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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_w11d13bb
_database_code_depnum_ccdc_archive 'CCDC 1400124'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_date             2015-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H36 Co N6 O6, 5(C2 H3 N)'
_chemical_formula_sum            'C48 H51 Co N11 O6'
_chemical_formula_weight         936.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   12.5772(15)
_cell_length_b                   13.5174(19)
_cell_length_c                   13.8758(14)
_cell_angle_alpha                88.395(10)
_cell_angle_beta                 88.618(9)
_cell_angle_gamma                89.946(10)
_cell_volume                     2357.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14989
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.373
_diffrn_reflns_theta_min         3.391
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8089
_reflns_number_total             10479
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+0.9522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1349
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C22(H22), C23(H23), C24(H24), C27(H27), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C40(H40A,
 H40B,H40C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.56999(2) 0.51982(2) 0.74784(2) 0.02470(10) Uani 1 1 d . . . . .
O1 O 0.78268(15) 0.78053(14) 0.65121(16) 0.0485(5) Uani 1 1 d . . . . .
O2 O 0.65427(14) 0.63129(12) 0.68540(12) 0.0352(4) Uani 1 1 d . . . . .
O3 O 0.45731(13) 0.39688(11) 0.78577(11) 0.0290(4) Uani 1 1 d . . . . .
O4 O 0.86992(15) 0.34990(13) 0.83498(14) 0.0427(5) Uani 1 1 d . . . . .
O5 O 0.68948(13) 0.44144(12) 0.80674(12) 0.0327(4) Uani 1 1 d . . . . .
O6 O 0.41907(13) 0.60103(11) 0.71363(11) 0.0298(4) Uani 1 1 d . . . . .
N1 N 0.57715(15) 0.44645(14) 0.61747(14) 0.0272(4) Uani 1 1 d . . . . .
N2 N 0.45517(17) 0.20408(15) 0.62689(14) 0.0334(5) Uani 1 1 d . . . . .
N3 N 0.41831(16) 0.24916(14) 0.71154(14) 0.0309(5) Uani 1 1 d . . . . .
N4 N 0.54265(15) 0.58722(13) 0.87952(13) 0.0249(4) Uani 1 1 d . . . . .
N5 N 0.32414(16) 0.72364(14) 0.79337(14) 0.0285(4) Uani 1 1 d . . . . .
N6 N 0.33551(16) 0.77318(14) 0.87991(14) 0.0292(4) Uani 1 1 d . . . . .
C1 C 0.8473(3) 0.8655(2) 0.6325(3) 0.0627(10) Uani 1 1 d . . . . .
H1A H 0.8219 0.9016 0.5753 0.094 Uiso 1 1 calc GR . . . .
H1B H 0.9212 0.8449 0.6213 0.094 Uiso 1 1 calc GR . . . .
H1C H 0.8433 0.9086 0.6882 0.094 Uiso 1 1 calc GR . . . .
C2 C 0.7728(2) 0.71458(19) 0.5777(2) 0.0387(6) Uani 1 1 d . . . . .
C3 C 0.8255(2) 0.7233(2) 0.4906(2) 0.0495(8) Uani 1 1 d . . . . .
H3 H 0.8747 0.7758 0.4790 0.059 Uiso 1 1 calc R . . . .
C4 C 0.8078(2) 0.6562(2) 0.4189(2) 0.0509(8) Uani 1 1 d . . . . .
H4 H 0.8439 0.6633 0.3582 0.061 Uiso 1 1 calc R . . . .
C5 C 0.7379(2) 0.5792(2) 0.4360(2) 0.0438(7) Uani 1 1 d . . . . .
H5 H 0.7247 0.5344 0.3861 0.053 Uiso 1 1 calc R . . . .
C6 C 0.6854(2) 0.56575(19) 0.52670(18) 0.0345(6) Uani 1 1 d . . . . .
C7 C 0.70061(19) 0.63478(18) 0.60078(18) 0.0318(5) Uani 1 1 d . . . . .
C8 C 0.62106(19) 0.47816(18) 0.53787(18) 0.0326(5) Uani 1 1 d . . . . .
H8 H 0.6102 0.4407 0.4820 0.039 Uiso 1 1 calc R . . . .
C9 C 0.51999(19) 0.35721(17) 0.62625(16) 0.0272(5) Uani 1 1 d . . . . .
C10 C 0.5118(2) 0.27328(18) 0.57386(17) 0.0320(5) Uani 1 1 d . . . . .
C11 C 0.46344(18) 0.34150(16) 0.71513(16) 0.0257(5) Uani 1 1 d . . . . .
C12 C 0.5556(2) 0.2490(2) 0.47734(18) 0.0433(7) Uani 1 1 d . . . . .
H12A H 0.5525 0.1772 0.4693 0.065 Uiso 1 1 calc GR . . . .
H12B H 0.6296 0.2712 0.4713 0.065 Uiso 1 1 calc GR . . . .
H12C H 0.5136 0.2824 0.4275 0.065 Uiso 1 1 calc GR . . . .
C13 C 0.3874(2) 0.12910(19) 0.58660(19) 0.0412(6) Uani 1 1 d . . . . .
H13A H 0.3848 0.0707 0.6300 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.4164 0.1105 0.5235 0.062 Uiso 1 1 calc GR . . . .
H13C H 0.3155 0.1557 0.5792 0.062 Uiso 1 1 calc GR . . . .
C14 C 0.3739(2) 0.19326(18) 0.78995(18) 0.0329(5) Uani 1 1 d . . . . .
C15 C 0.4152(2) 0.10180(19) 0.81644(19) 0.0413(6) Uani 1 1 d . . . . .
H15 H 0.4728 0.0742 0.7808 0.050 Uiso 1 1 calc R . . . .
C16 C 0.3712(3) 0.0513(2) 0.8955(2) 0.0564(9) Uani 1 1 d . . . . .
H16 H 0.3980 -0.0119 0.9140 0.068 Uiso 1 1 calc R . . . .
C17 C 0.2881(3) 0.0924(2) 0.9481(2) 0.0612(10) Uani 1 1 d . . . . .
H17 H 0.2590 0.0580 1.0032 0.073 Uiso 1 1 calc R . . . .
C18 C 0.2479(3) 0.1834(3) 0.9204(2) 0.0576(9) Uani 1 1 d . . . . .
H18 H 0.1908 0.2115 0.9564 0.069 Uiso 1 1 calc R . . . .
C19 C 0.2897(2) 0.2337(2) 0.8409(2) 0.0432(7) Uani 1 1 d . . . . .
H19 H 0.2609 0.2958 0.8212 0.052 Uiso 1 1 calc R . . . .
C20 C 0.9705(2) 0.3026(2) 0.8486(2) 0.0551(8) Uani 1 1 d . . . . .
H20A H 0.9909 0.2670 0.7905 0.083 Uiso 1 1 calc GR . . . .
H20B H 0.9650 0.2558 0.9037 0.083 Uiso 1 1 calc GR . . . .
H20C H 1.0244 0.3526 0.8610 0.083 Uiso 1 1 calc GR . . . .
C21 C 0.8312(2) 0.40462(17) 0.90988(19) 0.0339(6) Uani 1 1 d . . . . .
C22 C 0.8809(2) 0.41401(19) 0.9956(2) 0.0384(6) Uani 1 1 d . . . . .
H22 H 0.9480 0.3834 1.0047 0.046 Uiso 1 1 calc R . . . .
C23 C 0.8344(2) 0.46793(19) 1.0701(2) 0.0396(6) Uani 1 1 d . . . . .
H23 H 0.8687 0.4729 1.1300 0.048 Uiso 1 1 calc R . . . .
C24 C 0.7392(2) 0.51316(18) 1.05540(18) 0.0357(6) Uani 1 1 d . . . . .
H24 H 0.7064 0.5479 1.1067 0.043 Uiso 1 1 calc R . . . .
C25 C 0.68751(19) 0.51001(17) 0.96611(17) 0.0285(5) Uani 1 1 d . . . . .
C26 C 0.73177(19) 0.45287(17) 0.89006(17) 0.0295(5) Uani 1 1 d . . . . .
C27 C 0.59398(19) 0.56982(16) 0.95781(16) 0.0280(5) Uani 1 1 d . . . . .
H27 H 0.5673 0.5993 1.0148 0.034 Uiso 1 1 calc R . . . .
C28 C 0.45534(18) 0.65072(16) 0.87471(16) 0.0248(5) Uani 1 1 d . . . . .
C29 C 0.39995(18) 0.65206(16) 0.78598(16) 0.0249(5) Uani 1 1 d . . . . .
C30 C 0.41228(18) 0.72259(16) 0.93125(16) 0.0259(5) Uani 1 1 d . . . . .
C31 C 0.4385(2) 0.75313(19) 1.02969(17) 0.0354(6) Uani 1 1 d . . . . .
H31A H 0.4058 0.8175 1.0422 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.5159 0.7583 1.0349 0.053 Uiso 1 1 calc GR . . . .
H31C H 0.4112 0.7038 1.0770 0.053 Uiso 1 1 calc GR . . . .
C32 C 0.2366(2) 0.80927(19) 0.92446(18) 0.0354(6) Uani 1 1 d . . . . .
H32A H 0.2028 0.8570 0.8804 0.053 Uiso 1 1 calc GR . . . .
H32B H 0.2525 0.8416 0.9848 0.053 Uiso 1 1 calc GR . . . .
H32C H 0.1884 0.7535 0.9380 0.053 Uiso 1 1 calc GR . . . .
C33 C 0.26313(18) 0.76656(17) 0.71750(17) 0.0286(5) Uani 1 1 d . . . . .
C34 C 0.1915(2) 0.7085(2) 0.6727(2) 0.0409(6) Uani 1 1 d . . . . .
H34 H 0.1818 0.6412 0.6927 0.049 Uiso 1 1 calc R . . . .
C35 C 0.1330(2) 0.7488(3) 0.5978(2) 0.0527(8) Uani 1 1 d . . . . .
H35 H 0.0833 0.7089 0.5661 0.063 Uiso 1 1 calc R . . . .
C36 C 0.1465(2) 0.8461(3) 0.5691(2) 0.0520(8) Uani 1 1 d . . . . .
H36 H 0.1068 0.8732 0.5173 0.062 Uiso 1 1 calc R . . . .
C37 C 0.2173(2) 0.9037(2) 0.6154(2) 0.0482(7) Uani 1 1 d . . . . .
H37 H 0.2261 0.9712 0.5959 0.058 Uiso 1 1 calc R . . . .
C38 C 0.2764(2) 0.86494(19) 0.69018(19) 0.0382(6) Uani 1 1 d . . . . .
H38 H 0.3253 0.9053 0.7223 0.046 Uiso 1 1 calc R . . . .
N8 N 0.9692(4) 0.4794(4) 0.3135(5) 0.173(3) Uani 1 1 d . . . . .
C41 C 1.0365(3) 0.5238(3) 0.3473(4) 0.0880(14) Uani 1 1 d . . . . .
C42 C 1.1194(3) 0.5831(3) 0.3838(3) 0.0702(10) Uani 1 1 d . . . . .
H42A H 1.1378 0.5583 0.4483 0.105 Uiso 1 1 calc GR . . . .
H42B H 1.0952 0.6519 0.3874 0.105 Uiso 1 1 calc GR . . . .
H42C H 1.1821 0.5799 0.3406 0.105 Uiso 1 1 calc GR . . . .
N7 N 0.9987(3) 0.1138(3) 0.6433(3) 0.0834(10) Uani 1 1 d . . . . .
C39 C 1.0199(3) 0.0744(2) 0.7120(3) 0.0544(8) Uani 1 1 d . . . . .
C40 C 1.0456(3) 0.0248(3) 0.8013(3) 0.0806(12) Uani 1 1 d . . . . .
H40A H 1.0516 -0.0465 0.7913 0.121 Uiso 1 1 calc GR . . . .
H40B H 0.9893 0.0369 0.8496 0.121 Uiso 1 1 calc GR . . . .
H40C H 1.1133 0.0500 0.8239 0.121 Uiso 1 1 calc GR . . . .
N9 N 0.7633(3) 0.0695(2) 0.8494(2) 0.0715(9) Uani 1 1 d . . . . .
C43 C 0.7462(2) 0.1245(2) 0.7892(2) 0.0474(7) Uani 1 1 d . . . . .
C44 C 0.7247(3) 0.1952(2) 0.7130(3) 0.0600(9) Uani 1 1 d . . . . .
H44A H 0.7834 0.1952 0.6653 0.090 Uiso 1 1 calc GR . . . .
H44B H 0.7176 0.2613 0.7398 0.090 Uiso 1 1 calc GR . . . .
H44C H 0.6585 0.1774 0.6820 0.090 Uiso 1 1 calc GR . . . .
C45 C 0.9211(3) 0.7446(3) 0.8654(3) 0.0574(9) Uani 1 1 d . . . . .
C46 C 0.8782(4) 0.6555(3) 0.8314(4) 0.0940(15) Uani 1 1 d . . . . .
H46A H 0.9231 0.6317 0.7782 0.141 Uiso 1 1 calc GR . . . .
H46B H 0.8061 0.6678 0.8086 0.141 Uiso 1 1 calc GR . . . .
H46C H 0.8758 0.6055 0.8839 0.141 Uiso 1 1 calc GR . . . .
C47 C 0.5963(3) 0.9106(3) 0.7125(4) 0.0722(12) Uani 1 1 d . . . . .
N10 N 0.9551(3) 0.8134(3) 0.8953(3) 0.0935(12) Uani 1 1 d . . . . .
C48 C 0.6169(4) 0.8459(3) 0.7938(3) 0.0987(17) Uani 1 1 d . . . . .
H48A H 0.6307 0.7788 0.7715 0.148 Uiso 1 1 calc GR . . . .
H48B H 0.5549 0.8449 0.8381 0.148 Uiso 1 1 calc GR . . . .
H48C H 0.6791 0.8697 0.8274 0.148 Uiso 1 1 calc GR . . . .
N11 N 0.5812(3) 0.9631(3) 0.6491(3) 0.1075(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0076(17) . ?
Co1 O3 2.2286(16) . ?
Co1 O5 2.0141(16) . ?
Co1 O6 2.2459(16) . ?
Co1 N1 2.0873(19) . ?
Co1 N4 2.0855(19) . ?
O1 C1 1.422(3) . ?
O1 C2 1.381(3) . ?
O2 C7 1.298(3) . ?
O3 C11 1.251(3) . ?
O4 C20 1.431(3) . ?
O4 C21 1.372(3) . ?
O5 C26 1.297(3) . ?
O6 C29 1.252(3) . ?
N1 C8 1.286(3) . ?
N1 C9 1.406(3) . ?
N2 N3 1.407(3) . ?
N2 C10 1.364(3) . ?
N2 C13 1.457(3) . ?
N3 C11 1.374(3) . ?
N3 C14 1.411(3) . ?
N4 C27 1.293(3) . ?
N4 C28 1.395(3) . ?
N5 N6 1.402(3) . ?
N5 C29 1.362(3) . ?
N5 C33 1.427(3) . ?
N6 C30 1.383(3) . ?
N6 C32 1.465(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.367(4) . ?
C2 C7 1.435(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(4) . ?
C6 C7 1.424(4) . ?
C6 C8 1.437(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(3) . ?
C9 C11 1.420(3) . ?
C10 C12 1.481(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.384(4) . ?
C14 C19 1.381(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.365(3) . ?
C21 C26 1.439(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.361(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.414(3) . ?
C25 C26 1.427(3) . ?
C25 C27 1.432(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.429(3) . ?
C28 C30 1.369(3) . ?
C30 C31 1.483(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.368(3) . ?
C33 C38 1.382(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.367(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(4) . ?
C38 H38 0.9500 . ?
N8 C41 1.154(6) . ?
C41 C42 1.427(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N7 C39 1.116(4) . ?
C39 C40 1.436(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N9 C43 1.127(4) . ?
C43 C44 1.436(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.417(5) . ?
C45 N10 1.118(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.436(7) . ?
C47 N11 1.135(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O3 167.05(7) . . ?
O2 Co1 O5 99.41(7) . . ?
O2 Co1 O6 89.59(7) . . ?
O2 Co1 N1 89.08(7) . . ?
O2 Co1 N4 96.38(7) . . ?
O3 Co1 O6 82.56(6) . . ?
O5 Co1 O3 90.03(7) . . ?
O5 Co1 O6 167.47(7) . . ?
O5 Co1 N1 94.46(7) . . ?
O5 Co1 N4 89.47(7) . . ?
N1 Co1 O3 81.32(7) . . ?
N1 Co1 O6 94.40(7) . . ?
N4 Co1 O3 92.52(7) . . ?
N4 Co1 O6 80.81(6) . . ?
N4 Co1 N1 172.68(7) . . ?
C2 O1 C1 117.5(2) . . ?
C7 O2 Co1 128.28(16) . . ?
C11 O3 Co1 104.31(14) . . ?
C21 O4 C20 116.5(2) . . ?
C26 O5 Co1 127.80(15) . . ?
C29 O6 Co1 104.71(14) . . ?
C8 N1 Co1 126.72(17) . . ?
C8 N1 C9 123.2(2) . . ?
C9 N1 Co1 109.95(14) . . ?
N3 N2 C13 117.3(2) . . ?
C10 N2 N3 107.53(18) . . ?
C10 N2 C13 124.8(2) . . ?
N2 N3 C14 121.66(19) . . ?
C11 N3 N2 108.49(19) . . ?
C11 N3 C14 126.56(19) . . ?
C27 N4 Co1 125.98(16) . . ?
C27 N4 C28 123.1(2) . . ?
C28 N4 Co1 110.76(14) . . ?
N6 N5 C33 120.38(18) . . ?
C29 N5 N6 109.63(17) . . ?
C29 N5 C33 127.35(19) . . ?
N5 N6 C32 115.52(18) . . ?
C30 N6 N5 106.70(17) . . ?
C30 N6 C32 123.0(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 113.6(2) . . ?
C3 C2 O1 124.1(2) . . ?
C3 C2 C7 122.3(3) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 C8 115.5(2) . . ?
C7 C6 C8 124.2(2) . . ?
O2 C7 C2 118.6(2) . . ?
O2 C7 C6 125.4(2) . . ?
C6 C7 C2 116.0(2) . . ?
N1 C8 C6 125.2(2) . . ?
N1 C8 H8 117.4 . . ?
C6 C8 H8 117.4 . . ?
N1 C9 C11 115.30(19) . . ?
C10 C9 N1 136.1(2) . . ?
C10 C9 C11 108.2(2) . . ?
N2 C10 C9 108.9(2) . . ?
N2 C10 C12 120.0(2) . . ?
C9 C10 C12 131.0(2) . . ?
O3 C11 N3 125.1(2) . . ?
O3 C11 C9 128.5(2) . . ?
N3 C11 C9 106.35(19) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N3 121.1(2) . . ?
C19 C14 N3 117.9(2) . . ?
C19 C14 C15 121.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 120.3 . . ?
C18 C19 C14 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 C26 113.6(2) . . ?
C22 C21 O4 124.3(2) . . ?
C22 C21 C26 122.1(2) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 118.9(2) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 122.1(2) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 C27 115.8(2) . . ?
C26 C25 C27 124.2(2) . . ?
O5 C26 C21 118.9(2) . . ?
O5 C26 C25 125.4(2) . . ?
C25 C26 C21 115.8(2) . . ?
N4 C27 C25 125.7(2) . . ?
N4 C27 H27 117.1 . . ?
C25 C27 H27 117.1 . . ?
N4 C28 C29 115.76(19) . . ?
C30 C28 N4 135.9(2) . . ?
C30 C28 C29 107.9(2) . . ?
O6 C29 N5 126.1(2) . . ?
O6 C29 C28 127.5(2) . . ?
N5 C29 C28 106.36(19) . . ?
N6 C30 C31 120.1(2) . . ?
C28 C30 N6 108.92(19) . . ?
C28 C30 C31 130.9(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N5 118.7(2) . . ?
C34 C33 C38 120.8(2) . . ?
C38 C33 N5 120.4(2) . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.3(3) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 120.5 . . ?
C37 C38 C33 119.0(2) . . ?
C37 C38 H38 120.5 . . ?
N8 C41 C42 176.2(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C39 C40 179.0(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N9 C43 C44 179.5(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N10 C45 C46 177.6(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N11 C47 C48 178.6(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C7 C2 -168.68(16) . . . . ?
Co1 O2 C7 C6 12.0(3) . . . . ?
Co1 O3 C11 N3 171.00(19) . . . . ?
Co1 O3 C11 C9 -6.0(3) . . . . ?
Co1 O5 C26 C21 -166.18(16) . . . . ?
Co1 O5 C26 C25 14.1(3) . . . . ?
Co1 O6 C29 N5 170.70(19) . . . . ?
Co1 O6 C29 C28 -6.1(3) . . . . ?
Co1 N1 C8 C6 8.1(3) . . . . ?
Co1 N1 C9 C10 -166.1(2) . . . . ?
Co1 N1 C9 C11 5.7(2) . . . . ?
Co1 N4 C27 C25 8.1(3) . . . . ?
Co1 N4 C28 C29 3.8(2) . . . . ?
Co1 N4 C28 C30 -168.1(2) . . . . ?
O1 C2 C3 C4 -177.2(2) . . . . ?
O1 C2 C7 O2 -0.9(3) . . . . ?
O1 C2 C7 C6 178.6(2) . . . . ?
O4 C21 C22 C23 -177.4(2) . . . . ?
O4 C21 C26 O5 -0.4(3) . . . . ?
O4 C21 C26 C25 179.4(2) . . . . ?
N1 C9 C10 N2 170.4(2) . . . . ?
N1 C9 C10 C12 -7.4(5) . . . . ?
N1 C9 C11 O3 0.7(4) . . . . ?
N1 C9 C11 N3 -176.79(18) . . . . ?
N2 N3 C11 O3 -171.5(2) . . . . ?
N2 N3 C11 C9 6.1(2) . . . . ?
N2 N3 C14 C15 38.4(3) . . . . ?
N2 N3 C14 C19 -143.2(2) . . . . ?
N3 N2 C10 C9 5.5(3) . . . . ?
N3 N2 C10 C12 -176.4(2) . . . . ?
N3 C14 C15 C16 178.0(2) . . . . ?
N3 C14 C19 C18 -177.0(2) . . . . ?
N4 C28 C29 O6 2.1(3) . . . . ?
N4 C28 C29 N5 -175.17(18) . . . . ?
N4 C28 C30 N6 169.1(2) . . . . ?
N4 C28 C30 C31 -8.1(5) . . . . ?
N5 N6 C30 C28 6.2(3) . . . . ?
N5 N6 C30 C31 -176.3(2) . . . . ?
N5 C33 C34 C35 -178.9(2) . . . . ?
N5 C33 C38 C37 178.9(2) . . . . ?
N6 N5 C29 O6 -172.3(2) . . . . ?
N6 N5 C29 C28 5.0(2) . . . . ?
N6 N5 C33 C34 -133.7(2) . . . . ?
N6 N5 C33 C38 46.2(3) . . . . ?
C1 O1 C2 C3 3.6(4) . . . . ?
C1 O1 C2 C7 -176.0(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C2 C7 O2 179.5(2) . . . . ?
C3 C2 C7 C6 -1.1(4) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C4 C5 C6 C7 2.8(4) . . . . ?
C4 C5 C6 C8 -175.2(2) . . . . ?
C5 C6 C7 O2 177.9(2) . . . . ?
C5 C6 C7 C2 -1.5(3) . . . . ?
C5 C6 C8 N1 171.5(2) . . . . ?
C7 C2 C3 C4 2.4(4) . . . . ?
C7 C6 C8 N1 -6.4(4) . . . . ?
C8 N1 C9 C10 17.5(4) . . . . ?
C8 N1 C9 C11 -170.7(2) . . . . ?
C8 C6 C7 O2 -4.3(4) . . . . ?
C8 C6 C7 C2 176.4(2) . . . . ?
C9 N1 C8 C6 -176.2(2) . . . . ?
C10 N2 N3 C11 -7.3(3) . . . . ?
C10 N2 N3 C14 -168.1(2) . . . . ?
C10 C9 C11 O3 174.7(2) . . . . ?
C10 C9 C11 N3 -2.8(3) . . . . ?
C11 N3 C14 C15 -118.7(3) . . . . ?
C11 N3 C14 C19 59.7(3) . . . . ?
C11 C9 C10 N2 -1.8(3) . . . . ?
C11 C9 C10 C12 -179.6(3) . . . . ?
C13 N2 N3 C11 -154.0(2) . . . . ?
C13 N2 N3 C14 45.2(3) . . . . ?
C13 N2 C10 C9 149.1(2) . . . . ?
C13 N2 C10 C12 -32.8(4) . . . . ?
C14 N3 C11 O3 -11.9(4) . . . . ?
C14 N3 C11 C9 165.7(2) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C15 C14 C19 C18 1.5(4) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C17 C18 C19 C14 -1.2(4) . . . . ?
C19 C14 C15 C16 -0.4(4) . . . . ?
C20 O4 C21 C22 -1.8(4) . . . . ?
C20 O4 C21 C26 178.0(2) . . . . ?
C21 C22 C23 C24 -1.4(4) . . . . ?
C22 C21 C26 O5 179.4(2) . . . . ?
C22 C21 C26 C25 -0.8(4) . . . . ?
C22 C23 C24 C25 -2.1(4) . . . . ?
C23 C24 C25 C26 4.1(4) . . . . ?
C23 C24 C25 C27 -173.4(2) . . . . ?
C24 C25 C26 O5 177.2(2) . . . . ?
C24 C25 C26 C21 -2.5(3) . . . . ?
C24 C25 C27 N4 171.0(2) . . . . ?
C26 C21 C22 C23 2.9(4) . . . . ?
C26 C25 C27 N4 -6.4(4) . . . . ?
C27 N4 C28 C29 -172.5(2) . . . . ?
C27 N4 C28 C30 15.7(4) . . . . ?
C27 C25 C26 O5 -5.5(4) . . . . ?
C27 C25 C26 C21 174.7(2) . . . . ?
C28 N4 C27 C25 -176.3(2) . . . . ?
C29 N5 N6 C30 -7.0(2) . . . . ?
C29 N5 N6 C32 -147.6(2) . . . . ?
C29 N5 C33 C34 66.7(3) . . . . ?
C29 N5 C33 C38 -113.4(3) . . . . ?
C29 C28 C30 N6 -3.2(3) . . . . ?
C29 C28 C30 C31 179.7(2) . . . . ?
C30 C28 C29 O6 176.2(2) . . . . ?
C30 C28 C29 N5 -1.1(3) . . . . ?
C32 N6 C30 C28 143.1(2) . . . . ?
C32 N6 C30 C31 -39.4(3) . . . . ?
C33 N5 N6 C30 -169.9(2) . . . . ?
C33 N5 N6 C32 49.5(3) . . . . ?
C33 N5 C29 O6 -11.0(4) . . . . ?
C33 N5 C29 C28 166.4(2) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C34 C33 C38 C37 -1.2(4) . . . . ?
C34 C35 C36 C37 -0.6(5) . . . . ?
C35 C36 C37 C38 0.7(5) . . . . ?
C36 C37 C38 C33 0.3(5) . . . . ?
C38 C33 C34 C35 1.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_el178c_2nd
_database_code_depnum_ccdc_archive 'CCDC 1400125'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_date             2014-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H36 N6 Ni O6, 5(C2 H3 N)'
_chemical_formula_sum            'C48 H51 N11 Ni O6'
_chemical_formula_weight         936.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5820(5)
_cell_length_b                   13.4972(7)
_cell_length_c                   13.9527(5)
_cell_angle_alpha                88.824(4)
_cell_angle_beta                 88.632(3)
_cell_angle_gamma                89.748(4)
_cell_volume                     2368.29(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5908
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.5310
_cell_measurement_theta_min      3.2960
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21257
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.236
_diffrn_reflns_theta_min         2.610
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8851
_reflns_number_total             10852
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+0.8686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C22(H22), C23(H23), C24(H24), C27(H27), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C44(H44A,H44B,H44C), C46(H46A,
 H46B,H46C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.07026(2) 0.01919(2) 0.74829(2) 0.02401(7) Uani 1 1 d . . . . .
O1 O 0.37395(11) -0.14872(11) 0.83076(11) 0.0424(4) Uani 1 1 d . . . . .
O2 O 0.19358(10) -0.05710(9) 0.80213(9) 0.0307(3) Uani 1 1 d . . . . .
O3 O -0.07575(10) 0.10101(9) 0.70934(9) 0.0287(3) Uani 1 1 d . . . . .
O4 O 0.28684(12) 0.27939(11) 0.65567(12) 0.0470(4) Uani 1 1 d . . . . .
O5 O 0.15954(11) 0.12957(10) 0.69113(9) 0.0333(3) Uani 1 1 d . . . . .
O6 O -0.03785(10) -0.10274(9) 0.79135(9) 0.0283(3) Uani 1 1 d . . . . .
N1 N 0.04305(12) 0.08526(10) 0.87626(10) 0.0245(3) Uani 1 1 d . . . . .
N2 N -0.16363(12) 0.27221(11) 0.87622(11) 0.0292(3) Uani 1 1 d . . . . .
N3 N -0.17350(12) 0.22335(11) 0.78878(11) 0.0289(3) Uani 1 1 d . . . . .
N4 N 0.07614(12) -0.05271(11) 0.62160(10) 0.0263(3) Uani 1 1 d . . . . .
N5 N -0.04545(14) -0.29486(12) 0.63093(11) 0.0341(4) Uani 1 1 d . . . . .
N6 N -0.07972(13) -0.25020(11) 0.71641(11) 0.0308(3) Uani 1 1 d . . . . .
C1 C 0.47437(19) -0.1955(2) 0.8444(2) 0.0574(7) Uani 1 1 d . . . . .
H1A H 0.4967 -0.2289 0.7855 0.086 Uiso 1 1 calc GR . . . .
H1B H 0.4683 -0.2442 0.8972 0.086 Uiso 1 1 calc GR . . . .
H1C H 0.5272 -0.1455 0.8597 0.086 Uiso 1 1 calc GR . . . .
C2 C 0.33307(15) -0.09618(14) 0.90602(15) 0.0331(4) Uani 1 1 d . . . . .
C3 C 0.38091(17) -0.08765(15) 0.99284(16) 0.0391(5) Uani 1 1 d . . . . .
H3 H 0.4483 -0.1178 1.0023 0.047 Uiso 1 1 calc R . . . .
C4 C 0.33233(17) -0.03528(16) 1.06791(16) 0.0412(5) Uani 1 1 d . . . . .
H4 H 0.3653 -0.0317 1.1283 0.049 Uiso 1 1 calc R . . . .
C5 C 0.23744(17) 0.01022(15) 1.05302(14) 0.0352(4) Uani 1 1 d . . . . .
H5 H 0.2036 0.0446 1.1042 0.042 Uiso 1 1 calc R . . . .
C6 C 0.18756(15) 0.00767(13) 0.96281(13) 0.0283(4) Uani 1 1 d . . . . .
C7 C 0.23349(14) -0.04752(13) 0.88599(13) 0.0276(4) Uani 1 1 d . . . . .
C8 C 0.09386(14) 0.06820(13) 0.95451(13) 0.0271(4) Uani 1 1 d . . . . .
H8 H 0.0670 0.0982 1.0112 0.033 Uiso 1 1 calc R . . . .
C9 C -0.04356(14) 0.14978(13) 0.87127(12) 0.0242(4) Uani 1 1 d . . . . .
C10 C -0.09713(14) 0.15136(13) 0.78162(12) 0.0252(4) Uani 1 1 d . . . . .
C11 C -0.08787(14) 0.22122(13) 0.92746(13) 0.0272(4) Uani 1 1 d . . . . .
C12 C -0.23417(14) 0.26633(14) 0.71346(13) 0.0290(4) Uani 1 1 d . . . . .
C13 C -0.30613(17) 0.20740(17) 0.66894(16) 0.0416(5) Uani 1 1 d . . . . .
H13 H -0.3158 0.1402 0.6886 0.050 Uiso 1 1 calc R . . . .
C14 C -0.36428(19) 0.2483(2) 0.59461(18) 0.0544(7) Uani 1 1 d . . . . .
H14 H -0.4137 0.2083 0.5627 0.065 Uiso 1 1 calc R . . . .
C15 C -0.35154(19) 0.3458(2) 0.56648(17) 0.0515(6) Uani 1 1 d . . . . .
H15 H -0.3919 0.3729 0.5156 0.062 Uiso 1 1 calc R . . . .
C16 C -0.28028(19) 0.40360(18) 0.61225(17) 0.0491(6) Uani 1 1 d . . . . .
H16 H -0.2715 0.4710 0.5929 0.059 Uiso 1 1 calc R . . . .
C17 C -0.22091(17) 0.36467(16) 0.68649(15) 0.0385(5) Uani 1 1 d . . . . .
H17 H -0.1718 0.4050 0.7184 0.046 Uiso 1 1 calc R . . . .
C18 C -0.26352(16) 0.30852(15) 0.91979(14) 0.0353(4) Uani 1 1 d . . . . .
H18A H -0.2967 0.3565 0.8760 0.053 Uiso 1 1 calc GR . . . .
H18B H -0.2486 0.3406 0.9804 0.053 Uiso 1 1 calc GR . . . .
H18C H -0.3118 0.2527 0.9321 0.053 Uiso 1 1 calc GR . . . .
C19 C -0.06288(17) 0.25168(15) 1.02650(14) 0.0355(4) Uani 1 1 d . . . . .
H19A H -0.0960 0.3161 1.0393 0.053 Uiso 1 1 calc GR . . . .
H19B H 0.0143 0.2569 1.0325 0.053 Uiso 1 1 calc GR . . . .
H19C H -0.0906 0.2021 1.0728 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.3499(2) 0.36480(19) 0.6367(2) 0.0615(7) Uani 1 1 d . . . . .
H20A H 0.3224 0.4012 0.5810 0.092 Uiso 1 1 calc GR . . . .
H20B H 0.4236 0.3447 0.6232 0.092 Uiso 1 1 calc GR . . . .
H20C H 0.3473 0.4075 0.6926 0.092 Uiso 1 1 calc GR . . . .
C21 C 0.27373(16) 0.21471(16) 0.58208(16) 0.0391(5) Uani 1 1 d . . . . .
C22 C 0.32391(18) 0.22433(18) 0.49370(18) 0.0482(6) Uani 1 1 d . . . . .
H22 H 0.3729 0.2767 0.4816 0.058 Uiso 1 1 calc R . . . .
C23 C 0.30300(19) 0.15712(19) 0.42151(17) 0.0518(6) Uani 1 1 d . . . . .
H23 H 0.3370 0.1646 0.3603 0.062 Uiso 1 1 calc R . . . .
C24 C 0.23412(18) 0.08103(18) 0.43883(15) 0.0433(5) Uani 1 1 d . . . . .
H24 H 0.2195 0.0366 0.3889 0.052 Uiso 1 1 calc R . . . .
C25 C 0.18349(15) 0.06685(15) 0.53052(14) 0.0323(4) Uani 1 1 d . . . . .
C26 C 0.20188(15) 0.13454(14) 0.60554(14) 0.0313(4) Uani 1 1 d . . . . .
C27 C 0.11986(15) -0.02089(14) 0.54189(13) 0.0309(4) Uani 1 1 d . . . . .
H27 H 0.1089 -0.0587 0.4863 0.037 Uiso 1 1 calc R . . . .
C28 C 0.02030(14) -0.14177(13) 0.63055(12) 0.0260(4) Uani 1 1 d . . . . .
C29 C 0.01030(16) -0.22576(14) 0.57757(13) 0.0311(4) Uani 1 1 d . . . . .
C30 C -0.03479(14) -0.15811(13) 0.72048(12) 0.0257(4) Uani 1 1 d . . . . .
C31 C -0.12404(16) -0.30666(14) 0.79447(13) 0.0326(4) Uani 1 1 d . . . . .
C32 C -0.0821(2) -0.39816(16) 0.81938(15) 0.0428(5) Uani 1 1 d . . . . .
H32 H -0.0242 -0.4255 0.7837 0.051 Uiso 1 1 calc R . . . .
C33 C -0.1268(2) -0.44935(18) 0.89787(18) 0.0581(7) Uani 1 1 d . . . . .
H33 H -0.1000 -0.5130 0.9153 0.070 Uiso 1 1 calc R . . . .
C34 C -0.2095(3) -0.4086(2) 0.95055(17) 0.0648(8) Uani 1 1 d . . . . .
H34 H -0.2388 -0.4436 1.0047 0.078 Uiso 1 1 calc R . . . .
C35 C -0.2492(2) -0.3174(2) 0.92456(18) 0.0607(7) Uani 1 1 d . . . . .
H35 H -0.3058 -0.2893 0.9613 0.073 Uiso 1 1 calc R . . . .
C36 C -0.20805(18) -0.26600(17) 0.84583(16) 0.0434(5) Uani 1 1 d . . . . .
H36 H -0.2370 -0.2036 0.8272 0.052 Uiso 1 1 calc R . . . .
C37 C -0.11414(18) -0.37030(15) 0.59114(15) 0.0408(5) Uani 1 1 d . . . . .
H37A H -0.1149 -0.4292 0.6334 0.061 Uiso 1 1 calc GR . . . .
H37B H -0.0869 -0.3882 0.5274 0.061 Uiso 1 1 calc GR . . . .
H37C H -0.1865 -0.3439 0.5860 0.061 Uiso 1 1 calc GR . . . .
C38 C 0.05211(19) -0.25020(17) 0.48013(15) 0.0434(5) Uani 1 1 d . . . . .
H38A H 0.0481 -0.3219 0.4713 0.065 Uiso 1 1 calc GR . . . .
H38B H 0.1263 -0.2288 0.4733 0.065 Uiso 1 1 calc GR . . . .
H38C H 0.0095 -0.2160 0.4317 0.065 Uiso 1 1 calc GR . . . .
N9 N 0.5435(3) 0.6844(2) 0.1062(2) 0.0956(9) Uani 1 1 d . . . . .
C43 C 0.5772(2) 0.7548(2) 0.1336(2) 0.0575(7) Uani 1 1 d . . . . .
C44 C 0.6200(3) 0.8454(2) 0.1638(3) 0.0907(12) Uani 1 1 d . . . . .
H44A H 0.6304 0.8902 0.1082 0.136 Uiso 1 1 calc GR . . . .
H44B H 0.6885 0.8330 0.1939 0.136 Uiso 1 1 calc GR . . . .
H44C H 0.5708 0.8759 0.2101 0.136 Uiso 1 1 calc GR . . . .
N10 N 0.4980(2) 0.3867(2) 0.3580(2) 0.0858(8) Uani 1 1 d . . . . .
C45 C 0.4768(2) 0.4252(2) 0.2894(2) 0.0575(7) Uani 1 1 d . . . . .
C46 C 0.4517(3) 0.4731(2) 0.1994(2) 0.0823(10) Uani 1 1 d . . . . .
H46A H 0.5055 0.4556 0.1506 0.124 Uiso 1 1 calc GR . . . .
H46B H 0.4508 0.5451 0.2071 0.124 Uiso 1 1 calc GR . . . .
H46C H 0.3816 0.4512 0.1792 0.124 Uiso 1 1 calc GR . . . .
N7 N 0.0833(3) 0.4632(3) 0.6461(3) 0.1087(14) Uani 1 1 d . . . . .
C39 C 0.0969(2) 0.4117(3) 0.7101(3) 0.0698(9) Uani 1 1 d . . . . .
C40 C 0.1158(3) 0.3477(2) 0.7928(3) 0.0982(14) Uani 1 1 d . . . . .
H40A H 0.1258 0.2794 0.7719 0.147 Uiso 1 1 calc GR . . . .
H40B H 0.0545 0.3509 0.8374 0.147 Uiso 1 1 calc GR . . . .
H40C H 0.1796 0.3697 0.8250 0.147 Uiso 1 1 calc GR . . . .
N8 N 0.5374(3) 1.0183(3) 0.6921(4) 0.1515(18) Uani 1 1 d . . . . .
C41 C 0.4702(3) 0.9786(2) 0.6565(3) 0.0820(10) Uani 1 1 d . . . . .
C42 C 0.3848(2) 0.9237(3) 0.6159(2) 0.0730(9) Uani 1 1 d . . . . .
H42A H 0.3673 0.9529 0.5534 0.110 Uiso 1 1 calc GR . . . .
H42B H 0.3221 0.9262 0.6589 0.110 Uiso 1 1 calc GR . . . .
H42C H 0.4069 0.8546 0.6080 0.110 Uiso 1 1 calc GR . . . .
N11 N 0.7375(2) 0.42663(19) 0.14985(18) 0.0775(8) Uani 1 1 d . . . . .
C47 C 0.7524(2) 0.37315(19) 0.21122(18) 0.0490(6) Uani 1 1 d . . . . .
C48 C 0.7716(2) 0.3040(2) 0.2891(2) 0.0631(7) Uani 1 1 d . . . . .
H48A H 0.7811 0.2373 0.2637 0.095 Uiso 1 1 calc GR . . . .
H48B H 0.7109 0.3044 0.3343 0.095 Uiso 1 1 calc GR . . . .
H48C H 0.8360 0.3233 0.3221 0.095 Uiso 1 1 calc GR . . . .


_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
Ni1 O2 2.0105(12) . ?
Ni1 O3 2.2125(13) . ?
Ni1 O5 2.0101(13) . ?
Ni1 O6 2.2045(13) . ?
Ni1 N1 2.0333(14) . ?
Ni1 N4 2.0335(15) . ?
O1 C1 1.425(2) . ?
O1 C2 1.368(2) . ?
O2 C7 1.293(2) . ?
O3 C10 1.251(2) . ?
O4 C20 1.419(3) . ?
O4 C21 1.375(3) . ?
O5 C26 1.297(2) . ?
O6 C30 1.252(2) . ?
N1 C8 1.294(2) . ?
N1 C9 1.394(2) . ?
N2 N3 1.407(2) . ?
N2 C11 1.379(2) . ?
N2 C18 1.470(2) . ?
N3 C10 1.367(2) . ?
N3 C12 1.426(2) . ?
N4 C27 1.295(2) . ?
N4 C28 1.397(2) . ?
N5 N6 1.405(2) . ?
N5 C29 1.367(3) . ?
N5 C37 1.465(2) . ?
N6 C30 1.371(2) . ?
N6 C31 1.421(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.373(3) . ?
C2 C7 1.443(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.359(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(3) . ?
C6 C7 1.427(3) . ?
C6 C8 1.437(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.435(2) . ?
C9 C11 1.364(2) . ?
C11 C19 1.491(2) . ?
C12 C13 1.375(3) . ?
C12 C17 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.376(3) . ?
C21 C26 1.441(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.361(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.425(3) . ?
C25 C26 1.427(3) . ?
C25 C27 1.436(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(3) . ?
C28 C30 1.432(2) . ?
C29 C38 1.489(3) . ?
C31 C32 1.382(3) . ?
C31 C36 1.381(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N9 C43 1.119(4) . ?
C43 C44 1.415(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N10 C45 1.117(3) . ?
C45 C46 1.443(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N7 C39 1.136(5) . ?
C39 C40 1.451(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N8 C41 1.133(5) . ?
C41 C42 1.442(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N11 C47 1.127(3) . ?
C47 C48 1.442(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni1 O3 171.97(5) . . ?
O2 Ni1 O6 90.13(5) . . ?
O2 Ni1 N1 90.90(5) . . ?
O2 Ni1 N4 93.68(5) . . ?
O5 Ni1 O2 95.04(6) . . ?
O5 Ni1 O3 90.08(5) . . ?
O5 Ni1 O6 172.05(5) . . ?
O5 Ni1 N1 95.39(6) . . ?
O5 Ni1 N4 90.62(6) . . ?
O6 Ni1 O3 85.47(5) . . ?
N1 Ni1 O3 82.45(5) . . ?
N1 Ni1 O6 90.56(5) . . ?
N1 Ni1 N4 172.10(6) . . ?
N4 Ni1 O3 92.44(5) . . ?
N4 Ni1 O6 83.01(5) . . ?
C2 O1 C1 116.65(17) . . ?
C7 O2 Ni1 126.68(12) . . ?
C10 O3 Ni1 103.89(11) . . ?
C21 O4 C20 117.70(19) . . ?
C26 O5 Ni1 127.17(13) . . ?
C30 O6 Ni1 103.51(11) . . ?
C8 N1 Ni1 126.30(12) . . ?
C8 N1 C9 122.86(15) . . ?
C9 N1 Ni1 110.76(11) . . ?
N3 N2 C18 115.53(15) . . ?
C11 N2 N3 106.82(14) . . ?
C11 N2 C18 123.02(16) . . ?
N2 N3 C12 120.60(14) . . ?
C10 N3 N2 109.41(14) . . ?
C10 N3 C12 127.59(15) . . ?
C27 N4 Ni1 126.56(13) . . ?
C27 N4 C28 123.44(16) . . ?
C28 N4 Ni1 109.92(11) . . ?
N6 N5 C37 117.62(16) . . ?
C29 N5 N6 107.79(14) . . ?
C29 N5 C37 124.64(16) . . ?
N5 N6 C31 121.66(15) . . ?
C30 N6 N5 108.75(15) . . ?
C30 N6 C31 126.74(15) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.59(18) . . ?
O1 C2 C7 113.70(16) . . ?
C3 C2 C7 121.70(18) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.35(18) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.02(19) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.60(19) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 120.61(17) . . ?
C5 C6 C8 115.27(17) . . ?
C7 C6 C8 124.02(16) . . ?
O2 C7 C2 118.62(17) . . ?
O2 C7 C6 125.77(16) . . ?
C6 C7 C2 115.61(16) . . ?
N1 C8 C6 125.43(17) . . ?
N1 C8 H8 117.3 . . ?
C6 C8 H8 117.3 . . ?
N1 C9 C10 115.11(15) . . ?
C11 C9 N1 136.48(16) . . ?
C11 C9 C10 108.09(15) . . ?
O3 C10 N3 126.34(16) . . ?
O3 C10 C9 127.52(16) . . ?
N3 C10 C9 106.06(15) . . ?
N2 C11 C19 120.04(16) . . ?
C9 C11 N2 109.17(15) . . ?
C9 C11 C19 130.71(17) . . ?
C13 C12 N3 118.20(18) . . ?
C13 C12 C17 121.18(18) . . ?
C17 C12 N3 120.62(17) . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.5(2) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 119.0(2) . . ?
C12 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 C22 123.9(2) . . ?
O4 C21 C26 113.82(18) . . ?
C22 C21 C26 122.3(2) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 C27 115.62(19) . . ?
C26 C25 C27 124.03(17) . . ?
O5 C26 C21 118.49(18) . . ?
O5 C26 C25 125.62(18) . . ?
C25 C26 C21 115.89(18) . . ?
N4 C27 C25 125.42(18) . . ?
N4 C27 H27 117.3 . . ?
C25 C27 H27 117.3 . . ?
N4 C28 C30 115.40(15) . . ?
C29 C28 N4 136.43(17) . . ?
C29 C28 C30 107.88(17) . . ?
N5 C29 C28 108.83(16) . . ?
N5 C29 C38 120.13(17) . . ?
C28 C29 C38 130.99(19) . . ?
O6 C30 N6 125.84(17) . . ?
O6 C30 C28 127.76(17) . . ?
N6 C30 C28 106.31(15) . . ?
C32 C31 N6 120.71(19) . . ?
C36 C31 N6 117.90(19) . . ?
C36 C31 C32 121.4(2) . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.4(2) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 120.5 . . ?
C35 C36 C31 118.9(2) . . ?
C35 C36 H36 120.5 . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C38 H38A 109.5 . . ?
C29 C38 H38B 109.5 . . ?
C29 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N9 C43 C44 177.3(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N10 C45 C46 178.4(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C39 C40 178.7(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N8 C41 C42 176.5(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N11 C47 C48 179.4(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O2 C7 C2 -169.39(13) . . . . ?
Ni1 O2 C7 C6 10.7(3) . . . . ?
Ni1 O3 C10 N3 171.80(16) . . . . ?
Ni1 O3 C10 C9 -4.4(2) . . . . ?
Ni1 O5 C26 C21 -172.72(12) . . . . ?
Ni1 O5 C26 C25 7.5(3) . . . . ?
Ni1 O6 C30 N6 172.14(15) . . . . ?
Ni1 O6 C30 C28 -3.9(2) . . . . ?
Ni1 N1 C8 C6 7.8(3) . . . . ?
Ni1 N1 C9 C10 3.42(19) . . . . ?
Ni1 N1 C9 C11 -169.13(19) . . . . ?
Ni1 N4 C27 C25 7.6(3) . . . . ?
Ni1 N4 C28 C29 -167.55(19) . . . . ?
Ni1 N4 C28 C30 5.27(18) . . . . ?
O1 C2 C3 C4 -177.74(19) . . . . ?
O1 C2 C7 O2 -0.3(3) . . . . ?
O1 C2 C7 C6 179.60(16) . . . . ?
O4 C21 C22 C23 -177.6(2) . . . . ?
O4 C21 C26 O5 -1.4(3) . . . . ?
O4 C21 C26 C25 178.40(16) . . . . ?
N1 C9 C10 O3 1.1(3) . . . . ?
N1 C9 C10 N3 -175.73(15) . . . . ?
N1 C9 C11 N2 169.7(2) . . . . ?
N1 C9 C11 C19 -6.9(4) . . . . ?
N2 N3 C10 O3 -171.93(17) . . . . ?
N2 N3 C10 C9 4.9(2) . . . . ?
N2 N3 C12 C13 -132.35(19) . . . . ?
N2 N3 C12 C17 47.4(3) . . . . ?
N3 N2 C11 C9 6.1(2) . . . . ?
N3 N2 C11 C19 -176.82(17) . . . . ?
N3 C12 C13 C14 -179.03(19) . . . . ?
N3 C12 C17 C16 179.22(19) . . . . ?
N4 C28 C29 N5 171.36(19) . . . . ?
N4 C28 C29 C38 -6.1(4) . . . . ?
N4 C28 C30 O6 -0.6(3) . . . . ?
N4 C28 C30 N6 -177.28(14) . . . . ?
N5 N6 C30 O6 -171.02(17) . . . . ?
N5 N6 C30 C28 5.73(19) . . . . ?
N5 N6 C31 C32 40.0(3) . . . . ?
N5 N6 C31 C36 -141.72(18) . . . . ?
N6 N5 C29 C28 5.3(2) . . . . ?
N6 N5 C29 C38 -176.83(17) . . . . ?
N6 C31 C32 C33 178.43(19) . . . . ?
N6 C31 C36 C35 -177.07(19) . . . . ?
C1 O1 C2 C3 -1.4(3) . . . . ?
C1 O1 C2 C7 177.61(19) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C3 C2 C7 O2 178.77(18) . . . . ?
C3 C2 C7 C6 -1.4(3) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C5 C6 C7 3.2(3) . . . . ?
C4 C5 C6 C8 -173.26(19) . . . . ?
C5 C6 C7 O2 178.02(18) . . . . ?
C5 C6 C7 C2 -1.8(3) . . . . ?
C5 C6 C8 N1 172.06(18) . . . . ?
C7 C2 C3 C4 3.3(3) . . . . ?
C7 C6 C8 N1 -4.3(3) . . . . ?
C8 N1 C9 C10 -173.50(16) . . . . ?
C8 N1 C9 C11 14.0(3) . . . . ?
C8 C6 C7 O2 -5.8(3) . . . . ?
C8 C6 C7 C2 174.35(18) . . . . ?
C9 N1 C8 C6 -175.77(17) . . . . ?
C10 N3 C12 C13 67.2(3) . . . . ?
C10 N3 C12 C17 -113.0(2) . . . . ?
C10 C9 C11 N2 -3.2(2) . . . . ?
C10 C9 C11 C19 -179.81(19) . . . . ?
C11 N2 N3 C10 -6.9(2) . . . . ?
C11 N2 N3 C12 -170.59(16) . . . . ?
C11 C9 C10 O3 175.68(18) . . . . ?
C11 C9 C10 N3 -1.1(2) . . . . ?
C12 N3 C10 O3 -9.7(3) . . . . ?
C12 N3 C10 C9 167.16(17) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C13 C12 C17 C16 -1.0(3) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C12 0.4(4) . . . . ?
C17 C12 C13 C14 1.2(3) . . . . ?
C18 N2 N3 C10 -147.73(16) . . . . ?
C18 N2 N3 C12 48.6(2) . . . . ?
C18 N2 C11 C9 143.30(18) . . . . ?
C18 N2 C11 C19 -39.6(3) . . . . ?
C20 O4 C21 C22 4.7(3) . . . . ?
C20 O4 C21 C26 -175.32(18) . . . . ?
C21 C22 C23 C24 -1.0(4) . . . . ?
C22 C21 C26 O5 178.55(19) . . . . ?
C22 C21 C26 C25 -1.6(3) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
C23 C24 C25 C26 1.9(3) . . . . ?
C23 C24 C25 C27 -174.84(19) . . . . ?
C24 C25 C26 O5 179.30(18) . . . . ?
C24 C25 C26 C21 -0.5(3) . . . . ?
C24 C25 C27 N4 172.68(18) . . . . ?
C26 C21 C22 C23 2.4(3) . . . . ?
C26 C25 C27 N4 -3.9(3) . . . . ?
C27 N4 C28 C29 15.5(3) . . . . ?
C27 N4 C28 C30 -171.73(17) . . . . ?
C27 C25 C26 O5 -4.2(3) . . . . ?
C27 C25 C26 C21 175.95(17) . . . . ?
C28 N4 C27 C25 -175.91(17) . . . . ?
C29 N5 N6 C30 -7.0(2) . . . . ?
C29 N5 N6 C31 -169.04(17) . . . . ?
C29 C28 C30 O6 174.20(17) . . . . ?
C29 C28 C30 N6 -2.5(2) . . . . ?
C30 N6 C31 C32 -118.7(2) . . . . ?
C30 N6 C31 C36 59.6(3) . . . . ?
C30 C28 C29 N5 -1.8(2) . . . . ?
C30 C28 C29 C38 -179.3(2) . . . . ?
C31 N6 C30 O6 -10.1(3) . . . . ?
C31 N6 C30 C28 166.63(18) . . . . ?
C31 C32 C33 C34 -1.3(3) . . . . ?
C32 C31 C36 C35 1.2(3) . . . . ?
C32 C33 C34 C35 1.0(4) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C34 C35 C36 C31 -1.6(4) . . . . ?
C36 C31 C32 C33 0.2(3) . . . . ?
C37 N5 N6 C30 -154.30(17) . . . . ?
C37 N5 N6 C31 43.6(2) . . . . ?
C37 N5 C29 C28 149.79(18) . . . . ?
C37 N5 C29 C38 -32.4(3) . . . . ?

####################################################################### 
# 
# 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_el201c
_database_code_depnum_ccdc_archive 'CCDC 1400126'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_date             2014-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H36 Cu N6 O6, C2 H3 N'
_chemical_formula_sum            'C40 H39 Cu N7 O6'
_chemical_formula_weight         777.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         CuC38H38N14O20
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'
Cu Cu 0.3201 1.2651 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.5901(9)
_cell_length_b                   12.6454(10)
_cell_length_c                   14.7745(12)
_cell_angle_alpha                72.448(7)
_cell_angle_beta                 82.861(7)
_cell_angle_gamma                88.524(7)
_cell_volume                     1871.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5405
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.0070
_cell_measurement_theta_min      2.8640
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16550
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         2.56
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.6027
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0521303000
_diffrn_orient_matrix_UB_12      -0.0154332000
_diffrn_orient_matrix_UB_13      0.0269069000
_diffrn_orient_matrix_UB_21      -0.0416363000
_diffrn_orient_matrix_UB_22      -0.0320786000
_diffrn_orient_matrix_UB_23      0.0395898000
_diffrn_orient_matrix_UB_31      0.0102881000
_diffrn_orient_matrix_UB_32      -0.0468455000
_diffrn_orient_matrix_UB_33      -0.0168075000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7168
_reflns_number_total             8586
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0329P)²+0.4967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C22(H22), C23(H23), C24(H24), C27(H27), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Cu1 Cu 0.03784(2) 0.307637(17) 0.287808(15) 0.01958(7) Uani 1 1 d . . .
O1 O 0.06428(15) -0.05904(10) 0.34070(9) 0.0315(3) Uani 1 1 d . . .
O2 O 0.04941(13) 0.15595(10) 0.29267(9) 0.0243(3) Uani 1 1 d . . .
O3 O 0.33460(13) 0.50103(11) 0.02522(10) 0.0286(3) Uani 1 1 d . . .
O4 O -0.33465(16) 0.23391(13) 0.47879(12) 0.0459(4) Uani 1 1 d . . .
O5 O -0.10963(14) 0.28412(10) 0.37933(9) 0.0284(3) Uani 1 1 d . . .
O6 O 0.20602(13) 0.67036(10) 0.24790(10) 0.0271(3) Uani 1 1 d . . .
N1 N 0.11086(15) 0.36148(11) 0.15271(10) 0.0186(3) Uani 1 1 d . . .
N2 N 0.06121(16) 0.65402(12) 0.04561(11) 0.0226(3) Uani 1 1 d . . .
N3 N 0.19258(16) 0.64584(12) 0.01846(11) 0.0232(3) Uani 1 1 d . . .
N4 N 0.10001(15) 0.43160(12) 0.32376(10) 0.0189(3) Uani 1 1 d . . .
N5 N 0.43968(16) 0.47044(12) 0.25770(11) 0.0232(3) Uani 1 1 d . . .
N6 N 0.39843(16) 0.58123(12) 0.23082(11) 0.0228(3) Uani 1 1 d . . .
N7 N 0.2415(3) 0.1641(3) 0.5641(2) 0.0849(10) Uani 1 1 d . . .
C1 C 0.0766(3) -0.17696(16) 0.37061(16) 0.0417(6) Uani 1 1 d . . .
H1A H 0.0323 -0.2086 0.3302 0.063 Uiso 1 1 calc R . .
H1B H 0.0392 -0.2072 0.4374 0.063 Uiso 1 1 calc R . .
H1C H 0.1669 -0.1960 0.3647 0.063 Uiso 1 1 calc R . .
C2 C 0.12169(19) -0.00320(15) 0.25196(13) 0.0236(4) Uani 1 1 d . . .
C3 C 0.1848(2) -0.05106(16) 0.18804(14) 0.0292(4) Uani 1 1 d . . .
H3 H 0.1905 -0.1296 0.2048 0.035 Uiso 1 1 calc R . .
C4 C 0.2415(2) 0.01405(16) 0.09800(14) 0.0305(5) Uani 1 1 d . . .
H4 H 0.2835 -0.0204 0.0539 0.037 Uiso 1 1 calc R . .
C5 C 0.2361(2) 0.12676(16) 0.07414(13) 0.0261(4) Uani 1 1 d . . .
H5 H 0.2756 0.1706 0.0136 0.031 Uiso 1 1 calc R . .
C6 C 0.17206(18) 0.17933(14) 0.13890(13) 0.0210(4) Uani 1 1 d . . .
C7 C 0.11181(18) 0.11526(14) 0.22968(12) 0.0198(4) Uani 1 1 d . . .
C8 C 0.16779(18) 0.29723(15) 0.10668(12) 0.0207(4) Uani 1 1 d . . .
H8 H 0.2111 0.3328 0.0450 0.025 Uiso 1 1 calc R . .
C9 C 0.11696(18) 0.47681(14) 0.10500(12) 0.0187(4) Uani 1 1 d . . .
C10 C 0.02087(18) 0.55018(14) 0.10427(12) 0.0199(4) Uani 1 1 d . . .
C11 C 0.22978(19) 0.53543(15) 0.04787(12) 0.0214(4) Uani 1 1 d . . .
C12 C -0.11155(19) 0.53108(16) 0.15350(14) 0.0272(4) Uani 1 1 d . . .
H12A H -0.1226 0.5673 0.2039 0.041 Uiso 1 1 calc R . .
H12B H -0.1277 0.4512 0.1819 0.041 Uiso 1 1 calc R . .
H12C H -0.1716 0.5621 0.1071 0.041 Uiso 1 1 calc R . .
C13 C 0.0236(2) 0.75334(16) 0.07392(15) 0.0308(5) Uani 1 1 d . . .
H13A H 0.0628 0.7522 0.1309 0.046 Uiso 1 1 calc R . .
H13B H -0.0692 0.7541 0.0882 0.046 Uiso 1 1 calc R . .
H13C H 0.0522 0.8199 0.0215 0.046 Uiso 1 1 calc R . .
C14 C 0.2543(2) 0.72810(14) -0.06294(13) 0.0231(4) Uani 1 1 d . . .
C15 C 0.1875(2) 0.78049(17) -0.13865(15) 0.0335(5) Uani 1 1 d . . .
H15 H 0.1005 0.7624 -0.1366 0.040 Uiso 1 1 calc R . .
C16 C 0.2489(3) 0.85943(19) -0.21728(16) 0.0448(6) Uani 1 1 d . . .
H16 H 0.2035 0.8960 -0.2693 0.054 Uiso 1 1 calc R . .
C17 C 0.3752(2) 0.88530(18) -0.22065(16) 0.0413(6) Uani 1 1 d . . .
H17 H 0.4165 0.9396 -0.2750 0.050 Uiso 1 1 calc R . .
C18 C 0.4421(2) 0.83259(17) -0.14524(16) 0.0342(5) Uani 1 1 d . . .
H18 H 0.5293 0.8505 -0.1478 0.041 Uiso 1 1 calc R . .
C19 C 0.3813(2) 0.75320(16) -0.06557(14) 0.0279(4) Uani 1 1 d . . .
H19 H 0.4266 0.7166 -0.0135 0.033 Uiso 1 1 calc R . .
C20 C -0.4477(3) 0.1996(2) 0.5436(2) 0.0697(9) Uani 1 1 d . . .
H20A H -0.5171 0.2497 0.5214 0.105 Uiso 1 1 calc R . .
H20B H -0.4331 0.2015 0.6073 0.105 Uiso 1 1 calc R . .
H20C H -0.4707 0.1238 0.5468 0.105 Uiso 1 1 calc R . .
C21 C -0.2863(2) 0.33618(16) 0.46931(14) 0.0288(4) Uani 1 1 d . . .
C22 C -0.3485(2) 0.41290(18) 0.50720(14) 0.0317(5) Uani 1 1 d . . .
H22 H -0.4312 0.3963 0.5416 0.038 Uiso 1 1 calc R . .
C23 C -0.2908(2) 0.51543(18) 0.49537(14) 0.0309(5) Uani 1 1 d . . .
H23 H -0.3348 0.5686 0.5208 0.037 Uiso 1 1 calc R . .
C24 C -0.1715(2) 0.53888(16) 0.44750(13) 0.0256(4) Uani 1 1 d . . .
H24 H -0.1329 0.6084 0.4404 0.031 Uiso 1 1 calc R . .
C25 C -0.10380(19) 0.46162(15) 0.40798(12) 0.0213(4) Uani 1 1 d . . .
C26 C -0.16241(19) 0.35888(15) 0.41563(12) 0.0228(4) Uani 1 1 d . . .
C27 C 0.02481(19) 0.48884(14) 0.36719(12) 0.0206(4) Uani 1 1 d . . .
H27 H 0.0590 0.5553 0.3722 0.025 Uiso 1 1 calc R . .
C28 C 0.22688(18) 0.46975(14) 0.29060(12) 0.0190(4) Uani 1 1 d . . .
C29 C 0.33154(19) 0.40545(15) 0.28777(12) 0.0209(4) Uani 1 1 d . . .
C30 C 0.26764(19) 0.58493(15) 0.25522(13) 0.0212(4) Uani 1 1 d . . .
C31 C 0.3414(2) 0.28257(15) 0.31289(15) 0.0311(5) Uani 1 1 d . . .
H31A H 0.3518 0.2605 0.2543 0.047 Uiso 1 1 calc R . .
H31B H 0.2639 0.2481 0.3533 0.047 Uiso 1 1 calc R . .
H31C H 0.4151 0.2582 0.3477 0.047 Uiso 1 1 calc R . .
C32 C 0.5411(2) 0.44441(17) 0.18977(16) 0.0322(5) Uani 1 1 d . . .
H32A H 0.5065 0.4468 0.1307 0.048 Uiso 1 1 calc R . .
H32B H 0.5737 0.3701 0.2184 0.048 Uiso 1 1 calc R . .
H32C H 0.6105 0.4990 0.1752 0.048 Uiso 1 1 calc R . .
C33 C 0.5938(2) 0.64826(16) 0.26893(14) 0.0283(4) Uani 1 1 d . . .
H33 H 0.6093 0.5761 0.3092 0.034 Uiso 1 1 calc R . .
C34 C 0.6779(2) 0.73510(18) 0.25740(15) 0.0338(5) Uani 1 1 d . . .
H34 H 0.7519 0.7219 0.2893 0.041 Uiso 1 1 calc R . .
C35 C 0.6549(2) 0.84020(18) 0.20024(16) 0.0377(5) Uani 1 1 d . . .
H35 H 0.7129 0.8991 0.1927 0.045 Uiso 1 1 calc R . .
C36 C 0.5473(2) 0.85978(17) 0.15380(15) 0.0341(5) Uani 1 1 d . . .
H36 H 0.5309 0.9326 0.1153 0.041 Uiso 1 1 calc R . .
C37 C 0.4626(2) 0.77373(16) 0.16285(14) 0.0277(4) Uani 1 1 d . . .
H37 H 0.3894 0.7870 0.1299 0.033 Uiso 1 1 calc R . .
C38 C 0.48681(19) 0.66810(15) 0.22085(13) 0.0223(4) Uani 1 1 d . . .
C39 C 0.2118(3) 0.0880(2) 0.54697(17) 0.0456(6) Uani 1 1 d . . .
C40 C 0.1710(3) -0.0074(2) 0.52375(18) 0.0488(6) Uani 1 1 d . . .
H40A H 0.1471 0.0159 0.4587 0.073 Uiso 1 1 calc R . .
H40B H 0.0975 -0.0425 0.5691 0.073 Uiso 1 1 calc R . .
H40C H 0.2407 -0.0605 0.5277 0.073 Uiso 1 1 calc R . .


_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
Cu1 O2 1.8991(12) . ?
Cu1 O5 1.9006(14) . ?
Cu1 N1 1.9671(15) . ?
Cu1 N4 1.9533(14) . ?
O1 C1 1.429(2) . ?
O1 C2 1.361(2) . ?
O2 C7 1.298(2) . ?
O3 C11 1.226(2) . ?
O4 C20 1.425(3) . ?
O4 C21 1.364(2) . ?
O5 C26 1.303(2) . ?
O6 C30 1.231(2) . ?
N1 C8 1.301(2) . ?
N1 C9 1.415(2) . ?
N2 N3 1.409(2) . ?
N2 C10 1.381(2) . ?
N2 C13 1.470(2) . ?
N3 C11 1.393(2) . ?
N3 C14 1.429(2) . ?
N4 C27 1.301(2) . ?
N4 C28 1.416(2) . ?
N5 N6 1.410(2) . ?
N5 C29 1.373(2) . ?
N5 C32 1.477(3) . ?
N6 C30 1.390(2) . ?
N6 C38 1.423(2) . ?
N7 C39 1.128(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.368(3) . ?
C2 C7 1.437(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.420(3) . ?
C6 C7 1.422(3) . ?
C6 C8 1.423(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.358(3) . ?
C9 C11 1.452(3) . ?
C10 C12 1.487(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.384(3) . ?
C14 C19 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.376(3) . ?
C21 C26 1.434(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.361(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.419(3) . ?
C25 C26 1.422(3) . ?
C25 C27 1.425(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.362(3) . ?
C28 C30 1.449(2) . ?
C29 C31 1.489(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C33 C38 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(3) . ?
C39 C40 1.439(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O5 93.65(6) . . ?
O2 Cu1 N1 93.76(6) . . ?
O2 Cu1 N4 148.86(6) . . ?
O5 Cu1 N1 147.94(7) . . ?
O5 Cu1 N4 93.78(6) . . ?
N4 Cu1 N1 95.79(6) . . ?
C2 O1 C1 116.83(16) . . ?
C7 O2 Cu1 127.05(11) . . ?
C21 O4 C20 116.96(18) . . ?
C26 O5 Cu1 125.06(12) . . ?
C8 N1 Cu1 123.15(12) . . ?
C8 N1 C9 116.81(15) . . ?
C9 N1 Cu1 119.58(11) . . ?
N3 N2 C13 115.09(14) . . ?
C10 N2 N3 106.38(14) . . ?
C10 N2 C13 120.14(16) . . ?
N2 N3 C14 119.48(15) . . ?
C11 N3 N2 110.20(14) . . ?
C11 N3 C14 123.93(16) . . ?
C27 N4 Cu1 122.10(13) . . ?
C27 N4 C28 118.46(15) . . ?
C28 N4 Cu1 118.91(11) . . ?
N6 N5 C32 114.77(15) . . ?
C29 N5 N6 106.23(15) . . ?
C29 N5 C32 119.91(15) . . ?
N5 N6 C38 119.17(16) . . ?
C30 N6 N5 110.07(14) . . ?
C30 N6 C38 125.58(15) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.36(17) . . ?
O1 C2 C7 113.40(16) . . ?
C3 C2 C7 121.23(17) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.04(18) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.85(18) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.65(18) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 120.57(16) . . ?
C5 C6 C8 116.73(16) . . ?
C7 C6 C8 122.66(16) . . ?
O2 C7 C2 118.51(16) . . ?
O2 C7 C6 124.86(16) . . ?
C6 C7 C2 116.63(16) . . ?
N1 C8 C6 126.90(17) . . ?
N1 C8 H8 116.5 . . ?
C6 C8 H8 116.5 . . ?
N1 C9 C11 124.37(17) . . ?
C10 C9 N1 126.59(17) . . ?
C10 C9 C11 109.04(16) . . ?
N2 C10 C12 120.92(16) . . ?
C9 C10 N2 109.65(17) . . ?
C9 C10 C12 129.40(17) . . ?
O3 C11 N3 125.09(17) . . ?
O3 C11 C9 130.83(17) . . ?
N3 C11 C9 104.04(16) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N3 119.98(18) . . ?
C19 C14 N3 119.27(17) . . ?
C19 C14 C15 120.75(18) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 119.40(19) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 C22 124.16(19) . . ?
O4 C21 C26 114.36(17) . . ?
C22 C21 C26 121.48(18) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.01(18) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.31(18) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 119.73(18) . . ?
C24 C25 C27 117.34(16) . . ?
C26 C25 C27 122.81(17) . . ?
O5 C26 C21 118.68(17) . . ?
O5 C26 C25 124.31(17) . . ?
C25 C26 C21 116.98(17) . . ?
N4 C27 C25 126.40(16) . . ?
N4 C27 H27 116.8 . . ?
C25 C27 H27 116.8 . . ?
N4 C28 C30 125.45(16) . . ?
C29 C28 N4 126.35(16) . . ?
C29 C28 C30 108.19(17) . . ?
N5 C29 C31 119.87(17) . . ?
C28 C29 N5 110.36(16) . . ?
C28 C29 C31 129.76(18) . . ?
O6 C30 N6 124.99(17) . . ?
O6 C30 C28 130.36(19) . . ?
N6 C30 C28 104.65(16) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33 120.4 . . ?
C34 C33 C38 119.21(19) . . ?
C38 C33 H33 120.4 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.89(19) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.9(2) . . ?
C38 C37 H37 120.6 . . ?
C33 C38 N6 120.88(17) . . ?
C33 C38 C37 120.74(17) . . ?
C37 C38 N6 118.38(17) . . ?
N7 C39 C40 178.4(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2 C7 C2 172.45(13) . . . . ?
Cu1 O2 C7 C6 -7.6(3) . . . . ?
Cu1 O5 C26 C21 168.01(13) . . . . ?
Cu1 O5 C26 C25 -13.8(3) . . . . ?
Cu1 N1 C8 C6 9.4(3) . . . . ?
Cu1 N1 C9 C10 -48.8(2) . . . . ?
Cu1 N1 C9 C11 131.44(15) . . . . ?
Cu1 N4 C27 C25 10.7(2) . . . . ?
Cu1 N4 C28 C29 -42.7(2) . . . . ?
Cu1 N4 C28 C30 138.48(14) . . . . ?
O1 C2 C3 C4 -179.77(19) . . . . ?
O1 C2 C7 O2 -1.4(3) . . . . ?
O1 C2 C7 C6 178.64(16) . . . . ?
O2 Cu1 O5 C26 173.63(15) . . . . ?
O2 Cu1 N1 C8 -13.06(15) . . . . ?
O2 Cu1 N1 C9 175.00(13) . . . . ?
O2 Cu1 N4 C27 -125.41(15) . . . . ?
O2 Cu1 N4 C28 63.11(17) . . . . ?
O4 C21 C22 C23 178.89(19) . . . . ?
O4 C21 C26 O5 1.9(3) . . . . ?
O4 C21 C26 C25 -176.45(17) . . . . ?
O5 Cu1 O2 C7 161.31(15) . . . . ?
O5 Cu1 N1 C8 -116.06(16) . . . . ?
O5 Cu1 N1 C9 72.01(17) . . . . ?
O5 Cu1 N4 C27 -21.94(14) . . . . ?
O5 Cu1 N4 C28 166.57(12) . . . . ?
N1 Cu1 O2 C7 12.53(16) . . . . ?
N1 Cu1 O5 C26 -83.34(18) . . . . ?
N1 Cu1 N4 C27 127.42(14) . . . . ?
N1 Cu1 N4 C28 -44.07(13) . . . . ?
N1 C9 C10 N2 -176.68(15) . . . . ?
N1 C9 C10 C12 1.7(3) . . . . ?
N1 C9 C11 O3 4.2(3) . . . . ?
N1 C9 C11 N3 -178.01(15) . . . . ?
N2 N3 C11 O3 171.27(17) . . . . ?
N2 N3 C11 C9 -6.64(18) . . . . ?
N2 N3 C14 C15 -31.0(3) . . . . ?
N2 N3 C14 C19 150.00(17) . . . . ?
N3 N2 C10 C9 -7.10(19) . . . . ?
N3 N2 C10 C12 174.38(15) . . . . ?
N3 C14 C15 C16 -179.5(2) . . . . ?
N3 C14 C19 C18 179.38(17) . . . . ?
N4 Cu1 O2 C7 -95.19(17) . . . . ?
N4 Cu1 O5 C26 23.88(16) . . . . ?
N4 Cu1 N1 C8 137.27(15) . . . . ?
N4 Cu1 N1 C9 -34.67(14) . . . . ?
N4 C28 C29 N5 -175.76(15) . . . . ?
N4 C28 C29 C31 3.3(3) . . . . ?
N4 C28 C30 O6 1.4(3) . . . . ?
N4 C28 C30 N6 -179.65(15) . . . . ?
N5 N6 C30 O6 173.71(16) . . . . ?
N5 N6 C30 C28 -5.32(18) . . . . ?
N5 N6 C38 C33 -24.1(2) . . . . ?
N5 N6 C38 C37 156.76(17) . . . . ?
N6 N5 C29 C28 -6.44(19) . . . . ?
N6 N5 C29 C31 174.38(16) . . . . ?
C1 O1 C2 C3 3.1(3) . . . . ?
C1 O1 C2 C7 -176.24(18) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C2 C7 O2 179.18(18) . . . . ?
C3 C2 C7 C6 -0.7(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C4 C5 C6 C8 -178.03(18) . . . . ?
C5 C6 C7 O2 -178.80(17) . . . . ?
C5 C6 C7 C2 1.1(3) . . . . ?
C5 C6 C8 N1 177.53(18) . . . . ?
C7 C2 C3 C4 -0.5(3) . . . . ?
C7 C6 C8 N1 -0.2(3) . . . . ?
C8 N1 C9 C10 138.74(19) . . . . ?
C8 N1 C9 C11 -41.0(2) . . . . ?
C8 C6 C7 O2 -1.2(3) . . . . ?
C8 C6 C7 C2 178.72(17) . . . . ?
C9 N1 C8 C6 -178.44(17) . . . . ?
C10 N2 N3 C11 8.65(18) . . . . ?
C10 N2 N3 C14 161.69(15) . . . . ?
C10 C9 C11 O3 -175.53(19) . . . . ?
C10 C9 C11 N3 2.21(19) . . . . ?
C11 N3 C14 C15 118.2(2) . . . . ?
C11 N3 C14 C19 -60.9(2) . . . . ?
C11 C9 C10 N2 3.1(2) . . . . ?
C11 C9 C10 C12 -178.55(17) . . . . ?
C13 N2 N3 C11 144.33(15) . . . . ?
C13 N2 N3 C14 -62.6(2) . . . . ?
C13 N2 C10 C9 -140.07(17) . . . . ?
C13 N2 C10 C12 41.4(2) . . . . ?
C14 N3 C11 O3 19.7(3) . . . . ?
C14 N3 C11 C9 -158.23(16) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C14 C19 C18 0.3(3) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C14 0.0(3) . . . . ?
C19 C14 C15 C16 -0.5(3) . . . . ?
C20 O4 C21 C22 -9.6(3) . . . . ?
C20 O4 C21 C26 170.4(2) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C22 C21 C26 O5 -178.19(18) . . . . ?
C22 C21 C26 C25 3.5(3) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C26 2.0(3) . . . . ?
C23 C24 C25 C27 -174.12(17) . . . . ?
C24 C25 C26 O5 177.89(17) . . . . ?
C24 C25 C26 C21 -3.9(3) . . . . ?
C24 C25 C27 N4 -176.52(17) . . . . ?
C26 C21 C22 C23 -1.1(3) . . . . ?
C26 C25 C27 N4 7.5(3) . . . . ?
C27 N4 C28 C29 145.52(18) . . . . ?
C27 N4 C28 C30 -33.3(2) . . . . ?
C27 C25 C26 O5 -6.2(3) . . . . ?
C27 C25 C26 C21 171.98(17) . . . . ?
C28 N4 C27 C25 -177.80(16) . . . . ?
C29 N5 N6 C30 7.35(18) . . . . ?
C29 N5 N6 C38 163.33(15) . . . . ?
C29 C28 C30 O6 -177.63(19) . . . . ?
C29 C28 C30 N6 1.33(19) . . . . ?
C30 N6 C38 C33 127.8(2) . . . . ?
C30 N6 C38 C37 -51.3(3) . . . . ?
C30 C28 C29 N5 3.2(2) . . . . ?
C30 C28 C29 C31 -177.68(18) . . . . ?
C32 N5 N6 C30 142.28(16) . . . . ?
C32 N5 N6 C38 -61.7(2) . . . . ?
C32 N5 C29 C28 -138.58(18) . . . . ?
C32 N5 C29 C31 42.2(2) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C33 C38 N6 180.00(17) . . . . ?
C34 C33 C38 C37 -0.9(3) . . . . ?
C34 C35 C36 C37 -1.1(3) . . . . ?
C35 C36 C37 C38 1.2(3) . . . . ?
C36 C37 C38 N6 178.95(17) . . . . ?
C36 C37 C38 C33 -0.2(3) . . . . ?
C38 N6 C30 O6 19.6(3) . . . . ?
C38 N6 C30 C28 -159.41(16) . . . . ?
C38 C33 C34 C35 1.0(3) . . . . ?
####################################################################### 
# 
# 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_2014ncs0285
_database_code_depnum_ccdc_archive 'CCDC 1400127'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_date             2014-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C78 H78 Co4 N12 O14, 2(Cl O4)'
_chemical_formula_sum            'C78 H78 Cl2 Co4 N12 O22'
_chemical_formula_weight         1842.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

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

_cell_length_a                   23.5066(6)
_cell_length_b                   12.3910(3)
_cell_length_c                   29.062(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.306(8)
_cell_angle_gamma                90
_cell_volume                     7988.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            90215
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.081
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  2014ncs0285_info
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12528
_reflns_number_total             18111
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.790
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         18111
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1221P)²+6.6064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2090
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C68, C69, C70, C71, C72, C73
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uiso(C30) = Uiso(C31) = Uiso(C32) = Uiso(C33) = Uiso(C34) = Uiso(C35) =
Uiso(C79) = Uiso(C80) = Uiso(C81) = Uiso(C82) = Uiso(C83) = Uiso(C84)
Uanis(C68) = Uanis(C69) = Uanis(C70) = Uanis(C71) = Uanis(C72) = Uanis(C73)
4. Others
 Fixed Sof: C35(0.5) H35(0.5) C34(0.5) H34(0.5) C33(0.5) H33(0.5) C32(0.5)
 H32(0.5) C31(0.5) H31(0.5) C30(0.5) C79(0.5) C84(0.5) H84(0.5) C83(0.5)
 H83(0.5) C82(0.5) H82(0.5) C81(0.5) H81(0.5) C80(0.5) H80(0.5) O21(0.5)
 O22(0.5) O23(0.5) O24(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C24(H24), C25(H25), C26(H26), C27(H27), C35(H35), C34(H34), C33(H33),
  C32(H32), C31(H31), C41(H41), C42(H42), C43(H43), C46(H46), C49(H49),
 C50(H50), C51(H51), C52(H52), C53(H53), C60(H60), C61(H61), C62(H62), C65(H65),
  C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C84(H84), C83(H83),
 C82(H82), C81(H81), C80(H80)
5.b Fitted hexagon refined as free rotating group:
 C35(C34,C33,C32,C31,C30), C68(C69,C70,C71,C72,C73), C79(C84,C83,C82,C81,C80)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C54(H54A,
 H54B,H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C74(H74A,H74B,H74C),
 C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.16110(2) 1.06640(4) 0.46906(2) 0.02946(14) Uani 1 1 d . . . . .
Co2 Co 0.29688(2) 1.06288(4) 0.51502(2) 0.02736(14) Uani 1 1 d . . . . .
Co3 Co 0.24572(3) 1.07445(4) 0.39811(2) 0.02993(14) Uani 1 1 d . . . . .
Co4 Co 0.24207(2) 0.86177(4) 0.44766(2) 0.02471(13) Uani 1 1 d . . . . .
O1 O 0.01685(15) 1.2266(3) 0.34821(12) 0.0452(8) Uani 1 1 d . . . . .
O2 O 0.08948(14) 1.1304(2) 0.42444(11) 0.0366(7) Uani 1 1 d . . . . .
O3 O 0.28259(14) 1.1634(3) 0.56790(12) 0.0379(7) Uani 1 1 d . . . . .
O4 O 0.11309(13) 0.9202(2) 0.48879(11) 0.0333(6) Uani 1 1 d . . . . .
O5 O 0.22491(12) 0.9565(2) 0.50548(10) 0.0266(6) Uani 1 1 d . . . . .
O6 O 0.38308(13) 1.1306(3) 0.53227(12) 0.0362(7) Uani 1 1 d . . . . .
O7 O 0.34942(17) 1.3942(3) 0.40192(14) 0.0513(9) Uani 1 1 d . . . . .
O8 O 0.28837(15) 1.2042(3) 0.39075(12) 0.0409(7) Uani 1 1 d . . . . .
O9 O 0.26267(13) 0.7886(2) 0.39155(10) 0.0315(6) Uani 1 1 d . . . . .
O10 O 0.14828(14) 1.1102(2) 0.33837(11) 0.0358(7) Uani 1 1 d . . . . .
O11 O 0.18176(12) 0.9708(2) 0.40713(10) 0.0285(6) Uani 1 1 d . . . . .
O12 O 0.29127(13) 0.7460(2) 0.49599(11) 0.0344(7) Uani 1 1 d . . . . .
O13 O 0.23182(13) 1.1470(2) 0.46071(11) 0.0316(6) Uani 1 1 d . . . . .
O14 O 0.30319(12) 0.9818(2) 0.45472(10) 0.0290(6) Uani 1 1 d . . . . .
N1 N 0.14783(15) 1.1410(3) 0.52953(13) 0.0303(7) Uani 1 1 d . . . . .
N2 N 0.27126(16) 1.1135(3) 0.64140(14) 0.0391(9) Uani 1 1 d . . . . .
N3 N 0.22435(17) 1.0752(3) 0.65691(13) 0.0368(8) Uani 1 1 d . . . . .
N4 N 0.34151(15) 0.9511(3) 0.57153(13) 0.0319(8) Uani 1 1 d . . . . .
N5 N 0.47884(16) 1.0833(3) 0.58345(15) 0.0415(9) Uani 1 1 d . . . . .
N6 N 0.50169(18) 1.0019(4) 0.61861(18) 0.0533(11) Uani 1 1 d . . . . .
N7 N 0.25948(16) 1.0023(3) 0.33687(13) 0.0312(7) Uani 1 1 d . . . . .
N8 N 0.18512(18) 0.7678(3) 0.26815(13) 0.0376(8) Uani 1 1 d . . . . .
N9 N 0.21223(17) 0.7246(3) 0.31478(13) 0.0339(8) Uani 1 1 d . . . . .
N10 N 0.17063(15) 0.7565(3) 0.43703(13) 0.0304(7) Uani 1 1 d . . . . .
N11 N 0.21381(19) 0.5203(3) 0.51449(16) 0.0428(9) Uani 1 1 d . . . . .
N12 N 0.26618(18) 0.5839(3) 0.52625(15) 0.0373(8) Uani 1 1 d . . . . .
C1 C -0.0221(3) 1.2772(5) 0.3062(2) 0.0543(13) Uani 1 1 d . . . . .
H1A H -0.0145 1.2490 0.2773 0.081 Uiso 1 1 calc GR . . . .
H1B H -0.0149 1.3553 0.3084 0.081 Uiso 1 1 calc GR . . . .
H1C H -0.0640 1.2627 0.3036 0.081 Uiso 1 1 calc GR . . . .
C2 C 0.01564(19) 1.2617(4) 0.39208(17) 0.0357(9) Uani 1 1 d . . . . .
C3 C 0.05708(18) 1.2078(3) 0.43305(16) 0.0306(9) Uani 1 1 d . . . . .
C4 C 0.05964(18) 1.2441(3) 0.48035(16) 0.0309(9) Uani 1 1 d . . . . .
C5 C 0.0211(2) 1.3280(4) 0.48521(17) 0.0353(9) Uani 1 1 d . . . . .
H5 H 0.0227 1.3506 0.5168 0.042 Uiso 1 1 calc R . . . .
C6 C -0.01819(19) 1.3769(4) 0.44519(18) 0.0366(10) Uani 1 1 d . . . . .
H6 H -0.0438 1.4330 0.4491 0.044 Uiso 1 1 calc R . . . .
C7 C -0.0208(2) 1.3440(4) 0.39822(18) 0.0368(10) Uani 1 1 d . . . . .
H7 H -0.0479 1.3787 0.3704 0.044 Uiso 1 1 calc R . . . .
C8 C 0.10316(19) 1.2069(3) 0.52467(16) 0.0319(9) Uani 1 1 d . . . . .
H8 H 0.0989 1.2334 0.5540 0.038 Uiso 1 1 calc R . . . .
C9 C 0.18581(19) 1.1223(3) 0.57803(16) 0.0321(9) Uani 1 1 d . . . . .
C10 C 0.24985(19) 1.1361(4) 0.59278(16) 0.0341(9) Uani 1 1 d . . . . .
C11 C 0.3329(2) 1.0990(5) 0.66994(18) 0.0470(12) Uani 1 1 d . . . . .
C12 C 0.3738(2) 1.1760(6) 0.6663(2) 0.0612(16) Uani 1 1 d . . . . .
H12 H 0.3609 1.2380 0.6463 0.073 Uiso 1 1 calc R . . . .
C13 C 0.4345(3) 1.1600(9) 0.6929(3) 0.085(3) Uani 1 1 d . . . . .
H13 H 0.4634 1.2117 0.6908 0.102 Uiso 1 1 calc R . . . .
C14 C 0.4532(3) 1.0715(9) 0.7218(3) 0.089(3) Uani 1 1 d . . . . .
H14 H 0.4949 1.0623 0.7396 0.107 Uiso 1 1 calc R . . . .
C15 C 0.4122(3) 0.9951(7) 0.7255(2) 0.083(3) Uani 1 1 d . . . . .
H15 H 0.4257 0.9342 0.7461 0.100 Uiso 1 1 calc R . . . .
C16 C 0.3513(2) 1.0069(5) 0.6992(2) 0.0567(15) Uani 1 1 d . . . . .
H16 H 0.3228 0.9540 0.7010 0.068 Uiso 1 1 calc R . . . .
C17 C 0.2262(2) 1.1077(5) 0.70611(17) 0.0464(12) Uani 1 1 d . . . . .
H17A H 0.2617 1.0759 0.7304 0.070 Uiso 1 1 calc GR . . . .
H17B H 0.1896 1.0823 0.7119 0.070 Uiso 1 1 calc GR . . . .
H17C H 0.2284 1.1865 0.7088 0.070 Uiso 1 1 calc GR . . . .
C18 C 0.17224(19) 1.0859(4) 0.61731(16) 0.0331(9) Uani 1 1 d . . . . .
C19 C 0.1132(2) 1.0522(4) 0.62140(18) 0.0396(10) Uani 1 1 d . . . . .
H19A H 0.1181 0.9838 0.6393 0.059 Uiso 1 1 calc GR . . . .
H19B H 0.0837 1.0428 0.5887 0.059 Uiso 1 1 calc GR . . . .
H19C H 0.0988 1.1077 0.6389 0.059 Uiso 1 1 calc GR . . . .
C20 C 0.0499(2) 0.8990(5) 0.4743(2) 0.0452(12) Uani 1 1 d . . . . .
H20A H 0.0352 0.9163 0.5013 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.0425 0.8225 0.4658 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.0288 0.9435 0.4460 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.15041(19) 0.8706(3) 0.52933(16) 0.0317(9) Uani 1 1 d . . . . .
C22 C 0.21185(18) 0.8958(3) 0.53879(14) 0.0280(8) Uani 1 1 d . . . . .
C23 C 0.25572(19) 0.8549(3) 0.58015(15) 0.0313(9) Uani 1 1 d . . . . .
C24 C 0.2364(2) 0.7840(4) 0.61053(16) 0.0382(10) Uani 1 1 d . . . . .
H24 H 0.2653 0.7550 0.6390 0.046 Uiso 1 1 calc R . . . .
C25 C 0.1769(2) 0.7568(4) 0.59934(17) 0.0411(11) Uani 1 1 d . . . . .
H25 H 0.1656 0.7064 0.6194 0.049 Uiso 1 1 calc R . . . .
C26 C 0.1327(2) 0.8013(4) 0.55932(17) 0.0368(10) Uani 1 1 d . . . . .
H26 H 0.0914 0.7844 0.5528 0.044 Uiso 1 1 calc R . . . .
C27 C 0.31952(19) 0.8823(4) 0.59387(16) 0.0337(9) Uani 1 1 d . . . . .
H27 H 0.3466 0.8466 0.6213 0.040 Uiso 1 1 calc R . . . .
C28 C 0.40280(18) 0.9784(4) 0.58610(16) 0.0339(9) Uani 1 1 d . . . . .
C29 C 0.41795(19) 1.0708(4) 0.56392(16) 0.0341(9) Uani 1 1 d . . . . .
C35_a C 0.5105(4) 1.2126(6) 0.5412(2) 0.0539(8) Uiso 0.5 1 d . . P A 1
H35_a H 0.4827 1.1835 0.5123 0.065 Uiso 0.5 1 calc R . P A 1
C34_a C 0.5453(4) 1.3017(6) 0.5388(2) 0.0539(8) Uiso 0.5 1 d G . P A 1
H34_a H 0.5413 1.3334 0.5081 0.065 Uiso 0.5 1 calc R . P A 1
C33_a C 0.5860(3) 1.3444(5) 0.5811(3) 0.0539(8) Uiso 0.5 1 d G . P A 1
H33_a H 0.6097 1.4053 0.5794 0.065 Uiso 0.5 1 calc R . P A 1
C32_a C 0.5918(3) 1.2980(6) 0.6260(2) 0.0539(8) Uiso 0.5 1 d G . P A 1
H32_a H 0.6196 1.3271 0.6550 0.065 Uiso 0.5 1 calc R . P A 1
C31_a C 0.5570(4) 1.2089(6) 0.6285(2) 0.0539(8) Uiso 0.5 1 d G . P A 1
H31_a H 0.5610 1.1772 0.6592 0.065 Uiso 0.5 1 calc R . P A 1
C30_a C 0.5164(4) 1.1662(6) 0.5861(3) 0.0539(8) Uiso 0.5 1 d G . P A 1
C36 C 0.5635(2) 0.9659(8) 0.6315(3) 0.083(2) Uani 1 1 d . . . . .
H36A H 0.5692 0.9282 0.6038 0.125 Uiso 1 1 calc GR . . . .
H36B H 0.5727 0.9168 0.6595 0.125 Uiso 1 1 calc GR . . . .
H36C H 0.5905 1.0284 0.6401 0.125 Uiso 1 1 calc GR . . . .
C37 C 0.4682(3) 0.8370(5) 0.6492(3) 0.0672(17) Uani 1 1 d . . . . .
H37A H 0.4907 0.7859 0.6360 0.101 Uiso 1 1 calc GR . . . .
H37B H 0.4302 0.8039 0.6488 0.101 Uiso 1 1 calc GR . . . .
H37C H 0.4923 0.8557 0.6827 0.101 Uiso 1 1 calc GR . . . .
C38 C 0.4553(2) 0.9362(4) 0.6188(2) 0.0454(12) Uani 1 1 d . . . . .
C39 C 0.3918(4) 1.3586(6) 0.4468(3) 0.077(2) Uani 1 1 d . . . . .
H39A H 0.4327 1.3653 0.4453 0.115 Uiso 1 1 calc GR . . . .
H39B H 0.3837 1.2830 0.4524 0.115 Uiso 1 1 calc GR . . . .
H39C H 0.3881 1.4031 0.4735 0.115 Uiso 1 1 calc GR . . . .
C40 C 0.3463(2) 1.3265(4) 0.36327(19) 0.0411(11) Uani 1 1 d . . . . .
C41 C 0.3744(2) 1.3562(4) 0.3303(2) 0.0492(13) Uani 1 1 d . . . . .
H41 H 0.3962 1.4221 0.3348 0.059 Uiso 1 1 calc R . . . .
C42 C 0.3709(2) 1.2902(5) 0.2906(2) 0.0501(13) Uani 1 1 d . . . . .
H42 H 0.3896 1.3119 0.2676 0.060 Uiso 1 1 calc R . . . .
C43 C 0.3405(2) 1.1937(4) 0.28466(18) 0.0429(11) Uani 1 1 d . . . . .
H43 H 0.3384 1.1490 0.2576 0.052 Uiso 1 1 calc R . . . .
C44 C 0.31214(19) 1.1599(4) 0.31859(17) 0.0362(10) Uani 1 1 d . . . . .
C45 C 0.3136(2) 1.2270(4) 0.35845(17) 0.0366(10) Uani 1 1 d . . . . .
C46 C 0.28674(19) 1.0542(4) 0.31107(17) 0.0343(9) Uani 1 1 d . . . . .
H46 H 0.2901 1.0165 0.2836 0.041 Uiso 1 1 calc R . . . .
C47 C 0.24021(18) 0.8053(3) 0.34710(15) 0.0299(8) Uani 1 1 d . . . . .
C48 C 0.1881(2) 0.6273(3) 0.32704(16) 0.0342(9) Uani 1 1 d . . . . .
C49 C 0.2272(2) 0.5492(4) 0.3536(2) 0.0438(11) Uani 1 1 d . . . . .
H49 H 0.2696 0.5591 0.3625 0.053 Uiso 1 1 calc R . . . .
C50 C 0.2038(3) 0.4556(4) 0.3671(2) 0.0506(13) Uani 1 1 d . . . . .
H50 H 0.2300 0.4012 0.3855 0.061 Uiso 1 1 calc R . . . .
C51 C 0.1416(3) 0.4424(4) 0.3535(2) 0.0518(13) Uani 1 1 d . . . . .
H51 H 0.1255 0.3791 0.3629 0.062 Uiso 1 1 calc R . . . .
C52 C 0.1028(2) 0.5208(4) 0.32628(19) 0.0463(12) Uani 1 1 d . . . . .
H52 H 0.0604 0.5112 0.3168 0.056 Uiso 1 1 calc R . . . .
C53 C 0.1266(2) 0.6132(4) 0.31313(17) 0.0381(10) Uani 1 1 d . . . . .
H53 H 0.1004 0.6672 0.2944 0.046 Uiso 1 1 calc R . . . .
C54 C 0.1864(3) 0.6987(4) 0.22768(18) 0.0481(12) Uani 1 1 d . . . . .
H54A H 0.2282 0.6886 0.2289 0.072 Uiso 1 1 calc GR . . . .
H54B H 0.1632 0.7327 0.1967 0.072 Uiso 1 1 calc GR . . . .
H54C H 0.1687 0.6284 0.2304 0.072 Uiso 1 1 calc GR . . . .
C55 C 0.2026(2) 0.8754(4) 0.27054(16) 0.0349(9) Uani 1 1 d . . . . .
C56 C 0.1828(2) 0.9416(4) 0.22563(18) 0.0470(12) Uani 1 1 d . . . . .
H56A H 0.2088 0.9266 0.2060 0.071 Uiso 1 1 calc GR . . . .
H56B H 0.1856 1.0182 0.2344 0.071 Uiso 1 1 calc GR . . . .
H56C H 0.1410 0.9237 0.2067 0.071 Uiso 1 1 calc GR . . . .
C57 C 0.23512(19) 0.9009(4) 0.31800(16) 0.0316(9) Uani 1 1 d . . . . .
C58 C 0.1355(2) 1.1842(4) 0.2986(2) 0.0476(12) Uani 1 1 d . . . . .
H58A H 0.1300 1.1443 0.2683 0.071 Uiso 1 1 calc GR . . . .
H58B H 0.1692 1.2347 0.3043 0.071 Uiso 1 1 calc GR . . . .
H58C H 0.0987 1.2243 0.2959 0.071 Uiso 1 1 calc GR . . . .
C59 C 0.10980(19) 1.0241(4) 0.33353(16) 0.0335(9) Uani 1 1 d . . . . .
C60 C 0.0559(2) 1.0091(4) 0.29673(16) 0.0388(10) Uani 1 1 d . . . . .
H60 H 0.0425 1.0602 0.2710 0.047 Uiso 1 1 calc R . . . .
C61 C 0.0211(2) 0.9188(4) 0.29740(19) 0.0448(11) Uani 1 1 d . . . . .
H61 H -0.0173 0.9108 0.2731 0.054 Uiso 1 1 calc R . . . .
C62 C 0.0415(2) 0.8410(4) 0.33269(18) 0.0406(11) Uani 1 1 d . . . . .
H62 H 0.0174 0.7791 0.3321 0.049 Uiso 1 1 calc R . . . .
C63 C 0.09795(19) 0.8522(4) 0.36978(16) 0.0334(9) Uani 1 1 d . . . . .
C64 C 0.13091(18) 0.9467(3) 0.37103(15) 0.0292(8) Uani 1 1 d . . . . .
C65 C 0.11789(19) 0.7633(4) 0.40408(17) 0.0342(9) Uani 1 1 d . . . . .
H65 H 0.0902 0.7062 0.4021 0.041 Uiso 1 1 calc R . . . .
C66 C 0.19173(19) 0.6688(3) 0.46874(16) 0.0320(9) Uani 1 1 d . . . . .
C67 C 0.2541(2) 0.6746(3) 0.49736(16) 0.0317(9) Uani 1 1 d . . . . .
C68 C 0.3232(2) 0.5395(4) 0.5529(2) 0.1077(14) Uani 1 1 d . U . . .
C69 C 0.3381(2) 0.4348(4) 0.5439(2) 0.1077(14) Uani 1 1 d G U . . .
H69 H 0.3100 0.3924 0.5196 0.129 Uiso 1 1 calc R . . . .
C70 C 0.3939(2) 0.3920(3) 0.5707(2) 0.1077(14) Uani 1 1 d G U . . .
H70 H 0.4040 0.3205 0.5645 0.129 Uiso 1 1 calc R . . . .
C71 C 0.4349(2) 0.4540(4) 0.6063(2) 0.1077(14) Uani 1 1 d G U . . .
H71 H 0.4731 0.4248 0.6246 0.129 Uiso 1 1 calc R . . . .
C72 C 0.4201(2) 0.5587(4) 0.6152(2) 0.1077(14) Uani 1 1 d G U . . .
H72 H 0.4481 0.6011 0.6396 0.129 Uiso 1 1 calc R . . . .
C73 C 0.3642(2) 0.6014(3) 0.5885(2) 0.1077(14) Uani 1 1 d G U . . .
H73 H 0.3541 0.6730 0.5946 0.129 Uiso 1 1 calc R . . . .
C74 C 0.2038(3) 0.4648(5) 0.5561(2) 0.0611(16) Uani 1 1 d . . . . .
H74A H 0.2372 0.4150 0.5710 0.092 Uiso 1 1 calc GR . . . .
H74B H 0.1659 0.4242 0.5446 0.092 Uiso 1 1 calc GR . . . .
H74C H 0.2016 0.5183 0.5803 0.092 Uiso 1 1 calc GR . . . .
C75 C 0.1681(2) 0.5768(3) 0.48051(19) 0.0382(10) Uani 1 1 d . . . . .
C76 C 0.1055(2) 0.5337(4) 0.4639(3) 0.0560(15) Uani 1 1 d . . . . .
H76A H 0.1067 0.4546 0.4637 0.084 Uiso 1 1 calc GR . . . .
H76B H 0.0840 0.5600 0.4309 0.084 Uiso 1 1 calc GR . . . .
H76C H 0.0846 0.5580 0.4862 0.084 Uiso 1 1 calc GR . . . .
C77 C 0.2261(2) 1.2605(4) 0.46285(19) 0.0423(11) Uani 1 1 d . . . . .
H77A H 0.1881 1.2835 0.4385 0.063 Uiso 1 1 calc GR . . . .
H77B H 0.2599 1.2953 0.4560 0.063 Uiso 1 1 calc GR . . . .
H77C H 0.2264 1.2814 0.4955 0.063 Uiso 1 1 calc GR . . . .
C78 C 0.36098(19) 0.9506(4) 0.45409(19) 0.0408(11) Uani 1 1 d . . . . .
H78A H 0.3836 1.0149 0.4507 0.061 Uiso 1 1 calc GR . . . .
H78B H 0.3565 0.9020 0.4265 0.061 Uiso 1 1 calc GR . . . .
H78C H 0.3828 0.9135 0.4846 0.061 Uiso 1 1 calc GR . . . .
C79_b C 0.5133(4) 1.1712(6) 0.5741(3) 0.0539(8) Uiso 0.5 1 d . . P A 2
C84_b C 0.5113(4) 1.1981(6) 0.5272(2) 0.0539(8) Uiso 0.5 1 d G . P A 2
H84_b H 0.4855 1.1595 0.5000 0.065 Uiso 0.5 1 calc R . P A 2
C83_b C 0.5470(4) 1.2814(6) 0.5199(2) 0.0539(8) Uiso 0.5 1 d G . P A 2
H83_b H 0.5457 1.2998 0.4878 0.065 Uiso 0.5 1 calc R . P A 2
C82_b C 0.5848(3) 1.3379(6) 0.5596(3) 0.0539(8) Uiso 0.5 1 d G . P A 2
H82_b H 0.6092 1.3948 0.5547 0.065 Uiso 0.5 1 calc R . P A 2
C81_b C 0.5868(4) 1.3110(6) 0.6066(2) 0.0539(8) Uiso 0.5 1 d G . P A 2
H81_b H 0.6126 1.3496 0.6337 0.065 Uiso 0.5 1 calc R . P A 2
C80_b C 0.5511(4) 1.2277(7) 0.6138(2) 0.0539(8) Uiso 0.5 1 d G . P A 2
H80_b H 0.5525 1.2093 0.6459 0.065 Uiso 0.5 1 calc R . P A 2
Cl2 Cl 0.35963(10) 0.6655(3) 0.73523(9) 0.1186(10) Uani 1 1 d . . . . .
O19 O 0.3801(4) 0.7162(7) 0.7020(3) 0.140(3) Uani 1 1 d . . . . .
O20 O 0.3946(4) 0.5879(7) 0.7632(3) 0.143(3) Uani 1 1 d . . . . .
O21 O 0.3027(6) 0.6116(12) 0.7059(5) 0.106(4) Uiso 0.5 1 d . . P . .
O22 O 0.3146(8) 0.5531(16) 0.6942(7) 0.143(6) Uiso 0.5 1 d . . P . .
O23 O 0.3330(6) 0.7205(11) 0.7648(5) 0.106(4) Uiso 0.5 1 d . . P . .
O24 O 0.3635(4) 0.7782(8) 0.7674(3) 0.068(2) Uiso 0.5 1 d . . P . .
Cl1 Cl 0.07488(5) 1.36398(9) 0.64371(4) 0.0403(3) Uani 1 1 d . . . . .
O15 O 0.03196(17) 1.3044(3) 0.60536(13) 0.0561(10) Uani 1 1 d . . . . .
O16 O 0.10921(18) 1.4326(3) 0.62307(16) 0.0585(10) Uani 1 1 d . . . . .
O17 O 0.1144(2) 1.2899(3) 0.67656(15) 0.0666(11) Uani 1 1 d . . . . .
O18 O 0.0448(2) 1.4271(3) 0.66930(16) 0.0609(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.924(3) . ?
Co1 O4 2.305(3) . ?
Co1 O5 2.043(3) . ?
Co1 O11 2.335(3) . ?
Co1 O13 2.022(3) . ?
Co1 N1 2.098(4) . ?
Co2 O3 2.089(3) . ?
Co2 O5 2.090(3) . ?
Co2 O6 2.095(3) . ?
Co2 O13 2.079(3) . ?
Co2 O14 2.067(3) . ?
Co2 N4 2.139(4) . ?
Co3 O8 1.944(3) . ?
Co3 O11 2.059(3) . ?
Co3 O13 2.149(3) . ?
Co3 O14 2.093(3) . ?
Co3 N7 2.110(4) . ?
Co4 O5 2.194(3) . ?
Co4 O9 2.058(3) . ?
Co4 O11 2.030(3) . ?
Co4 O12 2.072(3) . ?
Co4 O14 2.031(3) . ?
Co4 N10 2.068(3) . ?
O1 C1 1.409(6) . ?
O1 C2 1.356(6) . ?
O2 C3 1.299(5) . ?
O3 C10 1.264(5) . ?
O4 C20 1.427(5) . ?
O4 C21 1.361(5) . ?
O5 C22 1.339(5) . ?
O6 C29 1.253(5) . ?
O7 C39 1.424(8) . ?
O7 C40 1.385(7) . ?
O8 C45 1.296(5) . ?
O9 C47 1.241(5) . ?
O10 C58 1.427(6) . ?
O10 C59 1.375(5) . ?
O11 C64 1.338(5) . ?
O12 C67 1.253(5) . ?
O13 C77 1.416(5) . ?
O14 C78 1.418(5) . ?
N1 C8 1.300(5) . ?
N1 C9 1.416(5) . ?
N2 N3 1.404(5) . ?
N2 C10 1.363(6) . ?
N2 C11 1.423(6) . ?
N3 C17 1.473(6) . ?
N3 C18 1.382(6) . ?
N4 C27 1.280(6) . ?
N4 C28 1.402(5) . ?
N5 N6 1.409(6) . ?
N5 C29 1.363(5) . ?
N5 C30_a 1.340(7) . ?
N5 C79_b 1.437(7) . ?
N6 C36 1.446(7) . ?
N6 C38 1.361(7) . ?
N7 C46 1.306(5) . ?
N7 C57 1.414(6) . ?
N8 N9 1.400(5) . ?
N8 C54 1.464(6) . ?
N8 C55 1.389(6) . ?
N9 C47 1.381(5) . ?
N9 C48 1.426(6) . ?
N10 C65 1.295(6) . ?
N10 C66 1.404(5) . ?
N11 N12 1.405(5) . ?
N11 C74 1.476(7) . ?
N11 C75 1.385(6) . ?
N12 C67 1.375(6) . ?
N12 C68 1.419(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.431(6) . ?
C2 C7 1.380(6) . ?
C3 C4 1.429(6) . ?
C4 C5 1.416(6) . ?
C4 C8 1.431(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.433(6) . ?
C9 C18 1.360(6) . ?
C11 C12 1.382(9) . ?
C11 C16 1.404(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(8) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.492(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.413(6) . ?
C21 C26 1.382(6) . ?
C22 C23 1.395(6) . ?
C23 C24 1.422(6) . ?
C23 C27 1.459(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.416(7) . ?
C28 C38 1.387(6) . ?
C35_a H35_a 0.9500 . ?
C35_a C34_a 1.3900 . ?
C35_a C30_a 1.3900 . ?
C34_a H34_a 0.9500 . ?
C34_a C33_a 1.3900 . ?
C33_a H33_a 0.9500 . ?
C33_a C32_a 1.3900 . ?
C32_a H32_a 0.9500 . ?
C32_a C31_a 1.3900 . ?
C31_a H31_a 0.9500 . ?
C31_a C30_a 1.3900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.485(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.380(7) . ?
C40 C45 1.435(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.424(6) . ?
C44 C45 1.418(7) . ?
C44 C46 1.426(6) . ?
C46 H46 0.9500 . ?
C47 C57 1.437(6) . ?
C48 C49 1.382(6) . ?
C48 C53 1.377(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.395(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(7) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.480(6) . ?
C55 C57 1.374(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.374(6) . ?
C59 C64 1.413(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.389(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.374(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.413(6) . ?
C63 C64 1.397(6) . ?
C63 C65 1.456(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.428(6) . ?
C66 C75 1.362(6) . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.487(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79_b C84_b 1.3900 . ?
C79_b C80_b 1.3900 . ?
C84_b H84_b 0.9500 . ?
C84_b C83_b 1.3900 . ?
C83_b H83_b 0.9500 . ?
C83_b C82_b 1.3900 . ?
C82_b H82_b 0.9500 . ?
C82_b C81_b 1.3900 . ?
C81_b H81_b 0.9500 . ?
C81_b C80_b 1.3900 . ?
C80_b H80_b 0.9500 . ?
Cl2 O19 1.368(7) . ?
Cl2 O20 1.348(7) . ?
Cl2 O21 1.487(15) . ?
Cl2 O22 1.91(2) . ?
Cl2 O23 1.397(13) . ?
Cl2 O24 1.667(10) . ?
O21 O22 0.884(19) . ?
O23 O24 0.997(14) . ?
Cl1 O15 1.436(4) . ?
Cl1 O16 1.433(4) . ?
Cl1 O17 1.425(4) . ?
Cl1 O18 1.419(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O4 95.77(12) . . ?
O2 Co1 O5 162.33(13) . . ?
O2 Co1 O11 92.76(11) . . ?
O2 Co1 O13 106.65(13) . . ?
O2 Co1 N1 92.50(13) . . ?
O4 Co1 O11 92.11(10) . . ?
O5 Co1 O4 71.52(10) . . ?
O5 Co1 O11 75.95(10) . . ?
O5 Co1 N1 98.44(12) . . ?
O13 Co1 O4 155.22(11) . . ?
O13 Co1 O5 84.24(11) . . ?
O13 Co1 O11 76.67(11) . . ?
O13 Co1 N1 103.80(13) . . ?
N1 Co1 O4 85.26(12) . . ?
N1 Co1 O11 174.33(12) . . ?
O3 Co2 O6 87.90(12) . . ?
O3 Co2 N4 88.77(13) . . ?
O5 Co2 O3 98.84(11) . . ?
O5 Co2 O6 163.93(12) . . ?
O5 Co2 N4 82.15(12) . . ?
O6 Co2 N4 83.43(13) . . ?
O13 Co2 O3 90.16(12) . . ?
O13 Co2 O5 81.70(11) . . ?
O13 Co2 O6 113.04(12) . . ?
O13 Co2 N4 163.45(12) . . ?
O14 Co2 O3 170.75(12) . . ?
O14 Co2 O5 82.11(11) . . ?
O14 Co2 O6 93.59(11) . . ?
O14 Co2 O13 80.85(12) . . ?
O14 Co2 N4 100.47(13) . . ?
O8 Co3 O11 162.72(13) . . ?
O8 Co3 O13 88.59(12) . . ?
O8 Co3 O14 108.54(13) . . ?
O8 Co3 N7 91.68(14) . . ?
O11 Co3 O13 80.29(11) . . ?
O11 Co3 O14 82.34(11) . . ?
O11 Co3 N7 99.51(12) . . ?
O14 Co3 O13 78.66(11) . . ?
O14 Co3 N7 101.04(12) . . ?
N7 Co3 O13 179.65(13) . . ?
O9 Co4 O5 173.42(11) . . ?
O9 Co4 O12 90.43(12) . . ?
O9 Co4 N10 89.77(13) . . ?
O11 Co4 O5 79.52(11) . . ?
O11 Co4 O9 97.80(11) . . ?
O11 Co4 O12 168.66(11) . . ?
O11 Co4 O14 84.61(11) . . ?
O11 Co4 N10 87.51(12) . . ?
O12 Co4 O5 93.08(11) . . ?
O14 Co4 O5 80.44(10) . . ?
O14 Co4 O9 93.37(11) . . ?
O14 Co4 O12 102.77(12) . . ?
O14 Co4 N10 171.84(13) . . ?
N10 Co4 O5 96.08(12) . . ?
N10 Co4 O12 84.73(13) . . ?
C2 O1 C1 117.5(4) . . ?
C3 O2 Co1 127.8(3) . . ?
C10 O3 Co2 122.5(3) . . ?
C20 O4 Co1 128.2(3) . . ?
C21 O4 Co1 110.0(2) . . ?
C21 O4 C20 118.8(3) . . ?
Co1 O5 Co2 94.10(11) . . ?
Co1 O5 Co4 104.43(12) . . ?
Co2 O5 Co4 95.35(10) . . ?
C22 O5 Co1 116.4(2) . . ?
C22 O5 Co2 128.9(2) . . ?
C22 O5 Co4 113.4(2) . . ?
C29 O6 Co2 106.5(3) . . ?
C40 O7 C39 112.8(5) . . ?
C45 O8 Co3 129.5(3) . . ?
C47 O9 Co4 128.4(3) . . ?
C59 O10 C58 117.4(4) . . ?
Co3 O11 Co1 97.39(11) . . ?
Co4 O11 Co1 100.01(11) . . ?
Co4 O11 Co3 95.14(11) . . ?
C64 O11 Co1 111.0(2) . . ?
C64 O11 Co3 122.7(2) . . ?
C64 O11 Co4 125.3(3) . . ?
C67 O12 Co4 105.8(3) . . ?
Co1 O13 Co2 95.09(12) . . ?
Co1 O13 Co3 104.83(13) . . ?
Co2 O13 Co3 98.81(12) . . ?
C77 O13 Co1 113.1(3) . . ?
C77 O13 Co2 121.4(3) . . ?
C77 O13 Co3 119.7(3) . . ?
Co2 O14 Co3 101.03(12) . . ?
Co4 O14 Co2 101.24(12) . . ?
Co4 O14 Co3 94.08(11) . . ?
C78 O14 Co2 118.7(3) . . ?
C78 O14 Co3 120.8(3) . . ?
C78 O14 Co4 116.6(3) . . ?
C8 N1 Co1 121.6(3) . . ?
C8 N1 C9 115.6(4) . . ?
C9 N1 Co1 122.8(3) . . ?
N3 N2 C11 121.8(4) . . ?
C10 N2 N3 110.0(3) . . ?
C10 N2 C11 125.9(4) . . ?
N2 N3 C17 116.5(4) . . ?
C18 N3 N2 105.9(3) . . ?
C18 N3 C17 121.0(4) . . ?
C27 N4 Co2 130.0(3) . . ?
C27 N4 C28 123.7(4) . . ?
C28 N4 Co2 105.7(3) . . ?
N6 N5 C79_b 125.2(5) . . ?
C29 N5 N6 108.5(4) . . ?
C29 N5 C79_b 126.0(5) . . ?
C30_a N5 N6 114.9(5) . . ?
C30_a N5 C29 133.8(6) . . ?
N5 N6 C36 121.2(5) . . ?
C38 N6 N5 108.5(4) . . ?
C38 N6 C36 123.5(5) . . ?
C46 N7 Co3 121.1(3) . . ?
C46 N7 C57 115.3(4) . . ?
C57 N7 Co3 123.3(3) . . ?
N9 N8 C54 115.5(4) . . ?
C55 N8 N9 106.7(3) . . ?
C55 N8 C54 121.2(4) . . ?
N8 N9 C48 118.3(4) . . ?
C47 N9 N8 110.0(3) . . ?
C47 N9 C48 125.6(4) . . ?
C65 N10 Co4 127.0(3) . . ?
C65 N10 C66 125.4(4) . . ?
C66 N10 Co4 107.3(3) . . ?
N12 N11 C74 115.2(4) . . ?
C75 N11 N12 107.5(3) . . ?
C75 N11 C74 121.5(4) . . ?
N11 N12 C68 120.5(4) . . ?
C67 N12 N11 108.8(4) . . ?
C67 N12 C68 128.1(5) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 114.3(4) . . ?
O1 C2 C7 124.4(4) . . ?
C7 C2 C3 121.2(4) . . ?
O2 C3 C2 117.7(4) . . ?
O2 C3 C4 125.2(4) . . ?
C4 C3 C2 117.0(4) . . ?
C3 C4 C8 123.7(4) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 C8 115.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 120.6(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N1 C8 C4 127.7(4) . . ?
N1 C8 H8 116.2 . . ?
C4 C8 H8 116.2 . . ?
N1 C9 C10 122.2(4) . . ?
C18 C9 N1 130.1(4) . . ?
C18 C9 C10 107.6(4) . . ?
O3 C10 N2 124.2(4) . . ?
O3 C10 C9 129.7(4) . . ?
N2 C10 C9 106.1(4) . . ?
C12 C11 N2 117.9(5) . . ?
C12 C11 C16 121.7(5) . . ?
C16 C11 N2 120.3(5) . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.0(7) . . ?
C13 C12 H12 121.0 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(8) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(6) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(8) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 120.9 . . ?
C15 C16 C11 118.2(7) . . ?
C15 C16 H16 120.9 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 119.9(4) . . ?
C9 C18 N3 110.0(4) . . ?
C9 C18 C19 130.0(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 C22 113.2(3) . . ?
O4 C21 C26 125.7(4) . . ?
C26 C21 C22 121.1(4) . . ?
O5 C22 C21 116.6(4) . . ?
O5 C22 C23 123.1(4) . . ?
C23 C22 C21 120.3(4) . . ?
C22 C23 C24 117.6(4) . . ?
C22 C23 C27 123.5(4) . . ?
C24 C23 C27 118.9(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.5(4) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 118.4(4) . . ?
C21 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
N4 C27 C23 124.6(4) . . ?
N4 C27 H27 117.7 . . ?
C23 C27 H27 117.7 . . ?
N4 C28 C29 116.4(4) . . ?
C38 C28 N4 135.2(4) . . ?
C38 C28 C29 108.4(4) . . ?
O6 C29 N5 125.5(4) . . ?
O6 C29 C28 127.7(4) . . ?
N5 C29 C28 106.8(4) . . ?
C34_a C35_a H35_a 120.0 . . ?
C34_a C35_a C30_a 120.0 . . ?
C30_a C35_a H35_a 120.0 . . ?
C35_a C34_a H34_a 120.0 . . ?
C35_a C34_a C33_a 120.0 . . ?
C33_a C34_a H34_a 120.0 . . ?
C34_a C33_a H33_a 120.0 . . ?
C32_a C33_a C34_a 120.0 . . ?
C32_a C33_a H33_a 120.0 . . ?
C33_a C32_a H32_a 120.0 . . ?
C33_a C32_a C31_a 120.0 . . ?
C31_a C32_a H32_a 120.0 . . ?
C32_a C31_a H31_a 120.0 . . ?
C30_a C31_a C32_a 120.0 . . ?
C30_a C31_a H31_a 120.0 . . ?
N5 C30_a C35_a 113.8(5) . . ?
N5 C30_a C31_a 126.1(5) . . ?
C31_a C30_a C35_a 120.0 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
N6 C38 C28 107.8(5) . . ?
N6 C38 C37 119.4(5) . . ?
C28 C38 C37 132.8(5) . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O7 C40 C45 118.9(4) . . ?
C41 C40 O7 119.4(4) . . ?
C41 C40 C45 121.7(5) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(5) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.9(5) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.9(5) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C46 115.6(5) . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 C46 124.0(4) . . ?
O8 C45 C40 118.4(4) . . ?
O8 C45 C44 124.8(4) . . ?
C44 C45 C40 116.8(4) . . ?
N7 C46 C44 128.7(4) . . ?
N7 C46 H46 115.7 . . ?
C44 C46 H46 115.7 . . ?
O9 C47 N9 122.0(4) . . ?
O9 C47 C57 132.4(4) . . ?
N9 C47 C57 105.6(4) . . ?
C49 C48 N9 119.0(4) . . ?
C53 C48 N9 120.0(4) . . ?
C53 C48 C49 121.0(4) . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.1(5) . . ?
C50 C49 H49 120.4 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.6(5) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.7(5) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.2(5) . . ?
C53 C52 H52 120.4 . . ?
C48 C53 C52 120.4(4) . . ?
C48 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
N8 C54 H54A 109.5 . . ?
N8 C54 H54B 109.5 . . ?
N8 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N8 C55 C56 119.1(4) . . ?
C57 C55 N8 109.2(4) . . ?
C57 C55 C56 131.7(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C57 C47 124.0(4) . . ?
C55 C57 N7 127.8(4) . . ?
C55 C57 C47 108.1(4) . . ?
O10 C58 H58A 109.5 . . ?
O10 C58 H58B 109.5 . . ?
O10 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O10 C59 C64 113.3(4) . . ?
C60 C59 O10 126.2(4) . . ?
C60 C59 C64 120.5(4) . . ?
C59 C60 H60 120.2 . . ?
C59 C60 C61 119.5(4) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 120.9(5) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.6(4) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 C65 117.1(4) . . ?
C64 C63 C62 118.4(4) . . ?
C64 C63 C65 124.5(4) . . ?
O11 C64 C59 116.6(4) . . ?
O11 C64 C63 123.5(4) . . ?
C63 C64 C59 119.9(4) . . ?
N10 C65 C63 124.7(4) . . ?
N10 C65 H65 117.7 . . ?
C63 C65 H65 117.7 . . ?
N10 C66 C67 114.5(4) . . ?
C75 C66 N10 136.7(4) . . ?
C75 C66 C67 108.8(4) . . ?
O12 C67 N12 126.2(4) . . ?
O12 C67 C66 127.5(4) . . ?
N12 C67 C66 106.2(4) . . ?
C69 C68 N12 120.7(3) . . ?
C69 C68 C73 120.0 . . ?
C73 C68 N12 119.3(3) . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C68 C73 H73 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H73 120.0 . . ?
N11 C74 H74A 109.5 . . ?
N11 C74 H74B 109.5 . . ?
N11 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N11 C75 C76 120.1(4) . . ?
C66 C75 N11 108.5(4) . . ?
C66 C75 C76 131.4(5) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O13 C77 H77A 109.5 . . ?
O13 C77 H77B 109.5 . . ?
O13 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O14 C78 H78A 109.5 . . ?
O14 C78 H78B 109.5 . . ?
O14 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C84_b C79_b N5 121.9(5) . . ?
C84_b C79_b C80_b 120.0 . . ?
C80_b C79_b N5 118.0(5) . . ?
C79_b C84_b H84_b 120.0 . . ?
C83_b C84_b C79_b 120.0 . . ?
C83_b C84_b H84_b 120.0 . . ?
C84_b C83_b H83_b 120.0 . . ?
C82_b C83_b C84_b 120.0 . . ?
C82_b C83_b H83_b 120.0 . . ?
C83_b C82_b H82_b 120.0 . . ?
C83_b C82_b C81_b 120.0 . . ?
C81_b C82_b H82_b 120.0 . . ?
C82_b C81_b H81_b 120.0 . . ?
C80_b C81_b C82_b 120.0 . . ?
C80_b C81_b H81_b 120.0 . . ?
C79_b C80_b H80_b 120.0 . . ?
C81_b C80_b C79_b 120.0 . . ?
C81_b C80_b H80_b 120.0 . . ?
O19 Cl2 O21 105.1(6) . . ?
O19 Cl2 O22 98.4(7) . . ?
O19 Cl2 O23 123.1(8) . . ?
O19 Cl2 O24 92.6(5) . . ?
O20 Cl2 O19 117.8(6) . . ?
O20 Cl2 O21 106.2(7) . . ?
O20 Cl2 O22 87.6(8) . . ?
O20 Cl2 O23 106.5(7) . . ?
O20 Cl2 O24 110.5(6) . . ?
O21 Cl2 O22 26.7(7) . . ?
O21 Cl2 O24 124.8(7) . . ?
O23 Cl2 O21 94.1(9) . . ?
O23 Cl2 O22 118.2(9) . . ?
O23 Cl2 O24 36.6(6) . . ?
O24 Cl2 O22 151.4(7) . . ?
O22 O21 Cl2 104.4(19) . . ?
O21 O22 Cl2 48.9(15) . . ?
O24 O23 Cl2 86.6(11) . . ?
O23 O24 Cl2 56.8(9) . . ?
O16 Cl1 O15 109.2(2) . . ?
O17 Cl1 O15 108.9(3) . . ?
O17 Cl1 O16 109.3(3) . . ?
O18 Cl1 O15 110.3(3) . . ?
O18 Cl1 O16 109.9(2) . . ?
O18 Cl1 O17 109.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C3 C2 163.8(3) . . . . ?
Co1 O2 C3 C4 -15.9(6) . . . . ?
Co1 O4 C21 C22 -19.8(4) . . . . ?
Co1 O4 C21 C26 160.7(4) . . . . ?
Co1 O5 C22 C21 31.9(4) . . . . ?
Co1 O5 C22 C23 -150.4(3) . . . . ?
Co1 O11 C64 C59 88.6(4) . . . . ?
Co1 O11 C64 C63 -89.4(4) . . . . ?
Co1 N1 C8 C4 -4.0(6) . . . . ?
Co1 N1 C9 C10 54.0(5) . . . . ?
Co1 N1 C9 C18 -122.9(4) . . . . ?
Co2 O3 C10 N2 110.5(4) . . . . ?
Co2 O3 C10 C9 -69.6(6) . . . . ?
Co2 O5 C22 C21 152.0(3) . . . . ?
Co2 O5 C22 C23 -30.3(5) . . . . ?
Co2 O6 C29 N5 176.7(4) . . . . ?
Co2 O6 C29 C28 -3.0(5) . . . . ?
Co2 N4 C27 C23 8.8(6) . . . . ?
Co2 N4 C28 C29 4.1(4) . . . . ?
Co2 N4 C28 C38 -176.5(5) . . . . ?
Co3 O8 C45 C40 -175.5(3) . . . . ?
Co3 O8 C45 C44 3.5(7) . . . . ?
Co3 O11 C64 C59 -25.6(5) . . . . ?
Co3 O11 C64 C63 156.4(3) . . . . ?
Co3 N7 C46 C44 1.6(6) . . . . ?
Co3 N7 C57 C47 -49.7(5) . . . . ?
Co3 N7 C57 C55 129.3(4) . . . . ?
Co4 O5 C22 C21 -89.3(4) . . . . ?
Co4 O5 C22 C23 88.4(4) . . . . ?
Co4 O9 C47 N9 -121.2(4) . . . . ?
Co4 O9 C47 C57 57.5(6) . . . . ?
Co4 O11 C64 C59 -151.4(3) . . . . ?
Co4 O11 C64 C63 30.6(5) . . . . ?
Co4 O12 C67 N12 -177.2(4) . . . . ?
Co4 O12 C67 C66 4.7(5) . . . . ?
Co4 N10 C65 C63 -4.1(6) . . . . ?
Co4 N10 C66 C67 -1.5(4) . . . . ?
Co4 N10 C66 C75 177.7(5) . . . . ?
O1 C2 C3 O2 -2.1(6) . . . . ?
O1 C2 C3 C4 177.6(4) . . . . ?
O1 C2 C7 C6 -178.6(4) . . . . ?
O2 C3 C4 C5 -178.7(4) . . . . ?
O2 C3 C4 C8 6.9(7) . . . . ?
O4 C21 C22 O5 -4.9(5) . . . . ?
O4 C21 C22 C23 177.4(4) . . . . ?
O4 C21 C26 C25 179.6(4) . . . . ?
O5 C22 C23 C24 -174.7(4) . . . . ?
O5 C22 C23 C27 6.1(7) . . . . ?
O7 C40 C41 C42 -178.8(5) . . . . ?
O7 C40 C45 O8 -0.3(6) . . . . ?
O7 C40 C45 C44 -179.4(4) . . . . ?
O9 C47 C57 N7 2.8(7) . . . . ?
O9 C47 C57 C55 -176.4(4) . . . . ?
O10 C59 C60 C61 -178.5(4) . . . . ?
O10 C59 C64 O11 4.8(5) . . . . ?
O10 C59 C64 C63 -177.1(4) . . . . ?
N1 C9 C10 O3 -1.1(7) . . . . ?
N1 C9 C10 N2 178.8(4) . . . . ?
N1 C9 C18 N3 177.1(4) . . . . ?
N1 C9 C18 C19 1.4(8) . . . . ?
N2 N3 C18 C9 3.7(5) . . . . ?
N2 N3 C18 C19 180.0(4) . . . . ?
N2 C11 C12 C13 -177.7(5) . . . . ?
N2 C11 C16 C15 178.5(5) . . . . ?
N3 N2 C10 O3 -174.0(4) . . . . ?
N3 N2 C10 C9 6.1(5) . . . . ?
N3 N2 C11 C12 -149.9(4) . . . . ?
N3 N2 C11 C16 32.5(7) . . . . ?
N4 C28 C29 O6 -0.9(7) . . . . ?
N4 C28 C29 N5 179.3(4) . . . . ?
N4 C28 C38 N6 -177.2(5) . . . . ?
N4 C28 C38 C37 6.2(10) . . . . ?
N5 N6 C38 C28 -3.3(6) . . . . ?
N5 N6 C38 C37 173.9(5) . . . . ?
N5 C79_b C84_b C83_b -177.8(8) . . . . ?
N5 C79_b C80_b C81_b 177.9(8) . . . . ?
N6 N5 C29 O6 178.5(4) . . . . ?
N6 N5 C29 C28 -1.8(5) . . . . ?
N6 N5 C30_a C35_a 147.8(4) . . . . ?
N6 N5 C30_a C31_a -34.4(8) . . . . ?
N6 N5 C79_b C84_b 131.5(6) . . . . ?
N6 N5 C79_b C80_b -46.3(8) . . . . ?
N8 N9 C47 O9 173.3(4) . . . . ?
N8 N9 C47 C57 -5.8(4) . . . . ?
N8 N9 C48 C49 139.4(4) . . . . ?
N8 N9 C48 C53 -41.6(6) . . . . ?
N8 C55 C57 N7 -177.5(4) . . . . ?
N8 C55 C57 C47 1.6(5) . . . . ?
N9 N8 C55 C56 177.3(4) . . . . ?
N9 N8 C55 C57 -5.1(5) . . . . ?
N9 C47 C57 N7 -178.3(4) . . . . ?
N9 C47 C57 C55 2.5(5) . . . . ?
N9 C48 C49 C50 177.8(5) . . . . ?
N9 C48 C53 C52 -177.8(4) . . . . ?
N10 C66 C67 O12 -2.4(6) . . . . ?
N10 C66 C67 N12 179.2(3) . . . . ?
N10 C66 C75 N11 178.3(5) . . . . ?
N10 C66 C75 C76 -2.6(9) . . . . ?
N11 N12 C67 O12 -175.6(4) . . . . ?
N11 N12 C67 C66 2.8(5) . . . . ?
N11 N12 C68 C69 39.1(7) . . . . ?
N11 N12 C68 C73 -140.3(4) . . . . ?
N12 N11 C75 C66 4.1(5) . . . . ?
N12 N11 C75 C76 -175.0(4) . . . . ?
N12 C68 C69 C70 -179.4(7) . . . . ?
N12 C68 C73 C72 179.4(7) . . . . ?
C1 O1 C2 C3 -179.0(4) . . . . ?
C1 O1 C2 C7 -0.5(7) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C2 C3 C4 C8 -172.8(4) . . . . ?
C3 C2 C7 C6 -0.2(7) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C3 C4 C8 N1 3.7(7) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C5 C4 C8 N1 -170.9(4) . . . . ?
C5 C6 C7 C2 0.7(7) . . . . ?
C7 C2 C3 O2 179.3(4) . . . . ?
C7 C2 C3 C4 -1.0(6) . . . . ?
C8 N1 C9 C10 -127.0(4) . . . . ?
C8 N1 C9 C18 56.2(6) . . . . ?
C8 C4 C5 C6 173.7(4) . . . . ?
C9 N1 C8 C4 177.0(4) . . . . ?
C10 N2 N3 C17 -144.0(4) . . . . ?
C10 N2 N3 C18 -6.2(5) . . . . ?
C10 N2 C11 C12 49.3(7) . . . . ?
C10 N2 C11 C16 -128.3(5) . . . . ?
C10 C9 C18 N3 -0.1(5) . . . . ?
C10 C9 C18 C19 -175.8(4) . . . . ?
C11 N2 N3 C17 52.5(6) . . . . ?
C11 N2 N3 C18 -169.7(4) . . . . ?
C11 N2 C10 O3 -11.2(8) . . . . ?
C11 N2 C10 C9 168.8(5) . . . . ?
C11 C12 C13 C14 -0.3(9) . . . . ?
C12 C11 C16 C15 1.0(8) . . . . ?
C12 C13 C14 C15 0.0(10) . . . . ?
C13 C14 C15 C16 0.9(10) . . . . ?
C14 C15 C16 C11 -1.3(9) . . . . ?
C16 C11 C12 C13 -0.2(8) . . . . ?
C17 N3 C18 C9 139.2(4) . . . . ?
C17 N3 C18 C19 -44.6(6) . . . . ?
C18 C9 C10 O3 176.4(4) . . . . ?
C18 C9 C10 N2 -3.7(5) . . . . ?
C20 O4 C21 C22 178.2(4) . . . . ?
C20 O4 C21 C26 -1.3(6) . . . . ?
C21 C22 C23 C24 2.9(6) . . . . ?
C21 C22 C23 C27 -176.3(4) . . . . ?
C22 C21 C26 C25 0.1(7) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C22 C23 C27 N4 4.5(7) . . . . ?
C23 C24 C25 C26 -3.2(7) . . . . ?
C24 C23 C27 N4 -174.6(4) . . . . ?
C24 C25 C26 C21 3.0(7) . . . . ?
C26 C21 C22 O5 174.6(4) . . . . ?
C26 C21 C22 C23 -3.1(6) . . . . ?
C27 N4 C28 C29 -167.5(4) . . . . ?
C27 N4 C28 C38 11.9(8) . . . . ?
C27 C23 C24 C25 179.4(4) . . . . ?
C28 N4 C27 C23 178.3(4) . . . . ?
C29 N5 N6 C36 155.1(6) . . . . ?
C29 N5 N6 C38 3.2(5) . . . . ?
C29 N5 C30_a C35_a -54.1(9) . . . . ?
C29 N5 C30_a C31_a 123.7(7) . . . . ?
C29 N5 C79_b C84_b -56.1(8) . . . . ?
C29 N5 C79_b C80_b 126.1(6) . . . . ?
C29 C28 C38 N6 2.2(6) . . . . ?
C29 C28 C38 C37 -174.4(6) . . . . ?
C35_a C34_a C33_a C32_a 0.0 . . . . ?
C34_a C35_a C30_a N5 178.0(8) . . . . ?
C34_a C35_a C30_a C31_a 0.0 . . . . ?
C34_a C33_a C32_a C31_a 0.0 . . . . ?
C33_a C32_a C31_a C30_a 0.0 . . . . ?
C32_a C31_a C30_a N5 -177.7(9) . . . . ?
C32_a C31_a C30_a C35_a 0.0 . . . . ?
C30_a N5 N6 C36 -41.3(8) . . . . ?
C30_a N5 N6 C38 166.7(6) . . . . ?
C30_a N5 C29 O6 19.3(9) . . . . ?
C30_a N5 C29 C28 -160.9(6) . . . . ?
C30_a N5 C79_b C84_b 174(4) . . . . ?
C30_a N5 C79_b C80_b -4(3) . . . . ?
C30_a C35_a C34_a C33_a 0.0 . . . . ?
C36 N6 C38 C28 -154.4(6) . . . . ?
C36 N6 C38 C37 22.7(9) . . . . ?
C38 C28 C29 O6 179.5(4) . . . . ?
C38 C28 C29 N5 -0.2(5) . . . . ?
C39 O7 C40 C41 -102.7(6) . . . . ?
C39 O7 C40 C45 77.5(6) . . . . ?
C40 C41 C42 C43 -1.4(8) . . . . ?
C41 C40 C45 O8 180.0(4) . . . . ?
C41 C40 C45 C44 0.9(7) . . . . ?
C41 C42 C43 C44 0.1(8) . . . . ?
C42 C43 C44 C45 1.7(7) . . . . ?
C42 C43 C44 C46 -174.5(4) . . . . ?
C43 C44 C45 O8 178.9(4) . . . . ?
C43 C44 C45 C40 -2.1(6) . . . . ?
C43 C44 C46 N7 178.5(4) . . . . ?
C45 C40 C41 C42 0.9(8) . . . . ?
C45 C44 C46 N7 2.4(7) . . . . ?
C46 N7 C57 C47 136.5(4) . . . . ?
C46 N7 C57 C55 -44.5(6) . . . . ?
C46 C44 C45 O8 -5.3(7) . . . . ?
C46 C44 C45 C40 173.8(4) . . . . ?
C47 N9 C48 C49 -70.8(6) . . . . ?
C47 N9 C48 C53 108.1(5) . . . . ?
C48 N9 C47 O9 21.5(6) . . . . ?
C48 N9 C47 C57 -157.6(4) . . . . ?
C48 C49 C50 C51 0.2(8) . . . . ?
C49 C48 C53 C52 1.1(7) . . . . ?
C49 C50 C51 C52 0.6(8) . . . . ?
C50 C51 C52 C53 -0.6(8) . . . . ?
C51 C52 C53 C48 -0.3(7) . . . . ?
C53 C48 C49 C50 -1.1(7) . . . . ?
C54 N8 N9 C47 144.6(4) . . . . ?
C54 N8 N9 C48 -61.3(5) . . . . ?
C54 N8 C55 C56 42.5(6) . . . . ?
C54 N8 C55 C57 -140.0(4) . . . . ?
C55 N8 N9 C47 6.8(5) . . . . ?
C55 N8 N9 C48 161.0(4) . . . . ?
C56 C55 C57 N7 -0.4(8) . . . . ?
C56 C55 C57 C47 178.8(5) . . . . ?
C57 N7 C46 C44 175.5(4) . . . . ?
C58 O10 C59 C60 -8.8(6) . . . . ?
C58 O10 C59 C64 170.7(4) . . . . ?
C59 C60 C61 C62 -4.0(7) . . . . ?
C60 C59 C64 O11 -175.7(4) . . . . ?
C60 C59 C64 C63 2.5(6) . . . . ?
C60 C61 C62 C63 1.3(7) . . . . ?
C61 C62 C63 C64 3.2(7) . . . . ?
C61 C62 C63 C65 -176.4(4) . . . . ?
C62 C63 C64 O11 173.0(4) . . . . ?
C62 C63 C64 C59 -5.0(6) . . . . ?
C62 C63 C65 N10 173.0(4) . . . . ?
C64 C59 C60 C61 2.0(7) . . . . ?
C64 C63 C65 N10 -6.5(7) . . . . ?
C65 N10 C66 C67 172.2(4) . . . . ?
C65 N10 C66 C75 -8.6(8) . . . . ?
C65 C63 C64 O11 -7.4(7) . . . . ?
C65 C63 C64 C59 174.6(4) . . . . ?
C66 N10 C65 C63 -176.5(4) . . . . ?
C67 N12 C68 C69 -120.9(5) . . . . ?
C67 N12 C68 C73 59.7(7) . . . . ?
C67 C66 C75 N11 -2.4(5) . . . . ?
C67 C66 C75 C76 176.6(5) . . . . ?
C68 N12 C67 O12 -13.8(7) . . . . ?
C68 N12 C67 C66 164.6(5) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C68 0.0 . . . . ?
C73 C68 C69 C70 0.0 . . . . ?
C74 N11 N12 C67 -143.3(4) . . . . ?
C74 N11 N12 C68 53.2(6) . . . . ?
C74 N11 C75 C66 140.0(5) . . . . ?
C74 N11 C75 C76 -39.1(7) . . . . ?
C75 N11 N12 C67 -4.3(5) . . . . ?
C75 N11 N12 C68 -167.8(5) . . . . ?
C75 C66 C67 O12 178.2(4) . . . . ?
C75 C66 C67 N12 -0.3(5) . . . . ?
C79_b N5 N6 C36 -31.3(9) . . . . ?
C79_b N5 N6 C38 176.7(6) . . . . ?
C79_b N5 C29 O6 5.0(8) . . . . ?
C79_b N5 C29 C28 -175.3(5) . . . . ?
C79_b N5 C30_a C35_a 6(3) . . . . ?
C79_b N5 C30_a C31_a -177(4) . . . . ?
C79_b C84_b C83_b C82_b 0.0 . . . . ?
C84_b C79_b C80_b C81_b 0.0 . . . . ?
C84_b C83_b C82_b C81_b 0.0 . . . . ?
C83_b C82_b C81_b C80_b 0.0 . . . . ?
C82_b C81_b C80_b C79_b 0.0 . . . . ?
C80_b C79_b C84_b C83_b 0.0 . . . . ?
O19 Cl2 O21 O22 78.2(19) . . . . ?
O19 Cl2 O23 O24 -38.4(13) . . . . ?
O19 Cl2 O24 O23 148.6(11) . . . . ?
O20 Cl2 O21 O22 -47.3(19) . . . . ?
O20 Cl2 O23 O24 102.3(10) . . . . ?
O20 Cl2 O24 O23 -90.4(12) . . . . ?
O21 Cl2 O23 O24 -149.4(11) . . . . ?
O21 Cl2 O24 O23 38.1(13) . . . . ?
O22 Cl2 O23 O24 -161.5(10) . . . . ?
O22 Cl2 O24 O23 35.8(18) . . . . ?
O23 Cl2 O21 O22 -155.9(19) . . . . ?
O24 Cl2 O21 O22 -177.5(16) . . . . ?
####################################################################### 
# 
# 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_vnca
_database_code_depnum_ccdc_archive 'CCDC 1400128'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_date             2015-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H76 Co4 N12 O20'
_chemical_formula_sum            'C76 H76 Co4 N12 O20'
_chemical_formula_weight         1713.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         Co4C72H72N3O12
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'
Co Co 0.3494 0.9721 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   15.0627(5)
_cell_length_b                   15.0627(5)
_cell_length_c                   33.6307(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7630.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3902
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.5280
_cell_measurement_theta_min      3.3050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9400
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.106
_diffrn_reflns_theta_min         2.964
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -42.00   45.00   1.0000  200.2800
omega____ theta____ kappa____ phi______ frames
    -      -18.0128   19.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   11.00   1.0000  200.2800
omega____ theta____ kappa____ phi______ frames
    -      -18.0128  -19.0000  120.0000 35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0216423000
_diffrn_orient_matrix_UB_12      -0.0359059000
_diffrn_orient_matrix_UB_13      0.0096311000
_diffrn_orient_matrix_UB_21      0.0127397000
_diffrn_orient_matrix_UB_22      -0.0174281000
_diffrn_orient_matrix_UB_23      -0.0187348000
_diffrn_orient_matrix_UB_31      0.0397046000
_diffrn_orient_matrix_UB_32      0.0252593000
_diffrn_orient_matrix_UB_33      0.0008312000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3427
_reflns_number_total             4382
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0873P)²+5.6638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1500
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5A(0.068) H5B(0.068) H1A(0.094) H1B(0.094) H1C(0.094) H3(0.059)
 H4(0.057) H5(0.049) H8(0.038) H13(0.05) H14(0.062) H15(0.072) H16(0.077)
 H17(0.065) H18A(0.067) H18B(0.067) H18C(0.067) H19A(0.036) H19B(0.036)
 Fixed X: H5A(0.5408) H5B(0.4657) H1A(0.0668) H1B(0.0266) H1C(0.0826)
 H3(0.0664) H4(0.1237) H5(0.2736) H8(0.4159) H13(0.6653) H14(0.7412)
 H15(0.8179) H16(0.8154) H17(0.7372) H18A(0.8008) H18B(0.8104) H18C(0.7977)
 H19A(0.6649) H19B(0.701)
 Fixed Y: H5A(0.5254) H5B(0.4881) H1A(0.6989) H1B(0.6369) H1C(0.7234)
 H3(0.5632) H4(0.5199) H5(0.5297) H8(0.571) H13(0.5556) H14(0.5747) H15(0.7058)
 H16(0.8207) H17(0.8043) H18A(0.7507) H18B(0.6533) H18C(0.6656) H19A(0.6145)
 H19B(0.7131)
 Fixed Z: H5A(0.6221) H5B(0.6046) H1A(0.6295) H1B(0.5953) H1C(0.5837)
 H3(0.541) H4(0.4793) H5(0.4674) H8(0.4835) H13(0.4051) H14(0.345) H15(0.3324)
 H16(0.3782) H17(0.438) H18A(0.5031) H18B(0.4846) H18C(0.5315) H19A(0.5816)
 H19B(0.5744)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.45597(2) 0.65276(2) 0.59139(2) 0.02435(14) Uani 1 1 d . . . . .
O1 O 0.15672(15) 0.6228(2) 0.60280(7) 0.0579(7) Uani 1 1 d . . . . .
O2 O 0.32740(12) 0.62287(13) 0.59068(5) 0.0318(4) Uani 1 1 d . . . . .
O3 O 0.51072(14) 0.62712(14) 0.43950(6) 0.0392(5) Uani 1 1 d . . . . .
O4 O 0.57837(12) 0.70828(11) 0.59490(5) 0.0246(4) Uani 1 1 d . . . . .
O5 O 0.50813(16) 0.52490(14) 0.60134(6) 0.0451(5) Uani 1 1 d . . . . .
H5A H 0.5408 0.5254 0.6221 0.068 Uiso 1 1 d GR . . . .
H5B H 0.4657 0.4881 0.6046 0.068 Uiso 1 1 d GR . . . .
N1 N 0.46498(14) 0.62726(14) 0.52983(6) 0.0268(5) Uani 1 1 d . . . . .
N2 N 0.64923(17) 0.66575(17) 0.46359(7) 0.0385(6) Uani 1 1 d . . . . .
N3 N 0.68655(16) 0.68408(16) 0.50035(7) 0.0342(5) Uani 1 1 d . . . . .
C1 C 0.0768(2) 0.6746(3) 0.60281(12) 0.0629(10) Uani 1 1 d . . . . .
H1A H 0.0668 0.6989 0.6295 0.094 Uiso 1 1 calc GR . . . .
H1B H 0.0266 0.6369 0.5953 0.094 Uiso 1 1 calc GR . . . .
H1C H 0.0826 0.7234 0.5837 0.094 Uiso 1 1 calc GR . . . .
C2 C 0.1845(2) 0.5948(2) 0.56603(9) 0.0403(7) Uani 1 1 d . . . . .
C3 C 0.1285(2) 0.5660(2) 0.53629(10) 0.0495(8) Uani 1 1 d . . . . .
H3 H 0.0664 0.5632 0.5410 0.059 Uiso 1 1 calc R . . . .
C4 C 0.1624(2) 0.5409(2) 0.49949(10) 0.0475(8) Uani 1 1 d . . . . .
H4 H 0.1237 0.5199 0.4793 0.057 Uiso 1 1 calc R . . . .
C5 C 0.2509(2) 0.5466(2) 0.49267(9) 0.0405(7) Uani 1 1 d . . . . .
H5 H 0.2736 0.5297 0.4674 0.049 Uiso 1 1 calc R . . . .
C6 C 0.31095(18) 0.57744(18) 0.52241(8) 0.0318(6) Uani 1 1 d . . . . .
C7 C 0.27797(18) 0.59873(18) 0.56052(8) 0.0303(6) Uani 1 1 d . . . . .
C8 C 0.40142(19) 0.59083(18) 0.50950(8) 0.0319(6) Uani 1 1 d . . . . .
H8 H 0.4159 0.5710 0.4835 0.038 Uiso 1 1 calc R . . . .
C9 C 0.54600(18) 0.64283(17) 0.51031(7) 0.0272(5) Uani 1 1 d . . . . .
C10 C 0.5613(2) 0.64166(18) 0.46799(8) 0.0326(6) Uani 1 1 d . . . . .
C11 C 0.62408(17) 0.66728(17) 0.52847(8) 0.0283(5) Uani 1 1 d . . . . .
C12 C 0.6956(2) 0.6791(2) 0.42725(8) 0.0382(7) Uani 1 1 d . . . . .
C13 C 0.6957(2) 0.6095(2) 0.39964(9) 0.0415(7) Uani 1 1 d . . . . .
H13 H 0.6653 0.5556 0.4051 0.050 Uiso 1 1 calc R . . . .
C14 C 0.7410(2) 0.6209(2) 0.36419(10) 0.0513(8) Uani 1 1 d . . . . .
H14 H 0.7412 0.5747 0.3450 0.062 Uiso 1 1 calc R . . . .
C15 C 0.7860(3) 0.6991(3) 0.35653(11) 0.0603(10) Uani 1 1 d . . . . .
H15 H 0.8179 0.7058 0.3324 0.072 Uiso 1 1 calc R . . . .
C16 C 0.7848(3) 0.7669(3) 0.38367(12) 0.0643(11) Uani 1 1 d . . . . .
H16 H 0.8154 0.8207 0.3782 0.077 Uiso 1 1 calc R . . . .
C17 C 0.7387(3) 0.7571(2) 0.41930(11) 0.0539(9) Uani 1 1 d . . . . .
H17 H 0.7372 0.8043 0.4380 0.065 Uiso 1 1 calc R . . . .
C18 C 0.7815(2) 0.6888(2) 0.50527(10) 0.0446(7) Uani 1 1 d . . . . .
H18A H 0.8008 0.7507 0.5031 0.067 Uiso 1 1 calc GR . . . .
H18B H 0.8104 0.6533 0.4846 0.067 Uiso 1 1 calc GR . . . .
H18C H 0.7977 0.6656 0.5315 0.067 Uiso 1 1 calc GR . . . .
C19 C 0.64853(17) 0.67406(19) 0.57160(7) 0.0302(6) Uani 1 1 d . . . . .
H19A H 0.6649 0.6145 0.5816 0.036 Uiso 1 1 calc R . . . .
H19B H 0.7010 0.7131 0.5744 0.036 Uiso 1 1 calc R . . . .


_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 O2 1.9884(19) . ?
Co1 O4 2.1592(18) 3_665 ?
Co1 O4 2.0279(18) . ?
Co1 O4 2.1617(17) 14_566 ?
Co1 O5 2.107(2) . ?
Co1 N1 2.110(2) . ?
O1 C1 1.434(4) . ?
O1 C2 1.372(4) . ?
O2 C7 1.310(3) . ?
O3 C10 1.244(3) . ?
O4 Co1 2.1615(17) 16_656 ?
O4 Co1 2.1592(17) 3_665 ?
O4 C19 1.413(3) . ?
O5 H5A 0.8534 . ?
O5 H5B 0.8533 . ?
N1 C8 1.298(3) . ?
N1 C9 1.405(3) . ?
N2 N3 1.386(3) . ?
N2 C10 1.381(4) . ?
N2 C12 1.422(3) . ?
N3 C11 1.358(3) . ?
N3 C18 1.441(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.379(4) . ?
C2 C7 1.421(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.356(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.426(4) . ?
C6 C7 1.412(4) . ?
C6 C8 1.444(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.442(3) . ?
C9 C11 1.375(4) . ?
C11 C19 1.500(3) . ?
C12 C13 1.401(4) . ?
C12 C17 1.368(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(5) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O4 168.39(8) . . ?
O2 Co1 O4 93.29(7) . 14_566 ?
O2 Co1 O4 89.24(7) . 3_665 ?
O2 Co1 O5 99.09(9) . . ?
O2 Co1 N1 90.55(8) . . ?
O4 Co1 O4 82.73(7) . 14_566 ?
O4 Co1 O4 79.76(7) 3_665 14_566 ?
O4 Co1 O4 79.34(8) . 3_665 ?
O4 Co1 O5 91.65(8) . . ?
O4 Co1 N1 94.23(8) . . ?
O5 Co1 O4 165.20(8) . 3_665 ?
O5 Co1 O4 87.52(7) . 14_566 ?
O5 Co1 N1 88.02(8) . . ?
N1 Co1 O4 104.21(8) . 3_665 ?
N1 Co1 O4 174.53(8) . 14_566 ?
C2 O1 C1 115.1(3) . . ?
C7 O2 Co1 128.75(17) . . ?
Co1 O4 Co1 100.30(8) . 3_665 ?
Co1 O4 Co1 99.82(7) . 16_656 ?
Co1 O4 Co1 95.81(7) 3_665 16_656 ?
C19 O4 Co1 116.46(15) . 16_656 ?
C19 O4 Co1 119.82(16) . . ?
C19 O4 Co1 120.16(16) . 3_665 ?
Co1 O5 H5A 109.7 . . ?
Co1 O5 H5B 109.6 . . ?
H5A O5 H5B 109.3 . . ?
C8 N1 Co1 123.11(19) . . ?
C8 N1 C9 117.7(2) . . ?
C9 N1 Co1 118.93(16) . . ?
N3 N2 C12 122.6(2) . . ?
C10 N2 N3 110.2(2) . . ?
C10 N2 C12 126.9(2) . . ?
N2 N3 C18 121.0(2) . . ?
C11 N3 N2 107.6(2) . . ?
C11 N3 C18 128.1(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.3(3) . . ?
O1 C2 C7 114.0(2) . . ?
C3 C2 C7 121.7(3) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(3) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C8 115.7(3) . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 C8 125.0(2) . . ?
O2 C7 C2 118.3(2) . . ?
O2 C7 C6 124.5(2) . . ?
C6 C7 C2 117.2(2) . . ?
N1 C8 C6 126.6(3) . . ?
N1 C8 H8 116.7 . . ?
C6 C8 H8 116.7 . . ?
N1 C9 C10 126.7(2) . . ?
C11 C9 N1 125.4(2) . . ?
C11 C9 C10 107.7(2) . . ?
O3 C10 N2 123.5(2) . . ?
O3 C10 C9 131.6(3) . . ?
N2 C10 C9 104.8(2) . . ?
N3 C11 C9 109.5(2) . . ?
N3 C11 C19 119.4(2) . . ?
C9 C11 C19 131.1(2) . . ?
C13 C12 N2 117.6(3) . . ?
C17 C12 N2 121.5(3) . . ?
C17 C12 C13 120.9(3) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 119.7(3) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 C11 112.2(2) . . ?
O4 C19 H19A 109.2 . . ?
O4 C19 H19B 109.2 . . ?
C11 C19 H19A 109.2 . . ?
C11 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C7 C2 -169.9(2) . . . . ?
Co1 O2 C7 C6 9.1(4) . . . . ?
Co1 O4 C19 C11 51.9(3) . . . . ?
Co1 O4 C19 C11 -72.9(3) 3_665 . . . ?
Co1 O4 C19 C11 172.26(17) 16_656 . . . ?
Co1 N1 C8 C6 12.6(4) . . . . ?
Co1 N1 C9 C10 -170.4(2) . . . . ?
Co1 N1 C9 C11 5.4(3) . . . . ?
O1 C2 C3 C4 178.3(3) . . . . ?
O1 C2 C7 O2 3.9(4) . . . . ?
O1 C2 C7 C6 -175.2(3) . . . . ?
N1 C9 C10 O3 -0.4(5) . . . . ?
N1 C9 C10 N2 176.6(2) . . . . ?
N1 C9 C11 N3 -174.7(2) . . . . ?
N1 C9 C11 C19 7.7(5) . . . . ?
N2 N3 C11 C9 -3.0(3) . . . . ?
N2 N3 C11 C19 174.9(2) . . . . ?
N2 C12 C13 C14 -179.5(3) . . . . ?
N2 C12 C17 C16 178.8(3) . . . . ?
N3 N2 C10 O3 175.3(3) . . . . ?
N3 N2 C10 C9 -2.0(3) . . . . ?
N3 N2 C12 C13 131.1(3) . . . . ?
N3 N2 C12 C17 -49.1(5) . . . . ?
N3 C11 C19 O4 143.8(2) . . . . ?
C1 O1 C2 C3 -39.0(5) . . . . ?
C1 O1 C2 C7 140.2(3) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C2 C7 O2 -176.9(3) . . . . ?
C3 C2 C7 C6 4.0(5) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C7 2.9(5) . . . . ?
C4 C5 C6 C8 -172.4(3) . . . . ?
C5 C6 C7 O2 176.1(3) . . . . ?
C5 C6 C7 C2 -4.9(4) . . . . ?
C5 C6 C8 N1 172.0(3) . . . . ?
C7 C2 C3 C4 -0.9(5) . . . . ?
C7 C6 C8 N1 -3.0(5) . . . . ?
C8 N1 C9 C10 15.1(4) . . . . ?
C8 N1 C9 C11 -169.0(3) . . . . ?
C8 C6 C7 O2 -9.1(4) . . . . ?
C8 C6 C7 C2 169.9(3) . . . . ?
C9 N1 C8 C6 -173.2(2) . . . . ?
C9 C11 C19 O4 -38.8(4) . . . . ?
C10 N2 N3 C11 3.1(3) . . . . ?
C10 N2 N3 C18 164.2(3) . . . . ?
C10 N2 C12 C13 -55.2(4) . . . . ?
C10 N2 C12 C17 124.6(4) . . . . ?
C10 C9 C11 N3 1.8(3) . . . . ?
C10 C9 C11 C19 -175.8(3) . . . . ?
C11 C9 C10 O3 -176.9(3) . . . . ?
C11 C9 C10 N2 0.1(3) . . . . ?
C12 N2 N3 C11 177.8(3) . . . . ?
C12 N2 N3 C18 -21.2(4) . . . . ?
C12 N2 C10 O3 1.0(5) . . . . ?
C12 N2 C10 C9 -176.3(3) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C12 C17 C16 -1.3(6) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 C12 0.8(6) . . . . ?
C17 C12 C13 C14 0.6(5) . . . . ?
C18 N3 C11 C9 -162.3(3) . . . . ?
C18 N3 C11 C19 15.6(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 0.625 205.3 15.7 ?
2 0.000 0.750 0.375 205.3 15.7 ?
3 0.500 0.250 0.875 205.3 15.7 ?
4 0.500 0.750 0.125 205.3 15.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_el200a
_database_code_depnum_ccdc_archive 'CCDC 1400129'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_date             2014-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H76 Co4 N12 O24'
_chemical_formula_sum            'C76 H76 Co4 N12 O24'
_chemical_formula_weight         1777.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H150 Co4 O20 N20'
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'
Co Co 0.3494 0.9721 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   15.0145(4)
_cell_length_b                   15.0145(4)
_cell_length_c                   33.6543(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7586.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2911
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.2920
_cell_measurement_theta_min      4.0980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            9913
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.437
_diffrn_reflns_theta_min         3.536
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -42.00   52.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9733   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   18.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5983   77.0000 -180.0000 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0271813000
_diffrn_orient_matrix_UB_12      0.0382776000
_diffrn_orient_matrix_UB_13      0.0022688000
_diffrn_orient_matrix_UB_21      0.0379302000
_diffrn_orient_matrix_UB_22      0.0276883000
_diffrn_orient_matrix_UB_23      -0.0024565000
_diffrn_orient_matrix_UB_31      -0.0074639000
_diffrn_orient_matrix_UB_32      0.0009726000
_diffrn_orient_matrix_UB_33      -0.0207962000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3064
_reflns_number_total             4352
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0983P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1631
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O6(H6A,H6B)
2.b Ternary CH refined with riding coordinates:
 C12(H12)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C4(H4), C19(H19), C3(H3), C18(H18), C15(H15), C17(H17),
 C16(H16)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C1(H1A,H1B,H1C)
2.e Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.59818(3) 0.79375(3) 0.15876(2) 0.03029(17) Uani 1 1 d . . . . .
O4 O 0.54253(13) 0.67081(14) 0.15521(6) 0.0300(5) Uani 1 1 d . . . . .
O2 O 0.62795(15) 0.92227(14) 0.15943(6) 0.0375(5) Uani 1 1 d . . . . .
O3 O 0.62229(16) 0.73883(16) 0.31037(6) 0.0447(6) Uani 1 1 d . . . . .
O6 O 0.72697(15) 0.74346(19) 0.14829(7) 0.0538(7) Uani 1 1 d . . . . .
H6A H 0.7601 0.7528 0.1692 0.081 Uiso 1 1 d GR . . . .
H6B H 0.7503 0.7706 0.1279 0.081 Uiso 1 1 d GR . . . .
N1 N 0.62290(17) 0.78453(17) 0.22024(7) 0.0319(6) Uani 1 1 d . . . . .
N2 N 0.56446(19) 0.56252(18) 0.24948(7) 0.0392(6) Uani 1 1 d . . . . .
O1 O 0.6269(2) 1.09361(16) 0.14749(8) 0.0610(8) Uani 1 1 d . . . . .
N3 N 0.5833(2) 0.6004(2) 0.28617(7) 0.0434(7) Uani 1 1 d . . . . .
C9 C 0.60660(19) 0.7038(2) 0.23963(8) 0.0337(7) Uani 1 1 d . . . . .
C10 C 0.5815(2) 0.6257(2) 0.22145(8) 0.0344(7) Uani 1 1 d . . . . .
C12 C 0.5748(2) 0.6010(2) 0.17859(8) 0.0326(6) Uani 1 1 d . . . . .
H12 H 0.5315 0.5506 0.1765 0.039 Uiso 1 1 calc R . . . .
C11 C 0.6074(2) 0.6877(2) 0.28191(9) 0.0387(7) Uani 1 1 d . . . . .
C7 C 0.6522(2) 0.9719(2) 0.18962(9) 0.0363(7) Uani 1 1 d . . . . .
C6 C 0.6735(2) 0.9386(2) 0.22786(9) 0.0358(7) Uani 1 1 d . . . . .
C8 C 0.6595(2) 0.8490(2) 0.24047(9) 0.0372(7) Uani 1 1 d . . . . .
H8 H 0.6791 0.8346 0.2665 0.045 Uiso 1 1 calc R . . . .
C5 C 0.7046(2) 0.9992(2) 0.25728(10) 0.0447(8) Uani 1 1 d . . . . .
H5 H 0.7220 0.9770 0.2825 0.054 Uiso 1 1 calc R . . . .
C4 C 0.7098(3) 1.0878(3) 0.25013(10) 0.0522(9) Uani 1 1 d . . . . .
H4 H 0.7318 1.1267 0.2701 0.063 Uiso 1 1 calc R . . . .
C19 C 0.6377(2) 0.5532(2) 0.35021(10) 0.0445(8) Uani 1 1 d . . . . .
H19 H 0.6921 0.5830 0.3448 0.053 Uiso 1 1 calc R . . . .
C14 C 0.5694(2) 0.5539(2) 0.32268(9) 0.0434(8) Uani 1 1 d . . . . .
C2 C 0.6547(3) 1.0659(2) 0.18394(10) 0.0458(8) Uani 1 1 d . . . . .
C13 C 0.5604(3) 0.4669(2) 0.24461(11) 0.0507(9) Uani 1 1 d . . . . .
H13A H 0.6011 0.4384 0.2635 0.076 Uiso 1 1 calc GR . . . .
H13B H 0.5779 0.4512 0.2174 0.076 Uiso 1 1 calc GR . . . .
H13C H 0.4995 0.4462 0.2496 0.076 Uiso 1 1 calc GR . . . .
C3 C 0.6833(3) 1.1220(2) 0.21376(11) 0.0535(9) Uani 1 1 d . . . . .
H3 H 0.6848 1.1845 0.2093 0.064 Uiso 1 1 calc R . . . .
C18 C 0.6259(3) 0.5082(3) 0.38594(10) 0.0552(10) Uani 1 1 d . . . . .
H18 H 0.6715 0.5089 0.4055 0.066 Uiso 1 1 calc R . . . .
C15 C 0.4905(3) 0.5103(3) 0.33025(12) 0.0612(11) Uani 1 1 d . . . . .
H15 H 0.4435 0.5119 0.3114 0.073 Uiso 1 1 calc R . . . .
C17 C 0.5475(3) 0.4624(3) 0.39291(11) 0.0655(12) Uani 1 1 d . . . . .
H17 H 0.5404 0.4297 0.4169 0.079 Uiso 1 1 calc R . . . .
C16 C 0.4803(3) 0.4641(3) 0.36558(13) 0.0707(12) Uani 1 1 d . . . . .
H16 H 0.4262 0.4333 0.3708 0.085 Uiso 1 1 calc R . . . .
C1 C 0.5762(3) 1.1739(3) 0.14742(14) 0.0681(12) Uani 1 1 d . . . . .
H1A H 0.5485 1.1820 0.1213 0.102 Uiso 1 1 calc GR . . . .
H1B H 0.6155 1.2244 0.1531 0.102 Uiso 1 1 calc GR . . . .
H1C H 0.5298 1.1704 0.1678 0.102 Uiso 1 1 calc GR . . . .
O5 O 0.6551(5) 0.5701(6) 0.16722(18) 0.185(3) Uani 1 1 d . . . . .
H5A H 0.6536 0.5570 0.1430 0.277 Uiso 1 1 calc GR . . . .


_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 O4 2.1719(19) 12_766 ?
Co1 O4 2.030(2) . ?
Co1 O4 2.182(2) 6_564 ?
Co1 O2 1.981(2) . ?
Co1 O6 2.106(2) . ?
Co1 N1 2.107(2) . ?
O4 Co1 2.182(2) 6_564 ?
O4 Co1 2.1719(19) 15_565 ?
O4 C12 1.398(4) . ?
O2 C7 1.312(4) . ?
O3 C11 1.247(4) . ?
O6 H6A 0.8722 . ?
O6 H6B 0.8720 . ?
N1 C9 1.398(4) . ?
N1 C8 1.305(4) . ?
N2 N3 1.389(3) . ?
N2 C10 1.362(4) . ?
N2 C13 1.447(5) . ?
O1 C2 1.361(4) . ?
O1 C1 1.425(5) . ?
N3 C11 1.369(5) . ?
N3 C14 1.428(4) . ?
C9 C10 1.375(4) . ?
C9 C11 1.443(4) . ?
C10 C12 1.493(4) . ?
C12 H12 1.0000 . ?
C12 O5 1.346(7) . ?
C7 C6 1.417(4) . ?
C7 C2 1.425(5) . ?
C6 C8 1.427(5) . ?
C6 C5 1.423(4) . ?
C8 H8 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.354(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(5) . ?
C19 H19 0.9500 . ?
C19 C14 1.383(5) . ?
C19 C18 1.390(5) . ?
C14 C15 1.376(5) . ?
C2 C3 1.379(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.382(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.366(6) . ?
C16 H16 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O5 H5A 0.8400 . ?

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
O4 Co1 O4 83.10(8) . 12_766 ?
O4 Co1 O4 79.63(9) . 6_564 ?
O4 Co1 O4 79.67(8) 12_766 6_564 ?
O4 Co1 O6 92.41(9) . . ?
O4 Co1 N1 94.04(9) . . ?
O2 Co1 O4 168.37(9) . . ?
O2 Co1 O4 92.81(8) . 12_766 ?
O2 Co1 O4 88.94(8) . 6_564 ?
O2 Co1 O6 98.28(11) . . ?
O2 Co1 N1 90.75(9) . . ?
O6 Co1 O4 165.35(9) . 6_564 ?
O6 Co1 O4 87.22(8) . 12_766 ?
O6 Co1 N1 88.80(10) . . ?
N1 Co1 O4 175.00(9) . 12_766 ?
N1 Co1 O4 103.91(9) . 6_564 ?
Co1 O4 Co1 100.04(8) . 15_565 ?
Co1 O4 Co1 95.42(7) 15_565 6_564 ?
Co1 O4 Co1 100.00(9) . 6_564 ?
C12 O4 Co1 119.21(17) . 6_564 ?
C12 O4 Co1 120.42(18) . . ?
C12 O4 Co1 117.17(17) . 15_565 ?
C7 O2 Co1 128.68(19) . . ?
Co1 O6 H6A 109.3 . . ?
Co1 O6 H6B 109.4 . . ?
H6A O6 H6B 109.3 . . ?
C9 N1 Co1 118.97(19) . . ?
C8 N1 Co1 122.5(2) . . ?
C8 N1 C9 118.3(3) . . ?
N3 N2 C13 121.0(3) . . ?
C10 N2 N3 107.0(3) . . ?
C10 N2 C13 128.4(3) . . ?
C2 O1 C1 115.1(3) . . ?
N2 N3 C14 122.4(3) . . ?
C11 N3 N2 110.7(2) . . ?
C11 N3 C14 126.7(3) . . ?
N1 C9 C11 127.1(3) . . ?
C10 C9 N1 125.4(3) . . ?
C10 C9 C11 107.4(3) . . ?
N2 C10 C9 109.7(3) . . ?
N2 C10 C12 118.9(3) . . ?
C9 C10 C12 131.3(3) . . ?
O4 C12 C10 112.4(2) . . ?
O4 C12 H12 107.5 . . ?
C10 C12 H12 107.5 . . ?
O5 C12 O4 114.1(4) . . ?
O5 C12 C10 107.4(4) . . ?
O5 C12 H12 107.5 . . ?
O3 C11 N3 123.8(3) . . ?
O3 C11 C9 131.0(3) . . ?
N3 C11 C9 105.1(3) . . ?
O2 C7 C6 124.5(3) . . ?
O2 C7 C2 117.8(3) . . ?
C6 C7 C2 117.7(3) . . ?
C7 C6 C8 124.7(3) . . ?
C7 C6 C5 118.7(3) . . ?
C5 C6 C8 116.4(3) . . ?
N1 C8 C6 127.3(3) . . ?
N1 C8 H8 116.3 . . ?
C6 C8 H8 116.3 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C14 C19 H19 120.4 . . ?
C14 C19 C18 119.2(3) . . ?
C18 C19 H19 120.4 . . ?
C19 C14 N3 118.2(3) . . ?
C15 C14 N3 121.1(3) . . ?
C15 C14 C19 120.7(3) . . ?
O1 C2 C7 114.6(3) . . ?
O1 C2 C3 124.4(3) . . ?
C3 C2 C7 121.1(3) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 O5 H5A 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 0.125 198.9 1.7 ?
2 0.000 0.750 0.875 198.9 1.7 ?
3 0.500 0.250 0.375 198.9 1.7 ?
4 0.500 0.750 0.625 198.9 1.7 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2014ncs0555z
_database_code_depnum_ccdc_archive 'CCDC 1400130'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_date             2014-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H33 Co N6 O8, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H39 Co N8 O8'
_chemical_formula_weight         842.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

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

_cell_length_a                   12.6956(4)
_cell_length_b                   14.4449(4)
_cell_length_c                   22.4981(7)
_cell_angle_alpha                77.797(2)
_cell_angle_beta                 79.842(2)
_cell_angle_gamma                72.698(3)
_cell_volume                     3821.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.1315
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50559
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10218
_reflns_number_total             17317
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         17317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+5.4720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1562
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(C72) = Uiso(C73) = Uiso(C74) = Uiso(C75) = Uiso(C76) = Uiso(C71A) =
Uiso(C73A) = Uiso(C74A) = Uiso(C75A) = Uiso(C76A) = Uiso(C71) = Uiso(C72A)
3. Others
 Fixed Sof: C71(0.5) C72(0.5) H72(0.5) C73(0.5) H73(0.5) C74(0.5) H74(0.5)
 C75(0.5) H75(0.5) C76(0.5) H76(0.5) C71A(0.5) H71A(0.5) C72A(0.5) C73A(0.5)
 H73A(0.5) C74A(0.5) H74A(0.5) C75A(0.5) H75A(0.5) C76A(0.5) H76A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C22(H22), C23(H23), C24(H24), C27(H27), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C46(H46), C53(H53),
 C54(H54), C55(H55), C56(H56), C57(H57), C60(H60), C61(H61), C62(H62), C65(H65),
  C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C71A(H71A), C73A(H73A),
 C74A(H74A), C75A(H75A), C76A(H76A)
4.b Fitted hexagon refined as free rotating group:
 C71(C72,C73,C74,C75,C76), C71A(C72A,C73A,C74A,C75A,C76A)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C32(H32A,H32B,H32C), C39(H39A,H39B,H39C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C58(H58A,H58B,H58C), C70(H70A,H70B,H70C), C82(H82A,H82B,H82C),
 C80(H80A,H80B,H80C), C84(H84A,H84B,H84C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.14570(4) 0.16756(4) 0.40842(2) 0.01409(13) Uani 1 1 d . . . . .
O1 O 0.1951(2) -0.0116(2) 0.26332(12) 0.0230(7) Uani 1 1 d . . . . .
O2 O 0.1782(2) 0.07857(19) 0.35403(12) 0.0183(6) Uani 1 1 d . . . . .
O3 O 0.1133(2) 0.26707(18) 0.46269(12) 0.0164(6) Uani 1 1 d . . . . .
O4 O 0.4958(2) 0.1008(2) 0.45065(14) 0.0290(7) Uani 1 1 d . . . . .
O5 O 0.2967(2) 0.14450(19) 0.41736(12) 0.0181(6) Uani 1 1 d . . . . .
O6 O -0.0079(2) 0.17405(19) 0.41525(12) 0.0195(6) Uani 1 1 d . . . . .
O7 O -0.1859(2) 0.2302(2) 0.40211(13) 0.0240(7) Uani 1 1 d . . . . .
O8 O 0.0942(2) 0.4572(2) 0.23727(13) 0.0259(7) Uani 1 1 d . . . . .
N1 N 0.1407(3) 0.0697(2) 0.48145(14) 0.0146(7) Uani 1 1 d . . . . .
N2 N 0.1076(3) 0.2524(2) 0.56957(15) 0.0180(7) Uani 1 1 d . . . . .
N3 N 0.1224(3) 0.1713(2) 0.61698(15) 0.0209(8) Uani 1 1 d . . . . .
N4 N 0.1443(3) 0.2705(2) 0.33801(14) 0.0155(7) Uani 1 1 d . . . . .
N5 N -0.0826(3) 0.4381(2) 0.26175(15) 0.0193(8) Uani 1 1 d . . . . .
N6 N -0.1386(3) 0.3800(2) 0.30602(15) 0.0186(8) Uani 1 1 d . . . . .
C1 C 0.1961(4) -0.0575(3) 0.2129(2) 0.0326(11) Uani 1 1 d . . . . .
H1A H 0.1972 -0.0108 0.1756 0.049 Uiso 1 1 calc GR . . . .
H1B H 0.1307 -0.0803 0.2184 0.049 Uiso 1 1 calc GR . . . .
H1C H 0.2610 -0.1122 0.2107 0.049 Uiso 1 1 calc GR . . . .
C2 C 0.1861(3) -0.0664(3) 0.32072(18) 0.0184(9) Uani 1 1 d . . . . .
C3 C 0.1873(3) -0.1640(3) 0.33252(19) 0.0226(10) Uani 1 1 d . . . . .
H3 H 0.1962 -0.1972 0.3000 0.027 Uiso 1 1 calc R . . . .
C4 C 0.1753(3) -0.2142(3) 0.39277(19) 0.0240(10) Uani 1 1 d . . . . .
H4 H 0.1766 -0.2804 0.4001 0.029 Uiso 1 1 calc R . . . .
C5 C 0.1618(3) -0.1660(3) 0.44009(19) 0.0208(9) Uani 1 1 d . . . . .
H5 H 0.1534 -0.1995 0.4800 0.025 Uiso 1 1 calc R . . . .
C6 C 0.1602(3) -0.0649(3) 0.42993(18) 0.0167(9) Uani 1 1 d . . . . .
C7 C 0.1749(3) -0.0131(3) 0.36953(17) 0.0152(8) Uani 1 1 d . . . . .
C8 C 0.1439(3) -0.0206(3) 0.48308(17) 0.0159(8) Uani 1 1 d . . . . .
H8 H 0.1350 -0.0595 0.5212 0.019 Uiso 1 1 calc R . . . .
C9 C 0.1264(3) 0.1159(3) 0.53226(17) 0.0144(8) Uani 1 1 d . . . . .
C10 C 0.1266(3) 0.0894(3) 0.59505(18) 0.0174(9) Uani 1 1 d . . . . .
C11 C 0.1144(3) 0.2172(3) 0.51668(18) 0.0160(8) Uani 1 1 d . . . . .
C12 C 0.1254(3) -0.0042(3) 0.63719(18) 0.0204(9) Uani 1 1 d . . . . .
H12A H 0.1709 -0.0131 0.6689 0.031 Uiso 1 1 calc GR . . . .
H12B H 0.1540 -0.0580 0.6148 0.031 Uiso 1 1 calc GR . . . .
H12C H 0.0506 -0.0024 0.6552 0.031 Uiso 1 1 calc GR . . . .
C13 C 0.0866(4) 0.1875(3) 0.68033(18) 0.0268(10) Uani 1 1 d . . . . .
H13A H 0.1038 0.2455 0.6855 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.1246 0.1318 0.7076 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.0078 0.1960 0.6895 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.1423(3) 0.3374(3) 0.57317(18) 0.0187(9) Uani 1 1 d . . . . .
C15 C 0.2489(4) 0.3268(3) 0.5842(2) 0.0287(11) Uani 1 1 d . . . . .
H15 H 0.2986 0.2647 0.5906 0.034 Uiso 1 1 calc R . . . .
C16 C 0.2811(4) 0.4097(3) 0.5858(2) 0.0333(12) Uani 1 1 d . . . . .
H16 H 0.3525 0.4032 0.5938 0.040 Uiso 1 1 calc R . . . .
C17 C 0.2079(4) 0.5017(3) 0.5754(2) 0.0312(11) Uani 1 1 d . . . . .
H17 H 0.2303 0.5573 0.5757 0.037 Uiso 1 1 calc R . . . .
C18 C 0.1016(4) 0.5114(3) 0.5645(2) 0.0316(11) Uani 1 1 d . . . . .
H18 H 0.0518 0.5735 0.5581 0.038 Uiso 1 1 calc R . . . .
C19 C 0.0685(4) 0.4285(3) 0.5632(2) 0.0271(10) Uani 1 1 d . . . . .
H19 H -0.0032 0.4348 0.5556 0.033 Uiso 1 1 calc R . . . .
C20 C 0.6095(3) 0.0601(3) 0.4624(2) 0.0357(12) Uani 1 1 d . . . . .
H20A H 0.6508 0.0244 0.4304 0.054 Uiso 1 1 calc GR . . . .
H20B H 0.6125 0.0163 0.5011 0.054 Uiso 1 1 calc GR . . . .
H20C H 0.6410 0.1122 0.4636 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.4790(3) 0.1616(3) 0.39556(19) 0.0207(9) Uani 1 1 d . . . . .
C22 C 0.5586(3) 0.1991(3) 0.35659(19) 0.0220(10) Uani 1 1 d . . . . .
H22 H 0.6301 0.1826 0.3674 0.026 Uiso 1 1 calc R . . . .
C23 C 0.5344(3) 0.2613(3) 0.30132(19) 0.0223(9) Uani 1 1 d . . . . .
H23 H 0.5896 0.2852 0.2753 0.027 Uiso 1 1 calc R . . . .
C24 C 0.4293(3) 0.2867(3) 0.28576(19) 0.0232(10) Uani 1 1 d . . . . .
H24 H 0.4128 0.3288 0.2491 0.028 Uiso 1 1 calc R . . . .
C25 C 0.3447(3) 0.2500(3) 0.32463(18) 0.0182(9) Uani 1 1 d . . . . .
C26 C 0.3679(3) 0.1850(3) 0.37980(18) 0.0168(9) Uani 1 1 d . . . . .
C27 C 0.2353(3) 0.2890(3) 0.30773(18) 0.0190(9) Uani 1 1 d . . . . .
H27 H 0.2279 0.3327 0.2709 0.023 Uiso 1 1 calc R . . . .
C28 C 0.0430(3) 0.3247(3) 0.31575(17) 0.0151(8) Uani 1 1 d . . . . .
C29 C 0.0288(3) 0.4111(3) 0.26777(18) 0.0175(9) Uani 1 1 d . . . . .
C30 C -0.0587(3) 0.3092(3) 0.33665(17) 0.0138(8) Uani 1 1 d . . . . .
C31 C -0.0880(3) 0.2329(3) 0.38772(18) 0.0172(9) Uani 1 1 d . . . . .
C32 C -0.2411(4) 0.3693(4) 0.2917(2) 0.0342(12) Uani 1 1 d . . . . .
H32A H -0.2901 0.4332 0.2800 0.051 Uiso 1 1 calc GR . . . .
H32B H -0.2761 0.3347 0.3271 0.051 Uiso 1 1 calc GR . . . .
H32C H -0.2247 0.3329 0.2585 0.051 Uiso 1 1 calc GR . . . .
C33 C -0.1428(3) 0.5311(3) 0.23000(19) 0.0211(9) Uani 1 1 d . . . . .
C34 C -0.1575(6) 0.6135(4) 0.2539(3) 0.064(2) Uani 1 1 d . . . . .
H34 H -0.1265 0.6096 0.2891 0.077 Uiso 1 1 calc R . . . .
C35 C -0.2185(7) 0.7030(4) 0.2257(3) 0.100(3) Uani 1 1 d . . . . .
H35 H -0.2303 0.7593 0.2425 0.120 Uiso 1 1 calc R . . . .
C36 C -0.2616(5) 0.7086(4) 0.1729(3) 0.063(2) Uani 1 1 d . . . . .
H36 H -0.3017 0.7689 0.1533 0.076 Uiso 1 1 calc R . . . .
C37 C -0.2456(4) 0.6256(3) 0.1491(2) 0.0297(11) Uani 1 1 d . . . . .
H37 H -0.2750 0.6295 0.1133 0.036 Uiso 1 1 calc R . . . .
C38 C -0.1860(3) 0.5357(3) 0.17778(19) 0.0249(10) Uani 1 1 d . . . . .
H38 H -0.1756 0.4789 0.1616 0.030 Uiso 1 1 calc R . . . .
Co2 Co 0.69496(4) 0.31970(4) 0.08951(2) 0.01594(14) Uani 1 1 d . . . . .
O9 O 0.5312(2) 0.4829(2) 0.24192(12) 0.0231(7) Uani 1 1 d . . . . .
O10 O 0.6257(2) 0.40062(19) 0.14785(12) 0.0194(6) Uani 1 1 d . . . . .
O11 O 0.7710(2) 0.22882(19) 0.03153(12) 0.0206(6) Uani 1 1 d . . . . .
O12 O 1.0005(2) 0.4218(2) 0.06701(13) 0.0282(7) Uani 1 1 d . . . . .
O13 O 0.8292(2) 0.35102(19) 0.08580(12) 0.0192(6) Uani 1 1 d . . . . .
O14 O 0.5528(2) 0.30952(19) 0.07908(12) 0.0204(6) Uani 1 1 d . . . . .
O15 O 0.3964(2) 0.2660(2) 0.09743(14) 0.0269(7) Uani 1 1 d . . . . .
O16 O 0.7356(2) 0.0162(2) 0.25213(14) 0.0302(8) Uani 1 1 d . . . . .
N7 N 0.6700(3) 0.4243(2) 0.01946(14) 0.0164(7) Uani 1 1 d . . . . .
N8 N 0.8248(3) 0.2538(2) -0.07513(15) 0.0224(8) Uani 1 1 d . . . . .
N9 N 0.8133(3) 0.3388(2) -0.11997(15) 0.0191(8) Uani 1 1 d . . . . .
N10 N 0.7228(3) 0.2083(2) 0.15483(15) 0.0170(7) Uani 1 1 d . . . . .
N11 N 0.4864(3) 0.1095(2) 0.19054(15) 0.0212(8) Uani 1 1 d . . . . .
N12 N 0.5575(3) 0.0448(2) 0.23008(16) 0.0250(9) Uani 1 1 d . . . . .
C39 C 0.4853(4) 0.5274(3) 0.2951(2) 0.0373(12) Uani 1 1 d . . . . .
H39A H 0.4077 0.5592 0.2932 0.056 Uiso 1 1 calc GR . . . .
H39B H 0.5231 0.5753 0.2967 0.056 Uiso 1 1 calc GR . . . .
H39C H 0.4944 0.4778 0.3311 0.056 Uiso 1 1 calc GR . . . .
C40 C 0.5224(3) 0.5432(3) 0.18646(19) 0.0208(9) Uani 1 1 d . . . . .
C41 C 0.4675(4) 0.6414(3) 0.1782(2) 0.0263(10) Uani 1 1 d . . . . .
H41 H 0.4344 0.6711 0.2122 0.032 Uiso 1 1 calc R . . . .
C42 C 0.4602(4) 0.6977(3) 0.1194(2) 0.0272(11) Uani 1 1 d . . . . .
H42 H 0.4235 0.7645 0.1144 0.033 Uiso 1 1 calc R . . . .
C43 C 0.5073(3) 0.6537(3) 0.06980(19) 0.0225(10) Uani 1 1 d . . . . .
H43 H 0.5013 0.6907 0.0307 0.027 Uiso 1 1 calc R . . . .
C44 C 0.5653(3) 0.5525(3) 0.07629(18) 0.0181(9) Uani 1 1 d . . . . .
C45 C 0.5742(3) 0.4950(3) 0.13527(19) 0.0180(9) Uani 1 1 d . . . . .
C46 C 0.6136(3) 0.5149(3) 0.02101(18) 0.0170(9) Uani 1 1 d . . . . .
H46 H 0.6042 0.5578 -0.0160 0.020 Uiso 1 1 calc R . . . .
C47 C 0.7220(3) 0.3845(3) -0.03302(18) 0.0169(9) Uani 1 1 d . . . . .
C48 C 0.7730(3) 0.2828(3) -0.02108(18) 0.0183(9) Uani 1 1 d . . . . .
C49 C 0.7449(3) 0.4162(3) -0.09536(18) 0.0180(9) Uani 1 1 d . . . . .
C50 C 0.7047(3) 0.5133(3) -0.13490(19) 0.0229(10) Uani 1 1 d . . . . .
H50A H 0.7632 0.5248 -0.1665 0.034 Uiso 1 1 calc GR . . . .
H50B H 0.6832 0.5644 -0.1104 0.034 Uiso 1 1 calc GR . . . .
H50C H 0.6419 0.5131 -0.1532 0.034 Uiso 1 1 calc GR . . . .
C51 C 0.8355(4) 0.3295(3) -0.18474(18) 0.0263(10) Uani 1 1 d . . . . .
H51A H 0.8993 0.2751 -0.1909 0.040 Uiso 1 1 calc GR . . . .
H51B H 0.8495 0.3889 -0.2088 0.040 Uiso 1 1 calc GR . . . .
H51C H 0.7722 0.3185 -0.1971 0.040 Uiso 1 1 calc GR . . . .
C52 C 0.9198(4) 0.1695(3) -0.08169(19) 0.0238(10) Uani 1 1 d . . . . .
C53 C 1.0252(4) 0.1812(4) -0.0926(3) 0.0505(16) Uani 1 1 d . . . . .
H53 H 1.0361 0.2433 -0.0967 0.061 Uiso 1 1 calc R . . . .
C54 C 1.1154(4) 0.0995(4) -0.0975(3) 0.0585(18) Uani 1 1 d . . . . .
H54 H 1.1872 0.1068 -0.1057 0.070 Uiso 1 1 calc R . . . .
C55 C 1.0989(5) 0.0082(4) -0.0901(2) 0.0430(14) Uani 1 1 d . . . . .
H55 H 1.1595 -0.0467 -0.0923 0.052 Uiso 1 1 calc R . . . .
C56 C 0.9938(5) -0.0024(3) -0.0796(2) 0.0420(14) Uani 1 1 d . . . . .
H56 H 0.9831 -0.0646 -0.0752 0.050 Uiso 1 1 calc R . . . .
C57 C 0.9017(4) 0.0792(3) -0.0752(2) 0.0348(12) Uani 1 1 d . . . . .
H57 H 0.8299 0.0721 -0.0681 0.042 Uiso 1 1 calc R . . . .
C58 C 1.0775(4) 0.4777(3) 0.0669(2) 0.0358(12) Uani 1 1 d . . . . .
H58A H 1.0601 0.5377 0.0379 0.054 Uiso 1 1 calc GR . . . .
H58B H 1.1518 0.4398 0.0555 0.054 Uiso 1 1 calc GR . . . .
H58C H 1.0719 0.4929 0.1070 0.054 Uiso 1 1 calc GR . . . .
C59 C 1.0032(3) 0.3416(3) 0.11237(18) 0.0191(9) Uani 1 1 d . . . . .
C60 C 1.0883(3) 0.2982(3) 0.14830(19) 0.0235(10) Uani 1 1 d . . . . .
H60 H 1.1495 0.3235 0.1421 0.028 Uiso 1 1 calc R . . . .
C61 C 1.0834(3) 0.2164(3) 0.19399(19) 0.0224(10) Uani 1 1 d . . . . .
H61 H 1.1411 0.1874 0.2179 0.027 Uiso 1 1 calc R . . . .
C62 C 0.9941(3) 0.1798(3) 0.20314(19) 0.0218(9) Uani 1 1 d . . . . .
H62 H 0.9912 0.1256 0.2336 0.026 Uiso 1 1 calc R . . . .
C63 C 0.9048(3) 0.2227(3) 0.16699(18) 0.0168(9) Uani 1 1 d . . . . .
C64 C 0.9082(3) 0.3049(3) 0.12092(18) 0.0167(9) Uani 1 1 d . . . . .
C65 C 0.8143(3) 0.1799(3) 0.18064(18) 0.0197(9) Uani 1 1 d . . . . .
H65 H 0.8209 0.1252 0.2116 0.024 Uiso 1 1 calc R . . . .
C66 C 0.6447(3) 0.1539(3) 0.17615(18) 0.0178(9) Uani 1 1 d . . . . .
C67 C 0.6568(3) 0.0669(3) 0.2228(2) 0.0218(10) Uani 1 1 d . . . . .
C68 C 0.5407(3) 0.1762(3) 0.15805(18) 0.0177(9) Uani 1 1 d . . . . .
C69 C 0.4912(3) 0.2558(3) 0.10916(19) 0.0192(9) Uani 1 1 d . . . . .
C70 C 0.3717(4) 0.1093(4) 0.1970(2) 0.0434(14) Uani 1 1 d . . . . .
H70A H 0.3651 0.0600 0.1763 0.065 Uiso 1 1 calc GR . . . .
H70B H 0.3283 0.1727 0.1794 0.065 Uiso 1 1 calc GR . . . .
H70C H 0.3450 0.0950 0.2397 0.065 Uiso 1 1 calc GR . . . .
C71_a C 0.5321(5) -0.0362(4) 0.2689(3) 0.0323(6) Uiso 0.5 1 d . . P A 1
C72_a C 0.5411(5) -0.0429(4) 0.3305(3) 0.0323(6) Uiso 0.5 1 d G . P A 1
H72_a H 0.5691 0.0018 0.3427 0.039 Uiso 0.5 1 calc R . P A 1
C73_a C 0.5084(5) -0.1164(4) 0.3738(2) 0.0323(6) Uiso 0.5 1 d G . P A 1
H73_a H 0.5144 -0.1209 0.4149 0.039 Uiso 0.5 1 calc R . P A 1
C74_a C 0.4665(5) -0.1833(4) 0.3555(2) 0.0323(6) Uiso 0.5 1 d G . P A 1
H74_a H 0.4446 -0.2325 0.3845 0.039 Uiso 0.5 1 calc R . P A 1
C75_a C 0.4575(5) -0.1766(4) 0.2940(3) 0.0323(6) Uiso 0.5 1 d G . P A 1
H75_a H 0.4295 -0.2213 0.2817 0.039 Uiso 0.5 1 calc R . P A 1
C76_a C 0.4903(5) -0.1031(5) 0.2507(2) 0.0323(6) Uiso 0.5 1 d G . P A 1
H76_a H 0.4843 -0.0986 0.2095 0.039 Uiso 0.5 1 calc R . P A 1
N15 N 0.2673(4) 0.0662(4) 0.0706(2) 0.0573(14) Uani 1 1 d . . . . .
C81 C 0.2519(4) 0.1426(4) 0.0422(2) 0.0372(12) Uani 1 1 d . . . . .
C82 C 0.2368(5) 0.2392(4) 0.0048(2) 0.0478(14) Uani 1 1 d . . . . .
H82A H 0.2688 0.2327 -0.0366 0.072 Uiso 1 1 calc GR . . . .
H82B H 0.2726 0.2771 0.0206 0.072 Uiso 1 1 calc GR . . . .
H82C H 0.1588 0.2718 0.0056 0.072 Uiso 1 1 calc GR . . . .
N14 N 0.5846(4) 0.4286(3) 0.5612(2) 0.0428(11) Uani 1 1 d . . . . .
C79 C 0.5805(4) 0.3864(3) 0.5241(2) 0.0339(12) Uani 1 1 d . . . . .
C80 C 0.5731(4) 0.3342(4) 0.4771(2) 0.0450(14) Uani 1 1 d . . . . .
H80A H 0.5408 0.3806 0.4435 0.068 Uiso 1 1 calc GR . . . .
H80B H 0.5275 0.2902 0.4939 0.068 Uiso 1 1 calc GR . . . .
H80C H 0.6462 0.2972 0.4628 0.068 Uiso 1 1 calc GR . . . .
N16 N 0.5877(4) -0.0658(3) 0.09072(19) 0.0478(12) Uani 1 1 d . . . . .
C83 C 0.5852(4) 0.0059(4) 0.0575(2) 0.0314(11) Uani 1 1 d . . . . .
C84 C 0.5810(5) 0.0970(3) 0.0145(2) 0.0420(13) Uani 1 1 d . . . . .
H84A H 0.5987 0.0832 -0.0266 0.063 Uiso 1 1 calc GR . . . .
H84B H 0.6339 0.1271 0.0224 0.063 Uiso 1 1 calc GR . . . .
H84C H 0.5077 0.1408 0.0192 0.063 Uiso 1 1 calc GR . . . .
N13 N 0.1704(5) 0.5894(4) 0.3290(2) 0.0659(16) Uani 1 1 d . . . . .
C77 C 0.2075(6) 0.5225(5) 0.3642(3) 0.0528(17) Uani 1 1 d . . . . .
C78 C 0.2542(5) 0.4395(4) 0.4093(2) 0.0548(16) Uani 1 1 d . . . . .
H78A H 0.3230 0.4008 0.3913 0.082 Uiso 1 1 calc GR . . . .
H78B H 0.2031 0.3998 0.4232 0.082 Uiso 1 1 calc GR . . . .
H78C H 0.2675 0.4629 0.4435 0.082 Uiso 1 1 calc GR . . . .
C71A_b C 0.5474(5) -0.1209(5) 0.2434(2) 0.0323(6) Uiso 0.5 1 d . . P A 2
H71A_b H 0.5752 -0.1194 0.2022 0.039 Uiso 0.5 1 calc R . P A 2
C72A_b C 0.5284(5) -0.0381(4) 0.2701(3) 0.0323(6) Uiso 0.5 1 d G . P A 2
C73A_b C 0.4868(5) -0.0405(4) 0.3317(3) 0.0323(6) Uiso 0.5 1 d G . P A 2
H73A_b H 0.4742 0.0149 0.3496 0.039 Uiso 0.5 1 calc R . P A 2
C74A_b C 0.4642(5) -0.1256(4) 0.3665(2) 0.0323(6) Uiso 0.5 1 d G . P A 2
H74A_b H 0.4364 -0.1271 0.4077 0.039 Uiso 0.5 1 calc R . P A 2
C75A_b C 0.4831(5) -0.2084(4) 0.3398(3) 0.0323(6) Uiso 0.5 1 d G . P A 2
H75A_b H 0.4679 -0.2653 0.3631 0.039 Uiso 0.5 1 calc R . P A 2
C76A_b C 0.5247(5) -0.2061(4) 0.2782(3) 0.0323(6) Uiso 0.5 1 d G . P A 2
H76A_b H 0.5374 -0.2614 0.2603 0.039 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.869(3) . ?
Co1 O3 1.985(3) . ?
Co1 O5 1.885(3) . ?
Co1 O6 1.905(3) . ?
Co1 N1 1.933(3) . ?
Co1 N4 1.929(3) . ?
O1 C1 1.426(5) . ?
O1 C2 1.370(4) . ?
O2 C7 1.307(4) . ?
O3 C11 1.274(4) . ?
O4 C20 1.436(5) . ?
O4 C21 1.369(5) . ?
O5 C26 1.308(5) . ?
O6 C31 1.275(4) . ?
O7 C31 1.238(5) . ?
O8 C29 1.240(5) . ?
N1 C8 1.285(5) . ?
N1 C9 1.401(5) . ?
N2 N3 1.399(4) . ?
N2 C11 1.369(5) . ?
N2 C14 1.443(5) . ?
N3 C10 1.359(5) . ?
N3 C13 1.464(5) . ?
N4 C27 1.304(5) . ?
N4 C28 1.407(5) . ?
N5 N6 1.398(4) . ?
N5 C29 1.374(5) . ?
N5 C33 1.440(5) . ?
N6 C30 1.372(5) . ?
N6 C32 1.452(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.375(5) . ?
C2 C7 1.434(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.351(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.424(5) . ?
C6 C7 1.416(5) . ?
C6 C8 1.428(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(5) . ?
C9 C11 1.400(5) . ?
C10 C12 1.480(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.377(6) . ?
C14 C19 1.370(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(6) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.377(6) . ?
C21 C26 1.439(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.363(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.419(6) . ?
C25 C26 1.407(5) . ?
C25 C27 1.421(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.456(5) . ?
C28 C30 1.361(5) . ?
C30 C31 1.493(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.358(6) . ?
C33 C38 1.363(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.373(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.360(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(6) . ?
C38 H38 0.9300 . ?
Co2 O10 1.869(3) . ?
Co2 O11 1.970(3) . ?
Co2 O13 1.873(3) . ?
Co2 O14 1.912(3) . ?
Co2 N7 1.937(3) . ?
Co2 N10 1.929(3) . ?
O9 C39 1.428(5) . ?
O9 C40 1.364(5) . ?
O10 C45 1.318(4) . ?
O11 C48 1.273(5) . ?
O12 C58 1.441(5) . ?
O12 C59 1.368(5) . ?
O13 C64 1.317(4) . ?
O14 C69 1.274(5) . ?
O15 C69 1.237(5) . ?
O16 C67 1.251(5) . ?
N7 C46 1.296(5) . ?
N7 C47 1.395(5) . ?
N8 N9 1.403(4) . ?
N8 C48 1.362(5) . ?
N8 C52 1.449(5) . ?
N9 C49 1.350(5) . ?
N9 C51 1.462(5) . ?
N10 C65 1.307(5) . ?
N10 C66 1.403(5) . ?
N11 N12 1.381(4) . ?
N11 C68 1.363(5) . ?
N11 C70 1.439(5) . ?
N12 C67 1.366(5) . ?
N12 C71_a 1.389(5) . ?
N12 C72A_b 1.439(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.371(6) . ?
C40 C45 1.429(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.401(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.359(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.416(5) . ?
C44 C45 1.413(5) . ?
C44 C46 1.427(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.407(5) . ?
C47 C49 1.387(5) . ?
C49 C50 1.492(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.372(7) . ?
C52 C57 1.365(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.387(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.368(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.362(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.398(6) . ?
C57 H57 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.381(6) . ?
C59 C64 1.424(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.401(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.354(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.423(5) . ?
C63 C64 1.407(5) . ?
C63 C65 1.420(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.445(5) . ?
C66 C68 1.376(5) . ?
C68 C69 1.485(5) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71_a C72_a 1.3900 . ?
C71_a C76_a 1.3900 . ?
C72_a H72_a 0.9300 . ?
C72_a C73_a 1.3900 . ?
C73_a H73_a 0.9300 . ?
C73_a C74_a 1.3900 . ?
C74_a H74_a 0.9300 . ?
C74_a C75_a 1.3900 . ?
C75_a H75_a 0.9300 . ?
C75_a C76_a 1.3900 . ?
C76_a H76_a 0.9300 . ?
N15 C81 1.132(6) . ?
C81 C82 1.446(7) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
N14 C79 1.148(6) . ?
C79 C80 1.454(7) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
N16 C83 1.139(6) . ?
C83 C84 1.452(7) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
N13 C77 1.150(7) . ?
C77 C78 1.447(8) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C71A_b H71A_b 0.9300 . ?
C71A_b C72A_b 1.3900 . ?
C71A_b C76A_b 1.3900 . ?
C72A_b C73A_b 1.3900 . ?
C73A_b H73A_b 0.9300 . ?
C73A_b C74A_b 1.3900 . ?
C74A_b H74A_b 0.9300 . ?
C74A_b C75A_b 1.3900 . ?
C75A_b H75A_b 0.9300 . ?
C75A_b C76A_b 1.3900 . ?
C76A_b H76A_b 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O3 177.09(11) . . ?
O2 Co1 O5 92.75(12) . . ?
O2 Co1 O6 89.82(12) . . ?
O2 Co1 N1 95.02(12) . . ?
O2 Co1 N4 87.72(12) . . ?
O5 Co1 O3 86.74(11) . . ?
O5 Co1 O6 168.33(11) . . ?
O5 Co1 N1 85.95(12) . . ?
O5 Co1 N4 95.69(12) . . ?
O6 Co1 O3 91.24(11) . . ?
O6 Co1 N1 82.49(12) . . ?
O6 Co1 N4 95.79(12) . . ?
N1 Co1 O3 87.81(12) . . ?
N4 Co1 O3 89.48(12) . . ?
N4 Co1 N1 176.75(14) . . ?
C2 O1 C1 117.1(3) . . ?
C7 O2 Co1 124.8(2) . . ?
C11 O3 Co1 104.5(2) . . ?
C21 O4 C20 116.0(3) . . ?
C26 O5 Co1 125.9(2) . . ?
C31 O6 Co1 132.7(3) . . ?
C8 N1 Co1 125.9(3) . . ?
C8 N1 C9 126.1(3) . . ?
C9 N1 Co1 107.9(2) . . ?
N3 N2 C14 120.1(3) . . ?
C11 N2 N3 107.0(3) . . ?
C11 N2 C14 124.7(3) . . ?
N2 N3 C13 119.0(3) . . ?
C10 N3 N2 109.5(3) . . ?
C10 N3 C13 126.0(4) . . ?
C27 N4 Co1 122.2(3) . . ?
C27 N4 C28 117.9(3) . . ?
C28 N4 Co1 119.8(3) . . ?
N6 N5 C33 120.5(3) . . ?
C29 N5 N6 111.0(3) . . ?
C29 N5 C33 125.4(3) . . ?
N5 N6 C32 117.2(3) . . ?
C30 N6 N5 106.4(3) . . ?
C30 N6 C32 127.2(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.6(4) . . ?
O1 C2 C7 114.2(3) . . ?
C3 C2 C7 121.2(4) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C8 116.7(4) . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 C8 123.0(3) . . ?
O2 C7 C2 117.0(3) . . ?
O2 C7 C6 126.4(3) . . ?
C6 C7 C2 116.6(3) . . ?
N1 C8 C6 124.1(4) . . ?
N1 C8 H8 118.0 . . ?
C6 C8 H8 118.0 . . ?
C10 C9 N1 138.1(4) . . ?
C10 C9 C11 108.4(3) . . ?
C11 C9 N1 113.4(3) . . ?
N3 C10 C9 107.0(3) . . ?
N3 C10 C12 120.8(3) . . ?
C9 C10 C12 132.1(4) . . ?
O3 C11 N2 126.3(4) . . ?
O3 C11 C9 126.0(4) . . ?
N2 C11 C9 107.7(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 120.3(4) . . ?
C19 C14 N2 118.7(4) . . ?
C19 C14 C15 121.0(4) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(4) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 119.5(4) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 C22 125.1(4) . . ?
O4 C21 C26 114.4(3) . . ?
C22 C21 C26 120.5(4) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.5(4) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C27 116.6(4) . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 C27 122.5(4) . . ?
O5 C26 C21 118.0(3) . . ?
O5 C26 C25 125.0(4) . . ?
C25 C26 C21 117.0(4) . . ?
N4 C27 C25 127.4(4) . . ?
N4 C27 H27 116.3 . . ?
C25 C27 H27 116.3 . . ?
N4 C28 C29 125.2(4) . . ?
C30 C28 N4 126.6(3) . . ?
C30 C28 C29 108.1(3) . . ?
O8 C29 N5 123.1(4) . . ?
O8 C29 C28 132.7(4) . . ?
N5 C29 C28 104.2(3) . . ?
N6 C30 C31 121.6(3) . . ?
C28 C30 N6 110.0(3) . . ?
C28 C30 C31 128.3(3) . . ?
O6 C31 C30 116.4(3) . . ?
O7 C31 O6 123.4(4) . . ?
O7 C31 C30 120.2(3) . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N5 118.6(4) . . ?
C34 C33 C38 120.9(4) . . ?
C38 C33 N5 120.6(4) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(5) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(4) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 119.2(4) . . ?
C33 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
O10 Co2 O11 176.99(11) . . ?
O10 Co2 O13 91.52(12) . . ?
O10 Co2 O14 89.39(12) . . ?
O10 Co2 N7 95.21(13) . . ?
O10 Co2 N10 89.19(12) . . ?
O13 Co2 O11 88.19(12) . . ?
O13 Co2 O14 168.05(11) . . ?
O13 Co2 N7 84.44(12) . . ?
O13 Co2 N10 96.52(13) . . ?
O14 Co2 O11 91.51(12) . . ?
O14 Co2 N7 83.61(12) . . ?
O14 Co2 N10 95.40(13) . . ?
N7 Co2 O11 87.74(12) . . ?
N10 Co2 O11 87.86(12) . . ?
N10 Co2 N7 175.47(14) . . ?
C40 O9 C39 117.0(3) . . ?
C45 O10 Co2 125.0(2) . . ?
C48 O11 Co2 105.4(2) . . ?
C59 O12 C58 116.6(3) . . ?
C64 O13 Co2 126.0(3) . . ?
C69 O14 Co2 132.7(2) . . ?
C46 N7 Co2 126.0(3) . . ?
C46 N7 C47 126.0(3) . . ?
C47 N7 Co2 107.9(2) . . ?
N9 N8 C52 120.0(3) . . ?
C48 N8 N9 107.1(3) . . ?
C48 N8 C52 125.4(3) . . ?
N8 N9 C51 119.5(3) . . ?
C49 N9 N8 109.1(3) . . ?
C49 N9 C51 126.8(3) . . ?
C65 N10 Co2 122.1(3) . . ?
C65 N10 C66 117.4(3) . . ?
C66 N10 Co2 120.6(3) . . ?
N12 N11 C70 120.6(3) . . ?
C68 N11 N12 106.8(3) . . ?
C68 N11 C70 131.4(3) . . ?
N11 N12 C71_a 123.3(4) . . ?
N11 N12 C72A_b 122.0(4) . . ?
C67 N12 N11 111.5(3) . . ?
C67 N12 C71_a 125.0(4) . . ?
C67 N12 C72A_b 126.4(4) . . ?
O9 C39 H39A 109.5 . . ?
O9 C39 H39B 109.5 . . ?
O9 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O9 C40 C41 124.8(4) . . ?
O9 C40 C45 114.2(3) . . ?
C41 C40 C45 121.0(4) . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(4) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.2(4) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(4) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C46 116.5(4) . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 C46 123.5(4) . . ?
O10 C45 C40 116.5(4) . . ?
O10 C45 C44 126.3(4) . . ?
C44 C45 C40 117.2(3) . . ?
N7 C46 C44 123.7(4) . . ?
N7 C46 H46 118.1 . . ?
C44 C46 H46 118.1 . . ?
N7 C47 C48 113.6(3) . . ?
C49 C47 N7 138.9(4) . . ?
C49 C47 C48 107.4(4) . . ?
O11 C48 N8 126.9(4) . . ?
O11 C48 C47 125.1(4) . . ?
N8 C48 C47 108.0(3) . . ?
N9 C49 C47 107.8(3) . . ?
N9 C49 C50 120.6(4) . . ?
C47 C49 C50 131.5(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N9 C51 H51A 109.5 . . ?
N9 C51 H51B 109.5 . . ?
N9 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N8 119.9(4) . . ?
C57 C52 N8 118.5(4) . . ?
C57 C52 C53 121.5(4) . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.3(5) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(5) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.1(5) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.7(5) . . ?
C57 C56 H56 119.6 . . ?
C52 C57 C56 118.4(5) . . ?
C52 C57 H57 120.8 . . ?
C56 C57 H57 120.8 . . ?
O12 C58 H58A 109.5 . . ?
O12 C58 H58B 109.5 . . ?
O12 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O12 C59 C60 124.7(4) . . ?
O12 C59 C64 114.3(3) . . ?
C60 C59 C64 121.0(4) . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.6(4) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(4) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(4) . . ?
C63 C62 H62 119.4 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 C65 123.1(4) . . ?
C65 C63 C62 117.0(4) . . ?
O13 C64 C59 117.8(4) . . ?
O13 C64 C63 124.6(4) . . ?
C63 C64 C59 117.6(3) . . ?
N10 C65 C63 127.7(4) . . ?
N10 C65 H65 116.2 . . ?
C63 C65 H65 116.2 . . ?
N10 C66 C67 126.3(3) . . ?
C68 C66 N10 126.0(4) . . ?
C68 C66 C67 107.6(3) . . ?
O16 C67 N12 122.9(4) . . ?
O16 C67 C66 132.6(4) . . ?
N12 C67 C66 104.5(3) . . ?
N11 C68 C66 109.5(3) . . ?
N11 C68 C69 122.2(3) . . ?
C66 C68 C69 128.2(4) . . ?
O14 C69 C68 116.5(3) . . ?
O15 C69 O14 122.6(4) . . ?
O15 C69 C68 120.8(4) . . ?
N11 C70 H70A 109.5 . . ?
N11 C70 H70B 109.5 . . ?
N11 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N12 C71_a C72_a 115.6(4) . . ?
N12 C71_a C76_a 124.1(4) . . ?
C72_a C71_a C76_a 120.0 . . ?
C71_a C72_a H72_a 120.0 . . ?
C71_a C72_a C73_a 120.0 . . ?
C73_a C72_a H72_a 120.0 . . ?
C72_a C73_a H73_a 120.0 . . ?
C74_a C73_a C72_a 120.0 . . ?
C74_a C73_a H73_a 120.0 . . ?
C73_a C74_a H74_a 120.0 . . ?
C73_a C74_a C75_a 120.0 . . ?
C75_a C74_a H74_a 120.0 . . ?
C74_a C75_a H75_a 120.0 . . ?
C76_a C75_a C74_a 120.0 . . ?
C76_a C75_a H75_a 120.0 . . ?
C71_a C76_a H76_a 120.0 . . ?
C75_a C76_a C71_a 120.0 . . ?
C75_a C76_a H76_a 120.0 . . ?
N15 C81 C82 177.7(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N14 C79 C80 178.9(5) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N16 C83 C84 179.0(6) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N13 C77 C78 178.9(6) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C72A_b C71A_b H71A_b 120.0 . . ?
C72A_b C71A_b C76A_b 120.0 . . ?
C76A_b C71A_b H71A_b 120.0 . . ?
C71A_b C72A_b N12 115.1(4) . . ?
C71A_b C72A_b C73A_b 120.0 . . ?
C73A_b C72A_b N12 124.9(4) . . ?
C72A_b C73A_b H73A_b 120.0 . . ?
C74A_b C73A_b C72A_b 120.0 . . ?
C74A_b C73A_b H73A_b 120.0 . . ?
C73A_b C74A_b H74A_b 120.0 . . ?
C75A_b C74A_b C73A_b 120.0 . . ?
C75A_b C74A_b H74A_b 120.0 . . ?
C74A_b C75A_b H75A_b 120.0 . . ?
C74A_b C75A_b C76A_b 120.0 . . ?
C76A_b C75A_b H75A_b 120.0 . . ?
C71A_b C76A_b H76A_b 120.0 . . ?
C75A_b C76A_b C71A_b 120.0 . . ?
C75A_b C76A_b H76A_b 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C7 C2 171.0(2) . . . . ?
Co1 O2 C7 C6 -8.4(5) . . . . ?
Co1 O3 C11 N2 172.8(3) . . . . ?
Co1 O3 C11 C9 -4.9(5) . . . . ?
Co1 O5 C26 C21 177.4(3) . . . . ?
Co1 O5 C26 C25 -2.8(5) . . . . ?
Co1 O6 C31 O7 -173.7(3) . . . . ?
Co1 O6 C31 C30 5.0(5) . . . . ?
Co1 N1 C8 C6 4.9(5) . . . . ?
Co1 N1 C9 C10 -172.4(4) . . . . ?
Co1 N1 C9 C11 3.0(4) . . . . ?
Co1 N4 C27 C25 -9.7(6) . . . . ?
Co1 N4 C28 C29 172.5(3) . . . . ?
Co1 N4 C28 C30 -4.2(5) . . . . ?
O1 C2 C3 C4 -178.7(4) . . . . ?
O1 C2 C7 O2 -2.2(5) . . . . ?
O1 C2 C7 C6 177.2(3) . . . . ?
O2 Co1 O5 C26 82.1(3) . . . . ?
O3 Co1 O5 C26 -95.0(3) . . . . ?
O4 C21 C22 C23 -179.5(4) . . . . ?
O4 C21 C26 O5 -2.3(5) . . . . ?
O4 C21 C26 C25 177.8(3) . . . . ?
O5 Co1 O2 C7 96.1(3) . . . . ?
O6 Co1 O2 C7 -72.5(3) . . . . ?
O6 Co1 O5 C26 -175.3(5) . . . . ?
N1 Co1 O2 C7 10.0(3) . . . . ?
N1 Co1 O5 C26 177.0(3) . . . . ?
N1 C9 C10 N3 171.6(4) . . . . ?
N1 C9 C10 C12 -11.5(8) . . . . ?
N1 C9 C11 O3 1.5(6) . . . . ?
N1 C9 C11 N2 -176.5(3) . . . . ?
N2 N3 C10 C9 6.2(4) . . . . ?
N2 N3 C10 C12 -171.1(3) . . . . ?
N2 C14 C15 C16 178.2(4) . . . . ?
N2 C14 C19 C18 -177.9(4) . . . . ?
N3 N2 C11 O3 -174.5(4) . . . . ?
N3 N2 C11 C9 3.5(4) . . . . ?
N3 N2 C14 C15 52.7(5) . . . . ?
N3 N2 C14 C19 -129.6(4) . . . . ?
N4 Co1 O2 C7 -168.3(3) . . . . ?
N4 Co1 O5 C26 -5.9(3) . . . . ?
N4 C28 C29 O8 -1.5(7) . . . . ?
N4 C28 C29 N5 179.9(3) . . . . ?
N4 C28 C30 N6 176.7(3) . . . . ?
N4 C28 C30 C31 0.6(7) . . . . ?
N5 N6 C30 C28 3.7(4) . . . . ?
N5 N6 C30 C31 -180.0(3) . . . . ?
N5 C33 C34 C35 -177.5(6) . . . . ?
N5 C33 C38 C37 178.5(4) . . . . ?
N6 N5 C29 O8 -173.6(4) . . . . ?
N6 N5 C29 C28 5.2(4) . . . . ?
N6 N5 C33 C34 90.8(6) . . . . ?
N6 N5 C33 C38 -87.8(5) . . . . ?
N6 C30 C31 O6 -176.2(3) . . . . ?
N6 C30 C31 O7 2.5(6) . . . . ?
C1 O1 C2 C3 5.6(6) . . . . ?
C1 O1 C2 C7 -174.3(3) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C2 C7 O2 177.9(4) . . . . ?
C3 C2 C7 C6 -2.7(6) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C4 C5 C6 C8 179.1(4) . . . . ?
C5 C6 C7 O2 -178.0(4) . . . . ?
C5 C6 C7 C2 2.6(5) . . . . ?
C5 C6 C8 N1 179.8(4) . . . . ?
C7 C2 C3 C4 1.3(6) . . . . ?
C7 C6 C8 N1 0.2(6) . . . . ?
C8 N1 C9 C10 11.1(7) . . . . ?
C8 N1 C9 C11 -173.5(4) . . . . ?
C8 C6 C7 O2 1.6(6) . . . . ?
C8 C6 C7 C2 -177.7(4) . . . . ?
C9 N1 C8 C6 -179.1(3) . . . . ?
C10 C9 C11 O3 178.2(4) . . . . ?
C10 C9 C11 N2 0.2(4) . . . . ?
C11 N2 N3 C10 -6.1(4) . . . . ?
C11 N2 N3 C13 -161.6(3) . . . . ?
C11 N2 C14 C15 -91.6(5) . . . . ?
C11 N2 C14 C19 86.1(5) . . . . ?
C11 C9 C10 N3 -4.0(4) . . . . ?
C11 C9 C10 C12 173.0(4) . . . . ?
C13 N3 C10 C9 159.6(4) . . . . ?
C13 N3 C10 C12 -17.8(6) . . . . ?
C14 N2 N3 C10 -156.1(3) . . . . ?
C14 N2 N3 C13 48.5(5) . . . . ?
C14 N2 C11 O3 -26.3(6) . . . . ?
C14 N2 C11 C9 151.7(4) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C15 C14 C19 C18 -0.3(7) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C17 C18 C19 C14 0.4(7) . . . . ?
C19 C14 C15 C16 0.5(7) . . . . ?
C20 O4 C21 C22 -11.9(6) . . . . ?
C20 O4 C21 C26 168.0(4) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C22 C21 C26 O5 177.5(4) . . . . ?
C22 C21 C26 C25 -2.3(6) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C23 C24 C25 C27 173.4(4) . . . . ?
C24 C25 C26 O5 -177.3(4) . . . . ?
C24 C25 C26 C21 2.5(6) . . . . ?
C24 C25 C27 N4 -175.9(4) . . . . ?
C26 C21 C22 C23 0.6(6) . . . . ?
C26 C25 C27 N4 -1.6(7) . . . . ?
C27 N4 C28 C29 -11.0(6) . . . . ?
C27 N4 C28 C30 172.3(4) . . . . ?
C27 C25 C26 O5 8.6(6) . . . . ?
C27 C25 C26 C21 -171.6(4) . . . . ?
C28 N4 C27 C25 173.9(4) . . . . ?
C28 C30 C31 O6 -0.6(6) . . . . ?
C28 C30 C31 O7 178.1(4) . . . . ?
C29 N5 N6 C30 -5.7(4) . . . . ?
C29 N5 N6 C32 -154.9(4) . . . . ?
C29 N5 C33 C34 -67.8(6) . . . . ?
C29 N5 C33 C38 113.5(5) . . . . ?
C29 C28 C30 N6 -0.5(4) . . . . ?
C29 C28 C30 C31 -176.6(4) . . . . ?
C30 C28 C29 O8 175.8(4) . . . . ?
C30 C28 C29 N5 -2.8(4) . . . . ?
C32 N6 C30 C28 148.8(4) . . . . ?
C32 N6 C30 C31 -34.8(6) . . . . ?
C33 N5 N6 C30 -167.1(3) . . . . ?
C33 N5 N6 C32 43.7(5) . . . . ?
C33 N5 C29 O8 -13.3(6) . . . . ?
C33 N5 C29 C28 165.5(3) . . . . ?
C33 C34 C35 C36 -1.6(12) . . . . ?
C34 C33 C38 C37 -0.1(7) . . . . ?
C34 C35 C36 C37 1.1(12) . . . . ?
C35 C36 C37 C38 -0.1(10) . . . . ?
C36 C37 C38 C33 -0.4(7) . . . . ?
C38 C33 C34 C35 1.1(10) . . . . ?
Co2 O10 C45 C40 177.5(3) . . . . ?
Co2 O10 C45 C44 -2.4(5) . . . . ?
Co2 O11 C48 N8 174.6(3) . . . . ?
Co2 O11 C48 C47 -4.7(5) . . . . ?
Co2 O13 C64 C59 -178.1(3) . . . . ?
Co2 O13 C64 C63 0.9(5) . . . . ?
Co2 O14 C69 O15 174.1(3) . . . . ?
Co2 O14 C69 C68 -8.5(6) . . . . ?
Co2 N7 C46 C44 3.3(6) . . . . ?
Co2 N7 C47 C48 1.9(4) . . . . ?
Co2 N7 C47 C49 -173.6(4) . . . . ?
Co2 N10 C65 C63 0.4(6) . . . . ?
Co2 N10 C66 C67 177.3(3) . . . . ?
Co2 N10 C66 C68 -5.5(5) . . . . ?
O9 C40 C41 C42 -178.6(4) . . . . ?
O9 C40 C45 O10 -1.7(5) . . . . ?
O9 C40 C45 C44 178.2(3) . . . . ?
O10 Co2 O13 C64 88.3(3) . . . . ?
O11 Co2 O13 C64 -88.7(3) . . . . ?
O12 C59 C60 C61 179.7(4) . . . . ?
O12 C59 C64 O13 -0.7(5) . . . . ?
O12 C59 C64 C63 -179.8(3) . . . . ?
O13 Co2 O10 C45 88.9(3) . . . . ?
O14 Co2 O10 C45 -79.2(3) . . . . ?
O14 Co2 O13 C64 -177.4(5) . . . . ?
N7 Co2 O10 C45 4.3(3) . . . . ?
N7 Co2 O13 C64 -176.6(3) . . . . ?
N7 C47 C48 O11 2.1(6) . . . . ?
N7 C47 C48 N8 -177.3(3) . . . . ?
N7 C47 C49 N9 171.7(4) . . . . ?
N7 C47 C49 C50 -10.6(8) . . . . ?
N8 N9 C49 C47 6.9(4) . . . . ?
N8 N9 C49 C50 -171.1(3) . . . . ?
N8 C52 C53 C54 178.6(5) . . . . ?
N8 C52 C57 C56 -177.9(4) . . . . ?
N9 N8 C48 O11 -174.9(4) . . . . ?
N9 N8 C48 C47 4.5(4) . . . . ?
N9 N8 C52 C53 51.9(6) . . . . ?
N9 N8 C52 C57 -129.8(4) . . . . ?
N10 Co2 O10 C45 -174.6(3) . . . . ?
N10 Co2 O13 C64 -1.0(3) . . . . ?
N10 C66 C67 O16 -4.7(8) . . . . ?
N10 C66 C67 N12 176.3(4) . . . . ?
N10 C66 C68 N11 -177.2(4) . . . . ?
N10 C66 C68 C69 5.7(7) . . . . ?
N11 N12 C67 O16 -177.4(4) . . . . ?
N11 N12 C67 C66 1.7(5) . . . . ?
N11 N12 C71_a C72_a -126.4(4) . . . . ?
N11 N12 C71_a C76_a 47.8(6) . . . . ?
N11 N12 C72A_b C71A_b 82.8(5) . . . . ?
N11 N12 C72A_b C73A_b -98.7(5) . . . . ?
N11 C68 C69 O14 -175.3(4) . . . . ?
N11 C68 C69 O15 2.2(6) . . . . ?
N12 N11 C68 C66 0.5(4) . . . . ?
N12 N11 C68 C69 177.8(3) . . . . ?
N12 C71_a C72_a C73_a 174.4(5) . . . . ?
N12 C71_a C76_a C75_a -173.9(6) . . . . ?
N12 C72A_b C73A_b C74A_b -178.4(6) . . . . ?
C39 O9 C40 C41 -3.9(6) . . . . ?
C39 O9 C40 C45 177.4(4) . . . . ?
C40 C41 C42 C43 0.9(7) . . . . ?
C41 C40 C45 O10 179.5(4) . . . . ?
C41 C40 C45 C44 -0.6(6) . . . . ?
C41 C42 C43 C44 -1.2(7) . . . . ?
C42 C43 C44 C45 0.6(6) . . . . ?
C42 C43 C44 C46 -178.5(4) . . . . ?
C43 C44 C45 O10 -179.8(4) . . . . ?
C43 C44 C45 C40 0.3(6) . . . . ?
C43 C44 C46 N7 179.4(4) . . . . ?
C45 C40 C41 C42 0.1(6) . . . . ?
C45 C44 C46 N7 0.3(6) . . . . ?
C46 N7 C47 C48 -177.3(4) . . . . ?
C46 N7 C47 C49 7.2(7) . . . . ?
C46 C44 C45 O10 -0.8(6) . . . . ?
C46 C44 C45 C40 179.3(4) . . . . ?
C47 N7 C46 C44 -177.7(4) . . . . ?
C48 N8 N9 C49 -7.2(4) . . . . ?
C48 N8 N9 C51 -164.8(3) . . . . ?
C48 N8 C52 C53 -94.1(6) . . . . ?
C48 N8 C52 C57 84.3(5) . . . . ?
C48 C47 C49 N9 -4.0(4) . . . . ?
C48 C47 C49 C50 173.7(4) . . . . ?
C49 C47 C48 O11 179.0(4) . . . . ?
C49 C47 C48 N8 -0.4(4) . . . . ?
C51 N9 C49 C47 162.4(4) . . . . ?
C51 N9 C49 C50 -15.6(6) . . . . ?
C52 N8 N9 C49 -158.7(3) . . . . ?
C52 N8 N9 C51 43.7(5) . . . . ?
C52 N8 C48 O11 -25.4(7) . . . . ?
C52 N8 C48 C47 154.1(4) . . . . ?
C52 C53 C54 C55 -1.4(9) . . . . ?
C53 C52 C57 C56 0.4(7) . . . . ?
C53 C54 C55 C56 1.7(9) . . . . ?
C54 C55 C56 C57 -0.9(8) . . . . ?
C55 C56 C57 C52 -0.1(7) . . . . ?
C57 C52 C53 C54 0.3(8) . . . . ?
C58 O12 C59 C60 -15.5(6) . . . . ?
C58 O12 C59 C64 164.0(4) . . . . ?
C59 C60 C61 C62 -0.2(6) . . . . ?
C60 C59 C64 O13 178.8(4) . . . . ?
C60 C59 C64 C63 -0.3(6) . . . . ?
C60 C61 C62 C63 0.2(6) . . . . ?
C61 C62 C63 C64 -0.2(6) . . . . ?
C61 C62 C63 C65 -179.1(4) . . . . ?
C62 C63 C64 O13 -178.7(4) . . . . ?
C62 C63 C64 C59 0.3(6) . . . . ?
C62 C63 C65 N10 178.1(4) . . . . ?
C64 C59 C60 C61 0.3(6) . . . . ?
C64 C63 C65 N10 -0.8(7) . . . . ?
C65 N10 C66 C67 -2.2(6) . . . . ?
C65 N10 C66 C68 175.0(4) . . . . ?
C65 C63 C64 O13 0.1(6) . . . . ?
C65 C63 C64 C59 179.1(4) . . . . ?
C66 N10 C65 C63 179.9(4) . . . . ?
C66 C68 C69 O14 1.5(6) . . . . ?
C66 C68 C69 O15 178.9(4) . . . . ?
C67 N12 C71_a C72_a 58.5(6) . . . . ?
C67 N12 C71_a C76_a -127.4(5) . . . . ?
C67 N12 C72A_b C71A_b -92.8(5) . . . . ?
C67 N12 C72A_b C73A_b 85.7(6) . . . . ?
C67 C66 C68 N11 0.5(5) . . . . ?
C67 C66 C68 C69 -176.6(4) . . . . ?
C68 N11 N12 C67 -1.4(5) . . . . ?
C68 N11 N12 C71_a -177.2(4) . . . . ?
C68 N11 N12 C72A_b -177.7(4) . . . . ?
C68 C66 C67 O16 177.6(5) . . . . ?
C68 C66 C67 N12 -1.3(5) . . . . ?
C70 N11 N12 C67 -170.2(4) . . . . ?
C70 N11 N12 C71_a 14.1(7) . . . . ?
C70 N11 N12 C72A_b 13.6(7) . . . . ?
C70 N11 C68 C66 167.6(5) . . . . ?
C70 N11 C68 C69 -15.1(7) . . . . ?
C71_a N12 C67 O16 -1.7(7) . . . . ?
C71_a N12 C67 C66 177.4(5) . . . . ?
C71_a N12 C72A_b C71A_b -81(19) . . . . ?
C71_a N12 C72A_b C73A_b 98(20) . . . . ?
C71_a C72_a C73_a C74_a 0.0 . . . . ?
C72_a C71_a C76_a C75_a 0.0 . . . . ?
C72_a C73_a C74_a C75_a 0.0 . . . . ?
C73_a C74_a C75_a C76_a 0.0 . . . . ?
C74_a C75_a C76_a C71_a 0.0 . . . . ?
C76_a C71_a C72_a C73_a 0.0 . . . . ?
C71A_b C72A_b C73A_b C74A_b 0.0 . . . . ?
C72A_b N12 C67 O16 -1.4(7) . . . . ?
C72A_b N12 C67 C66 177.7(5) . . . . ?
C72A_b N12 C71_a C72_a -110(20) . . . . ?
C72A_b N12 C71_a C76_a 65(19) . . . . ?
C72A_b C71A_b C76A_b C75A_b 0.0 . . . . ?
C72A_b C73A_b C74A_b C75A_b 0.0 . . . . ?
C73A_b C74A_b C75A_b C76A_b 0.0 . . . . ?
C74A_b C75A_b C76A_b C71A_b 0.0 . . . . ?
C76A_b C71A_b C72A_b N12 178.5(5) . . . . ?
C76A_b C71A_b C72A_b C73A_b 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1400131'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_date             2015-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H58 N9 Ni2 O10, 2(Cl0.5 O2), 2(C H4 O)'
_chemical_formula_sum            'C60 H66 Cl N9 Ni2 O16'
_chemical_formula_weight         1322.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'

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

_cell_length_a                   27.0155(19)
_cell_length_b                   13.5650(9)
_cell_length_c                   36.028(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.0327(8)
_cell_angle_gamma                90
_cell_volume                     13103.5(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5520
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            148453
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.579
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11080
_reflns_number_total             14748
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.801
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         14748
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1380P)²+18.0900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2176
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O15-Cl1
 1.43 with sigma of 0.02
 Cl1-O16
 1.43 with sigma of 0.02
 Cl1-O18
 1.43 with sigma of 0.02
 Cl1-O17
 1.43 with sigma of 0.02
 O10-H10
 0.85 with sigma of 0.01
 O11-C59
 1.43 with sigma of 0.02
 N3-C14
 1.43 with sigma of 0.02
 C14A-N3
 1.43 with sigma of 0.02
 O17-Cl1
 1.43 with sigma of 0.02
 Cl1-O17A
 1.43 with sigma of 0.02
 O18A-Cl1
 1.43 with sigma of 0.02
 O18-Cl1
 1.43 with sigma of 0.02
 O16A-Cl1
 1.43 with sigma of 0.02
 O16-Cl1
 1.43 with sigma of 0.02
 Cl1-O15
 1.43 with sigma of 0.02
 Cl1-O15A
 1.43 with sigma of 0.02
 C58-H10
 1.872968 with sigma of 0.02
 Ni1-H10
 2.658743 with sigma of 0.02
3. Rigid bond restraints
 O17, Cl1, O15, O16, O18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O12, C60, O11, C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O13, O14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O17 \\sim Cl1 \\sim O15 \\sim O16 \\sim O18: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
O12 \\sim C60 \\sim C59 \\sim O11: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O13 \\sim Cl2 \\sim O14: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
5. Rigid body (RIGU) restrains
 O17, Cl1, O15, O16, O18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12, C60, C59, O11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, Cl2, O14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C15(0.5) H15(0.5) C14(0.5) C19(0.5) H19(0.5) C18(0.5) H18(0.5)
 C17(0.5) H17(0.5) C16(0.5) H16(0.5) Cl1(0.5) O15(0.25) O16(0.25) O17(0.25)
 O18(0.25) C14A(0.5) C15A(0.5) H15A(0.5) C16A(0.5) H16A(0.5) C17A(0.5)
 H17A(0.5) C18A(0.5) H18A(0.5) C19A(0.5) H19A(0.5) O16A(0.25) O17A(0.25)
 O18A(0.25) O15A(0.25)
7.a Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C39(H39A,H39B,H39C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C15(H15), C19(H19), C18(H18), C17(H17),
 C16(H16), C22(H22), C23(H23), C24(H24), C27(H27), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C46(H46), C53(H53),
 C54(H54), C55(H55), C56(H56), C57(H57), C15A(H15A), C16A(H16A), C17A(H17A),
 C18A(H18A), C19A(H19A)
7.c Fitted hexagon refined as free rotating group:
 C15(C14,C19,C18,C17,C16), C14A(C15A,C16A,C17A,C18A,C19A)
7.d Tetrahedral OH refined with riding coordinates:
 O11(H11)
7.e Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C)
7.f Idealised tetrahedral OH refined as rotating group:
 O12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.65530(2) 0.54003(3) 0.60118(2) 0.03044(13) Uani 1 1 d D . . . .
Ni2 Ni 0.66649(2) 0.36164(3) 0.54901(2) 0.03027(13) Uani 1 1 d . . . . .
O1 O 0.54256(9) 0.5309(2) 0.47866(7) 0.0429(6) Uani 1 1 d . . . . .
O2 O 0.61300(8) 0.4223(2) 0.51323(6) 0.0344(5) Uani 1 1 d . . . . .
O3 O 0.72616(9) 0.2873(2) 0.58246(7) 0.0390(6) Uani 1 1 d . . . . .
O4 O 0.61288(9) 0.2359(2) 0.55907(7) 0.0391(6) Uani 1 1 d . . . . .
O5 O 0.63474(8) 0.40028(19) 0.59374(6) 0.0337(5) Uani 1 1 d . . . . .
O6 O 0.66854(9) 0.6902(2) 0.61230(7) 0.0374(5) Uani 1 1 d . . . . .
O7 O 0.73916(9) 0.5083(2) 0.49757(7) 0.0383(6) Uani 1 1 d . . . . .
O8 O 0.70018(8) 0.50060(18) 0.56147(6) 0.0309(5) Uani 1 1 d . . . . .
O9 O 0.72026(10) 0.6676(2) 0.70105(7) 0.0452(6) Uani 1 1 d . . . . .
O10 O 0.60279(9) 0.5809(2) 0.55587(7) 0.0377(5) Uani 1 1 d D . . . .
H10 H 0.5955(12) 0.542(2) 0.5375(7) 0.057 Uiso 1 1 d DR . . . .
N1 N 0.69876(10) 0.3068(2) 0.50570(8) 0.0314(6) Uani 1 1 d . . . . .
N2 N 0.82498(11) 0.2210(2) 0.53432(9) 0.0387(7) Uani 1 1 d . . . . .
N3 N 0.80279(12) 0.2265(3) 0.56733(9) 0.0480(8) Uani 1 1 d D . . . .
N4 N 0.60224(10) 0.5541(2) 0.63830(8) 0.0348(6) Uani 1 1 d . . . . .
N5 N 0.59944(13) 0.8033(3) 0.67604(10) 0.0493(8) Uani 1 1 d . . . . .
N6 N 0.63796(12) 0.8027(3) 0.65282(9) 0.0436(7) Uani 1 1 d . . . . .
N7 N 0.71654(11) 0.5105(2) 0.64026(8) 0.0354(6) Uani 1 1 d . . . . .
N8 N 0.67970(13) 0.4393(3) 0.72998(9) 0.0440(7) Uani 1 1 d . . . . .
N9 N 0.69531(12) 0.5388(2) 0.73730(8) 0.0392(7) Uani 1 1 d . . . . .
C1 C 0.50377(13) 0.5923(3) 0.46010(12) 0.0463(9) Uani 1 1 d . . . . .
H1A H 0.5172 0.6319 0.4409 0.069 Uiso 1 1 calc R . . . .
H1B H 0.4911 0.6361 0.4784 0.069 Uiso 1 1 calc R . . . .
H1C H 0.4766 0.5508 0.4483 0.069 Uiso 1 1 calc R . . . .
C2 C 0.56559(12) 0.4675(3) 0.45627(10) 0.0372(8) Uani 1 1 d . . . . .
C3 C 0.55386(14) 0.4587(3) 0.41817(11) 0.0436(9) Uani 1 1 d . . . . .
H3 H 0.5272 0.4962 0.4056 0.052 Uiso 1 1 calc R . . . .
C4 C 0.58159(16) 0.3937(4) 0.39764(11) 0.0511(10) Uani 1 1 d . . . . .
H4 H 0.5728 0.3858 0.3715 0.061 Uiso 1 1 calc R . . . .
C5 C 0.62091(16) 0.3429(3) 0.41577(11) 0.0451(9) Uani 1 1 d . . . . .
H5 H 0.6399 0.3011 0.4018 0.054 Uiso 1 1 calc R . . . .
C6 C 0.63435(13) 0.3509(3) 0.45522(10) 0.0367(8) Uani 1 1 d . . . . .
C7 C 0.60555(12) 0.4118(3) 0.47698(9) 0.0348(7) Uani 1 1 d . . . . .
C8 C 0.67985(13) 0.3030(3) 0.47077(10) 0.0351(7) Uani 1 1 d . . . . .
H8 H 0.6974 0.2659 0.4542 0.042 Uiso 1 1 calc R . . . .
C9 C 0.74595(13) 0.2682(3) 0.51940(10) 0.0344(7) Uani 1 1 d . . . . .
C10 C 0.75529(13) 0.2628(3) 0.55922(10) 0.0384(8) Uani 1 1 d . . . . .
C11 C 0.78953(13) 0.2444(3) 0.50503(10) 0.0364(7) Uani 1 1 d . . . . .
C12 C 0.80349(14) 0.2422(3) 0.46581(10) 0.0420(8) Uani 1 1 d . . . . .
H12A H 0.8318 0.2864 0.4641 0.063 Uiso 1 1 calc R . . . .
H12B H 0.7750 0.2639 0.4482 0.063 Uiso 1 1 calc R . . . .
H12C H 0.8127 0.1749 0.4596 0.063 Uiso 1 1 calc R . . . .
C13 C 0.8647(2) 0.1521(5) 0.52973(17) 0.0813(18) Uani 1 1 d . . . . .
H13A H 0.8720 0.1126 0.5525 0.122 Uiso 1 1 calc R . . . .
H13B H 0.8946 0.1885 0.5251 0.122 Uiso 1 1 calc R . . . .
H13C H 0.8543 0.1086 0.5085 0.122 Uiso 1 1 calc R . . . .
C15_a C 0.8356(3) 0.2977(5) 0.6307(2) 0.065(3) Uiso 0.5 1 d . . . A 1
H15_a H 0.8194 0.3590 0.6251 0.078 Uiso 0.5 1 calc R . . A 1
C14_a C 0.8312(3) 0.2223(6) 0.60438(16) 0.048(7) Uiso 0.5 1 d DG . . A 1
C19_a C 0.8549(3) 0.1326(5) 0.61259(17) 0.049(3) Uiso 0.5 1 d G . . A 1
H19_a H 0.8519 0.0811 0.5946 0.058 Uiso 0.5 1 calc R . . A 1
C18_a C 0.8830(3) 0.1183(4) 0.64713(18) 0.046(2) Uiso 0.5 1 d G . . A 1
H18_a H 0.8992 0.0569 0.6527 0.056 Uiso 0.5 1 calc R . . A 1
C17_a C 0.8874(2) 0.1936(5) 0.67347(14) 0.0486(19) Uiso 0.5 1 d G . . A 1
H17_a H 0.9066 0.1838 0.6971 0.058 Uiso 0.5 1 calc R . . A 1
C16_a C 0.8637(3) 0.2834(5) 0.66526(19) 0.079(3) Uiso 0.5 1 d G . . A 1
H16_a H 0.8668 0.3349 0.6833 0.095 Uiso 0.5 1 calc R . . A 1
C20 C 0.59293(18) 0.1661(4) 0.53192(14) 0.0580(12) Uani 1 1 d . . . . .
H20A H 0.5576 0.1806 0.5243 0.087 Uiso 1 1 calc R . . . .
H20B H 0.5962 0.0996 0.5426 0.087 Uiso 1 1 calc R . . . .
H20C H 0.6112 0.1698 0.5101 0.087 Uiso 1 1 calc R . . . .
C21 C 0.58291(13) 0.2608(3) 0.58662(10) 0.0362(8) Uani 1 1 d . . . . .
C22 C 0.54437(14) 0.2029(3) 0.59646(11) 0.0438(9) Uani 1 1 d . . . . .
H22 H 0.5372 0.1408 0.5849 0.053 Uiso 1 1 calc R . . . .
C23 C 0.51586(15) 0.2383(3) 0.62420(12) 0.0497(10) Uani 1 1 d . . . . .
H23 H 0.4894 0.1994 0.6314 0.060 Uiso 1 1 calc R . . . .
C24 C 0.52633(14) 0.3286(3) 0.64080(11) 0.0438(9) Uani 1 1 d . . . . .
H24 H 0.5068 0.3511 0.6593 0.053 Uiso 1 1 calc R . . . .
C25 C 0.56585(12) 0.3894(3) 0.63089(9) 0.0352(7) Uani 1 1 d . . . . .
C26 C 0.59532(12) 0.3526(3) 0.60387(9) 0.0346(7) Uani 1 1 d . . . . .
C27 C 0.57153(12) 0.4869(3) 0.64743(9) 0.0359(8) Uani 1 1 d . . . . .
H27 H 0.5513 0.5029 0.6664 0.043 Uiso 1 1 calc R . . . .
C28 C 0.60500(13) 0.6507(3) 0.65202(10) 0.0359(8) Uani 1 1 d . . . . .
C29 C 0.58052(15) 0.7081(3) 0.67596(11) 0.0462(9) Uani 1 1 d . . . . .
C30 C 0.64127(13) 0.7131(3) 0.63707(10) 0.0365(8) Uani 1 1 d . . . . .
C31 C 0.53789(19) 0.6834(4) 0.69722(15) 0.0629(13) Uani 1 1 d . . . . .
H31A H 0.5503 0.6468 0.7199 0.094 Uiso 1 1 calc R . . . .
H31B H 0.5136 0.6430 0.6815 0.094 Uiso 1 1 calc R . . . .
H31C H 0.5219 0.7444 0.7041 0.094 Uiso 1 1 calc R . . . .
C32 C 0.6088(2) 0.8605(4) 0.71068(14) 0.0700(15) Uani 1 1 d . . . . .
H32A H 0.6377 0.8333 0.7264 0.105 Uiso 1 1 calc R . . . .
H32B H 0.5795 0.8572 0.7242 0.105 Uiso 1 1 calc R . . . .
H32C H 0.6153 0.9294 0.7047 0.105 Uiso 1 1 calc R . . . .
C33 C 0.66514(15) 0.8919(3) 0.64577(10) 0.0416(8) Uani 1 1 d . . . . .
C34 C 0.64047(18) 0.9807(4) 0.63675(14) 0.0567(11) Uani 1 1 d . . . . .
H34 H 0.6052 0.9841 0.6352 0.068 Uiso 1 1 calc R . . . .
C35 C 0.66739(19) 1.0629(4) 0.63010(14) 0.0574(11) Uani 1 1 d . . . . .
H35 H 0.6507 1.1234 0.6239 0.069 Uiso 1 1 calc R . . . .
C36 C 0.71980(19) 1.0583(3) 0.63235(12) 0.0543(11) Uani 1 1 d . . . . .
H36 H 0.7385 1.1154 0.6278 0.065 Uiso 1 1 calc R . . . .
C37 C 0.74389(17) 0.9689(3) 0.64137(13) 0.0513(10) Uani 1 1 d . . . . .
H37 H 0.7792 0.9654 0.6432 0.062 Uiso 1 1 calc R . . . .
C38 C 0.71645(15) 0.8844(3) 0.64772(11) 0.0442(9) Uani 1 1 d . . . . .
H38 H 0.7327 0.8232 0.6533 0.053 Uiso 1 1 calc R . . . .
C39 C 0.76039(17) 0.5043(3) 0.46312(11) 0.0466(9) Uani 1 1 d . . . . .
H39A H 0.7348 0.4840 0.4429 0.070 Uiso 1 1 calc R . . . .
H39B H 0.7878 0.4565 0.4654 0.070 Uiso 1 1 calc R . . . .
H39C H 0.7731 0.5695 0.4575 0.070 Uiso 1 1 calc R . . . .
C40 C 0.77140(13) 0.5240(3) 0.52964(10) 0.0344(7) Uani 1 1 d . . . . .
C41 C 0.82220(14) 0.5434(3) 0.53035(12) 0.0424(9) Uani 1 1 d . . . . .
H41 H 0.8369 0.5440 0.5077 0.051 Uiso 1 1 calc R . . . .
C42 C 0.85184(14) 0.5621(3) 0.56458(12) 0.0478(9) Uani 1 1 d . . . . .
H42 H 0.8865 0.5749 0.5650 0.057 Uiso 1 1 calc R . . . .
C43 C 0.83060(13) 0.5620(3) 0.59745(11) 0.0416(8) Uani 1 1 d . . . . .
H43 H 0.8506 0.5772 0.6203 0.050 Uiso 1 1 calc R . . . .
C44 C 0.77916(12) 0.5393(3) 0.59776(10) 0.0332(7) Uani 1 1 d . . . . .
C45 C 0.74836(12) 0.5204(3) 0.56341(10) 0.0316(7) Uani 1 1 d . . . . .
C46 C 0.76185(13) 0.5279(3) 0.63413(10) 0.0352(7) Uani 1 1 d . . . . .
H46 H 0.7861 0.5339 0.6554 0.042 Uiso 1 1 calc R . . . .
C47 C 0.70839(13) 0.4985(3) 0.67844(9) 0.0365(8) Uani 1 1 d . . . . .
C48 C 0.71034(12) 0.5810(3) 0.70467(9) 0.0373(8) Uani 1 1 d . . . . .
C49 C 0.69169(15) 0.4165(3) 0.69461(10) 0.0426(9) Uani 1 1 d . . . . .
C50 C 0.6862(2) 0.3129(3) 0.67986(12) 0.0584(12) Uani 1 1 d . . . . .
H50A H 0.7119 0.2710 0.6934 0.088 Uiso 1 1 calc R . . . .
H50B H 0.6901 0.3127 0.6532 0.088 Uiso 1 1 calc R . . . .
H50C H 0.6532 0.2876 0.6834 0.088 Uiso 1 1 calc R . . . .
C51 C 0.6935(3) 0.3717(4) 0.76168(12) 0.0727(16) Uani 1 1 d . . . . .
H51A H 0.7299 0.3661 0.7663 0.109 Uiso 1 1 calc R . . . .
H51B H 0.6791 0.3065 0.7557 0.109 Uiso 1 1 calc R . . . .
H51C H 0.6808 0.3975 0.7841 0.109 Uiso 1 1 calc R . . . .
C52 C 0.67047(13) 0.5956(3) 0.76320(9) 0.0385(8) Uani 1 1 d . . . . .
C53 C 0.62297(15) 0.5678(3) 0.77130(11) 0.0450(9) Uani 1 1 d . . . . .
H53 H 0.6073 0.5101 0.7606 0.054 Uiso 1 1 calc R . . . .
C54 C 0.59953(15) 0.6264(4) 0.79525(12) 0.0533(11) Uani 1 1 d . . . . .
H54 H 0.5675 0.6083 0.8012 0.064 Uiso 1 1 calc R . . . .
C55 C 0.62227(16) 0.7122(4) 0.81086(11) 0.0507(10) Uani 1 1 d . . . . .
H55 H 0.6056 0.7525 0.8270 0.061 Uiso 1 1 calc R . . . .
C56 C 0.66920(17) 0.7372(3) 0.80252(11) 0.0497(10) Uani 1 1 d . . . . .
H56 H 0.6849 0.7952 0.8130 0.060 Uiso 1 1 calc R . . . .
C57 C 0.69377(15) 0.6788(3) 0.77906(10) 0.0426(9) Uani 1 1 d . . . . .
H57 H 0.7263 0.6959 0.7739 0.051 Uiso 1 1 calc R . . . .
C58 C 0.56482(17) 0.6525(4) 0.55464(14) 0.0575(11) Uani 1 1 d D . . . .
H58A H 0.5411 0.6428 0.5321 0.086 Uiso 1 1 calc R . . . .
H58B H 0.5796 0.7184 0.5541 0.086 Uiso 1 1 calc R . . . .
H58C H 0.5474 0.6461 0.5768 0.086 Uiso 1 1 calc R . . . .
Cl1 Cl 0.4532(2) 0.9498(4) 0.69006(13) 0.1306(17) Uani 0.5 1 d D U . . .
O15_a O 0.3995(4) 0.9603(12) 0.6924(5) 0.068(4) Uiso 0.25 1 d D U . B 1
O16_a O 0.4726(6) 0.8933(13) 0.7210(4) 0.050(4) Uiso 0.25 1 d D U . B 1
O17_a O 0.4762(6) 1.0355(10) 0.6849(5) 0.078(4) Uiso 0.25 1 d D U . B 1
O18_a O 0.4527(7) 0.8925(13) 0.6561(4) 0.073(4) Uiso 0.25 1 d D U . B 1
Cl2 Cl 0.5000 0.40010(11) 0.7500 0.0490(3) Uani 1 2 d S TU P . .
O13 O 0.48640(15) 0.4577(3) 0.71761(10) 0.0758(11) Uani 1 1 d . U . . .
O14 O 0.5421(3) 0.3442(5) 0.74407(13) 0.144(3) Uani 1 1 d . U . . .
O11 O 0.5369(3) 0.9793(5) 0.47754(19) 0.136(2) Uiso 1 1 d D U . . .
H11 H 0.5162 0.9798 0.4581 0.204 Uiso 1 1 calc R . . . .
C59 C 0.5643(5) 0.8890(9) 0.4793(4) 0.177(5) Uiso 1 1 d D U . . .
H59A H 0.5876 0.8874 0.5025 0.266 Uiso 1 1 calc GR . . . .
H59B H 0.5831 0.8845 0.4578 0.266 Uiso 1 1 calc GR . . . .
H59C H 0.5412 0.8333 0.4790 0.266 Uiso 1 1 calc GR . . . .
O12 O 0.4939(3) 0.9502(6) 0.5948(2) 0.156(3) Uiso 1 1 d . U . . .
H12 H 0.4855 0.9665 0.6156 0.234 Uiso 1 1 calc GR . . . .
C60 C 0.4958(5) 0.8458(10) 0.5923(4) 0.175(5) Uiso 1 1 d . U . . .
H60A H 0.5167 0.8268 0.5732 0.262 Uiso 1 1 calc R . . . .
H60B H 0.4620 0.8199 0.5856 0.262 Uiso 1 1 calc R . . . .
H60C H 0.5099 0.8186 0.6165 0.262 Uiso 1 1 calc R . . . .
C14A_b C 0.8330(2) 0.2214(4) 0.60225(13) 0.027(4) Uiso 0.5 1 d D . . A 2
C15A_b C 0.8450(2) 0.3128(3) 0.61832(14) 0.0378(16) Uiso 0.5 1 d G . . A 2
H15A_b H 0.8321 0.3713 0.6063 0.045 Uiso 0.5 1 calc R . . A 2
C16A_b C 0.8760(2) 0.3187(3) 0.65204(15) 0.0454(17) Uiso 0.5 1 d G . . A 2
H16A_b H 0.8842 0.3811 0.6630 0.054 Uiso 0.5 1 calc R . . A 2
C17A_b C 0.89483(19) 0.2331(4) 0.66970(12) 0.0430(18) Uiso 0.5 1 d G . . A 2
H17A_b H 0.9160 0.2371 0.6927 0.052 Uiso 0.5 1 calc R . . A 2
C18A_b C 0.8828(2) 0.1417(3) 0.65363(16) 0.0370(18) Uiso 0.5 1 d G . . A 2
H18A_b H 0.8957 0.0832 0.6657 0.044 Uiso 0.5 1 calc R . . A 2
C19A_b C 0.8518(2) 0.1359(3) 0.61991(17) 0.0341(19) Uiso 0.5 1 d G . . A 2
H19A_b H 0.8436 0.0734 0.6089 0.041 Uiso 0.5 1 calc R . . A 2
O16A_b O 0.4764(13) 0.914(3) 0.7255(7) 0.138(15) Uiso 0.25 1 d D . . B 2
O17A_b O 0.5030(6) 1.0010(15) 0.6715(5) 0.091(5) Uiso 0.25 1 d D . . B 2
O18A_b O 0.465(2) 0.932(4) 0.6527(8) 0.24(2) Uiso 0.25 1 d D . . B 2
O15A_b O 0.4102(19) 0.995(6) 0.704(2) 0.33(4) Uiso 0.25 1 d D . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O5 1.984(3) . ?
Ni1 O6 2.098(3) . ?
Ni1 O8 2.056(2) . ?
Ni1 O10 2.102(2) . ?
Ni1 N4 2.086(3) . ?
Ni1 N7 2.076(3) . ?
Ni2 O2 1.993(2) . ?
Ni2 O3 2.143(2) . ?
Ni2 O4 2.295(3) . ?
Ni2 O5 1.986(2) . ?
Ni2 O8 2.117(2) . ?
Ni2 N1 2.020(3) . ?
O1 C1 1.438(4) . ?
O1 C2 1.378(5) . ?
O2 C7 1.304(4) . ?
O3 C10 1.262(4) . ?
O4 C20 1.419(5) . ?
O4 C21 1.397(4) . ?
O5 C26 1.334(4) . ?
O6 C30 1.264(4) . ?
O7 C39 1.431(4) . ?
O7 C40 1.376(4) . ?
O8 C45 1.323(4) . ?
O9 C48 1.216(5) . ?
O10 H10 0.851(9) . ?
O10 C58 1.409(5) . ?
N1 C8 1.300(4) . ?
N1 C9 1.410(4) . ?
N2 N3 1.398(4) . ?
N2 C11 1.372(5) . ?
N2 C13 1.447(6) . ?
N3 C10 1.372(4) . ?
N3 C14_a 1.457(6) . ?
N3 C14A_b 1.415(5) . ?
N4 C27 1.302(5) . ?
N4 C28 1.400(5) . ?
N5 N6 1.413(4) . ?
N5 C29 1.389(6) . ?
N5 C32 1.465(6) . ?
N6 C30 1.348(5) . ?
N6 C33 1.454(5) . ?
N7 C46 1.292(5) . ?
N7 C47 1.429(4) . ?
N8 N9 1.430(5) . ?
N8 C49 1.387(5) . ?
N8 C51 1.477(5) . ?
N9 C48 1.411(5) . ?
N9 C52 1.438(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.376(5) . ?
C2 C7 1.448(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.427(5) . ?
C6 C7 1.432(5) . ?
C6 C8 1.442(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.428(5) . ?
C9 C11 1.381(5) . ?
C11 C12 1.506(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15_a H15_a 0.9500 . ?
C15_a C14_a 1.3900 . ?
C15_a C16_a 1.3900 . ?
C14_a C19_a 1.3900 . ?
C19_a H19_a 0.9500 . ?
C19_a C18_a 1.3900 . ?
C18_a H18_a 0.9500 . ?
C18_a C17_a 1.3900 . ?
C17_a H17_a 0.9500 . ?
C17_a C16_a 1.3900 . ?
C16_a H16_a 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.384(5) . ?
C21 C26 1.414(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.418(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.428(5) . ?
C25 C26 1.421(5) . ?
C25 C27 1.451(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(5) . ?
C28 C30 1.448(5) . ?
C29 C31 1.497(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.396(6) . ?
C33 C38 1.383(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.410(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(6) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.395(5) . ?
C40 C45 1.434(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.409(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.425(5) . ?
C44 C45 1.427(5) . ?
C44 C46 1.453(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.461(5) . ?
C47 C49 1.358(6) . ?
C49 C50 1.503(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.402(5) . ?
C52 C57 1.382(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.400(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.381(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.385(6) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Cl1 O15_a 1.472(11) . ?
Cl1 O16_a 1.400(10) . ?
Cl1 O17_a 1.341(11) . ?
Cl1 O18_a 1.449(11) . ?
Cl1 O16A_b 1.434(18) . ?
Cl1 O17A_b 1.718(15) . ?
Cl1 O18A_b 1.440(19) . ?
Cl1 O15A_b 1.45(2) . ?
Cl2 O13 1.415(4) . ?
Cl2 O13 1.415(4) 2_656 ?
Cl2 O14 1.406(5) 2_656 ?
Cl2 O14 1.406(5) . ?
O11 H11 0.8400 . ?
O11 C59 1.430(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O12 H12 0.8400 . ?
O12 C60 1.421(14) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C14A_b C15A_b 1.3900 . ?
C14A_b C19A_b 1.3900 . ?
C15A_b H15A_b 0.9500 . ?
C15A_b C16A_b 1.3900 . ?
C16A_b H16A_b 0.9500 . ?
C16A_b C17A_b 1.3900 . ?
C17A_b H17A_b 0.9500 . ?
C17A_b C18A_b 1.3900 . ?
C18A_b H18A_b 0.9500 . ?
C18A_b C19A_b 1.3900 . ?
C19A_b H19A_b 0.9500 . ?
O17A_b O18A_b 1.49(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
O5 Ni1 O6 172.56(9) . . ?
O5 Ni1 O8 80.60(9) . . ?
O5 Ni1 O10 89.77(10) . . ?
O5 Ni1 N4 88.33(11) . . ?
O5 Ni1 N7 95.38(12) . . ?
O6 Ni1 O10 88.58(10) . . ?
O8 Ni1 O6 106.51(10) . . ?
O8 Ni1 O10 85.85(9) . . ?
O8 Ni1 N4 168.56(11) . . ?
O8 Ni1 N7 86.15(10) . . ?
N4 Ni1 O6 84.45(11) . . ?
N4 Ni1 O10 91.28(11) . . ?
N7 Ni1 O6 87.42(12) . . ?
N7 Ni1 O10 169.66(11) . . ?
N7 Ni1 N4 97.81(11) . . ?
O2 Ni2 O3 173.78(10) . . ?
O2 Ni2 O4 89.28(10) . . ?
O2 Ni2 O8 91.62(10) . . ?
O2 Ni2 N1 89.99(10) . . ?
O3 Ni2 O4 90.42(10) . . ?
O5 Ni2 O2 93.73(10) . . ?
O5 Ni2 O3 92.17(9) . . ?
O5 Ni2 O4 74.02(10) . . ?
O5 Ni2 O8 79.06(9) . . ?
O5 Ni2 N1 173.61(11) . . ?
O8 Ni2 O3 91.45(10) . . ?
O8 Ni2 O4 153.07(9) . . ?
N1 Ni2 O3 83.96(10) . . ?
N1 Ni2 O4 100.86(10) . . ?
N1 Ni2 O8 106.06(10) . . ?
C2 O1 C1 116.4(3) . . ?
C7 O2 Ni2 127.8(2) . . ?
C10 O3 Ni2 103.8(2) . . ?
C20 O4 Ni2 125.5(2) . . ?
C21 O4 Ni2 111.4(2) . . ?
C21 O4 C20 116.5(3) . . ?
Ni1 O5 Ni2 102.72(10) . . ?
C26 O5 Ni1 130.2(2) . . ?
C26 O5 Ni2 122.2(2) . . ?
C30 O6 Ni1 105.9(2) . . ?
C40 O7 C39 117.0(3) . . ?
Ni1 O8 Ni2 95.99(9) . . ?
C45 O8 Ni1 124.8(2) . . ?
C45 O8 Ni2 126.0(2) . . ?
Ni1 O10 H10 120.7(14) . . ?
C58 O10 Ni1 128.7(3) . . ?
C58 O10 H10 107.7(14) . . ?
C8 N1 Ni2 127.3(2) . . ?
C8 N1 C9 123.8(3) . . ?
C9 N1 Ni2 108.9(2) . . ?
N3 N2 C13 122.1(4) . . ?
C11 N2 N3 108.1(3) . . ?
C11 N2 C13 121.2(4) . . ?
N2 N3 C14_a 123.0(4) . . ?
N2 N3 C14A_b 119.6(4) . . ?
C10 N3 N2 109.0(3) . . ?
C10 N3 C14_a 125.6(4) . . ?
C10 N3 C14A_b 129.0(4) . . ?
C27 N4 Ni1 127.4(3) . . ?
C27 N4 C28 125.1(3) . . ?
C28 N4 Ni1 107.5(2) . . ?
N6 N5 C32 116.4(4) . . ?
C29 N5 N6 106.9(3) . . ?
C29 N5 C32 121.3(4) . . ?
N5 N6 C33 121.5(3) . . ?
C30 N6 N5 110.3(3) . . ?
C30 N6 C33 128.0(3) . . ?
C46 N7 Ni1 122.8(2) . . ?
C46 N7 C47 116.5(3) . . ?
C47 N7 Ni1 118.1(2) . . ?
N9 N8 C51 113.8(3) . . ?
C49 N8 N9 106.4(3) . . ?
C49 N8 C51 120.4(4) . . ?
N8 N9 C52 118.3(3) . . ?
C48 N9 N8 109.7(3) . . ?
C48 N9 C52 121.9(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 112.7(3) . . ?
C3 C2 O1 124.9(3) . . ?
C3 C2 C7 122.4(4) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 C8 117.0(3) . . ?
C7 C6 C8 122.8(3) . . ?
O2 C7 C2 118.2(3) . . ?
O2 C7 C6 125.7(3) . . ?
C6 C7 C2 116.1(3) . . ?
N1 C8 C6 125.0(3) . . ?
N1 C8 H8 117.5 . . ?
C6 C8 H8 117.5 . . ?
N1 C9 C10 114.3(3) . . ?
C11 C9 N1 137.0(3) . . ?
C11 C9 C10 108.1(3) . . ?
O3 C10 N3 126.6(3) . . ?
O3 C10 C9 127.2(3) . . ?
N3 C10 C9 106.1(3) . . ?
N2 C11 C9 108.2(3) . . ?
N2 C11 C12 119.0(3) . . ?
C9 C11 C12 132.7(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14_a C15_a H15_a 120.0 . . ?
C14_a C15_a C16_a 120.0 . . ?
C16_a C15_a H15_a 120.0 . . ?
C15_a C14_a N3 126.1(5) . . ?
C15_a C14_a C19_a 120.0 . . ?
C19_a C14_a N3 113.9(5) . . ?
C14_a C19_a H19_a 120.0 . . ?
C18_a C19_a C14_a 120.0 . . ?
C18_a C19_a H19_a 120.0 . . ?
C19_a C18_a H18_a 120.0 . . ?
C17_a C18_a C19_a 120.0 . . ?
C17_a C18_a H18_a 120.0 . . ?
C18_a C17_a H17_a 120.0 . . ?
C18_a C17_a C16_a 120.0 . . ?
C16_a C17_a H17_a 120.0 . . ?
C15_a C16_a H16_a 120.0 . . ?
C17_a C16_a C15_a 120.0 . . ?
C17_a C16_a H16_a 120.0 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 C26 113.5(3) . . ?
C22 C21 O4 124.3(4) . . ?
C22 C21 C26 122.2(3) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.6(4) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.7(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C27 117.9(3) . . ?
C26 C25 C24 117.8(4) . . ?
C26 C25 C27 124.2(3) . . ?
O5 C26 C21 117.4(3) . . ?
O5 C26 C25 123.4(3) . . ?
C21 C26 C25 119.2(3) . . ?
N4 C27 C25 125.0(3) . . ?
N4 C27 H27 117.5 . . ?
C25 C27 H27 117.5 . . ?
N4 C28 C30 115.2(3) . . ?
C29 C28 N4 137.4(4) . . ?
C29 C28 C30 107.4(3) . . ?
N5 C29 C31 120.8(4) . . ?
C28 C29 N5 108.6(3) . . ?
C28 C29 C31 130.4(4) . . ?
O6 C30 N6 126.4(3) . . ?
O6 C30 C28 126.8(3) . . ?
N6 C30 C28 106.7(3) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N6 121.5(4) . . ?
C38 C33 N6 117.1(4) . . ?
C38 C33 C34 121.5(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.2(4) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 118.7(4) . . ?
C33 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O7 C40 C41 124.4(3) . . ?
O7 C40 C45 114.3(3) . . ?
C41 C40 C45 121.3(3) . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.1(4) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 C46 116.9(3) . . ?
C45 C44 C46 123.0(3) . . ?
O8 C45 C40 119.3(3) . . ?
O8 C45 C44 123.2(3) . . ?
C44 C45 C40 117.5(3) . . ?
N7 C46 C44 126.2(3) . . ?
N7 C46 H46 116.9 . . ?
C44 C46 H46 116.9 . . ?
N7 C47 C48 122.5(3) . . ?
C49 C47 N7 127.2(4) . . ?
C49 C47 C48 109.7(3) . . ?
O9 C48 N9 124.8(3) . . ?
O9 C48 C47 131.4(3) . . ?
N9 C48 C47 103.7(3) . . ?
N8 C49 C50 120.6(4) . . ?
C47 C49 N8 109.8(4) . . ?
C47 C49 C50 129.6(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N8 C51 H51A 109.5 . . ?
N8 C51 H51B 109.5 . . ?
N8 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N9 120.2(4) . . ?
C57 C52 N9 118.7(3) . . ?
C57 C52 C53 121.0(4) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.5(4) . . ?
C54 C53 H53 120.8 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.1(4) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 120.5 . . ?
C56 C55 C54 119.1(4) . . ?
C56 C55 H55 120.5 . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 120.9(4) . . ?
C57 C56 H56 119.5 . . ?
C52 C57 C56 119.4(4) . . ?
C52 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
O10 C58 H58A 109.5 . . ?
O10 C58 H58B 109.5 . . ?
O10 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O16_a Cl1 O15_a 106.4(10) . . ?
O16_a Cl1 O18_a 110.1(11) . . ?
O17_a Cl1 O15_a 113.6(10) . . ?
O17_a Cl1 O16_a 116.8(12) . . ?
O17_a Cl1 O18_a 107.7(11) . . ?
O18_a Cl1 O15_a 101.2(11) . . ?
O16A_b Cl1 O17A_b 101.8(17) . . ?
O16A_b Cl1 O18A_b 131(3) . . ?
O16A_b Cl1 O15A_b 97(4) . . ?
O18A_b Cl1 O17A_b 56(2) . . ?
O18A_b Cl1 O15A_b 132(4) . . ?
O15A_b Cl1 O17A_b 131(4) . . ?
O13 Cl2 O13 113.0(4) 2_656 . ?
O14 Cl2 O13 107.8(3) 2_656 2_656 ?
O14 Cl2 O13 107.8(3) . . ?
O14 Cl2 O13 106.8(3) . 2_656 ?
O14 Cl2 O13 106.8(3) 2_656 . ?
O14 Cl2 O14 114.7(7) 2_656 . ?
C59 O11 H11 109.5 . . ?
O11 C59 H59A 109.5 . . ?
O11 C59 H59B 109.5 . . ?
O11 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 O12 H12 109.5 . . ?
O12 C60 H60A 109.5 . . ?
O12 C60 H60B 109.5 . . ?
O12 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C15A_b C14A_b N3 114.1(4) . . ?
C15A_b C14A_b C19A_b 120.0 . . ?
C19A_b C14A_b N3 125.9(4) . . ?
C14A_b C15A_b H15A_b 120.0 . . ?
C14A_b C15A_b C16A_b 120.0 . . ?
C16A_b C15A_b H15A_b 120.0 . . ?
C15A_b C16A_b H16A_b 120.0 . . ?
C17A_b C16A_b C15A_b 120.0 . . ?
C17A_b C16A_b H16A_b 120.0 . . ?
C16A_b C17A_b H17A_b 120.0 . . ?
C16A_b C17A_b C18A_b 120.0 . . ?
C18A_b C17A_b H17A_b 120.0 . . ?
C17A_b C18A_b H18A_b 120.0 . . ?
C19A_b C18A_b C17A_b 120.0 . . ?
C19A_b C18A_b H18A_b 120.0 . . ?
C14A_b C19A_b H19A_b 120.0 . . ?
C18A_b C19A_b C14A_b 120.0 . . ?
C18A_b C19A_b H19A_b 120.0 . . ?
O18A_b O17A_b Cl1 52.7(11) . . ?
Cl1 O18A_b O17A_b 71.7(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O5 C26 C21 163.8(2) . . . . ?
Ni1 O5 C26 C25 -16.4(5) . . . . ?
Ni1 O6 C30 N6 179.6(3) . . . . ?
Ni1 O6 C30 C28 -5.2(4) . . . . ?
Ni1 O8 C45 C40 -156.5(2) . . . . ?
Ni1 O8 C45 C44 23.2(5) . . . . ?
Ni1 N4 C27 C25 -5.0(5) . . . . ?
Ni1 N4 C28 C29 178.0(4) . . . . ?
Ni1 N4 C28 C30 1.2(3) . . . . ?
Ni1 N7 C46 C44 -20.9(5) . . . . ?
Ni1 N7 C47 C48 -90.0(4) . . . . ?
Ni1 N7 C47 C49 80.6(4) . . . . ?
Ni2 O2 C7 C2 -176.8(2) . . . . ?
Ni2 O2 C7 C6 1.7(5) . . . . ?
Ni2 O3 C10 N3 169.3(4) . . . . ?
Ni2 O3 C10 C9 -9.8(5) . . . . ?
Ni2 O4 C21 C22 174.5(3) . . . . ?
Ni2 O4 C21 C26 -5.1(3) . . . . ?
Ni2 O5 C26 C21 13.1(4) . . . . ?
Ni2 O5 C26 C25 -167.1(2) . . . . ?
Ni2 O8 C45 C40 72.1(4) . . . . ?
Ni2 O8 C45 C44 -108.2(3) . . . . ?
Ni2 N1 C8 C6 9.6(5) . . . . ?
Ni2 N1 C9 C10 9.6(4) . . . . ?
Ni2 N1 C9 C11 -160.2(4) . . . . ?
O1 C2 C3 C4 177.3(4) . . . . ?
O1 C2 C7 O2 4.2(5) . . . . ?
O1 C2 C7 C6 -174.5(3) . . . . ?
O4 C21 C22 C23 -178.2(3) . . . . ?
O4 C21 C26 O5 -3.8(4) . . . . ?
O4 C21 C26 C25 176.4(3) . . . . ?
O7 C40 C41 C42 177.6(4) . . . . ?
O7 C40 C45 O8 1.7(5) . . . . ?
O7 C40 C45 C44 -178.0(3) . . . . ?
N1 C9 C10 O3 0.8(6) . . . . ?
N1 C9 C10 N3 -178.5(3) . . . . ?
N1 C9 C11 N2 172.3(4) . . . . ?
N1 C9 C11 C12 -6.2(8) . . . . ?
N2 N3 C10 O3 -172.1(4) . . . . ?
N2 N3 C10 C9 7.2(5) . . . . ?
N2 N3 C14_a C15_a 115.2(6) . . . . ?
N2 N3 C14_a C19_a -65.3(6) . . . . ?
N2 N3 C14A_b C15A_b 97.0(5) . . . . ?
N2 N3 C14A_b C19A_b -80.6(5) . . . . ?
N3 N2 C11 C9 2.4(4) . . . . ?
N3 N2 C11 C12 -178.8(3) . . . . ?
N3 C14_a C19_a C18_a -179.5(7) . . . . ?
N3 C14A_b C15A_b C16A_b -177.7(5) . . . . ?
N3 C14A_b C19A_b C18A_b 177.4(6) . . . . ?
N4 C28 C29 N5 -176.0(4) . . . . ?
N4 C28 C29 C31 -0.7(8) . . . . ?
N4 C28 C30 O6 3.0(5) . . . . ?
N4 C28 C30 N6 178.9(3) . . . . ?
N5 N6 C30 O6 173.0(3) . . . . ?
N5 N6 C30 C28 -2.9(4) . . . . ?
N5 N6 C33 C34 -45.9(6) . . . . ?
N5 N6 C33 C38 135.2(4) . . . . ?
N6 N5 C29 C28 -2.6(4) . . . . ?
N6 N5 C29 C31 -178.4(4) . . . . ?
N6 C33 C34 C35 -179.6(4) . . . . ?
N6 C33 C38 C37 -179.5(4) . . . . ?
N7 C47 C48 O9 -3.3(6) . . . . ?
N7 C47 C48 N9 174.2(3) . . . . ?
N7 C47 C49 N8 -168.7(3) . . . . ?
N7 C47 C49 C50 12.5(7) . . . . ?
N8 N9 C48 O9 171.5(3) . . . . ?
N8 N9 C48 C47 -6.2(4) . . . . ?
N8 N9 C52 C53 -20.8(5) . . . . ?
N8 N9 C52 C57 160.9(3) . . . . ?
N9 N8 C49 C47 -6.6(4) . . . . ?
N9 N8 C49 C50 172.3(4) . . . . ?
N9 C52 C53 C54 -177.6(4) . . . . ?
N9 C52 C57 C56 176.6(4) . . . . ?
C1 O1 C2 C3 -0.6(5) . . . . ?
C1 O1 C2 C7 177.4(3) . . . . ?
C2 C3 C4 C5 -2.3(6) . . . . ?
C3 C2 C7 O2 -177.8(3) . . . . ?
C3 C2 C7 C6 3.6(5) . . . . ?
C3 C4 C5 C6 1.8(7) . . . . ?
C4 C5 C6 C7 1.5(6) . . . . ?
C4 C5 C6 C8 -173.0(4) . . . . ?
C5 C6 C7 O2 177.4(4) . . . . ?
C5 C6 C7 C2 -4.0(5) . . . . ?
C5 C6 C8 N1 176.6(4) . . . . ?
C7 C2 C3 C4 -0.5(6) . . . . ?
C7 C6 C8 N1 2.2(6) . . . . ?
C8 N1 C9 C10 -168.3(3) . . . . ?
C8 N1 C9 C11 21.8(7) . . . . ?
C8 C6 C7 O2 -8.4(6) . . . . ?
C8 C6 C7 C2 170.2(3) . . . . ?
C9 N1 C8 C6 -172.9(3) . . . . ?
C10 N3 C14_a C15_a -45.3(8) . . . . ?
C10 N3 C14_a C19_a 134.2(5) . . . . ?
C10 N3 C14A_b C15A_b -63.0(6) . . . . ?
C10 N3 C14A_b C19A_b 119.4(5) . . . . ?
C10 C9 C11 N2 2.1(4) . . . . ?
C10 C9 C11 C12 -176.5(4) . . . . ?
C11 N2 N3 C10 -6.1(5) . . . . ?
C11 N2 N3 C14_a -169.5(5) . . . . ?
C11 N2 N3 C14A_b -169.8(4) . . . . ?
C11 C9 C10 O3 173.5(4) . . . . ?
C11 C9 C10 N3 -5.8(5) . . . . ?
C13 N2 N3 C10 -154.3(5) . . . . ?
C13 N2 N3 C14_a 42.3(7) . . . . ?
C13 N2 N3 C14A_b 42.0(6) . . . . ?
C13 N2 C11 C9 150.9(4) . . . . ?
C13 N2 C11 C12 -30.3(6) . . . . ?
C15_a C14_a C19_a C18_a 0.0 . . . . ?
C14_a N3 C10 O3 -9.2(8) . . . . ?
C14_a N3 C10 C9 170.1(5) . . . . ?
C14_a N3 C14A_b C15A_b -79(8) . . . . ?
C14_a N3 C14A_b C19A_b 104(8) . . . . ?
C14_a C15_a C16_a C17_a 0.0 . . . . ?
C14_a C19_a C18_a C17_a 0.0 . . . . ?
C19_a C18_a C17_a C16_a 0.0 . . . . ?
C18_a C17_a C16_a C15_a 0.0 . . . . ?
C16_a C15_a C14_a N3 179.5(8) . . . . ?
C16_a C15_a C14_a C19_a 0.0 . . . . ?
C20 O4 C21 C22 21.3(5) . . . . ?
C20 O4 C21 C26 -158.2(4) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C21 C26 O5 176.6(3) . . . . ?
C22 C21 C26 C25 -3.2(5) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C23 C24 C25 C26 -1.7(6) . . . . ?
C23 C24 C25 C27 174.9(4) . . . . ?
C24 C25 C26 O5 -176.5(3) . . . . ?
C24 C25 C26 C21 3.2(5) . . . . ?
C24 C25 C27 N4 -172.6(3) . . . . ?
C26 C21 C22 C23 1.4(6) . . . . ?
C26 C25 C27 N4 3.7(6) . . . . ?
C27 N4 C28 C29 -1.7(7) . . . . ?
C27 N4 C28 C30 -178.4(3) . . . . ?
C27 C25 C26 O5 7.2(5) . . . . ?
C27 C25 C26 C21 -173.1(3) . . . . ?
C28 N4 C27 C25 174.6(3) . . . . ?
C29 N5 N6 C30 3.5(4) . . . . ?
C29 N5 N6 C33 178.3(4) . . . . ?
C29 C28 C30 O6 -174.7(4) . . . . ?
C29 C28 C30 N6 1.3(4) . . . . ?
C30 N6 C33 C34 127.9(5) . . . . ?
C30 N6 C33 C38 -51.0(6) . . . . ?
C30 C28 C29 N5 0.9(4) . . . . ?
C30 C28 C29 C31 176.2(4) . . . . ?
C32 N5 N6 C30 142.7(4) . . . . ?
C32 N5 N6 C33 -42.5(5) . . . . ?
C32 N5 C29 C28 -139.4(4) . . . . ?
C32 N5 C29 C31 44.8(6) . . . . ?
C33 N6 C30 O6 -1.3(6) . . . . ?
C33 N6 C30 C28 -177.3(4) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
C34 C33 C38 C37 1.6(6) . . . . ?
C34 C35 C36 C37 0.1(7) . . . . ?
C35 C36 C37 C38 0.7(7) . . . . ?
C36 C37 C38 C33 -1.5(6) . . . . ?
C38 C33 C34 C35 -0.8(7) . . . . ?
C39 O7 C40 C41 5.1(5) . . . . ?
C39 O7 C40 C45 -175.9(3) . . . . ?
C40 C41 C42 C43 -0.5(6) . . . . ?
C41 C40 C45 O8 -179.2(3) . . . . ?
C41 C40 C45 C44 1.1(5) . . . . ?
C41 C42 C43 C44 2.5(6) . . . . ?
C42 C43 C44 C45 -2.7(6) . . . . ?
C42 C43 C44 C46 171.9(4) . . . . ?
C43 C44 C45 O8 -178.8(3) . . . . ?
C43 C44 C45 C40 0.9(5) . . . . ?
C43 C44 C46 N7 177.7(4) . . . . ?
C45 C40 C41 C42 -1.4(6) . . . . ?
C45 C44 C46 N7 -7.9(6) . . . . ?
C46 N7 C47 C48 72.3(4) . . . . ?
C46 N7 C47 C49 -117.1(4) . . . . ?
C46 C44 C45 O8 6.9(5) . . . . ?
C46 C44 C45 C40 -173.4(3) . . . . ?
C47 N7 C46 C44 177.8(3) . . . . ?
C48 N9 C52 C53 121.2(4) . . . . ?
C48 N9 C52 C57 -57.1(5) . . . . ?
C48 C47 C49 N8 2.9(4) . . . . ?
C48 C47 C49 C50 -175.9(4) . . . . ?
C49 N8 N9 C48 8.1(4) . . . . ?
C49 N8 N9 C52 154.3(3) . . . . ?
C49 C47 C48 O9 -175.4(4) . . . . ?
C49 C47 C48 N9 2.1(4) . . . . ?
C51 N8 N9 C48 143.1(4) . . . . ?
C51 N8 N9 C52 -70.7(5) . . . . ?
C51 N8 C49 C47 -138.0(4) . . . . ?
C51 N8 C49 C50 41.0(6) . . . . ?
C52 N9 C48 O9 26.6(5) . . . . ?
C52 N9 C48 C47 -151.0(3) . . . . ?
C52 C53 C54 C55 0.6(7) . . . . ?
C53 C52 C57 C56 -1.8(6) . . . . ?
C53 C54 C55 C56 -1.0(7) . . . . ?
C54 C55 C56 C57 0.0(7) . . . . ?
C55 C56 C57 C52 1.3(7) . . . . ?
C57 C52 C53 C54 0.8(6) . . . . ?
O15_a Cl1 O17A_b O18A_b -84(3) . . . . ?
O15_a Cl1 O18A_b O17A_b 140.1(16) . . . . ?
O16_a Cl1 O17A_b O18A_b 119(3) . . . . ?
O16_a Cl1 O18A_b O17A_b -89(3) . . . . ?
O17_a Cl1 O17A_b O18A_b -129(3) . . . . ?
O17_a Cl1 O18A_b O17A_b 27.9(18) . . . . ?
O18_a Cl1 O17A_b O18A_b 11(3) . . . . ?
O18_a Cl1 O18A_b O17A_b -155(7) . . . . ?
C14A_b N3 C10 O3 -10.4(8) . . . . ?
C14A_b N3 C10 C9 168.9(5) . . . . ?
C14A_b N3 C14_a C15_a 120(9) . . . . ?
C14A_b N3 C14_a C19_a -61(8) . . . . ?
C14A_b C15A_b C16A_b C17A_b 0.0 . . . . ?
C15A_b C14A_b C19A_b C18A_b 0.0 . . . . ?
C15A_b C16A_b C17A_b C18A_b 0.0 . . . . ?
C16A_b C17A_b C18A_b C19A_b 0.0 . . . . ?
C17A_b C18A_b C19A_b C14A_b 0.0 . . . . ?
C19A_b C14A_b C15A_b C16A_b 0.0 . . . . ?
O16A_b Cl1 O17A_b O18A_b 132(3) . . . . ?
O16A_b Cl1 O18A_b O17A_b -75(4) . . . . ?
O15A_b Cl1 O17A_b O18A_b -118(5) . . . . ?
O15A_b Cl1 O18A_b O17A_b 117(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.394 0.750 233.0 13.6 ?
2 0.000 0.606 0.250 233.0 13.7 ?
3 0.072 0.389 0.910 9.8 0.0 ?
4 0.072 0.611 0.410 9.8 0.0 ?
5 0.215 0.250 0.385 7.3 0.0 ?
6 0.215 0.750 0.885 7.3 0.0 ?
7 0.500 -0.106 0.250 233.0 13.6 ?
8 0.500 0.106 0.750 233.0 13.7 ?
9 0.285 0.250 0.115 7.3 0.0 ?
10 0.285 0.750 0.615 7.3 0.0 ?
11 0.428 0.111 0.590 9.8 0.0 ?
12 0.428 0.889 0.090 9.8 0.0 ?
13 0.572 0.111 0.910 9.8 0.0 ?
14 0.572 0.889 0.410 9.8 0.0 ?
15 0.715 0.250 0.385 7.3 0.0 ?
16 0.715 0.750 0.885 7.3 0.0 ?
17 0.785 0.250 0.115 7.3 0.0 ?
18 0.785 0.750 0.615 7.3 0.0 ?
19 0.928 0.389 0.590 9.8 0.0 ?
20 0.928 0.611 0.090 9.8 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_255
_database_code_depnum_ccdc_archive 'CCDC 1400132'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_date             2015-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C78 H78 Cu4 N12 O14, 2(Cl O4), 6(C H4 O)'
_chemical_formula_sum            'C84 H102 Cl2 Cu4 N12 O28'
_chemical_formula_weight         2052.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

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

_cell_length_a                   23.7809(3)
_cell_length_b                   19.3947(3)
_cell_length_c                   21.4148(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.9199(12)
_cell_angle_gamma                90
_cell_volume                     9782.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45640
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.449
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14428
_reflns_number_total             19849
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         19849
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0878P)²+5.6977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1682
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O0AA-Cl1
 1.41 with sigma of 0.02
 Cl1-O3AA
 1.41 with sigma of 0.02
 O2AA-Cl1
 1.41 with sigma of 0.02
 O1AA-Cl1
 1.41 with sigma of 0.02
 O0AA-Cl1
 1.41 with sigma of 0.02
 C3AA-O7AA
 1.43 with sigma of 0.02
 C1AA-O5AA
 1.43 with sigma of 0.02
 C0AA-O4AA
 1.43 with sigma of 0.02
 O0AA-Cl1
 1.41 with sigma of 0.02
 O0AB-Cl1
 1.41 with sigma of 0.02
 O1AB-Cl1
 1.41 with sigma of 0.02
 Cl1-O1AA
 1.41 with sigma of 0.02
 Cl1-O3AA
 1.41 with sigma of 0.02
 O3AB-Cl1
 1.41 with sigma of 0.02
 O2AB-Cl1
 1.41 with sigma of 0.02
 O2AA-Cl1
 1.41 with sigma of 0.02
 C2AA-O6AA
 1.43 with sigma of 0.02
3. Rigid bond restraints
 Cl2, O26, O27, O24, O25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O17, H17A, C81, H81A, H81B, H81C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O139, H139, C168, H16A, H16B, H16C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl1, O0AA, O1AA, O2AA, O3AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl2 \\sim O26 \\sim O27 \\sim O24 \\sim O25: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
O17 \\sim H17A \\sim C81 \\sim H81A \\sim H81B \\sim H81C: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Cl1 \\sim O0AA \\sim O1AA \\sim O2AA \\sim O3AA: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 Cl2, O26, O27, O24, O25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, H17A, C81, H81A, H81B, H81C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O139, H139, C168, H16A, H16B, H16C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O0AA, O1AA, O2AA, O3AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O0AA(0.5) O1AA(0.5) O2AA(0.5) O7AA(0.5) H7AA(0.5) O5AA(0.5)
 H5AA(0.5) O6AA(0.5) H6AA(0.5) O4AA(0.5) H4AA(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) H0AC(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C2AA(0.5)
 H2AA(0.5) H2AB(0.5) H2AC(0.5) C3AA(0.5) H3AA(0.5) H3AB(0.5) H3AC(0.5)
 O3AA(0.5) O3AB(0.5) O2AB(0.5) O0AB(0.5) O1AB(0.5)
7.a Riding coordinates:
 O139(H139), O7AA(H7AA), O5AA(H5AA), O6AA(H6AA), O4AA(H4AA)
7.b Me refined with riding coordinates:
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C1(H1A,
 H1B,H1C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C58(H58A,H58B,H58C),
 C51(H51A,H51B,H51C), C50(H50A,H50B,H50C), C39(H39A,H39B,H39C), C81(H81A,H81B,
 H81C), C79(H79A,H79B,H79C), C95(H95A,H95B,H95C), C168(H16A,H16B,H16C),
 C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C3AA(H3AA,
 H3AB,H3AC)
7.c Aromatic/amide H refined with riding coordinates:
 C73(H73), C72(H72), C74(H74), C75(H75), C76(H76), C22(H22), C23(H23),
 C24(H24), C18(H18), C19(H19), C27(H27), C17(H17), C5(H5), C8(H8), C3(H3),
 C4(H4), C15(H15), C16(H16), C55(H55), C56(H56), C57(H57), C53(H53), C54(H54),
 C65(H65), C60(H60), C61(H61), C62(H62), C38(H38), C41(H41), C34(H34), C35(H35),
  C36(H36), C37(H37), C46(H46), C42(H42), C43(H43)
7.d Idealised tetrahedral OH refined as rotating group:
 O17(H17A), O15(H15A), O107(H107)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.24440(2) 0.19106(2) 0.56692(2) 0.02505(11) Uani 1 1 d . . . . .
Cu3 Cu 0.25143(2) 0.18274(2) 0.41840(2) 0.02363(11) Uani 1 1 d . . . . .
Cu4 Cu 0.17379(2) 0.07388(2) 0.48589(2) 0.02256(10) Uani 1 1 d . . . . .
Cu1 Cu 0.32379(2) 0.07521(2) 0.50903(2) 0.02398(11) Uani 1 1 d . . . . .
O13 O 0.18701(9) 0.16772(11) 0.46479(9) 0.0251(5) Uani 1 1 d . . . . .
O14 O 0.30915(9) 0.17096(11) 0.52219(10) 0.0259(5) Uani 1 1 d . . . . .
O12 O 0.12244(9) 0.05198(12) 0.40439(9) 0.0286(5) Uani 1 1 d . . . . .
O5 O 0.26707(11) 0.28515(13) 0.57454(12) 0.0394(6) Uani 1 1 d . . . . .
O4 O 0.31416(15) 0.40469(17) 0.56425(15) 0.0665(9) Uani 1 1 d . . . . .
O3 O 0.37605(10) 0.06158(13) 0.59147(10) 0.0330(5) Uani 1 1 d . . . . .
O2 O 0.26810(9) 0.08002(11) 0.43229(9) 0.0254(5) Uani 1 1 d . . . . .
O1 O 0.20959(9) 0.11930(12) 0.32679(10) 0.0302(5) Uani 1 1 d . . . . .
O6 O 0.09931(9) 0.09682(13) 0.54224(9) 0.0312(5) Uani 1 1 d . . . . .
O11 O 0.22888(9) 0.08678(11) 0.56194(9) 0.0244(5) Uani 1 1 d . . . . .
O10 O 0.28823(9) 0.13654(12) 0.66336(10) 0.0317(5) Uani 1 1 d . . . . .
O9 O 0.39807(9) 0.09133(13) 0.45089(10) 0.0309(5) Uani 1 1 d . . . . .
O7 O 0.18322(13) 0.39612(15) 0.41365(14) 0.0526(7) Uani 1 1 d . . . . .
O8 O 0.22865(10) 0.27585(12) 0.40352(11) 0.0351(5) Uani 1 1 d . . . . .
N4 N 0.17680(11) 0.20949(14) 0.60864(12) 0.0280(6) Uani 1 1 d . . . . .
N5 N 0.12541(12) 0.07634(17) 0.70427(12) 0.0362(7) Uani 1 1 d . . . . .
N6 N 0.09594(12) 0.06005(17) 0.64489(12) 0.0346(7) Uani 1 1 d . . . . .
N1 N 0.32758(12) -0.02659(15) 0.49980(13) 0.0328(6) Uani 1 1 d . . . . .
N2 N 0.41058(17) -0.1076(2) 0.63350(18) 0.0657(11) Uani 1 1 d . . . . .
N3 N 0.41623(14) -0.03612(19) 0.64483(15) 0.0489(8) Uani 1 1 d . . . . .
N10 N 0.17089(11) -0.02639(14) 0.50395(12) 0.0284(6) Uani 1 1 d . . . . .
N11 N 0.09032(15) -0.12123(17) 0.37660(15) 0.0471(8) Uani 1 1 d . . . . .
N12 N 0.08405(13) -0.05089(15) 0.35907(13) 0.0367(7) Uani 1 1 d . . . . .
N7 N 0.31984(11) 0.19766(14) 0.37705(12) 0.0270(6) Uani 1 1 d . . . . .
N8 N 0.37216(12) 0.05640(17) 0.29112(12) 0.0371(7) Uani 1 1 d . . . . .
N9 N 0.40200(12) 0.04580(17) 0.35134(12) 0.0354(7) Uani 1 1 d . . . . .
C73 C 0.0578(2) -0.0581(3) 0.18494(19) 0.0595(13) Uani 1 1 d . . . . .
H73 H 0.0641 -0.0883 0.1516 0.071 Uiso 1 1 calc R . . . .
C72 C 0.07693(18) -0.0755(2) 0.24701(18) 0.0501(10) Uani 1 1 d . . . . .
H72 H 0.0980 -0.1167 0.2563 0.060 Uiso 1 1 calc R . . . .
C74 C 0.02951(19) 0.0033(3) 0.17209(18) 0.0573(13) Uani 1 1 d . . . . .
H74 H 0.0169 0.0159 0.1296 0.069 Uiso 1 1 calc R . . . .
C75 C 0.01924(17) 0.0469(2) 0.22054(17) 0.0456(10) Uani 1 1 d . . . . .
H75 H -0.0001 0.0893 0.2111 0.055 Uiso 1 1 calc R . . . .
C71 C 0.06541(14) -0.0330(2) 0.29530(15) 0.0355(8) Uani 1 1 d . . . . .
C67 C 0.12111(17) -0.12374(19) 0.43602(17) 0.0428(9) Uani 1 1 d . . . . .
C68 C 0.11409(14) -0.01221(18) 0.40506(14) 0.0291(7) Uani 1 1 d . . . . .
C69 C 0.1325(2) -0.1911(2) 0.4685(2) 0.0690(15) Uani 1 1 d . . . . .
H69A H 0.1096 -0.1948 0.5031 0.104 Uiso 1 1 calc R . . . .
H69B H 0.1729 -0.1942 0.4855 0.104 Uiso 1 1 calc R . . . .
H69C H 0.1226 -0.2287 0.4384 0.104 Uiso 1 1 calc R . . . .
C70 C 0.0385(2) -0.1624(2) 0.3616(3) 0.0750(16) Uani 1 1 d . . . . .
H70A H 0.0089 -0.1443 0.3847 0.113 Uiso 1 1 calc R . . . .
H70B H 0.0465 -0.2105 0.3738 0.113 Uiso 1 1 calc R . . . .
H70C H 0.0255 -0.1600 0.3161 0.113 Uiso 1 1 calc R . . . .
C76 C 0.03727(14) 0.02872(19) 0.28281(16) 0.0346(8) Uani 1 1 d . . . . .
H76 H 0.0303 0.0583 0.3163 0.042 Uiso 1 1 calc R . . . .
C77 C 0.13710(15) 0.20783(19) 0.44798(17) 0.0375(8) Uani 1 1 d . . . . .
H77A H 0.1471 0.2569 0.4493 0.056 Uiso 1 1 calc R . . . .
H77B H 0.1102 0.1987 0.4778 0.056 Uiso 1 1 calc R . . . .
H77C H 0.1197 0.1955 0.4053 0.056 Uiso 1 1 calc R . . . .
C78 C 0.35972(15) 0.2124(2) 0.53672(18) 0.0403(8) Uani 1 1 d . . . . .
H78A H 0.3502 0.2610 0.5288 0.060 Uiso 1 1 calc R . . . .
H78B H 0.3880 0.1980 0.5101 0.060 Uiso 1 1 calc R . . . .
H78C H 0.3753 0.2062 0.5812 0.060 Uiso 1 1 calc R . . . .
C22 C 0.2300(2) 0.4635(2) 0.58945(18) 0.0598(13) Uani 1 1 d . . . . .
H22 H 0.2467 0.5077 0.5860 0.072 Uiso 1 1 calc R . . . .
C23 C 0.1756(3) 0.4586(2) 0.60524(19) 0.0620(14) Uani 1 1 d . . . . .
H23 H 0.1548 0.4993 0.6114 0.074 Uiso 1 1 calc R . . . .
C24 C 0.1518(2) 0.3961(2) 0.61199(17) 0.0496(10) Uani 1 1 d . . . . .
H24 H 0.1148 0.3932 0.6237 0.059 Uiso 1 1 calc R . . . .
C25 C 0.18184(17) 0.33487(19) 0.60175(15) 0.0376(8) Uani 1 1 d . . . . .
C18 C 0.48306(19) 0.0742(3) 0.77253(19) 0.0591(13) Uani 1 1 d . . . . .
H18 H 0.5015 0.1176 0.7779 0.071 Uiso 1 1 calc R . . . .
C19 C 0.46336(16) 0.0505(2) 0.71246(17) 0.0448(10) Uani 1 1 d . . . . .
H19 H 0.4685 0.0770 0.6763 0.054 Uiso 1 1 calc R . . . .
C20 C 0.3410(3) 0.4696(3) 0.5568(2) 0.0851(19) Uani 1 1 d . . . . .
H20A H 0.3183 0.4962 0.5235 0.128 Uiso 1 1 calc R . . . .
H20B H 0.3790 0.4619 0.5453 0.128 Uiso 1 1 calc R . . . .
H20C H 0.3442 0.4954 0.5965 0.128 Uiso 1 1 calc R . . . .
C21 C 0.2600(2) 0.4057(2) 0.57874(17) 0.0477(10) Uani 1 1 d . . . . .
C30 C 0.11302(13) 0.10468(18) 0.59976(14) 0.0289(7) Uani 1 1 d . . . . .
C31 C 0.18765(15) 0.1705(2) 0.75253(15) 0.0367(8) Uani 1 1 d . . . . .
H31A H 0.1617 0.1857 0.7816 0.055 Uiso 1 1 calc R . . . .
H31B H 0.2078 0.2105 0.7386 0.055 Uiso 1 1 calc R . . . .
H31C H 0.2151 0.1378 0.7740 0.055 Uiso 1 1 calc R . . . .
C32 C 0.09315(17) 0.0681(3) 0.75780(16) 0.0515(11) Uani 1 1 d . . . . .
H32A H 0.0581 0.0953 0.7501 0.077 Uiso 1 1 calc R . . . .
H32B H 0.1162 0.0844 0.7965 0.077 Uiso 1 1 calc R . . . .
H32C H 0.0837 0.0194 0.7624 0.077 Uiso 1 1 calc R . . . .
C33 C 0.07722(14) -0.00866(19) 0.63198(15) 0.0327(8) Uani 1 1 d . . . . .
C26 C 0.23612(16) 0.33785(18) 0.58418(15) 0.0348(8) Uani 1 1 d . . . . .
C27 C 0.15743(15) 0.27076(19) 0.61715(14) 0.0332(8) Uani 1 1 d . . . . .
H27 H 0.1234 0.2733 0.6356 0.040 Uiso 1 1 calc R . . . .
C28 C 0.14858(13) 0.15412(18) 0.63542(14) 0.0288(7) Uani 1 1 d . . . . .
C29 C 0.15469(14) 0.13667(19) 0.69705(14) 0.0318(7) Uani 1 1 d . . . . .
C17 C 0.4759(2) 0.0346(3) 0.82505(19) 0.0684(16) Uani 1 1 d . . . . .
H17 H 0.4901 0.0507 0.8661 0.082 Uiso 1 1 calc R . . . .
C5 C 0.25496(16) -0.0860(2) 0.34760(18) 0.0422(9) Uani 1 1 d . . . . .
H5 H 0.2655 -0.1330 0.3534 0.051 Uiso 1 1 calc R . . . .
C6 C 0.27216(14) -0.03799(18) 0.39657(15) 0.0307(7) Uani 1 1 d . . . . .
C7 C 0.25597(12) 0.03131(17) 0.38827(13) 0.0247(6) Uani 1 1 d . . . . .
C8 C 0.30623(15) -0.06366(18) 0.45204(17) 0.0352(8) Uani 1 1 d . . . . .
H8 H 0.3138 -0.1118 0.4540 0.042 Uiso 1 1 calc R . . . .
C1 C 0.16399(15) 0.1401(2) 0.27996(16) 0.0395(9) Uani 1 1 d . . . . .
H1A H 0.1316 0.1091 0.2809 0.059 Uiso 1 1 calc R . . . .
H1B H 0.1765 0.1383 0.2382 0.059 Uiso 1 1 calc R . . . .
H1C H 0.1526 0.1874 0.2887 0.059 Uiso 1 1 calc R . . . .
C2 C 0.22337(13) 0.05047(18) 0.33022(14) 0.0280(7) Uani 1 1 d . . . . .
C3 C 0.20838(15) 0.0031(2) 0.28361(16) 0.0387(8) Uani 1 1 d . . . . .
H3 H 0.1873 0.0172 0.2448 0.046 Uiso 1 1 calc R . . . .
C4 C 0.22399(16) -0.0661(2) 0.29297(18) 0.0437(9) Uani 1 1 d . . . . .
H4 H 0.2128 -0.0991 0.2609 0.052 Uiso 1 1 calc R . . . .
C13 C 0.4632(3) -0.1472(3) 0.6517(3) 0.097(2) Uani 1 1 d . . . . .
H13A H 0.4919 -0.1329 0.6257 0.146 Uiso 1 1 calc R . . . .
H13B H 0.4553 -0.1965 0.6454 0.146 Uiso 1 1 calc R . . . .
H13C H 0.4773 -0.1386 0.6962 0.146 Uiso 1 1 calc R . . . .
C14 C 0.43627(16) -0.0121(2) 0.70635(17) 0.0473(10) Uani 1 1 d . . . . .
C15 C 0.42749(19) -0.0499(3) 0.7585(2) 0.0659(14) Uani 1 1 d . . . . .
H15 H 0.4068 -0.0919 0.7533 0.079 Uiso 1 1 calc R . . . .
C16 C 0.4485(2) -0.0275(4) 0.8177(2) 0.0770(18) Uani 1 1 d . . . . .
H16 H 0.4440 -0.0548 0.8535 0.092 Uiso 1 1 calc R . . . .
C9 C 0.36270(15) -0.05259(19) 0.55212(17) 0.0367(8) Uani 1 1 d . . . . .
C10 C 0.3789(2) -0.1163(2) 0.5756(2) 0.0600(12) Uani 1 1 d . . . . .
C11 C 0.38504(14) -0.0025(2) 0.59589(16) 0.0359(8) Uani 1 1 d . . . . .
C12 C 0.3672(3) -0.1868(2) 0.5474(3) 0.099(2) Uani 1 1 d . . . . .
H12A H 0.3867 -0.1917 0.5102 0.148 Uiso 1 1 calc R . . . .
H12B H 0.3263 -0.1926 0.5351 0.148 Uiso 1 1 calc R . . . .
H12C H 0.3812 -0.2220 0.5786 0.148 Uiso 1 1 calc R . . . .
C55 C 0.46105(19) -0.1504(2) 0.4080(2) 0.0524(10) Uani 1 1 d . . . . .
H55 H 0.4745 -0.1950 0.4209 0.063 Uiso 1 1 calc R . . . .
C56 C 0.48519(16) -0.0932(2) 0.43848(17) 0.0447(9) Uani 1 1 d . . . . .
H56 H 0.5148 -0.0983 0.4728 0.054 Uiso 1 1 calc R . . . .
C57 C 0.46624(15) -0.0275(2) 0.41908(15) 0.0364(8) Uani 1 1 d . . . . .
H57 H 0.4834 0.0124 0.4391 0.044 Uiso 1 1 calc R . . . .
C58 C 0.33383(15) 0.1625(2) 0.70747(16) 0.0394(8) Uani 1 1 d . . . . .
H58A H 0.3678 0.1342 0.7059 0.059 Uiso 1 1 calc R . . . .
H58B H 0.3232 0.1609 0.7500 0.059 Uiso 1 1 calc R . . . .
H58C H 0.3419 0.2103 0.6967 0.059 Uiso 1 1 calc R . . . .
C51 C 0.40358(18) 0.0424(3) 0.23807(16) 0.0558(12) Uani 1 1 d . . . . .
H51A H 0.4353 0.0749 0.2393 0.084 Uiso 1 1 calc R . . . .
H51B H 0.3782 0.0480 0.1983 0.084 Uiso 1 1 calc R . . . .
H51C H 0.4182 -0.0048 0.2412 0.084 Uiso 1 1 calc R . . . .
C52 C 0.42159(14) -0.0216(2) 0.36962(15) 0.0337(8) Uani 1 1 d . . . . .
C53 C 0.39723(17) -0.0794(2) 0.33957(18) 0.0448(9) Uani 1 1 d . . . . .
H53 H 0.3669 -0.0749 0.3060 0.054 Uiso 1 1 calc R . . . .
C54 C 0.41722(19) -0.1434(2) 0.3586(2) 0.0541(11) Uani 1 1 d . . . . .
H54 H 0.4009 -0.1834 0.3378 0.065 Uiso 1 1 calc R . . . .
C63 C 0.22698(14) -0.02657(18) 0.60750(14) 0.0303(7) Uani 1 1 d . . . . .
C64 C 0.24232(13) 0.04301(17) 0.60983(13) 0.0258(7) Uani 1 1 d . . . . .
C65 C 0.19261(14) -0.05811(18) 0.55475(15) 0.0316(7) Uani 1 1 d . . . . .
H65 H 0.1852 -0.1061 0.5574 0.038 Uiso 1 1 calc R . . . .
C66 C 0.13655(14) -0.05817(17) 0.45350(15) 0.0303(7) Uani 1 1 d . . . . .
C59 C 0.27574(13) 0.06781(18) 0.66527(14) 0.0290(7) Uani 1 1 d . . . . .
C60 C 0.29223(15) 0.0252(2) 0.71555(15) 0.0380(8) Uani 1 1 d . . . . .
H60 H 0.3141 0.0430 0.7525 0.046 Uiso 1 1 calc R . . . .
C61 C 0.27687(16) -0.0446(2) 0.71247(16) 0.0423(9) Uani 1 1 d . . . . .
H61 H 0.2887 -0.0741 0.7472 0.051 Uiso 1 1 calc R . . . .
C62 C 0.24502(16) -0.0702(2) 0.65976(17) 0.0411(9) Uani 1 1 d . . . . .
H62 H 0.2348 -0.1176 0.6579 0.049 Uiso 1 1 calc R . . . .
C50 C 0.30957(16) 0.1463(2) 0.23586(15) 0.0401(9) Uani 1 1 d . . . . .
H50A H 0.3356 0.1590 0.2060 0.060 Uiso 1 1 calc R . . . .
H50B H 0.2887 0.1872 0.2466 0.060 Uiso 1 1 calc R . . . .
H50C H 0.2827 0.1115 0.2166 0.060 Uiso 1 1 calc R . . . .
C38 C 0.10223(16) -0.0631(2) 0.66677(17) 0.0420(9) Uani 1 1 d . . . . .
H38 H 0.1320 -0.0551 0.7004 0.050 Uiso 1 1 calc R . . . .
C39 C 0.1592(2) 0.4609(2) 0.4256(2) 0.0682(14) Uani 1 1 d . . . . .
H39A H 0.1580 0.4902 0.3881 0.102 Uiso 1 1 calc R . . . .
H39B H 0.1825 0.4832 0.4613 0.102 Uiso 1 1 calc R . . . .
H39C H 0.1206 0.4542 0.4356 0.102 Uiso 1 1 calc R . . . .
C40 C 0.23837(18) 0.39607(19) 0.40389(16) 0.0418(9) Uani 1 1 d . . . . .
C41 C 0.2718(2) 0.4526(2) 0.39836(17) 0.0509(11) Uani 1 1 d . . . . .
H41 H 0.2564 0.4973 0.4023 0.061 Uiso 1 1 calc R . . . .
C34 C 0.03282(14) -0.0199(2) 0.58314(15) 0.0362(8) Uani 1 1 d . . . . .
H34 H 0.0151 0.0178 0.5600 0.043 Uiso 1 1 calc R . . . .
C35 C 0.01505(17) -0.0866(2) 0.56888(17) 0.0445(9) Uani 1 1 d . . . . .
H35 H -0.0144 -0.0950 0.5350 0.053 Uiso 1 1 calc R . . . .
C36 C 0.04003(18) -0.1409(2) 0.60381(19) 0.0504(10) Uani 1 1 d . . . . .
H36 H 0.0271 -0.1866 0.5944 0.060 Uiso 1 1 calc R . . . .
C37 C 0.08353(19) -0.1297(2) 0.65220(19) 0.0520(10) Uani 1 1 d . . . . .
H37 H 0.1007 -0.1675 0.6756 0.062 Uiso 1 1 calc R . . . .
C46 C 0.34104(14) 0.25791(19) 0.37057(14) 0.0317(7) Uani 1 1 d . . . . .
H46 H 0.3762 0.2592 0.3543 0.038 Uiso 1 1 calc R . . . .
C47 C 0.34872(13) 0.14052(18) 0.35379(14) 0.0285(7) Uani 1 1 d . . . . .
C48 C 0.38458(13) 0.09421(18) 0.39292(14) 0.0291(7) Uani 1 1 d . . . . .
C49 C 0.34239(13) 0.11771(19) 0.29369(14) 0.0321(7) Uani 1 1 d . . . . .
C42 C 0.3282(2) 0.4462(2) 0.38702(19) 0.0527(11) Uani 1 1 d . . . . .
H42 H 0.3508 0.4862 0.3847 0.063 Uiso 1 1 calc R . . . .
C43 C 0.35032(18) 0.3834(2) 0.37939(16) 0.0435(9) Uani 1 1 d . . . . .
H43 H 0.3881 0.3795 0.3701 0.052 Uiso 1 1 calc R . . . .
C45 C 0.26157(16) 0.32783(17) 0.39823(14) 0.0329(8) Uani 1 1 d . . . . .
C44 C 0.31788(15) 0.32283(18) 0.38501(15) 0.0335(8) Uani 1 1 d . . . . .
Cl2 Cl 0.16349(8) -0.29755(8) 0.63463(8) 0.0924(5) Uani 1 1 d . U . . .
O26 O 0.1945(3) -0.3585(3) 0.6348(3) 0.1357(19) Uani 1 1 d . U . . .
O27 O 0.1141(3) -0.3036(3) 0.5949(3) 0.159(2) Uani 1 1 d . U . . .
O24 O 0.1930(2) -0.2402(2) 0.6153(2) 0.0999(13) Uani 1 1 d . U . . .
O25 O 0.1495(3) -0.2864(3) 0.6964(3) 0.156(2) Uani 1 1 d . U . . .
O17 O 0.0089(3) 0.3132(3) 0.6036(2) 0.130(2) Uani 1 1 d . U . . .
H17A H -0.0237 0.3306 0.5994 0.195 Uiso 1 1 calc GR U . . .
C81 C 0.0202(4) 0.2866(6) 0.5440(4) 0.161(4) Uani 1 1 d . U . . .
H81A H -0.0033 0.3110 0.5098 0.241 Uiso 1 1 calc R U . . .
H81B H 0.0113 0.2373 0.5415 0.241 Uiso 1 1 calc R U . . .
H81C H 0.0604 0.2933 0.5401 0.241 Uiso 1 1 calc R U . . .
O15 O 0.4893(3) 0.2941(4) 0.3809(3) 0.143(2) Uani 1 1 d . . . . .
H15A H 0.5235 0.2897 0.3759 0.214 Uiso 1 1 calc GR . . . .
C79 C 0.4827(4) 0.2755(6) 0.4416(4) 0.151(4) Uani 1 1 d . . . . .
H79A H 0.4424 0.2680 0.4443 0.226 Uiso 1 1 calc R . . . .
H79B H 0.4972 0.3124 0.4707 0.226 Uiso 1 1 calc R . . . .
H79C H 0.5039 0.2330 0.4530 0.226 Uiso 1 1 calc R . . . .
O107 O 0.05448(16) 0.2452(2) 0.22116(18) 0.0786(10) Uiso 1 1 d . . . . .
H107 H 0.0440 0.2158 0.1931 0.118 Uiso 1 1 calc GR . . . .
C95 C 0.0258(2) 0.2344(3) 0.2722(2) 0.0678(13) Uiso 1 1 d . . . . .
H95A H -0.0148 0.2428 0.2597 0.102 Uiso 1 1 calc R . . . .
H95B H 0.0404 0.2661 0.3063 0.102 Uiso 1 1 calc R . . . .
H95C H 0.0316 0.1867 0.2868 0.102 Uiso 1 1 calc R . . . .
O139 O 0.4417(2) 0.2694(4) 0.7617(3) 0.156(3) Uani 1 1 d . U . . .
H139 H 0.4626 0.2636 0.7962 0.234 Uiso 1 1 d R U . . .
C168 C 0.4723(3) 0.2550(4) 0.7125(3) 0.107(2) Uani 1 1 d . U . . .
H16A H 0.4615 0.2875 0.6779 0.161 Uiso 1 1 calc R U . . .
H16B H 0.4639 0.2078 0.6975 0.161 Uiso 1 1 calc R U . . .
H16C H 0.5130 0.2593 0.7273 0.161 Uiso 1 1 calc R U . . .
Cl1 Cl 0.35437(16) -0.32592(15) 0.39586(19) 0.1752(13) Uani 1 1 d D U . . .
O0AA_a O 0.3193(4) -0.2615(4) 0.3972(5) 0.085(2) Uiso 0.5 1 d D U P A 1
O1AA_a O 0.3095(7) -0.3749(9) 0.3831(9) 0.187(8) Uiso 0.5 1 d D U P A 1
O2AA_a O 0.3681(11) -0.3115(12) 0.3319(8) 0.257(10) Uiso 0.5 1 d D U P A 1
O7AA O -0.0634(4) 0.4091(5) 0.5649(5) 0.116(3) Uiso 0.5 1 d D . P . .
H7AA H -0.0943 0.3875 0.5627 0.173 Uiso 0.5 1 d R . P . .
O5AA O 0.4087(5) -0.3151(6) 0.6616(6) 0.142(4) Uiso 0.5 1 d D . P . .
H5AA H 0.3848 -0.3252 0.6856 0.214 Uiso 0.5 1 d R . P . .
O6AA O 0.3569(6) -0.2318(8) 0.7388(7) 0.190(6) Uiso 0.5 1 d D . P . .
H6AA H 0.3623 -0.1890 0.7390 0.285 Uiso 0.5 1 d R . P . .
O4AA O 0.1452(9) -0.3446(12) 0.3836(11) 0.268(9) Uiso 0.5 1 d D . P . .
H4AA H 0.1661 -0.3691 0.4096 0.402 Uiso 0.5 1 d R . P . .
C0AA C 0.1641(12) -0.3397(15) 0.3236(13) 0.238(12) Uiso 0.5 1 d D . P . .
H0AA H 0.1332 -0.3531 0.2908 0.357 Uiso 0.5 1 calc R . P . .
H0AB H 0.1965 -0.3706 0.3224 0.357 Uiso 0.5 1 calc R . P . .
H0AC H 0.1755 -0.2922 0.3165 0.357 Uiso 0.5 1 calc R . P . .
C1AA C 0.4018(8) -0.3619(10) 0.6044(8) 0.154(7) Uiso 0.5 1 d D . P . .
H1AA H 0.3808 -0.3375 0.5684 0.232 Uiso 0.5 1 calc R . P . .
H1AB H 0.3809 -0.4034 0.6134 0.232 Uiso 0.5 1 calc R . P . .
H1AC H 0.4394 -0.3750 0.5943 0.232 Uiso 0.5 1 calc R . P . .
C2AA C 0.3023(7) -0.2469(10) 0.7362(9) 0.143(6) Uiso 0.5 1 d D . P . .
H2AA H 0.2798 -0.2144 0.7080 0.214 Uiso 0.5 1 calc R . P . .
H2AB H 0.2912 -0.2436 0.7785 0.214 Uiso 0.5 1 calc R . P . .
H2AC H 0.2955 -0.2939 0.7201 0.214 Uiso 0.5 1 calc R . P . .
C3AA C -0.0564(8) 0.4338(10) 0.5035(8) 0.148(6) Uiso 0.5 1 d D . P . .
H3AA H -0.0542 0.3946 0.4751 0.222 Uiso 0.5 1 calc R . P . .
H3AB H -0.0213 0.4609 0.5061 0.222 Uiso 0.5 1 calc R . P . .
H3AC H -0.0888 0.4629 0.4873 0.222 Uiso 0.5 1 calc R . P . .
O3AA_a O 0.3703(10) -0.3695(12) 0.4500(8) 0.274(10) Uiso 0.5 1 d D U P A 1
O3AB_b O 0.4033(8) -0.3142(13) 0.4345(10) 0.248(9) Uiso 0.5 1 d D . P A 2
O2AB_b O 0.4096(5) -0.3171(7) 0.3722(7) 0.146(4) Uiso 0.5 1 d D . P A 2
O0AB_b O 0.3352(9) -0.2725(10) 0.4284(10) 0.229(9) Uiso 0.5 1 d D . P A 2
O1AB_b O 0.3261(5) -0.3746(6) 0.3614(6) 0.112(4) Uiso 0.5 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 O14 1.961(2) . ?
Cu2 O5 1.903(2) . ?
Cu2 O11 2.056(2) . ?
Cu2 O10 2.424(2) . ?
Cu2 N4 1.976(3) . ?
Cu3 O13 1.959(2) . ?
Cu3 O2 2.045(2) . ?
Cu3 O1 2.412(2) . ?
Cu3 O8 1.900(2) . ?
Cu3 N7 1.978(3) . ?
Cu4 O13 1.912(2) . ?
Cu4 O12 2.032(2) . ?
Cu4 O2 2.659(2) . ?
Cu4 O6 2.319(2) . ?
Cu4 O11 1.960(2) . ?
Cu4 N10 1.986(3) . ?
Cu1 O14 1.917(2) . ?
Cu1 O3 2.031(2) . ?
Cu1 O2 1.966(2) . ?
Cu1 O9 2.318(2) . ?
Cu1 N1 1.988(3) . ?
O13 C77 1.423(4) . ?
O14 C78 1.444(4) . ?
O12 C68 1.261(4) . ?
O5 C26 1.293(4) . ?
O4 C20 1.431(5) . ?
O4 C21 1.366(5) . ?
O3 C11 1.262(4) . ?
O2 C7 1.338(4) . ?
O1 C1 1.430(4) . ?
O1 C2 1.374(4) . ?
O6 C30 1.239(4) . ?
O11 C64 1.336(4) . ?
O10 C58 1.428(4) . ?
O10 C59 1.368(4) . ?
O9 C48 1.240(4) . ?
O7 C39 1.418(5) . ?
O7 C40 1.356(5) . ?
O8 C45 1.291(4) . ?
N4 C27 1.296(4) . ?
N4 C28 1.428(4) . ?
N5 N6 1.401(4) . ?
N5 C32 1.473(4) . ?
N5 C29 1.381(4) . ?
N6 C30 1.399(4) . ?
N6 C33 1.420(5) . ?
N1 C8 1.295(4) . ?
N1 C9 1.396(4) . ?
N2 N3 1.410(5) . ?
N2 C13 1.474(6) . ?
N2 C10 1.370(5) . ?
N3 C14 1.416(5) . ?
N3 C11 1.364(4) . ?
N10 C65 1.294(4) . ?
N10 C66 1.404(4) . ?
N11 N12 1.417(4) . ?
N11 C67 1.379(5) . ?
N11 C70 1.466(5) . ?
N12 C71 1.420(4) . ?
N12 C68 1.360(4) . ?
N7 C46 1.288(4) . ?
N7 C47 1.429(4) . ?
N8 N9 1.399(4) . ?
N8 C51 1.468(4) . ?
N8 C49 1.389(5) . ?
N9 C52 1.424(5) . ?
N9 C48 1.396(4) . ?
C73 H73 0.9500 . ?
C73 C72 1.386(6) . ?
C73 C74 1.378(7) . ?
C72 H72 0.9500 . ?
C72 C71 1.379(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.386(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.389(5) . ?
C71 C76 1.379(5) . ?
C67 C69 1.488(6) . ?
C67 C66 1.362(5) . ?
C68 C66 1.415(5) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.387(7) . ?
C22 C21 1.366(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.354(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.418(5) . ?
C25 C26 1.395(5) . ?
C25 C27 1.430(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(5) . ?
C18 C17 1.392(7) . ?
C19 H19 0.9500 . ?
C19 C14 1.372(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.444(5) . ?
C30 C28 1.428(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C29 1.484(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.380(5) . ?
C33 C34 1.397(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.351(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.368(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.419(5) . ?
C5 C4 1.350(5) . ?
C6 C7 1.403(5) . ?
C6 C8 1.432(5) . ?
C7 C2 1.421(4) . ?
C8 H8 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.367(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(5) . ?
C4 H4 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.375(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(7) . ?
C16 H16 0.9500 . ?
C9 C10 1.368(5) . ?
C9 C11 1.403(5) . ?
C10 C12 1.506(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.372(6) . ?
C55 C54 1.385(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.395(5) . ?
C57 H57 0.9500 . ?
C57 C52 1.397(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.380(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.372(6) . ?
C54 H54 0.9500 . ?
C63 C64 1.397(5) . ?
C63 C65 1.437(5) . ?
C63 C62 1.421(5) . ?
C64 C59 1.419(4) . ?
C65 H65 0.9500 . ?
C59 C60 1.371(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.401(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.364(5) . ?
C62 H62 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.478(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.386(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.369(6) . ?
C40 C45 1.445(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.400(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(6) . ?
C37 H37 0.9500 . ?
C46 H46 0.9500 . ?
C46 C44 1.425(5) . ?
C47 C48 1.428(5) . ?
C47 C49 1.350(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.346(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.419(5) . ?
C45 C44 1.410(5) . ?
Cl2 O26 1.393(5) . ?
Cl2 O27 1.357(6) . ?
Cl2 O24 1.408(4) . ?
Cl2 O25 1.424(6) . ?
O17 H17A 0.8400 . ?
O17 C81 1.435(10) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O15 H15A 0.8400 . ?
O15 C79 1.377(9) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O107 H107 0.8400 . ?
O107 C95 1.381(6) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
O139 H139 0.8401 . ?
O139 C168 1.389(7) . ?
C168 H16A 0.9800 . ?
C168 H16B 0.9800 . ?
C168 H16C 0.9800 . ?
Cl1 O0AA_a 1.505(7) . ?
Cl1 O1AA_a 1.427(12) . ?
Cl1 O2AA_a 1.478(13) . ?
Cl1 O3AA_a 1.443(13) . ?
Cl1 O3AB_b 1.351(15) . ?
Cl1 O2AB_b 1.482(11) . ?
Cl1 O0AB_b 1.361(15) . ?
Cl1 O1AB_b 1.323(10) . ?
O7AA H7AA 0.8401 . ?
O7AA C3AA 1.432(14) . ?
O5AA H5AA 0.8400 . ?
O5AA C1AA 1.516(14) . ?
O6AA H6AA 0.8400 . ?
O6AA C2AA 1.324(14) . ?
O4AA H4AA 0.8400 . ?
O4AA C0AA 1.420(16) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
O3AB_b O2AB_b 1.36(2) . ?
O3AB_b O0AB_b 1.80(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
O14 Cu2 O11 85.79(9) . . ?
O14 Cu2 O10 93.16(8) . . ?
O14 Cu2 N4 177.33(10) . . ?
O5 Cu2 O14 90.02(10) . . ?
O5 Cu2 O11 173.84(10) . . ?
O5 Cu2 O10 105.17(10) . . ?
O5 Cu2 N4 91.50(11) . . ?
O11 Cu2 O10 70.62(8) . . ?
N4 Cu2 O11 92.86(10) . . ?
N4 Cu2 O10 88.56(9) . . ?
O13 Cu3 O2 86.04(9) . . ?
O13 Cu3 O1 94.18(8) . . ?
O13 Cu3 N7 176.15(9) . . ?
O2 Cu3 O1 70.81(8) . . ?
O8 Cu3 O13 90.09(9) . . ?
O8 Cu3 O2 174.61(10) . . ?
O8 Cu3 O1 105.81(9) . . ?
O8 Cu3 N7 91.09(10) . . ?
N7 Cu3 O2 93.02(10) . . ?
N7 Cu3 O1 89.03(9) . . ?
O13 Cu4 O12 95.45(9) . . ?
O13 Cu4 O2 71.30(8) . . ?
O13 Cu4 O6 95.89(9) . . ?
O13 Cu4 O11 87.82(9) . . ?
O13 Cu4 N10 171.73(10) . . ?
O12 Cu4 O2 94.66(8) . . ?
O12 Cu4 O6 94.33(8) . . ?
O6 Cu4 O2 164.99(8) . . ?
O11 Cu4 O12 173.60(9) . . ?
O11 Cu4 O2 81.14(7) . . ?
O11 Cu4 O6 90.81(8) . . ?
O11 Cu4 N10 90.03(10) . . ?
N10 Cu4 O12 85.97(10) . . ?
N10 Cu4 O2 100.48(9) . . ?
N10 Cu4 O6 92.13(10) . . ?
O14 Cu1 O3 95.74(9) . . ?
O14 Cu1 O2 87.81(9) . . ?
O14 Cu1 O9 96.64(9) . . ?
O14 Cu1 N1 171.26(10) . . ?
O3 Cu1 O9 93.68(8) . . ?
O2 Cu1 O3 173.63(9) . . ?
O2 Cu1 O9 91.15(8) . . ?
O2 Cu1 N1 89.92(10) . . ?
N1 Cu1 O3 85.78(11) . . ?
N1 Cu1 O9 91.85(10) . . ?
Cu4 O13 Cu3 115.28(10) . . ?
C77 O13 Cu3 118.26(19) . . ?
C77 O13 Cu4 114.9(2) . . ?
Cu1 O14 Cu2 115.78(10) . . ?
C78 O14 Cu2 118.1(2) . . ?
C78 O14 Cu1 114.0(2) . . ?
C68 O12 Cu4 105.87(19) . . ?
C26 O5 Cu2 127.7(2) . . ?
C21 O4 C20 117.5(4) . . ?
C11 O3 Cu1 105.7(2) . . ?
C7 O2 Cu1 127.64(19) . . ?
C1 O1 Cu3 127.9(2) . . ?
C2 O1 Cu3 112.55(17) . . ?
C2 O1 C1 117.7(3) . . ?
C30 O6 Cu4 115.18(19) . . ?
Cu4 O11 Cu2 105.27(10) . . ?
C64 O11 Cu2 124.27(19) . . ?
C64 O11 Cu4 128.21(19) . . ?
C58 O10 Cu2 127.4(2) . . ?
C59 O10 Cu2 112.40(18) . . ?
C59 O10 C58 118.2(3) . . ?
C48 O9 Cu1 115.6(2) . . ?
C40 O7 C39 116.7(4) . . ?
C45 O8 Cu3 126.5(2) . . ?
C27 N4 Cu2 123.8(2) . . ?
C27 N4 C28 115.9(3) . . ?
C28 N4 Cu2 120.1(2) . . ?
N6 N5 C32 115.7(3) . . ?
C29 N5 N6 106.6(3) . . ?
C29 N5 C32 120.2(3) . . ?
N5 N6 C33 119.5(3) . . ?
C30 N6 N5 109.3(3) . . ?
C30 N6 C33 124.0(3) . . ?
C8 N1 Cu1 127.7(2) . . ?
C8 N1 C9 124.0(3) . . ?
C9 N1 Cu1 108.0(2) . . ?
N3 N2 C13 114.2(4) . . ?
C10 N2 N3 107.7(3) . . ?
C10 N2 C13 121.1(5) . . ?
N2 N3 C14 119.7(3) . . ?
C11 N3 N2 108.0(3) . . ?
C11 N3 C14 129.4(4) . . ?
C65 N10 Cu4 127.5(2) . . ?
C65 N10 C66 124.1(3) . . ?
C66 N10 Cu4 108.2(2) . . ?
N12 N11 C70 114.3(3) . . ?
C67 N11 N12 107.5(3) . . ?
C67 N11 C70 120.5(4) . . ?
N11 N12 C71 119.9(3) . . ?
C68 N12 N11 108.3(3) . . ?
C68 N12 C71 128.7(3) . . ?
C46 N7 Cu3 122.7(2) . . ?
C46 N7 C47 116.9(3) . . ?
C47 N7 Cu3 120.5(2) . . ?
N9 N8 C51 116.0(3) . . ?
C49 N8 N9 106.6(3) . . ?
C49 N8 C51 120.3(3) . . ?
N8 N9 C52 119.6(3) . . ?
C48 N9 N8 109.4(3) . . ?
C48 N9 C52 123.8(3) . . ?
C72 C73 H73 120.4 . . ?
C74 C73 H73 120.4 . . ?
C74 C73 C72 119.2(4) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 C73 120.1(4) . . ?
C71 C72 H72 120.0 . . ?
C73 C74 H74 119.7 . . ?
C73 C74 C75 120.6(4) . . ?
C75 C74 H74 119.7 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.1(4) . . ?
C76 C75 H75 120.0 . . ?
C72 C71 N12 120.5(4) . . ?
C72 C71 C76 121.0(3) . . ?
C76 C71 N12 118.5(3) . . ?
N11 C67 C69 120.2(3) . . ?
C66 C67 N11 108.0(3) . . ?
C66 C67 C69 131.8(3) . . ?
O12 C68 N12 127.2(3) . . ?
O12 C68 C66 125.9(3) . . ?
N12 C68 C66 106.9(3) . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N11 C70 H70A 109.5 . . ?
N11 C70 H70B 109.5 . . ?
N11 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C75 C76 H76 120.5 . . ?
C71 C76 C75 118.9(4) . . ?
C71 C76 H76 120.5 . . ?
O13 C77 H77A 109.5 . . ?
O13 C77 H77B 109.5 . . ?
O13 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O14 C78 H78A 109.5 . . ?
O14 C78 H78B 109.5 . . ?
O14 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C27 117.6(4) . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 C27 121.2(3) . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C18 C19 H19 120.8 . . ?
C14 C19 C18 118.4(4) . . ?
C14 C19 H19 120.8 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 C26 113.6(4) . . ?
C22 C21 O4 125.4(4) . . ?
C22 C21 C26 121.0(4) . . ?
O6 C30 N6 123.3(3) . . ?
O6 C30 C28 132.0(3) . . ?
N6 C30 C28 104.7(3) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 N6 120.9(3) . . ?
C38 C33 C34 120.6(3) . . ?
C34 C33 N6 118.5(3) . . ?
O5 C26 C25 125.4(3) . . ?
O5 C26 C21 117.9(3) . . ?
C25 C26 C21 116.7(3) . . ?
N4 C27 C25 127.0(3) . . ?
N4 C27 H27 116.5 . . ?
C25 C27 H27 116.5 . . ?
N4 C28 C30 124.5(3) . . ?
C29 C28 N4 126.0(3) . . ?
C29 C28 C30 109.3(3) . . ?
N5 C29 C31 120.3(3) . . ?
C28 C29 N5 109.5(3) . . ?
C28 C29 C31 130.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(4) . . ?
C5 C6 C8 117.2(3) . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 C8 123.5(3) . . ?
O2 C7 C6 124.0(3) . . ?
O2 C7 C2 118.1(3) . . ?
C6 C7 C2 117.9(3) . . ?
N1 C8 C6 125.3(3) . . ?
N1 C8 H8 117.4 . . ?
C6 C8 H8 117.4 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 113.5(3) . . ?
C3 C2 O1 125.3(3) . . ?
C3 C2 C7 121.2(3) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 N3 118.2(4) . . ?
C19 C14 C15 121.1(4) . . ?
C15 C14 N3 120.7(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
N1 C9 C11 114.5(3) . . ?
C10 C9 N1 136.7(4) . . ?
C10 C9 C11 108.6(3) . . ?
N2 C10 C12 121.5(4) . . ?
C9 C10 N2 108.3(4) . . ?
C9 C10 C12 130.2(4) . . ?
O3 C11 N3 126.7(3) . . ?
O3 C11 C9 126.0(3) . . ?
N3 C11 C9 107.3(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C56 C55 H55 119.8 . . ?
C56 C55 C54 120.4(4) . . ?
C54 C55 H55 119.8 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0(4) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.6 . . ?
C56 C57 C52 118.8(4) . . ?
C52 C57 H57 120.6 . . ?
O10 C58 H58A 109.5 . . ?
O10 C58 H58B 109.5 . . ?
O10 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N8 C51 H51A 109.5 . . ?
N8 C51 H51B 109.5 . . ?
N8 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 N9 118.0(3) . . ?
C53 C52 N9 121.1(3) . . ?
C53 C52 C57 120.9(4) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.4(4) . . ?
C54 C53 H53 120.3 . . ?
C55 C54 H54 119.7 . . ?
C53 C54 C55 120.6(4) . . ?
C53 C54 H54 119.7 . . ?
C64 C63 C65 123.8(3) . . ?
C64 C63 C62 119.9(3) . . ?
C62 C63 C65 116.3(3) . . ?
O11 C64 C63 123.6(3) . . ?
O11 C64 C59 118.3(3) . . ?
C63 C64 C59 118.1(3) . . ?
N10 C65 C63 125.2(3) . . ?
N10 C65 H65 117.4 . . ?
C63 C65 H65 117.4 . . ?
N10 C66 C68 114.1(3) . . ?
C67 C66 N10 136.7(3) . . ?
C67 C66 C68 109.1(3) . . ?
O10 C59 C64 113.8(3) . . ?
O10 C59 C60 124.8(3) . . ?
C60 C59 C64 121.3(3) . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0(3) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(3) . . ?
C62 C61 H61 119.9 . . ?
C63 C62 H62 119.7 . . ?
C61 C62 C63 120.5(4) . . ?
C61 C62 H62 119.7 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C33 C38 H38 120.3 . . ?
C33 C38 C37 119.4(4) . . ?
C37 C38 H38 120.3 . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O7 C40 C41 126.8(4) . . ?
O7 C40 C45 113.7(3) . . ?
C41 C40 C45 119.5(4) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.7(4) . . ?
C42 C41 H41 119.1 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 H37 120.0 . . ?
N7 C46 H46 116.2 . . ?
N7 C46 C44 127.6(3) . . ?
C44 C46 H46 116.2 . . ?
C48 C47 N7 124.1(3) . . ?
C49 C47 N7 126.2(3) . . ?
C49 C47 C48 109.4(3) . . ?
O9 C48 N9 123.4(3) . . ?
O9 C48 C47 131.8(3) . . ?
N9 C48 C47 104.7(3) . . ?
N8 C49 C50 120.1(3) . . ?
C47 C49 N8 109.1(3) . . ?
C47 C49 C50 130.8(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(4) . . ?
C44 C43 H43 119.6 . . ?
O8 C45 C40 117.7(3) . . ?
O8 C45 C44 124.6(3) . . ?
C44 C45 C40 117.6(3) . . ?
C43 C44 C46 118.8(3) . . ?
C45 C44 C46 120.7(3) . . ?
C45 C44 C43 120.2(3) . . ?
O26 Cl2 O24 112.7(3) . . ?
O26 Cl2 O25 108.5(3) . . ?
O27 Cl2 O26 110.0(4) . . ?
O27 Cl2 O24 107.8(3) . . ?
O27 Cl2 O25 107.6(5) . . ?
O24 Cl2 O25 110.0(3) . . ?
C81 O17 H17A 109.5 . . ?
O17 C81 H81A 109.5 . . ?
O17 C81 H81B 109.5 . . ?
O17 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 O15 H15A 109.5 . . ?
O15 C79 H79A 109.5 . . ?
O15 C79 H79B 109.5 . . ?
O15 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C95 O107 H107 109.5 . . ?
O107 C95 H95A 109.5 . . ?
O107 C95 H95B 109.5 . . ?
O107 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C168 O139 H139 109.4 . . ?
O139 C168 H16A 109.5 . . ?
O139 C168 H16B 109.5 . . ?
O139 C168 H16C 109.5 . . ?
H16A C168 H16B 109.5 . . ?
H16A C168 H16C 109.5 . . ?
H16B C168 H16C 109.5 . . ?
O1AA_a Cl1 O0AA_a 98.9(9) . . ?
O1AA_a Cl1 O2AA_a 101.7(13) . . ?
O1AA_a Cl1 O3AA_a 82.6(12) . . ?
O2AA_a Cl1 O0AA_a 93.1(11) . . ?
O3AA_a Cl1 O0AA_a 123.7(10) . . ?
O3AA_a Cl1 O2AA_a 142.1(14) . . ?
O3AB_b Cl1 O2AB_b 57.3(10) . . ?
O3AB_b Cl1 O0AB_b 83.1(13) . . ?
O0AB_b Cl1 O2AB_b 117.5(11) . . ?
O1AB_b Cl1 O3AB_b 142.2(12) . . ?
O1AB_b Cl1 O2AB_b 107.3(8) . . ?
O1AB_b Cl1 O0AB_b 130.4(12) . . ?
C3AA O7AA H7AA 109.1 . . ?
C1AA O5AA H5AA 110.3 . . ?
C2AA O6AA H6AA 111.5 . . ?
C0AA O4AA H4AA 114.0 . . ?
O4AA C0AA H0AA 109.5 . . ?
O4AA C0AA H0AB 109.5 . . ?
O4AA C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
O5AA C1AA H1AA 109.5 . . ?
O5AA C1AA H1AB 109.5 . . ?
O5AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
O6AA C2AA H2AA 109.5 . . ?
O6AA C2AA H2AB 109.5 . . ?
O6AA C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
O7AA C3AA H3AA 109.5 . . ?
O7AA C3AA H3AB 109.5 . . ?
O7AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
Cl1 O3AB_b O2AB_b 66.1(10) . . ?
Cl1 O3AB_b O0AB_b 48.7(8) . . ?
O2AB_b O3AB_b O0AB_b 99.6(14) . . ?
O3AB_b O2AB_b Cl1 56.5(8) . . ?
Cl1 O0AB_b O3AB_b 48.2(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O5 C26 C25 11.7(5) . . . . ?
Cu2 O5 C26 C21 -170.7(2) . . . . ?
Cu2 O11 C64 C63 174.0(2) . . . . ?
Cu2 O11 C64 C59 -8.3(4) . . . . ?
Cu2 O10 C59 C64 2.6(3) . . . . ?
Cu2 O10 C59 C60 -176.2(3) . . . . ?
Cu2 N4 C27 C25 -3.5(5) . . . . ?
Cu2 N4 C28 C30 -74.6(4) . . . . ?
Cu2 N4 C28 C29 99.6(3) . . . . ?
Cu3 O1 C2 C7 3.8(3) . . . . ?
Cu3 O1 C2 C3 -176.0(3) . . . . ?
Cu3 O8 C45 C40 -163.7(2) . . . . ?
Cu3 O8 C45 C44 18.7(4) . . . . ?
Cu3 N7 C46 C44 -6.7(5) . . . . ?
Cu3 N7 C47 C48 -75.6(4) . . . . ?
Cu3 N7 C47 C49 97.3(3) . . . . ?
Cu4 O12 C68 N12 -177.2(3) . . . . ?
Cu4 O12 C68 C66 0.0(4) . . . . ?
Cu4 O6 C30 N6 -115.2(3) . . . . ?
Cu4 O6 C30 C28 62.0(4) . . . . ?
Cu4 O11 C64 C63 13.7(4) . . . . ?
Cu4 O11 C64 C59 -168.7(2) . . . . ?
Cu4 N10 C65 C63 -4.4(5) . . . . ?
Cu4 N10 C66 C67 175.0(4) . . . . ?
Cu4 N10 C66 C68 0.1(3) . . . . ?
Cu1 O3 C11 N3 -177.5(3) . . . . ?
Cu1 O3 C11 C9 -0.2(4) . . . . ?
Cu1 O2 C7 C6 15.1(4) . . . . ?
Cu1 O2 C7 C2 -166.7(2) . . . . ?
Cu1 O9 C48 N9 -115.9(3) . . . . ?
Cu1 O9 C48 C47 60.9(4) . . . . ?
Cu1 N1 C8 C6 -3.8(5) . . . . ?
Cu1 N1 C9 C10 174.4(5) . . . . ?
Cu1 N1 C9 C11 0.3(4) . . . . ?
O13 Cu3 O8 C45 148.5(3) . . . . ?
O12 C68 C66 N10 -0.1(5) . . . . ?
O12 C68 C66 C67 -176.4(3) . . . . ?
O4 C21 C26 O5 -0.6(5) . . . . ?
O4 C21 C26 C25 177.1(3) . . . . ?
O2 C7 C2 O1 1.6(4) . . . . ?
O2 C7 C2 C3 -178.6(3) . . . . ?
O1 Cu3 O8 C45 -117.1(3) . . . . ?
O1 C2 C3 C4 -178.8(3) . . . . ?
O6 C30 C28 N4 1.2(6) . . . . ?
O6 C30 C28 C29 -173.9(4) . . . . ?
O11 C64 C59 O10 2.7(4) . . . . ?
O11 C64 C59 C60 -178.4(3) . . . . ?
O10 C59 C60 C61 179.8(3) . . . . ?
O7 C40 C41 C42 -178.7(4) . . . . ?
O7 C40 C45 O8 -0.7(4) . . . . ?
O7 C40 C45 C44 177.0(3) . . . . ?
O8 C45 C44 C46 5.9(5) . . . . ?
O8 C45 C44 C43 179.2(3) . . . . ?
N4 C28 C29 N5 -173.8(3) . . . . ?
N4 C28 C29 C31 4.3(6) . . . . ?
N5 N6 C30 O6 170.7(3) . . . . ?
N5 N6 C30 C28 -7.1(4) . . . . ?
N5 N6 C33 C38 -21.5(5) . . . . ?
N5 N6 C33 C34 158.5(3) . . . . ?
N6 N5 C29 C31 176.2(3) . . . . ?
N6 N5 C29 C28 -5.6(4) . . . . ?
N6 C30 C28 N4 178.7(3) . . . . ?
N6 C30 C28 C29 3.7(4) . . . . ?
N6 C33 C38 C37 -178.9(3) . . . . ?
N6 C33 C34 C35 178.3(3) . . . . ?
N1 C9 C10 N2 -173.8(4) . . . . ?
N1 C9 C10 C12 6.7(10) . . . . ?
N1 C9 C11 O3 0.0(5) . . . . ?
N1 C9 C11 N3 177.7(3) . . . . ?
N2 N3 C14 C19 153.3(4) . . . . ?
N2 N3 C14 C15 -28.2(6) . . . . ?
N2 N3 C11 O3 174.1(4) . . . . ?
N2 N3 C11 C9 -3.5(4) . . . . ?
N3 N2 C10 C9 -2.7(5) . . . . ?
N3 N2 C10 C12 176.9(5) . . . . ?
N3 C14 C15 C16 178.0(4) . . . . ?
N11 N12 C71 C72 -29.0(5) . . . . ?
N11 N12 C71 C76 153.0(3) . . . . ?
N11 N12 C68 O12 174.2(3) . . . . ?
N11 N12 C68 C66 -3.4(4) . . . . ?
N11 C67 C66 N10 -173.7(4) . . . . ?
N11 C67 C66 C68 1.5(4) . . . . ?
N12 N11 C67 C69 177.3(4) . . . . ?
N12 N11 C67 C66 -3.6(4) . . . . ?
N12 C71 C76 C75 179.6(3) . . . . ?
N12 C68 C66 N10 177.6(3) . . . . ?
N12 C68 C66 C67 1.3(4) . . . . ?
N7 Cu3 O8 C45 -27.8(3) . . . . ?
N7 C46 C44 C43 174.8(3) . . . . ?
N7 C46 C44 C45 -11.8(5) . . . . ?
N7 C47 C48 O9 0.8(6) . . . . ?
N7 C47 C48 N9 178.1(3) . . . . ?
N7 C47 C49 N8 -172.7(3) . . . . ?
N7 C47 C49 C50 5.7(6) . . . . ?
N8 N9 C52 C57 158.6(3) . . . . ?
N8 N9 C52 C53 -21.5(5) . . . . ?
N8 N9 C48 O9 169.9(3) . . . . ?
N8 N9 C48 C47 -7.7(4) . . . . ?
N9 N8 C49 C50 175.5(3) . . . . ?
N9 N8 C49 C47 -5.9(4) . . . . ?
N9 C52 C53 C54 -179.9(3) . . . . ?
C73 C72 C71 N12 179.0(4) . . . . ?
C73 C72 C71 C76 -3.1(6) . . . . ?
C73 C74 C75 C76 -0.3(6) . . . . ?
C72 C73 C74 C75 -1.2(6) . . . . ?
C72 C71 C76 C75 1.6(5) . . . . ?
C74 C73 C72 C71 2.9(6) . . . . ?
C74 C75 C76 C71 0.1(5) . . . . ?
C71 N12 C68 O12 14.8(6) . . . . ?
C71 N12 C68 C66 -162.8(3) . . . . ?
C67 N11 N12 C71 165.9(3) . . . . ?
C67 N11 N12 C68 4.4(4) . . . . ?
C68 N12 C71 C72 128.3(4) . . . . ?
C68 N12 C71 C76 -49.6(5) . . . . ?
C69 C67 C66 N10 5.3(8) . . . . ?
C69 C67 C66 C68 -179.6(5) . . . . ?
C70 N11 N12 C71 -57.5(5) . . . . ?
C70 N11 N12 C68 141.0(4) . . . . ?
C70 N11 C67 C69 44.0(6) . . . . ?
C70 N11 C67 C66 -136.9(4) . . . . ?
C22 C23 C24 C25 -1.3(6) . . . . ?
C22 C21 C26 O5 -178.8(3) . . . . ?
C22 C21 C26 C25 -1.0(5) . . . . ?
C23 C22 C21 O4 -178.6(4) . . . . ?
C23 C22 C21 C26 -0.7(6) . . . . ?
C23 C24 C25 C26 -0.4(6) . . . . ?
C23 C24 C25 C27 172.4(4) . . . . ?
C24 C25 C26 O5 179.1(3) . . . . ?
C24 C25 C26 C21 1.5(5) . . . . ?
C24 C25 C27 N4 176.6(3) . . . . ?
C18 C19 C14 N3 -180.0(3) . . . . ?
C18 C19 C14 C15 1.6(6) . . . . ?
C18 C17 C16 C15 -0.8(7) . . . . ?
C19 C18 C17 C16 -1.1(7) . . . . ?
C19 C14 C15 C16 -3.6(7) . . . . ?
C20 O4 C21 C22 -3.0(6) . . . . ?
C20 O4 C21 C26 179.0(4) . . . . ?
C21 C22 C23 C24 1.8(6) . . . . ?
C30 N6 C33 C38 125.7(4) . . . . ?
C30 N6 C33 C34 -54.2(4) . . . . ?
C30 C28 C29 N5 1.2(4) . . . . ?
C30 C28 C29 C31 179.2(3) . . . . ?
C32 N5 N6 C30 144.6(3) . . . . ?
C32 N5 N6 C33 -63.8(4) . . . . ?
C32 N5 C29 C31 42.0(5) . . . . ?
C32 N5 C29 C28 -139.8(3) . . . . ?
C33 N6 C30 O6 20.6(5) . . . . ?
C33 N6 C30 C28 -157.2(3) . . . . ?
C33 C38 C37 C36 -0.6(6) . . . . ?
C33 C34 C35 C36 1.8(5) . . . . ?
C26 C25 C27 N4 -10.5(5) . . . . ?
C27 N4 C28 C30 109.5(4) . . . . ?
C27 N4 C28 C29 -76.3(4) . . . . ?
C27 C25 C26 O5 6.5(5) . . . . ?
C27 C25 C26 C21 -171.1(3) . . . . ?
C28 N4 C27 C25 172.2(3) . . . . ?
C29 N5 N6 C30 8.0(4) . . . . ?
C29 N5 N6 C33 159.6(3) . . . . ?
C17 C18 C19 C14 0.8(6) . . . . ?
C5 C6 C7 O2 177.4(3) . . . . ?
C5 C6 C7 C2 -0.8(5) . . . . ?
C5 C6 C8 N1 176.8(3) . . . . ?
C6 C5 C4 C3 0.3(6) . . . . ?
C6 C7 C2 O1 179.9(3) . . . . ?
C6 C7 C2 C3 -0.3(5) . . . . ?
C7 C6 C8 N1 -2.3(6) . . . . ?
C7 C2 C3 C4 1.4(5) . . . . ?
C8 N1 C9 C10 -11.1(7) . . . . ?
C8 N1 C9 C11 174.7(3) . . . . ?
C8 C6 C7 O2 -3.5(5) . . . . ?
C8 C6 C7 C2 178.3(3) . . . . ?
C1 O1 C2 C7 -161.9(3) . . . . ?
C1 O1 C2 C3 18.3(5) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C4 C5 C6 C8 -178.3(4) . . . . ?
C13 N2 N3 C14 -56.1(6) . . . . ?
C13 N2 N3 C11 141.4(4) . . . . ?
C13 N2 C10 C9 -136.7(5) . . . . ?
C13 N2 C10 C12 42.8(8) . . . . ?
C14 N3 C11 O3 13.9(7) . . . . ?
C14 N3 C11 C9 -163.7(4) . . . . ?
C14 C15 C16 C17 3.2(7) . . . . ?
C9 N1 C8 C6 -177.1(3) . . . . ?
C10 N2 N3 C14 166.4(4) . . . . ?
C10 N2 N3 C11 3.9(5) . . . . ?
C10 C9 C11 O3 -175.8(4) . . . . ?
C10 C9 C11 N3 1.9(5) . . . . ?
C11 N3 C14 C19 -48.4(6) . . . . ?
C11 N3 C14 C15 130.1(5) . . . . ?
C11 C9 C10 N2 0.5(5) . . . . ?
C11 C9 C10 C12 -178.9(6) . . . . ?
C55 C56 C57 C52 1.7(5) . . . . ?
C56 C55 C54 C53 -0.1(7) . . . . ?
C56 C57 C52 N9 178.7(3) . . . . ?
C56 C57 C52 C53 -1.2(5) . . . . ?
C57 C52 C53 C54 0.0(6) . . . . ?
C58 O10 C59 C64 -162.5(3) . . . . ?
C58 O10 C59 C60 18.6(5) . . . . ?
C51 N8 N9 C52 -63.0(5) . . . . ?
C51 N8 N9 C48 145.6(4) . . . . ?
C51 N8 C49 C50 40.7(5) . . . . ?
C51 N8 C49 C47 -140.7(3) . . . . ?
C52 N9 C48 O9 19.9(5) . . . . ?
C52 N9 C48 C47 -157.7(3) . . . . ?
C52 C53 C54 C55 0.7(6) . . . . ?
C54 C55 C56 C57 -1.1(6) . . . . ?
C63 C64 C59 O10 -179.5(3) . . . . ?
C63 C64 C59 C60 -0.6(5) . . . . ?
C64 C63 C65 N10 -1.4(6) . . . . ?
C64 C63 C62 C61 0.5(5) . . . . ?
C64 C59 C60 C61 1.0(5) . . . . ?
C65 N10 C66 C67 -9.6(7) . . . . ?
C65 N10 C66 C68 175.4(3) . . . . ?
C65 C63 C64 O11 -3.4(5) . . . . ?
C65 C63 C64 C59 179.0(3) . . . . ?
C65 C63 C62 C61 -178.7(3) . . . . ?
C66 N10 C65 C63 -178.8(3) . . . . ?
C59 C60 C61 C62 -0.7(6) . . . . ?
C60 C61 C62 C63 -0.1(6) . . . . ?
C62 C63 C64 O11 177.5(3) . . . . ?
C62 C63 C64 C59 -0.2(5) . . . . ?
C62 C63 C65 N10 177.8(3) . . . . ?
C38 C33 C34 C35 -1.6(5) . . . . ?
C39 O7 C40 C41 -6.8(5) . . . . ?
C39 O7 C40 C45 174.2(3) . . . . ?
C40 C41 C42 C43 2.0(6) . . . . ?
C40 C45 C44 C46 -171.7(3) . . . . ?
C40 C45 C44 C43 1.7(5) . . . . ?
C41 C40 C45 O8 -179.8(3) . . . . ?
C41 C40 C45 C44 -2.1(5) . . . . ?
C41 C42 C43 C44 -2.4(6) . . . . ?
C34 C33 C38 C37 1.0(5) . . . . ?
C34 C35 C36 C37 -1.3(6) . . . . ?
C35 C36 C37 C38 0.8(6) . . . . ?
C46 N7 C47 C48 103.3(4) . . . . ?
C46 N7 C47 C49 -83.7(4) . . . . ?
C47 N7 C46 C44 174.5(3) . . . . ?
C48 N9 C52 C57 -54.3(5) . . . . ?
C48 N9 C52 C53 125.6(4) . . . . ?
C48 C47 C49 N8 1.1(4) . . . . ?
C48 C47 C49 C50 179.5(3) . . . . ?
C49 N8 N9 C52 160.0(3) . . . . ?
C49 N8 N9 C48 8.5(4) . . . . ?
C49 C47 C48 O9 -173.2(4) . . . . ?
C49 C47 C48 N9 4.1(4) . . . . ?
C42 C43 C44 C46 174.0(3) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C45 C40 C41 C42 0.3(5) . . . . ?
O0AA_a Cl1 O3AB_b O2AB_b -110.2(10) . . . . ?
O0AA_a Cl1 O3AB_b O0AB_b 18.9(12) . . . . ?
O0AA_a Cl1 O2AB_b O3AB_b 93.7(14) . . . . ?
O0AA_a Cl1 O0AB_b O3AB_b -141(2) . . . . ?
O1AA_a Cl1 O3AB_b O2AB_b 120.2(19) . . . . ?
O1AA_a Cl1 O3AB_b O0AB_b -111(2) . . . . ?
O1AA_a Cl1 O2AB_b O3AB_b -133.1(18) . . . . ?
O1AA_a Cl1 O0AB_b O3AB_b 142.7(14) . . . . ?
O2AA_a Cl1 O3AB_b O2AB_b -12.5(16) . . . . ?
O2AA_a Cl1 O3AB_b O0AB_b 116.7(14) . . . . ?
O2AA_a Cl1 O2AB_b O3AB_b 164(2) . . . . ?
O2AA_a Cl1 O0AB_b O3AB_b -103.0(16) . . . . ?
O3AA_a Cl1 O3AB_b O2AB_b 129.8(18) . . . . ?
O3AA_a Cl1 O3AB_b O0AB_b -101.0(16) . . . . ?
O3AA_a Cl1 O2AB_b O3AB_b -42.6(16) . . . . ?
O3AA_a Cl1 O0AB_b O3AB_b 58.6(12) . . . . ?
O2AB_b Cl1 O3AB_b O0AB_b 129.1(14) . . . . ?
O2AB_b Cl1 O0AB_b O3AB_b -47.4(13) . . . . ?
O2AB_b O3AB_b O0AB_b Cl1 46.0(12) . . . . ?
O0AB_b Cl1 O3AB_b O2AB_b -129.1(14) . . . . ?
O0AB_b Cl1 O2AB_b O3AB_b 60.3(17) . . . . ?
O0AB_b O3AB_b O2AB_b Cl1 -36.2(9) . . . . ?
O1AB_b Cl1 O3AB_b O2AB_b 75(2) . . . . ?
O1AB_b Cl1 O3AB_b O0AB_b -155.4(19) . . . . ?
O1AB_b Cl1 O2AB_b O3AB_b -141.6(15) . . . . ?
O1AB_b Cl1 O0AB_b O3AB_b 160.4(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.040 0.153 0.903 33.4 3.3 ?
2 0.040 0.347 0.403 33.4 3.6 ?
3 -0.040 0.653 0.597 33.4 3.5 ?
4 -0.040 0.847 0.097 33.4 3.8 ?
5 0.261 0.631 0.556 77.8 5.6 ?
6 0.261 0.869 0.056 77.8 5.8 ?
7 0.500 0.000 0.000 136.2 12.8 ?
8 0.500 0.500 0.500 136.2 12.8 ?
9 0.739 0.131 0.944 77.8 6.0 ?
10 0.739 0.369 0.444 77.8 6.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kg0325022015
_database_code_depnum_ccdc_archive 'CCDC 1400133'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_date             2015-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H50 Cl2 Co4 N2 O14'
_chemical_formula_sum            'C36 H50 Cl2 Co4 N2 O14'
_chemical_formula_weight         1041.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         Co4C60H80O12N8
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'
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'
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'

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

_cell_length_a                   11.7862(5)
_cell_length_b                   21.7148(8)
_cell_length_c                   16.7640(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.320(4)
_cell_angle_gamma                90
_cell_volume                     4207.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6334
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.9300
_cell_measurement_theta_min      3.6550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19374
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.321
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -73.00  -41.00   1.0000   86.4250
omega____ theta____ kappa____ phi______ frames
    -      -16.1295 -178.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega  -83.00   -2.00   1.0000   86.4250
omega____ theta____ kappa____ phi______ frames
    -      -16.1295  -57.0000   30.0000 81

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   51.00   1.0000   86.4250
omega____ theta____ kappa____ phi______ frames
    -      -16.1295   77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   -4.00   21.00   1.0000   86.4250
omega____ theta____ kappa____ phi______ frames
    -       16.7545  -99.0000 -150.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0280646000
_diffrn_orient_matrix_UB_12      -0.0184960000
_diffrn_orient_matrix_UB_13      -0.0328983000
_diffrn_orient_matrix_UB_21      0.0007681000
_diffrn_orient_matrix_UB_22      0.0250763000
_diffrn_orient_matrix_UB_23      -0.0270607000
_diffrn_orient_matrix_UB_31      0.0545150000
_diffrn_orient_matrix_UB_32      -0.0098795000
_diffrn_orient_matrix_UB_33      -0.0069783000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6869
_reflns_number_total             8574
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8574
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+1.6650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0938
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O00F-H00F
 0.85 with sigma of 0.01
 O00I-H00I
 0.85 with sigma of 0.01
 O11-H11
 0.85 with sigma of 0.01
 O12-H12
 0.85 with sigma of 0.01
 C01D-H00F
 1.914474 with sigma of 0.02
 Co1-H00F
 2.562249 with sigma of 0.02
 C01F-H00I
 1.90004 with sigma of 0.02
 Co4-H00I
 2.582277 with sigma of 0.02
 C33-H11
 1.894923 with sigma of 0.02
 Co2-H11
 2.701342 with sigma of 0.02
 C34-H12
 1.894754 with sigma of 0.02
 Co3-H12
 2.68658 with sigma of 0.02
3.a Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C01D(H01A,H01B,H01C), C15(H15A,H15B,H15C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11A), C12(H12A), C13(H13),
 C17(H17), C18(H18), C19(H19), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
 C01F(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.38835(3) 0.44011(2) 0.21941(2) 0.02000(10) Uani 1 1 d D . . . .
Co2 Co 0.39380(3) 0.31359(2) 0.29298(2) 0.02165(10) Uani 1 1 d D . . . .
Co3 Co 0.62268(3) 0.37163(2) 0.24136(2) 0.02145(10) Uani 1 1 d D . . . .
Co4 Co 0.62579(3) 0.24373(2) 0.30948(2) 0.02118(10) Uani 1 1 d D . . . .
O00F O 0.43030(16) 0.47459(9) 0.11971(11) 0.0245(4) Uani 1 1 d D . . . .
H00F H 0.4997(10) 0.4657(13) 0.1135(11) 0.037 Uiso 1 1 d DR . . . .
O00I O 0.58241(16) 0.20607(9) 0.40641(12) 0.0261(4) Uani 1 1 d D . . . .
H00I H 0.5158(11) 0.2154(13) 0.4170(11) 0.039 Uiso 1 1 d DR . . . .
O1 O 0.03343(16) 0.38191(9) 0.10645(13) 0.0310(5) Uani 1 1 d . . . . .
O2 O 0.23613(15) 0.42333(8) 0.16803(11) 0.0230(4) Uani 1 1 d . . . . .
O3 O 0.54417(15) 0.45272(8) 0.27052(11) 0.0237(4) Uani 1 1 d . . . . .
O4 O 0.97248(17) 0.29942(10) 0.43667(14) 0.0375(5) Uani 1 1 d . . . . .
O5 O 0.77653(15) 0.25905(8) 0.36269(12) 0.0248(4) Uani 1 1 d . . . . .
O6 O 0.46963(15) 0.23236(8) 0.25792(11) 0.0238(4) Uani 1 1 d . . . . .
O7 O 0.57583(15) 0.32383(8) 0.33868(11) 0.0204(4) Uani 1 1 d . . . . .
O8 O 0.44170(15) 0.35970(8) 0.19509(11) 0.0189(4) Uani 1 1 d . . . . .
O9 O 0.36299(16) 0.40318(8) 0.31553(11) 0.0244(4) Uani 1 1 d . . . . .
O10 O 0.65227(16) 0.28230(8) 0.21477(11) 0.0239(4) Uani 1 1 d . . . . .
O11 O 0.22503(16) 0.30244(9) 0.22028(13) 0.0285(5) Uani 1 1 d D . . . .
H11 H 0.1981(15) 0.3338(9) 0.1912(15) 0.043 Uiso 1 1 d DR . . . .
O12 O 0.79170(16) 0.38140(9) 0.31486(13) 0.0303(5) Uani 1 1 d D . . . .
H12 H 0.8158(15) 0.3494(9) 0.3436(15) 0.045 Uiso 1 1 d DR . . . .
Cl13 Cl 0.35162(6) 0.26557(4) 0.41230(5) 0.03460(18) Uani 1 1 d . . . . .
Cl14 Cl 0.66784(6) 0.42174(4) 0.12559(5) 0.03484(18) Uani 1 1 d . . . . .
N1 N 0.3626(2) 0.52150(10) 0.25047(14) 0.0255(5) Uani 1 1 d . . . . .
N2 N 0.6529(2) 0.16437(10) 0.27227(14) 0.0251(5) Uani 1 1 d . . . . .
C1 C -0.0746(3) 0.35841(15) 0.0635(2) 0.0388(8) Uani 1 1 d . . . . .
H1A H -0.0702 0.3135 0.0601 0.058 Uiso 1 1 calc R . . . .
H1B H -0.1361 0.3698 0.0925 0.058 Uiso 1 1 calc R . . . .
H1C H -0.0916 0.3759 0.0086 0.058 Uiso 1 1 calc R . . . .
C01D C 0.3586(3) 0.47487(15) 0.03962(18) 0.0372(8) Uani 1 1 d D . . . .
H01A H 0.4002 0.4947 0.0014 0.056 Uiso 1 1 calc R . . . .
H01B H 0.3395 0.4324 0.0221 0.056 Uiso 1 1 calc R . . . .
H01C H 0.2871 0.4976 0.0408 0.056 Uiso 1 1 calc R . . . .
C01F C 0.6592(3) 0.20085(17) 0.48340(19) 0.0434(9) Uani 1 1 d D . . . .
H01D H 0.7302 0.1799 0.4764 0.065 Uiso 1 1 calc GR . . . .
H01E H 0.6217 0.1770 0.5207 0.065 Uiso 1 1 calc GR . . . .
H01F H 0.6783 0.2420 0.5060 0.065 Uiso 1 1 calc GR . . . .
C2 C 0.0415(2) 0.44441(13) 0.11652(17) 0.0248(6) Uani 1 1 d . . . . .
C3 C -0.0488(2) 0.48524(14) 0.09405(19) 0.0317(7) Uani 1 1 d . . . . .
H3 H -0.1233 0.4704 0.0696 0.038 Uiso 1 1 calc R . . . .
C4 C -0.0310(3) 0.54781(14) 0.10706(19) 0.0347(7) Uani 1 1 d . . . . .
H4 H -0.0925 0.5759 0.0888 0.042 Uiso 1 1 calc R . . . .
C5 C 0.0738(3) 0.56939(14) 0.14576(19) 0.0332(7) Uani 1 1 d . . . . .
H5 H 0.0841 0.6123 0.1557 0.040 Uiso 1 1 calc R . . . .
C6 C 0.1678(2) 0.52863(13) 0.17148(18) 0.0275(6) Uani 1 1 d . . . . .
C7 C 0.1530(2) 0.46502(12) 0.15353(16) 0.0224(6) Uani 1 1 d . . . . .
C8 C 0.2714(3) 0.55326(13) 0.21996(18) 0.0288(7) Uani 1 1 d . . . . .
H8 H 0.2734 0.5963 0.2306 0.035 Uiso 1 1 calc R . . . .
C9 C 0.4618(2) 0.54564(13) 0.30257(18) 0.0276(7) Uani 1 1 d . . . . .
C10 C 0.4701(3) 0.60190(14) 0.3433(2) 0.0386(8) Uani 1 1 d . . . . .
H10 H 0.4050 0.6285 0.3372 0.046 Uiso 1 1 calc R . . . .
C11 C 0.5736(3) 0.61874(16) 0.3925(2) 0.0479(9) Uani 1 1 d . . . . .
H11A H 0.5801 0.6571 0.4203 0.057 Uiso 1 1 calc R . . . .
C12 C 0.6679(3) 0.57939(16) 0.4012(2) 0.0449(9) Uani 1 1 d . . . . .
H12A H 0.7386 0.5914 0.4353 0.054 Uiso 1 1 calc R . . . .
C13 C 0.6618(3) 0.52345(14) 0.36198(19) 0.0329(7) Uani 1 1 d . . . . .
H13 H 0.7272 0.4970 0.3690 0.039 Uiso 1 1 calc R . . . .
C14 C 0.5576(2) 0.50618(13) 0.31165(17) 0.0255(6) Uani 1 1 d . . . . .
C15 C 1.0716(3) 0.32101(18) 0.4906(2) 0.0527(10) Uani 1 1 d . . . . .
H15A H 1.0627 0.3650 0.5009 0.079 Uiso 1 1 calc R . . . .
H15B H 1.0810 0.2983 0.5420 0.079 Uiso 1 1 calc R . . . .
H15C H 1.1399 0.3147 0.4665 0.079 Uiso 1 1 calc R . . . .
C16 C 0.9704(2) 0.23870(14) 0.41570(18) 0.0287(7) Uani 1 1 d . . . . .
C17 C 1.0633(3) 0.19837(15) 0.43190(19) 0.0351(7) Uani 1 1 d . . . . .
H17 H 1.1359 0.2125 0.4612 0.042 Uiso 1 1 calc R . . . .
C18 C 1.0512(3) 0.13771(15) 0.4058(2) 0.0374(8) Uani 1 1 d . . . . .
H18 H 1.1151 0.1103 0.4180 0.045 Uiso 1 1 calc R . . . .
C19 C 0.9474(3) 0.11727(14) 0.36251(19) 0.0350(7) Uani 1 1 d . . . . .
H19 H 0.9401 0.0757 0.3446 0.042 Uiso 1 1 calc R . . . .
C20 C 0.8508(2) 0.15703(13) 0.34398(18) 0.0275(6) Uani 1 1 d . . . . .
C21 C 0.8607(2) 0.21816(13) 0.37213(17) 0.0248(6) Uani 1 1 d . . . . .
C22 C 0.7475(3) 0.13335(13) 0.29501(19) 0.0303(7) Uani 1 1 d . . . . .
H22 H 0.7481 0.0917 0.2777 0.036 Uiso 1 1 calc R . . . .
C23 C 0.5520(2) 0.14186(13) 0.21858(17) 0.0262(6) Uani 1 1 d . . . . .
C24 C 0.5439(3) 0.08707(14) 0.17521(19) 0.0345(7) Uani 1 1 d . . . . .
H24 H 0.6089 0.0605 0.1799 0.041 Uiso 1 1 calc R . . . .
C25 C 0.4395(3) 0.07160(15) 0.1248(2) 0.0397(8) Uani 1 1 d . . . . .
H25 H 0.4323 0.0338 0.0957 0.048 Uiso 1 1 calc R . . . .
C26 C 0.3456(3) 0.11131(14) 0.11713(19) 0.0359(8) Uani 1 1 d . . . . .
H26 H 0.2749 0.1006 0.0819 0.043 Uiso 1 1 calc R . . . .
C27 C 0.3530(3) 0.16580(14) 0.15956(18) 0.0298(7) Uani 1 1 d . . . . .
H27 H 0.2883 0.1927 0.1532 0.036 Uiso 1 1 calc R . . . .
C28 C 0.4565(2) 0.18149(13) 0.21223(17) 0.0245(6) Uani 1 1 d . . . . .
C29 C 0.6094(3) 0.34895(14) 0.41890(17) 0.0287(7) Uani 1 1 d . . . . .
H29A H 0.5748 0.3898 0.4207 0.043 Uiso 1 1 calc R . . . .
H29B H 0.5825 0.3218 0.4581 0.043 Uiso 1 1 calc R . . . .
H29C H 0.6939 0.3524 0.4328 0.043 Uiso 1 1 calc R . . . .
C30 C 0.4106(2) 0.33352(13) 0.11572(16) 0.0265(6) Uani 1 1 d . . . . .
H30A H 0.4459 0.2927 0.1155 0.040 Uiso 1 1 calc R . . . .
H30B H 0.3262 0.3297 0.1008 0.040 Uiso 1 1 calc R . . . .
H30C H 0.4383 0.3602 0.0764 0.040 Uiso 1 1 calc R . . . .
C31 C 0.2755(3) 0.42458(16) 0.3549(2) 0.0424(8) Uani 1 1 d . . . . .
H31A H 0.2752 0.3998 0.4037 0.064 Uiso 1 1 calc R . . . .
H31B H 0.2901 0.4678 0.3703 0.064 Uiso 1 1 calc R . . . .
H31C H 0.2002 0.4210 0.3179 0.064 Uiso 1 1 calc R . . . .
C32 C 0.7474(3) 0.26527(14) 0.17960(19) 0.0320(7) Uani 1 1 d . . . . .
H32A H 0.7474 0.2901 0.1308 0.048 Uiso 1 1 calc R . . . .
H32B H 0.8195 0.2723 0.2189 0.048 Uiso 1 1 calc R . . . .
H32C H 0.7411 0.2216 0.1647 0.048 Uiso 1 1 calc R . . . .
C33 C 0.1272(3) 0.27442(17) 0.2439(2) 0.0465(9) Uani 1 1 d D . . . .
H33A H 0.0611 0.2757 0.1983 0.070 Uiso 1 1 calc R . . . .
H33B H 0.1454 0.2315 0.2595 0.070 Uiso 1 1 calc R . . . .
H33C H 0.1080 0.2968 0.2903 0.070 Uiso 1 1 calc R . . . .
C34 C 0.8922(3) 0.40904(16) 0.2951(2) 0.0440(9) Uani 1 1 d D . . . .
H34A H 0.9564 0.4062 0.3420 0.066 Uiso 1 1 calc R . . . .
H34B H 0.9130 0.3875 0.2486 0.066 Uiso 1 1 calc R . . . .
H34C H 0.8764 0.4524 0.2810 0.066 Uiso 1 1 calc R . . . .


_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 O00F 1.9806(19) . ?
Co1 O2 1.8673(18) . ?
Co1 O3 1.8880(18) . ?
Co1 O8 1.9265(17) . ?
Co1 O9 1.8756(19) . ?
Co1 N1 1.884(2) . ?
Co2 O6 2.1122(19) . ?
Co2 O7 2.1433(18) . ?
Co2 O8 2.0923(18) . ?
Co2 O9 2.0282(18) . ?
Co2 O11 2.1329(19) . ?
Co2 Cl13 2.3930(8) . ?
Co3 O3 2.0914(18) . ?
Co3 O7 2.0971(18) . ?
Co3 O8 2.1375(17) . ?
Co3 O10 2.0356(18) . ?
Co3 O12 2.1373(19) . ?
Co3 Cl14 2.3748(8) . ?
Co4 O00I 1.974(2) . ?
Co4 O5 1.8549(18) . ?
Co4 O6 1.8897(18) . ?
Co4 O7 1.9299(18) . ?
Co4 O10 1.8747(19) . ?
Co4 N2 1.881(2) . ?
O00F H00F 0.867(9) . ?
O00F C01D 1.439(3) . ?
O00I H00I 0.863(9) . ?
O00I C01F 1.428(3) . ?
O1 C1 1.428(3) . ?
O1 C2 1.368(3) . ?
O2 C7 1.321(3) . ?
O3 C14 1.343(3) . ?
O4 C15 1.410(4) . ?
O4 C16 1.364(4) . ?
O5 C21 1.318(3) . ?
O6 C28 1.336(3) . ?
O7 C29 1.433(3) . ?
O8 C30 1.427(3) . ?
O9 C31 1.407(3) . ?
O10 C32 1.414(3) . ?
O11 H11 0.860(9) . ?
O11 C33 1.427(4) . ?
O12 H12 0.861(9) . ?
O12 C34 1.424(4) . ?
N1 C8 1.295(4) . ?
N1 C9 1.416(4) . ?
N2 C22 1.295(4) . ?
N2 C23 1.429(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C01D H01A 0.9800 . ?
C01D H01B 0.9800 . ?
C01D H01C 0.9800 . ?
C01F H01D 0.9800 . ?
C01F H01E 0.9800 . ?
C01F H01F 0.9800 . ?
C2 C3 1.379(4) . ?
C2 C7 1.412(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.361(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(4) . ?
C6 C7 1.417(4) . ?
C6 C8 1.431(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(4) . ?
C9 C14 1.401(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C11 H11A 0.9500 . ?
C11 C12 1.387(5) . ?
C12 H12A 0.9500 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.386(4) . ?
C16 C21 1.426(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.369(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.414(4) . ?
C20 C21 1.406(4) . ?
C20 C22 1.424(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 C28 1.404(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O00F 93.50(8) . . ?
O2 Co1 O3 177.01(8) . . ?
O2 Co1 O8 92.84(8) . . ?
O2 Co1 O9 90.70(8) . . ?
O2 Co1 N1 96.79(9) . . ?
O3 Co1 O00F 86.93(8) . . ?
O3 Co1 O8 84.19(7) . . ?
O8 Co1 O00F 91.04(8) . . ?
O9 Co1 O00F 174.18(8) . . ?
O9 Co1 O3 88.68(8) . . ?
O9 Co1 O8 84.72(8) . . ?
O9 Co1 N1 95.86(9) . . ?
N1 Co1 O00F 87.65(9) . . ?
N1 Co1 O3 86.18(9) . . ?
N1 Co1 O8 170.33(9) . . ?
O6 Co2 O7 74.79(7) . . ?
O6 Co2 O11 98.30(7) . . ?
O6 Co2 Cl13 92.14(6) . . ?
O7 Co2 Cl13 95.97(5) . . ?
O8 Co2 O6 89.28(7) . . ?
O8 Co2 O7 79.95(7) . . ?
O8 Co2 O11 88.35(7) . . ?
O8 Co2 Cl13 175.17(5) . . ?
O9 Co2 O6 162.54(7) . . ?
O9 Co2 O7 92.13(7) . . ?
O9 Co2 O8 76.88(7) . . ?
O9 Co2 O11 91.97(7) . . ?
O9 Co2 Cl13 100.83(6) . . ?
O11 Co2 O7 166.38(8) . . ?
O11 Co2 Cl13 96.01(6) . . ?
O3 Co3 O7 92.22(7) . . ?
O3 Co3 O8 74.40(7) . . ?
O3 Co3 O12 100.76(8) . . ?
O3 Co3 Cl14 89.18(6) . . ?
O7 Co3 O8 79.98(7) . . ?
O7 Co3 O12 87.63(7) . . ?
O7 Co3 Cl14 176.46(5) . . ?
O8 Co3 O12 166.41(8) . . ?
O8 Co3 Cl14 97.28(5) . . ?
O10 Co3 O3 162.98(7) . . ?
O10 Co3 O7 77.37(7) . . ?
O10 Co3 O8 90.38(7) . . ?
O10 Co3 O12 92.32(8) . . ?
O10 Co3 Cl14 100.50(6) . . ?
O12 Co3 Cl14 95.31(6) . . ?
O5 Co4 O00I 93.26(8) . . ?
O5 Co4 O6 176.69(8) . . ?
O5 Co4 O7 91.58(8) . . ?
O5 Co4 O10 91.38(8) . . ?
O5 Co4 N2 96.60(9) . . ?
O6 Co4 O00I 86.33(8) . . ?
O6 Co4 O7 85.15(8) . . ?
O7 Co4 O00I 91.34(8) . . ?
O10 Co4 O00I 174.47(8) . . ?
O10 Co4 O6 88.86(8) . . ?
O10 Co4 O7 85.53(8) . . ?
O10 Co4 N2 93.50(9) . . ?
N2 Co4 O00I 88.95(9) . . ?
N2 Co4 O6 86.67(9) . . ?
N2 Co4 O7 171.79(9) . . ?
Co1 O00F H00F 114.5(13) . . ?
C01D O00F Co1 126.18(18) . . ?
C01D O00F H00F 106.6(13) . . ?
Co4 O00I H00I 117.8(13) . . ?
C01F O00I Co4 123.81(18) . . ?
C01F O00I H00I 105.9(13) . . ?
C2 O1 C1 116.7(2) . . ?
C7 O2 Co1 124.19(17) . . ?
Co1 O3 Co3 101.96(8) . . ?
C14 O3 Co1 111.38(17) . . ?
C14 O3 Co3 146.56(17) . . ?
C16 O4 C15 117.2(2) . . ?
C21 O5 Co4 124.36(17) . . ?
Co4 O6 Co2 101.01(8) . . ?
C28 O6 Co2 147.39(17) . . ?
C28 O6 Co4 111.30(16) . . ?
Co3 O7 Co2 99.85(7) . . ?
Co4 O7 Co2 98.61(7) . . ?
Co4 O7 Co3 96.24(8) . . ?
C29 O7 Co2 116.60(16) . . ?
C29 O7 Co3 118.37(16) . . ?
C29 O7 Co4 122.63(16) . . ?
Co1 O8 Co2 96.79(8) . . ?
Co1 O8 Co3 99.05(7) . . ?
Co2 O8 Co3 100.20(7) . . ?
C30 O8 Co1 121.58(15) . . ?
C30 O8 Co2 118.76(16) . . ?
C30 O8 Co3 116.23(16) . . ?
Co1 O9 Co2 100.68(8) . . ?
C31 O9 Co1 121.08(18) . . ?
C31 O9 Co2 125.34(18) . . ?
Co4 O10 Co3 100.14(9) . . ?
C32 O10 Co3 121.63(17) . . ?
C32 O10 Co4 120.90(17) . . ?
Co2 O11 H11 115.7(13) . . ?
C33 O11 Co2 127.11(19) . . ?
C33 O11 H11 105.5(13) . . ?
Co3 O12 H12 114.2(13) . . ?
C34 O12 Co3 129.16(19) . . ?
C34 O12 H12 105.8(13) . . ?
C8 N1 Co1 123.8(2) . . ?
C8 N1 C9 124.6(2) . . ?
C9 N1 Co1 111.08(18) . . ?
C22 N2 Co4 124.8(2) . . ?
C22 N2 C23 124.7(2) . . ?
C23 N2 Co4 110.35(18) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O00F C01D H01A 109.5 . . ?
O00F C01D H01B 109.5 . . ?
O00F C01D H01C 109.5 . . ?
H01A C01D H01B 109.5 . . ?
H01A C01D H01C 109.5 . . ?
H01B C01D H01C 109.5 . . ?
O00I C01F H01D 109.5 . . ?
O00I C01F H01E 109.5 . . ?
O00I C01F H01F 109.5 . . ?
H01D C01F H01E 109.5 . . ?
H01D C01F H01F 109.5 . . ?
H01E C01F H01F 109.5 . . ?
O1 C2 C3 125.0(3) . . ?
O1 C2 C7 113.8(2) . . ?
C3 C2 C7 121.2(3) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C8 117.9(3) . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 C8 122.7(3) . . ?
O2 C7 C2 117.2(2) . . ?
O2 C7 C6 124.9(2) . . ?
C2 C7 C6 117.9(2) . . ?
N1 C8 C6 125.1(3) . . ?
N1 C8 H8 117.5 . . ?
C6 C8 H8 117.5 . . ?
C10 C9 N1 126.6(3) . . ?
C10 C9 C14 120.4(3) . . ?
C14 C9 N1 113.0(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12A 119.1 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.9(3) . . ?
C14 C13 H13 120.6 . . ?
O3 C14 C9 117.5(2) . . ?
O3 C14 C13 122.9(3) . . ?
C13 C14 C9 119.7(3) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 C17 125.9(3) . . ?
O4 C16 C21 113.8(2) . . ?
C17 C16 C21 120.3(3) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C22 117.8(3) . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 C22 122.7(3) . . ?
O5 C21 C16 115.9(2) . . ?
O5 C21 C20 125.8(2) . . ?
C20 C21 C16 118.3(3) . . ?
N2 C22 C20 124.9(3) . . ?
N2 C22 H22 117.6 . . ?
C20 C22 H22 117.6 . . ?
C24 C23 N2 125.9(3) . . ?
C24 C23 C28 121.0(3) . . ?
C28 C23 N2 113.2(2) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(3) . . ?
C28 C27 H27 120.2 . . ?
O6 C28 C23 117.5(2) . . ?
O6 C28 C27 123.5(3) . . ?
C27 C28 C23 119.0(3) . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O8 C30 H30A 109.5 . . ?
O8 C30 H30B 109.5 . . ?
O8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O9 C31 H31A 109.5 . . ?
O9 C31 H31B 109.5 . . ?
O9 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 H32A 109.5 . . ?
O10 C32 H32B 109.5 . . ?
O10 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O11 C33 H33A 109.5 . . ?
O11 C33 H33B 109.5 . . ?
O11 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O12 C34 H34A 109.5 . . ?
O12 C34 H34B 109.5 . . ?
O12 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C7 C2 -177.92(19) . . . . ?
Co1 O2 C7 C6 2.8(4) . . . . ?
Co1 O3 C14 C9 -7.2(3) . . . . ?
Co1 O3 C14 C13 172.9(2) . . . . ?
Co1 N1 C8 C6 13.1(4) . . . . ?
Co1 N1 C9 C10 -173.4(3) . . . . ?
Co1 N1 C9 C14 6.1(3) . . . . ?
Co2 O6 C28 C23 -179.7(2) . . . . ?
Co2 O6 C28 C27 -0.2(5) . . . . ?
Co3 O3 C14 C9 177.4(2) . . . . ?
Co3 O3 C14 C13 -2.5(5) . . . . ?
Co4 O5 C21 C16 -179.30(18) . . . . ?
Co4 O5 C21 C20 0.0(4) . . . . ?
Co4 O6 C28 C23 8.7(3) . . . . ?
Co4 O6 C28 C27 -171.9(2) . . . . ?
Co4 N2 C22 C20 -7.9(4) . . . . ?
Co4 N2 C23 C24 174.8(2) . . . . ?
Co4 N2 C23 C28 -4.9(3) . . . . ?
O00F Co1 O2 C7 -79.6(2) . . . . ?
O00F Co1 O3 Co3 -86.30(9) . . . . ?
O00F Co1 O3 C14 96.30(18) . . . . ?
O00F Co1 N1 C8 77.0(2) . . . . ?
O00F Co1 N1 C9 -95.07(19) . . . . ?
O00I Co4 O5 C21 83.1(2) . . . . ?
O00I Co4 O6 Co2 86.32(9) . . . . ?
O00I Co4 O6 C28 -98.23(18) . . . . ?
O00I Co4 N2 C22 -83.0(2) . . . . ?
O00I Co4 N2 C23 93.98(18) . . . . ?
O1 C2 C3 C4 -180.0(3) . . . . ?
O1 C2 C7 O2 4.9(4) . . . . ?
O1 C2 C7 C6 -175.8(2) . . . . ?
O2 Co1 O9 Co2 85.08(8) . . . . ?
O2 Co1 O9 C31 -58.2(2) . . . . ?
O2 Co1 N1 C8 -16.2(2) . . . . ?
O2 Co1 N1 C9 171.68(19) . . . . ?
O3 Co1 O9 Co2 -92.00(8) . . . . ?
O3 Co1 O9 C31 124.8(2) . . . . ?
O3 Co1 N1 C8 164.1(2) . . . . ?
O3 Co1 N1 C9 -8.00(19) . . . . ?
O4 C16 C17 C18 -178.5(3) . . . . ?
O4 C16 C21 O5 -3.8(4) . . . . ?
O4 C16 C21 C20 176.8(3) . . . . ?
O5 Co4 O10 Co3 -84.68(8) . . . . ?
O5 Co4 O10 C32 52.0(2) . . . . ?
O5 Co4 N2 C22 10.2(3) . . . . ?
O5 Co4 N2 C23 -172.85(18) . . . . ?
O6 Co4 O10 Co3 92.03(8) . . . . ?
O6 Co4 O10 C32 -131.3(2) . . . . ?
O6 Co4 N2 C22 -169.4(2) . . . . ?
O6 Co4 N2 C23 7.60(18) . . . . ?
O7 Co4 O5 C21 174.5(2) . . . . ?
O7 Co4 O6 Co2 -5.34(8) . . . . ?
O7 Co4 O6 C28 170.11(18) . . . . ?
O7 Co4 O10 Co3 6.80(8) . . . . ?
O7 Co4 O10 C32 143.5(2) . . . . ?
O8 Co1 O2 C7 -170.8(2) . . . . ?
O8 Co1 O3 Co3 5.06(8) . . . . ?
O8 Co1 O3 C14 -172.34(18) . . . . ?
O8 Co1 O9 Co2 -7.71(8) . . . . ?
O8 Co1 O9 C31 -150.9(2) . . . . ?
O9 Co1 O2 C7 104.5(2) . . . . ?
O9 Co1 O3 Co3 89.89(9) . . . . ?
O9 Co1 O3 C14 -87.51(18) . . . . ?
O9 Co1 N1 C8 -107.6(2) . . . . ?
O9 Co1 N1 C9 80.28(19) . . . . ?
O10 Co4 O5 C21 -99.9(2) . . . . ?
O10 Co4 O6 Co2 -90.95(8) . . . . ?
O10 Co4 O6 C28 84.50(18) . . . . ?
O10 Co4 N2 C22 102.0(2) . . . . ?
O10 Co4 N2 C23 -81.05(19) . . . . ?
N1 Co1 O2 C7 8.5(2) . . . . ?
N1 Co1 O3 Co3 -174.15(10) . . . . ?
N1 Co1 O3 C14 8.45(18) . . . . ?
N1 Co1 O9 Co2 -178.02(9) . . . . ?
N1 Co1 O9 C31 38.7(2) . . . . ?
N1 C9 C10 C11 179.7(3) . . . . ?
N1 C9 C14 O3 0.8(4) . . . . ?
N1 C9 C14 C13 -179.4(3) . . . . ?
N2 Co4 O5 C21 -6.3(2) . . . . ?
N2 Co4 O6 Co2 175.48(10) . . . . ?
N2 Co4 O6 C28 -9.07(18) . . . . ?
N2 Co4 O10 Co3 178.62(9) . . . . ?
N2 Co4 O10 C32 -44.7(2) . . . . ?
N2 C23 C24 C25 -179.6(3) . . . . ?
N2 C23 C28 O6 -2.5(4) . . . . ?
N2 C23 C28 C27 178.0(2) . . . . ?
C1 O1 C2 C3 5.3(4) . . . . ?
C1 O1 C2 C7 -175.1(2) . . . . ?
C2 C3 C4 C5 -3.3(5) . . . . ?
C3 C2 C7 O2 -175.5(3) . . . . ?
C3 C2 C7 C6 3.8(4) . . . . ?
C3 C4 C5 C6 1.8(5) . . . . ?
C4 C5 C6 C7 2.5(5) . . . . ?
C4 C5 C6 C8 -172.9(3) . . . . ?
C5 C6 C7 O2 174.1(3) . . . . ?
C5 C6 C7 C2 -5.2(4) . . . . ?
C5 C6 C8 N1 177.3(3) . . . . ?
C7 C2 C3 C4 0.4(5) . . . . ?
C7 C6 C8 N1 2.0(5) . . . . ?
C8 N1 C9 C10 14.6(5) . . . . ?
C8 N1 C9 C14 -166.0(3) . . . . ?
C8 C6 C7 O2 -10.7(5) . . . . ?
C8 C6 C7 C2 170.0(3) . . . . ?
C9 N1 C8 C6 -175.8(3) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C10 C9 C14 O3 -179.8(3) . . . . ?
C10 C9 C14 C13 0.1(5) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C12 C13 C14 O3 179.5(3) . . . . ?
C12 C13 C14 C9 -0.4(5) . . . . ?
C14 C9 C10 C11 0.3(5) . . . . ?
C15 O4 C16 C17 -10.9(5) . . . . ?
C15 O4 C16 C21 170.2(3) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C17 C16 C21 O5 177.2(3) . . . . ?
C17 C16 C21 C20 -2.1(4) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C19 C20 C21 -1.5(5) . . . . ?
C18 C19 C20 C22 176.7(3) . . . . ?
C19 C20 C21 O5 -176.6(3) . . . . ?
C19 C20 C21 C16 2.7(4) . . . . ?
C19 C20 C22 N2 -179.1(3) . . . . ?
C21 C16 C17 C18 0.3(5) . . . . ?
C21 C20 C22 N2 -1.0(5) . . . . ?
C22 N2 C23 C24 -8.2(5) . . . . ?
C22 N2 C23 C28 172.1(3) . . . . ?
C22 C20 C21 O5 5.3(5) . . . . ?
C22 C20 C21 C16 -175.4(3) . . . . ?
C23 N2 C22 C20 175.5(3) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C24 C23 C28 O6 177.8(3) . . . . ?
C24 C23 C28 C27 -1.7(4) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C26 C27 C28 O6 -177.4(3) . . . . ?
C26 C27 C28 C23 2.0(4) . . . . ?
C28 C23 C24 C25 0.0(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

