# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Wang Yaoyu'
_publ_contact_author_email       WYAOYU@NWU.EDU.CN

_publ_section_title              
;
Two coordination polymers displaying unusual threefold
1D?1D and threefold 2D?3D interpenetration topologies
;
loop_
_publ_author_name
'Wang Yaoyu.'
'Stuart Batten'
'Zhe Dong.'
'Jian-Qiang Liu.'
'Ping Liu.'
;
Qi-Zhen Shi
;

# Attachment '1.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 710098'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H60 Cu2 N4 O14'
_chemical_formula_sum            'C60 H60 Cu2 N4 O14'
_chemical_formula_weight         1188.20

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   14.957(4)
_cell_length_b                   25.307(6)
_cell_length_c                   14.785(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.579(5)
_cell_angle_gamma                90.00
_cell_volume                     5596(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10048
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      25.20

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7947
_exptl_absorpt_correction_T_max  0.8581
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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 APEX SMART II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28368
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.1364
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.20
_reflns_number_total             10048
_reflns_number_gt                4181
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2

_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)+(0.0800P)²+0.7350P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10048
_refine_ls_number_parameters     740
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1673
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_restrained_S_all      0.859
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.0000 0.5000 0.5000 0.0488(3) Uani 1 2 d S . .
Cu2 Cu 0.73504(4) 0.50750(3) 0.18911(4) 0.0520(2) Uani 1 1 d . . .
Cu1 Cu 1.5000 0.5000 0.5000 0.0518(3) Uani 1 2 d S . .
O11 O 0.1085(2) 0.45747(13) 0.5590(2) 0.0464(9) Uani 1 1 d . . .
O13 O 0.7402(3) 0.51098(15) 0.3317(2) 0.0483(9) Uani 1 1 d D . .
O14 O 0.7230(3) 0.50853(19) 0.0484(3) 0.0630(11) Uani 1 1 d D . .
O1 O 1.3784(2) 0.53613(14) 0.5435(2) 0.0521(10) Uani 1 1 d . . .
O5 O 0.8086(2) 0.57474(13) 0.1900(2) 0.0522(10) Uani 1 1 d . . .
O2 O 1.4684(2) 0.57333(13) 0.4460(2) 0.0560(10) Uani 1 1 d . . .
O12 O 0.0125(3) 0.42006(13) 0.4649(2) 0.0537(10) Uani 1 1 d . . .
C31 C 0.1352(4) 0.36716(19) 0.5180(3) 0.0400(13) Uani 1 1 d . . .
O8 O 0.6580(3) 0.41163(15) 0.0641(3) 0.0695(12) Uani 1 1 d . . .
O10 O 0.2946(3) 0.23330(14) 0.5219(3) 0.0614(11) Uani 1 1 d . . .
N4 N 0.0816(3) 0.52192(16) 0.3916(3) 0.0481(11) Uani 1 1 d . . .
O9 O 0.4085(3) 0.24654(15) 0.2625(3) 0.0675(12) Uani 1 1 d . . .
O7 O 0.6647(2) 0.44074(15) 0.2051(2) 0.0578(11) Uani 1 1 d . . .
N2 N 0.8550(3) 0.46201(17) 0.1850(3) 0.0499(12) Uani 1 1 d . . .
C19 C 0.5813(3) 0.3643(2) 0.1772(4) 0.0449(14) Uani 1 1 d . . .
N1 N 1.4313(3) 0.45994(17) 0.3978(3) 0.0537(12) Uani 1 1 d . . .
C17 C 0.8547(4) 0.5947(2) 0.1273(5) 0.0498(15) Uani 1 1 d . . .
O6 O 0.8541(3) 0.58028(15) 0.0467(3) 0.0643(11) Uani 1 1 d . . .
C45 C 0.9152(4) 0.4655(2) 0.1194(4) 0.0721(19) Uani 1 1 d . . .
H45 H 0.9038 0.4896 0.0731 0.087 Uiso 1 1 calc R . .
C56 C 0.1948(4) 0.5597(2) 0.2549(4) 0.0565(16) Uani 1 1 d . . .
N3 N 0.6134(3) 0.55205(18) 0.1887(3) 0.0526(12) Uani 1 1 d . . .
C2 C 1.3488(4) 0.6257(2) 0.4971(4) 0.0497(14) Uani 1 1 d . . .
C1 C 1.4004(4) 0.5757(2) 0.4954(4) 0.0500(15) Uani 1 1 d . . .
C27 C 0.2852(4) 0.1912(2) 0.4579(4) 0.0589(16) Uani 1 1 d . . .
H27A H 0.2246 0.1776 0.4606 0.071 Uiso 1 1 calc R . .
H27B H 0.3255 0.1628 0.4750 0.071 Uiso 1 1 calc R . .
C48 C 0.5934(4) 0.5892(2) 0.2474(4) 0.0556(16) Uani 1 1 d . . .
H48 H 0.6321 0.5943 0.2963 0.067 Uiso 1 1 calc R . .
C18 C 0.6393(4) 0.4092(2) 0.1458(4) 0.0498(15) Uani 1 1 d . . .
C28 C 0.2383(4) 0.2758(2) 0.5177(4) 0.0471(14) Uani 1 1 d . . .
O3 O 1.1989(3) 0.76298(17) 0.4964(3) 0.0787(13) Uani 1 1 d . . .
C14 C 0.9159(4) 0.6382(2) 0.1551(4) 0.0516(15) Uani 1 1 d . . .
C34 C 0.0826(4) 0.4170(2) 0.5141(4) 0.0438(14) Uani 1 1 d . . .
O4 O 1.0966(3) 0.75454(19) 0.2346(3) 0.0946(16) Uani 1 1 d . . .
C59 C 0.0504(4) 0.5387(2) 0.3124(4) 0.0601(16) Uani 1 1 d . . .
H59 H -0.0109 0.5370 0.3019 0.072 Uiso 1 1 calc R . .
C26 C 0.3045(4) 0.2076(2) 0.3622(4) 0.0638(17) Uani 1 1 d . . .
H26A H 0.2563 0.2298 0.3398 0.077 Uiso 1 1 calc R . .
H26B H 0.3073 0.1764 0.3242 0.077 Uiso 1 1 calc R . .
C29 C 0.1587(4) 0.2773(2) 0.4695(4) 0.0543(15) Uani 1 1 d . . .
H29 H 0.1397 0.2479 0.4370 0.065 Uiso 1 1 calc R . .
C23 C 0.4731(4) 0.2963(2) 0.1483(4) 0.0628(17) Uani 1 1 d . . .
H23 H 0.4379 0.2776 0.1071 0.075 Uiso 1 1 calc R . .
C15 C 0.9796(4) 0.6601(2) 0.0962(4) 0.0601(16) Uani 1 1 d . . .
H15 H 0.9830 0.6480 0.0368 0.072 Uiso 1 1 calc R . .
C30 C 0.1075(4) 0.3227(2) 0.4700(4) 0.0536(15) Uani 1 1 d . . .
H30 H 0.0538 0.3235 0.4378 0.064 Uiso 1 1 calc R . .
C22 C 0.4682(4) 0.2845(2) 0.2383(4) 0.0543(16) Uani 1 1 d . . .
C33 C 0.2638(4) 0.3188(2) 0.5701(4) 0.0529(15) Uani 1 1 d . . .
H33 H 0.3155 0.3170 0.6055 0.063 Uiso 1 1 calc R . .
C7 C 1.3841(4) 0.6713(2) 0.4607(4) 0.0593(16) Uani 1 1 d . . .
H7 H 1.4412 0.6704 0.4365 0.071 Uiso 1 1 calc R . .
C47 C 0.8749(4) 0.4273(2) 0.2482(4) 0.0634(17) Uani 1 1 d . . .
H47 H 0.8341 0.4227 0.2947 0.076 Uiso 1 1 calc R . .
C58 C 0.1709(4) 0.5218(2) 0.4004(4) 0.0619(16) Uani 1 1 d . . .
H58 H 0.1953 0.5085 0.4539 0.074 Uiso 1 1 calc R . .
C25 C 0.3919(4) 0.2374(2) 0.3567(4) 0.0628(17) Uani 1 1 d . . .
H25A H 0.3877 0.2707 0.3888 0.075 Uiso 1 1 calc R . .
H25B H 0.4400 0.2168 0.3834 0.075 Uiso 1 1 calc R . .
C52 C 0.4604(4) 0.6154(2) 0.1701(4) 0.0555(16) Uani 1 1 d . . .
C36 C 1.4416(4) 0.4665(2) 0.3104(4) 0.0593(16) Uani 1 1 d . . .
H36 H 1.4849 0.4901 0.2908 0.071 Uiso 1 1 calc R . .
C57 C 0.2284(4) 0.5397(2) 0.3363(4) 0.0621(17) Uani 1 1 d . . .
H57 H 0.2897 0.5387 0.3468 0.075 Uiso 1 1 calc R . .
C35 C 1.3720(4) 0.4234(3) 0.4238(4) 0.0662(18) Uani 1 1 d . . .
H35 H 1.3656 0.4168 0.4853 0.079 Uiso 1 1 calc R . .
C13 C 0.9122(4) 0.6588(2) 0.2409(4) 0.0721(19) Uani 1 1 d . . .
H13 H 0.8697 0.6459 0.2807 0.087 Uiso 1 1 calc R . .
C21 C 0.5242(4) 0.3118(2) 0.2998(4) 0.0630(17) Uani 1 1 d . . .
H21 H 0.5247 0.3031 0.3609 0.076 Uiso 1 1 calc R . .
C6 C 1.3367(4) 0.7183(2) 0.4593(4) 0.0652(17) Uani 1 1 d . . .
H6 H 1.3618 0.7487 0.4346 0.078 Uiso 1 1 calc R . .
C9 C 1.2011(4) 0.7915(2) 0.3408(5) 0.0739(19) Uani 1 1 d . . .
H9A H 1.2477 0.7675 0.3214 0.089 Uiso 1 1 calc R . .
H9B H 1.2039 0.8228 0.3032 0.089 Uiso 1 1 calc R . .
C32 C 0.2133(4) 0.3636(2) 0.5697(3) 0.0487(14) Uani 1 1 d . . .
H32 H 0.2313 0.3923 0.6046 0.058 Uiso 1 1 calc R . .
C3 C 1.2637(4) 0.6278(2) 0.5332(4) 0.0690(18) Uani 1 1 d . . .
H3 H 1.2387 0.5977 0.5584 0.083 Uiso 1 1 calc R . .
C37 C 1.3908(4) 0.4398(2) 0.2460(4) 0.0608(17) Uani 1 1 d . . .
H37 H 1.3991 0.4470 0.1849 0.073 Uiso 1 1 calc R . .
C50 C 0.4793(4) 0.5758(3) 0.1101(4) 0.0664(18) Uani 1 1 d . . .
H50 H 0.4404 0.5692 0.0620 0.080 Uiso 1 1 calc R . .
C39 C 1.3199(4) 0.3952(2) 0.3629(5) 0.0691(18) Uani 1 1 d . . .
H39 H 1.2786 0.3708 0.3840 0.083 Uiso 1 1 calc R . .
C49 C 0.5545(4) 0.5461(2) 0.1204(4) 0.0624(17) Uani 1 1 d . . .
H49 H 0.5659 0.5202 0.0774 0.075 Uiso 1 1 calc R . .
C54 C 0.2993(4) 0.6331(2) 0.2168(4) 0.0650(17) Uani 1 1 d . . .
H54A H 0.3188 0.6298 0.2793 0.078 Uiso 1 1 calc R . .
H54B H 0.2534 0.6602 0.2142 0.078 Uiso 1 1 calc R . .
C51 C 0.5193(4) 0.6210(2) 0.2413(4) 0.0614(17) Uani 1 1 d . . .
H51 H 0.5090 0.6464 0.2854 0.074 Uiso 1 1 calc R . .
C20 C 0.5778(4) 0.3514(2) 0.2678(4) 0.0571(16) Uani 1 1 d . . .
H20 H 0.6131 0.3702 0.3087 0.068 Uiso 1 1 calc R . .
C42 C 1.0982(5) 0.3701(3) 0.1760(5) 0.097(2) Uani 1 1 d . . .
H42A H 1.0922 0.3375 0.2098 0.116 Uiso 1 1 calc R . .
H42B H 1.1106 0.3611 0.1136 0.116 Uiso 1 1 calc R . .
C24 C 0.5293(4) 0.3355(2) 0.1173(4) 0.0536(15) Uani 1 1 d . . .
H24 H 0.5321 0.3426 0.0557 0.064 Uiso 1 1 calc R . .
C8 C 1.2175(5) 0.8064(2) 0.4364(5) 0.080(2) Uani 1 1 d . . .
H8A H 1.2794 0.8172 0.4441 0.096 Uiso 1 1 calc R . .
H8B H 1.1799 0.8363 0.4518 0.096 Uiso 1 1 calc R . .
C4 C 1.2158(4) 0.6746(3) 0.5319(4) 0.075(2) Uani 1 1 d . . .
H4 H 1.1587 0.6755 0.5563 0.090 Uiso 1 1 calc R . .
C38 C 1.3288(4) 0.4032(3) 0.2710(5) 0.0644(17) Uani 1 1 d . . .
C60 C 0.1039(4) 0.5587(2) 0.2445(4) 0.0640(17) Uani 1 1 d . . .
H60 H 0.0778 0.5715 0.1916 0.077 Uiso 1 1 calc R . .
C55 C 0.2591(4) 0.5812(2) 0.1863(4) 0.0660(18) Uani 1 1 d . . .
H55A H 0.2279 0.5864 0.1292 0.079 Uiso 1 1 calc R . .
H55B H 0.3065 0.5558 0.1768 0.079 Uiso 1 1 calc R . .
C16 C 1.0361(4) 0.6985(3) 0.1256(5) 0.0685(18) Uani 1 1 d . . .
H16 H 1.0774 0.7126 0.0856 0.082 Uiso 1 1 calc R . .
C5 C 1.2513(4) 0.7196(2) 0.4953(4) 0.0627(17) Uani 1 1 d . . .
C53 C 0.3786(4) 0.6508(3) 0.1597(4) 0.0735(19) Uani 1 1 d . . .
H53A H 0.3604 0.6513 0.0966 0.088 Uiso 1 1 calc R . .
H53B H 0.3949 0.6865 0.1768 0.088 Uiso 1 1 calc R . .
C46 C 0.9502(5) 0.3980(3) 0.2507(4) 0.080(2) Uani 1 1 d . . .
H46 H 0.9612 0.3755 0.2993 0.095 Uiso 1 1 calc R . .
C11 C 1.0340(4) 0.7171(3) 0.2118(5) 0.076(2) Uani 1 1 d . . .
C44 C 0.9918(4) 0.4369(3) 0.1144(5) 0.075(2) Uani 1 1 d . . .
H44 H 1.0304 0.4417 0.0662 0.090 Uiso 1 1 calc R . .
C10 C 1.1106(5) 0.7651(3) 0.3275(5) 0.093(2) Uani 1 1 d . . .
H10A H 1.1087 0.7324 0.3616 0.111 Uiso 1 1 calc R . .
H10B H 1.0638 0.7881 0.3496 0.111 Uiso 1 1 calc R . .
C43 C 1.0115(4) 0.4012(3) 0.1805(5) 0.0738(19) Uani 1 1 d . . .
C40 C 1.2660(4) 0.3765(3) 0.2085(4) 0.082(2) Uani 1 1 d . . .
H40A H 1.2630 0.3392 0.2238 0.099 Uiso 1 1 calc R . .
H40B H 1.2880 0.3794 0.1473 0.099 Uiso 1 1 calc R . .
C12 C 0.9700(5) 0.6983(3) 0.2701(5) 0.090(2) Uani 1 1 d . . .
H12 H 0.9657 0.7119 0.3283 0.109 Uiso 1 1 calc R . .
C41 C 1.1708(5) 0.4006(3) 0.2128(6) 0.109(3) Uani 1 1 d . . .
H41A H 1.1577 0.4079 0.2757 0.131 Uiso 1 1 calc R . .
H41B H 1.1718 0.4343 0.1815 0.131 Uiso 1 1 calc R . .
H13B H 0.779(2) 0.5225(15) 0.367(2) 0.039(16) Uiso 1 1 d D . .
H13C H 0.709(3) 0.4892(15) 0.359(2) 0.06(2) Uiso 1 1 d D . .
H14A H 0.7709(18) 0.5243(14) 0.040(4) 0.08(2) Uiso 1 1 d D . .
H14B H 0.733(3) 0.4763(5) 0.042(3) 0.044(18) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A O12 2.097(3) . ?
Cu1A O12 2.097(3) 3_566 ?
Cu1A N4 2.100(4) . ?
Cu1A N4 2.100(4) 3_566 ?
Cu1A O11 2.127(3) 3_566 ?
Cu1A O11 2.127(3) . ?
Cu1A C34 2.445(5) 3_566 ?
Cu2 O7 2.006(4) . ?
Cu2 O5 2.026(3) . ?
Cu2 O14 2.087(4) . ?
Cu2 O13 2.110(4) . ?
Cu2 N2 2.133(5) . ?
Cu2 N3 2.141(5) . ?
Cu1 O2 2.073(3) . ?
Cu1 O2 2.073(3) 3_866 ?
Cu1 N1 2.082(5) . ?
Cu1 N1 2.082(5) 3_866 ?
Cu1 O1 2.140(3) 3_866 ?
Cu1 O1 2.140(3) . ?
Cu1 C1 2.428(6) 3_866 ?
O11 C34 1.279(6) . ?
O13 H13B 0.83(3) . ?
O13 H13C 0.83(4) . ?
O14 H14A 0.83(3) . ?
O14 H14B 0.834(10) . ?
O1 C1 1.274(6) . ?
O5 C17 1.267(6) . ?
O2 C1 1.260(6) . ?
O12 C34 1.272(6) . ?
C31 C30 1.392(7) . ?
C31 C32 1.393(7) . ?
C31 C34 1.487(7) . ?
O8 C18 1.244(6) . ?
O10 C28 1.369(6) . ?
O10 C27 1.431(6) . ?
N4 C59 1.326(6) . ?
N4 C58 1.339(6) . ?
O9 C22 1.363(6) . ?
O9 C25 1.435(6) . ?
O7 C18 1.242(6) . ?
N2 C47 1.314(7) . ?
N2 C45 1.334(7) . ?
C19 C24 1.381(7) . ?
C19 C20 1.382(7) . ?
C19 C18 1.505(7) . ?
N1 C36 1.313(6) . ?
N1 C35 1.339(7) . ?
C17 O6 1.246(6) . ?
C17 C14 1.487(7) . ?
C45 C44 1.357(8) . ?
C45 H45 0.9300 . ?
C56 C60 1.367(7) . ?
C56 C57 1.393(7) . ?
C56 C55 1.507(7) . ?
N3 C48 1.316(6) . ?
N3 C49 1.342(7) . ?
C2 C7 1.379(7) . ?
C2 C3 1.386(7) . ?
C2 C1 1.483(7) . ?
C27 C26 1.505(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C48 C51 1.371(8) . ?
C48 H48 0.9300 . ?
C28 C29 1.381(7) . ?
C28 C33 1.386(7) . ?
O3 C5 1.349(6) . ?
O3 C8 1.442(7) . ?
C14 C13 1.373(7) . ?
C14 C15 1.411(7) . ?
O4 C11 1.372(7) . ?
O4 C10 1.413(7) . ?
C59 C60 1.385(7) . ?
C59 H59 0.9300 . ?
C26 C25 1.512(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C29 C30 1.380(7) . ?
C29 H29 0.9300 . ?
C23 C22 1.367(7) . ?
C23 C24 1.382(7) . ?
C23 H23 0.9300 . ?
C15 C16 1.357(8) . ?
C15 H15 0.9300 . ?
C30 H30 0.9300 . ?
C22 C21 1.410(7) . ?
C33 C32 1.362(7) . ?
C33 H33 0.9300 . ?
C7 C6 1.386(7) . ?
C7 H7 0.9300 . ?
C47 C46 1.350(8) . ?
C47 H47 0.9300 . ?
C58 C57 1.365(7) . ?
C58 H58 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C52 C50 1.368(8) . ?
C52 C51 1.374(8) . ?
C52 C53 1.523(8) . ?
C36 C37 1.388(7) . ?
C36 H36 0.9300 . ?
C57 H57 0.9300 . ?
C35 C39 1.383(8) . ?
C35 H35 0.9300 . ?
C13 C12 1.387(8) . ?
C13 H13 0.9300 . ?
C21 C20 1.370(7) . ?
C21 H21 0.9300 . ?
C6 C5 1.389(8) . ?
C6 H6 0.9300 . ?
C9 C8 1.482(8) . ?
C9 C10 1.519(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C32 H32 0.9300 . ?
C3 C4 1.384(8) . ?
C3 H3 0.9300 . ?
C37 C38 1.365(8) . ?
C37 H37 0.9300 . ?
C50 C49 1.360(8) . ?
C50 H50 0.9300 . ?
C39 C38 1.381(8) . ?
C39 H39 0.9300 . ?
C49 H49 0.9300 . ?
C54 C55 1.510(8) . ?
C54 C53 1.530(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C51 H51 0.9300 . ?
C20 H20 0.9300 . ?
C42 C41 1.435(8) . ?
C42 C43 1.519(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C24 H24 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 C5 1.371(8) . ?
C4 H4 0.9300 . ?
C38 C40 1.475(8) . ?
C60 H60 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C16 C11 1.359(8) . ?
C16 H16 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C46 C43 1.394(8) . ?
C46 H46 0.9300 . ?
C11 C12 1.379(8) . ?
C44 C43 1.362(8) . ?
C44 H44 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C40 C41 1.552(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C12 H12 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?

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
O12 Cu1A O12 180.00(19) . 3_566 ?
O12 Cu1A N4 90.69(15) . . ?
O12 Cu1A N4 89.31(15) 3_566 . ?
O12 Cu1A N4 89.31(15) . 3_566 ?
O12 Cu1A N4 90.69(15) 3_566 3_566 ?
N4 Cu1A N4 180.0(2) . 3_566 ?
O12 Cu1A O11 117.16(13) . 3_566 ?
O12 Cu1A O11 62.84(13) 3_566 3_566 ?
N4 Cu1A O11 90.01(15) . 3_566 ?
N4 Cu1A O11 89.99(15) 3_566 3_566 ?
O12 Cu1A O11 62.84(13) . . ?
O12 Cu1A O11 117.16(13) 3_566 . ?
N4 Cu1A O11 89.99(15) . . ?
N4 Cu1A O11 90.01(15) 3_566 . ?
O11 Cu1A O11 180.000(1) 3_566 . ?
O12 Cu1A C34 148.66(15) . 3_566 ?
O12 Cu1A C34 31.34(15) 3_566 3_566 ?
N4 Cu1A C34 90.29(16) . 3_566 ?
N4 Cu1A C34 89.71(17) 3_566 3_566 ?
O11 Cu1A C34 31.51(15) 3_566 3_566 ?
O11 Cu1A C34 148.49(15) . 3_566 ?
O7 Cu2 O5 172.81(15) . . ?
O7 Cu2 O14 95.03(17) . . ?
O5 Cu2 O14 92.14(17) . . ?
O7 Cu2 O13 86.07(15) . . ?
O5 Cu2 O13 86.80(15) . . ?
O14 Cu2 O13 175.78(16) . . ?
O7 Cu2 N2 89.49(16) . . ?
O5 Cu2 N2 89.81(16) . . ?
O14 Cu2 N2 92.45(17) . . ?
O13 Cu2 N2 91.63(17) . . ?
O7 Cu2 N3 89.82(16) . . ?
O5 Cu2 N3 91.11(16) . . ?
O14 Cu2 N3 85.74(18) . . ?
O13 Cu2 N3 90.19(17) . . ?
N2 Cu2 N3 178.00(19) . . ?
O2 Cu1 O2 180.00(19) . 3_866 ?
O2 Cu1 N1 92.71(16) . . ?
O2 Cu1 N1 87.29(16) 3_866 . ?
O2 Cu1 N1 87.29(16) . 3_866 ?
O2 Cu1 N1 92.71(16) 3_866 3_866 ?
N1 Cu1 N1 180.0(2) . 3_866 ?
O2 Cu1 O1 117.23(14) . 3_866 ?
O2 Cu1 O1 62.77(14) 3_866 3_866 ?
N1 Cu1 O1 89.35(15) . 3_866 ?
N1 Cu1 O1 90.65(15) 3_866 3_866 ?
O2 Cu1 O1 62.77(14) . . ?
O2 Cu1 O1 117.23(14) 3_866 . ?
N1 Cu1 O1 90.65(15) . . ?
N1 Cu1 O1 89.35(15) 3_866 . ?
O1 Cu1 O1 180.0 3_866 . ?
O2 Cu1 C1 148.73(15) . 3_866 ?
O2 Cu1 C1 31.27(15) 3_866 3_866 ?
N1 Cu1 C1 86.25(17) . 3_866 ?
N1 Cu1 C1 93.75(18) 3_866 3_866 ?
O1 Cu1 C1 31.59(15) 3_866 3_866 ?
O1 Cu1 C1 148.41(15) . 3_866 ?
C34 O11 Cu1A 88.1(3) . . ?
Cu2 O13 H13B 131(3) . . ?
Cu2 O13 H13C 116(3) . . ?
H13B O13 H13C 108.9(18) . . ?
Cu2 O14 H14A 95(4) . . ?
Cu2 O14 H14B 95(4) . . ?
H14A O14 H14B 107(4) . . ?
C1 O1 Cu1 86.8(3) . . ?
C17 O5 Cu2 129.1(4) . . ?
C1 O2 Cu1 90.1(3) . . ?
C34 O12 Cu1A 89.6(3) . . ?
C30 C31 C32 118.1(5) . . ?
C30 C31 C34 120.8(5) . . ?
C32 C31 C34 121.1(5) . . ?
C28 O10 C27 119.9(4) . . ?
C59 N4 C58 115.4(5) . . ?
C59 N4 Cu1A 123.8(4) . . ?
C58 N4 Cu1A 120.7(4) . . ?
C22 O9 C25 119.2(4) . . ?
C18 O7 Cu2 128.0(4) . . ?
C47 N2 C45 114.3(5) . . ?
C47 N2 Cu2 121.6(4) . . ?
C45 N2 Cu2 124.0(4) . . ?
C24 C19 C20 118.0(5) . . ?
C24 C19 C18 121.6(5) . . ?
C20 C19 C18 120.3(5) . . ?
C36 N1 C35 117.0(5) . . ?
C36 N1 Cu1 126.2(4) . . ?
C35 N1 Cu1 116.8(4) . . ?
O6 C17 O5 125.7(5) . . ?
O6 C17 C14 118.8(5) . . ?
O5 C17 C14 115.6(5) . . ?
N2 C45 C44 125.5(6) . . ?
N2 C45 H45 117.2 . . ?
C44 C45 H45 117.2 . . ?
C60 C56 C57 116.1(6) . . ?
C60 C56 C55 124.9(6) . . ?
C57 C56 C55 119.0(5) . . ?
C48 N3 C49 115.1(5) . . ?
C48 N3 Cu2 125.0(4) . . ?
C49 N3 Cu2 119.6(4) . . ?
C7 C2 C3 118.3(5) . . ?
C7 C2 C1 120.4(5) . . ?
C3 C2 C1 121.3(5) . . ?
O2 C1 O1 120.0(5) . . ?
O2 C1 C2 118.3(5) . . ?
O1 C1 C2 121.6(5) . . ?
O10 C27 C26 113.5(4) . . ?
O10 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
O10 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N3 C48 C51 124.3(6) . . ?
N3 C48 H48 117.8 . . ?
C51 C48 H48 117.8 . . ?
O7 C18 O8 125.7(5) . . ?
O7 C18 C19 116.2(5) . . ?
O8 C18 C19 118.2(5) . . ?
O10 C28 C29 124.9(5) . . ?
O10 C28 C33 115.1(5) . . ?
C29 C28 C33 119.9(5) . . ?
C5 O3 C8 119.8(5) . . ?
C13 C14 C15 117.2(5) . . ?
C13 C14 C17 120.4(5) . . ?
C15 C14 C17 122.4(5) . . ?
O12 C34 O11 119.4(5) . . ?
O12 C34 C31 120.4(5) . . ?
O11 C34 C31 120.1(5) . . ?
C11 O4 C10 117.7(5) . . ?
N4 C59 C60 123.8(5) . . ?
N4 C59 H59 118.1 . . ?
C60 C59 H59 118.1 . . ?
C27 C26 C25 111.2(5) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C22 C23 C24 121.2(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C29 C30 C31 120.9(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
O9 C22 C23 116.8(5) . . ?
O9 C22 C21 124.3(6) . . ?
C23 C22 C21 118.9(5) . . ?
C32 C33 C28 120.0(5) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C2 C7 C6 121.8(6) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
N2 C47 C46 124.7(6) . . ?
N2 C47 H47 117.6 . . ?
C46 C47 H47 117.6 . . ?
N4 C58 C57 124.4(5) . . ?
N4 C58 H58 117.8 . . ?
C57 C58 H58 117.8 . . ?
O9 C25 C26 106.9(5) . . ?
O9 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O9 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
C50 C52 C51 115.9(6) . . ?
C50 C52 C53 122.4(6) . . ?
C51 C52 C53 121.7(6) . . ?
N1 C36 C37 123.1(5) . . ?
N1 C36 H36 118.5 . . ?
C37 C36 H36 118.5 . . ?
C58 C57 C56 119.8(5) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
N1 C35 C39 122.7(6) . . ?
N1 C35 H35 118.7 . . ?
C39 C35 H35 118.7 . . ?
C14 C13 C12 122.0(6) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C20 C21 C22 118.8(6) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C7 C6 C5 119.1(6) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C9 C10 112.0(6) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C33 C32 C31 121.3(5) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C38 C37 C36 120.8(6) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C49 C50 C52 120.5(6) . . ?
C49 C50 H50 119.7 . . ?
C52 C50 H50 119.7 . . ?
C35 C39 C38 120.4(6) . . ?
C35 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
N3 C49 C50 123.9(6) . . ?
N3 C49 H49 118.1 . . ?
C50 C49 H49 118.1 . . ?
C55 C54 C53 113.5(5) . . ?
C55 C54 H54A 108.9 . . ?
C53 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
C53 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C48 C51 C52 120.2(6) . . ?
C48 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C21 C20 C19 122.4(5) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C41 C42 C43 110.3(6) . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C23 C24 C19 120.5(5) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
O3 C8 C9 111.1(5) . . ?
O3 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
O3 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C37 C38 C39 116.0(6) . . ?
C37 C38 C40 124.9(7) . . ?
C39 C38 C40 118.8(6) . . ?
C56 C60 C59 120.4(6) . . ?
C56 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C56 C55 C54 111.6(5) . . ?
C56 C55 H55A 109.3 . . ?
C54 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C54 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C15 C16 C11 121.9(6) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
O3 C5 C4 116.3(6) . . ?
O3 C5 C6 124.1(6) . . ?
C4 C5 C6 119.6(6) . . ?
C52 C53 C54 113.5(5) . . ?
C52 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
C52 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C47 C46 C43 120.2(6) . . ?
C47 C46 H46 119.9 . . ?
C43 C46 H46 119.9 . . ?
C16 C11 O4 116.6(6) . . ?
C16 C11 C12 119.3(6) . . ?
O4 C11 C12 124.1(7) . . ?
C45 C44 C43 119.4(6) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
O4 C10 C9 109.4(6) . . ?
O4 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
O4 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C44 C43 C46 115.8(6) . . ?
C44 C43 C42 119.4(6) . . ?
C46 C43 C42 124.8(7) . . ?
C38 C40 C41 111.9(5) . . ?
C38 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C38 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C11 C12 C13 119.3(6) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C42 C41 C40 117.6(6) . . ?
C42 C41 H41A 107.9 . . ?
C40 C41 H41A 107.9 . . ?
C42 C41 H41B 107.9 . . ?
C40 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.069

# Attachment '2.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 710100'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H42 Co2 N2 O12, 2(C H4 O)'
_chemical_formula_sum            'C49 H50 Co2 N2 O14'
_chemical_formula_weight         1008.77

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

_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.868(3)
_cell_length_b                   19.035(4)
_cell_length_c                   14.429(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.648(3)
_cell_angle_gamma                90.00
_cell_volume                     4806.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3072
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      18.71

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7842
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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 APEX SMART II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36368
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8940
_reflns_number_gt                4530
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2

_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)+(0.1119P)²+2.0266P] 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         8940
_refine_ls_number_parameters     606
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.2272
_refine_ls_wR_factor_gt          0.1745
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.44530(4) 0.05603(4) 0.49236(5) 0.0530(3) Uani 1 1 d . . .
Co2 Co 0.94243(4) 0.54545(4) 0.00465(6) 0.0568(3) Uani 1 1 d . . .
O1 O 0.5407(2) 0.1086(2) 0.5520(3) 0.0586(10) Uani 1 1 d . . .
O2 O 0.6270(2) 0.0222(2) 0.5577(3) 0.0587(10) Uani 1 1 d . . .
O3 O 0.8435(3) 0.2866(2) 0.6510(3) 0.0759(12) Uani 1 1 d . . .
O4 O 0.9908(3) 0.3443(3) 0.5278(4) 0.1082(18) Uani 1 1 d . . .
O5 O 0.9498(3) 0.5053(2) 0.1361(3) 0.0704(12) Uani 1 1 d . . .
O6 O 1.0448(3) 0.4309(2) 0.1286(3) 0.0748(12) Uani 1 1 d . . .
O7 O 0.4372(2) 0.1051(2) 0.3645(3) 0.0707(12) Uani 1 1 d . . .
O8 O 0.5204(2) 0.0179(2) 0.3810(3) 0.0666(11) Uani 1 1 d . . .
O9 O 0.5360(3) 0.1324(3) -0.0292(3) 0.0868(14) Uani 1 1 d . . .
O10 O 0.6866(3) 0.1855(2) -0.1546(3) 0.0751(12) Uani 1 1 d . . .
O11 O 0.8627(2) 0.4735(2) -0.0503(3) 0.0723(12) Uani 1 1 d . . .
O12 O 0.9583(2) 0.3995(2) -0.0503(3) 0.0761(12) Uani 1 1 d . . .
O13 O 0.7709(11) 0.5991(9) 0.3078(9) 0.367(11) Uani 1 1 d D . .
H13 H 0.8144 0.5892 0.3020 0.551 Uiso 1 1 d R . .
O14 O 0.7809(5) 0.4871(5) 0.5937(9) 0.303(8) Uani 1 1 d D . .
H14 H 0.7404 0.5081 0.5907 0.454 Uiso 1 1 d R . .
N1 N 0.6230(2) 0.8974(2) 0.4248(3) 0.0505(11) Uani 1 1 d . . .
N2 N 0.8751(3) 0.6305(3) 0.0189(3) 0.0592(13) Uani 1 1 d . . .
C1 C 0.8282(4) 0.6306(4) 0.0799(5) 0.0732(18) Uani 1 1 d . . .
H1 H 0.8285 0.5923 0.1200 0.088 Uiso 1 1 calc R . .
C2 C 0.7789(4) 0.6863(4) 0.0851(5) 0.082(2) Uani 1 1 d . . .
H2 H 0.7455 0.6839 0.1268 0.098 Uiso 1 1 calc R . .
C3 C 0.7791(4) 0.7449(4) 0.0291(4) 0.0657(16) Uani 1 1 d . . .
C4 C 0.8284(4) 0.7440(3) -0.0319(4) 0.0703(17) Uani 1 1 d . . .
H4 H 0.8303 0.7823 -0.0713 0.084 Uiso 1 1 calc R . .
C5 C 0.8747(3) 0.6878(3) -0.0357(4) 0.0637(16) Uani 1 1 d . . .
H5 H 0.9076 0.6891 -0.0780 0.076 Uiso 1 1 calc R . .
C6 C 0.7269(5) 0.8059(4) 0.0304(5) 0.102(3) Uani 1 1 d . . .
H6A H 0.6875 0.8037 -0.0267 0.122 Uiso 1 1 calc R . .
H6B H 0.7561 0.8484 0.0266 0.122 Uiso 1 1 calc R . .
C7 C 0.6879(4) 0.8136(4) 0.1127(5) 0.095(2) Uani 1 1 d . . .
H7A H 0.6592 0.7710 0.1179 0.115 Uiso 1 1 calc R . .
H7B H 0.6514 0.8519 0.0993 0.115 Uiso 1 1 calc R . .
C8 C 0.7399(4) 0.8275(4) 0.2069(4) 0.078(2) Uani 1 1 d . . .
H8A H 0.7769 0.8629 0.1981 0.094 Uiso 1 1 calc R . .
H8B H 0.7678 0.7847 0.2276 0.094 Uiso 1 1 calc R . .
C9 C 0.7003(3) 0.8518(3) 0.2844(4) 0.0611(16) Uani 1 1 d . . .
C10 C 0.7259(3) 0.9073(3) 0.3436(4) 0.0595(15) Uani 1 1 d . . .
H10 H 0.7703 0.9307 0.3375 0.071 Uiso 1 1 calc R . .
C11 C 0.6867(3) 0.9286(3) 0.4113(4) 0.0571(15) Uani 1 1 d . . .
H11 H 0.7055 0.9665 0.4496 0.069 Uiso 1 1 calc R . .
C12 C 0.5984(3) 0.8425(3) 0.3702(5) 0.0665(17) Uani 1 1 d . . .
H12 H 0.5551 0.8188 0.3798 0.080 Uiso 1 1 calc R . .
C13 C 0.6346(4) 0.8192(3) 0.2993(5) 0.0762(19) Uani 1 1 d . . .
H13A H 0.6145 0.7814 0.2616 0.091 Uiso 1 1 calc R . .
C14 C 0.6089(3) 0.0859(3) 0.5659(4) 0.0515(14) Uani 1 1 d . . .
C15 C 0.6711(3) 0.1377(3) 0.5927(4) 0.0513(14) Uani 1 1 d . . .
C16 C 0.7467(3) 0.1164(3) 0.6172(4) 0.0593(15) Uani 1 1 d . . .
H16 H 0.7580 0.0687 0.6195 0.071 Uiso 1 1 calc R . .
C17 C 0.8052(3) 0.1644(3) 0.6382(4) 0.0620(16) Uani 1 1 d . . .
H17 H 0.8555 0.1487 0.6552 0.074 Uiso 1 1 calc R . .
C18 C 0.7901(4) 0.2348(3) 0.6344(4) 0.0603(16) Uani 1 1 d . . .
C19 C 0.7141(4) 0.2583(3) 0.6089(4) 0.0639(16) Uani 1 1 d . . .
H19 H 0.7032 0.3061 0.6049 0.077 Uiso 1 1 calc R . .
C20 C 0.6556(3) 0.2094(3) 0.5898(4) 0.0592(15) Uani 1 1 d . . .
H20 H 0.6051 0.2247 0.5749 0.071 Uiso 1 1 calc R . .
C21 C 0.9213(4) 0.2664(4) 0.6731(5) 0.085(2) Uani 1 1 d . . .
H21A H 0.9338 0.2379 0.6226 0.102 Uiso 1 1 calc R . .
H21B H 0.9317 0.2393 0.7312 0.102 Uiso 1 1 calc R . .
C22 C 0.9683(5) 0.3334(4) 0.6848(5) 0.104(3) Uani 1 1 d . . .
H22A H 1.0221 0.3216 0.7032 0.124 Uiso 1 1 calc R . .
H22B H 0.9547 0.3617 0.7348 0.124 Uiso 1 1 calc R . .
C23 C 0.9549(5) 0.3774(4) 0.5906(6) 0.104(3) Uani 1 1 d . . .
H23A H 0.9006 0.3811 0.5645 0.124 Uiso 1 1 calc R . .
H23B H 0.9754 0.4244 0.6034 0.124 Uiso 1 1 calc R . .
C24 C 0.9885(4) 0.3761(5) 0.4427(5) 0.083(2) Uani 1 1 d . . .
C25 C 1.0326(5) 0.3449(5) 0.3873(6) 0.108(3) Uani 1 1 d . . .
H25 H 1.0605 0.3047 0.4084 0.129 Uiso 1 1 calc R . .
C26 C 1.0358(4) 0.3728(4) 0.3010(6) 0.093(2) Uani 1 1 d . . .
H26 H 1.0680 0.3525 0.2654 0.112 Uiso 1 1 calc R . .
C27 C 0.9926(3) 0.4301(3) 0.2656(4) 0.0610(16) Uani 1 1 d . . .
C28 C 0.9452(4) 0.4593(3) 0.3189(4) 0.0706(18) Uani 1 1 d . . .
H28 H 0.9136 0.4966 0.2947 0.085 Uiso 1 1 calc R . .
C29 C 0.9442(5) 0.4333(4) 0.4095(5) 0.085(2) Uani 1 1 d . . .
H29 H 0.9139 0.4546 0.4469 0.102 Uiso 1 1 calc R . .
C30 C 0.9953(4) 0.4575(3) 0.1695(4) 0.0610(16) Uani 1 1 d . . .
C31 C 0.4866(4) 0.0679(3) 0.3333(4) 0.0605(16) Uani 1 1 d . . .
C32 C 0.5028(4) 0.0841(3) 0.2387(4) 0.0594(15) Uani 1 1 d . . .
C33 C 0.5544(3) 0.0442(3) 0.2010(4) 0.0628(16) Uani 1 1 d . . .
H33 H 0.5799 0.0073 0.2361 0.075 Uiso 1 1 calc R . .
C34 C 0.5684(4) 0.0585(3) 0.1123(4) 0.0666(17) Uani 1 1 d . . .
H34 H 0.6033 0.0317 0.0877 0.080 Uiso 1 1 calc R . .
C35 C 0.5294(4) 0.1135(4) 0.0601(4) 0.0656(17) Uani 1 1 d . . .
C36 C 0.4797(4) 0.1532(4) 0.0980(5) 0.084(2) Uani 1 1 d . . .
H36 H 0.4549 0.1909 0.0639 0.100 Uiso 1 1 calc R . .
C37 C 0.4659(4) 0.1381(4) 0.1851(5) 0.080(2) Uani 1 1 d . . .
H37 H 0.4307 0.1650 0.2090 0.096 Uiso 1 1 calc R . .
C38 C 0.5825(4) 0.0913(4) -0.0783(5) 0.0780(19) Uani 1 1 d . . .
H38A H 0.5665 0.0426 -0.0813 0.094 Uiso 1 1 calc R . .
H38B H 0.6357 0.0938 -0.0463 0.094 Uiso 1 1 calc R . .
C39 C 0.5726(4) 0.1215(4) -0.1759(4) 0.0750(19) Uani 1 1 d . . .
H39A H 0.5185 0.1236 -0.2037 0.090 Uiso 1 1 calc R . .
H39B H 0.5965 0.0904 -0.2145 0.090 Uiso 1 1 calc R . .
C40 C 0.6065(4) 0.1942(4) -0.1781(4) 0.0767(19) Uani 1 1 d . . .
H40A H 0.5913 0.2148 -0.2406 0.092 Uiso 1 1 calc R . .
H40B H 0.5894 0.2247 -0.1326 0.092 Uiso 1 1 calc R . .
C41 C 0.7308(3) 0.2440(3) -0.1379(4) 0.0570(15) Uani 1 1 d . . .
C42 C 0.8090(4) 0.2319(3) -0.1154(4) 0.0653(16) Uani 1 1 d . . .
H42 H 0.8275 0.1862 -0.1149 0.078 Uiso 1 1 calc R . .
C43 C 0.8595(3) 0.2870(3) -0.0941(4) 0.0548(14) Uani 1 1 d . . .
H43 H 0.9117 0.2778 -0.0798 0.066 Uiso 1 1 calc R . .
C44 C 0.8346(3) 0.3552(3) -0.0933(4) 0.0532(14) Uani 1 1 d . . .
C45 C 0.7561(3) 0.3667(3) -0.1164(4) 0.0608(15) Uani 1 1 d . . .
H45 H 0.7377 0.4124 -0.1162 0.073 Uiso 1 1 calc R . .
C46 C 0.7046(3) 0.3121(4) -0.1396(4) 0.0655(17) Uani 1 1 d . . .
H46 H 0.6525 0.3213 -0.1563 0.079 Uiso 1 1 calc R . .
C47 C 0.8883(4) 0.4138(3) -0.0632(4) 0.0584(15) Uani 1 1 d . . .
C48 C 0.7278(9) 0.5321(9) 0.2999(10) 0.274(14) Uani 1 1 d D . .
H48A H 0.7625 0.4940 0.3197 0.410 Uiso 1 1 calc R . .
H48B H 0.7023 0.5250 0.2354 0.410 Uiso 1 1 calc R . .
H48C H 0.6907 0.5340 0.3396 0.410 Uiso 1 1 calc R . .
C49 C 0.8106(11) 0.4558(8) 0.6937(8) 0.251(10) Uani 1 1 d D . .
H49A H 0.8346 0.4113 0.6879 0.376 Uiso 1 1 calc R . .
H49B H 0.7685 0.4493 0.7250 0.376 Uiso 1 1 calc R . .
H49C H 0.8471 0.4873 0.7299 0.376 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.007(4) 3_656 ?
Co1 O1 2.014(4) . ?
Co1 O7 2.046(4) . ?
Co1 N1 2.072(4) 3_666 ?
Co1 O8 2.290(4) 3_656 ?
Co1 O8 2.404(4) . ?
Co1 Co1 2.8717(16) 3_656 ?
Co2 O11 2.020(4) . ?
Co2 O5 2.024(4) . ?
Co2 O6 2.032(4) 3_765 ?
Co2 O12 2.051(4) 3_765 ?
Co2 N2 2.052(5) . ?
Co2 Co2 2.7122(15) 3_765 ?
O1 C14 1.270(6) . ?
O2 C14 1.267(7) . ?
O2 Co1 2.007(4) 3_656 ?
O3 C18 1.360(7) . ?
O3 C21 1.415(8) . ?
O4 C24 1.363(8) . ?
O4 C23 1.364(9) . ?
O5 C30 1.251(7) . ?
O6 C30 1.264(7) . ?
O6 Co2 2.032(4) 3_765 ?
O7 C31 1.284(7) . ?
O8 C31 1.255(7) . ?
O8 Co1 2.290(4) 3_656 ?
O9 C35 1.366(7) . ?
O9 C38 1.429(7) . ?
O10 C41 1.359(7) . ?
O10 C40 1.413(7) . ?
O11 C47 1.253(7) . ?
O12 C47 1.256(7) . ?
O12 Co2 2.051(4) 3_765 ?
O13 C48 1.482(10) . ?
O13 H13 0.8200 . ?
O14 C49 1.552(9) . ?
O14 H14 0.8200 . ?
N1 C12 1.330(7) . ?
N1 C11 1.332(7) . ?
N1 Co1 2.072(4) 3_666 ?
N2 C1 1.332(7) . ?
N2 C5 1.345(7) . ?
C1 C2 1.391(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(8) . ?
C3 C6 1.492(9) . ?
C4 C5 1.361(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.501(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.506(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.511(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.377(8) . ?
C9 C13 1.383(8) . ?
C10 C11 1.373(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.389(8) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.479(8) . ?
C15 C16 1.385(7) . ?
C15 C20 1.392(8) . ?
C16 C17 1.375(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.407(8) . ?
C19 C20 1.385(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.519(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.571(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.366(11) . ?
C24 C29 1.375(10) . ?
C25 C26 1.365(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(8) . ?
C27 C30 1.491(8) . ?
C28 C29 1.402(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C31 C32 1.484(8) . ?
C32 C37 1.371(8) . ?
C32 C33 1.387(8) . ?
C33 C34 1.380(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.391(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.363(9) . ?
C36 C37 1.360(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.497(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.513(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C46 1.377(8) . ?
C41 C42 1.390(8) . ?
C42 C43 1.376(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(8) . ?
C44 C47 1.478(8) . ?
C45 C46 1.384(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 161.80(16) 3_656 . ?
O2 Co1 O7 95.23(16) 3_656 . ?
O1 Co1 O7 93.32(17) . . ?
O2 Co1 N1 96.50(17) 3_656 3_666 ?
O1 Co1 N1 95.03(16) . 3_666 ?
O7 Co1 N1 112.43(17) . 3_666 ?
O2 Co1 O8 83.11(15) 3_656 3_656 ?
O1 Co1 O8 84.14(15) . 3_656 ?
O7 Co1 O8 163.49(16) . 3_656 ?
N1 Co1 O8 84.06(16) 3_666 3_656 ?
O2 Co1 O8 86.64(15) 3_656 . ?
O1 Co1 O8 84.08(14) . . ?
O7 Co1 O8 58.89(16) . . ?
N1 Co1 O8 171.11(16) 3_666 . ?
O8 Co1 O8 104.60(12) 3_656 . ?
O2 Co1 Co1 81.68(12) 3_656 3_656 ?
O1 Co1 Co1 80.34(12) . 3_656 ?
O7 Co1 Co1 109.39(13) . 3_656 ?
N1 Co1 Co1 138.12(13) 3_666 3_656 ?
O8 Co1 Co1 54.10(11) 3_656 3_656 ?
O8 Co1 Co1 50.50(10) . 3_656 ?
O11 Co2 O5 91.10(18) . . ?
O11 Co2 O6 89.10(18) . 3_765 ?
O5 Co2 O6 166.35(17) . 3_765 ?
O11 Co2 O12 165.55(17) . 3_765 ?
O5 Co2 O12 90.20(18) . 3_765 ?
O6 Co2 O12 86.28(18) 3_765 3_765 ?
O11 Co2 N2 101.13(18) . . ?
O5 Co2 N2 97.62(19) . . ?
O6 Co2 N2 95.73(19) 3_765 . ?
O12 Co2 N2 92.95(18) 3_765 . ?
O11 Co2 Co2 91.71(13) . 3_765 ?
O5 Co2 Co2 84.20(13) . 3_765 ?
O6 Co2 Co2 82.15(13) 3_765 3_765 ?
O12 Co2 Co2 74.11(13) 3_765 3_765 ?
N2 Co2 Co2 166.97(14) . 3_765 ?
C14 O1 Co1 126.9(4) . . ?
C14 O2 Co1 125.8(4) . 3_656 ?
C18 O3 C21 117.7(5) . . ?
C24 O4 C23 117.5(7) . . ?
C30 O5 Co2 123.4(4) . . ?
C30 O6 Co2 125.2(4) . 3_765 ?
C31 O7 Co1 97.8(4) . . ?
C31 O8 Co1 157.7(4) . 3_656 ?
C31 O8 Co1 82.3(4) . . ?
Co1 O8 Co1 75.40(12) 3_656 . ?
C35 O9 C38 119.5(5) . . ?
C41 O10 C40 118.0(5) . . ?
C47 O11 Co2 115.0(4) . . ?
C47 O12 Co2 135.1(4) . 3_765 ?
C48 O13 H13 106.5 . . ?
C49 O14 H14 111.6 . . ?
C12 N1 C11 117.0(5) . . ?
C12 N1 Co1 121.0(4) . 3_666 ?
C11 N1 Co1 121.0(4) . 3_666 ?
C1 N2 C5 117.2(5) . . ?
C1 N2 Co2 121.8(4) . . ?
C5 N2 Co2 121.0(4) . . ?
N2 C1 C2 121.8(6) . . ?
N2 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 116.5(6) . . ?
C4 C3 C6 120.2(6) . . ?
C2 C3 C6 123.2(6) . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N2 C5 C4 123.1(6) . . ?
N2 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C3 C6 C7 118.5(7) . . ?
C3 C6 H6A 107.7 . . ?
C7 C6 H6A 107.7 . . ?
C3 C6 H6B 107.7 . . ?
C7 C6 H6B 107.7 . . ?
H6A C6 H6B 107.1 . . ?
C6 C7 C8 115.5(6) . . ?
C6 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 C9 115.2(5) . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 C13 115.7(5) . . ?
C10 C9 C8 123.2(6) . . ?
C13 C9 C8 121.1(6) . . ?
C11 C10 C9 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N1 C11 C10 123.1(5) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N1 C12 C13 122.7(6) . . ?
N1 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C9 C13 C12 120.5(6) . . ?
C9 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
O2 C14 O1 124.5(5) . . ?
O2 C14 C15 118.0(5) . . ?
O1 C14 C15 117.4(5) . . ?
C16 C15 C20 118.2(5) . . ?
C16 C15 C14 121.0(5) . . ?
C20 C15 C14 120.7(5) . . ?
C17 C16 C15 121.4(6) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.4(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O3 C18 C17 125.4(6) . . ?
O3 C18 C19 114.9(6) . . ?
C17 C18 C19 119.7(6) . . ?
C20 C19 C18 119.3(6) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C15 121.0(6) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
O3 C21 C22 107.0(6) . . ?
O3 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O3 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 C23 111.5(6) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
O4 C23 C22 108.6(7) . . ?
O4 C23 H23A 110.0 . . ?
C22 C23 H23A 110.0 . . ?
O4 C23 H23B 110.0 . . ?
C22 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
O4 C24 C25 114.8(8) . . ?
O4 C24 C29 125.1(8) . . ?
C25 C24 C29 120.0(7) . . ?
C26 C25 C24 120.0(8) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.7(8) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 118.5(6) . . ?
C28 C27 C30 121.2(6) . . ?
C26 C27 C30 120.2(6) . . ?
C27 C28 C29 120.4(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 119.3(7) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
O5 C30 O6 124.9(6) . . ?
O5 C30 C27 118.3(6) . . ?
O6 C30 C27 116.8(6) . . ?
O8 C31 O7 121.0(6) . . ?
O8 C31 C32 120.1(6) . . ?
O7 C31 C32 118.9(6) . . ?
C37 C32 C33 118.1(6) . . ?
C37 C32 C31 120.9(6) . . ?
C33 C32 C31 121.0(6) . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.1(6) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 O9 114.8(6) . . ?
C36 C35 C34 119.7(6) . . ?
O9 C35 C34 125.5(6) . . ?
C37 C36 C35 120.5(7) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C32 121.6(6) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
O9 C38 C39 106.6(6) . . ?
O9 C38 H38A 110.4 . . ?
C39 C38 H38A 110.4 . . ?
O9 C38 H38B 110.4 . . ?
C39 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
C38 C39 C40 113.5(5) . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
O10 C40 C39 106.0(6) . . ?
O10 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
O10 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
O10 C41 C46 125.8(6) . . ?
O10 C41 C42 115.3(6) . . ?
C46 C41 C42 118.9(6) . . ?
C43 C42 C41 120.6(6) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 121.6(6) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 117.3(6) . . ?
C43 C44 C47 121.5(5) . . ?
C45 C44 C47 121.1(6) . . ?
C46 C45 C44 122.0(6) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C41 C46 C45 119.7(6) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
O11 C47 O12 123.8(6) . . ?
O11 C47 C44 119.5(6) . . ?
O12 C47 C44 116.7(6) . . ?
O13 C48 H48A 109.5 . . ?
O13 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O13 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O14 C49 H49A 109.5 . . ?
O14 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O14 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Co1 O1 C14 16.8(8) 3_656 . . . ?
O7 Co1 O1 C14 -101.1(4) . . . . ?
N1 Co1 O1 C14 146.0(4) 3_666 . . . ?
O8 Co1 O1 C14 62.5(4) 3_656 . . . ?
O8 Co1 O1 C14 -42.9(4) . . . . ?
Co1 Co1 O1 C14 8.0(4) 3_656 . . . ?
O11 Co2 O5 C30 89.9(5) . . . . ?
O6 Co2 O5 C30 -0.8(11) 3_765 . . . ?
O12 Co2 O5 C30 -75.7(5) 3_765 . . . ?
N2 Co2 O5 C30 -168.7(5) . . . . ?
Co2 Co2 O5 C30 -1.7(5) 3_765 . . . ?
O2 Co1 O7 C31 -83.6(4) 3_656 . . . ?
O1 Co1 O7 C31 80.3(4) . . . . ?
N1 Co1 O7 C31 177.1(3) 3_666 . . . ?
O8 Co1 O7 C31 -0.3(8) 3_656 . . . ?
O8 Co1 O7 C31 -0.8(3) . . . . ?
Co1 Co1 O7 C31 -0.6(4) 3_656 . . . ?
O2 Co1 O8 C31 98.9(3) 3_656 . . . ?
O1 Co1 O8 C31 -96.7(3) . . . . ?
O7 Co1 O8 C31 0.8(3) . . . . ?
O8 Co1 O8 C31 -179.1(4) 3_656 . . . ?
Co1 Co1 O8 C31 -179.1(4) 3_656 . . . ?
O2 Co1 O8 Co1 -81.98(14) 3_656 . . 3_656 ?
O1 Co1 O8 Co1 82.35(14) . . . 3_656 ?
O7 Co1 O8 Co1 179.9(2) . . . 3_656 ?
O8 Co1 O8 Co1 0.0 3_656 . . 3_656 ?
O5 Co2 O11 C47 -79.3(4) . . . . ?
O6 Co2 O11 C47 87.0(4) 3_765 . . . ?
O12 Co2 O11 C47 15.8(10) 3_765 . . . ?
N2 Co2 O11 C47 -177.3(4) . . . . ?
Co2 Co2 O11 C47 4.9(4) 3_765 . . . ?
O11 Co2 N2 C1 66.7(5) . . . . ?
O5 Co2 N2 C1 -25.9(5) . . . . ?
O6 Co2 N2 C1 156.9(5) 3_765 . . . ?
O12 Co2 N2 C1 -116.5(5) 3_765 . . . ?
Co2 Co2 N2 C1 -123.2(7) 3_765 . . . ?
O11 Co2 N2 C5 -111.0(4) . . . . ?
O5 Co2 N2 C5 156.4(4) . . . . ?
O6 Co2 N2 C5 -20.8(5) 3_765 . . . ?
O12 Co2 N2 C5 65.8(5) 3_765 . . . ?
Co2 Co2 N2 C5 59.2(9) 3_765 . . . ?
C5 N2 C1 C2 2.1(9) . . . . ?
Co2 N2 C1 C2 -175.6(5) . . . . ?
N2 C1 C2 C3 -2.4(11) . . . . ?
C1 C2 C3 C4 1.4(10) . . . . ?
C1 C2 C3 C6 179.1(7) . . . . ?
C2 C3 C4 C5 -0.3(10) . . . . ?
C6 C3 C4 C5 -178.1(6) . . . . ?
C1 N2 C5 C4 -1.0(9) . . . . ?
Co2 N2 C5 C4 176.8(5) . . . . ?
C3 C4 C5 N2 0.1(10) . . . . ?
C4 C3 C6 C7 -165.3(7) . . . . ?
C2 C3 C6 C7 17.2(11) . . . . ?
C3 C6 C7 C8 65.3(10) . . . . ?
C6 C7 C8 C9 166.4(6) . . . . ?
C7 C8 C9 C10 -134.1(7) . . . . ?
C7 C8 C9 C13 45.1(9) . . . . ?
C13 C9 C10 C11 -1.1(9) . . . . ?
C8 C9 C10 C11 178.2(6) . . . . ?
C12 N1 C11 C10 1.2(8) . . . . ?
Co1 N1 C11 C10 -167.1(4) 3_666 . . . ?
C9 C10 C11 N1 0.5(9) . . . . ?
C11 N1 C12 C13 -2.3(9) . . . . ?
Co1 N1 C12 C13 165.9(5) 3_666 . . . ?
C10 C9 C13 C12 0.0(9) . . . . ?
C8 C9 C13 C12 -179.3(6) . . . . ?
N1 C12 C13 C9 1.8(10) . . . . ?
Co1 O2 C14 O1 7.2(7) 3_656 . . . ?
Co1 O2 C14 C15 -172.3(3) 3_656 . . . ?
Co1 O1 C14 O2 -11.6(8) . . . . ?
Co1 O1 C14 C15 167.8(3) . . . . ?
O2 C14 C15 C16 -6.3(7) . . . . ?
O1 C14 C15 C16 174.2(5) . . . . ?
O2 C14 C15 C20 170.9(5) . . . . ?
O1 C14 C15 C20 -8.6(7) . . . . ?
C20 C15 C16 C17 -0.1(8) . . . . ?
C14 C15 C16 C17 177.1(5) . . . . ?
C15 C16 C17 C18 -0.7(9) . . . . ?
C21 O3 C18 C17 0.8(8) . . . . ?
C21 O3 C18 C19 -177.4(5) . . . . ?
C16 C17 C18 O3 -178.0(5) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
O3 C18 C19 C20 179.5(5) . . . . ?
C17 C18 C19 C20 1.2(8) . . . . ?
C18 C19 C20 C15 -2.0(8) . . . . ?
C16 C15 C20 C19 1.5(8) . . . . ?
C14 C15 C20 C19 -175.8(5) . . . . ?
C18 O3 C21 C22 178.0(5) . . . . ?
O3 C21 C22 C23 -61.9(8) . . . . ?
C24 O4 C23 C22 -177.3(5) . . . . ?
C21 C22 C23 O4 -73.2(8) . . . . ?
C23 O4 C24 C25 172.7(7) . . . . ?
C23 O4 C24 C29 -9.8(10) . . . . ?
O4 C24 C25 C26 -179.0(7) . . . . ?
C29 C24 C25 C26 3.4(12) . . . . ?
C24 C25 C26 C27 -3.2(13) . . . . ?
C25 C26 C27 C28 -0.2(11) . . . . ?
C25 C26 C27 C30 -177.7(7) . . . . ?
C26 C27 C28 C29 3.3(10) . . . . ?
C30 C27 C28 C29 -179.2(6) . . . . ?
O4 C24 C29 C28 -177.6(6) . . . . ?
C25 C24 C29 C28 -0.3(11) . . . . ?
C27 C28 C29 C24 -3.1(10) . . . . ?
Co2 O5 C30 O6 4.0(9) . . . . ?
Co2 O5 C30 C27 -177.1(4) . . . . ?
Co2 O6 C30 O5 -4.4(9) 3_765 . . . ?
Co2 O6 C30 C27 176.7(4) 3_765 . . . ?
C28 C27 C30 O5 -4.2(9) . . . . ?
C26 C27 C30 O5 173.2(6) . . . . ?
C28 C27 C30 O6 174.8(6) . . . . ?
C26 C27 C30 O6 -7.8(9) . . . . ?
Co1 O8 C31 O7 -3.6(14) 3_656 . . . ?
Co1 O8 C31 O7 -1.2(5) . . . . ?
Co1 O8 C31 C32 177.3(7) 3_656 . . . ?
Co1 O8 C31 C32 179.6(5) . . . . ?
Co1 O7 C31 O8 1.5(6) . . . . ?
Co1 O7 C31 C32 -179.4(4) . . . . ?
O8 C31 C32 C37 179.4(6) . . . . ?
O7 C31 C32 C37 0.2(9) . . . . ?
O8 C31 C32 C33 0.8(9) . . . . ?
O7 C31 C32 C33 -178.4(5) . . . . ?
C37 C32 C33 C34 0.2(9) . . . . ?
C31 C32 C33 C34 178.8(6) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C38 O9 C35 C36 -175.6(6) . . . . ?
C38 O9 C35 C34 4.1(10) . . . . ?
C33 C34 C35 C36 1.5(10) . . . . ?
C33 C34 C35 O9 -178.3(6) . . . . ?
O9 C35 C36 C37 177.7(6) . . . . ?
C34 C35 C36 C37 -2.1(11) . . . . ?
C35 C36 C37 C32 1.8(12) . . . . ?
C33 C32 C37 C36 -0.8(10) . . . . ?
C31 C32 C37 C36 -179.4(6) . . . . ?
C35 O9 C38 C39 175.2(5) . . . . ?
O9 C38 C39 C40 68.0(7) . . . . ?
C41 O10 C40 C39 -170.5(5) . . . . ?
C38 C39 C40 O10 69.9(7) . . . . ?
C40 O10 C41 C46 1.6(8) . . . . ?
C40 O10 C41 C42 -179.8(5) . . . . ?
O10 C41 C42 C43 -177.9(5) . . . . ?
C46 C41 C42 C43 0.8(8) . . . . ?
C41 C42 C43 C44 0.6(9) . . . . ?
C42 C43 C44 C45 -1.0(8) . . . . ?
C42 C43 C44 C47 175.2(5) . . . . ?
C43 C44 C45 C46 -0.2(8) . . . . ?
C47 C44 C45 C46 -176.4(5) . . . . ?
O10 C41 C46 C45 176.7(5) . . . . ?
C42 C41 C46 C45 -1.9(8) . . . . ?
C44 C45 C46 C41 1.6(9) . . . . ?
Co2 O11 C47 O12 -5.1(8) . . . . ?
Co2 O11 C47 C44 173.4(4) . . . . ?
Co2 O12 C47 O11 1.6(10) 3_765 . . . ?
Co2 O12 C47 C44 -176.9(4) 3_765 . . . ?
C43 C44 C47 O11 -169.7(5) . . . . ?
C45 C44 C47 O11 6.4(8) . . . . ?
C43 C44 C47 O12 8.9(8) . . . . ?
C45 C44 C47 O12 -175.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.073


