# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'David Dolphin'
_publ_contact_author_email       DAVID.DOLPHIN@UBC.CA

_publ_section_title              
;
Metal Complexes of Dipyrromethenes Linked by Rigid
Spacer Arms
;
loop_
_publ_author_name
'D Dolphin'
'Li Ma.'
'Brian O Patrick'
'Ji-Young Shin.'

# Attachment 'CIFs-ESI3.txt'

data_compound3a
_database_code_depnum_ccdc_archive 'CCDC 691482'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85 H85 Cl15 Co2 N8'
_chemical_formula_weight         1868.22

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.7103(16)
_cell_length_b                   17.1894(16)
_cell_length_c                   18.881(3)
_cell_angle_alpha                101.334(7)
_cell_angle_beta                 101.137(7)
_cell_angle_gamma                116.285(5)
_cell_volume                     4519.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7422
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      22.14

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37919
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         22.59
_reflns_number_total             11798
_reflns_number_gt                7582
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1084P)²+30.7647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11798
_refine_ls_number_parameters     1050
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2562
_refine_ls_wR_factor_gt          0.2209
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.004

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
C1 C 0.0875(7) 0.7810(7) 0.8253(6) 0.054(3) Uani 1 1 d . . .
H1A H 0.1318 0.8179 0.8768 0.082 Uiso 1 1 calc R . .
H1B H 0.0333 0.7276 0.8275 0.082 Uiso 1 1 calc R . .
H1C H 0.0660 0.8181 0.8031 0.082 Uiso 1 1 calc R . .
C2 C 0.1354(6) 0.7499(6) 0.7769(5) 0.039(2) Uani 1 1 d . . .
C3 C 0.1059(7) 0.6609(6) 0.7349(5) 0.044(2) Uani 1 1 d . . .
H3 H 0.0505 0.6080 0.7320 0.053 Uiso 1 1 calc R . .
C4 C 0.1688(6) 0.6608(5) 0.6980(5) 0.037(2) Uani 1 1 d . . .
C5 C 0.1656(7) 0.5845(6) 0.6452(6) 0.057(3) Uani 1 1 d . . .
H5A H 0.1127 0.5268 0.6431 0.085 Uiso 1 1 calc R . .
H5B H 0.2246 0.5842 0.6626 0.085 Uiso 1 1 calc R . .
H5C H 0.1572 0.5911 0.5943 0.085 Uiso 1 1 calc R . .
C6 C 0.2395(6) 0.7566(6) 0.7208(5) 0.035(2) Uani 1 1 d . . .
C7 C 0.3205(6) 0.7912(6) 0.7002(4) 0.031(2) Uani 1 1 d . . .
H7 H 0.3275 0.7471 0.6669 0.038 Uiso 1 1 calc R . .
C8 C 0.3928(6) 0.8812(6) 0.7214(5) 0.035(2) Uani 1 1 d . . .
C9 C 0.4725(6) 0.9145(5) 0.6958(5) 0.034(2) Uani 1 1 d . . .
C10 C 0.5003(7) 0.8592(6) 0.6460(5) 0.047(2) Uani 1 1 d . . .
H10A H 0.5542 0.9002 0.6329 0.070 Uiso 1 1 calc R . .
H10B H 0.4473 0.8181 0.5992 0.070 Uiso 1 1 calc R . .
H10C H 0.5177 0.8230 0.6729 0.070 Uiso 1 1 calc R . .
C11 C 0.5210(6) 1.0093(6) 0.7298(5) 0.032(2) Uani 1 1 d . . .
C12 C 0.4707(6) 1.0322(5) 0.7755(5) 0.030(2) Uani 1 1 d . . .
C13 C 0.4958(6) 1.1235(5) 0.8240(5) 0.036(2) Uani 1 1 d . . .
H13A H 0.4557 1.1443 0.7987 0.054 Uiso 1 1 calc R . .
H13B H 0.5619 1.1670 0.8324 0.054 Uiso 1 1 calc R . .
H13C H 0.4864 1.1198 0.8732 0.054 Uiso 1 1 calc R . .
C14 C 0.6051(6) 1.0783(6) 0.7242(5) 0.036(2) Uani 1 1 d . . .
C15 C 0.6737(6) 1.1431(6) 0.7253(5) 0.035(2) Uani 1 1 d . . .
C16 C 0.7584(6) 1.2268(5) 0.7373(5) 0.033(2) Uani 1 1 d . . .
C17 C 0.8426(6) 1.2289(5) 0.7388(5) 0.034(2) Uani 1 1 d . . .
H17 H 0.8428 1.1727 0.7254 0.041 Uiso 1 1 calc R . .
C18 C 0.9266(6) 1.3106(6) 0.7595(5) 0.032(2) Uani 1 1 d . . .
C19 C 0.9232(6) 1.3910(6) 0.7764(5) 0.033(2) Uani 1 1 d . . .
H19 H 0.9801 1.4478 0.7915 0.040 Uiso 1 1 calc R . .
C20 C 0.8399(6) 1.3914(6) 0.7722(5) 0.037(2) Uani 1 1 d . . .
C21 C 0.7566(6) 1.3088(6) 0.7534(5) 0.037(2) Uani 1 1 d . . .
H21 H 0.6991 1.3083 0.7516 0.044 Uiso 1 1 calc R . .
C22 C 1.0214(6) 1.3139(6) 0.7679(6) 0.042(2) Uani 1 1 d . . .
C23 C 1.0101(8) 1.2200(7) 0.7367(7) 0.066(3) Uani 1 1 d . . .
H23A H 0.9744 1.1792 0.7625 0.099 Uiso 1 1 calc R . .
H23B H 1.0724 1.2254 0.7457 0.099 Uiso 1 1 calc R . .
H23C H 0.9763 1.1947 0.6819 0.099 Uiso 1 1 calc R . .
C24 C 1.0783(8) 1.3535(9) 0.8525(7) 0.076(4) Uani 1 1 d . . .
H24A H 1.0884 1.4153 0.8731 0.114 Uiso 1 1 calc R . .
H24B H 1.1393 1.3565 0.8589 0.114 Uiso 1 1 calc R . .
H24C H 1.0437 1.3143 0.8798 0.114 Uiso 1 1 calc R . .
C25 C 1.0733(7) 1.3736(7) 0.7235(6) 0.054(3) Uani 1 1 d . . .
H25A H 1.0325 1.3511 0.6707 0.081 Uiso 1 1 calc R . .
H25B H 1.1307 1.3707 0.7241 0.081 Uiso 1 1 calc R . .
H25C H 1.0900 1.4371 0.7472 0.081 Uiso 1 1 calc R . .
C26 C 0.8389(6) 1.4744(6) 0.7886(5) 0.039(2) Uani 1 1 d . . .
C27 C 0.8397(6) 1.5473(6) 0.8010(5) 0.041(2) Uani 1 1 d . . .
C28 C 0.7785(7) 1.6224(6) 0.6761(5) 0.047(2) Uani 1 1 d . . .
H28A H 0.7130 1.5729 0.6603 0.070 Uiso 1 1 calc R . .
H28B H 0.8175 1.5973 0.6615 0.070 Uiso 1 1 calc R . .
H28C H 0.7821 1.6681 0.6511 0.070 Uiso 1 1 calc R . .
C29 C 0.8127(6) 1.6657(5) 0.7593(5) 0.035(2) Uani 1 1 d . . .
C30 C 0.8382(6) 1.6305(6) 0.8159(5) 0.036(2) Uani 1 1 d . . .
C31 C 0.8611(6) 1.6923(6) 0.8856(5) 0.037(2) Uani 1 1 d . . .
C32 C 0.8927(8) 1.6840(7) 0.9618(6) 0.061(3) Uani 1 1 d . . .
H32A H 0.8598 1.6195 0.9591 0.091 Uiso 1 1 calc R . .
H32B H 0.8785 1.7198 0.9994 0.091 Uiso 1 1 calc R . .
H32C H 0.9607 1.7073 0.9771 0.091 Uiso 1 1 calc R . .
C33 C 0.8500(6) 1.7641(5) 0.8706(5) 0.030(2) Uani 1 1 d . . .
C34 C 0.8623(5) 1.8398(5) 0.9236(5) 0.030(2) Uani 1 1 d . . .
H34 H 0.8840 1.8436 0.9753 0.036 Uiso 1 1 calc R . .
C35 C 0.8481(6) 1.9110(6) 0.9134(5) 0.031(2) Uani 1 1 d . . .
C36 C 0.8665(6) 1.9887(6) 0.9704(5) 0.037(2) Uani 1 1 d . . .
C37 C 0.9036(7) 2.0080(7) 1.0549(5) 0.051(3) Uani 1 1 d . . .
H37A H 0.9270 2.0726 1.0816 0.077 Uiso 1 1 calc R . .
H37B H 0.9550 1.9945 1.0658 0.077 Uiso 1 1 calc R . .
H37C H 0.8528 1.9693 1.0722 0.077 Uiso 1 1 calc R . .
C38 C 0.8435(6) 2.0399(6) 0.9340(6) 0.045(2) Uani 1 1 d . . .
H38 H 0.8479 2.0966 0.9571 0.054 Uiso 1 1 calc R . .
C39 C 0.8118(6) 1.9931(6) 0.8551(6) 0.041(2) Uani 1 1 d . . .
C40 C 0.7763(8) 2.0211(7) 0.7922(6) 0.059(3) Uani 1 1 d . . .
H40A H 0.7777 1.9879 0.7443 0.089 Uiso 1 1 calc R . .
H40B H 0.8162 2.0871 0.8030 0.089 Uiso 1 1 calc R . .
H40C H 0.7115 2.0068 0.7876 0.089 Uiso 1 1 calc R . .
C41 C 0.3668(7) 0.8482(6) 0.9475(6) 0.048(3) Uani 1 1 d . . .
H41A H 0.3075 0.7961 0.9445 0.072 Uiso 1 1 calc R . .
H41B H 0.4197 0.8480 0.9806 0.072 Uiso 1 1 calc R . .
H41C H 0.3727 0.8432 0.8964 0.072 Uiso 1 1 calc R . .
C42 C 0.3677(6) 0.9347(6) 0.9792(5) 0.036(2) Uani 1 1 d . . .
C43 C 0.3975(7) 0.9853(6) 1.0569(5) 0.045(2) Uani 1 1 d . . .
H43 H 0.4187 0.9690 1.0989 0.054 Uiso 1 1 calc R . .
C44 C 0.3903(6) 1.0618(6) 1.0607(5) 0.036(2) Uani 1 1 d . . .
C45 C 0.4161(7) 1.1378(7) 1.1308(5) 0.049(3) Uani 1 1 d . . .
H45A H 0.4360 1.1230 1.1761 0.073 Uiso 1 1 calc R . .
H45B H 0.3614 1.1453 1.1313 0.073 Uiso 1 1 calc R . .
H45C H 0.4678 1.1949 1.1306 0.073 Uiso 1 1 calc R . .
C46 C 0.3538(5) 1.0552(5) 0.9837(4) 0.0273(19) Uani 1 1 d . . .
C47 C 0.3354(5) 1.1174(5) 0.9581(5) 0.0288(19) Uani 1 1 d . . .
H47 H 0.3497 1.1702 0.9973 0.035 Uiso 1 1 calc R . .
C48 C 0.2996(6) 1.1157(5) 0.8850(5) 0.030(2) Uani 1 1 d . . .
C49 C 0.2908(6) 1.1858(5) 0.8620(5) 0.031(2) Uani 1 1 d . . .
C50 C 0.3085(7) 1.2743(6) 0.9123(6) 0.051(3) Uani 1 1 d . . .
H50A H 0.3745 1.3211 0.9247 0.077 Uiso 1 1 calc R . .
H50B H 0.2947 1.2661 0.9594 0.077 Uiso 1 1 calc R . .
H50C H 0.2677 1.2937 0.8858 0.077 Uiso 1 1 calc R . .
C51 C 0.2578(5) 1.1541(5) 0.7833(5) 0.030(2) Uani 1 1 d . . .
C52 C 0.2475(5) 1.0662(5) 0.7600(5) 0.030(2) Uani 1 1 d . . .
C53 C 0.2123(7) 1.0032(6) 0.6817(5) 0.045(2) Uani 1 1 d . . .
H53A H 0.2347 0.9593 0.6810 0.067 Uiso 1 1 calc R . .
H53B H 0.2355 1.0384 0.6480 0.067 Uiso 1 1 calc R . .
H53C H 0.1433 0.9702 0.6641 0.067 Uiso 1 1 calc R . .
C54 C 0.2407(6) 1.2007(6) 0.7326(5) 0.033(2) Uani 1 1 d . . .
C55 C 0.2277(6) 1.2383(6) 0.6879(5) 0.031(2) Uani 1 1 d . . .
C56 C 0.2161(6) 1.2855(5) 0.6350(5) 0.030(2) Uani 1 1 d . . .
C57 C 0.1277(6) 1.2525(5) 0.5828(5) 0.0289(19) Uani 1 1 d . . .
H57 H 0.0752 1.1993 0.5832 0.035 Uiso 1 1 calc R . .
C58 C 0.1147(5) 1.2956(5) 0.5299(4) 0.0267(19) Uani 1 1 d . . .
C59 C 0.1940(6) 1.3740(5) 0.5319(5) 0.032(2) Uani 1 1 d . . .
H59 H 0.1870 1.4059 0.4975 0.038 Uiso 1 1 calc R . .
C60 C 0.2820(6) 1.4064(5) 0.5821(5) 0.031(2) Uani 1 1 d . . .
C61 C 0.2926(6) 1.3627(5) 0.6346(5) 0.032(2) Uani 1 1 d . . .
H61 H 0.3527 1.3859 0.6704 0.039 Uiso 1 1 calc R . .
C62 C 0.0180(6) 1.2639(5) 0.4742(5) 0.030(2) Uani 1 1 d . . .
C63 C -0.0610(6) 1.1847(6) 0.4879(5) 0.043(2) Uani 1 1 d . . .
H63A H -0.0650 1.2057 0.5386 0.065 Uiso 1 1 calc R . .
H63B H -0.0478 1.1343 0.4847 0.065 Uiso 1 1 calc R . .
H63C H -0.1210 1.1636 0.4492 0.065 Uiso 1 1 calc R . .
C64 C -0.0032(6) 1.3422(6) 0.4833(6) 0.046(2) Uani 1 1 d . . .
H64A H -0.0045 1.3620 0.5352 0.069 Uiso 1 1 calc R . .
H64B H -0.0646 1.3213 0.4467 0.069 Uiso 1 1 calc R . .
H64C H 0.0458 1.3936 0.4739 0.069 Uiso 1 1 calc R . .
C65 C 0.0187(7) 1.2318(7) 0.3936(5) 0.050(3) Uani 1 1 d . . .
H65A H -0.0423 1.2124 0.3573 0.076 Uiso 1 1 calc R . .
H65B H 0.0304 1.1802 0.3876 0.076 Uiso 1 1 calc R . .
H65C H 0.0686 1.2822 0.3839 0.076 Uiso 1 1 calc R . .
C66 C 0.3617(6) 1.4862(6) 0.5826(5) 0.036(2) Uani 1 1 d . . .
C67 C 0.4324(6) 1.5525(6) 0.5867(5) 0.033(2) Uani 1 1 d . . .
C68 C 0.5776(7) 1.6681(6) 0.7438(5) 0.046(2) Uani 1 1 d . . .
H68A H 0.6399 1.6988 0.7823 0.069 Uiso 1 1 calc R . .
H68B H 0.5463 1.6023 0.7367 0.069 Uiso 1 1 calc R . .
H68C H 0.5397 1.6934 0.7607 0.069 Uiso 1 1 calc R . .
C69 C 0.5883(6) 1.6829(5) 0.6709(5) 0.030(2) Uani 1 1 d . . .
C70 C 0.5207(6) 1.6306(5) 0.5979(5) 0.032(2) Uani 1 1 d . . .
C71 C 0.5580(6) 1.6682(5) 0.5461(5) 0.032(2) Uani 1 1 d . . .
C72 C 0.5147(6) 1.6352(6) 0.4616(5) 0.045(2) Uani 1 1 d . . .
H72A H 0.4615 1.5726 0.4453 0.067 Uiso 1 1 calc R . .
H72B H 0.5618 1.6359 0.4374 0.067 Uiso 1 1 calc R . .
H72C H 0.4925 1.6754 0.4465 0.067 Uiso 1 1 calc R . .
C73 C 0.6491(6) 1.7432(5) 0.5895(5) 0.030(2) Uani 1 1 d . . .
C74 C 0.7163(6) 1.8022(5) 0.5625(5) 0.030(2) Uani 1 1 d . . .
H74 H 0.6958 1.7937 0.5096 0.035 Uiso 1 1 calc R . .
C75 C 0.8082(5) 1.8710(5) 0.6018(4) 0.0251(18) Uani 1 1 d . . .
C76 C 0.8711(6) 1.9337(5) 0.5716(5) 0.032(2) Uani 1 1 d . . .
C77 C 0.8491(7) 1.9384(6) 0.4930(5) 0.041(2) Uani 1 1 d . . .
H77A H 0.8150 1.9721 0.4889 0.061 Uiso 1 1 calc R . .
H77B H 0.8099 1.8762 0.4566 0.061 Uiso 1 1 calc R . .
H77C H 0.9078 1.9699 0.4815 0.061 Uiso 1 1 calc R . .
C78 C 0.9529(6) 1.9886(5) 0.6308(5) 0.034(2) Uani 1 1 d . . .
H78 H 1.0085 2.0375 0.6289 0.041 Uiso 1 1 calc R . .
C79 C 0.9409(6) 1.9605(5) 0.6949(5) 0.032(2) Uani 1 1 d . . .
C80 C 1.0099(6) 1.9981(6) 0.7712(5) 0.045(2) Uani 1 1 d . . .
H80A H 0.9851 2.0194 0.8089 0.068 Uiso 1 1 calc R . .
H80B H 1.0688 2.0496 0.7727 0.068 Uiso 1 1 calc R . .
H80C H 1.0219 1.9504 0.7829 0.068 Uiso 1 1 calc R . .
C81 C 0.1439(10) 0.6414(9) 0.0360(7) 0.083(4) Uani 1 1 d . . .
H81 H 0.1126 0.6239 0.0749 0.100 Uiso 1 1 calc R . .
C82 C 0.2238(7) 0.6349(7) 0.4264(6) 0.057(3) Uani 1 1 d . . .
H82 H 0.2437 0.6376 0.3799 0.069 Uiso 1 1 calc R . .
C83 C 0.3903(10) 0.5514(9) 0.1711(8) 0.087(4) Uani 1 1 d . . .
H83 H 0.3270 0.5466 0.1592 0.105 Uiso 1 1 calc R . .
C85 C 0.5508(9) 0.9046(11) 0.4167(9) 0.101(5) Uani 1 1 d . . .
H85 H 0.5291 0.9336 0.3822 0.121 Uiso 1 1 calc R . .
N1 N 0.2159(5) 0.8089(4) 0.7692(4) 0.0300(16) Uani 1 1 d . . .
N2 N 0.3938(5) 0.9546(4) 0.7698(4) 0.0312(17) Uani 1 1 d . . .
N3 N 0.8215(5) 1.7474(4) 0.7928(4) 0.0304(16) Uani 1 1 d . . .
N4 N 0.8147(5) 1.9162(4) 0.8423(4) 0.0315(17) Uani 1 1 d . . .
N5 N 0.3421(4) 0.9763(4) 0.9347(4) 0.0259(15) Uani 1 1 d . . .
N6 N 0.2729(4) 1.0429(4) 0.8209(4) 0.0260(15) Uani 1 1 d . . .
N7 N 0.6666(4) 1.7512(4) 0.6661(4) 0.0294(16) Uani 1 1 d . . .
N8 N 0.8540(5) 1.8903(4) 0.6779(4) 0.0291(16) Uani 1 1 d . . .
Cl1 Cl 0.2020(3) 0.7575(2) 0.0622(2) 0.1123(14) Uani 1 1 d . . .
Cl2 Cl 0.0588(4) 0.5906(3) -0.0493(3) 0.1424(19) Uani 1 1 d . . .
Cl3 Cl 0.2243(4) 0.6018(4) 0.0392(3) 0.1308(17) Uani 1 1 d . . .
Cl4 Cl 0.2344(2) 0.7397(2) 0.4691(3) 0.0981(12) Uani 1 1 d . . .
Cl5 Cl 0.1071(2) 0.5460(2) 0.39909(17) 0.0694(8) Uani 1 1 d . . .
Cl6 Cl 0.2959(2) 0.6118(2) 0.48802(17) 0.0694(8) Uani 1 1 d . . .
Cl7 Cl 0.4686(6) 0.6514(3) 0.1591(3) 0.184(3) Uani 1 1 d . . .
Cl8 Cl 0.3814(4) 0.4591(3) 0.1084(3) 0.1388(18) Uani 1 1 d . . .
Cl9 Cl 0.4250(3) 0.5572(3) 0.2643(2) 0.1069(13) Uani 1 1 d . . .
C84 C 0.3446(11) 0.5715(8) 0.8857(8) 0.097(8) Uani 0.648(17) 1 d PD A 1
H84 H 0.2978 0.5410 0.9111 0.116 Uiso 0.648(17) 1 calc PR A 1
Cl10 Cl 0.2988(10) 0.6177(5) 0.8336(7) 0.182(7) Uani 0.648(17) 1 d PD A 1
Cl11 Cl 0.3553(8) 0.4887(7) 0.8338(7) 0.157(5) Uani 0.648(17) 1 d PD A 1
Cl12 Cl 0.4430(12) 0.6481(11) 0.9556(8) 0.238(10) Uani 0.648(17) 1 d PD A 1
Cl13 Cl 0.5826(3) 0.8337(3) 0.3633(2) 0.1160(14) Uani 1 1 d . . .
Cl14 Cl 0.4566(4) 0.8403(5) 0.4440(3) 0.165(2) Uani 1 1 d . . .
Cl15 Cl 0.6457(4) 0.9906(4) 0.4894(4) 0.198(3) Uani 1 1 d . . .
Co1 Co 0.29974(8) 0.94200(7) 0.82297(6) 0.0282(3) Uani 1 1 d . . .
Co2 Co 0.79032(8) 1.82787(7) 0.74457(6) 0.0287(3) Uani 1 1 d . . .
C84B C 0.405(2) 0.5957(11) 0.8756(12) 0.30(7) Uani 0.352(17) 1 d PD A 2
H84B H 0.4604 0.6032 0.8589 0.360 Uiso 0.352(17) 1 calc PR A 2
Cl16 Cl 0.3406(17) 0.6166(16) 0.8119(11) 0.28(2) Uani 0.352(17) 1 d PD A 2
Cl17 Cl 0.350(2) 0.4887(9) 0.876(2) 0.39(3) Uani 0.352(17) 1 d PD A 2
Cl18 Cl 0.4488(8) 0.6717(10) 0.9619(9) 0.082(5) Uani 0.352(17) 1 d PD 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
C1 C2 1.493(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.336(10) . ?
C2 C3 1.385(12) . ?
C3 C4 1.367(13) . ?
C3 H3 0.9500 . ?
C4 C6 1.448(12) . ?
C4 C5 1.456(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.386(12) . ?
C6 N1 1.387(11) . ?
C7 C8 1.389(12) . ?
C7 H7 0.9500 . ?
C8 N2 1.396(11) . ?
C8 C9 1.421(12) . ?
C9 C11 1.394(12) . ?
C9 C10 1.487(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.424(13) . ?
C11 C12 1.429(12) . ?
C12 N2 1.347(10) . ?
C12 C13 1.478(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.185(11) . ?
C15 C16 1.439(12) . ?
C16 C17 1.387(12) . ?
C16 C21 1.398(11) . ?
C17 C18 1.387(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(11) . ?
C18 C22 1.534(12) . ?
C19 C20 1.382(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(12) . ?
C20 C26 1.407(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.518(13) . ?
C22 C24 1.527(14) . ?
C22 C25 1.530(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.222(12) . ?
C27 C30 1.416(12) . ?
C28 C29 1.470(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N3 1.351(10) . ?
C29 C30 1.413(12) . ?
C30 C31 1.380(12) . ?
C31 C33 1.399(11) . ?
C31 C32 1.491(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.381(11) . ?
C33 N3 1.381(10) . ?
C34 C35 1.388(11) . ?
C34 H34 0.9500 . ?
C35 N4 1.387(10) . ?
C35 C36 1.407(12) . ?
C36 C38 1.353(13) . ?
C36 C37 1.505(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.411(13) . ?
C38 H38 0.9500 . ?
C39 N4 1.321(10) . ?
C39 C40 1.483(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.483(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N5 1.330(10) . ?
C42 C43 1.409(13) . ?
C43 C44 1.362(12) . ?
C43 H43 0.9500 . ?
C44 C46 1.424(11) . ?
C44 C45 1.498(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.382(11) . ?
C46 N5 1.391(10) . ?
C47 C48 1.384(11) . ?
C47 H47 0.9500 . ?
C48 N6 1.389(10) . ?
C48 C49 1.415(11) . ?
C49 C51 1.381(11) . ?
C49 C50 1.492(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.411(11) . ?
C51 C54 1.428(12) . ?
C52 N6 1.344(10) . ?
C52 C53 1.475(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.201(11) . ?
C55 C56 1.441(12) . ?
C56 C61 1.378(11) . ?
C56 C57 1.397(11) . ?
C57 C58 1.393(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.397(11) . ?
C58 C62 1.534(11) . ?
C59 C60 1.378(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.386(11) . ?
C60 C66 1.424(12) . ?
C61 H61 0.9500 . ?
C62 C65 1.518(12) . ?
C62 C64 1.524(12) . ?
C62 C63 1.530(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.199(11) . ?
C67 C70 1.428(12) . ?
C68 C69 1.478(12) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N7 1.351(10) . ?
C69 C70 1.412(12) . ?
C70 C71 1.374(11) . ?
C71 C73 1.420(11) . ?
C71 C72 1.492(12) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 N7 1.386(10) . ?
C73 C74 1.402(11) . ?
C74 C75 1.383(11) . ?
C74 H74 0.9500 . ?
C75 N8 1.386(10) . ?
C75 C76 1.434(11) . ?
C76 C78 1.364(12) . ?
C76 C77 1.487(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.406(11) . ?
C78 H78 0.9500 . ?
C79 N8 1.335(10) . ?
C79 C80 1.468(12) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 Cl2 1.686(13) . ?
C81 Cl1 1.696(13) . ?
C81 Cl3 1.750(14) . ?
C81 H81 1.0000 . ?
C82 Cl4 1.737(11) . ?
C82 Cl6 1.741(11) . ?
C82 Cl5 1.751(11) . ?
C82 H82 1.0000 . ?
C83 Cl9 1.711(13) . ?
C83 Cl8 1.712(14) . ?
C83 Cl7 1.730(14) . ?
C83 H83 1.0000 . ?
C85 Cl15 1.693(16) . ?
C85 Cl14 1.720(14) . ?
C85 Cl13 1.757(17) . ?
C85 H85 1.0000 . ?
N1 Co1 1.982(6) . ?
N2 Co1 1.980(7) . ?
N3 Co2 1.992(6) . ?
N4 Co2 1.984(7) . ?
N5 Co1 1.965(6) . ?
N6 Co1 1.979(6) . ?
N7 Co2 1.960(6) . ?
N8 Co2 1.977(6) . ?
C84 Cl10 1.654(9) . ?
C84 Cl12 1.655(9) . ?
C84 Cl11 1.662(10) . ?
C84 H84 1.0000 . ?
C84B Cl17 1.657(11) . ?
C84B Cl16 1.657(11) . ?
C84B Cl18 1.659(11) . ?
C84B H84B 1.0000 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.8(8) . . ?
N1 C2 C1 121.9(8) . . ?
C3 C2 C1 127.3(8) . . ?
C4 C3 C2 109.6(8) . . ?
C4 C3 H3 125.2 . . ?
C2 C3 H3 125.2 . . ?
C3 C4 C6 103.7(8) . . ?
C3 C4 C5 129.5(8) . . ?
C6 C4 C5 126.8(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 124.8(7) . . ?
C7 C6 C4 125.4(8) . . ?
N1 C6 C4 109.7(7) . . ?
C6 C7 C8 129.0(8) . . ?
C6 C7 H7 115.5 . . ?
C8 C7 H7 115.5 . . ?
C7 C8 N2 123.2(8) . . ?
C7 C8 C9 127.2(8) . . ?
N2 C8 C9 109.5(7) . . ?
C11 C9 C8 105.4(7) . . ?
C11 C9 C10 127.4(8) . . ?
C8 C9 C10 127.1(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C14 130.5(8) . . ?
C9 C11 C12 108.3(7) . . ?
C14 C11 C12 121.2(8) . . ?
N2 C12 C11 108.8(7) . . ?
N2 C12 C13 122.9(7) . . ?
C11 C12 C13 128.3(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C11 172.0(9) . . ?
C14 C15 C16 172.2(10) . . ?
C17 C16 C21 119.5(8) . . ?
C17 C16 C15 121.8(7) . . ?
C21 C16 C15 118.5(8) . . ?
C16 C17 C18 121.8(7) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 117.5(7) . . ?
C19 C18 C22 120.3(8) . . ?
C17 C18 C22 122.1(7) . . ?
C20 C19 C18 122.3(8) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 119.5(8) . . ?
C19 C20 C26 120.7(8) . . ?
C21 C20 C26 119.8(8) . . ?
C20 C21 C16 119.3(8) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
C23 C22 C24 108.4(9) . . ?
C23 C22 C25 107.5(8) . . ?
C24 C22 C25 110.9(9) . . ?
C23 C22 C18 112.7(8) . . ?
C24 C22 C18 108.4(8) . . ?
C25 C22 C18 109.0(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C20 177.7(10) . . ?
C26 C27 C30 178.3(10) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 109.5(8) . . ?
N3 C29 C28 122.9(7) . . ?
C30 C29 C28 127.6(8) . . ?
C31 C30 C29 107.2(7) . . ?
C31 C30 C27 128.2(8) . . ?
C29 C30 C27 124.6(8) . . ?
C30 C31 C33 106.6(7) . . ?
C30 C31 C32 126.2(8) . . ?
C33 C31 C32 127.2(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N3 123.8(7) . . ?
C34 C33 C31 126.6(8) . . ?
N3 C33 C31 109.6(7) . . ?
C33 C34 C35 130.2(8) . . ?
C33 C34 H34 114.9 . . ?
C35 C34 H34 114.9 . . ?
N4 C35 C34 123.3(7) . . ?
N4 C35 C36 109.4(7) . . ?
C34 C35 C36 127.2(8) . . ?
C38 C36 C35 106.5(8) . . ?
C38 C36 C37 128.2(8) . . ?
C35 C36 C37 125.3(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 C39 107.0(8) . . ?
C36 C38 H38 126.5 . . ?
C39 C38 H38 126.5 . . ?
N4 C39 C38 111.0(8) . . ?
N4 C39 C40 122.0(9) . . ?
C38 C39 C40 127.0(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 C43 111.2(8) . . ?
N5 C42 C41 122.0(8) . . ?
C43 C42 C41 126.8(8) . . ?
C44 C43 C42 107.7(8) . . ?
C44 C43 H43 126.2 . . ?
C42 C43 H43 126.2 . . ?
C43 C44 C46 105.5(8) . . ?
C43 C44 C45 127.6(8) . . ?
C46 C44 C45 126.9(8) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N5 122.9(7) . . ?
C47 C46 C44 127.3(8) . . ?
N5 C46 C44 109.8(7) . . ?
C46 C47 C48 130.7(8) . . ?
C46 C47 H47 114.7 . . ?
C48 C47 H47 114.7 . . ?
C47 C48 N6 122.5(7) . . ?
C47 C48 C49 127.9(8) . . ?
N6 C48 C49 109.4(7) . . ?
C51 C49 C48 106.2(7) . . ?
C51 C49 C50 126.5(7) . . ?
C48 C49 C50 127.2(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 C52 107.2(7) . . ?
C49 C51 C54 128.2(7) . . ?
C52 C51 C54 124.5(8) . . ?
N6 C52 C51 110.5(7) . . ?
N6 C52 C53 121.6(7) . . ?
C51 C52 C53 127.9(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C51 177.4(9) . . ?
C54 C55 C56 177.7(9) . . ?
C61 C56 C57 119.5(7) . . ?
C61 C56 C55 120.2(7) . . ?
C57 C56 C55 120.3(7) . . ?
C58 C57 C56 121.6(7) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C57 C58 C59 117.0(7) . . ?
C57 C58 C62 123.0(7) . . ?
C59 C58 C62 119.8(7) . . ?
C60 C59 C58 122.0(7) . . ?
C60 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C59 C60 C61 119.6(7) . . ?
C59 C60 C66 120.9(7) . . ?
C61 C60 C66 119.5(7) . . ?
C56 C61 C60 120.2(8) . . ?
C56 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C65 C62 C64 109.8(7) . . ?
C65 C62 C63 108.6(7) . . ?
C64 C62 C63 107.6(7) . . ?
C65 C62 C58 108.5(7) . . ?
C64 C62 C58 110.5(7) . . ?
C63 C62 C58 111.8(6) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C60 175.7(9) . . ?
C66 C67 C70 174.7(9) . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N7 C69 C70 110.6(7) . . ?
N7 C69 C68 123.0(8) . . ?
C70 C69 C68 126.4(8) . . ?
C71 C70 C69 107.7(7) . . ?
C71 C70 C67 130.4(8) . . ?
C69 C70 C67 121.9(8) . . ?
C70 C71 C73 105.5(7) . . ?
C70 C71 C72 127.8(8) . . ?
C73 C71 C72 126.7(7) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N7 C73 C74 122.0(7) . . ?
N7 C73 C71 110.5(7) . . ?
C74 C73 C71 127.6(8) . . ?
C75 C74 C73 129.4(8) . . ?
C75 C74 H74 115.3 . . ?
C73 C74 H74 115.3 . . ?
C74 C75 N8 124.6(7) . . ?
C74 C75 C76 126.3(7) . . ?
N8 C75 C76 109.1(7) . . ?
C78 C76 C75 105.4(7) . . ?
C78 C76 C77 128.1(8) . . ?
C75 C76 C77 126.5(8) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 C79 108.3(7) . . ?
C76 C78 H78 125.9 . . ?
C79 C78 H78 125.9 . . ?
N8 C79 C78 110.3(7) . . ?
N8 C79 C80 121.6(7) . . ?
C78 C79 C80 128.1(8) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Cl2 C81 Cl1 113.3(7) . . ?
Cl2 C81 Cl3 111.7(8) . . ?
Cl1 C81 Cl3 110.0(8) . . ?
Cl2 C81 H81 107.1 . . ?
Cl1 C81 H81 107.1 . . ?
Cl3 C81 H81 107.1 . . ?
Cl4 C82 Cl6 110.8(6) . . ?
Cl4 C82 Cl5 111.0(6) . . ?
Cl6 C82 Cl5 109.2(6) . . ?
Cl4 C82 H82 108.6 . . ?
Cl6 C82 H82 108.6 . . ?
Cl5 C82 H82 108.6 . . ?
Cl9 C83 Cl8 113.3(8) . . ?
Cl9 C83 Cl7 109.2(8) . . ?
Cl8 C83 Cl7 109.7(8) . . ?
Cl9 C83 H83 108.2 . . ?
Cl8 C83 H83 108.2 . . ?
Cl7 C83 H83 108.2 . . ?
Cl15 C85 Cl14 114.6(9) . . ?
Cl15 C85 Cl13 110.5(8) . . ?
Cl14 C85 Cl13 110.4(9) . . ?
Cl15 C85 H85 107.0 . . ?
Cl14 C85 H85 107.0 . . ?
Cl13 C85 H85 107.0 . . ?
C2 N1 C6 106.2(7) . . ?
C2 N1 Co1 130.0(6) . . ?
C6 N1 Co1 123.4(5) . . ?
C12 N2 C8 108.0(7) . . ?
C12 N2 Co1 127.6(6) . . ?
C8 N2 Co1 124.4(5) . . ?
C29 N3 C33 107.1(7) . . ?
C29 N3 Co2 129.0(6) . . ?
C33 N3 Co2 123.7(5) . . ?
C39 N4 C35 106.1(7) . . ?
C39 N4 Co2 129.7(6) . . ?
C35 N4 Co2 123.9(5) . . ?
C42 N5 C46 105.8(7) . . ?
C42 N5 Co1 129.9(6) . . ?
C46 N5 Co1 124.2(5) . . ?
C52 N6 C48 106.7(6) . . ?
C52 N6 Co1 127.7(6) . . ?
C48 N6 Co1 123.9(5) . . ?
C69 N7 C73 105.8(7) . . ?
C69 N7 Co2 127.9(5) . . ?
C73 N7 Co2 124.9(5) . . ?
C79 N8 C75 106.9(6) . . ?
C79 N8 Co2 130.0(6) . . ?
C75 N8 Co2 122.9(5) . . ?
Cl10 C84 Cl12 113.3(8) . . ?
Cl10 C84 Cl11 113.3(9) . . ?
Cl12 C84 Cl11 112.5(8) . . ?
Cl10 C84 H84 105.7 . . ?
Cl12 C84 H84 105.6 . . ?
Cl11 C84 H84 105.5 . . ?
N5 Co1 N6 94.8(3) . . ?
N5 Co1 N2 118.1(3) . . ?
N6 Co1 N2 107.6(3) . . ?
N5 Co1 N1 114.6(3) . . ?
N6 Co1 N1 128.6(3) . . ?
N2 Co1 N1 94.7(3) . . ?
N7 Co2 N8 95.3(3) . . ?
N7 Co2 N4 124.0(3) . . ?
N8 Co2 N4 111.9(3) . . ?
N7 Co2 N3 108.2(3) . . ?
N8 Co2 N3 125.1(3) . . ?
N4 Co2 N3 94.9(3) . . ?
Cl17 C84B Cl16 113.0(10) . . ?
Cl17 C84B Cl18 112.6(10) . . ?
Cl16 C84B Cl18 112.9(10) . . ?
Cl17 C84B H84B 106.1 . . ?
Cl16 C84B H84B 105.7 . . ?
Cl18 C84B H84B 105.8 . . ?

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
N1 C2 C3 C4 0.0(11) . . . . ?
C1 C2 C3 C4 179.7(9) . . . . ?
C2 C3 C4 C6 0.2(10) . . . . ?
C2 C3 C4 C5 -177.2(9) . . . . ?
C3 C4 C6 C7 177.4(8) . . . . ?
C5 C4 C6 C7 -5.1(15) . . . . ?
C3 C4 C6 N1 -0.2(9) . . . . ?
C5 C4 C6 N1 177.2(9) . . . . ?
N1 C6 C7 C8 -0.4(14) . . . . ?
C4 C6 C7 C8 -177.8(8) . . . . ?
C6 C7 C8 N2 -0.2(14) . . . . ?
C6 C7 C8 C9 -176.5(8) . . . . ?
C7 C8 C9 C11 176.6(8) . . . . ?
N2 C8 C9 C11 -0.1(9) . . . . ?
C7 C8 C9 C10 -5.9(14) . . . . ?
N2 C8 C9 C10 177.5(8) . . . . ?
C8 C9 C11 C14 -179.2(8) . . . . ?
C10 C9 C11 C14 3.3(15) . . . . ?
C8 C9 C11 C12 0.2(9) . . . . ?
C10 C9 C11 C12 -177.3(8) . . . . ?
C9 C11 C12 N2 -0.3(9) . . . . ?
C14 C11 C12 N2 179.2(7) . . . . ?
C9 C11 C12 C13 178.2(8) . . . . ?
C14 C11 C12 C13 -2.4(13) . . . . ?
C21 C16 C17 C18 3.1(13) . . . . ?
C15 C16 C17 C18 -172.1(8) . . . . ?
C16 C17 C18 C19 -2.0(12) . . . . ?
C16 C17 C18 C22 174.7(8) . . . . ?
C17 C18 C19 C20 -1.0(13) . . . . ?
C22 C18 C19 C20 -177.8(8) . . . . ?
C18 C19 C20 C21 2.8(13) . . . . ?
C18 C19 C20 C26 -178.9(8) . . . . ?
C19 C20 C21 C16 -1.7(13) . . . . ?
C26 C20 C21 C16 -179.9(8) . . . . ?
C17 C16 C21 C20 -1.2(13) . . . . ?
C15 C16 C21 C20 174.1(8) . . . . ?
C19 C18 C22 C23 -172.2(8) . . . . ?
C17 C18 C22 C23 11.2(12) . . . . ?
C19 C18 C22 C24 67.9(11) . . . . ?
C17 C18 C22 C24 -108.7(10) . . . . ?
C19 C18 C22 C25 -52.9(11) . . . . ?
C17 C18 C22 C25 130.5(9) . . . . ?
N3 C29 C30 C31 1.2(10) . . . . ?
C28 C29 C30 C31 -176.8(9) . . . . ?
N3 C29 C30 C27 -178.2(8) . . . . ?
C28 C29 C30 C27 3.8(14) . . . . ?
C29 C30 C31 C33 -0.4(10) . . . . ?
C27 C30 C31 C33 178.9(9) . . . . ?
C29 C30 C31 C32 -179.6(9) . . . . ?
C27 C30 C31 C32 -0.2(16) . . . . ?
C30 C31 C33 C34 177.7(8) . . . . ?
C32 C31 C33 C34 -3.1(15) . . . . ?
C30 C31 C33 N3 -0.5(10) . . . . ?
C32 C31 C33 N3 178.6(9) . . . . ?
N3 C33 C34 C35 1.8(14) . . . . ?
C31 C33 C34 C35 -176.2(9) . . . . ?
C33 C34 C35 N4 1.5(14) . . . . ?
C33 C34 C35 C36 -176.7(9) . . . . ?
N4 C35 C36 C38 0.5(10) . . . . ?
C34 C35 C36 C38 179.0(8) . . . . ?
N4 C35 C36 C37 180.0(8) . . . . ?
C34 C35 C36 C37 -1.6(14) . . . . ?
C35 C36 C38 C39 -0.3(10) . . . . ?
C37 C36 C38 C39 -179.7(9) . . . . ?
C36 C38 C39 N4 -0.1(11) . . . . ?
C36 C38 C39 C40 178.1(9) . . . . ?
N5 C42 C43 C44 -0.2(11) . . . . ?
C41 C42 C43 C44 177.5(9) . . . . ?
C42 C43 C44 C46 1.1(10) . . . . ?
C42 C43 C44 C45 -178.3(9) . . . . ?
C43 C44 C46 C47 -179.0(8) . . . . ?
C45 C44 C46 C47 0.4(14) . . . . ?
C43 C44 C46 N5 -1.7(9) . . . . ?
C45 C44 C46 N5 177.7(8) . . . . ?
N5 C46 C47 C48 3.5(14) . . . . ?
C44 C46 C47 C48 -179.5(9) . . . . ?
C46 C47 C48 N6 1.4(14) . . . . ?
C46 C47 C48 C49 -173.4(8) . . . . ?
C47 C48 C49 C51 175.7(8) . . . . ?
N6 C48 C49 C51 0.4(9) . . . . ?
C47 C48 C49 C50 -7.2(14) . . . . ?
N6 C48 C49 C50 177.5(8) . . . . ?
C48 C49 C51 C52 -0.2(9) . . . . ?
C50 C49 C51 C52 -177.3(8) . . . . ?
C48 C49 C51 C54 -177.3(8) . . . . ?
C50 C49 C51 C54 5.6(14) . . . . ?
C49 C51 C52 N6 -0.1(9) . . . . ?
C54 C51 C52 N6 177.1(7) . . . . ?
C49 C51 C52 C53 178.4(8) . . . . ?
C54 C51 C52 C53 -4.3(14) . . . . ?
C61 C56 C57 C58 0.0(12) . . . . ?
C55 C56 C57 C58 -178.7(8) . . . . ?
C56 C57 C58 C59 -0.5(12) . . . . ?
C56 C57 C58 C62 -177.0(7) . . . . ?
C57 C58 C59 C60 1.8(12) . . . . ?
C62 C58 C59 C60 178.4(8) . . . . ?
C58 C59 C60 C61 -2.5(13) . . . . ?
C58 C59 C60 C66 179.6(8) . . . . ?
C57 C56 C61 C60 -0.7(12) . . . . ?
C55 C56 C61 C60 178.0(8) . . . . ?
C59 C60 C61 C56 1.9(13) . . . . ?
C66 C60 C61 C56 179.8(8) . . . . ?
C57 C58 C62 C65 -116.0(9) . . . . ?
C59 C58 C62 C65 67.6(9) . . . . ?
C57 C58 C62 C64 123.6(8) . . . . ?
C59 C58 C62 C64 -52.8(10) . . . . ?
C57 C58 C62 C63 3.8(11) . . . . ?
C59 C58 C62 C63 -172.6(8) . . . . ?
N7 C69 C70 C71 -0.5(9) . . . . ?
C68 C69 C70 C71 178.9(8) . . . . ?
N7 C69 C70 C67 178.3(7) . . . . ?
C68 C69 C70 C67 -2.3(13) . . . . ?
C69 C70 C71 C73 0.5(9) . . . . ?
C67 C70 C71 C73 -178.1(8) . . . . ?
C69 C70 C71 C72 177.6(8) . . . . ?
C67 C70 C71 C72 -1.1(15) . . . . ?
C70 C71 C73 N7 -0.4(9) . . . . ?
C72 C71 C73 N7 -177.5(8) . . . . ?
C70 C71 C73 C74 178.3(8) . . . . ?
C72 C71 C73 C74 1.2(14) . . . . ?
N7 C73 C74 C75 4.3(13) . . . . ?
C71 C73 C74 C75 -174.2(8) . . . . ?
C73 C74 C75 N8 4.9(13) . . . . ?
C73 C74 C75 C76 -174.9(8) . . . . ?
C74 C75 C76 C78 179.9(8) . . . . ?
N8 C75 C76 C78 0.0(9) . . . . ?
C74 C75 C76 C77 1.6(13) . . . . ?
N8 C75 C76 C77 -178.2(8) . . . . ?
C75 C76 C78 C79 0.2(9) . . . . ?
C77 C76 C78 C79 178.4(8) . . . . ?
C76 C78 C79 N8 -0.4(10) . . . . ?
C76 C78 C79 C80 179.0(9) . . . . ?
C3 C2 N1 C6 -0.1(10) . . . . ?
C1 C2 N1 C6 -179.9(8) . . . . ?
C3 C2 N1 Co1 -172.4(6) . . . . ?
C1 C2 N1 Co1 7.8(13) . . . . ?
C7 C6 N1 C2 -177.4(8) . . . . ?
C4 C6 N1 C2 0.2(9) . . . . ?
C7 C6 N1 Co1 -4.5(11) . . . . ?
C4 C6 N1 Co1 173.2(5) . . . . ?
C11 C12 N2 C8 0.2(9) . . . . ?
C13 C12 N2 C8 -178.3(7) . . . . ?
C11 C12 N2 Co1 177.5(5) . . . . ?
C13 C12 N2 Co1 -1.1(11) . . . . ?
C7 C8 N2 C12 -176.9(8) . . . . ?
C9 C8 N2 C12 -0.1(9) . . . . ?
C7 C8 N2 Co1 5.7(11) . . . . ?
C9 C8 N2 Co1 -177.5(5) . . . . ?
C30 C29 N3 C33 -1.5(9) . . . . ?
C28 C29 N3 C33 176.6(8) . . . . ?
C30 C29 N3 Co2 -176.5(6) . . . . ?
C28 C29 N3 Co2 1.6(12) . . . . ?
C34 C33 N3 C29 -177.0(8) . . . . ?
C31 C33 N3 C29 1.3(9) . . . . ?
C34 C33 N3 Co2 -1.7(11) . . . . ?
C31 C33 N3 Co2 176.6(6) . . . . ?
C38 C39 N4 C35 0.4(10) . . . . ?
C40 C39 N4 C35 -177.9(9) . . . . ?
C38 C39 N4 Co2 -173.9(6) . . . . ?
C40 C39 N4 Co2 7.8(13) . . . . ?
C34 C35 N4 C39 -179.1(8) . . . . ?
C36 C35 N4 C39 -0.6(9) . . . . ?
C34 C35 N4 Co2 -4.4(11) . . . . ?
C36 C35 N4 Co2 174.2(5) . . . . ?
C43 C42 N5 C46 -0.8(9) . . . . ?
C41 C42 N5 C46 -178.7(8) . . . . ?
C43 C42 N5 Co1 177.2(6) . . . . ?
C41 C42 N5 Co1 -0.6(12) . . . . ?
C47 C46 N5 C42 179.0(8) . . . . ?
C44 C46 N5 C42 1.6(9) . . . . ?
C47 C46 N5 Co1 0.8(11) . . . . ?
C44 C46 N5 Co1 -176.6(5) . . . . ?
C51 C52 N6 C48 0.4(9) . . . . ?
C53 C52 N6 C48 -178.3(8) . . . . ?
C51 C52 N6 Co1 -165.2(5) . . . . ?
C53 C52 N6 Co1 16.1(11) . . . . ?
C47 C48 N6 C52 -176.1(7) . . . . ?
C49 C48 N6 C52 -0.5(9) . . . . ?
C47 C48 N6 Co1 -9.8(11) . . . . ?
C49 C48 N6 Co1 165.8(5) . . . . ?
C70 C69 N7 C73 0.3(9) . . . . ?
C68 C69 N7 C73 -179.1(8) . . . . ?
C70 C69 N7 Co2 -166.4(6) . . . . ?
C68 C69 N7 Co2 14.2(11) . . . . ?
C74 C73 N7 C69 -178.7(7) . . . . ?
C71 C73 N7 C69 0.1(9) . . . . ?
C74 C73 N7 Co2 -11.5(10) . . . . ?
C71 C73 N7 Co2 167.2(5) . . . . ?
C78 C79 N8 C75 0.4(9) . . . . ?
C80 C79 N8 C75 -179.0(8) . . . . ?
C78 C79 N8 Co2 -173.8(5) . . . . ?
C80 C79 N8 Co2 6.8(12) . . . . ?
C74 C75 N8 C79 179.9(8) . . . . ?
C76 C75 N8 C79 -0.3(9) . . . . ?
C74 C75 N8 Co2 -5.4(11) . . . . ?
C76 C75 N8 Co2 174.4(5) . . . . ?
C42 N5 Co1 N6 176.0(7) . . . . ?
C46 N5 Co1 N6 -6.3(6) . . . . ?
C42 N5 Co1 N2 -71.1(8) . . . . ?
C46 N5 Co1 N2 106.6(6) . . . . ?
C42 N5 Co1 N1 39.2(8) . . . . ?
C46 N5 Co1 N1 -143.0(6) . . . . ?
C52 N6 Co1 N5 174.0(6) . . . . ?
C48 N6 Co1 N5 10.6(6) . . . . ?
C52 N6 Co1 N2 52.4(7) . . . . ?
C48 N6 Co1 N2 -110.9(6) . . . . ?
C52 N6 Co1 N1 -58.9(8) . . . . ?
C48 N6 Co1 N1 137.7(6) . . . . ?
C12 N2 Co1 N5 -63.5(7) . . . . ?
C8 N2 Co1 N5 113.4(6) . . . . ?
C12 N2 Co1 N6 42.2(7) . . . . ?
C8 N2 Co1 N6 -141.0(6) . . . . ?
C12 N2 Co1 N1 175.3(6) . . . . ?
C8 N2 Co1 N1 -7.9(6) . . . . ?
C2 N1 Co1 N5 54.4(8) . . . . ?
C6 N1 Co1 N5 -116.7(6) . . . . ?
C2 N1 Co1 N6 -64.6(8) . . . . ?
C6 N1 Co1 N6 124.3(6) . . . . ?
C2 N1 Co1 N2 178.4(7) . . . . ?
C6 N1 Co1 N2 7.2(6) . . . . ?
C69 N7 Co2 N8 173.1(7) . . . . ?
C73 N7 Co2 N8 8.8(6) . . . . ?
C69 N7 Co2 N4 -65.9(7) . . . . ?
C73 N7 Co2 N4 129.8(6) . . . . ?
C69 N7 Co2 N3 43.4(7) . . . . ?
C73 N7 Co2 N3 -120.9(6) . . . . ?
C79 N8 Co2 N7 172.8(7) . . . . ?
C75 N8 Co2 N7 -0.7(6) . . . . ?
C79 N8 Co2 N4 42.8(8) . . . . ?
C75 N8 Co2 N4 -130.7(6) . . . . ?
C79 N8 Co2 N3 -70.6(8) . . . . ?
C75 N8 Co2 N3 116.0(6) . . . . ?
C39 N4 Co2 N7 -67.3(8) . . . . ?
C35 N4 Co2 N7 119.3(6) . . . . ?
C39 N4 Co2 N8 45.8(8) . . . . ?
C35 N4 Co2 N8 -127.6(6) . . . . ?
C39 N4 Co2 N3 176.9(7) . . . . ?
C35 N4 Co2 N3 3.5(6) . . . . ?
C29 N3 Co2 N7 45.4(7) . . . . ?
C33 N3 Co2 N7 -128.8(6) . . . . ?
C29 N3 Co2 N8 -65.1(8) . . . . ?
C33 N3 Co2 N8 120.7(6) . . . . ?
C29 N3 Co2 N4 173.7(7) . . . . ?
C33 N3 Co2 N4 -0.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        22.59
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.109

#===END

data_compound4a
_database_code_depnum_ccdc_archive 'CCDC 691483'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H80 Cl6 Co2 N10'
_chemical_formula_weight         1632.20

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5936(9)
_cell_length_b                   18.5791(12)
_cell_length_c                   24.3507(17)
_cell_angle_alpha                90.743(3)
_cell_angle_beta                 92.110(2)
_cell_angle_gamma                102.012(3)
_cell_volume                     6009.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5025
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      20.02

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1692
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51369
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.1653
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         22.57
_reflns_number_total             15694
_reflns_number_gt                7524
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1191P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15694
_refine_ls_number_parameters     977
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2212
_refine_ls_wR_factor_gt          0.2046
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2288(5) -0.7043(4) 0.2337(3) 0.070(2) Uani 1 1 d . . .
H1A H -0.2010 -0.7317 0.2624 0.106 Uiso 1 1 calc R . .
H1B H -0.3007 -0.7255 0.2273 0.106 Uiso 1 1 calc R . .
H1C H -0.2199 -0.6526 0.2453 0.106 Uiso 1 1 calc R . .
C2 C -0.1752(5) -0.7092(4) 0.1818(2) 0.0524(18) Uani 1 1 d . . .
C3 C -0.1768(5) -0.7730(4) 0.1485(3) 0.065(2) Uani 1 1 d . . .
H3 H -0.2125 -0.8214 0.1553 0.078 Uiso 1 1 calc R . .
C4 C -0.1185(5) -0.7521(3) 0.1055(3) 0.0542(18) Uani 1 1 d . . .
C5 C -0.0988(6) -0.7986(4) 0.0579(3) 0.094(3) Uani 1 1 d . . .
H5A H -0.1141 -0.8505 0.0679 0.141 Uiso 1 1 calc R . .
H5B H -0.0278 -0.7843 0.0488 0.141 Uiso 1 1 calc R . .
H5C H -0.1414 -0.7912 0.0261 0.141 Uiso 1 1 calc R . .
C6 C -0.0788(5) -0.6744(3) 0.1128(2) 0.0481(17) Uani 1 1 d . . .
C7 C -0.0164(5) -0.6286(3) 0.0782(2) 0.0510(18) Uani 1 1 d . . .
H7 H 0.0024 -0.6523 0.0466 0.061 Uiso 1 1 calc R . .
C8 C 0.0226(4) -0.5543(3) 0.0827(2) 0.0437(17) Uani 1 1 d . . .
C9 C 0.0921(5) -0.5118(3) 0.0483(2) 0.0448(17) Uani 1 1 d . . .
C10 C 0.1387(5) -0.5379(4) -0.0010(2) 0.059(2) Uani 1 1 d . . .
H10A H 0.1131 -0.5178 -0.0343 0.089 Uiso 1 1 calc R . .
H10B H 0.1216 -0.5918 -0.0033 0.089 Uiso 1 1 calc R . .
H10C H 0.2120 -0.5213 0.0024 0.089 Uiso 1 1 calc R . .
C11 C 0.1122(5) -0.4409(3) 0.0692(2) 0.0499(18) Uani 1 1 d . . .
C12 C 0.0529(5) -0.4413(4) 0.1161(2) 0.0531(18) Uani 1 1 d . . .
C13 C 0.0455(6) -0.3779(3) 0.1533(3) 0.079(2) Uani 1 1 d . . .
H13A H 0.0032 -0.3959 0.1840 0.119 Uiso 1 1 calc R . .
H13B H 0.0154 -0.3424 0.1327 0.119 Uiso 1 1 calc R . .
H13C H 0.1129 -0.3539 0.1675 0.119 Uiso 1 1 calc R . .
C14 C 0.1822(6) -0.3793(4) 0.0487(3) 0.062(2) Uani 1 1 d . . .
C15 C 0.2425(5) -0.3306(4) 0.0301(3) 0.0567(19) Uani 1 1 d . . .
C16 C 0.3175(5) -0.2740(3) 0.0079(3) 0.0559(19) Uani 1 1 d . . .
C17 C 0.3349(5) -0.2744(3) -0.0479(3) 0.0588(19) Uani 1 1 d . . .
H17 H 0.2950 -0.3120 -0.0708 0.071 Uiso 1 1 calc R . .
C18 C 0.4069(5) -0.2232(3) -0.0711(3) 0.060(2) Uani 1 1 d . . .
H18 H 0.4174 -0.2244 -0.1094 0.072 Uiso 1 1 calc R . .
C19 C 0.4650(5) -0.1683(3) -0.0362(2) 0.0516(18) Uani 1 1 d . . .
C20 C 0.4475(5) -0.1656(3) 0.0202(2) 0.0528(18) Uani 1 1 d . . .
C21 C 0.3738(4) -0.2192(3) 0.0425(2) 0.0526(18) Uani 1 1 d . . .
H21 H 0.3621 -0.2185 0.0807 0.063 Uiso 1 1 calc R . .
C22 C 0.5190(5) -0.1023(3) 0.0428(2) 0.0522(19) Uani 1 1 d . . .
C23 C 0.5732(5) -0.0691(3) -0.0016(3) 0.0566(19) Uani 1 1 d . . .
C24 C 0.6455(5) -0.0052(4) 0.0057(3) 0.070(2) Uani 1 1 d . . .
H24 H 0.6816 0.0171 -0.0245 0.085 Uiso 1 1 calc R . .
C25 C 0.6642(6) 0.0254(4) 0.0581(3) 0.072(2) Uani 1 1 d . . .
H25 H 0.7148 0.0689 0.0638 0.087 Uiso 1 1 calc R . .
C26 C 0.6110(5) -0.0057(3) 0.1027(3) 0.063(2) Uani 1 1 d . . .
C27 C 0.5356(5) -0.0702(3) 0.0947(2) 0.062(2) Uani 1 1 d . . .
H27 H 0.4971 -0.0912 0.1245 0.074 Uiso 1 1 calc R . .
C28 C 0.5822(5) -0.0947(4) -0.1028(3) 0.071(2) Uani 1 1 d . . .
H28A H 0.6082 -0.0410 -0.1057 0.086 Uiso 1 1 calc R . .
H28B H 0.5271 -0.1094 -0.1310 0.086 Uiso 1 1 calc R . .
C29 C 0.6638(7) -0.1334(5) -0.1146(3) 0.105(3) Uani 1 1 d . . .
H29A H 0.7180 -0.1202 -0.0863 0.157 Uiso 1 1 calc R . .
H29B H 0.6902 -0.1190 -0.1506 0.157 Uiso 1 1 calc R . .
H29C H 0.6375 -0.1867 -0.1146 0.157 Uiso 1 1 calc R . .
C30 C 0.6273(6) 0.0303(4) 0.1569(3) 0.077(2) Uani 1 1 d . . .
C31 C 0.6417(5) 0.0598(4) 0.2008(3) 0.065(2) Uani 1 1 d . . .
C32 C 0.8497(5) 0.0886(4) 0.2672(3) 0.073(2) Uani 1 1 d . . .
H32A H 0.8870 0.1286 0.2455 0.109 Uiso 1 1 calc R . .
H32B H 0.8344 0.0431 0.2449 0.109 Uiso 1 1 calc R . .
H32C H 0.8906 0.0816 0.2999 0.109 Uiso 1 1 calc R . .
C33 C 0.7529(5) 0.1080(3) 0.2846(3) 0.0500(17) Uani 1 1 d . . .
C34 C 0.6584(5) 0.0941(3) 0.2534(3) 0.0553(19) Uani 1 1 d . . .
C35 C 0.5913(5) 0.1200(3) 0.2848(3) 0.0503(17) Uani 1 1 d . . .
C36 C 0.4845(5) 0.1190(5) 0.2682(3) 0.091(3) Uani 1 1 d . . .
H36A H 0.4803 0.1332 0.2297 0.137 Uiso 1 1 calc R . .
H36B H 0.4589 0.1537 0.2916 0.137 Uiso 1 1 calc R . .
H36C H 0.4441 0.0693 0.2724 0.137 Uiso 1 1 calc R . .
C37 C 0.6456(5) 0.1485(3) 0.3350(2) 0.0425(16) Uani 1 1 d . . .
C38 C 0.6066(4) 0.1761(3) 0.3795(3) 0.0446(16) Uani 1 1 d . . .
H38 H 0.5374 0.1779 0.3756 0.053 Uiso 1 1 calc R . .
C39 C 0.6535(4) 0.2024(3) 0.4304(3) 0.0423(16) Uani 1 1 d . . .
C40 C 0.5029(5) 0.2347(4) 0.4792(3) 0.076(2) Uani 1 1 d . . .
H40A H 0.4631 0.1881 0.4919 0.114 Uiso 1 1 calc R . .
H40B H 0.4767 0.2456 0.4429 0.114 Uiso 1 1 calc R . .
H40C H 0.4985 0.2744 0.5053 0.114 Uiso 1 1 calc R . .
C41 C 0.6103(5) 0.2285(3) 0.4755(3) 0.0484(17) Uani 1 1 d . . .
C42 C 0.6861(5) 0.2481(3) 0.5155(3) 0.0516(17) Uani 1 1 d . . .
H42 H 0.6799 0.2688 0.5508 0.062 Uiso 1 1 calc R . .
C43 C 0.7740(4) 0.2318(3) 0.4945(2) 0.0385(15) Uani 1 1 d . . .
C44 C 0.8754(4) 0.2406(3) 0.5217(3) 0.0564(18) Uani 1 1 d . . .
H44A H 0.9140 0.2097 0.5024 0.085 Uiso 1 1 calc R . .
H44B H 0.8687 0.2256 0.5600 0.085 Uiso 1 1 calc R . .
H44C H 0.9105 0.2922 0.5205 0.085 Uiso 1 1 calc R . .
C45 C -0.3003(5) -0.5295(4) 0.1185(2) 0.078(2) Uani 1 1 d . . .
H45A H -0.2420 -0.5487 0.1073 0.117 Uiso 1 1 calc R . .
H45B H -0.3114 -0.4909 0.0934 0.117 Uiso 1 1 calc R . .
H45C H -0.3601 -0.5695 0.1174 0.117 Uiso 1 1 calc R . .
C46 C -0.2812(5) -0.4983(3) 0.1757(2) 0.0490(17) Uani 1 1 d . . .
C47 C -0.3439(6) -0.4631(4) 0.2049(3) 0.078(2) Uani 1 1 d . . .
H47 H -0.4068 -0.4538 0.1919 0.093 Uiso 1 1 calc R . .
C48 C -0.2997(6) -0.4444(5) 0.2549(3) 0.079(2) Uani 1 1 d . . .
C49 C -0.3396(7) -0.4046(6) 0.3021(3) 0.131(4) Uani 1 1 d . . .
H49A H -0.4122 -0.4085 0.2961 0.196 Uiso 1 1 calc R . .
H49B H -0.3055 -0.3526 0.3033 0.196 Uiso 1 1 calc R . .
H49C H -0.3265 -0.4273 0.3370 0.196 Uiso 1 1 calc R . .
C50 C -0.2079(5) -0.4680(4) 0.2555(2) 0.0530(18) Uani 1 1 d . . .
C51 C -0.1353(6) -0.4599(4) 0.2972(3) 0.0608(19) Uani 1 1 d . . .
H51 H -0.1520 -0.4369 0.3296 0.073 Uiso 1 1 calc R . .
C52 C -0.0427(5) -0.4790(3) 0.3005(2) 0.0479(17) Uani 1 1 d . . .
C53 C 0.0317(6) -0.4245(4) 0.3970(3) 0.080(2) Uani 1 1 d . . .
H53A H 0.0374 -0.4592 0.4263 0.121 Uiso 1 1 calc R . .
H53B H -0.0314 -0.4073 0.4000 0.121 Uiso 1 1 calc R . .
H53C H 0.0887 -0.3824 0.4004 0.121 Uiso 1 1 calc R . .
C54 C 0.0323(6) -0.4616(3) 0.3431(2) 0.057(2) Uani 1 1 d . . .
C55 C 0.1145(5) -0.4910(3) 0.3246(2) 0.0496(18) Uani 1 1 d . . .
C56 C 0.0869(5) -0.5246(3) 0.2720(3) 0.0474(17) Uani 1 1 d . . .
C57 C 0.1429(5) -0.5651(4) 0.2374(3) 0.069(2) Uani 1 1 d . . .
H57A H 0.1257 -0.6175 0.2459 0.103 Uiso 1 1 calc R . .
H57B H 0.2153 -0.5465 0.2444 0.103 Uiso 1 1 calc R . .
H57C H 0.1255 -0.5584 0.1987 0.103 Uiso 1 1 calc R . .
C58 C 0.2102(6) -0.4880(3) 0.3511(3) 0.0527(19) Uani 1 1 d . . .
C59 C 0.2913(5) -0.4857(3) 0.3727(3) 0.055(2) Uani 1 1 d . . .
C60 C 0.3876(4) -0.4880(3) 0.3967(2) 0.0436(17) Uani 1 1 d . . .
C61 C 0.4079(6) -0.5569(4) 0.4124(3) 0.058(2) Uani 1 1 d . . .
H61 H 0.3559 -0.5996 0.4075 0.070 Uiso 1 1 calc R . .
C62 C 0.4994(5) -0.5641(3) 0.4343(2) 0.0464(17) Uani 1 1 d . . .
H62 H 0.5124 -0.6110 0.4430 0.056 Uiso 1 1 calc R . .
C63 C 0.5735(5) -0.4996(3) 0.4436(2) 0.0399(15) Uani 1 1 d . . .
C64 C 0.5561(4) -0.4312(3) 0.4295(2) 0.0344(14) Uiso 1 1 d . . .
C65 C 0.4646(4) -0.4252(3) 0.4059(2) 0.0418(16) Uani 1 1 d . . .
H65 H 0.4534 -0.3783 0.3958 0.050 Uiso 1 1 calc R . .
C66 C 0.6491(4) -0.3796(3) 0.4442(2) 0.0332(14) Uani 1 1 d . . .
C67 C 0.7165(4) -0.4193(3) 0.4660(2) 0.0337(14) Uiso 1 1 d . . .
C68 C 0.8104(4) -0.3849(3) 0.4850(2) 0.0500(17) Uani 1 1 d . . .
H68 H 0.8546 -0.4127 0.5013 0.060 Uiso 1 1 calc R . .
C69 C 0.8407(5) -0.3109(3) 0.4806(3) 0.0475(17) Uani 1 1 d . . .
H69 H 0.9063 -0.2871 0.4936 0.057 Uiso 1 1 calc R . .
C70 C 0.7747(5) -0.2692(3) 0.4568(2) 0.0466(17) Uani 1 1 d . . .
C71 C 0.6794(4) -0.3026(3) 0.4386(2) 0.0395(15) Uani 1 1 d . . .
H71 H 0.6349 -0.2748 0.4227 0.047 Uiso 1 1 calc R . .
C72 C 0.7167(5) -0.5532(3) 0.4818(3) 0.0566(18) Uani 1 1 d . . .
H72A H 0.6650 -0.5937 0.4957 0.068 Uiso 1 1 calc R . .
H72B H 0.7671 -0.5363 0.5121 0.068 Uiso 1 1 calc R . .
C73 C 0.7670(6) -0.5818(4) 0.4356(3) 0.078(2) Uani 1 1 d . . .
H73A H 0.7167 -0.6019 0.4065 0.117 Uiso 1 1 calc R . .
H73B H 0.8002 -0.6206 0.4488 0.117 Uiso 1 1 calc R . .
H73C H 0.8172 -0.5416 0.4211 0.117 Uiso 1 1 calc R . .
C74 C 0.8107(5) -0.1897(3) 0.4503(3) 0.0519(18) Uani 1 1 d . . .
C75 C 0.8420(4) -0.1259(3) 0.4437(2) 0.0472(17) Uani 1 1 d . . .
C76 C 0.7116(5) -0.0078(3) 0.4238(3) 0.075(2) Uani 1 1 d . . .
H76A H 0.6925 0.0308 0.4462 0.112 Uiso 1 1 calc R . .
H76B H 0.6831 -0.0561 0.4387 0.112 Uiso 1 1 calc R . .
H76C H 0.6857 -0.0055 0.3859 0.112 Uiso 1 1 calc R . .
C77 C 0.8237(4) 0.0032(3) 0.4245(2) 0.0423(16) Uani 1 1 d . . .
C78 C 0.8804(5) -0.0512(3) 0.4343(2) 0.0421(16) Uani 1 1 d . . .
C79 C 0.9814(5) -0.0160(3) 0.4302(2) 0.0436(16) Uani 1 1 d . . .
C80 C 1.0716(5) -0.0505(3) 0.4375(3) 0.0610(19) Uani 1 1 d . . .
H80A H 1.0602 -0.0865 0.4669 0.091 Uiso 1 1 calc R . .
H80B H 1.1312 -0.0122 0.4473 0.091 Uiso 1 1 calc R . .
H80C H 1.0823 -0.0752 0.4031 0.091 Uiso 1 1 calc R . .
C81 C 0.9809(4) 0.0581(3) 0.4186(2) 0.0382(15) Uani 1 1 d . . .
C82 C 1.0647(4) 0.1141(3) 0.4106(2) 0.0406(16) Uani 1 1 d . . .
H82 H 1.1281 0.1008 0.4161 0.049 Uiso 1 1 calc R . .
C83 C 1.0685(5) 0.1868(3) 0.3958(2) 0.0422(16) Uani 1 1 d . . .
C84 C 1.2630(5) 0.2317(3) 0.3946(3) 0.067(2) Uani 1 1 d . . .
H84A H 1.3026 0.2563 0.3648 0.101 Uiso 1 1 calc R . .
H84B H 1.2640 0.1792 0.3936 0.101 Uiso 1 1 calc R . .
H84C H 1.2921 0.2534 0.4300 0.101 Uiso 1 1 calc R . .
C85 C 1.1564(4) 0.2415(3) 0.3878(2) 0.0450(16) Uani 1 1 d . . .
C86 C 1.1228(5) 0.3042(3) 0.3734(2) 0.0466(17) Uani 1 1 d . . .
H86 H 1.1639 0.3504 0.3651 0.056 Uiso 1 1 calc R . .
C87 C 1.0175(4) 0.2876(3) 0.3733(2) 0.0362(15) Uani 1 1 d . . .
C88 C 0.9478(5) 0.3355(3) 0.3601(3) 0.0583(19) Uani 1 1 d . . .
H88A H 0.8795 0.3110 0.3691 0.087 Uiso 1 1 calc R . .
H88B H 0.9494 0.3461 0.3207 0.087 Uiso 1 1 calc R . .
H88C H 0.9678 0.3817 0.3814 0.087 Uiso 1 1 calc R . .
N1 N -0.1177(3) -0.6498(2) 0.16067(18) 0.0414(13) Uani 1 1 d . . .
N2 N -0.0008(3) -0.5096(3) 0.12481(18) 0.0440(13) Uani 1 1 d . . .
N9 N 0.5419(4) -0.1093(3) -0.04924(19) 0.0559(15) Uani 1 1 d . . .
N3 N 0.7447(4) 0.1405(2) 0.3318(2) 0.0439(13) Uani 1 1 d . . .
N4 N 0.7557(3) 0.2040(2) 0.44306(18) 0.0385(12) Uani 1 1 d . . .
N5 N -0.1985(4) -0.5026(3) 0.20534(19) 0.0478(14) Uani 1 1 d . . .
N6 N -0.0069(4) -0.5182(2) 0.25706(18) 0.0439(13) Uani 1 1 d . . .
N10 N 0.6697(4) -0.4930(2) 0.46638(19) 0.0421(13) Uani 1 1 d . . .
N7 N 0.8828(3) 0.0683(2) 0.41499(18) 0.0366(12) Uani 1 1 d . . .
N8 N 0.9827(3) 0.2173(2) 0.38729(17) 0.0340(12) Uani 1 1 d . . .
Co1 Co -0.08389(6) -0.54627(4) 0.18673(3) 0.0438(3) Uani 1 1 d . . .
Co2 Co 0.84384(6) 0.16105(4) 0.39477(3) 0.0372(3) Uani 1 1 d . . .
C89 C 0.5191(6) 0.3749(4) 0.2575(2) 0.108(3) Uani 1 1 d D . .
H89 H 0.5793 0.4154 0.2531 0.129 Uiso 1 1 calc R . .
Cl1 Cl 0.54956(19) 0.32459(14) 0.31196(9) 0.1115(8) Uani 1 1 d D . .
Cl2 Cl 0.5024(2) 0.32601(18) 0.19621(10) 0.1494(12) Uani 1 1 d D . .
Cl3 Cl 0.4226(3) 0.4176(3) 0.27106(12) 0.2114(19) Uani 1 1 d D . .
C90A C 0.1454(6) 0.1933(5) 0.2477(5) 0.080(5) Uiso 0.50 1 d PD A 1
H90A H 0.1210 0.2094 0.2832 0.096 Uiso 0.50 1 calc PR A 1
Cl4A Cl 0.1452(5) 0.1023(4) 0.2547(3) 0.173(3) Uiso 0.50 1 d PD A 1
Cl5A Cl 0.2638(4) 0.2449(3) 0.2425(2) 0.145(2) Uiso 0.50 1 d PD A 1
Cl6A Cl 0.0629(5) 0.2121(4) 0.1980(3) 0.153(2) Uiso 0.50 1 d PD A 1
C90B C 0.0937(13) 0.2219(6) 0.1770(4) 0.136(10) Uiso 0.50 1 d PD B 2
H90B H 0.0306 0.2397 0.1679 0.163 Uiso 0.50 1 calc PR B 2
Cl6B Cl 0.1831(5) 0.2790(4) 0.1424(3) 0.172(3) Uiso 0.50 1 d PD B 2
Cl4B Cl 0.0665(5) 0.1321(4) 0.1553(3) 0.176(3) Uiso 0.50 1 d PD B 2
Cl5B Cl 0.1080(6) 0.2317(4) 0.2467(3) 0.176(3) Uiso 0.50 1 d PD 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
C1 C2 1.493(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.333(7) . ?
C2 C3 1.422(8) . ?
C3 C4 1.349(8) . ?
C3 H3 0.9500 . ?
C4 C6 1.438(8) . ?
C4 C5 1.500(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.386(8) . ?
C6 N1 1.408(7) . ?
C7 C8 1.373(7) . ?
C7 H7 0.9500 . ?
C8 N2 1.399(7) . ?
C8 C9 1.408(7) . ?
C9 C11 1.376(8) . ?
C9 C10 1.499(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.421(8) . ?
C11 C14 1.436(9) . ?
C12 N2 1.350(7) . ?
C12 C13 1.499(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.193(8) . ?
C15 C16 1.431(8) . ?
C16 C17 1.390(8) . ?
C16 C21 1.391(7) . ?
C17 C18 1.359(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(7) . ?
C18 H18 0.9500 . ?
C19 N9 1.397(7) . ?
C19 C20 1.406(8) . ?
C20 C21 1.389(7) . ?
C20 C22 1.448(7) . ?
C21 H21 0.9500 . ?
C22 C27 1.382(8) . ?
C22 C23 1.406(8) . ?
C23 N9 1.377(7) . ?
C23 C24 1.380(8) . ?
C24 C25 1.383(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.412(8) . ?
C26 C30 1.458(10) . ?
C27 H27 0.9500 . ?
C28 N9 1.439(7) . ?
C28 C29 1.477(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.187(9) . ?
C31 C34 1.413(9) . ?
C32 C33 1.508(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N3 1.311(7) . ?
C33 C34 1.443(8) . ?
C34 C35 1.369(9) . ?
C35 C37 1.440(8) . ?
C35 C36 1.488(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.364(8) . ?
C37 N3 1.391(7) . ?
C38 C39 1.404(8) . ?
C38 H38 0.9500 . ?
C39 C41 1.393(8) . ?
C39 N4 1.407(7) . ?
C40 C41 1.494(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.379(8) . ?
C42 C43 1.405(8) . ?
C42 H42 0.9500 . ?
C43 N4 1.345(7) . ?
C43 C44 1.482(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.494(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N5 1.331(7) . ?
C46 C47 1.388(8) . ?
C47 C48 1.348(9) . ?
C47 H47 0.9500 . ?
C48 C50 1.406(9) . ?
C48 C49 1.533(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.372(9) . ?
C50 N5 1.396(7) . ?
C51 C52 1.377(9) . ?
C51 H51 0.9500 . ?
C52 C54 1.414(8) . ?
C52 N6 1.432(7) . ?
C53 C54 1.476(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.426(9) . ?
C55 C56 1.419(8) . ?
C55 C58 1.421(9) . ?
C56 N6 1.342(7) . ?
C56 C57 1.458(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.197(9) . ?
C59 C60 1.423(9) . ?
C60 C65 1.404(7) . ?
C60 C61 1.418(9) . ?
C61 C62 1.369(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.405(7) . ?
C62 H62 0.9500 . ?
C63 N10 1.382(7) . ?
C63 C64 1.387(7) . ?
C64 C65 1.376(7) . ?
C64 C66 1.448(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(7) . ?
C66 C71 1.414(7) . ?
C67 C68 1.365(7) . ?
C67 N10 1.385(6) . ?
C68 C69 1.356(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.416(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.369(7) . ?
C70 C74 1.469(8) . ?
C71 H71 0.9500 . ?
C72 N10 1.446(7) . ?
C72 C73 1.485(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.189(7) . ?
C75 C78 1.402(8) . ?
C76 C77 1.494(8) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 N7 1.334(6) . ?
C77 C78 1.410(8) . ?
C78 C79 1.400(8) . ?
C79 C81 1.409(7) . ?
C79 C80 1.503(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 N7 1.386(7) . ?
C81 C82 1.395(7) . ?
C82 C83 1.394(8) . ?
C82 H82 0.9500 . ?
C83 N8 1.409(7) . ?
C83 C85 1.419(7) . ?
C84 C85 1.502(8) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.382(8) . ?
C86 C87 1.400(7) . ?
C86 H86 0.9500 . ?
C87 N8 1.345(6) . ?
C87 C88 1.461(8) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
N1 Co1 1.973(4) . ?
N2 Co1 1.961(4) . ?
N3 Co2 1.983(5) . ?
N4 Co2 1.983(5) . ?
N5 Co1 1.965(5) . ?
N6 Co1 1.980(5) . ?
N7 Co2 1.968(5) . ?
N8 Co2 1.974(4) . ?
C89 Cl3 1.708(6) . ?
C89 Cl2 1.719(6) . ?
C89 Cl1 1.720(6) . ?
C89 H89 1.0000 . ?
C90A Cl4A 1.701(7) . ?
C90A Cl5A 1.703(7) . ?
C90A Cl6A 1.708(7) . ?
C90A H90A 1.0000 . ?
C90B Cl6B 1.695(7) . ?
C90B Cl4B 1.704(7) . ?
C90B Cl5B 1.705(7) . ?
C90B H90B 1.0000 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 111.1(5) . . ?
N1 C2 C1 121.3(6) . . ?
C3 C2 C1 127.6(6) . . ?
C4 C3 C2 107.6(5) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
C3 C4 C6 106.6(6) . . ?
C3 C4 C5 128.1(6) . . ?
C6 C4 C5 125.3(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 124.0(5) . . ?
C7 C6 C4 127.4(6) . . ?
N1 C6 C4 108.6(5) . . ?
C8 C7 C6 129.9(6) . . ?
C8 C7 H7 115.1 . . ?
C6 C7 H7 115.1 . . ?
C7 C8 N2 123.2(5) . . ?
C7 C8 C9 127.1(6) . . ?
N2 C8 C9 109.6(5) . . ?
C11 C9 C8 107.1(5) . . ?
C11 C9 C10 125.6(5) . . ?
C8 C9 C10 127.3(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 106.6(5) . . ?
C9 C11 C14 126.5(6) . . ?
C12 C11 C14 126.9(6) . . ?
N2 C12 C11 110.8(5) . . ?
N2 C12 C13 120.9(6) . . ?
C11 C12 C13 128.3(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C11 176.6(8) . . ?
C14 C15 C16 177.9(8) . . ?
C17 C16 C21 120.2(5) . . ?
C17 C16 C15 119.8(5) . . ?
C21 C16 C15 119.9(6) . . ?
C18 C17 C16 122.5(5) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 117.6(6) . . ?
C17 C18 H18 121.2 . . ?
C19 C18 H18 121.2 . . ?
N9 C19 C18 129.2(5) . . ?
N9 C19 C20 109.7(5) . . ?
C18 C19 C20 121.1(5) . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 C22 134.1(6) . . ?
C19 C20 C22 106.1(5) . . ?
C20 C21 C16 118.8(6) . . ?
C20 C21 H21 120.6 . . ?
C16 C21 H21 120.6 . . ?
C27 C22 C23 120.2(5) . . ?
C27 C22 C20 133.1(6) . . ?
C23 C22 C20 106.5(5) . . ?
N9 C23 C24 128.7(6) . . ?
N9 C23 C22 110.0(5) . . ?
C24 C23 C22 121.3(6) . . ?
C23 C24 C25 118.3(6) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C24 C25 C26 121.8(6) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 119.6(6) . . ?
C25 C26 C30 120.8(6) . . ?
C27 C26 C30 119.5(6) . . ?
C22 C27 C26 118.8(6) . . ?
C22 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
N9 C28 C29 113.7(7) . . ?
N9 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
N9 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C26 179.3(8) . . ?
C30 C31 C34 179.3(8) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C34 110.7(6) . . ?
N3 C33 C32 122.9(6) . . ?
C34 C33 C32 126.4(6) . . ?
C35 C34 C31 128.4(6) . . ?
C35 C34 C33 106.6(6) . . ?
C31 C34 C33 125.0(7) . . ?
C34 C35 C37 106.2(6) . . ?
C34 C35 C36 125.3(6) . . ?
C37 C35 C36 128.5(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 125.0(5) . . ?
C38 C37 C35 126.4(6) . . ?
N3 C37 C35 108.6(6) . . ?
C37 C38 C39 129.7(6) . . ?
C37 C38 H38 115.1 . . ?
C39 C38 H38 115.1 . . ?
C41 C39 C38 128.0(6) . . ?
C41 C39 N4 109.4(5) . . ?
C38 C39 N4 122.6(6) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C39 106.7(6) . . ?
C42 C41 C40 127.0(6) . . ?
C39 C41 C40 126.3(6) . . ?
C41 C42 C43 107.5(5) . . ?
C41 C42 H42 126.3 . . ?
C43 C42 H42 126.3 . . ?
N4 C43 C42 110.2(5) . . ?
N4 C43 C44 120.8(5) . . ?
C42 C43 C44 128.9(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 C47 111.5(5) . . ?
N5 C46 C45 121.9(6) . . ?
C47 C46 C45 126.5(7) . . ?
C48 C47 C46 107.7(7) . . ?
C48 C47 H47 126.2 . . ?
C46 C47 H47 126.1 . . ?
C47 C48 C50 106.3(6) . . ?
C47 C48 C49 127.5(7) . . ?
C50 C48 C49 126.2(7) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 N5 122.6(6) . . ?
C51 C50 C48 128.1(6) . . ?
N5 C50 C48 109.4(6) . . ?
C50 C51 C52 131.7(6) . . ?
C50 C51 H51 114.1 . . ?
C52 C51 H51 114.1 . . ?
C51 C52 C54 128.0(7) . . ?
C51 C52 N6 122.4(6) . . ?
C54 C52 N6 109.6(6) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 C55 104.9(5) . . ?
C52 C54 C53 130.9(7) . . ?
C55 C54 C53 124.1(6) . . ?
C56 C55 C58 123.0(7) . . ?
C56 C55 C54 108.3(6) . . ?
C58 C55 C54 128.6(6) . . ?
N6 C56 C55 109.9(6) . . ?
N6 C56 C57 120.8(5) . . ?
C55 C56 C57 129.2(7) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C55 179.0(8) . . ?
C58 C59 C60 176.0(7) . . ?
C65 C60 C61 117.7(6) . . ?
C65 C60 C59 123.4(6) . . ?
C61 C60 C59 118.9(5) . . ?
C62 C61 C60 122.5(6) . . ?
C62 C61 H61 118.7 . . ?
C60 C61 H61 118.7 . . ?
C61 C62 C63 117.7(6) . . ?
C61 C62 H62 121.2 . . ?
C63 C62 H62 121.2 . . ?
N10 C63 C64 110.5(5) . . ?
N10 C63 C62 128.0(6) . . ?
C64 C63 C62 121.4(6) . . ?
C65 C64 C63 120.1(5) . . ?
C65 C64 C66 134.8(5) . . ?
C63 C64 C66 105.1(5) . . ?
C64 C65 C60 120.6(6) . . ?
C64 C65 H65 119.7 . . ?
C60 C65 H65 119.7 . . ?
C67 C66 C71 119.8(5) . . ?
C67 C66 C64 107.8(5) . . ?
C71 C66 C64 132.4(6) . . ?
C68 C67 C66 121.1(5) . . ?
C68 C67 N10 130.1(6) . . ?
C66 C67 N10 108.7(5) . . ?
C69 C68 C67 120.0(6) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 120.1(6) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C71 C70 C69 120.7(5) . . ?
C71 C70 C74 120.2(6) . . ?
C69 C70 C74 119.2(5) . . ?
C70 C71 C66 118.2(6) . . ?
C70 C71 H71 120.9 . . ?
C66 C71 H71 120.9 . . ?
N10 C72 C73 113.0(5) . . ?
N10 C72 H72A 109.0 . . ?
C73 C72 H72A 109.0 . . ?
N10 C72 H72B 109.0 . . ?
C73 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C70 177.6(7) . . ?
C74 C75 C78 178.1(7) . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N7 C77 C78 111.6(5) . . ?
N7 C77 C76 122.2(6) . . ?
C78 C77 C76 126.2(5) . . ?
C79 C78 C75 127.6(6) . . ?
C79 C78 C77 106.0(5) . . ?
C75 C78 C77 126.4(6) . . ?
C78 C79 C81 106.1(5) . . ?
C78 C79 C80 126.6(6) . . ?
C81 C79 C80 127.3(5) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N7 C81 C82 123.4(5) . . ?
N7 C81 C79 109.9(5) . . ?
C82 C81 C79 126.7(6) . . ?
C83 C82 C81 129.1(6) . . ?
C83 C82 H82 115.4 . . ?
C81 C82 H82 115.4 . . ?
C82 C83 N8 123.9(5) . . ?
C82 C83 C85 126.7(6) . . ?
N8 C83 C85 109.5(5) . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C83 105.8(5) . . ?
C86 C85 C84 128.1(5) . . ?
C83 C85 C84 126.1(6) . . ?
C85 C86 C87 107.8(5) . . ?
C85 C86 H86 126.1 . . ?
C87 C86 H86 126.1 . . ?
N8 C87 C86 111.2(5) . . ?
N8 C87 C88 120.5(5) . . ?
C86 C87 C88 128.3(5) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C2 N1 C6 106.1(5) . . ?
C2 N1 Co1 131.2(4) . . ?
C6 N1 Co1 122.7(4) . . ?
C12 N2 C8 105.9(5) . . ?
C12 N2 Co1 129.5(4) . . ?
C8 N2 Co1 124.3(4) . . ?
C23 N9 C19 107.7(5) . . ?
C23 N9 C28 126.5(5) . . ?
C19 N9 C28 125.8(5) . . ?
C33 N3 C37 107.8(5) . . ?
C33 N3 Co2 128.4(5) . . ?
C37 N3 Co2 123.1(4) . . ?
C43 N4 C39 106.2(5) . . ?
C43 N4 Co2 129.6(4) . . ?
C39 N4 Co2 123.8(4) . . ?
C46 N5 C50 105.1(5) . . ?
C46 N5 Co1 130.2(4) . . ?
C50 N5 Co1 124.7(4) . . ?
C56 N6 C52 107.3(5) . . ?
C56 N6 Co1 129.5(4) . . ?
C52 N6 Co1 122.9(4) . . ?
C63 N10 C67 107.7(5) . . ?
C63 N10 C72 125.9(5) . . ?
C67 N10 C72 126.0(5) . . ?
C77 N7 C81 106.4(5) . . ?
C77 N7 Co2 128.7(4) . . ?
C81 N7 Co2 124.8(3) . . ?
C87 N8 C83 105.7(4) . . ?
C87 N8 Co2 130.9(4) . . ?
C83 N8 Co2 123.3(4) . . ?
N2 Co1 N5 120.5(2) . . ?
N2 Co1 N1 95.73(19) . . ?
N5 Co1 N1 115.82(19) . . ?
N2 Co1 N6 110.11(19) . . ?
N5 Co1 N6 95.6(2) . . ?
N1 Co1 N6 120.83(19) . . ?
N7 Co2 N8 95.48(18) . . ?
N7 Co2 N3 108.37(18) . . ?
N8 Co2 N3 122.50(19) . . ?
N7 Co2 N4 119.60(18) . . ?
N8 Co2 N4 117.35(18) . . ?
N3 Co2 N4 95.1(2) . . ?
Cl3 C89 Cl2 113.6(4) . . ?
Cl3 C89 Cl1 112.4(4) . . ?
Cl2 C89 Cl1 113.1(4) . . ?
Cl3 C89 H89 105.6 . . ?
Cl2 C89 H89 105.6 . . ?
Cl1 C89 H89 105.6 . . ?
Cl4A C90A Cl5A 112.2(6) . . ?
Cl4A C90A Cl6A 114.6(6) . . ?
Cl5A C90A Cl6A 112.8(6) . . ?
Cl4A C90A H90A 105.4 . . ?
Cl5A C90A H90A 105.4 . . ?
Cl6A C90A H90A 105.4 . . ?
Cl6B C90B Cl4B 116.1(7) . . ?
Cl6B C90B Cl5B 114.1(7) . . ?
Cl4B C90B Cl5B 112.8(7) . . ?
Cl6B C90B H90B 104.0 . . ?
Cl4B C90B H90B 104.0 . . ?
Cl5B C90B H90B 104.0 . . ?

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
N1 C2 C3 C4 0.0(8) . . . . ?
C1 C2 C3 C4 179.5(7) . . . . ?
C2 C3 C4 C6 1.0(8) . . . . ?
C2 C3 C4 C5 -177.8(7) . . . . ?
C3 C4 C6 C7 -178.7(7) . . . . ?
C5 C4 C6 C7 0.1(12) . . . . ?
C3 C4 C6 N1 -1.6(8) . . . . ?
C5 C4 C6 N1 177.3(7) . . . . ?
N1 C6 C7 C8 2.2(11) . . . . ?
C4 C6 C7 C8 179.0(7) . . . . ?
C6 C7 C8 N2 -3.4(11) . . . . ?
C6 C7 C8 C9 174.6(7) . . . . ?
C7 C8 C9 C11 -178.0(6) . . . . ?
N2 C8 C9 C11 0.3(7) . . . . ?
C7 C8 C9 C10 0.4(11) . . . . ?
N2 C8 C9 C10 178.7(6) . . . . ?
C8 C9 C11 C12 -0.7(7) . . . . ?
C10 C9 C11 C12 -179.2(6) . . . . ?
C8 C9 C11 C14 177.3(6) . . . . ?
C10 C9 C11 C14 -1.1(11) . . . . ?
C9 C11 C12 N2 0.9(8) . . . . ?
C14 C11 C12 N2 -177.1(6) . . . . ?
C9 C11 C12 C13 -178.9(7) . . . . ?
C14 C11 C12 C13 3.1(12) . . . . ?
C21 C16 C17 C18 0.7(11) . . . . ?
C15 C16 C17 C18 -178.3(7) . . . . ?
C16 C17 C18 C19 0.2(11) . . . . ?
C17 C18 C19 N9 -179.1(7) . . . . ?
C17 C18 C19 C20 -1.7(11) . . . . ?
N9 C19 C20 C21 -180.0(6) . . . . ?
C18 C19 C20 C21 2.1(11) . . . . ?
N9 C19 C20 C22 -1.2(8) . . . . ?
C18 C19 C20 C22 -179.1(6) . . . . ?
C19 C20 C21 C16 -1.2(10) . . . . ?
C22 C20 C21 C16 -179.6(7) . . . . ?
C17 C16 C21 C20 -0.2(11) . . . . ?
C15 C16 C21 C20 178.8(7) . . . . ?
C21 C20 C22 C27 -4.3(14) . . . . ?
C19 C20 C22 C27 177.2(8) . . . . ?
C21 C20 C22 C23 -179.5(8) . . . . ?
C19 C20 C22 C23 2.0(8) . . . . ?
C27 C22 C23 N9 -178.1(6) . . . . ?
C20 C22 C23 N9 -2.2(8) . . . . ?
C27 C22 C23 C24 1.7(11) . . . . ?
C20 C22 C23 C24 177.6(7) . . . . ?
N9 C23 C24 C25 -179.9(7) . . . . ?
C22 C23 C24 C25 0.4(11) . . . . ?
C23 C24 C25 C26 -1.2(12) . . . . ?
C24 C25 C26 C27 -0.1(12) . . . . ?
C24 C25 C26 C30 -175.9(8) . . . . ?
C23 C22 C27 C26 -3.0(11) . . . . ?
C20 C22 C27 C26 -177.6(7) . . . . ?
C25 C26 C27 C22 2.2(11) . . . . ?
C30 C26 C27 C22 178.0(7) . . . . ?
N3 C33 C34 C35 -0.2(7) . . . . ?
C32 C33 C34 C35 179.5(6) . . . . ?
N3 C33 C34 C31 -180.0(6) . . . . ?
C32 C33 C34 C31 -0.3(10) . . . . ?
C31 C34 C35 C37 179.0(6) . . . . ?
C33 C34 C35 C37 -0.8(6) . . . . ?
C31 C34 C35 C36 -1.9(11) . . . . ?
C33 C34 C35 C36 178.3(6) . . . . ?
C34 C35 C37 C38 -176.1(6) . . . . ?
C36 C35 C37 C38 4.9(10) . . . . ?
C34 C35 C37 N3 1.4(6) . . . . ?
C36 C35 C37 N3 -177.6(6) . . . . ?
N3 C37 C38 C39 0.4(10) . . . . ?
C35 C37 C38 C39 177.5(6) . . . . ?
C37 C38 C39 C41 -178.2(6) . . . . ?
C37 C38 C39 N4 0.2(9) . . . . ?
C38 C39 C41 C42 -179.8(6) . . . . ?
N4 C39 C41 C42 1.6(6) . . . . ?
C38 C39 C41 C40 -0.5(10) . . . . ?
N4 C39 C41 C40 -179.0(5) . . . . ?
C39 C41 C42 C43 -1.5(7) . . . . ?
C40 C41 C42 C43 179.2(6) . . . . ?
C41 C42 C43 N4 0.8(6) . . . . ?
C41 C42 C43 C44 -178.2(6) . . . . ?
N5 C46 C47 C48 -0.1(8) . . . . ?
C45 C46 C47 C48 179.0(7) . . . . ?
C46 C47 C48 C50 0.8(9) . . . . ?
C46 C47 C48 C49 -179.9(8) . . . . ?
C47 C48 C50 C51 178.4(7) . . . . ?
C49 C48 C50 C51 -1.0(14) . . . . ?
C47 C48 C50 N5 -1.2(9) . . . . ?
C49 C48 C50 N5 179.5(8) . . . . ?
N5 C50 C51 C52 2.0(12) . . . . ?
C48 C50 C51 C52 -177.5(7) . . . . ?
C50 C51 C52 C54 172.8(7) . . . . ?
C50 C51 C52 N6 -3.9(11) . . . . ?
C51 C52 C54 C55 -176.9(6) . . . . ?
N6 C52 C54 C55 0.1(6) . . . . ?
C51 C52 C54 C53 5.4(11) . . . . ?
N6 C52 C54 C53 -177.5(6) . . . . ?
C52 C54 C55 C56 0.2(6) . . . . ?
C53 C54 C55 C56 178.0(6) . . . . ?
C52 C54 C55 C58 178.7(6) . . . . ?
C53 C54 C55 C58 -3.4(10) . . . . ?
C58 C55 C56 N6 -179.1(5) . . . . ?
C54 C55 C56 N6 -0.4(7) . . . . ?
C58 C55 C56 C57 4.5(10) . . . . ?
C54 C55 C56 C57 -176.8(6) . . . . ?
C65 C60 C61 C62 -1.9(9) . . . . ?
C59 C60 C61 C62 178.1(6) . . . . ?
C60 C61 C62 C63 2.9(9) . . . . ?
C61 C62 C63 N10 178.3(6) . . . . ?
C61 C62 C63 C64 -2.0(9) . . . . ?
N10 C63 C64 C65 179.9(5) . . . . ?
C62 C63 C64 C65 0.1(8) . . . . ?
N10 C63 C64 C66 0.8(6) . . . . ?
C62 C63 C64 C66 -179.0(5) . . . . ?
C63 C64 C65 C60 1.0(8) . . . . ?
C66 C64 C65 C60 179.8(6) . . . . ?
C61 C60 C65 C64 -0.2(8) . . . . ?
C59 C60 C65 C64 179.9(5) . . . . ?
C65 C64 C66 C67 -178.9(6) . . . . ?
C63 C64 C66 C67 0.0(6) . . . . ?
C65 C64 C66 C71 -0.9(10) . . . . ?
C63 C64 C66 C71 178.0(5) . . . . ?
C71 C66 C67 C68 3.4(8) . . . . ?
C64 C66 C67 C68 -178.3(5) . . . . ?
C71 C66 C67 N10 -179.1(4) . . . . ?
C64 C66 C67 N10 -0.8(6) . . . . ?
C66 C67 C68 C69 -2.7(9) . . . . ?
N10 C67 C68 C69 -179.6(5) . . . . ?
C67 C68 C69 C70 0.5(9) . . . . ?
C68 C69 C70 C71 0.9(9) . . . . ?
C68 C69 C70 C74 -177.5(6) . . . . ?
C69 C70 C71 C66 -0.2(8) . . . . ?
C74 C70 C71 C66 178.2(5) . . . . ?
C67 C66 C71 C70 -1.9(8) . . . . ?
C64 C66 C71 C70 -179.7(6) . . . . ?
N7 C77 C78 C79 -0.2(7) . . . . ?
C76 C77 C78 C79 179.3(6) . . . . ?
N7 C77 C78 C75 -177.5(5) . . . . ?
C76 C77 C78 C75 1.9(10) . . . . ?
C75 C78 C79 C81 177.8(6) . . . . ?
C77 C78 C79 C81 0.5(6) . . . . ?
C75 C78 C79 C80 -2.8(10) . . . . ?
C77 C78 C79 C80 179.9(6) . . . . ?
C78 C79 C81 N7 -0.6(6) . . . . ?
C80 C79 C81 N7 180.0(6) . . . . ?
C78 C79 C81 C82 -179.6(5) . . . . ?
C80 C79 C81 C82 1.1(10) . . . . ?
N7 C81 C82 C83 -3.2(9) . . . . ?
C79 C81 C82 C83 175.6(6) . . . . ?
C81 C82 C83 N8 1.8(9) . . . . ?
C81 C82 C83 C85 -179.4(6) . . . . ?
C82 C83 C85 C86 179.9(6) . . . . ?
N8 C83 C85 C86 -1.2(6) . . . . ?
C82 C83 C85 C84 -1.0(10) . . . . ?
N8 C83 C85 C84 178.0(6) . . . . ?
C83 C85 C86 C87 0.5(7) . . . . ?
C84 C85 C86 C87 -178.7(6) . . . . ?
C85 C86 C87 N8 0.4(7) . . . . ?
C85 C86 C87 C88 -179.1(6) . . . . ?
C3 C2 N1 C6 -0.9(7) . . . . ?
C1 C2 N1 C6 179.5(6) . . . . ?
C3 C2 N1 Co1 -179.5(4) . . . . ?
C1 C2 N1 Co1 0.9(10) . . . . ?
C7 C6 N1 C2 178.8(6) . . . . ?
C4 C6 N1 C2 1.5(7) . . . . ?
C7 C6 N1 Co1 -2.5(9) . . . . ?
C4 C6 N1 Co1 -179.7(4) . . . . ?
C11 C12 N2 C8 -0.8(7) . . . . ?
C13 C12 N2 C8 179.1(6) . . . . ?
C11 C12 N2 Co1 172.7(4) . . . . ?
C13 C12 N2 Co1 -7.5(9) . . . . ?
C7 C8 N2 C12 178.6(6) . . . . ?
C9 C8 N2 C12 0.3(7) . . . . ?
C7 C8 N2 Co1 4.7(9) . . . . ?
C9 C8 N2 Co1 -173.6(4) . . . . ?
C24 C23 N9 C19 -178.3(8) . . . . ?
C22 C23 N9 C19 1.5(8) . . . . ?
C24 C23 N9 C28 2.9(12) . . . . ?
C22 C23 N9 C28 -177.3(7) . . . . ?
C18 C19 N9 C23 177.5(7) . . . . ?
C20 C19 N9 C23 -0.1(8) . . . . ?
C18 C19 N9 C28 -3.7(12) . . . . ?
C20 C19 N9 C28 178.6(7) . . . . ?
C29 C28 N9 C23 92.0(9) . . . . ?
C29 C28 N9 C19 -86.5(8) . . . . ?
C34 C33 N3 C37 1.1(6) . . . . ?
C32 C33 N3 C37 -178.6(5) . . . . ?
C34 C33 N3 Co2 171.4(4) . . . . ?
C32 C33 N3 Co2 -8.3(8) . . . . ?
C38 C37 N3 C33 176.0(5) . . . . ?
C35 C37 N3 C33 -1.6(6) . . . . ?
C38 C37 N3 Co2 5.1(8) . . . . ?
C35 C37 N3 Co2 -172.5(4) . . . . ?
C42 C43 N4 C39 0.2(6) . . . . ?
C44 C43 N4 C39 179.3(5) . . . . ?
C42 C43 N4 Co2 -172.9(4) . . . . ?
C44 C43 N4 Co2 6.2(7) . . . . ?
C41 C39 N4 C43 -1.1(6) . . . . ?
C38 C39 N4 C43 -179.8(5) . . . . ?
C41 C39 N4 Co2 172.5(4) . . . . ?
C38 C39 N4 Co2 -6.2(7) . . . . ?
C47 C46 N5 C50 -0.6(7) . . . . ?
C45 C46 N5 C50 -179.8(6) . . . . ?
C47 C46 N5 Co1 179.5(4) . . . . ?
C45 C46 N5 Co1 0.4(9) . . . . ?
C51 C50 N5 C46 -178.5(6) . . . . ?
C48 C50 N5 C46 1.1(7) . . . . ?
C51 C50 N5 Co1 1.4(9) . . . . ?
C48 C50 N5 Co1 -179.1(5) . . . . ?
C55 C56 N6 C52 0.5(6) . . . . ?
C57 C56 N6 C52 177.2(5) . . . . ?
C55 C56 N6 Co1 174.7(4) . . . . ?
C57 C56 N6 Co1 -8.6(8) . . . . ?
C51 C52 N6 C56 176.9(6) . . . . ?
C54 C52 N6 C56 -0.4(6) . . . . ?
C51 C52 N6 Co1 2.2(8) . . . . ?
C54 C52 N6 Co1 -175.0(4) . . . . ?
C64 C63 N10 C67 -1.3(6) . . . . ?
C62 C63 N10 C67 178.5(5) . . . . ?
C64 C63 N10 C72 -174.7(5) . . . . ?
C62 C63 N10 C72 5.0(9) . . . . ?
C68 C67 N10 C63 178.5(6) . . . . ?
C66 C67 N10 C63 1.2(6) . . . . ?
C68 C67 N10 C72 -8.1(9) . . . . ?
C66 C67 N10 C72 174.7(5) . . . . ?
C73 C72 N10 C63 86.5(7) . . . . ?
C73 C72 N10 C67 -85.8(7) . . . . ?
C78 C77 N7 C81 -0.2(6) . . . . ?
C76 C77 N7 C81 -179.7(6) . . . . ?
C78 C77 N7 Co2 176.0(4) . . . . ?
C76 C77 N7 Co2 -3.4(8) . . . . ?
C82 C81 N7 C77 179.5(5) . . . . ?
C79 C81 N7 C77 0.5(6) . . . . ?
C82 C81 N7 Co2 3.1(8) . . . . ?
C79 C81 N7 Co2 -175.9(4) . . . . ?
C86 C87 N8 C83 -1.1(6) . . . . ?
C88 C87 N8 C83 178.5(5) . . . . ?
C86 C87 N8 Co2 179.8(4) . . . . ?
C88 C87 N8 Co2 -0.5(8) . . . . ?
C82 C83 N8 C87 -179.6(5) . . . . ?
C85 C83 N8 C87 1.4(6) . . . . ?
C82 C83 N8 Co2 -0.4(8) . . . . ?
C85 C83 N8 Co2 -179.5(4) . . . . ?
C12 N2 Co1 N5 59.0(6) . . . . ?
C8 N2 Co1 N5 -128.6(5) . . . . ?
C12 N2 Co1 N1 -176.5(5) . . . . ?
C8 N2 Co1 N1 -4.1(5) . . . . ?
C12 N2 Co1 N6 -50.6(6) . . . . ?
C8 N2 Co1 N6 121.7(5) . . . . ?
C46 N5 Co1 N2 60.5(6) . . . . ?
C50 N5 Co1 N2 -119.3(5) . . . . ?
C46 N5 Co1 N1 -53.9(6) . . . . ?
C50 N5 Co1 N1 126.2(5) . . . . ?
C46 N5 Co1 N6 177.8(5) . . . . ?
C50 N5 Co1 N6 -2.0(5) . . . . ?
C2 N1 Co1 N2 -178.7(6) . . . . ?
C6 N1 Co1 N2 3.0(5) . . . . ?
C2 N1 Co1 N5 -50.7(6) . . . . ?
C6 N1 Co1 N5 130.9(4) . . . . ?
C2 N1 Co1 N6 63.8(6) . . . . ?
C6 N1 Co1 N6 -114.6(5) . . . . ?
C56 N6 Co1 N2 -47.7(5) . . . . ?
C52 N6 Co1 N2 125.7(4) . . . . ?
C56 N6 Co1 N5 -173.1(5) . . . . ?
C52 N6 Co1 N5 0.3(4) . . . . ?
C56 N6 Co1 N1 62.3(5) . . . . ?
C52 N6 Co1 N1 -124.3(4) . . . . ?
C77 N7 Co2 N8 -177.2(5) . . . . ?
C81 N7 Co2 N8 -1.6(5) . . . . ?
C77 N7 Co2 N3 -50.3(5) . . . . ?
C81 N7 Co2 N3 125.3(4) . . . . ?
C77 N7 Co2 N4 57.0(5) . . . . ?
C81 N7 Co2 N4 -127.4(4) . . . . ?
C87 N8 Co2 N7 179.2(5) . . . . ?
C83 N8 Co2 N7 0.4(4) . . . . ?
C87 N8 Co2 N3 63.4(5) . . . . ?
C83 N8 Co2 N3 -115.5(4) . . . . ?
C87 N8 Co2 N4 -53.3(5) . . . . ?
C83 N8 Co2 N4 127.8(4) . . . . ?
C33 N3 Co2 N7 -53.5(5) . . . . ?
C37 N3 Co2 N7 115.5(4) . . . . ?
C33 N3 Co2 N8 55.9(5) . . . . ?
C37 N3 Co2 N8 -135.2(4) . . . . ?
C33 N3 Co2 N4 -177.0(5) . . . . ?
C37 N3 Co2 N4 -8.0(4) . . . . ?
C43 N4 Co2 N7 66.1(5) . . . . ?
C39 N4 Co2 N7 -105.9(4) . . . . ?
C43 N4 Co2 N8 -48.6(5) . . . . ?
C39 N4 Co2 N8 139.4(4) . . . . ?
C43 N4 Co2 N3 -179.4(4) . . . . ?
C39 N4 Co2 N3 8.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        22.57
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.081

#===END

data_compound6a
_database_code_depnum_ccdc_archive 'CCDC 691484'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H136 Cl4 N12 Zn3'
_chemical_formula_weight         2036.28

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   19.6504(10)
_cell_length_b                   19.6504(10)
_cell_length_c                   60.258(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     20150.5(16)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5461
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      23.44

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6444
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3960
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3960
_reflns_number_gt                2890
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0748P)²+10.6353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3960
_refine_ls_number_parameters     235
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.06661(19) 0.8527(2) 0.06428(6) 0.0628(10) Uani 1 1 d . . .
H1A H 0.0999 0.8892 0.0758 0.094 Uiso 1 1 calc R . .
H1B H 0.0249 0.8047 0.0712 0.094 Uiso 1 1 calc R . .
H1C H 0.0431 0.8774 0.0554 0.094 Uiso 1 1 calc R . .
C2 C 0.11497(16) 0.83243(17) 0.04972(5) 0.0415(8) Uani 1 1 d . . .
C3 C 0.09633(17) 0.78971(18) 0.02915(5) 0.0457(8) Uani 1 1 d . A .
C4 C 0.16375(18) 0.78999(16) 0.02287(5) 0.0419(8) Uani 1 1 d . . .
C5 C 0.1824(2) 0.75705(19) 0.00267(5) 0.0570(9) Uani 1 1 d . . .
H5A H 0.2369 0.7684 0.0035 0.085 Uiso 0.50 1 calc PR . .
H5B H 0.1754 0.7812 -0.0107 0.085 Uiso 0.50 1 calc PR . .
H5C H 0.1469 0.7001 0.0021 0.085 Uiso 0.50 1 calc PR . .
H5D H 0.1359 0.7314 -0.0069 0.085 Uiso 0.50 1 calc PR . .
H5E H 0.1974 0.7186 0.0073 0.085 Uiso 0.50 1 calc PR . .
H5F H 0.2258 0.7998 -0.0055 0.085 Uiso 0.50 1 calc PR . .
C6 C 0.01721(19) 0.7514(2) 0.01693(5) 0.0623(10) Uani 1 1 d D . .
C7 C -0.0507(4) 0.7512(9) 0.03017(14) 0.097(4) Uani 0.579(14) 1 d PD A 1
H7A H -0.0569 0.7250 0.0445 0.145 Uiso 0.579(14) 1 calc PR A 1
H7B H -0.0997 0.7231 0.0217 0.145 Uiso 0.579(14) 1 calc PR A 1
H7C H -0.0385 0.8054 0.0327 0.145 Uiso 0.579(14) 1 calc PR A 1
C8 C 0.0190(6) 0.7933(7) -0.00426(14) 0.089(4) Uani 0.579(14) 1 d PD A 1
H8A H -0.0329 0.7660 -0.0113 0.133 Uiso 0.579(14) 1 calc PR A 1
H8B H 0.0582 0.7936 -0.0144 0.133 Uiso 0.579(14) 1 calc PR A 1
H8C H 0.0329 0.8475 -0.0009 0.133 Uiso 0.579(14) 1 calc PR A 1
C9 C -0.0137(6) 0.6635(4) 0.0135(3) 0.135(8) Uani 0.579(14) 1 d PD A 1
H9A H -0.0139 0.6393 0.0278 0.202 Uiso 0.579(14) 1 calc PR A 1
H9B H 0.0204 0.6564 0.0031 0.202 Uiso 0.579(14) 1 calc PR A 1
H9C H -0.0672 0.6386 0.0076 0.202 Uiso 0.579(14) 1 calc PR A 1
C10 C 0.22187(16) 0.83172(15) 0.03967(5) 0.0342(7) Uani 1 1 d . . .
C11 C 0.29875(17) 0.84822(16) 0.04022(5) 0.0395(7) Uani 1 1 d . . .
H11 H 0.3138 0.8275 0.0282 0.047 Uiso 1 1 calc R . .
C12 C 0.35802(16) 0.89051(16) 0.05565(5) 0.0368(7) Uani 1 1 d . . .
C13 C 0.4752(2) 0.8886(3) 0.03555(7) 0.0938(16) Uani 1 1 d . . .
H13A H 0.4933 0.9282 0.0238 0.141 Uiso 1 1 calc R . .
H13B H 0.4363 0.8374 0.0295 0.141 Uiso 1 1 calc R . .
H13C H 0.5200 0.8855 0.0415 0.141 Uiso 1 1 calc R . .
C14 C 0.43827(17) 0.91151(19) 0.05393(5) 0.0477(8) Uani 1 1 d . . .
C15 C 0.47646(16) 0.95926(17) 0.07191(5) 0.0402(7) Uani 1 1 d . . .
C16 C 0.41872(16) 0.96490(17) 0.08452(5) 0.0354(7) Uani 1 1 d . . .
C17 C 0.43101(18) 1.0102(2) 0.10535(6) 0.0556(10) Uani 1 1 d . . .
H17A H 0.3806 1.0033 0.1105 0.083 Uiso 0.50 1 calc PR . .
H17B H 0.4676 1.0660 0.1026 0.083 Uiso 0.50 1 calc PR . .
H17C H 0.4529 0.9910 0.1167 0.083 Uiso 0.50 1 calc PR . .
H17D H 0.4868 1.0369 0.1094 0.083 Uiso 0.50 1 calc PR . .
H17E H 0.3999 0.9742 0.1173 0.083 Uiso 0.50 1 calc PR . .
H17F H 0.4145 1.0492 0.1031 0.083 Uiso 0.50 1 calc PR . .
C18 C 0.55827(17) 0.99863(17) 0.07695(6) 0.0451(8) Uani 1 1 d . . .
C19 C 0.62721(17) 1.03249(18) 0.08093(6) 0.0475(8) Uani 1 1 d . . .
N1 N 0.18899(12) 0.85744(13) 0.05580(4) 0.0336(6) Uani 1 1 d . . .
N2 N 0.34820(12) 0.92361(12) 0.07493(4) 0.0312(5) Uani 1 1 d . . .
Zn1 Zn 0.24590(2) 0.91257(2) 0.0833 0.02962(18) Uani 1 2 d S . .
C7B C -0.0456(6) 0.6977(8) 0.03278(17) 0.082(5) Uani 0.421(14) 1 d PD A 2
H7B1 H -0.0966 0.6723 0.0252 0.123 Uiso 0.421(14) 1 calc PR A 2
H7B2 H -0.0474 0.7282 0.0454 0.123 Uiso 0.421(14) 1 calc PR A 2
H7B3 H -0.0340 0.6575 0.0381 0.123 Uiso 0.421(14) 1 calc PR A 2
C8B C 0.0092(9) 0.8219(7) 0.0102(4) 0.194(13) Uani 0.421(14) 1 d PD A 2
H8B1 H -0.0405 0.8036 0.0022 0.291 Uiso 0.421(14) 1 calc PR A 2
H8B2 H 0.0531 0.8565 0.0005 0.291 Uiso 0.421(14) 1 calc PR A 2
H8B3 H 0.0098 0.8510 0.0235 0.291 Uiso 0.421(14) 1 calc PR A 2
C9B C 0.0176(6) 0.7041(10) -0.00347(19) 0.135(10) Uani 0.421(14) 1 d PD A 2
H9B1 H -0.0337 0.6803 -0.0108 0.203 Uiso 0.421(14) 1 calc PR A 2
H9B2 H 0.0283 0.6626 0.0013 0.203 Uiso 0.421(14) 1 calc PR A 2
H9B3 H 0.0586 0.7392 -0.0139 0.203 Uiso 0.421(14) 1 calc PR A 2
Cl1 Cl 0.3333 0.6667 0.03173(15) 0.258(5) Uiso 0.624(8) 3 d SPD . .
Cl2 Cl 0.3333 0.6667 0.07663(17) 0.278(5) Uiso 0.624(8) 3 d SPD . .
C20 C 0.2866(13) 0.6664(17) 0.0576(3) 0.110(8) Uiso 0.208(3) 1 d PD . .
H20A H 0.2804 0.7133 0.0583 0.132 Uiso 0.208(3) 1 calc PR . .
H20B H 0.2337 0.6192 0.0583 0.132 Uiso 0.208(3) 1 calc PR . .


_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
C1 C2 1.486(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.333(3) . ?
C2 C3 1.438(4) . ?
C3 C4 1.375(4) . ?
C3 C6 1.535(4) . ?
C4 C10 1.437(4) . ?
C4 C5 1.507(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C5 H5F 0.9800 . ?
C6 C7B 1.499(7) . ?
C6 C8 1.510(6) . ?
C6 C8B 1.527(8) . ?
C6 C9 1.531(6) . ?
C6 C9B 1.544(7) . ?
C6 C7 1.554(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.378(4) . ?
C10 N1 1.394(4) . ?
C11 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C12 N2 1.391(4) . ?
C12 C14 1.420(4) . ?
C13 C14 1.510(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.383(4) . ?
C15 C16 1.415(4) . ?
C15 C18 1.425(4) . ?
C16 N2 1.337(3) . ?
C16 C17 1.487(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 C19 1.198(4) . ?
C19 C19 1.374(6) 17_654 ?
N1 Zn1 1.991(2) . ?
N2 Zn1 1.977(2) . ?
Zn1 N2 1.977(2) 18_454 ?
Zn1 N1 1.991(2) 18_454 ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
Cl1 C20 1.806(15) . ?
Cl1 C20 1.806(15) 3_565 ?
Cl1 C20 1.806(15) 2_665 ?
Cl2 C20 1.469(16) . ?
Cl2 C20 1.469(16) 3_565 ?
Cl2 C20 1.469(16) 2_665 ?
C20 H20A 0.9900 . ?
C20 H20B 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 111.4(3) . . ?
N1 C2 C1 117.7(3) . . ?
C3 C2 C1 130.9(3) . . ?
C4 C3 C2 105.7(3) . . ?
C4 C3 C6 127.4(3) . . ?
C2 C3 C6 126.9(3) . . ?
C3 C4 C10 107.3(3) . . ?
C3 C4 C5 131.3(3) . . ?
C10 C4 C5 121.3(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5D 109.5 . . ?
H5A C5 H5D 141.1 . . ?
H5B C5 H5D 56.3 . . ?
H5C C5 H5D 56.3 . . ?
C4 C5 H5E 109.5 . . ?
H5A C5 H5E 56.3 . . ?
H5B C5 H5E 141.1 . . ?
H5C C5 H5E 56.3 . . ?
H5D C5 H5E 109.5 . . ?
C4 C5 H5F 109.5 . . ?
H5A C5 H5F 56.3 . . ?
H5B C5 H5F 56.3 . . ?
H5C C5 H5F 141.1 . . ?
H5D C5 H5F 109.5 . . ?
H5E C5 H5F 109.5 . . ?
C7B C6 C8 135.2(7) . . ?
C7B C6 C8B 112.7(9) . . ?
C8 C6 C8B 42.6(8) . . ?
C7B C6 C9 64.5(7) . . ?
C8 C6 C9 112.9(7) . . ?
C8B C6 C9 145.7(7) . . ?
C7B C6 C3 108.4(5) . . ?
C8 C6 C3 113.3(5) . . ?
C8B C6 C3 102.8(6) . . ?
C9 C6 C3 110.5(4) . . ?
C7B C6 C9B 109.5(7) . . ?
C8 C6 C9B 69.5(7) . . ?
C8B C6 C9B 111.6(9) . . ?
C9 C6 C9B 48.2(7) . . ?
C3 C6 C9B 111.6(5) . . ?
C7B C6 C7 42.8(5) . . ?
C8 C6 C7 102.8(6) . . ?
C8B C6 C7 70.2(8) . . ?
C9 C6 C7 102.1(7) . . ?
C3 C6 C7 114.4(4) . . ?
C9B C6 C7 132.1(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N1 123.4(3) . . ?
C11 C10 C4 128.0(3) . . ?
N1 C10 C4 108.5(3) . . ?
C10 C11 C12 130.3(3) . . ?
C10 C11 H11 114.8 . . ?
C12 C11 H11 114.8 . . ?
N2 C12 C11 124.5(2) . . ?
N2 C12 C14 108.6(2) . . ?
C11 C12 C14 126.8(3) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C12 106.7(3) . . ?
C15 C14 C13 126.7(3) . . ?
C12 C14 C13 126.6(3) . . ?
C14 C15 C16 106.8(2) . . ?
C14 C15 C18 128.1(3) . . ?
C16 C15 C18 125.1(3) . . ?
N2 C16 C15 110.4(3) . . ?
N2 C16 C17 122.5(3) . . ?
C15 C16 C17 127.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17D 109.5 . . ?
H17A C17 H17D 141.1 . . ?
H17B C17 H17D 56.3 . . ?
H17C C17 H17D 56.3 . . ?
C16 C17 H17E 109.5 . . ?
H17A C17 H17E 56.3 . . ?
H17B C17 H17E 141.1 . . ?
H17C C17 H17E 56.3 . . ?
H17D C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17A C17 H17F 56.3 . . ?
H17B C17 H17F 56.3 . . ?
H17C C17 H17F 141.1 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C19 C18 C15 179.0(4) . . ?
C18 C19 C19 179.1(4) . 17_654 ?
C2 N1 C10 107.0(2) . . ?
C2 N1 Zn1 130.0(2) . . ?
C10 N1 Zn1 122.83(18) . . ?
C16 N2 C12 107.5(2) . . ?
C16 N2 Zn1 130.10(19) . . ?
C12 N2 Zn1 122.26(17) . . ?
N2 Zn1 N2 111.43(12) 18_454 . ?
N2 Zn1 N1 96.32(9) 18_454 18_454 ?
N2 Zn1 N1 120.86(9) . 18_454 ?
N2 Zn1 N1 120.86(9) 18_454 . ?
N2 Zn1 N1 96.31(9) . . ?
N1 Zn1 N1 112.87(13) 18_454 . ?
C6 C7B H7B1 109.5 . . ?
C6 C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6 C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C6 C8B H8B1 109.5 . . ?
C6 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C6 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C6 C9B H9B1 109.5 . . ?
C6 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C6 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C20 Cl1 C20 52.1(11) . 3_565 ?
C20 Cl1 C20 52.1(11) . 2_665 ?
C20 Cl1 C20 52.1(11) 3_565 2_665 ?
C20 Cl2 C20 65.3(12) . 3_565 ?
C20 Cl2 C20 65.3(12) . 2_665 ?
C20 Cl2 C20 65.3(12) 3_565 2_665 ?
Cl2 C20 Cl1 111.0(13) . . ?
Cl2 C20 H20A 109.4 . . ?
Cl1 C20 H20A 109.4 . . ?
Cl2 C20 H20B 109.4 . . ?
Cl1 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?

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
N1 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 179.0(3) . . . . ?
N1 C2 C3 C6 179.5(3) . . . . ?
C1 C2 C3 C6 -1.4(5) . . . . ?
C2 C3 C4 C10 0.6(3) . . . . ?
C6 C3 C4 C10 -178.9(3) . . . . ?
C2 C3 C4 C5 -178.2(3) . . . . ?
C6 C3 C4 C5 2.3(5) . . . . ?
C4 C3 C6 C7B 125.6(8) . . . . ?
C2 C3 C6 C7B -53.8(9) . . . . ?
C4 C3 C6 C8 -71.2(7) . . . . ?
C2 C3 C6 C8 109.4(7) . . . . ?
C4 C3 C6 C8B -114.8(10) . . . . ?
C2 C3 C6 C8B 65.7(10) . . . . ?
C4 C3 C6 C9 56.8(9) . . . . ?
C2 C3 C6 C9 -122.7(8) . . . . ?
C4 C3 C6 C9B 4.9(9) . . . . ?
C2 C3 C6 C9B -174.5(8) . . . . ?
C4 C3 C6 C7 171.4(7) . . . . ?
C2 C3 C6 C7 -8.1(8) . . . . ?
C3 C4 C10 C11 -178.5(3) . . . . ?
C5 C4 C10 C11 0.5(5) . . . . ?
C3 C4 C10 N1 -1.0(3) . . . . ?
C5 C4 C10 N1 178.0(2) . . . . ?
N1 C10 C11 C12 0.4(5) . . . . ?
C4 C10 C11 C12 177.6(3) . . . . ?
C10 C11 C12 N2 2.3(5) . . . . ?
C10 C11 C12 C14 -173.4(3) . . . . ?
N2 C12 C14 C15 -1.8(4) . . . . ?
C11 C12 C14 C15 174.4(3) . . . . ?
N2 C12 C14 C13 -179.7(4) . . . . ?
C11 C12 C14 C13 -3.5(6) . . . . ?
C12 C14 C15 C16 1.4(4) . . . . ?
C13 C14 C15 C16 179.3(4) . . . . ?
C12 C14 C15 C18 -176.4(3) . . . . ?
C13 C14 C15 C18 1.4(6) . . . . ?
C14 C15 C16 N2 -0.5(4) . . . . ?
C18 C15 C16 N2 177.4(3) . . . . ?
C14 C15 C16 C17 -179.7(3) . . . . ?
C18 C15 C16 C17 -1.7(5) . . . . ?
C14 C15 C18 C19 73(31) . . . . ?
C16 C15 C18 C19 -105(31) . . . . ?
C15 C18 C19 C19 98(56) . . . 17_654 ?
C3 C2 N1 C10 -0.5(3) . . . . ?
C1 C2 N1 C10 -179.8(3) . . . . ?
C3 C2 N1 Zn1 -175.34(19) . . . . ?
C1 C2 N1 Zn1 5.5(4) . . . . ?
C11 C10 N1 C2 178.6(3) . . . . ?
C4 C10 N1 C2 0.9(3) . . . . ?
C11 C10 N1 Zn1 -6.2(4) . . . . ?
C4 C10 N1 Zn1 176.18(17) . . . . ?
C15 C16 N2 C12 -0.6(3) . . . . ?
C17 C16 N2 C12 178.5(3) . . . . ?
C15 C16 N2 Zn1 -176.38(19) . . . . ?
C17 C16 N2 Zn1 2.8(4) . . . . ?
C11 C12 N2 C16 -174.8(3) . . . . ?
C14 C12 N2 C16 1.5(3) . . . . ?
C11 C12 N2 Zn1 1.4(4) . . . . ?
C14 C12 N2 Zn1 177.7(2) . . . . ?
C16 N2 Zn1 N2 43.5(2) . . . 18_454 ?
C12 N2 Zn1 N2 -131.7(2) . . . 18_454 ?
C16 N2 Zn1 N1 -68.4(3) . . . 18_454 ?
C12 N2 Zn1 N1 116.4(2) . . . 18_454 ?
C16 N2 Zn1 N1 170.2(2) . . . . ?
C12 N2 Zn1 N1 -5.0(2) . . . . ?
C2 N1 Zn1 N2 -59.0(3) . . . 18_454 ?
C10 N1 Zn1 N2 127.0(2) . . . 18_454 ?
C2 N1 Zn1 N2 -178.6(2) . . . . ?
C10 N1 Zn1 N2 7.3(2) . . . . ?
C2 N1 Zn1 N1 54.1(2) . . . 18_454 ?
C10 N1 Zn1 N1 -120.0(2) . . . 18_454 ?
C20 Cl2 C20 Cl1 36.4(3) 3_565 . . . ?
C20 Cl2 C20 Cl1 -36.4(3) 2_665 . . . ?
C20 Cl1 C20 Cl2 -33.81(17) 3_565 . . . ?
C20 Cl1 C20 Cl2 33.81(17) 2_665 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.056

#===END



