# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1495314'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C37 H41 Co N8 O), 4(F6 P), C4 H8 O'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C152 H172 Co4 F24 N32 O5 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         3342.82
_chemical_compound_source        'see text'

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

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   71.25(3)
_cell_length_b                   10.283(4)
_cell_length_c                   20.132(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.821(3)
_cell_angle_gamma                90
_cell_volume                     14743(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    1847
_cell_measurement_theta_min      6.5115
_cell_measurement_theta_max      24.1508
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'

_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.074
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             6928
_exptl_absorpt_coefficient_mu    0.585
_exptl_crystal_density_meas_temp ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.5183
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Philipp J. Altmann
scanspeed                           30 s per frame
dx                                  40 mm
720 frames measured in 1 data set
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            57304
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_min       -84
_diffrn_reflns_limit_h_max       84
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             12999
# number of observed reflections (> n sig(I))
_reflns_number_gt                9447
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'W=1/[Σ²(FO²)+(0.0402P)²+85.1373P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         12999
_refine_ls_number_parameters     1141
_refine_ls_number_restraints     262
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.088

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42476(2) 0.40005(5) 0.57202(3) 0.01221(14) Uani 1 1 d . . . . .
O1 O 0.42100(4) 0.2532(3) 0.65272(14) 0.0171(6) Uani 1 1 d . . . . .
N1 N 0.40165(4) 0.4818(3) 0.59486(16) 0.0127(7) Uani 1 1 d . . . . .
N2 N 0.40924(4) 0.3004(3) 0.51161(16) 0.0134(7) Uani 1 1 d . . . . .
N3 N 0.44672(4) 0.3188(3) 0.54118(17) 0.0150(7) Uani 1 1 d . . . . .
N4 N 0.43880(4) 0.5116(3) 0.63006(16) 0.0124(7) Uani 1 1 d . . . . .
N5 N 0.36840(4) 0.4620(3) 0.57166(17) 0.0152(8) Uani 1 1 d . . . . .
N6 N 0.37675(5) 0.2722(3) 0.47982(17) 0.0157(8) Uani 1 1 d . . . . .
N7 N 0.43257(5) 0.1635(3) 0.46519(17) 0.0173(8) Uani 1 1 d . . . . .
N8 N 0.41334(4) 0.6399(3) 0.67204(16) 0.0141(7) Uani 1 1 d . . . . .
C1 C 0.38577(5) 0.4300(4) 0.5624(2) 0.0124(8) Uani 1 1 d . . . . .
C2 C 0.39034(5) 0.3277(4) 0.5141(2) 0.0136(9) Uani 1 1 d . . . . .
C3 C 0.38160(6) 0.1731(4) 0.4376(2) 0.0159(9) Uani 1 1 d . . . . .
C4 C 0.36728(6) 0.1081(4) 0.4008(2) 0.0198(9) Uani 1 1 d . . . . .
H4 H 0.3546 0.1351 0.4032 0.024 Uiso 1 1 calc R U . . .
C5 C 0.37207(6) 0.0051(4) 0.3614(2) 0.0235(10) Uani 1 1 d . . . . .
H5 H 0.3625 -0.0390 0.3361 0.028 Uiso 1 1 calc R U . . .
C6 C 0.39060(6) -0.0358(4) 0.3577(2) 0.0242(10) Uani 1 1 d . . . . .
H6 H 0.3935 -0.1090 0.3311 0.029 Uiso 1 1 calc R U . . .
C7 C 0.40486(6) 0.0277(4) 0.3918(2) 0.0219(10) Uani 1 1 d . . . . .
H7 H 0.4175 -0.0001 0.3883 0.026 Uiso 1 1 calc R U . . .
C8 C 0.40043(6) 0.1346(4) 0.4321(2) 0.0156(9) Uani 1 1 d . . . . .
C9 C 0.41447(6) 0.2044(4) 0.4708(2) 0.0153(9) Uani 1 1 d . . . . .
C10 C 0.44671(6) 0.2155(4) 0.4972(2) 0.0151(9) Uani 1 1 d . . . . .
C11 C 0.46605(6) 0.1559(4) 0.4932(2) 0.0192(9) Uani 1 1 d . . . . .
C12 C 0.47851(6) 0.2745(4) 0.5158(2) 0.0190(9) Uani 1 1 d . . . . .
C13 C 0.46481(5) 0.3463(4) 0.5584(2) 0.0173(9) Uani 1 1 d . . . . .
C14 C 0.47003(6) 0.4358(4) 0.6070(2) 0.0187(9) Uani 1 1 d . . . . .
H14 H 0.4830 0.4446 0.6180 0.022 Uiso 1 1 calc R U . . .
C15 C 0.45755(5) 0.5133(4) 0.6407(2) 0.0144(9) Uani 1 1 d . . . . .
C16 C 0.46352(5) 0.6080(4) 0.6953(2) 0.0154(9) Uani 1 1 d . . . . .
C17 C 0.44594(5) 0.6973(4) 0.6970(2) 0.0161(9) Uani 1 1 d . . . . .
C18 C 0.43093(5) 0.6105(4) 0.66641(19) 0.0128(8) Uani 1 1 d . . . . .
C19 C 0.39895(5) 0.5775(4) 0.6388(2) 0.0133(9) Uani 1 1 d . . . . .
C20 C 0.38030(5) 0.6207(4) 0.6516(2) 0.0141(9) Uani 1 1 d . . . . .
C21 C 0.37649(6) 0.7214(4) 0.6968(2) 0.0168(9) Uani 1 1 d . . . . .
H21 H 0.3865 0.7640 0.7202 0.020 Uiso 1 1 calc R U . . .
C22 C 0.35822(6) 0.7575(4) 0.7069(2) 0.0206(10) Uani 1 1 d . . . . .
H22 H 0.3557 0.8254 0.7374 0.025 Uiso 1 1 calc R U . . .
C23 C 0.34327(6) 0.6948(4) 0.6726(2) 0.0193(10) Uani 1 1 d . . . . .
H23 H 0.3307 0.7206 0.6801 0.023 Uiso 1 1 calc R U . . .
C24 C 0.34668(6) 0.5966(4) 0.6283(2) 0.0191(9) Uani 1 1 d . . . . .
H24 H 0.3365 0.5546 0.6055 0.023 Uiso 1 1 calc R U . . .
C25 C 0.36519(5) 0.5584(4) 0.6169(2) 0.0146(9) Uani 1 1 d . . . . .
C26 C 0.47005(6) 0.0985(5) 0.4261(2) 0.0285(11) Uani 1 1 d . . . . .
H26A H 0.4676 0.1639 0.3915 0.043 Uiso 1 1 calc R U . . .
H26B H 0.4619 0.0229 0.4179 0.043 Uiso 1 1 calc R U . . .
H26C H 0.4832 0.0715 0.4253 0.043 Uiso 1 1 calc R U . . .
C27 C 0.46681(6) 0.0468(4) 0.5458(2) 0.0258(11) Uani 1 1 d . . . . .
H27A H 0.4571 -0.0178 0.5351 0.039 Uiso 1 1 calc R U . . .
H27B H 0.4647 0.0839 0.5897 0.039 Uiso 1 1 calc R U . . .
H27C H 0.4792 0.0049 0.5459 0.039 Uiso 1 1 calc R U . . .
C28 C 0.48215(6) 0.3640(5) 0.4562(2) 0.0288(11) Uani 1 1 d . . . . .
H28A H 0.4916 0.3241 0.4282 0.043 Uiso 1 1 calc R U . . .
H28B H 0.4868 0.4484 0.4724 0.043 Uiso 1 1 calc R U . . .
H28C H 0.4704 0.3765 0.4301 0.043 Uiso 1 1 calc R U . . .
C29 C 0.49717(6) 0.2405(5) 0.5502(3) 0.0268(11) Uani 1 1 d . . . . .
H29A H 0.5041 0.1800 0.5224 0.040 Uiso 1 1 calc R U . . .
H29B H 0.4949 0.1997 0.5932 0.040 Uiso 1 1 calc R U . . .
H29C H 0.5046 0.3199 0.5573 0.040 Uiso 1 1 calc R U . . .
C30 C 0.48191(6) 0.6783(4) 0.6819(2) 0.0255(11) Uani 1 1 d . . . . .
H30A H 0.4813 0.7162 0.6372 0.038 Uiso 1 1 calc R U . . .
H30B H 0.4923 0.6163 0.6851 0.038 Uiso 1 1 calc R U . . .
H30C H 0.4839 0.7476 0.7148 0.038 Uiso 1 1 calc R U . . .
C31 C 0.46625(6) 0.5273(4) 0.7598(2) 0.0223(10) Uani 1 1 d . . . . .
H31A H 0.4545 0.4820 0.7693 0.033 Uiso 1 1 calc R U . . .
H31B H 0.4697 0.5854 0.7969 0.033 Uiso 1 1 calc R U . . .
H31C H 0.4763 0.4635 0.7541 0.033 Uiso 1 1 calc R U . . .
C32 C 0.44760(6) 0.8101(4) 0.6473(2) 0.0203(10) Uani 1 1 d . . . . .
H32A H 0.4512 0.7759 0.6041 0.030 Uiso 1 1 calc R U . . .
H32B H 0.4572 0.8715 0.6637 0.030 Uiso 1 1 calc R U . . .
H32C H 0.4355 0.8550 0.6425 0.030 Uiso 1 1 calc R U . . .
C33 C 0.44100(6) 0.7484(4) 0.7652(2) 0.0188(9) Uani 1 1 d . . . . .
H33A H 0.4512 0.8038 0.7826 0.028 Uiso 1 1 calc R U . . .
H33B H 0.4392 0.6750 0.7955 0.028 Uiso 1 1 calc R U . . .
H33C H 0.4294 0.7991 0.7615 0.028 Uiso 1 1 calc R U . . .
C34 C 0.43471(6) 0.2376(5) 0.7066(2) 0.0252(11) Uani 1 1 d . . . . .
H34A H 0.4338 0.3101 0.7387 0.030 Uiso 1 1 calc R U . . .
H34B H 0.4476 0.2369 0.6893 0.030 Uiso 1 1 calc R U . . .
C35 C 0.43054(6) 0.1089(4) 0.7403(2) 0.0234(10) Uani 1 1 d . . . . .
H35A H 0.4280 0.1220 0.7879 0.028 Uiso 1 1 calc R U . . .
H35B H 0.4412 0.0477 0.7365 0.028 Uiso 1 1 calc R U . . .
C36 C 0.41297(6) 0.0574(4) 0.7026(2) 0.0192(9) Uani 1 1 d . . . . .
H36A H 0.4135 -0.0383 0.6974 0.023 Uiso 1 1 calc R U . . .
H36B H 0.4014 0.0807 0.7258 0.023 Uiso 1 1 calc R U . . .
C37 C 0.41374(6) 0.1250(4) 0.6360(2) 0.0168(9) Uani 1 1 d . . . . .
H37A H 0.4222 0.0786 0.6060 0.020 Uiso 1 1 calc R U . . .
H37B H 0.4011 0.1309 0.6145 0.020 Uiso 1 1 calc R U . . .
O3 O 0.5000 0.2403(10) 0.7500 0.126(3) Uani 1 2 d S TU P . .
C75 C 0.51452(9) 0.1614(8) 0.7351(4) 0.075(2) Uani 1 1 d . U . . .
H75A H 0.5243 0.1664 0.7710 0.090 Uiso 1 1 calc R U . . .
H75B H 0.5201 0.1910 0.6934 0.090 Uiso 1 1 calc R U . . .
C76 C 0.50798(11) 0.0218(7) 0.7273(4) 0.086(3) Uani 1 1 d . U . . .
H76A H 0.5039 0.0023 0.6809 0.103 Uiso 1 1 calc R U . . .
H76B H 0.5179 -0.0407 0.7418 0.103 Uiso 1 1 calc R U . . .
Co2 Co 0.31696(2) 0.15527(5) 0.63983(3) 0.01188(14) Uani 1 1 d . . . . .
O2 O 0.31932(4) 0.3038(3) 0.55967(14) 0.0175(6) Uani 1 1 d . . . . .
N9 N 0.33746(4) 0.2350(3) 0.68813(17) 0.0142(7) Uani 1 1 d . . . . .
N10 N 0.33616(4) 0.0480(3) 0.60347(16) 0.0146(7) Uani 1 1 d . . . . .
N11 N 0.29792(5) 0.0640(3) 0.59216(17) 0.0153(7) Uani 1 1 d . . . . .
N12 N 0.29916(4) 0.2581(3) 0.68433(16) 0.0132(7) Uani 1 1 d . . . . .
N13 N 0.37113(4) 0.2239(3) 0.69875(17) 0.0165(8) Uani 1 1 d . . . . .
N14 N 0.36972(5) 0.0272(3) 0.60466(17) 0.0176(8) Uani 1 1 d . . . . .
N15 N 0.31698(5) -0.0932(3) 0.53595(17) 0.0161(8) Uani 1 1 d . . . . .
N16 N 0.32051(4) 0.3915(3) 0.75001(17) 0.0155(7) Uani 1 1 d . . . . .
C38 C 0.35494(5) 0.1862(4) 0.6741(2) 0.0136(9) Uani 1 1 d . . . . .
C39 C 0.35420(5) 0.0796(4) 0.6239(2) 0.0155(9) Uani 1 1 d . . . . .
C40 C 0.36804(6) -0.0701(4) 0.5581(2) 0.0177(9) Uani 1 1 d . . . . .
C41 C 0.38443(6) -0.1305(4) 0.5351(2) 0.0191(10) Uani 1 1 d . . . . .
H41 H 0.3965 -0.1049 0.5522 0.023 Uiso 1 1 calc R U . . .
C42 C 0.38285(6) -0.2265(4) 0.4879(2) 0.0231(10) Uani 1 1 d . . . . .
H42 H 0.3938 -0.2666 0.4720 0.028 Uiso 1 1 calc R U . . .
C43 C 0.36515(6) -0.2660(4) 0.4630(2) 0.0234(10) Uani 1 1 d . . . . .
H43 H 0.3643 -0.3329 0.4304 0.028 Uiso 1 1 calc R U . . .
C44 C 0.34915(6) -0.2104(4) 0.4845(2) 0.0209(10) Uani 1 1 d . . . . .
H44 H 0.3373 -0.2383 0.4671 0.025 Uiso 1 1 calc R U . . .
C45 C 0.35028(6) -0.1106(4) 0.5329(2) 0.0157(9) Uani 1 1 d . . . . .
C46 C 0.33407(6) -0.0484(4) 0.5585(2) 0.0143(9) Uani 1 1 d . . . . .
C47 C 0.30124(6) -0.0422(4) 0.55156(19) 0.0139(9) Uani 1 1 d . . . . .
C48 C 0.28276(6) -0.1034(4) 0.5287(2) 0.0161(9) Uani 1 1 d . . . . .
C49 C 0.26924(5) 0.0137(4) 0.5345(2) 0.0173(9) Uani 1 1 d . . . . .
C50 C 0.27931(5) 0.0889(4) 0.5908(2) 0.0144(9) Uani 1 1 d . . . . .
C51 C 0.27063(6) 0.1746(4) 0.6326(2) 0.0181(9) Uani 1 1 d . . . . .
H51 H 0.2573 0.1819 0.6293 0.022 Uiso 1 1 calc R U . . .
C52 C 0.28025(5) 0.2509(4) 0.6795(2) 0.0140(9) Uani 1 1 d . . . . .
C53 C 0.27092(6) 0.3329(4) 0.7315(2) 0.0200(10) Uani 1 1 d . . . . .
C54 C 0.28662(6) 0.4337(4) 0.7471(2) 0.0166(9) Uani 1 1 d . . . . .
C55 C 0.30400(5) 0.3564(4) 0.72827(19) 0.0115(8) Uani 1 1 d . . . . .
C56 C 0.33672(5) 0.3325(4) 0.73259(19) 0.0135(8) Uani 1 1 d . . . . .
C57 C 0.35379(5) 0.3804(4) 0.7629(2) 0.0151(9) Uani 1 1 d . . . . .
C58 C 0.35397(6) 0.4838(4) 0.8093(2) 0.0195(9) Uani 1 1 d . . . . .
H58 H 0.3426 0.5242 0.8214 0.023 Uiso 1 1 calc R U . . .
C59 C 0.37091(6) 0.5251(4) 0.8368(2) 0.0210(10) Uani 1 1 d . . . . .
H59 H 0.3711 0.5947 0.8679 0.025 Uiso 1 1 calc R U . . .
C60 C 0.38776(6) 0.4662(4) 0.8197(2) 0.0243(11) Uani 1 1 d . . . . .
H60 H 0.3993 0.4949 0.8399 0.029 Uiso 1 1 calc R U . . .
C61 C 0.38789(6) 0.3674(4) 0.7739(2) 0.0196(10) Uani 1 1 d . . . . .
H61 H 0.3994 0.3293 0.7619 0.024 Uiso 1 1 calc R U . . .
C62 C 0.37085(6) 0.3229(4) 0.7450(2) 0.0153(9) Uani 1 1 d . . . . .
C63 C 0.27863(7) -0.2094(4) 0.5807(2) 0.0242(10) Uani 1 1 d . . . . .
H63A H 0.2669 -0.2545 0.5678 0.036 Uiso 1 1 calc R U . . .
H63B H 0.2773 -0.1690 0.6243 0.036 Uiso 1 1 calc R U . . .
H63C H 0.2890 -0.2721 0.5827 0.036 Uiso 1 1 calc R U . . .
C64 C 0.28356(6) -0.1646(4) 0.4599(2) 0.0243(10) Uani 1 1 d . . . . .
H64A H 0.2709 -0.1911 0.4449 0.037 Uiso 1 1 calc R U . . .
H64B H 0.2918 -0.2410 0.4619 0.037 Uiso 1 1 calc R U . . .
H64C H 0.2885 -0.1012 0.4286 0.037 Uiso 1 1 calc R U . . .
C65 C 0.24882(6) -0.0196(5) 0.5473(2) 0.0266(11) Uani 1 1 d . . . . .
H65A H 0.2413 0.0604 0.5474 0.040 Uiso 1 1 calc R U . . .
H65B H 0.2480 -0.0628 0.5906 0.040 Uiso 1 1 calc R U . . .
H65C H 0.2440 -0.0779 0.5123 0.040 Uiso 1 1 calc R U . . .
C66 C 0.26990(6) 0.1008(4) 0.4720(2) 0.0242(10) Uani 1 1 d . . . . .
H66A H 0.2830 0.1180 0.4615 0.036 Uiso 1 1 calc R U . . .
H66B H 0.2635 0.1833 0.4804 0.036 Uiso 1 1 calc R U . . .
H66C H 0.2636 0.0564 0.4344 0.036 Uiso 1 1 calc R U . . .
C67 C 0.26823(6) 0.2415(4) 0.7918(2) 0.0245(10) Uani 1 1 d . . . . .
H67A H 0.2604 0.1672 0.7780 0.037 Uiso 1 1 calc R U . . .
H67B H 0.2621 0.2893 0.8271 0.037 Uiso 1 1 calc R U . . .
H67C H 0.2805 0.2102 0.8083 0.037 Uiso 1 1 calc R U . . .
C68 C 0.25177(6) 0.3879(5) 0.7112(2) 0.0275(11) Uani 1 1 d . . . . .
H68A H 0.2527 0.4368 0.6697 0.041 Uiso 1 1 calc R U . . .
H68B H 0.2474 0.4458 0.7462 0.041 Uiso 1 1 calc R U . . .
H68C H 0.2428 0.3165 0.7047 0.041 Uiso 1 1 calc R U . . .
C69 C 0.28798(6) 0.4853(5) 0.8170(2) 0.0261(11) Uani 1 1 d . . . . .
H69A H 0.2985 0.5467 0.8211 0.039 Uiso 1 1 calc R U . . .
H69B H 0.2901 0.4131 0.8480 0.039 Uiso 1 1 calc R U . . .
H69C H 0.2763 0.5299 0.8273 0.039 Uiso 1 1 calc R U . . .
C70 C 0.28529(6) 0.5496(4) 0.6984(2) 0.0268(11) Uani 1 1 d . . . . .
H70A H 0.2829 0.5172 0.6531 0.040 Uiso 1 1 calc R U . . .
H70B H 0.2971 0.5980 0.7002 0.040 Uiso 1 1 calc R U . . .
H70C H 0.2750 0.6071 0.7109 0.040 Uiso 1 1 calc R U . . .
C71 C 0.33011(6) 0.2756(5) 0.5020(2) 0.0242(10) Uani 1 1 d . . . . .
H71A H 0.3258 0.1938 0.4806 0.029 Uiso 1 1 calc R U . . .
H71B H 0.3436 0.2670 0.5144 0.029 Uiso 1 1 calc R U . . .
C72 C 0.32688(7) 0.3894(5) 0.4558(2) 0.0330(12) Uani 1 1 d . . . . .
H72A H 0.3284 0.3641 0.4088 0.040 Uiso 1 1 calc R U . . .
H72B H 0.3355 0.4623 0.4670 0.040 Uiso 1 1 calc R U . . .
C73 C 0.30667(8) 0.4240(7) 0.4694(3) 0.0551(18) Uani 1 1 d . . . . .
H73A H 0.3044 0.5180 0.4619 0.066 Uiso 1 1 calc R U . . .
H73B H 0.2979 0.3737 0.4401 0.066 Uiso 1 1 calc R U . . .
C74 C 0.30418(6) 0.3897(4) 0.5401(2) 0.0249(10) Uani 1 1 d . . . . .
H74A H 0.3045 0.4691 0.5679 0.030 Uiso 1 1 calc R U . . .
H74B H 0.2919 0.3460 0.5455 0.030 Uiso 1 1 calc R U . . .
P1 P 0.30896(12) 0.0675(9) 0.2915(4) 0.0191(16) Uani 0.354(3) 1 d D U P A 1
F1 F 0.32753(12) 0.1143(12) 0.3280(5) 0.056(3) Uani 0.354(3) 1 d D U P A 1
F2 F 0.30791(16) -0.0814(9) 0.3130(7) 0.032(3) Uani 0.354(3) 1 d D U P A 1
F3 F 0.29677(15) 0.1083(14) 0.3523(5) 0.049(3) Uani 0.354(3) 1 d D U P A 1
F4 F 0.32129(13) 0.0318(8) 0.2285(4) 0.028(2) Uani 0.354(3) 1 d D U P A 1
F5 F 0.30711(17) 0.2111(8) 0.2638(6) 0.046(3) Uani 0.354(3) 1 d D U P A 1
F6 F 0.29088(11) 0.0202(9) 0.2516(5) 0.041(2) Uani 0.354(3) 1 d D U P A 1
P1A P 0.30975(12) 0.0934(9) 0.2986(5) 0.0245(18) Uani 0.335(3) 1 d D U P B 2
F1A F 0.32528(17) 0.0121(12) 0.2639(7) 0.053(3) Uani 0.335(3) 1 d D U P B 2
F2A F 0.29421(13) 0.1806(10) 0.3306(6) 0.047(3) Uani 0.335(3) 1 d D U P B 2
F3A F 0.29496(16) -0.0191(11) 0.2917(6) 0.055(3) Uani 0.335(3) 1 d D U P B 2
F4A F 0.32459(13) 0.2105(9) 0.3083(5) 0.031(2) Uani 0.335(3) 1 d D U P B 2
F5A F 0.3188(2) 0.0360(15) 0.3650(6) 0.062(4) Uani 0.335(3) 1 d D U P B 2
F6A F 0.30267(13) 0.1600(11) 0.2324(5) 0.042(2) Uani 0.335(3) 1 d D U P B 2
P1B P 0.31268(13) 0.0585(10) 0.3035(4) 0.0243(18) Uani 0.311(3) 1 d D U P C 3
F1B F 0.29136(13) 0.0773(13) 0.3204(7) 0.052(3) Uani 0.311(3) 1 d D U P C 3
F2B F 0.31366(18) -0.0923(10) 0.3142(8) 0.029(3) Uani 0.311(3) 1 d D U P C 3
F3B F 0.3165(2) 0.0721(12) 0.3810(5) 0.036(3) Uani 0.311(3) 1 d D U P C 3
F4B F 0.30703(17) 0.0429(12) 0.2258(4) 0.053(3) Uani 0.311(3) 1 d D U P C 3
F5B F 0.3146(2) 0.2103(10) 0.2937(6) 0.040(3) Uani 0.311(3) 1 d D U P C 3
F6B F 0.33365(13) 0.0285(11) 0.2858(6) 0.043(3) Uani 0.311(3) 1 d D U P C 3
P2 P 0.43935(2) 0.66257(12) 0.43418(6) 0.0233(3) Uani 1 1 d . . . . .
F7 F 0.45376(5) 0.7249(5) 0.38544(19) 0.0838(15) Uani 1 1 d . . . . .
F8 F 0.43646(5) 0.7957(3) 0.47065(19) 0.0677(12) Uani 1 1 d . . . . .
F9 F 0.44182(5) 0.5255(4) 0.39830(18) 0.0646(11) Uani 1 1 d . . . . .
F10 F 0.42487(4) 0.5949(3) 0.48207(15) 0.0428(8) Uani 1 1 d . . . . .
F11 F 0.45610(4) 0.6261(3) 0.48568(15) 0.0415(8) Uani 1 1 d . . . . .
F12 F 0.42240(4) 0.6980(3) 0.38336(14) 0.0366(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.896(3) . ?
Co1 N4 1.899(3) . ?
Co1 N2 1.915(3) . ?
Co1 N1 1.918(3) . ?
Co1 O1 2.241(3) . ?
O1 C34 1.446(5) . ?
O1 C37 1.451(5) . ?
N1 C19 1.341(5) . ?
N1 C1 1.394(5) . ?
N2 C9 1.345(5) . ?
N2 C2 1.377(5) . ?
N3 C13 1.354(5) . ?
N3 C10 1.383(5) . ?
N4 C15 1.347(5) . ?
N4 C18 1.382(5) . ?
N5 C1 1.299(5) . ?
N5 C25 1.370(5) . ?
N6 C2 1.303(5) . ?
N6 C3 1.378(5) . ?
N7 C10 1.294(5) . ?
N7 C9 1.365(5) . ?
N8 C18 1.297(5) . ?
N8 C19 1.367(5) . ?
C1 C2 1.476(6) . ?
C3 C8 1.406(6) . ?
C3 C4 1.410(6) . ?
C4 C5 1.373(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.439(6) . ?
C10 C11 1.512(5) . ?
C11 C26 1.509(6) . ?
C11 C27 1.543(6) . ?
C11 C12 1.567(6) . ?
C12 C13 1.512(6) . ?
C12 C29 1.521(6) . ?
C12 C28 1.541(6) . ?
C13 C14 1.385(6) . ?
C14 C15 1.388(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.519(6) . ?
C16 C30 1.528(6) . ?
C16 C31 1.549(6) . ?
C16 C17 1.554(6) . ?
C17 C18 1.509(6) . ?
C17 C33 1.522(6) . ?
C17 C32 1.539(6) . ?
C19 C20 1.432(5) . ?
C20 C21 1.410(6) . ?
C20 C25 1.418(6) . ?
C21 C22 1.375(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.408(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(6) . ?
C24 H24 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.521(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.537(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.512(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
O3 C75 1.356(9) . ?
O3 C75 1.356(9) 2_656 ?
C75 C76 1.516(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C76 1.483(13) 2_656 ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
Co2 N11 1.887(3) . ?
Co2 N12 1.898(3) . ?
Co2 N9 1.914(3) . ?
Co2 N10 1.920(3) . ?
Co2 O2 2.232(3) . ?
O2 C74 1.440(5) . ?
O2 C71 1.443(5) . ?
N9 C56 1.346(5) . ?
N9 C38 1.380(5) . ?
N10 C46 1.348(5) . ?
N10 C39 1.376(5) . ?
N11 C50 1.349(5) . ?
N11 C47 1.389(5) . ?
N12 C52 1.350(5) . ?
N12 C55 1.380(5) . ?
N13 C38 1.300(5) . ?
N13 C62 1.381(5) . ?
N14 C39 1.300(5) . ?
N14 C40 1.373(5) . ?
N15 C47 1.286(5) . ?
N15 C46 1.366(5) . ?
N16 C55 1.293(5) . ?
N16 C56 1.360(5) . ?
C38 C39 1.491(6) . ?
C40 C45 1.411(6) . ?
C40 C41 1.414(6) . ?
C41 C42 1.372(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.402(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.359(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.416(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.430(6) . ?
C47 C48 1.517(5) . ?
C48 C64 1.525(6) . ?
C48 C63 1.545(6) . ?
C48 C49 1.549(6) . ?
C49 C65 1.525(6) . ?
C49 C50 1.531(5) . ?
C49 C66 1.548(6) . ?
C50 C51 1.379(6) . ?
C51 C52 1.391(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.513(6) . ?
C53 C68 1.521(6) . ?
C53 C54 1.550(6) . ?
C53 C67 1.552(6) . ?
C54 C69 1.504(6) . ?
C54 C55 1.529(5) . ?
C54 C70 1.544(6) . ?
C56 C57 1.431(6) . ?
C57 C62 1.408(6) . ?
C57 C58 1.415(6) . ?
C58 C59 1.378(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.398(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.371(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.406(6) . ?
C61 H61 0.9500 . ?
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 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.507(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.517(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.483(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
P1 F1 1.569(10) . ?
P1 F6 1.573(10) . ?
P1 F3 1.581(11) . ?
P1 F5 1.582(11) . ?
P1 F2 1.594(10) . ?
P1 F4 1.608(10) . ?
P1A F6A 1.566(11) . ?
P1A F3A 1.568(11) . ?
P1A F1A 1.569(11) . ?
P1A F2A 1.578(11) . ?
P1A F5A 1.581(13) . ?
P1A F4A 1.610(10) . ?
P1B F2B 1.567(10) . ?
P1B F6B 1.577(11) . ?
P1B F1B 1.579(12) . ?
P1B F5B 1.580(11) . ?
P1B F3B 1.582(11) . ?
P1B F4B 1.611(10) . ?
P2 F8 1.570(3) . ?
P2 F7 1.579(3) . ?
P2 F10 1.594(3) . ?
P2 F9 1.596(4) . ?
P2 F12 1.600(3) . ?
P2 F11 1.601(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N4 92.53(14) . . ?
N3 Co1 N2 91.27(14) . . ?
N4 Co1 N2 174.96(14) . . ?
N3 Co1 N1 174.68(14) . . ?
N4 Co1 N1 91.54(14) . . ?
N2 Co1 N1 84.48(14) . . ?
N3 Co1 O1 93.40(13) . . ?
N4 Co1 O1 91.95(13) . . ?
N2 Co1 O1 91.12(12) . . ?
N1 Co1 O1 89.89(12) . . ?
C34 O1 C37 107.5(3) . . ?
C34 O1 Co1 121.7(2) . . ?
C37 O1 Co1 119.6(2) . . ?
C19 N1 C1 117.2(3) . . ?
C19 N1 Co1 128.5(3) . . ?
C1 N1 Co1 114.2(3) . . ?
C9 N2 C2 117.5(3) . . ?
C9 N2 Co1 128.0(3) . . ?
C2 N2 Co1 114.4(3) . . ?
C13 N3 C10 107.8(3) . . ?
C13 N3 Co1 127.8(3) . . ?
C10 N3 Co1 124.4(3) . . ?
C15 N4 C18 108.9(3) . . ?
C15 N4 Co1 127.3(3) . . ?
C18 N4 Co1 123.8(3) . . ?
C1 N5 C25 117.3(3) . . ?
C2 N6 C3 117.0(3) . . ?
C10 N7 C9 123.7(4) . . ?
C18 N8 C19 124.0(4) . . ?
N5 C1 N1 126.8(4) . . ?
N5 C1 C2 120.4(3) . . ?
N1 C1 C2 112.8(3) . . ?
N6 C2 N2 127.0(4) . . ?
N6 C2 C1 119.0(3) . . ?
N2 C2 C1 114.0(3) . . ?
N6 C3 C8 121.0(4) . . ?
N6 C3 C4 118.9(4) . . ?
C8 C3 C4 120.1(4) . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 118.9(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C3 C8 C7 119.8(4) . . ?
C3 C8 C9 117.8(4) . . ?
C7 C8 C9 122.4(4) . . ?
N2 C9 N7 123.9(4) . . ?
N2 C9 C8 119.7(4) . . ?
N7 C9 C8 116.4(4) . . ?
N7 C10 N3 128.4(4) . . ?
N7 C10 C11 120.1(4) . . ?
N3 C10 C11 111.3(3) . . ?
C26 C11 C10 113.9(4) . . ?
C26 C11 C27 109.0(4) . . ?
C10 C11 C27 105.7(3) . . ?
C26 C11 C12 116.3(4) . . ?
C10 C11 C12 100.2(3) . . ?
C27 C11 C12 111.1(4) . . ?
C13 C12 C29 115.1(4) . . ?
C13 C12 C28 106.1(3) . . ?
C29 C12 C28 109.0(4) . . ?
C13 C12 C11 100.1(3) . . ?
C29 C12 C11 115.6(4) . . ?
C28 C12 C11 110.3(4) . . ?
N3 C13 C14 123.5(4) . . ?
N3 C13 C12 112.2(4) . . ?
C14 C13 C12 124.2(4) . . ?
C13 C14 C15 124.5(4) . . ?
C13 C14 H14 117.8 . . ?
C15 C14 H14 117.8 . . ?
N4 C15 C14 124.2(4) . . ?
N4 C15 C16 112.2(3) . . ?
C14 C15 C16 123.6(4) . . ?
C15 C16 C30 113.4(3) . . ?
C15 C16 C31 106.7(3) . . ?
C30 C16 C31 108.4(3) . . ?
C15 C16 C17 100.8(3) . . ?
C30 C16 C17 114.9(4) . . ?
C31 C16 C17 112.2(3) . . ?
C18 C17 C33 113.0(3) . . ?
C18 C17 C32 104.4(3) . . ?
C33 C17 C32 110.5(3) . . ?
C18 C17 C16 101.7(3) . . ?
C33 C17 C16 115.7(3) . . ?
C32 C17 C16 110.6(3) . . ?
N8 C18 N4 128.8(4) . . ?
N8 C18 C17 120.0(4) . . ?
N4 C18 C17 110.9(3) . . ?
N1 C19 N8 123.1(3) . . ?
N1 C19 C20 120.0(4) . . ?
N8 C19 C20 116.9(4) . . ?
C21 C20 C25 119.4(4) . . ?
C21 C20 C19 122.8(4) . . ?
C25 C20 C19 117.7(4) . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
N5 C25 C24 119.4(4) . . ?
N5 C25 C20 120.9(4) . . ?
C24 C25 C20 119.7(4) . . ?
C11 C26 H26A 109.5 . . ?
C11 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C11 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C28 H28A 109.5 . . ?
C12 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C12 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 H29A 109.5 . . ?
C12 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C12 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C30 H30A 109.5 . . ?
C16 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C16 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C31 H31A 109.5 . . ?
C16 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C16 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C32 H32A 109.5 . . ?
C17 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C17 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 H33A 109.5 . . ?
C17 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C17 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 C35 107.1(3) . . ?
O1 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
O1 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
C34 C35 C36 104.3(3) . . ?
C34 C35 H35A 110.9 . . ?
C36 C35 H35A 110.9 . . ?
C34 C35 H35B 110.9 . . ?
C36 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
C37 C36 C35 103.1(3) . . ?
C37 C36 H36A 111.1 . . ?
C35 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C35 C36 H36B 111.1 . . ?
H36A C36 H36B 109.1 . . ?
O1 C37 C36 103.6(3) . . ?
O1 C37 H37A 111.0 . . ?
C36 C37 H37A 111.0 . . ?
O1 C37 H37B 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
C75 O3 C75 106.4(10) . 2_656 ?
O3 C75 C76 110.9(7) . . ?
O3 C75 H75A 109.5 . . ?
C76 C75 H75A 109.5 . . ?
O3 C75 H75B 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C76 C76 C75 100.1(4) 2_656 . ?
C76 C76 H76A 111.8 2_656 . ?
C75 C76 H76A 111.8 . . ?
C76 C76 H76B 111.8 2_656 . ?
C75 C76 H76B 111.8 . . ?
H76A C76 H76B 109.5 . . ?
N11 Co2 N12 92.11(14) . . ?
N11 Co2 N9 175.31(14) . . ?
N12 Co2 N9 91.83(14) . . ?
N11 Co2 N10 91.71(14) . . ?
N12 Co2 N10 174.20(14) . . ?
N9 Co2 N10 84.16(14) . . ?
N11 Co2 O2 92.42(13) . . ?
N12 Co2 O2 91.53(12) . . ?
N9 Co2 O2 90.01(12) . . ?
N10 Co2 O2 92.67(13) . . ?
C74 O2 C71 108.5(3) . . ?
C74 O2 Co2 123.0(2) . . ?
C71 O2 Co2 119.9(2) . . ?
C56 N9 C38 117.5(3) . . ?
C56 N9 Co2 127.7(3) . . ?
C38 N9 Co2 114.8(3) . . ?
C46 N10 C39 117.2(3) . . ?
C46 N10 Co2 127.9(3) . . ?
C39 N10 Co2 114.9(3) . . ?
C50 N11 C47 108.8(3) . . ?
C50 N11 Co2 127.3(3) . . ?
C47 N11 Co2 123.9(3) . . ?
C52 N12 C55 108.4(3) . . ?
C52 N12 Co2 128.0(3) . . ?
C55 N12 Co2 123.6(3) . . ?
C38 N13 C62 116.5(3) . . ?
C39 N14 C40 116.7(4) . . ?
C47 N15 C46 123.8(4) . . ?
C55 N16 C56 124.0(4) . . ?
N13 C38 N9 127.5(4) . . ?
N13 C38 C39 119.3(4) . . ?
N9 C38 C39 113.2(3) . . ?
N14 C39 N10 127.4(4) . . ?
N14 C39 C38 119.7(4) . . ?
N10 C39 C38 112.9(3) . . ?
N14 C40 C45 121.2(4) . . ?
N14 C40 C41 119.3(4) . . ?
C45 C40 C41 119.5(4) . . ?
C42 C41 C40 119.5(4) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 120.7(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 121.2(4) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 119.6(4) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C40 C45 C44 119.5(4) . . ?
C40 C45 C46 117.6(4) . . ?
C44 C45 C46 122.9(4) . . ?
N10 C46 N15 123.3(4) . . ?
N10 C46 C45 119.9(4) . . ?
N15 C46 C45 116.8(4) . . ?
N15 C47 N11 129.1(4) . . ?
N15 C47 C48 120.8(4) . . ?
N11 C47 C48 110.0(3) . . ?
C47 C48 C64 112.9(3) . . ?
C47 C48 C63 105.6(3) . . ?
C64 C48 C63 109.7(4) . . ?
C47 C48 C49 101.0(3) . . ?
C64 C48 C49 115.6(4) . . ?
C63 C48 C49 111.4(3) . . ?
C65 C49 C50 114.6(3) . . ?
C65 C49 C66 108.8(4) . . ?
C50 C49 C66 106.5(3) . . ?
C65 C49 C48 115.9(4) . . ?
C50 C49 C48 99.8(3) . . ?
C66 C49 C48 110.7(3) . . ?
N11 C50 C51 124.6(4) . . ?
N11 C50 C49 110.9(3) . . ?
C51 C50 C49 124.5(4) . . ?
C50 C51 C52 123.7(4) . . ?
C50 C51 H51 118.2 . . ?
C52 C51 H51 118.2 . . ?
N12 C52 C51 123.3(4) . . ?
N12 C52 C53 112.3(3) . . ?
C51 C52 C53 124.4(4) . . ?
C52 C53 C68 115.6(4) . . ?
C52 C53 C54 100.5(3) . . ?
C68 C53 C54 116.2(4) . . ?
C52 C53 C67 105.7(4) . . ?
C68 C53 C67 107.7(4) . . ?
C54 C53 C67 110.7(3) . . ?
C69 C54 C55 112.7(3) . . ?
C69 C54 C70 108.8(4) . . ?
C55 C54 C70 106.1(3) . . ?
C69 C54 C53 116.7(4) . . ?
C55 C54 C53 100.8(3) . . ?
C70 C54 C53 111.0(4) . . ?
N16 C55 N12 128.9(4) . . ?
N16 C55 C54 120.4(3) . . ?
N12 C55 C54 110.6(3) . . ?
N9 C56 N16 123.7(4) . . ?
N9 C56 C57 119.3(4) . . ?
N16 C56 C57 117.0(4) . . ?
C62 C57 C58 119.6(4) . . ?
C62 C57 C56 118.4(4) . . ?
C58 C57 C56 122.0(4) . . ?
C59 C58 C57 119.1(4) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C58 C59 C60 121.0(4) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C61 C60 C59 120.7(4) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 119.7(4) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
N13 C62 C61 119.3(4) . . ?
N13 C62 C57 120.9(4) . . ?
C61 C62 C57 119.9(4) . . ?
C48 C63 H63A 109.5 . . ?
C48 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C48 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C48 C64 H64A 109.5 . . ?
C48 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C48 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C49 C65 H65A 109.5 . . ?
C49 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C49 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C49 C66 H66A 109.5 . . ?
C49 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C49 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C53 C67 H67A 109.5 . . ?
C53 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C53 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C53 C68 H68A 109.5 . . ?
C53 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C53 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C54 C69 H69A 109.5 . . ?
C54 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C54 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C54 C70 H70A 109.5 . . ?
C54 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C54 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O2 C71 C72 105.4(4) . . ?
O2 C71 H71A 110.7 . . ?
C72 C71 H71A 110.7 . . ?
O2 C71 H71B 110.7 . . ?
C72 C71 H71B 110.7 . . ?
H71A C71 H71B 108.8 . . ?
C71 C72 C73 101.4(4) . . ?
C71 C72 H72A 111.5 . . ?
C73 C72 H72A 111.5 . . ?
C71 C72 H72B 111.5 . . ?
C73 C72 H72B 111.5 . . ?
H72A C72 H72B 109.3 . . ?
C74 C73 C72 105.1(4) . . ?
C74 C73 H73A 110.7 . . ?
C72 C73 H73A 110.7 . . ?
C74 C73 H73B 110.7 . . ?
C72 C73 H73B 110.7 . . ?
H73A C73 H73B 108.8 . . ?
O2 C74 C73 107.3(4) . . ?
O2 C74 H74A 110.3 . . ?
C73 C74 H74A 110.3 . . ?
O2 C74 H74B 110.3 . . ?
C73 C74 H74B 110.3 . . ?
H74A C74 H74B 108.5 . . ?
F1 P1 F6 177.1(8) . . ?
F1 P1 F3 91.8(7) . . ?
F6 P1 F3 91.0(7) . . ?
F1 P1 F5 86.4(7) . . ?
F6 P1 F5 92.9(8) . . ?
F3 P1 F5 89.1(7) . . ?
F1 P1 F2 102.3(8) . . ?
F6 P1 F2 78.3(7) . . ?
F3 P1 F2 90.7(8) . . ?
F5 P1 F2 171.2(9) . . ?
F1 P1 F4 88.0(6) . . ?
F6 P1 F4 89.2(6) . . ?
F3 P1 F4 177.7(9) . . ?
F5 P1 F4 88.6(7) . . ?
F2 P1 F4 91.6(7) . . ?
F6A P1A F3A 92.9(8) . . ?
F6A P1A F1A 93.8(8) . . ?
F3A P1A F1A 92.8(8) . . ?
F6A P1A F2A 83.6(7) . . ?
F3A P1A F2A 88.7(7) . . ?
F1A P1A F2A 177.1(9) . . ?
F6A P1A F5A 173.8(10) . . ?
F3A P1A F5A 93.1(9) . . ?
F1A P1A F5A 84.3(8) . . ?
F2A P1A F5A 98.1(8) . . ?
F6A P1A F4A 88.2(7) . . ?
F3A P1A F4A 177.8(9) . . ?
F1A P1A F4A 89.0(7) . . ?
F2A P1A F4A 89.6(7) . . ?
F5A P1A F4A 85.8(9) . . ?
F2B P1B F6B 78.4(7) . . ?
F2B P1B F1B 97.5(8) . . ?
F6B P1B F1B 175.6(10) . . ?
F2B P1B F5B 172.4(9) . . ?
F6B P1B F5B 94.4(8) . . ?
F1B P1B F5B 89.8(8) . . ?
F2B P1B F3B 86.9(8) . . ?
F6B P1B F3B 96.0(8) . . ?
F1B P1B F3B 85.1(8) . . ?
F5B P1B F3B 91.3(8) . . ?
F2B P1B F4B 92.5(8) . . ?
F6B P1B F4B 88.3(7) . . ?
F1B P1B F4B 90.5(8) . . ?
F5B P1B F4B 89.8(7) . . ?
F3B P1B F4B 175.4(10) . . ?
F8 P2 F7 92.0(3) . . ?
F8 P2 F10 90.0(2) . . ?
F7 P2 F10 178.0(2) . . ?
F8 P2 F9 178.4(2) . . ?
F7 P2 F9 89.7(2) . . ?
F10 P2 F9 88.3(2) . . ?
F8 P2 F12 89.61(17) . . ?
F7 P2 F12 90.17(17) . . ?
F10 P2 F12 89.77(16) . . ?
F9 P2 F12 90.20(18) . . ?
F8 P2 F11 90.41(17) . . ?
F7 P2 F11 90.65(18) . . ?
F10 P2 F11 89.41(16) . . ?
F9 P2 F11 89.75(18) . . ?
F12 P2 F11 179.18(18) . . ?

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
N4 Co1 N3 C13 -1.8(4) . . . . ?
N2 Co1 N3 C13 174.9(4) . . . . ?
O1 Co1 N3 C13 -93.9(3) . . . . ?
N4 Co1 N3 C10 176.2(3) . . . . ?
N2 Co1 N3 C10 -7.1(3) . . . . ?
O1 Co1 N3 C10 84.1(3) . . . . ?
N3 Co1 N4 C15 -2.5(3) . . . . ?
N1 Co1 N4 C15 -179.1(3) . . . . ?
O1 Co1 N4 C15 91.0(3) . . . . ?
N3 Co1 N4 C18 174.2(3) . . . . ?
N1 Co1 N4 C18 -2.3(3) . . . . ?
O1 Co1 N4 C18 -92.3(3) . . . . ?
C25 N5 C1 N1 1.4(6) . . . . ?
C25 N5 C1 C2 -179.5(3) . . . . ?
C19 N1 C1 N5 -2.3(6) . . . . ?
Co1 N1 C1 N5 175.7(3) . . . . ?
C19 N1 C1 C2 178.6(3) . . . . ?
Co1 N1 C1 C2 -3.4(4) . . . . ?
C3 N6 C2 N2 1.8(6) . . . . ?
C3 N6 C2 C1 -177.1(3) . . . . ?
C9 N2 C2 N6 -1.7(6) . . . . ?
Co1 N2 C2 N6 -178.2(3) . . . . ?
C9 N2 C2 C1 177.3(3) . . . . ?
Co1 N2 C2 C1 0.8(4) . . . . ?
N5 C1 C2 N6 1.6(6) . . . . ?
N1 C1 C2 N6 -179.2(3) . . . . ?
N5 C1 C2 N2 -177.4(3) . . . . ?
N1 C1 C2 N2 1.7(5) . . . . ?
C2 N6 C3 C8 -0.1(6) . . . . ?
C2 N6 C3 C4 178.4(4) . . . . ?
N6 C3 C4 C5 -176.7(4) . . . . ?
C8 C3 C4 C5 1.8(6) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C4 C5 C6 C7 -1.9(7) . . . . ?
C5 C6 C7 C8 1.2(7) . . . . ?
N6 C3 C8 C7 176.0(4) . . . . ?
C4 C3 C8 C7 -2.5(6) . . . . ?
N6 C3 C8 C9 -1.6(6) . . . . ?
C4 C3 C8 C9 179.9(4) . . . . ?
C6 C7 C8 C3 1.0(6) . . . . ?
C6 C7 C8 C9 178.5(4) . . . . ?
C2 N2 C9 N7 -177.3(4) . . . . ?
Co1 N2 C9 N7 -1.3(6) . . . . ?
C2 N2 C9 C8 -0.3(5) . . . . ?
Co1 N2 C9 C8 175.7(3) . . . . ?
C10 N7 C9 N2 -2.2(6) . . . . ?
C10 N7 C9 C8 -179.3(4) . . . . ?
C3 C8 C9 N2 1.8(6) . . . . ?
C7 C8 C9 N2 -175.7(4) . . . . ?
C3 C8 C9 N7 179.0(4) . . . . ?
C7 C8 C9 N7 1.5(6) . . . . ?
C9 N7 C10 N3 -0.6(7) . . . . ?
C9 N7 C10 C11 174.1(4) . . . . ?
C13 N3 C10 N7 -175.1(4) . . . . ?
Co1 N3 C10 N7 6.5(6) . . . . ?
C13 N3 C10 C11 9.8(5) . . . . ?
Co1 N3 C10 C11 -168.6(3) . . . . ?
N7 C10 C11 C26 35.5(6) . . . . ?
N3 C10 C11 C26 -149.0(4) . . . . ?
N7 C10 C11 C27 -84.2(5) . . . . ?
N3 C10 C11 C27 91.4(4) . . . . ?
N7 C10 C11 C12 160.4(4) . . . . ?
N3 C10 C11 C12 -24.1(4) . . . . ?
C26 C11 C12 C13 150.0(4) . . . . ?
C10 C11 C12 C13 26.8(4) . . . . ?
C27 C11 C12 C13 -84.5(4) . . . . ?
C26 C11 C12 C29 -85.7(5) . . . . ?
C10 C11 C12 C29 151.0(4) . . . . ?
C27 C11 C12 C29 39.7(5) . . . . ?
C26 C11 C12 C28 38.5(5) . . . . ?
C10 C11 C12 C28 -84.7(4) . . . . ?
C27 C11 C12 C28 164.0(3) . . . . ?
C10 N3 C13 C14 -173.2(4) . . . . ?
Co1 N3 C13 C14 5.1(6) . . . . ?
C10 N3 C13 C12 10.3(5) . . . . ?
Co1 N3 C13 C12 -171.4(3) . . . . ?
C29 C12 C13 N3 -149.1(4) . . . . ?
C28 C12 C13 N3 90.2(4) . . . . ?
C11 C12 C13 N3 -24.5(4) . . . . ?
C29 C12 C13 C14 34.4(6) . . . . ?
C28 C12 C13 C14 -86.3(5) . . . . ?
C11 C12 C13 C14 159.0(4) . . . . ?
N3 C13 C14 C15 -4.2(7) . . . . ?
C12 C13 C14 C15 171.9(4) . . . . ?
C18 N4 C15 C14 -173.3(4) . . . . ?
Co1 N4 C15 C14 3.8(6) . . . . ?
C18 N4 C15 C16 8.0(4) . . . . ?
Co1 N4 C15 C16 -174.8(3) . . . . ?
C13 C14 C15 N4 -0.3(7) . . . . ?
C13 C14 C15 C16 178.1(4) . . . . ?
N4 C15 C16 C30 -143.2(4) . . . . ?
C14 C15 C16 C30 38.2(6) . . . . ?
N4 C15 C16 C31 97.5(4) . . . . ?
C14 C15 C16 C31 -81.2(5) . . . . ?
N4 C15 C16 C17 -19.8(4) . . . . ?
C14 C15 C16 C17 161.5(4) . . . . ?
C15 C16 C17 C18 22.1(4) . . . . ?
C30 C16 C17 C18 144.5(4) . . . . ?
C31 C16 C17 C18 -91.1(4) . . . . ?
C15 C16 C17 C33 145.0(3) . . . . ?
C30 C16 C17 C33 -92.6(4) . . . . ?
C31 C16 C17 C33 31.8(5) . . . . ?
C15 C16 C17 C32 -88.3(4) . . . . ?
C30 C16 C17 C32 34.0(5) . . . . ?
C31 C16 C17 C32 158.5(3) . . . . ?
C19 N8 C18 N4 -3.0(7) . . . . ?
C19 N8 C18 C17 170.8(4) . . . . ?
C15 N4 C18 N8 -177.4(4) . . . . ?
Co1 N4 C18 N8 5.3(6) . . . . ?
C15 N4 C18 C17 8.3(4) . . . . ?
Co1 N4 C18 C17 -169.0(3) . . . . ?
C33 C17 C18 N8 40.4(5) . . . . ?
C32 C17 C18 N8 -79.7(4) . . . . ?
C16 C17 C18 N8 165.1(4) . . . . ?
C33 C17 C18 N4 -144.7(3) . . . . ?
C32 C17 C18 N4 95.1(4) . . . . ?
C16 C17 C18 N4 -20.0(4) . . . . ?
C1 N1 C19 N8 -177.5(3) . . . . ?
Co1 N1 C19 N8 4.9(6) . . . . ?
C1 N1 C19 C20 1.2(5) . . . . ?
Co1 N1 C19 C20 -176.4(3) . . . . ?
C18 N8 C19 N1 -2.4(6) . . . . ?
C18 N8 C19 C20 178.9(4) . . . . ?
N1 C19 C20 C21 -179.6(4) . . . . ?
N8 C19 C20 C21 -0.8(6) . . . . ?
N1 C19 C20 C25 0.4(6) . . . . ?
N8 C19 C20 C25 179.1(3) . . . . ?
C25 C20 C21 C22 0.3(6) . . . . ?
C19 C20 C21 C22 -179.7(4) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C1 N5 C25 C24 179.7(4) . . . . ?
C1 N5 C25 C20 0.4(6) . . . . ?
C23 C24 C25 N5 -178.8(4) . . . . ?
C23 C24 C25 C20 0.6(6) . . . . ?
C21 C20 C25 N5 178.7(4) . . . . ?
C19 C20 C25 N5 -1.2(6) . . . . ?
C21 C20 C25 C24 -0.6(6) . . . . ?
C19 C20 C25 C24 179.4(4) . . . . ?
C37 O1 C34 C35 -21.4(5) . . . . ?
Co1 O1 C34 C35 -164.9(3) . . . . ?
O1 C34 C35 C36 -2.2(5) . . . . ?
C34 C35 C36 C37 23.6(4) . . . . ?
C34 O1 C37 C36 36.6(4) . . . . ?
Co1 O1 C37 C36 -179.0(2) . . . . ?
C35 C36 C37 O1 -36.6(4) . . . . ?
C75 O3 C75 C76 11.4(4) 2_656 . . . ?
O3 C75 C76 C76 -29.0(10) . . . 2_656 ?
N12 Co2 N11 C50 6.9(3) . . . . ?
N10 Co2 N11 C50 -177.4(3) . . . . ?
O2 Co2 N11 C50 -84.7(3) . . . . ?
N12 Co2 N11 C47 -173.4(3) . . . . ?
N10 Co2 N11 C47 2.2(3) . . . . ?
O2 Co2 N11 C47 94.9(3) . . . . ?
N11 Co2 N12 C52 2.4(3) . . . . ?
N9 Co2 N12 C52 -175.0(3) . . . . ?
O2 Co2 N12 C52 94.9(3) . . . . ?
N11 Co2 N12 C55 -177.3(3) . . . . ?
N9 Co2 N12 C55 5.3(3) . . . . ?
O2 Co2 N12 C55 -84.8(3) . . . . ?
C62 N13 C38 N9 0.9(6) . . . . ?
C62 N13 C38 C39 -180.0(4) . . . . ?
C56 N9 C38 N13 -0.3(6) . . . . ?
Co2 N9 C38 N13 178.8(3) . . . . ?
C56 N9 C38 C39 -179.5(3) . . . . ?
Co2 N9 C38 C39 -0.4(4) . . . . ?
C40 N14 C39 N10 0.8(6) . . . . ?
C40 N14 C39 C38 -179.7(4) . . . . ?
C46 N10 C39 N14 0.1(6) . . . . ?
Co2 N10 C39 N14 -176.6(3) . . . . ?
C46 N10 C39 C38 -179.4(3) . . . . ?
Co2 N10 C39 C38 3.9(4) . . . . ?
N13 C38 C39 N14 -1.1(6) . . . . ?
N9 C38 C39 N14 178.1(4) . . . . ?
N13 C38 C39 N10 178.5(4) . . . . ?
N9 C38 C39 N10 -2.3(5) . . . . ?
C39 N14 C40 C45 -0.3(6) . . . . ?
C39 N14 C40 C41 179.8(4) . . . . ?
N14 C40 C41 C42 -179.1(4) . . . . ?
C45 C40 C41 C42 0.9(6) . . . . ?
C40 C41 C42 C43 -0.7(6) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C42 C43 C44 C45 0.0(7) . . . . ?
N14 C40 C45 C44 179.4(4) . . . . ?
C41 C40 C45 C44 -0.6(6) . . . . ?
N14 C40 C45 C46 -1.1(6) . . . . ?
C41 C40 C45 C46 178.9(4) . . . . ?
C43 C44 C45 C40 0.2(6) . . . . ?
C43 C44 C45 C46 -179.3(4) . . . . ?
C39 N10 C46 N15 177.3(4) . . . . ?
Co2 N10 C46 N15 -6.5(6) . . . . ?
C39 N10 C46 C45 -1.5(6) . . . . ?
Co2 N10 C46 C45 174.7(3) . . . . ?
C47 N15 C46 N10 5.2(6) . . . . ?
C47 N15 C46 C45 -176.0(4) . . . . ?
C40 C45 C46 N10 2.0(6) . . . . ?
C44 C45 C46 N10 -178.5(4) . . . . ?
C40 C45 C46 N15 -176.9(4) . . . . ?
C44 C45 C46 N15 2.6(6) . . . . ?
C46 N15 C47 N11 0.3(7) . . . . ?
C46 N15 C47 C48 -175.4(4) . . . . ?
C50 N11 C47 N15 175.7(4) . . . . ?
Co2 N11 C47 N15 -4.0(6) . . . . ?
C50 N11 C47 C48 -8.2(4) . . . . ?
Co2 N11 C47 C48 172.1(3) . . . . ?
N15 C47 C48 C64 -35.0(5) . . . . ?
N11 C47 C48 C64 148.5(4) . . . . ?
N15 C47 C48 C63 84.9(5) . . . . ?
N11 C47 C48 C63 -91.6(4) . . . . ?
N15 C47 C48 C49 -159.0(4) . . . . ?
N11 C47 C48 C49 24.6(4) . . . . ?
C47 C48 C49 C65 -152.4(4) . . . . ?
C64 C48 C49 C65 85.5(5) . . . . ?
C63 C48 C49 C65 -40.6(5) . . . . ?
C47 C48 C49 C50 -28.8(4) . . . . ?
C64 C48 C49 C50 -150.9(3) . . . . ?
C63 C48 C49 C50 83.0(4) . . . . ?
C47 C48 C49 C66 83.2(4) . . . . ?
C64 C48 C49 C66 -39.0(5) . . . . ?
C63 C48 C49 C66 -165.1(3) . . . . ?
C47 N11 C50 C51 169.8(4) . . . . ?
Co2 N11 C50 C51 -10.5(6) . . . . ?
C47 N11 C50 C49 -12.7(4) . . . . ?
Co2 N11 C50 C49 167.0(3) . . . . ?
C65 C49 C50 N11 151.7(4) . . . . ?
C66 C49 C50 N11 -88.1(4) . . . . ?
C48 C49 C50 N11 27.1(4) . . . . ?
C65 C49 C50 C51 -30.8(6) . . . . ?
C66 C49 C50 C51 89.5(5) . . . . ?
C48 C49 C50 C51 -155.4(4) . . . . ?
N11 C50 C51 C52 3.3(7) . . . . ?
C49 C50 C51 C52 -173.9(4) . . . . ?
C55 N12 C52 C51 170.8(4) . . . . ?
Co2 N12 C52 C51 -8.9(6) . . . . ?
C55 N12 C52 C53 -10.3(5) . . . . ?
Co2 N12 C52 C53 170.0(3) . . . . ?
C50 C51 C52 N12 6.7(7) . . . . ?
C50 C51 C52 C53 -172.1(4) . . . . ?
N12 C52 C53 C68 149.6(4) . . . . ?
C51 C52 C53 C68 -31.5(6) . . . . ?
N12 C52 C53 C54 23.8(4) . . . . ?
C51 C52 C53 C54 -157.4(4) . . . . ?
N12 C52 C53 C67 -91.4(4) . . . . ?
C51 C52 C53 C67 87.5(5) . . . . ?
C52 C53 C54 C69 -148.0(4) . . . . ?
C68 C53 C54 C69 86.6(5) . . . . ?
C67 C53 C54 C69 -36.6(5) . . . . ?
C52 C53 C54 C55 -25.5(4) . . . . ?
C68 C53 C54 C55 -151.0(4) . . . . ?
C67 C53 C54 C55 85.9(4) . . . . ?
C52 C53 C54 C70 86.6(4) . . . . ?
C68 C53 C54 C70 -38.9(5) . . . . ?
C67 C53 C54 C70 -162.0(3) . . . . ?
C56 N16 C55 N12 -0.9(7) . . . . ?
C56 N16 C55 C54 -176.1(4) . . . . ?
C52 N12 C55 N16 175.8(4) . . . . ?
Co2 N12 C55 N16 -4.4(6) . . . . ?
C52 N12 C55 C54 -8.5(4) . . . . ?
Co2 N12 C55 C54 171.2(3) . . . . ?
C69 C54 C55 N16 -36.2(5) . . . . ?
C70 C54 C55 N16 82.8(5) . . . . ?
C53 C54 C55 N16 -161.4(4) . . . . ?
C69 C54 C55 N12 147.7(4) . . . . ?
C70 C54 C55 N12 -93.3(4) . . . . ?
C53 C54 C55 N12 22.5(4) . . . . ?
C38 N9 C56 N16 178.6(4) . . . . ?
Co2 N9 C56 N16 -0.4(6) . . . . ?
C38 N9 C56 C57 -0.1(5) . . . . ?
Co2 N9 C56 C57 -179.1(3) . . . . ?
C55 N16 C56 N9 3.4(6) . . . . ?
C55 N16 C56 C57 -177.9(4) . . . . ?
N9 C56 C57 C62 -0.1(6) . . . . ?
N16 C56 C57 C62 -178.9(4) . . . . ?
N9 C56 C57 C58 179.1(4) . . . . ?
N16 C56 C57 C58 0.3(6) . . . . ?
C62 C57 C58 C59 -0.9(6) . . . . ?
C56 C57 C58 C59 179.9(4) . . . . ?
C57 C58 C59 C60 -0.2(6) . . . . ?
C58 C59 C60 C61 1.4(7) . . . . ?
C59 C60 C61 C62 -1.4(7) . . . . ?
C38 N13 C62 C61 179.5(4) . . . . ?
C38 N13 C62 C57 -1.1(6) . . . . ?
C60 C61 C62 N13 179.7(4) . . . . ?
C60 C61 C62 C57 0.3(6) . . . . ?
C58 C57 C62 N13 -178.5(4) . . . . ?
C56 C57 C62 N13 0.7(6) . . . . ?
C58 C57 C62 C61 0.8(6) . . . . ?
C56 C57 C62 C61 -179.9(4) . . . . ?
C74 O2 C71 C72 25.2(5) . . . . ?
Co2 O2 C71 C72 173.9(3) . . . . ?
O2 C71 C72 C73 -34.5(5) . . . . ?
C71 C72 C73 C74 31.4(6) . . . . ?
C71 O2 C74 C73 -4.7(5) . . . . ?
Co2 O2 C74 C73 -152.3(4) . . . . ?
C72 C73 C74 O2 -17.4(6) . . . . ?


_shelxl_version_number           2014/6

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1495315'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_formula_moiety         'C74 H86 Co2 N16 Na2 O2'
_chemical_formula_sum            'C74 H86 Co2 N16 Na2 O2'
_chemical_formula_weight         1395.43
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   12.6857(8)
_cell_length_b                   14.0773(10)
_cell_length_c                   21.3596(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.336(2)
_cell_angle_gamma                90
_cell_volume                     3763.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9499
_cell_measurement_theta_min      2.1771
_cell_measurement_theta_max      25.7499
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark purple'

_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.044
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1468
_exptl_absorpt_coefficient_mu    0.507

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Philipp J. Altmann
scanspeed                           10 s per frame
dx                                  42 mm
2079 frames measured in 10 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            116385
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6647
# number of observed reflections (> n sig(I))
_reflns_number_gt                5650
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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., SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0601P)²+13.8126P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6647
_refine_ls_number_parameters     502
_refine_ls_number_restraints     137
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1697
_refine_ls_wR_factor_gt          0.1640
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.090

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.48899(4) 0.53533(4) 0.32558(2) 0.01645(16) Uani 1 1 d . . . . .
N1 N 0.5771(2) 0.4814(2) 0.39649(14) 0.0161(7) Uani 1 1 d . . . . .
C1 C 0.5212(3) 0.4344(3) 0.43865(17) 0.0170(8) Uani 1 1 d . . . . .
Na1 Na 0.43711(12) 0.34473(11) 0.55496(7) 0.0219(4) Uani 1 1 d . . . . .
O1 O 0.4763(3) 0.1911(2) 0.58649(15) 0.0370(8) Uani 1 1 d . . . . .
N2 N 0.3766(2) 0.4779(2) 0.36010(14) 0.0175(7) Uani 1 1 d . . . . .
C2 C 0.4090(3) 0.4315(3) 0.41780(17) 0.0172(8) Uani 1 1 d . . . . .
N3 N 0.3927(3) 0.5864(2) 0.25787(15) 0.0209(7) Uani 1 1 d . . . . .
C3 C 0.2394(3) 0.3818(3) 0.42744(18) 0.0211(8) Uani 1 1 d . . . . .
C4 C 0.1696(3) 0.3307(3) 0.4599(2) 0.0285(10) Uani 1 1 d . . . . .
H4 H 0.1960 0.3014 0.4994 0.034 Uiso 1 1 calc R U . . .
N4 N 0.6069(2) 0.5872(2) 0.29568(15) 0.0200(7) Uani 1 1 d . . . . .
C5 C 0.0625(3) 0.3231(4) 0.4343(2) 0.0344(11) Uani 1 1 d . . . . .
H5 H 0.0160 0.2879 0.4562 0.041 Uiso 1 1 calc R U . . .
N5 N 0.5642(2) 0.3926(2) 0.49364(14) 0.0182(7) Uani 1 1 d . . . . .
N6 N 0.3461(2) 0.3871(2) 0.45237(15) 0.0201(7) Uani 1 1 d . . . . .
C6 C 0.0224(3) 0.3663(4) 0.3768(2) 0.0341(11) Uani 1 1 d . . . . .
H6 H -0.0514 0.3606 0.3599 0.041 Uiso 1 1 calc R U . . .
C7 C 0.0885(3) 0.4173(3) 0.3443(2) 0.0291(10) Uani 1 1 d . . . . .
H7 H 0.0605 0.4468 0.3051 0.035 Uiso 1 1 calc R U . . .
N7 N 0.2282(3) 0.5205(3) 0.28169(16) 0.0251(8) Uani 1 1 d . . . . .
C8 C 0.1982(3) 0.4257(3) 0.36919(18) 0.0216(9) Uani 1 1 d . . . . .
N8 N 0.7490(2) 0.5237(3) 0.37406(15) 0.0210(7) Uani 1 1 d . . . . .
C9 C 0.2711(3) 0.4766(3) 0.33675(18) 0.0198(8) Uani 1 1 d . . . . .
C10 C 0.2846(3) 0.5693(3) 0.2475(2) 0.0272(9) Uani 1 1 d . . . . .
C11 C 0.2328(2) 0.60340(18) 0.18112(14) 0.0309(6) Uani 0.739(5) 1 d D U P A 1
C12 C 0.3146(2) 0.68015(17) 0.16782(12) 0.0309(6) Uani 0.739(5) 1 d D U P A 1
C26 C 0.2260(4) 0.5181(2) 0.13477(18) 0.0309(6) Uani 0.739(5) 1 d D U P A 1
H26A H 0.1878 0.5374 0.0931 0.046 Uiso 0.739(5) 1 calc R U P A 1
H26B H 0.1876 0.4657 0.1512 0.046 Uiso 0.739(5) 1 calc R U P A 1
H26C H 0.2983 0.4972 0.1307 0.046 Uiso 0.739(5) 1 calc R U P A 1
C27 C 0.1191(2) 0.6392(3) 0.1826(2) 0.0309(6) Uani 0.739(5) 1 d D U P A 1
H27A H 0.0904 0.6682 0.1417 0.046 Uiso 0.739(5) 1 calc R U P A 1
H27B H 0.1205 0.6865 0.2164 0.046 Uiso 0.739(5) 1 calc R U P A 1
H27C H 0.0736 0.5858 0.1907 0.046 Uiso 0.739(5) 1 calc R U P A 1
C28 C 0.3270(4) 0.6896(3) 0.09736(12) 0.0309(6) Uani 0.739(5) 1 d D U P A 1
H28A H 0.3779 0.7404 0.0928 0.046 Uiso 0.739(5) 1 calc R U P A 1
H28B H 0.2575 0.7047 0.0720 0.046 Uiso 0.739(5) 1 calc R U P A 1
H28C H 0.3534 0.6295 0.0826 0.046 Uiso 0.739(5) 1 calc R U P A 1
C29 C 0.2909(4) 0.7778(2) 0.19233(18) 0.0310(6) Uani 0.739(5) 1 d D U P A 1
H29A H 0.3525 0.8195 0.1916 0.046 Uiso 0.739(5) 1 calc R U P A 1
H29B H 0.2766 0.7723 0.2359 0.046 Uiso 0.739(5) 1 calc R U P A 1
H29C H 0.2282 0.8047 0.1653 0.046 Uiso 0.739(5) 1 calc R U P A 1
C11A C 0.2232(2) 0.6500(2) 0.20663(13) 0.0448(10) Uani 0.261(5) 1 d D U P A 2
C12A C 0.3099(2) 0.66560(19) 0.16380(12) 0.0448(10) Uani 0.261(5) 1 d D U P A 2
C26A C 0.1174(3) 0.6094(4) 0.1699(3) 0.0448(10) Uani 0.261(5) 1 d D U P A 2
H26D H 0.0856 0.6554 0.1379 0.067 Uiso 0.261(5) 1 calc R U P A 2
H26E H 0.0677 0.5971 0.1996 0.067 Uiso 0.261(5) 1 calc R U P A 2
H26F H 0.1320 0.5500 0.1490 0.067 Uiso 0.261(5) 1 calc R U P A 2
C27A C 0.1965(4) 0.7372(3) 0.2442(2) 0.0448(10) Uani 0.261(5) 1 d D U P A 2
H27D H 0.1470 0.7785 0.2166 0.067 Uiso 0.261(5) 1 calc R U P A 2
H27E H 0.2622 0.7722 0.2599 0.067 Uiso 0.261(5) 1 calc R U P A 2
H27F H 0.1631 0.7165 0.2802 0.067 Uiso 0.261(5) 1 calc R U P A 2
C28A C 0.3065(6) 0.5930(3) 0.10933(18) 0.0448(10) Uani 0.261(5) 1 d D U P A 2
H28D H 0.3745 0.5944 0.0932 0.067 Uiso 0.261(5) 1 calc R U P A 2
H28E H 0.2482 0.6093 0.0750 0.067 Uiso 0.261(5) 1 calc R U P A 2
H28F H 0.2946 0.5292 0.1252 0.067 Uiso 0.261(5) 1 calc R U P A 2
C29A C 0.3075(6) 0.7649(2) 0.1358(3) 0.0448(10) Uani 0.261(5) 1 d D U P A 2
H29D H 0.3523 0.7667 0.1025 0.067 Uiso 0.261(5) 1 calc R U P A 2
H29E H 0.3348 0.8105 0.1691 0.067 Uiso 0.261(5) 1 calc R U P A 2
H29F H 0.2339 0.7815 0.1176 0.067 Uiso 0.261(5) 1 calc R U P A 2
C13 C 0.4144(3) 0.6449(3) 0.21045(19) 0.0255(9) Uani 1 1 d . . . . .
C14 C 0.5158(3) 0.6732(3) 0.20428(19) 0.0258(9) Uani 1 1 d . . . . .
H14 H 0.5237 0.7148 0.1703 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6078(3) 0.6449(3) 0.24465(18) 0.0229(9) Uani 1 1 d . . . . .
C16 C 0.7194(3) 0.6799(3) 0.2390(2) 0.0272(10) Uani 1 1 d . . . . .
C20 C 0.7382(3) 0.4370(3) 0.46894(17) 0.0182(8) Uani 1 1 d . . . . .
C19 C 0.6851(3) 0.4827(3) 0.41126(17) 0.0170(8) Uani 1 1 d . . . . .
C18 C 0.7127(3) 0.5687(3) 0.32217(18) 0.0215(9) Uani 1 1 d . . . . .
C17 C 0.7887(3) 0.6033(3) 0.27888(19) 0.0269(10) Uani 1 1 d . . . . .
C21 C 0.8493(3) 0.4363(3) 0.48640(18) 0.0244(9) Uani 1 1 d . . . . .
H21 H 0.8929 0.4655 0.4597 0.029 Uiso 1 1 calc R U . . .
C23 C 0.8329(3) 0.3493(3) 0.58154(19) 0.0270(10) Uani 1 1 d . . . . .
H23 H 0.8654 0.3194 0.6197 0.032 Uiso 1 1 calc R U . . .
C22 C 0.8962(3) 0.3933(4) 0.54249(19) 0.0290(10) Uani 1 1 d . . . . .
H22 H 0.9717 0.3938 0.5543 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7233(3) 0.3491(3) 0.56501(18) 0.0228(9) Uani 1 1 d . . . . .
H24 H 0.6810 0.3186 0.5919 0.027 Uiso 1 1 calc R U . . .
C25 C 0.6730(3) 0.3933(3) 0.50883(17) 0.0176(8) Uani 1 1 d . . . . .
C34 C 0.4233(6) 0.1424(5) 0.4814(3) 0.0664(19) Uani 1 1 d . . . . .
H34A H 0.4409 0.0996 0.4484 0.100 Uiso 1 1 calc R U . . .
H34B H 0.4319 0.2084 0.4686 0.100 Uiso 1 1 calc R U . . .
H34C H 0.3492 0.1317 0.4873 0.100 Uiso 1 1 calc R U . . .
C33 C 0.8952(3) 0.6378(4) 0.3150(2) 0.0350(11) Uani 1 1 d . . . . .
H33A H 0.9332 0.5844 0.3379 0.052 Uiso 1 1 calc R U . . .
H33B H 0.8825 0.6871 0.3452 0.052 Uiso 1 1 calc R U . . .
H33C H 0.9384 0.6639 0.2850 0.052 Uiso 1 1 calc R U . . .
C32 C 0.8105(4) 0.5170(4) 0.2384(2) 0.0338(11) Uani 1 1 d . . . . .
H32A H 0.8402 0.4650 0.2663 0.051 Uiso 1 1 calc R U . . .
H32B H 0.8615 0.5349 0.2106 0.051 Uiso 1 1 calc R U . . .
H32C H 0.7435 0.4962 0.2125 0.051 Uiso 1 1 calc R U . . .
C31 C 0.7330(4) 0.7775(4) 0.2709(2) 0.0361(11) Uani 1 1 d . . . . .
H31A H 0.8051 0.8015 0.2696 0.054 Uiso 1 1 calc R U . . .
H31B H 0.7222 0.7718 0.3152 0.054 Uiso 1 1 calc R U . . .
H31C H 0.6803 0.8217 0.2485 0.054 Uiso 1 1 calc R U . . .
C30 C 0.7403(4) 0.6902(4) 0.1710(2) 0.0378(12) Uani 1 1 d . . . . .
H30A H 0.8160 0.7046 0.1714 0.057 Uiso 1 1 calc R U . . .
H30B H 0.6964 0.7419 0.1500 0.057 Uiso 1 1 calc R U . . .
H30C H 0.7220 0.6307 0.1480 0.057 Uiso 1 1 calc R U . . .
C35 C 0.4958(6) 0.1234(5) 0.5418(3) 0.0655(19) Uani 1 1 d . . . . .
H35A H 0.4829 0.0588 0.5572 0.079 Uiso 1 1 calc R U . . .
H35B H 0.5712 0.1274 0.5351 0.079 Uiso 1 1 calc R U . . .
C36 C 0.5445(4) 0.1772(4) 0.6478(2) 0.0392(12) Uani 1 1 d . . . . .
H36A H 0.5404 0.2346 0.6741 0.047 Uiso 1 1 calc R U . . .
H36B H 0.6194 0.1706 0.6408 0.047 Uiso 1 1 calc R U . . .
C37 C 0.5162(5) 0.0941(4) 0.6827(3) 0.0497(14) Uani 1 1 d . . . . .
H37A H 0.5635 0.0904 0.7238 0.074 Uiso 1 1 calc R U . . .
H37B H 0.5242 0.0365 0.6582 0.074 Uiso 1 1 calc R U . . .
H37C H 0.4420 0.0998 0.6897 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 1.868(3) . ?
Co1 N3 1.878(3) . ?
Co1 N1 1.890(3) . ?
Co1 N2 1.890(3) . ?
Co1 Na1 3.0765(16) 3_666 ?
N1 C19 1.355(5) . ?
N1 C1 1.400(5) . ?
N1 Na1 2.676(4) 3_666 ?
C1 N5 1.347(5) . ?
C1 C2 1.422(5) . ?
C1 Na1 3.125(4) . ?
Na1 O1 2.295(4) . ?
Na1 N5 2.335(3) . ?
Na1 N6 2.381(3) . ?
Na1 N1 2.676(4) 3_666 ?
Na1 C19 3.031(4) 3_666 ?
Na1 Co1 3.0765(16) 3_666 ?
O1 C35 1.399(6) . ?
O1 C36 1.461(6) . ?
N2 C9 1.350(5) . ?
N2 C2 1.396(5) . ?
C2 N6 1.328(5) . ?
N3 C13 1.367(5) . ?
N3 C10 1.374(5) . ?
C3 N6 1.373(5) . ?
C3 C4 1.408(6) . ?
C3 C8 1.412(6) . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
N4 C15 1.361(5) . ?
N4 C18 1.394(5) . ?
C5 C6 1.390(7) . ?
C5 H5 0.9500 . ?
N5 C25 1.365(5) . ?
C6 C7 1.375(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(5) . ?
C7 H7 0.9500 . ?
N7 C10 1.299(6) . ?
N7 C9 1.361(5) . ?
C8 C9 1.434(6) . ?
N8 C18 1.295(5) . ?
N8 C19 1.353(5) . ?
C10 C11 1.540(5) . ?
C10 C11A 1.562(5) . ?
C11 C27 1.533(4) . ?
C11 C26 1.550(4) . ?
C11 C12 1.556(3) . ?
C12 C13 1.518(5) . ?
C12 C29 1.519(3) . ?
C12 C28 1.544(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C11A C27A 1.533(4) . ?
C11A C26A 1.550(4) . ?
C11A C12A 1.556(3) . ?
C12A C29A 1.519(3) . ?
C12A C28A 1.544(3) . ?
C12A C13 1.551(5) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C13 C14 1.374(6) . ?
C14 C15 1.392(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.523(5) . ?
C16 C30 1.524(6) . ?
C16 C31 1.531(7) . ?
C16 C17 1.555(6) . ?
C20 C21 1.398(5) . ?
C20 C25 1.421(5) . ?
C20 C19 1.455(5) . ?
C19 Na1 3.031(4) 3_666 ?
C18 C17 1.520(5) . ?
C17 C33 1.521(6) . ?
C17 C32 1.542(7) . ?
C21 C22 1.387(6) . ?
C21 H21 0.9500 . ?
C23 C24 1.378(6) . ?
C23 C22 1.393(6) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.409(5) . ?
C24 H24 0.9500 . ?
C34 C35 1.482(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.463(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N3 92.52(14) . . ?
N4 Co1 N1 91.63(13) . . ?
N3 Co1 N1 175.80(14) . . ?
N4 Co1 N2 175.90(14) . . ?
N3 Co1 N2 91.52(14) . . ?
N1 Co1 N2 84.33(13) . . ?
N4 Co1 Na1 85.17(11) . 3_666 ?
N3 Co1 Na1 120.07(11) . 3_666 ?
N1 Co1 Na1 59.65(10) . 3_666 ?
N2 Co1 Na1 93.38(10) . 3_666 ?
C19 N1 C1 117.1(3) . . ?
C19 N1 Co1 128.7(3) . . ?
C1 N1 Co1 114.2(2) . . ?
C19 N1 Na1 91.5(2) . 3_666 ?
C1 N1 Na1 96.3(2) . 3_666 ?
Co1 N1 Na1 82.80(12) . 3_666 ?
N5 C1 N1 126.3(3) . . ?
N5 C1 C2 120.2(3) . . ?
N1 C1 C2 113.5(3) . . ?
N5 C1 Na1 43.33(18) . . ?
N1 C1 Na1 167.6(2) . . ?
C2 C1 Na1 77.5(2) . . ?
O1 Na1 N5 107.47(13) . . ?
O1 Na1 N6 123.75(13) . . ?
N5 Na1 N6 71.79(11) . . ?
O1 Na1 N1 140.64(12) . 3_666 ?
N5 Na1 N1 92.84(11) . 3_666 ?
N6 Na1 N1 94.26(12) . 3_666 ?
O1 Na1 C19 141.26(12) . 3_666 ?
N5 Na1 C19 109.18(12) . 3_666 ?
N6 Na1 C19 80.09(11) . 3_666 ?
N1 Na1 C19 26.53(9) 3_666 3_666 ?
O1 Na1 Co1 104.56(9) . 3_666 ?
N5 Na1 Co1 99.30(9) . 3_666 ?
N6 Na1 Co1 131.52(10) . 3_666 ?
N1 Na1 Co1 37.55(7) 3_666 3_666 ?
C19 Na1 Co1 57.42(7) 3_666 3_666 ?
O1 Na1 C1 121.89(12) . . ?
N5 Na1 C1 23.32(10) . . ?
N6 Na1 C1 49.03(10) . . ?
N1 Na1 C1 89.53(10) 3_666 . ?
C19 Na1 C1 96.85(11) 3_666 . ?
Co1 Na1 C1 109.89(8) 3_666 . ?
C35 O1 C36 112.1(4) . . ?
C35 O1 Na1 119.7(3) . . ?
C36 O1 Na1 117.2(3) . . ?
C9 N2 C2 116.9(3) . . ?
C9 N2 Co1 128.8(3) . . ?
C2 N2 Co1 114.3(2) . . ?
N6 C2 N2 126.4(3) . . ?
N6 C2 C1 120.1(3) . . ?
N2 C2 C1 113.5(3) . . ?
C13 N3 C10 107.5(3) . . ?
C13 N3 Co1 128.1(3) . . ?
C10 N3 Co1 124.4(3) . . ?
N6 C3 C4 119.7(4) . . ?
N6 C3 C8 121.3(4) . . ?
C4 C3 C8 119.0(4) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C15 N4 C18 107.7(3) . . ?
C15 N4 Co1 128.2(3) . . ?
C18 N4 Co1 124.1(3) . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 N5 C25 117.0(3) . . ?
C1 N5 Na1 113.3(2) . . ?
C25 N5 Na1 129.2(2) . . ?
C2 N6 C3 116.9(3) . . ?
C2 N6 Na1 112.6(2) . . ?
C3 N6 Na1 130.1(3) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C10 N7 C9 123.1(3) . . ?
C7 C8 C3 119.8(4) . . ?
C7 C8 C9 122.2(4) . . ?
C3 C8 C9 117.9(3) . . ?
C18 N8 C19 123.2(3) . . ?
N2 C9 N7 123.1(4) . . ?
N2 C9 C8 120.4(3) . . ?
N7 C9 C8 116.5(3) . . ?
N7 C10 N3 128.9(4) . . ?
N7 C10 C11 119.4(3) . . ?
N3 C10 C11 111.1(3) . . ?
N7 C10 C11A 115.4(3) . . ?
N3 C10 C11A 110.9(3) . . ?
C27 C11 C10 110.2(3) . . ?
C27 C11 C26 108.2(2) . . ?
C10 C11 C26 108.6(3) . . ?
C27 C11 C12 115.7(2) . . ?
C10 C11 C12 100.8(2) . . ?
C26 C11 C12 113.0(2) . . ?
C13 C12 C29 106.4(3) . . ?
C13 C12 C28 113.9(3) . . ?
C29 C12 C28 108.4(2) . . ?
C13 C12 C11 100.3(2) . . ?
C29 C12 C11 113.0(2) . . ?
C28 C12 C11 114.5(2) . . ?
C11 C26 H26A 109.5 . . ?
C11 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C11 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C28 H28A 109.5 . . ?
C12 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C12 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 H29A 109.5 . . ?
C12 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C12 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27A C11A C26A 108.2(2) . . ?
C27A C11A C12A 115.7(2) . . ?
C26A C11A C12A 113.0(2) . . ?
C27A C11A C10 114.9(3) . . ?
C26A C11A C10 109.1(3) . . ?
C12A C11A C10 95.5(2) . . ?
C29A C12A C28A 108.4(2) . . ?
C29A C12A C13 112.7(3) . . ?
C28A C12A C13 106.0(3) . . ?
C29A C12A C11A 113.0(2) . . ?
C28A C12A C11A 114.5(2) . . ?
C13 C12A C11A 102.0(2) . . ?
C11A C26A H26D 109.5 . . ?
C11A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C11A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C11A C27A H27D 109.5 . . ?
C11A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C11A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C12A C28A H28D 109.5 . . ?
C12A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C12A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C12A C29A H29D 109.5 . . ?
C12A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C12A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N3 C13 C14 123.4(4) . . ?
N3 C13 C12 113.1(3) . . ?
C14 C13 C12 123.4(4) . . ?
N3 C13 C12A 109.6(3) . . ?
C14 C13 C12A 126.9(4) . . ?
C13 C14 C15 124.2(4) . . ?
C13 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
N4 C15 C14 123.5(4) . . ?
N4 C15 C16 112.7(3) . . ?
C14 C15 C16 123.7(4) . . ?
C15 C16 C30 114.5(3) . . ?
C15 C16 C31 107.1(4) . . ?
C30 C16 C31 108.3(4) . . ?
C15 C16 C17 100.5(3) . . ?
C30 C16 C17 114.7(4) . . ?
C31 C16 C17 111.4(4) . . ?
C21 C20 C25 119.8(3) . . ?
C21 C20 C19 122.5(3) . . ?
C25 C20 C19 117.7(3) . . ?
N8 C19 N1 123.3(3) . . ?
N8 C19 C20 116.5(3) . . ?
N1 C19 C20 120.2(3) . . ?
N8 C19 Na1 100.2(2) . 3_666 ?
N1 C19 Na1 62.0(2) . 3_666 ?
C20 C19 Na1 109.7(2) . 3_666 ?
N8 C18 N4 128.6(4) . . ?
N8 C18 C17 120.3(3) . . ?
N4 C18 C17 110.9(3) . . ?
C18 C17 C33 113.1(3) . . ?
C18 C17 C32 106.1(4) . . ?
C33 C17 C32 108.1(4) . . ?
C18 C17 C16 101.4(3) . . ?
C33 C17 C16 115.7(4) . . ?
C32 C17 C16 112.1(3) . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C23 C24 C25 121.1(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
N5 C25 C24 120.0(3) . . ?
N5 C25 C20 121.7(3) . . ?
C24 C25 C20 118.3(3) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C17 C33 H33A 109.5 . . ?
C17 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C17 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C32 H32A 109.5 . . ?
C17 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C17 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C31 H31A 109.5 . . ?
C16 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C16 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C30 H30A 109.5 . . ?
C16 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C16 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C35 C34 108.5(5) . . ?
O1 C35 H35A 110.0 . . ?
C34 C35 H35A 110.0 . . ?
O1 C35 H35B 110.0 . . ?
C34 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
O1 C36 C37 113.9(4) . . ?
O1 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
O1 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
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 . . ?

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
N4 Co1 N1 C19 -2.7(3) . . . . ?
N2 Co1 N1 C19 176.6(3) . . . . ?
Na1 Co1 N1 C19 -86.1(3) 3_666 . . . ?
N4 Co1 N1 C1 177.1(3) . . . . ?
N2 Co1 N1 C1 -3.6(3) . . . . ?
Na1 Co1 N1 C1 93.7(3) 3_666 . . . ?
N4 Co1 N1 Na1 83.44(12) . . . 3_666 ?
N2 Co1 N1 Na1 -97.28(12) . . . 3_666 ?
C19 N1 C1 N5 2.1(6) . . . . ?
Co1 N1 C1 N5 -177.8(3) . . . . ?
Na1 N1 C1 N5 -92.9(4) 3_666 . . . ?
C19 N1 C1 C2 -176.5(3) . . . . ?
Co1 N1 C1 C2 3.7(4) . . . . ?
Na1 N1 C1 C2 88.6(3) 3_666 . . . ?
C19 N1 C1 Na1 32.5(14) . . . . ?
Co1 N1 C1 Na1 -147.4(11) . . . . ?
Na1 N1 C1 Na1 -62.5(12) 3_666 . . . ?
N3 Co1 N2 C9 3.0(4) . . . . ?
N1 Co1 N2 C9 -177.7(4) . . . . ?
Na1 Co1 N2 C9 123.3(3) 3_666 . . . ?
N3 Co1 N2 C2 -176.4(3) . . . . ?
N1 Co1 N2 C2 2.8(3) . . . . ?
Na1 Co1 N2 C2 -56.2(3) 3_666 . . . ?
C9 N2 C2 N6 -0.8(6) . . . . ?
Co1 N2 C2 N6 178.7(3) . . . . ?
C9 N2 C2 C1 178.9(3) . . . . ?
Co1 N2 C2 C1 -1.5(4) . . . . ?
N5 C1 C2 N6 -0.3(6) . . . . ?
N1 C1 C2 N6 178.4(3) . . . . ?
Na1 C1 C2 N6 -7.8(3) . . . . ?
N5 C1 C2 N2 180.0(3) . . . . ?
N1 C1 C2 N2 -1.4(5) . . . . ?
Na1 C1 C2 N2 172.5(3) . . . . ?
N4 Co1 N3 C13 -4.0(4) . . . . ?
N2 Co1 N3 C13 176.7(4) . . . . ?
Na1 Co1 N3 C13 81.9(4) 3_666 . . . ?
N4 Co1 N3 C10 175.4(4) . . . . ?
N2 Co1 N3 C10 -4.0(4) . . . . ?
Na1 Co1 N3 C10 -98.8(3) 3_666 . . . ?
N6 C3 C4 C5 -178.4(4) . . . . ?
C8 C3 C4 C5 0.8(7) . . . . ?
N3 Co1 N4 C15 3.6(4) . . . . ?
N1 Co1 N4 C15 -175.7(4) . . . . ?
Na1 Co1 N4 C15 -116.3(4) 3_666 . . . ?
N3 Co1 N4 C18 -173.7(3) . . . . ?
N1 Co1 N4 C18 7.0(3) . . . . ?
Na1 Co1 N4 C18 66.3(3) 3_666 . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
N1 C1 N5 C25 -2.3(6) . . . . ?
C2 C1 N5 C25 176.2(4) . . . . ?
Na1 C1 N5 C25 -173.2(4) . . . . ?
N1 C1 N5 Na1 170.9(3) . . . . ?
C2 C1 N5 Na1 -10.6(4) . . . . ?
N2 C2 N6 C3 3.8(6) . . . . ?
C1 C2 N6 C3 -175.9(4) . . . . ?
N2 C2 N6 Na1 -169.5(3) . . . . ?
C1 C2 N6 Na1 10.8(5) . . . . ?
C4 C3 N6 C2 176.1(4) . . . . ?
C8 C3 N6 C2 -3.1(6) . . . . ?
C4 C3 N6 Na1 -12.0(6) . . . . ?
C8 C3 N6 Na1 168.8(3) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C5 C6 C7 C8 0.2(7) . . . . ?
C6 C7 C8 C3 -0.1(7) . . . . ?
C6 C7 C8 C9 178.9(4) . . . . ?
N6 C3 C8 C7 178.8(4) . . . . ?
C4 C3 C8 C7 -0.4(6) . . . . ?
N6 C3 C8 C9 -0.3(6) . . . . ?
C4 C3 C8 C9 -179.5(4) . . . . ?
C2 N2 C9 N7 178.7(4) . . . . ?
Co1 N2 C9 N7 -0.8(6) . . . . ?
C2 N2 C9 C8 -2.8(5) . . . . ?
Co1 N2 C9 C8 177.7(3) . . . . ?
C10 N7 C9 N2 -1.7(7) . . . . ?
C10 N7 C9 C8 179.8(4) . . . . ?
C7 C8 C9 N2 -175.7(4) . . . . ?
C3 C8 C9 N2 3.3(6) . . . . ?
C7 C8 C9 N7 2.9(6) . . . . ?
C3 C8 C9 N7 -178.1(4) . . . . ?
C9 N7 C10 N3 0.4(8) . . . . ?
C9 N7 C10 C11 170.6(4) . . . . ?
C9 N7 C10 C11A -152.6(4) . . . . ?
C13 N3 C10 N7 -177.4(5) . . . . ?
Co1 N3 C10 N7 3.2(7) . . . . ?
C13 N3 C10 C11 11.7(5) . . . . ?
Co1 N3 C10 C11 -167.7(2) . . . . ?
C13 N3 C10 C11A -23.4(5) . . . . ?
Co1 N3 C10 C11A 157.2(2) . . . . ?
N7 C10 C11 C27 41.4(5) . . . . ?
N3 C10 C11 C27 -146.8(3) . . . . ?
N7 C10 C11 C26 -77.0(5) . . . . ?
N3 C10 C11 C26 94.8(4) . . . . ?
N7 C10 C11 C12 164.1(4) . . . . ?
N3 C10 C11 C12 -24.1(4) . . . . ?
C27 C11 C12 C13 143.6(3) . . . . ?
C10 C11 C12 C13 24.8(3) . . . . ?
C26 C11 C12 C13 -90.9(3) . . . . ?
C27 C11 C12 C29 30.7(3) . . . . ?
C10 C11 C12 C29 -88.1(3) . . . . ?
C26 C11 C12 C29 156.2(3) . . . . ?
C27 C11 C12 C28 -94.0(3) . . . . ?
C10 C11 C12 C28 147.2(3) . . . . ?
C26 C11 C12 C28 31.5(3) . . . . ?
N7 C10 C11A C27A 72.9(4) . . . . ?
N3 C10 C11A C27A -84.9(4) . . . . ?
N7 C10 C11A C26A -48.8(5) . . . . ?
N3 C10 C11A C26A 153.4(3) . . . . ?
N7 C10 C11A C12A -165.5(3) . . . . ?
N3 C10 C11A C12A 36.7(4) . . . . ?
C27A C11A C12A C29A -33.7(4) . . . . ?
C26A C11A C12A C29A 91.8(4) . . . . ?
C10 C11A C12A C29A -154.8(3) . . . . ?
C27A C11A C12A C28A -158.4(3) . . . . ?
C26A C11A C12A C28A -32.9(4) . . . . ?
C10 C11A C12A C28A 80.5(3) . . . . ?
C27A C11A C12A C13 87.6(3) . . . . ?
C26A C11A C12A C13 -146.9(3) . . . . ?
C10 C11A C12A C13 -33.5(3) . . . . ?
C10 N3 C13 C14 -177.0(4) . . . . ?
Co1 N3 C13 C14 2.4(6) . . . . ?
C10 N3 C13 C12 6.6(5) . . . . ?
Co1 N3 C13 C12 -174.0(2) . . . . ?
C10 N3 C13 C12A -1.5(4) . . . . ?
Co1 N3 C13 C12A 177.9(2) . . . . ?
C29 C12 C13 N3 96.8(4) . . . . ?
C28 C12 C13 N3 -143.9(3) . . . . ?
C11 C12 C13 N3 -21.1(4) . . . . ?
C29 C12 C13 C14 -79.6(5) . . . . ?
C28 C12 C13 C14 39.7(5) . . . . ?
C11 C12 C13 C14 162.5(4) . . . . ?
C29A C12A C13 N3 146.3(3) . . . . ?
C28A C12A C13 N3 -95.3(4) . . . . ?
C11A C12A C13 N3 24.8(4) . . . . ?
C29A C12A C13 C14 -38.4(5) . . . . ?
C28A C12A C13 C14 80.0(5) . . . . ?
C11A C12A C13 C14 -159.9(4) . . . . ?
N3 C13 C14 C15 1.0(7) . . . . ?
C12 C13 C14 C15 177.0(4) . . . . ?
C12A C13 C14 C15 -173.7(4) . . . . ?
C18 N4 C15 C14 175.9(4) . . . . ?
Co1 N4 C15 C14 -1.7(6) . . . . ?
C18 N4 C15 C16 -7.6(5) . . . . ?
Co1 N4 C15 C16 174.7(3) . . . . ?
C13 C14 C15 N4 -1.3(7) . . . . ?
C13 C14 C15 C16 -177.4(4) . . . . ?
N4 C15 C16 C30 144.7(4) . . . . ?
C14 C15 C16 C30 -38.9(6) . . . . ?
N4 C15 C16 C31 -95.2(4) . . . . ?
C14 C15 C16 C31 81.2(5) . . . . ?
N4 C15 C16 C17 21.2(5) . . . . ?
C14 C15 C16 C17 -162.3(4) . . . . ?
C18 N8 C19 N1 2.9(6) . . . . ?
C18 N8 C19 C20 -178.3(4) . . . . ?
C18 N8 C19 Na1 -60.1(4) . . . 3_666 ?
C1 N1 C19 N8 178.5(4) . . . . ?
Co1 N1 C19 N8 -1.7(6) . . . . ?
Na1 N1 C19 N8 -83.7(4) 3_666 . . . ?
C1 N1 C19 C20 -0.2(5) . . . . ?
Co1 N1 C19 C20 179.6(3) . . . . ?
Na1 N1 C19 C20 97.6(3) 3_666 . . . ?
C1 N1 C19 Na1 -97.9(3) . . . 3_666 ?
Co1 N1 C19 Na1 82.0(3) . . . 3_666 ?
C21 C20 C19 N8 1.2(6) . . . . ?
C25 C20 C19 N8 -179.9(4) . . . . ?
C21 C20 C19 N1 -180.0(4) . . . . ?
C25 C20 C19 N1 -1.1(6) . . . . ?
C21 C20 C19 Na1 -111.7(4) . . . 3_666 ?
C25 C20 C19 Na1 67.2(4) . . . 3_666 ?
C19 N8 C18 N4 2.4(7) . . . . ?
C19 N8 C18 C17 -173.1(4) . . . . ?
C15 N4 C18 N8 173.9(4) . . . . ?
Co1 N4 C18 N8 -8.4(6) . . . . ?
C15 N4 C18 C17 -10.3(5) . . . . ?
Co1 N4 C18 C17 167.4(3) . . . . ?
N8 C18 C17 C33 -36.5(6) . . . . ?
N4 C18 C17 C33 147.3(4) . . . . ?
N8 C18 C17 C32 81.8(5) . . . . ?
N4 C18 C17 C32 -94.4(4) . . . . ?
N8 C18 C17 C16 -160.9(4) . . . . ?
N4 C18 C17 C16 22.8(5) . . . . ?
C15 C16 C17 C18 -24.4(4) . . . . ?
C30 C16 C17 C18 -147.7(4) . . . . ?
C31 C16 C17 C18 88.8(4) . . . . ?
C15 C16 C17 C33 -147.1(4) . . . . ?
C30 C16 C17 C33 89.6(5) . . . . ?
C31 C16 C17 C33 -34.0(5) . . . . ?
C15 C16 C17 C32 88.4(4) . . . . ?
C30 C16 C17 C32 -34.9(5) . . . . ?
C31 C16 C17 C32 -158.4(4) . . . . ?
C25 C20 C21 C22 -0.1(6) . . . . ?
C19 C20 C21 C22 178.8(4) . . . . ?
C20 C21 C22 C23 0.8(7) . . . . ?
C24 C23 C22 C21 -0.6(7) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
C1 N5 C25 C24 -178.7(4) . . . . ?
Na1 N5 C25 C24 9.4(6) . . . . ?
C1 N5 C25 C20 0.7(6) . . . . ?
Na1 N5 C25 C20 -171.2(3) . . . . ?
C23 C24 C25 N5 -179.6(4) . . . . ?
C23 C24 C25 C20 1.0(6) . . . . ?
C21 C20 C25 N5 179.8(4) . . . . ?
C19 C20 C25 N5 0.9(6) . . . . ?
C21 C20 C25 C24 -0.8(6) . . . . ?
C19 C20 C25 C24 -179.7(4) . . . . ?
C36 O1 C35 C34 179.8(5) . . . . ?
Na1 O1 C35 C34 -37.2(8) . . . . ?
C35 O1 C36 C37 -71.9(6) . . . . ?
Na1 O1 C36 C37 144.0(4) . . . . ?




#===END
