         806.48

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   33.879(6)
_cell_length_b                   8.1426(14)
_cell_length_c                   12.147(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3351.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    2084
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      17.10

_exptl_crystal_description       Needle
_exptl_crystal_colour            Red-brown
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664.0
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37491
_diffrn_reflns_av_R_equivalents  0.1348
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5897
_reflns_number_gt                4436
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Brucker SMART'
_computing_cell_refinement       'Brucker SMART'
_computing_data_reduction        'Brucker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1139P)²+7.5955P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         5897
_refine_ls_number_parameters     469
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1632
_refine_ls_wR_factor_gt          0.1403
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_restrained_S_all      0.808
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O8 O 0.00483(15) 0.2947(7) -0.0047(4) 0.0442(13) Uani 1 1 d . . .
O2 O 0.22014(15) 0.7634(7) 0.6664(4) 0.0400(12) Uani 1 1 d . . .
O11 O -0.00901(17) 0.1621(9) 0.1606(5) 0.0622(19) Uani 1 1 d . . .
O7 O 0.19939(19) 0.6738(7) 0.0615(6) 0.066(2) Uani 1 1 d . . .
C10 C 0.2214(2) 0.8621(9) 0.5700(7) 0.0413(19) Uani 1 1 d . . .
H10A H 0.2465 0.8469 0.5332 0.050 Uiso 1 1 calc R . .
H10B H 0.2191 0.9769 0.5902 0.050 Uiso 1 1 calc R . .
C11 C 0.2517(3) 0.7975(12) 0.7392(9) 0.061(3) Uani 1 1 d . . .
H11A H 0.2494 0.9099 0.7649 0.073 Uiso 1 1 calc R . .
H11B H 0.2764 0.7881 0.6994 0.073 Uiso 1 1 calc R . .
C12 C 0.2526(3) 0.6897(16) 0.8324(8) 0.083(4) Uani 1 1 d . . .
H12A H 0.2746 0.7180 0.8787 0.125 Uiso 1 1 calc R . .
H12B H 0.2554 0.5784 0.8076 0.125 Uiso 1 1 calc R . .
H12C H 0.2285 0.7006 0.8733 0.125 Uiso 1 1 calc R . .
Co1 Co 0.11585(2) 0.46544(10) 0.50945(7) 0.0238(2) Uani 1 1 d . . .
Cl1 Cl 0.18348(5) 0.8288(2) 0.09640(15) 0.0323(4) Uani 1 1 d . . .
N1 N 0.17209(15) 0.5147(6) 0.5181(5) 0.0271(12) Uani 1 1 d . . .
N2 N 0.06078(14) 0.3984(6) 0.5078(5) 0.0220(10) Uani 1 1 d . . .
O1 O 0.12486(14) 0.2487(6) 0.5558(3) 0.0275(11) Uani 1 1 d . . .
C18 C 0.04587(19) 0.3760(8) 0.6106(5) 0.0242(15) Uani 1 1 d . . .
O4 O 0.18080(16) 0.8339(7) 0.2144(4) 0.0422(13) Uani 1 1 d . . .
C14 C 0.0392(2) 0.3535(8) 0.4201(5) 0.0270(16) Uani 1 1 d . . .
H14 H 0.0490 0.3742 0.3499 0.032 Uiso 1 1 calc R . .
O3 O 0.09791(14) 0.0554(6) 0.7162(4) 0.0318(11) Uani 1 1 d . . .
C29 C 0.11628(18) 0.5267(8) 0.2849(6) 0.0233(15) Uani 1 1 d . . .
N3 N 0.10431(17) 0.5159(7) 0.6627(5) 0.0273(13) Uani 1 1 d . . .
N4 N 0.09991(15) 0.6743(7) 0.4459(4) 0.0238(12) Uani 1 1 d . . .
C24 C 0.08608(17) 0.8029(8) 0.5012(6) 0.0259(14) Uani 1 1 d . . .
H24 H 0.0856 0.7992 0.5777 0.031 Uiso 1 1 calc R . .
N5 N 0.12407(16) 0.4043(7) 0.3585(4) 0.0251(12) Uani 1 1 d . . .
C23 C 0.1287(2) 0.5860(8) 0.7365(6) 0.0273(15) Uani 1 1 d . . .
H23 H 0.1517 0.6363 0.7119 0.033 Uiso 1 1 calc R . .
O6 O 0.20837(15) 0.9611(7) 0.0593(4) 0.0441(14) Uani 1 1 d . . .
C22 C 0.1203(2) 0.5852(9) 0.8479(6) 0.0315(17) Uani 1 1 d . . .
H22 H 0.1375 0.6344 0.8977 0.038 Uiso 1 1 calc R . .
C33 C 0.1370(2) 0.2610(8) 0.3230(6) 0.0289(16) Uani 1 1 d . . .
H33 H 0.1421 0.1786 0.3741 0.035 Uiso 1 1 calc R . .
C30 C 0.1224(2) 0.5023(9) 0.1721(6) 0.0296(17) Uani 1 1 d . . .
H30 H 0.1172 0.5857 0.1218 0.036 Uiso 1 1 calc R . .
O5 O 0.14468(15) 0.8468(6) 0.0507(4) 0.0369(12) Uani 1 1 d . . .
C28 C 0.10032(19) 0.6777(8) 0.3324(5) 0.0225(14) Uani 1 1 d . . .
C20 C 0.0612(2) 0.4415(8) 0.8081(6) 0.0313(16) Uani 1 1 d . . .
H20 H 0.0379 0.3920 0.8317 0.038 Uiso 1 1 calc R . .
C5 C 0.2086(2) 0.2712(10) 0.7466(6) 0.0359(18) Uani 1 1 d . . .
H5 H 0.2333 0.3199 0.7521 0.043 Uiso 1 1 calc R . .
C2 C 0.1350(2) 0.1213(8) 0.7306(6) 0.0277(15) Uani 1 1 d . . .
C4 C 0.1957(2) 0.1665(10) 0.8275(6) 0.0389(18) Uani 1 1 d . . .
H4 H 0.2119 0.1441 0.8875 0.047 Uiso 1 1 calc R . .
C7 C 0.1963(2) 0.4317(8) 0.5793(6) 0.0311(16) Uani 1 1 d . . .
H7 H 0.2231 0.4552 0.5735 0.037 Uiso 1 1 calc R . .
C6 C 0.18447(19) 0.3047(8) 0.6559(6) 0.0274(15) Uani 1 1 d . . .
C19 C 0.0702(2) 0.4449(9) 0.6977(5) 0.0278(15) Uani 1 1 d . . .
C31 C 0.1363(2) 0.3503(9) 0.1370(6) 0.0330(17) Uani 1 1 d . . .
H31 H 0.1409 0.3313 0.0625 0.040 Uiso 1 1 calc R . .
C9 C 0.18861(19) 0.8168(8) 0.4935(7) 0.0334(17) Uani 1 1 d . . .
H9A H 0.1885 0.8937 0.4325 0.040 Uiso 1 1 calc R . .
H9B H 0.1637 0.8287 0.5323 0.040 Uiso 1 1 calc R . .
C16 C -0.0115(2) 0.2456(9) 0.5350(6) 0.0333(17) Uani 1 1 d . . .
H16 H -0.0353 0.1901 0.5442 0.040 Uiso 1 1 calc R . .
C25 C 0.07220(19) 0.9441(8) 0.4476(6) 0.0271(15) Uani 1 1 d . . .
H25 H 0.0634 1.0346 0.4875 0.032 Uiso 1 1 calc R . .
C15 C 0.0030(2) 0.2773(9) 0.4311(6) 0.0307(17) Uani 1 1 d . . .
H15 H -0.0115 0.2478 0.3691 0.037 Uiso 1 1 calc R . .
C27 C 0.08718(19) 0.8113(8) 0.2765(6) 0.0294(16) Uani 1 1 d . . .
H27 H 0.0883 0.8137 0.2000 0.035 Uiso 1 1 calc R . .
C17 C 0.0099(2) 0.2978(9) 0.6252(6) 0.0313(17) Uani 1 1 d . . .
H17 H 0.0002 0.2804 0.6958 0.038 Uiso 1 1 calc R . .
C32 C 0.1433(2) 0.2285(9) 0.2125(6) 0.0348(17) Uani 1 1 d . . .
H32 H 0.1522 0.1258 0.1899 0.042 Uiso 1 1 calc R . .
C1 C 0.1481(2) 0.2253(8) 0.6437(5) 0.0246(14) Uani 1 1 d . . .
C13 C 0.0778(2) 0.0069(10) 0.8142(6) 0.0354(17) Uani 1 1 d . . .
H13A H 0.0524 -0.0368 0.7954 0.053 Uiso 1 1 calc R . .
H13B H 0.0746 0.1005 0.8614 0.053 Uiso 1 1 calc R . .
H13C H 0.0930 -0.0756 0.8516 0.053 Uiso 1 1 calc R . .
C26 C 0.0720(2) 0.9448(8) 0.3343(6) 0.0298(16) Uani 1 1 d . . .
H26 H 0.0617 1.0343 0.2964 0.036 Uiso 1 1 calc R . .
C21 C 0.0863(2) 0.5105(9) 0.8839(6) 0.0338(17) Uani 1 1 d . . .
H21 H 0.0804 0.5068 0.9586 0.041 Uiso 1 1 calc R . .
C8 C 0.1911(2) 0.6434(8) 0.4476(6) 0.0298(16) Uani 1 1 d . . .
H8A H 0.1787 0.6417 0.3756 0.036 Uiso 1 1 calc R . .
H8B H 0.2187 0.6151 0.4378 0.036 Uiso 1 1 calc R . .
C3 C 0.1585(2) 0.0935(9) 0.8207(6) 0.0351(17) Uani 1 1 d . . .
H3 H 0.1497 0.0258 0.8772 0.042 Uiso 1 1 calc R . .
Cl2 Cl 0.02096(5) 0.2393(2) 0.09724(15) 0.0319(4) Uani 1 1 d . . .
O10 O 0.05243(18) 0.1233(7) 0.0783(5) 0.0579(16) Uani 1 1 d . . .
O9 O 0.03708(17) 0.3763(7) 0.1577(5) 0.0480(14) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
O8 Cl2 1.427(5) . ?
O2 C10 1.421(9) . ?
O2 C11 1.414(10) . ?
O11 Cl2 1.420(6) . ?
O7 Cl1 1.436(6) . ?
C10 C9 1.494(10) . ?
C11 C12 1.433(14) . ?
Co1 O1 1.877(5) . ?
Co1 N5 1.920(5) . ?
Co1 N2 1.944(5) . ?
Co1 N4 1.944(6) . ?
Co1 N3 1.946(6) . ?
Co1 N1 1.950(5) . ?
Cl1 O4 1.437(5) . ?
Cl1 O5 1.435(5) . ?
Cl1 O6 1.440(5) . ?
N1 C7 1.297(9) . ?
N1 C8 1.499(8) . ?
N2 C14 1.341(9) . ?
N2 C18 1.360(8) . ?
O1 C1 1.341(8) . ?
C18 C17 1.386(10) . ?
C18 C19 1.454(10) . ?
C14 C15 1.383(10) . ?
O3 C2 1.377(8) . ?
O3 C13 1.427(8) . ?
C29 N5 1.365(8) . ?
C29 C30 1.400(10) . ?
C29 C28 1.462(9) . ?
N3 C23 1.345(9) . ?
N3 C19 1.361(9) . ?
N4 C24 1.330(8) . ?
N4 C28 1.379(8) . ?
C24 C25 1.402(9) . ?
N5 C33 1.319(8) . ?
C23 C22 1.382(10) . ?
C22 C21 1.374(11) . ?
C33 C32 1.384(10) . ?
C30 C31 1.392(10) . ?
C28 C27 1.358(9) . ?
C20 C19 1.376(9) . ?
C20 C21 1.374(10) . ?
C5 C4 1.372(11) . ?
C5 C6 1.399(10) . ?
C2 C3 1.372(10) . ?
C2 C1 1.425(9) . ?
C4 C3 1.395(10) . ?
C7 C6 1.448(10) . ?
C6 C1 1.398(9) . ?
C31 C32 1.372(10) . ?
C9 C8 1.521(9) . ?
C16 C15 1.379(10) . ?
C16 C17 1.381(10) . ?
C25 C26 1.377(10) . ?
C27 C26 1.393(10) . ?
Cl2 O9 1.443(6) . ?
Cl2 O10 1.443(6) . ?

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
C10 O2 C11 112.4(6) . . ?
O2 C10 C9 110.5(6) . . ?
O2 C11 C12 113.0(8) . . ?
O1 Co1 N5 91.1(2) . . ?
O1 Co1 N2 84.0(2) . . ?
N5 Co1 N2 93.2(2) . . ?
O1 Co1 N4 170.6(2) . . ?
N5 Co1 N4 83.6(2) . . ?
N2 Co1 N4 88.6(2) . . ?
O1 Co1 N3 86.8(2) . . ?
N5 Co1 N3 175.8(2) . . ?
N2 Co1 N3 82.9(2) . . ?
N4 Co1 N3 98.0(2) . . ?
O1 Co1 N1 91.1(2) . . ?
N5 Co1 N1 87.9(2) . . ?
N2 Co1 N1 174.9(2) . . ?
N4 Co1 N1 96.5(2) . . ?
N3 Co1 N1 95.8(2) . . ?
O4 Cl1 O5 109.0(3) . . ?
O4 Cl1 O7 110.1(4) . . ?
O5 Cl1 O7 108.6(4) . . ?
O4 Cl1 O6 109.1(3) . . ?
O5 Cl1 O6 109.8(3) . . ?
O7 Cl1 O6 110.2(4) . . ?
C7 N1 C8 114.8(5) . . ?
C7 N1 Co1 122.8(5) . . ?
C8 N1 Co1 122.2(4) . . ?
C14 N2 C18 119.4(5) . . ?
C14 N2 Co1 127.4(5) . . ?
C18 N2 Co1 112.6(4) . . ?
C1 O1 Co1 117.9(4) . . ?
N2 C18 C17 120.4(6) . . ?
N2 C18 C19 114.0(5) . . ?
C17 C18 C19 125.6(6) . . ?
N2 C14 C15 122.0(6) . . ?
C2 O3 C13 115.9(5) . . ?
N5 C29 C30 120.6(6) . . ?
N5 C29 C28 115.3(6) . . ?
C30 C29 C28 124.1(6) . . ?
C23 N3 C19 119.5(6) . . ?
C23 N3 Co1 127.1(5) . . ?
C19 N3 Co1 112.3(4) . . ?
C24 N4 C28 119.5(6) . . ?
C24 N4 Co1 125.9(5) . . ?
C28 N4 Co1 114.3(4) . . ?
N4 C24 C25 122.0(7) . . ?
C33 N5 C29 119.7(6) . . ?
C33 N5 Co1 126.2(5) . . ?
C29 N5 Co1 114.1(5) . . ?
N3 C23 C22 121.6(7) . . ?
C23 C22 C21 119.1(7) . . ?
N5 C33 C32 122.5(7) . . ?
C29 C30 C31 118.4(7) . . ?
C27 C28 N4 120.9(6) . . ?
C27 C28 C29 126.7(6) . . ?
N4 C28 C29 112.4(6) . . ?
C19 C20 C21 120.6(7) . . ?
C4 C5 C6 120.0(7) . . ?
C3 C2 O3 124.5(6) . . ?
C3 C2 C1 120.5(6) . . ?
O3 C2 C1 115.0(6) . . ?
C5 C4 C3 120.6(7) . . ?
N1 C7 C6 124.4(6) . . ?
C5 C6 C1 120.5(6) . . ?
C5 C6 C7 118.9(6) . . ?
C1 C6 C7 120.4(6) . . ?
N3 C19 C20 120.1(6) . . ?
N3 C19 C18 114.7(6) . . ?
C20 C19 C18 125.2(6) . . ?
C32 C31 C30 119.8(7) . . ?
C10 C9 C8 114.5(6) . . ?
C15 C16 C17 118.8(6) . . ?
C26 C25 C24 118.0(7) . . ?
C16 C15 C14 119.2(7) . . ?
C28 C27 C26 119.6(6) . . ?
C16 C17 C18 120.1(6) . . ?
C31 C32 C33 118.9(7) . . ?
O1 C1 C6 122.5(6) . . ?
O1 C1 C2 119.4(6) . . ?
C6 C1 C2 118.1(6) . . ?
C27 C26 C25 119.9(7) . . ?
C20 C21 C22 119.1(7) . . ?
N1 C8 C9 114.5(6) . . ?
C2 C3 C4 120.1(7) . . ?
O11 Cl2 O8 109.7(3) . . ?
O11 Cl2 O9 109.7(4) . . ?
O8 Cl2 O9 110.0(3) . . ?
O11 Cl2 O10 109.0(4) . . ?
O8 Cl2 O10 110.6(4) . . ?
O9 Cl2 O10 107.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.074

