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

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

data_7
_database_code_depnum_ccdc_archive 'CCDC 1519016'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2016-12-14 downloaded from the CCDC.
;
# data_cu020_sq

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H50 Fe2 N4'
_chemical_formula_weight         722.56

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   37.8082(8)
_cell_length_b                   37.8082(8)
_cell_length_c                   14.6373(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18120.2(10)
_cell_formula_units_Z            18
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    24184
_cell_measurement_theta_min      1.524
_cell_measurement_theta_max      26.372

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             6876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.752
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24184
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.524
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8225
_reflns_number_gt                5639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Nonius Collect (Nonius, 1998)'
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev794 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The structure contains three independent solvent accessible voids of 760 
Ang3 each (located around the three fold inversion axes). The residual 
electron density peaks are not arranged in an interpretable pattern, 
indicating severe disorder around the three fold axis and inversion centers, 
and no meaningful solvate model could be build. The hkl file was instead 
corrected using reverse Fourier transform methods using the SQUEEZE routine 
(P. van der Sluis & A.L. Spek (1990). Acta Cryst. A46, 194-201) as 
implemented in the program Platon. The resultant files were used in the 
further refinement. (The FAB file with details of the Squeeze results is 
appended to this cif file). The Squeeze procedure corrected for three times 
194 electrons within the solvent accessible voids.

One of the diisopropylbenzene ligand side arms showed signs of disorder and 
was modeled as split over two slightly shifted orientations. The geometries 
of the two moieties were restrained to be similar as that of the other not 
disordered ligand side arm, and Uij components of ADPs of disordered atoms 
were restrained to be similar if closer to each other than 1.7 Angstrom. 

Positions of H atoms of the metal coordinated benzene ring were refined with 
C-H distances restrained to 1.00(2) Angstroms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+38.4426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8225
_refine_ls_number_parameters     574
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.35286(9) 0.45004(11) 0.3284(2) 0.0500(8) Uani 1 1 d . . . . .
H1A H 0.3429 0.4547 0.2704 0.075 Uiso 1 1 calc R U . . .
H1B H 0.3533 0.4691 0.3745 0.075 Uiso 1 1 calc R U . . .
H1C H 0.3347 0.4219 0.3486 0.075 Uiso 1 1 calc R U . . .
C2 C 0.39548(8) 0.45697(8) 0.31535(18) 0.0365(6) Uani 1 1 d . . . . .
C3 C 0.41612(7) 0.44988(8) 0.38687(17) 0.0309(6) Uani 1 1 d . . . . .
C4 C 0.40206(8) 0.43714(8) 0.47558(18) 0.0357(6) Uani 1 1 d . . . . .
H4 H 0.3752 0.4310 0.4918 0.043 Uiso 1 1 calc R U . . .
C5 C 0.42644(8) 0.43338(8) 0.53965(18) 0.0345(6) Uani 1 1 d . . . . .
H5 H 0.4163 0.4245 0.5997 0.041 Uiso 1 1 calc R U . . .
C6 C 0.46644(7) 0.44266(7) 0.51705(16) 0.0288(5) Uani 1 1 d . . . . .
C7 C 0.47906(7) 0.45458(7) 0.42471(17) 0.0273(5) Uani 1 1 d . . . . .
C8 C 0.49498(8) 0.44133(7) 0.57661(17) 0.0328(6) Uani 1 1 d . . . . .
H8 H 0.4881 0.4340 0.6389 0.039 Uiso 1 1 calc R U . . .
C9 C 0.53292(8) 0.45061(7) 0.54463(17) 0.0309(6) Uani 1 1 d . . . . .
H9 H 0.5522 0.4499 0.5853 0.037 Uiso 1 1 calc R U . . .
C10 C 0.54341(7) 0.46095(7) 0.45341(17) 0.0284(5) Uani 1 1 d . . . . .
C11 C 0.58041(7) 0.46893(8) 0.41079(18) 0.0318(6) Uani 1 1 d . . . . .
C12 C 0.61321(8) 0.46649(9) 0.4633(2) 0.0408(7) Uani 1 1 d . . . . .
H12A H 0.6300 0.4610 0.4210 0.061 Uiso 1 1 calc R U . . .
H12B H 0.6007 0.4444 0.5083 0.061 Uiso 1 1 calc R U . . .
H12C H 0.6304 0.4924 0.4948 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3970(12) 0.4746(5) 0.159(2) 0.043(2) Uani 0.465(15) 1 d D U P A 1
C14 C 0.3734(8) 0.4405(4) 0.1042(15) 0.055(2) Uani 0.465(15) 1 d D U P A 1
C15 C 0.3529(5) 0.4425(4) 0.0276(12) 0.061(2) Uani 0.465(15) 1 d D U P A 1
H15 H 0.3373 0.4191 -0.0094 0.073 Uiso 0.465(15) 1 calc R U P A 1
C16 C 0.3558(4) 0.4787(4) 0.0071(9) 0.059(2) Uani 0.465(15) 1 d D U P A 1
H16 H 0.3420 0.4805 -0.0454 0.071 Uiso 0.465(15) 1 calc R U P A 1
C17 C 0.3781(4) 0.5130(4) 0.0598(9) 0.058(2) Uani 0.465(15) 1 d D U P A 1
H17 H 0.3795 0.5379 0.0428 0.070 Uiso 0.465(15) 1 calc R U P A 1
C18 C 0.3989(4) 0.5119(4) 0.1380(10) 0.053(2) Uani 0.465(15) 1 d D U P A 1
C19 C 0.3607(4) 0.3975(4) 0.1335(10) 0.071(3) Uani 0.465(15) 1 d D U P A 1
H19 H 0.3719 0.3976 0.1953 0.086 Uiso 0.465(15) 1 calc R U P A 1
C20 C 0.3131(3) 0.3743(5) 0.1361(11) 0.091(5) Uani 0.465(15) 1 d D U P A 1
H20A H 0.3025 0.3749 0.0753 0.136 Uiso 0.465(15) 1 calc R U P A 1
H20B H 0.3038 0.3875 0.1801 0.136 Uiso 0.465(15) 1 calc R U P A 1
H20C H 0.3029 0.3459 0.1545 0.136 Uiso 0.465(15) 1 calc R U P A 1
C21 C 0.3757(5) 0.3782(5) 0.0636(10) 0.085(4) Uani 0.465(15) 1 d D U P A 1
H21A H 0.3699 0.3513 0.0857 0.127 Uiso 0.465(15) 1 calc R U P A 1
H21B H 0.4052 0.3957 0.0549 0.127 Uiso 0.465(15) 1 calc R U P A 1
H21C H 0.3616 0.3750 0.0054 0.127 Uiso 0.465(15) 1 calc R U P A 1
C22 C 0.4229(4) 0.5488(4) 0.1993(11) 0.059(2) Uani 0.465(15) 1 d D U P A 1
H22 H 0.4399 0.5426 0.2413 0.071 Uiso 0.465(15) 1 calc R U P A 1
C23 C 0.3933(5) 0.5561(6) 0.2587(12) 0.083(4) Uani 0.465(15) 1 d D U P A 1
H23A H 0.3764 0.5626 0.2192 0.124 Uiso 0.465(15) 1 calc R U P A 1
H23B H 0.4091 0.5789 0.3006 0.124 Uiso 0.465(15) 1 calc R U P A 1
H23C H 0.3757 0.5314 0.2939 0.124 Uiso 0.465(15) 1 calc R U P A 1
C24 C 0.4518(5) 0.5871(6) 0.1450(15) 0.085(4) Uani 0.465(15) 1 d D U P A 1
H24A H 0.4677 0.5806 0.1022 0.128 Uiso 0.465(15) 1 calc R U P A 1
H24B H 0.4704 0.6085 0.1871 0.128 Uiso 0.465(15) 1 calc R U P A 1
H24C H 0.4359 0.5967 0.1110 0.128 Uiso 0.465(15) 1 calc R U P A 1
C13B C 0.3969(11) 0.4779(5) 0.1608(19) 0.049(3) Uani 0.535(15) 1 d D U P A 2
C14B C 0.3722(7) 0.4447(4) 0.1018(13) 0.056(2) Uani 0.535(15) 1 d D U P A 2
C15B C 0.3567(5) 0.4555(4) 0.0263(10) 0.064(3) Uani 0.535(15) 1 d D U P A 2
H15B H 0.3392 0.4345 -0.0146 0.077 Uiso 0.535(15) 1 calc R U P A 2
C16B C 0.3655(4) 0.4947(4) 0.0081(9) 0.068(2) Uani 0.535(15) 1 d D U P A 2
H16B H 0.3537 0.5001 -0.0436 0.082 Uiso 0.535(15) 1 calc R U P A 2
C17B C 0.3914(3) 0.5264(4) 0.0646(8) 0.060(2) Uani 0.535(15) 1 d D U P A 2
H17B H 0.3976 0.5534 0.0514 0.072 Uiso 0.535(15) 1 calc R U P A 2
C18B C 0.4085(4) 0.5187(4) 0.1412(9) 0.0502(19) Uani 0.535(15) 1 d D U P A 2
C19B C 0.3684(4) 0.4030(4) 0.1140(8) 0.081(3) Uani 0.535(15) 1 d D U P A 2
H19B H 0.3908 0.4071 0.1567 0.097 Uiso 0.535(15) 1 calc R U P A 2
C20B C 0.3281(5) 0.3702(5) 0.1591(10) 0.119(6) Uani 0.535(15) 1 d D U P A 2
H20D H 0.3062 0.3590 0.1133 0.179 Uiso 0.535(15) 1 calc R U P A 2
H20E H 0.3207 0.3827 0.2086 0.179 Uiso 0.535(15) 1 calc R U P A 2
H20F H 0.3318 0.3482 0.1839 0.179 Uiso 0.535(15) 1 calc R U P A 2
C21B C 0.3748(5) 0.3845(5) 0.0276(8) 0.092(4) Uani 0.535(15) 1 d D U P A 2
H21D H 0.3572 0.3849 -0.0211 0.138 Uiso 0.535(15) 1 calc R U P A 2
H21E H 0.3679 0.3563 0.0397 0.138 Uiso 0.535(15) 1 calc R U P A 2
H21F H 0.4034 0.4005 0.0086 0.138 Uiso 0.535(15) 1 calc R U P A 2
C22B C 0.4365(3) 0.5547(4) 0.2009(9) 0.055(2) Uani 0.535(15) 1 d D U P A 2
H22B H 0.4519 0.5461 0.2419 0.066 Uiso 0.535(15) 1 calc R U P A 2
C23B C 0.4107(4) 0.5670(4) 0.2613(10) 0.071(3) Uani 0.535(15) 1 d D U P A 2
H23D H 0.3953 0.5755 0.2223 0.106 Uiso 0.535(15) 1 calc R U P A 2
H23E H 0.4289 0.5896 0.3014 0.106 Uiso 0.535(15) 1 calc R U P A 2
H23F H 0.3917 0.5435 0.2985 0.106 Uiso 0.535(15) 1 calc R U P A 2
C24B C 0.4674(4) 0.5926(5) 0.1480(13) 0.086(4) Uani 0.535(15) 1 d D U P A 2
H24D H 0.4837 0.5854 0.1081 0.128 Uiso 0.535(15) 1 calc R U P A 2
H24E H 0.4855 0.6138 0.1912 0.128 Uiso 0.535(15) 1 calc R U P A 2
H24F H 0.4529 0.6029 0.1109 0.128 Uiso 0.535(15) 1 calc R U P A 2
C25 C 0.61863(7) 0.48392(8) 0.27312(18) 0.0341(6) Uani 1 1 d D . . . .
C26 C 0.61721(8) 0.45070(8) 0.22652(19) 0.0390(6) Uani 1 1 d D . . . .
C27 C 0.65192(8) 0.45693(9) 0.1795(2) 0.0427(7) Uani 1 1 d D . . . .
H27 H 0.6515 0.4348 0.1480 0.051 Uiso 1 1 calc R U . . .
C28 C 0.68680(8) 0.49466(9) 0.17802(19) 0.0423(7) Uani 1 1 d D . . . .
H28 H 0.7102 0.4983 0.1455 0.051 Uiso 1 1 calc R U . . .
C29 C 0.68792(8) 0.52705(9) 0.22348(18) 0.0380(6) Uani 1 1 d D . . . .
H29 H 0.7122 0.5530 0.2219 0.046 Uiso 1 1 calc R U . . .
C30 C 0.65418(7) 0.52259(8) 0.27176(18) 0.0344(6) Uani 1 1 d D . . . .
C31 C 0.57980(9) 0.40809(9) 0.2293(2) 0.0501(8) Uani 1 1 d D . . . .
H31 H 0.5569 0.4101 0.2580 0.060 Uiso 1 1 calc R U . . .
C32 C 0.56611(11) 0.38918(11) 0.1343(3) 0.0710(11) Uani 1 1 d D . . . .
H32A H 0.5622 0.4079 0.0950 0.107 Uiso 1 1 calc R U . . .
H32B H 0.5403 0.3633 0.1394 0.107 Uiso 1 1 calc R U . . .
H32C H 0.5870 0.3842 0.1077 0.107 Uiso 1 1 calc R U . . .
C33 C 0.58864(12) 0.38001(10) 0.2885(3) 0.0705(10) Uani 1 1 d D . . . .
H33A H 0.5641 0.3530 0.2923 0.106 Uiso 1 1 calc R U . . .
H33B H 0.5966 0.3916 0.3500 0.106 Uiso 1 1 calc R U . . .
H33C H 0.6109 0.3775 0.2611 0.106 Uiso 1 1 calc R U . . .
C34 C 0.65765(8) 0.55923(8) 0.3228(2) 0.0419(7) Uani 1 1 d D . . . .
H34 H 0.6308 0.5508 0.3527 0.050 Uiso 1 1 calc R U . . .
C35 C 0.66768(11) 0.59518(10) 0.2589(3) 0.0635(10) Uani 1 1 d D . . . .
H35A H 0.6939 0.6039 0.2288 0.095 Uiso 1 1 calc R U . . .
H35B H 0.6693 0.6179 0.2945 0.095 Uiso 1 1 calc R U . . .
H35C H 0.6462 0.5867 0.2127 0.095 Uiso 1 1 calc R U . . .
C36 C 0.69043(9) 0.57374(10) 0.3974(2) 0.0509(8) Uani 1 1 d D . . . .
H36A H 0.7172 0.5833 0.3692 0.076 Uiso 1 1 calc R U . . .
H36B H 0.6843 0.5510 0.4390 0.076 Uiso 1 1 calc R U . . .
H36C H 0.6907 0.5961 0.4318 0.076 Uiso 1 1 calc R U . . .
C37 C 0.49662(10) 0.51393(12) 0.1269(2) 0.0554(9) Uani 1 1 d D . . . .
H37 H 0.4840(9) 0.5300(9) 0.114(2) 0.067 Uiso 1 1 d D U . . .
C38 C 0.47971(10) 0.47283(12) 0.1001(2) 0.0521(9) Uani 1 1 d D . . . .
H38 H 0.4539(10) 0.4580(10) 0.068(2) 0.062 Uiso 1 1 d . U . . .
C39 C 0.50257(10) 0.45321(11) 0.1190(2) 0.0509(8) Uani 1 1 d D . . . .
H39 H 0.4896(9) 0.4238(6) 0.105(2) 0.061 Uiso 1 1 d D U . . .
C40 C 0.54555(10) 0.47660(12) 0.1332(2) 0.0525(8) Uani 1 1 d D . . . .
H40 H 0.5626(9) 0.4644(9) 0.120(2) 0.063 Uiso 1 1 d D U . . .
C41 C 0.56194(9) 0.51737(11) 0.1598(2) 0.0539(9) Uani 1 1 d D . . . .
H41 H 0.5914(6) 0.5354(8) 0.171(2) 0.065 Uiso 1 1 d D U . . .
C42 C 0.53532(11) 0.53314(10) 0.1708(2) 0.0577(9) Uani 1 1 d D . . . .
H42 H 0.5447(10) 0.5600(7) 0.199(2) 0.069 Uiso 1 1 d D U . . .
N1 N 0.41635(7) 0.47015(7) 0.23743(15) 0.0385(5) Uani 1 1 d . . . . .
N2 N 0.45499(6) 0.45790(6) 0.36211(14) 0.0293(5) Uani 1 1 d . . . . .
N3 N 0.51609(6) 0.46304(6) 0.39387(14) 0.0279(5) Uani 1 1 d . . . . .
N4 N 0.58308(6) 0.47780(6) 0.32236(15) 0.0339(5) Uani 1 1 d . . . . .
Fe1 Fe 0.53400(2) 0.47987(2) 0.26865(3) 0.03382(11) Uani 1 1 d . . . . .
Fe2 Fe 0.47313(2) 0.47661(2) 0.23803(2) 0.03454(12) 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
C1 C2 1.510(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.334(3) . ?
C2 C3 1.409(4) . ?
C3 N2 1.392(3) . ?
C3 C4 1.395(4) . ?
C4 C5 1.372(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.408(4) . ?
C6 C7 1.429(3) . ?
C7 N2 1.341(3) . ?
C7 N3 1.349(3) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 N3 1.383(3) . ?
C10 C11 1.419(3) . ?
C11 N4 1.328(3) . ?
C11 C12 1.500(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.398(11) . ?
C13 C18 1.407(11) . ?
C13 N1 1.416(18) . ?
C14 C15 1.387(11) . ?
C14 C19 1.507(11) . ?
C15 C16 1.350(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(10) . ?
C17 H17 0.9500 . ?
C18 C22 1.521(10) . ?
C19 C21 1.523(12) . ?
C19 C20 1.560(12) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.528(12) . ?
C22 C23 1.546(11) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13B C18B 1.407(10) . ?
C13B C14B 1.420(10) . ?
C13B N1 1.450(16) . ?
C14B C15B 1.401(10) . ?
C14B C19B 1.524(11) . ?
C15B C16B 1.374(10) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.379(10) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.395(9) . ?
C17B H17B 0.9500 . ?
C18B C22B 1.515(9) . ?
C19B C21B 1.521(10) . ?
C19B C20B 1.552(11) . ?
C19B H19B 1.0000 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C24B 1.531(10) . ?
C22B C23B 1.548(10) . ?
C22B H22B 1.0000 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 C26 1.406(4) . ?
C25 C30 1.407(4) . ?
C25 N4 1.438(3) . ?
C26 C27 1.393(4) . ?
C26 C31 1.523(4) . ?
C27 C28 1.376(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(3) . ?
C29 H29 0.9500 . ?
C30 C34 1.521(4) . ?
C31 C32 1.531(5) . ?
C31 C33 1.531(5) . ?
C31 H31 1.0000 . ?
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 1.533(4) . ?
C34 C36 1.533(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.408(5) . ?
C37 C42 1.421(5) . ?
C37 Fe2 2.043(3) . ?
C37 H37 0.963(18) . ?
C38 C39 1.420(5) . ?
C38 Fe2 2.047(3) . ?
C38 H38 0.97(3) . ?
C39 C40 1.424(5) . ?
C39 Fe1 2.455(3) . ?
C39 Fe2 2.458(3) . ?
C39 H39 0.988(17) . ?
C40 C41 1.399(5) . ?
C40 Fe1 2.048(3) . ?
C40 H40 0.984(18) . ?
C41 C42 1.412(5) . ?
C41 Fe1 2.041(3) . ?
C41 H41 0.987(18) . ?
C42 Fe1 2.451(3) . ?
C42 Fe2 2.457(3) . ?
C42 H42 0.985(18) . ?
N1 Fe2 2.035(2) . ?
N2 Fe2 1.945(2) . ?
N3 Fe1 1.947(2) . ?
N4 Fe1 2.053(2) . ?
Fe1 Fe2 2.2866(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 115.2(2) . . ?
N1 C2 C1 123.6(2) . . ?
C3 C2 C1 121.2(2) . . ?
N2 C3 C4 119.7(2) . . ?
N2 C3 C2 112.9(2) . . ?
C4 C3 C2 127.3(2) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C8 C6 C5 126.3(2) . . ?
C8 C6 C7 117.1(2) . . ?
C5 C6 C7 116.6(2) . . ?
N2 C7 N3 114.9(2) . . ?
N2 C7 C6 122.7(2) . . ?
N3 C7 C6 122.3(2) . . ?
C9 C8 C6 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C6 C8 H8 120.0 . . ?
C8 C9 C10 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
N3 C10 C9 120.3(2) . . ?
N3 C10 C11 113.3(2) . . ?
C9 C10 C11 126.4(2) . . ?
N4 C11 C10 115.1(2) . . ?
N4 C11 C12 123.6(2) . . ?
C10 C11 C12 121.3(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.2(11) . . ?
C14 C13 N1 119.0(11) . . ?
C18 C13 N1 121.7(11) . . ?
C15 C14 C13 122.0(11) . . ?
C15 C14 C19 113.8(11) . . ?
C13 C14 C19 123.0(12) . . ?
C16 C15 C14 118.1(10) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C15 C16 C17 122.1(9) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 121.2(9) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 117.4(10) . . ?
C17 C18 C22 122.7(10) . . ?
C13 C18 C22 119.9(10) . . ?
C14 C19 C21 109.4(12) . . ?
C14 C19 C20 105.7(13) . . ?
C21 C19 C20 110.4(11) . . ?
C14 C19 H19 110.4 . . ?
C21 C19 H19 110.4 . . ?
C20 C19 H19 110.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 112.2(11) . . ?
C18 C22 C23 110.0(9) . . ?
C24 C22 C23 111.3(11) . . ?
C18 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18B C13B C14B 123.4(11) . . ?
C18B C13B N1 117.8(10) . . ?
C14B C13B N1 117.9(10) . . ?
C15B C14B C13B 114.1(9) . . ?
C15B C14B C19B 123.8(10) . . ?
C13B C14B C19B 121.5(10) . . ?
C16B C15B C14B 123.7(9) . . ?
C16B C15B H15B 118.2 . . ?
C14B C15B H15B 118.2 . . ?
C15B C16B C17B 120.3(9) . . ?
C15B C16B H16B 119.9 . . ?
C17B C16B H16B 119.9 . . ?
C16B C17B C18B 120.2(8) . . ?
C16B C17B H17B 119.9 . . ?
C18B C17B H17B 119.9 . . ?
C17B C18B C13B 117.9(9) . . ?
C17B C18B C22B 117.7(8) . . ?
C13B C18B C22B 124.3(9) . . ?
C21B C19B C14B 115.1(10) . . ?
C21B C19B C20B 107.8(9) . . ?
C14B C19B C20B 114.9(12) . . ?
C21B C19B H19B 106.1 . . ?
C14B C19B H19B 106.1 . . ?
C20B C19B H19B 106.1 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C18B C22B C24B 114.4(9) . . ?
C18B C22B C23B 109.8(7) . . ?
C24B C22B C23B 108.1(9) . . ?
C18B C22B H22B 108.1 . . ?
C24B C22B H22B 108.1 . . ?
C23B C22B H22B 108.1 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26 C25 C30 120.8(2) . . ?
C26 C25 N4 119.0(2) . . ?
C30 C25 N4 120.3(2) . . ?
C27 C26 C25 118.4(2) . . ?
C27 C26 C31 119.4(3) . . ?
C25 C26 C31 122.1(2) . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 121.3(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 118.3(2) . . ?
C29 C30 C34 118.8(2) . . ?
C25 C30 C34 122.9(2) . . ?
C26 C31 C32 112.8(3) . . ?
C26 C31 C33 109.8(3) . . ?
C32 C31 C33 109.3(3) . . ?
C26 C31 H31 108.3 . . ?
C32 C31 H31 108.3 . . ?
C33 C31 H31 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 112.2(3) . . ?
C30 C34 C36 111.2(2) . . ?
C35 C34 C36 108.7(2) . . ?
C30 C34 H34 108.2 . . ?
C35 C34 H34 108.2 . . ?
C36 C34 H34 108.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 118.2(3) . . ?
C38 C37 Fe2 70.02(17) . . ?
C42 C37 Fe2 88.46(19) . . ?
C38 C37 H37 123(2) . . ?
C42 C37 H37 119(2) . . ?
Fe2 C37 H37 115(2) . . ?
C37 C38 C39 117.6(3) . . ?
C37 C38 Fe2 69.70(18) . . ?
C39 C38 Fe2 88.36(19) . . ?
C37 C38 H38 123.0(19) . . ?
C39 C38 H38 119.4(19) . . ?
Fe2 C38 H38 113(2) . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 Fe1 104.8(2) . . ?
C40 C39 Fe1 56.48(16) . . ?
C38 C39 Fe2 56.38(16) . . ?
C40 C39 Fe2 104.8(2) . . ?
Fe1 C39 Fe2 55.48(7) . . ?
C38 C39 H39 117.3(19) . . ?
C40 C39 H39 120.0(19) . . ?
Fe1 C39 H39 121(2) . . ?
Fe2 C39 H39 119.6(19) . . ?
C41 C40 C39 117.7(3) . . ?
C41 C40 Fe1 69.74(18) . . ?
C39 C40 Fe1 88.09(18) . . ?
C41 C40 H40 122.7(19) . . ?
C39 C40 H40 119.5(19) . . ?
Fe1 C40 H40 115.7(19) . . ?
C40 C41 C42 118.7(3) . . ?
C40 C41 Fe1 70.24(17) . . ?
C42 C41 Fe1 88.49(19) . . ?
C40 C41 H41 122.2(19) . . ?
C42 C41 H41 119.1(19) . . ?
Fe1 C41 H41 111.5(19) . . ?
C41 C42 C37 120.1(3) . . ?
C41 C42 Fe1 56.35(16) . . ?
C37 C42 Fe1 104.6(2) . . ?
C41 C42 Fe2 104.6(2) . . ?
C37 C42 Fe2 56.21(16) . . ?
Fe1 C42 Fe2 55.53(7) . . ?
C41 C42 H42 121(2) . . ?
C37 C42 H42 118(2) . . ?
Fe1 C42 H42 117(2) . . ?
Fe2 C42 H42 115(2) . . ?
C2 N1 C13 119.6(19) . . ?
C2 N1 C13B 118.1(17) . . ?
C2 N1 Fe2 115.63(17) . . ?
C13 N1 Fe2 124.5(19) . . ?
C13B N1 Fe2 126.2(17) . . ?
C7 N2 C3 119.6(2) . . ?
C7 N2 Fe2 122.68(16) . . ?
C3 N2 Fe2 117.65(17) . . ?
C7 N3 C10 119.5(2) . . ?
C7 N3 Fe1 122.86(17) . . ?
C10 N3 Fe1 117.65(16) . . ?
C11 N4 C25 118.4(2) . . ?
C11 N4 Fe1 115.25(16) . . ?
C25 N4 Fe1 126.30(17) . . ?
N3 Fe1 C41 159.43(13) . . ?
N3 Fe1 C40 160.33(12) . . ?
C41 Fe1 C40 40.02(14) . . ?
N3 Fe1 N4 78.48(8) . . ?
C41 Fe1 N4 99.29(11) . . ?
C40 Fe1 N4 98.30(11) . . ?
N3 Fe1 Fe2 89.48(6) . . ?
C41 Fe1 Fe2 92.40(9) . . ?
C40 Fe1 Fe2 92.64(9) . . ?
N4 Fe1 Fe2 167.90(6) . . ?
N3 Fe1 C42 132.79(11) . . ?
C41 Fe1 C42 35.17(12) . . ?
C40 Fe1 C42 64.31(13) . . ?
N4 Fe1 C42 127.42(10) . . ?
Fe2 Fe1 C42 62.37(8) . . ?
N3 Fe1 C39 133.44(9) . . ?
C41 Fe1 C39 64.23(13) . . ?
C40 Fe1 C39 35.44(12) . . ?
N4 Fe1 C39 125.96(10) . . ?
Fe2 Fe1 C39 62.32(8) . . ?
C42 Fe1 C39 67.86(12) . . ?
N2 Fe2 N1 78.56(9) . . ?
N2 Fe2 C37 161.30(13) . . ?
N1 Fe2 C37 98.49(11) . . ?
N2 Fe2 C38 158.14(13) . . ?
N1 Fe2 C38 98.34(11) . . ?
C37 Fe2 C38 40.27(14) . . ?
N2 Fe2 Fe1 89.93(6) . . ?
N1 Fe2 Fe1 168.48(7) . . ?
C37 Fe2 Fe1 92.33(9) . . ?
C38 Fe2 Fe1 92.45(9) . . ?
N2 Fe2 C42 134.42(11) . . ?
N1 Fe2 C42 126.56(11) . . ?
C37 Fe2 C42 35.32(13) . . ?
C38 Fe2 C42 64.49(13) . . ?
Fe1 Fe2 C42 62.10(9) . . ?
N2 Fe2 C39 132.18(10) . . ?
N1 Fe2 C39 126.45(10) . . ?
C37 Fe2 C39 64.25(13) . . ?
C38 Fe2 C39 35.26(12) . . ?
Fe1 Fe2 C39 62.20(8) . . ?
C42 Fe2 C39 67.72(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.3(3) . . . . ?
C1 C2 C3 N2 180.0(2) . . . . ?
N1 C2 C3 C4 178.2(3) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
N2 C3 C4 C5 1.7(4) . . . . ?
C2 C3 C4 C5 -176.8(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C8 177.9(2) . . . . ?
C4 C5 C6 C7 -2.0(4) . . . . ?
C8 C6 C7 N2 -178.4(2) . . . . ?
C5 C6 C7 N2 1.5(3) . . . . ?
C8 C6 C7 N3 2.1(3) . . . . ?
C5 C6 C7 N3 -177.9(2) . . . . ?
C5 C6 C8 C9 178.9(2) . . . . ?
C7 C6 C8 C9 -1.1(3) . . . . ?
C6 C8 C9 C10 -0.7(4) . . . . ?
C8 C9 C10 N3 1.6(4) . . . . ?
C8 C9 C10 C11 -176.3(2) . . . . ?
N3 C10 C11 N4 1.3(3) . . . . ?
C9 C10 C11 N4 179.3(2) . . . . ?
N3 C10 C11 C12 -177.6(2) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C18 C13 C14 C15 2(5) . . . . ?
N1 C13 C14 C15 179(3) . . . . ?
C18 C13 C14 C19 -164(3) . . . . ?
N1 C13 C14 C19 12(5) . . . . ?
C13 C14 C15 C16 -1(4) . . . . ?
C19 C14 C15 C16 166.7(16) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 -0.2(18) . . . . ?
C16 C17 C18 C13 2(3) . . . . ?
C16 C17 C18 C22 -178.3(11) . . . . ?
C14 C13 C18 C17 -3(5) . . . . ?
N1 C13 C18 C17 -179(3) . . . . ?
C14 C13 C18 C22 177(3) . . . . ?
N1 C13 C18 C22 1(5) . . . . ?
C15 C14 C19 C21 70(2) . . . . ?
C13 C14 C19 C21 -123(3) . . . . ?
C15 C14 C19 C20 -49(2) . . . . ?
C13 C14 C19 C20 118(3) . . . . ?
C17 C18 C22 C24 -49.0(15) . . . . ?
C13 C18 C22 C24 131(3) . . . . ?
C17 C18 C22 C23 75.5(16) . . . . ?
C13 C18 C22 C23 -104(3) . . . . ?
C18B C13B C14B C15B -6(4) . . . . ?
N1 C13B C14B C15B -176(2) . . . . ?
C18B C13B C14B C19B 165(3) . . . . ?
N1 C13B C14B C19B -4(4) . . . . ?
C13B C14B C15B C16B 2(3) . . . . ?
C19B C14B C15B C16B -169.4(16) . . . . ?
C14B C15B C16B C17B 1(2) . . . . ?
C15B C16B C17B C18B -0.6(15) . . . . ?
C16B C17B C18B C13B -3(2) . . . . ?
C16B C17B C18B C22B -179.6(9) . . . . ?
C14B C13B C18B C17B 7(4) . . . . ?
N1 C13B C18B C17B 177(2) . . . . ?
C14B C13B C18B C22B -177(2) . . . . ?
N1 C13B C18B C22B -7(4) . . . . ?
C15B C14B C19B C21B 40(2) . . . . ?
C13B C14B C19B C21B -131(3) . . . . ?
C15B C14B C19B C20B -86(2) . . . . ?
C13B C14B C19B C20B 103(3) . . . . ?
C17B C18B C22B C24B -44.6(13) . . . . ?
C13B C18B C22B C24B 139(2) . . . . ?
C17B C18B C22B C23B 77.1(12) . . . . ?
C13B C18B C22B C23B -99(2) . . . . ?
C30 C25 C26 C27 0.4(4) . . . . ?
N4 C25 C26 C27 -179.6(2) . . . . ?
C30 C25 C26 C31 177.8(3) . . . . ?
N4 C25 C26 C31 -2.2(4) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C31 C26 C27 C28 -177.8(3) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C28 C29 C30 C25 0.1(4) . . . . ?
C28 C29 C30 C34 178.3(3) . . . . ?
C26 C25 C30 C29 -0.3(4) . . . . ?
N4 C25 C30 C29 179.8(2) . . . . ?
C26 C25 C30 C34 -178.5(3) . . . . ?
N4 C25 C30 C34 1.5(4) . . . . ?
C27 C26 C31 C32 -52.4(4) . . . . ?
C25 C26 C31 C32 130.3(3) . . . . ?
C27 C26 C31 C33 69.8(4) . . . . ?
C25 C26 C31 C33 -107.6(3) . . . . ?
C29 C30 C34 C35 60.1(3) . . . . ?
C25 C30 C34 C35 -121.7(3) . . . . ?
C29 C30 C34 C36 -61.9(3) . . . . ?
C25 C30 C34 C36 116.3(3) . . . . ?
C42 C37 C38 C39 0.0(4) . . . . ?
Fe2 C37 C38 C39 -76.8(2) . . . . ?
C42 C37 C38 Fe2 76.9(3) . . . . ?
C37 C38 C39 C40 -21.9(4) . . . . ?
Fe2 C38 C39 C40 -87.9(3) . . . . ?
C37 C38 C39 Fe1 37.6(3) . . . . ?
Fe2 C38 C39 Fe1 -28.41(17) . . . . ?
C37 C38 C39 Fe2 66.0(2) . . . . ?
C38 C39 C40 C41 22.1(4) . . . . ?
Fe1 C39 C40 C41 -65.9(2) . . . . ?
Fe2 C39 C40 C41 -37.2(3) . . . . ?
C38 C39 C40 Fe1 88.0(3) . . . . ?
Fe2 C39 C40 Fe1 28.63(18) . . . . ?
C39 C40 C41 C42 -0.3(4) . . . . ?
Fe1 C40 C41 C42 -76.8(3) . . . . ?
C39 C40 C41 Fe1 76.5(2) . . . . ?
C40 C41 C42 C37 -21.5(4) . . . . ?
Fe1 C41 C42 C37 -87.9(3) . . . . ?
C40 C41 C42 Fe1 66.4(2) . . . . ?
C40 C41 C42 Fe2 37.6(3) . . . . ?
Fe1 C41 C42 Fe2 -28.78(19) . . . . ?
C38 C37 C42 C41 21.6(4) . . . . ?
Fe2 C37 C42 C41 87.9(3) . . . . ?
C38 C37 C42 Fe1 -37.7(3) . . . . ?
Fe2 C37 C42 Fe1 28.62(19) . . . . ?
C38 C37 C42 Fe2 -66.3(2) . . . . ?
C3 C2 N1 C13 174.3(7) . . . . ?
C1 C2 N1 C13 -6.0(8) . . . . ?
C3 C2 N1 C13B 179.7(6) . . . . ?
C1 C2 N1 C13B -0.6(7) . . . . ?
C3 C2 N1 Fe2 0.6(3) . . . . ?
C1 C2 N1 Fe2 -179.7(2) . . . . ?
C14 C13 N1 C2 -84(4) . . . . ?
C18 C13 N1 C2 92(3) . . . . ?
C14 C13 N1 Fe2 89(3) . . . . ?
C18 C13 N1 Fe2 -95(3) . . . . ?
C18B C13B N1 C2 102(3) . . . . ?
C14B C13B N1 C2 -87(3) . . . . ?
C18B C13B N1 Fe2 -79(3) . . . . ?
C14B C13B N1 Fe2 92(3) . . . . ?
N3 C7 N2 C3 -179.9(2) . . . . ?
C6 C7 N2 C3 0.6(3) . . . . ?
N3 C7 N2 Fe2 -3.5(3) . . . . ?
C6 C7 N2 Fe2 177.01(17) . . . . ?
C4 C3 N2 C7 -2.2(3) . . . . ?
C2 C3 N2 C7 176.5(2) . . . . ?
C4 C3 N2 Fe2 -178.81(18) . . . . ?
C2 C3 N2 Fe2 -0.1(3) . . . . ?
N2 C7 N3 C10 179.3(2) . . . . ?
C6 C7 N3 C10 -1.2(3) . . . . ?
N2 C7 N3 Fe1 1.2(3) . . . . ?
C6 C7 N3 Fe1 -179.33(17) . . . . ?
C9 C10 N3 C7 -0.6(3) . . . . ?
C11 C10 N3 C7 177.5(2) . . . . ?
C9 C10 N3 Fe1 177.57(17) . . . . ?
C11 C10 N3 Fe1 -4.3(3) . . . . ?
C10 C11 N4 C25 -176.4(2) . . . . ?
C12 C11 N4 C25 2.4(4) . . . . ?
C10 C11 N4 Fe1 2.0(3) . . . . ?
C12 C11 N4 Fe1 -179.1(2) . . . . ?
C26 C25 N4 C11 93.9(3) . . . . ?
C30 C25 N4 C11 -86.1(3) . . . . ?
C26 C25 N4 Fe1 -84.3(3) . . . . ?
C30 C25 N4 Fe1 95.6(3) . . . . ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1519015'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2016-12-14 downloaded from the CCDC.
;

# data_MB-3-173F

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H49 Cl Fe2 N4, C6 H6'
_chemical_formula_sum            'C45 H55 Cl Fe2 N4'
_chemical_formula_weight         799.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3766(5)
_cell_length_b                   9.8778(8)
_cell_length_c                   23.678(2)
_cell_angle_alpha                94.489(5)
_cell_angle_beta                 98.981(5)
_cell_angle_gamma                107.591(5)
_cell_volume                     2046.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    58270
_cell_measurement_theta_min      4.867
_cell_measurement_theta_max      72.056

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.549
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
'Rigaku Rapid II curved image plate diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58270
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.867
_diffrn_reflns_theta_max         72.056
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7767
_reflns_number_gt                6589
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A methyl group was rotationally disordered. The positions of the hydrogen atoms
on the allyl fragment were refined, and the C-H distances were restrained to be
similar to each other.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+3.2586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7767
_refine_ls_number_parameters     495
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.68064(5) 0.89752(5) 0.32637(2) 0.02080(12) Uani 1 1 d . . . . .
Fe2 Fe 0.75464(5) 1.05146(5) 0.25477(2) 0.01997(12) Uani 1 1 d . . . . .
C2 C 0.3651(3) 0.8296(3) 0.33598(12) 0.0222(6) Uani 1 1 d . . . . .
Cl3 Cl 0.73341(8) 0.80616(7) 0.23967(3) 0.02471(15) Uani 1 1 d . . . . .
C4 C 0.1698(3) 0.9046(3) 0.28149(12) 0.0257(6) Uani 1 1 d . . . . .
H4 H 0.0665 0.9019 0.2729 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2774(3) 0.9874(3) 0.25149(12) 0.0240(6) Uani 1 1 d . . . . .
C6 C 0.4309(3) 0.9878(3) 0.26719(11) 0.0220(6) Uani 1 1 d . . . . .
C8 C 0.5066(3) 1.1263(3) 0.19331(12) 0.0227(6) Uani 1 1 d . . . . .
C9 C 0.3597(3) 1.1331(3) 0.17823(13) 0.0275(6) Uani 1 1 d . . . . .
H9 H 0.3373 1.1848 0.1477 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4284(4) 0.6271(4) 0.10783(15) 0.0421(9) Uani 1 1 d . . . . .
H10 H 0.5049 0.6099 0.1350 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3691(4) 0.7342(4) 0.12183(16) 0.0452(9) Uani 1 1 d . . . . .
H11 H 0.4049 0.7910 0.1586 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2584(4) 0.7590(4) 0.08272(18) 0.0467(9) Uani 1 1 d . . . . .
H12 H 0.2181 0.8333 0.0924 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2051(4) 0.6766(4) 0.02941(17) 0.0449(9) Uani 1 1 d . . . . .
H13 H 0.1284 0.6937 0.0024 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2650(4) 0.5684(4) 0.01574(14) 0.0395(8) Uani 1 1 d . . . . .
H14 H 0.2283 0.5103 -0.0207 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3770(4) 0.5450(4) 0.05462(15) 0.0369(8) Uani 1 1 d . . . . .
H15 H 0.4191 0.4721 0.0448 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4247(3) 0.7471(3) 0.37460(12) 0.0236(6) Uani 1 1 d . . . . .
C17 C 0.3253(4) 0.6448(3) 0.40709(13) 0.0298(7) Uani 1 1 d . . . . .
H17A H 0.3734 0.5733 0.4186 0.045 Uiso 0.60(4) 1 calc R U P . .
H17B H 0.2256 0.5966 0.3823 0.045 Uiso 0.60(4) 1 calc R U P . .
H17C H 0.3120 0.6978 0.4416 0.045 Uiso 0.60(4) 1 calc R U P . .
H17D H 0.2340 0.6718 0.4097 0.045 Uiso 0.40(4) 1 calc R U P . .
H17E H 0.3817 0.6486 0.4460 0.045 Uiso 0.40(4) 1 calc R U P . .
H17F H 0.2953 0.5473 0.3867 0.045 Uiso 0.40(4) 1 calc R U P . .
C19 C 0.6510(3) 0.6985(3) 0.41794(12) 0.0252(6) Uani 1 1 d . . . . .
C20 C 0.6973(4) 0.5835(3) 0.39721(13) 0.0306(7) Uani 1 1 d . . . . .
C21 C 0.7895(4) 0.5329(4) 0.43606(15) 0.0375(8) Uani 1 1 d . . . . .
H21 H 0.8220 0.4558 0.4229 0.045 Uiso 1 1 calc R U . . .
C22 C 0.8353(4) 0.5920(4) 0.49347(16) 0.0430(9) Uani 1 1 d . . . . .
H22 H 0.8998 0.5567 0.5192 0.052 Uiso 1 1 calc R U . . .
C23 C 0.7863(4) 0.7029(4) 0.51319(14) 0.0369(8) Uani 1 1 d . . . . .
H23 H 0.8176 0.7429 0.5527 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6925(3) 0.7572(3) 0.47665(12) 0.0279(7) Uani 1 1 d . . . . .
C25 C 0.6370(4) 0.8752(4) 0.50116(13) 0.0316(7) Uani 1 1 d . . . . .
H25 H 0.5598 0.8900 0.4701 0.038 Uiso 1 1 calc R U . . .
C26 C 0.7643(4) 1.0184(4) 0.52007(16) 0.0447(9) Uani 1 1 d . . . . .
H26A H 0.8048 1.0537 0.4864 0.067 Uiso 1 1 calc R U . . .
H26B H 0.8460 1.0050 0.5481 0.067 Uiso 1 1 calc R U . . .
H26C H 0.7237 1.0881 0.5379 0.067 Uiso 1 1 calc R U . . .
C27 C 0.5586(5) 0.8312(5) 0.55192(15) 0.0471(9) Uani 1 1 d . . . . .
H27A H 0.4824 0.7359 0.5408 0.071 Uiso 1 1 calc R U . . .
H27B H 0.5084 0.9007 0.5625 0.071 Uiso 1 1 calc R U . . .
H27C H 0.6346 0.8286 0.5849 0.071 Uiso 1 1 calc R U . . .
C28 C 0.6271(3) 1.1732(3) 0.16208(12) 0.0235(6) Uani 1 1 d . . . . .
C29 C 0.6054(4) 1.2492(4) 0.11033(13) 0.0290(7) Uani 1 1 d . . . . .
H29A H 0.6949 1.2661 0.0921 0.044 Uiso 1 1 calc R U . . .
H29B H 0.5924 1.3412 0.1226 0.044 Uiso 1 1 calc R U . . .
H29C H 0.5146 1.1899 0.0827 0.044 Uiso 1 1 calc R U . . .
C31 C 0.8733(3) 1.1728(3) 0.14710(11) 0.0207(6) Uani 1 1 d . . . . .
C32 C 0.8758(3) 1.0639(3) 0.10563(11) 0.0198(6) Uani 1 1 d . . . . .
C33 C 0.9923(3) 1.0954(3) 0.07347(12) 0.0248(6) Uani 1 1 d . . . . .
H33 H 0.9981 1.0222 0.0462 0.030 Uiso 1 1 calc R U . . .
C34 C 1.0988(3) 1.2300(3) 0.08033(12) 0.0259(6) Uani 1 1 d . . . . .
H34 H 1.1738 1.2503 0.0567 0.031 Uiso 1 1 calc R U . . .
C35 C 1.0957(3) 1.3350(3) 0.12179(13) 0.0268(6) Uani 1 1 d . . . . .
H35 H 1.1697 1.4273 0.1266 0.032 Uiso 1 1 calc R U . . .
C36 C 0.9864(3) 1.3084(3) 0.15674(12) 0.0225(6) Uani 1 1 d . . . . .
C37 C 0.9930(4) 1.4260(3) 0.20294(13) 0.0286(7) Uani 1 1 d . . . . .
H37 H 0.9138 1.3852 0.2262 0.034 Uiso 1 1 calc R U . . .
C38 C 1.1483(4) 1.4759(4) 0.24340(14) 0.0378(8) Uani 1 1 d . . . . .
H38A H 1.2263 1.5288 0.2229 0.057 Uiso 1 1 calc R U . . .
H38B H 1.1735 1.3925 0.2562 0.057 Uiso 1 1 calc R U . . .
H38C H 1.1449 1.5385 0.2770 0.057 Uiso 1 1 calc R U . . .
C39 C 0.9582(4) 1.5525(3) 0.17743(15) 0.0378(8) Uani 1 1 d . . . . .
H39A H 1.0347 1.5947 0.1545 0.057 Uiso 1 1 calc R U . . .
H39B H 0.9608 1.6248 0.2087 0.057 Uiso 1 1 calc R U . . .
H39C H 0.8569 1.5191 0.1528 0.057 Uiso 1 1 calc R U . . .
C40 C 0.9523(3) 1.1694(3) 0.30909(13) 0.0278(6) Uani 1 1 d D . . . .
H40A H 1.033(3) 1.137(3) 0.2964(14) 0.033 Uiso 1 1 d D U . . .
H40B H 0.973(4) 1.272(2) 0.3065(14) 0.033 Uiso 1 1 d D U . . .
C41 C 0.8857(4) 1.1121(4) 0.35552(13) 0.0309(7) Uani 1 1 d . . . . .
H41 H 0.830(4) 1.169(4) 0.3740(15) 0.037 Uiso 1 1 d . U . . .
C42 C 0.8914(4) 0.9850(4) 0.37769(13) 0.0317(7) Uani 1 1 d D . . . .
H42A H 0.876(4) 0.974(4) 0.4174(10) 0.038 Uiso 1 1 d D U . . .
H42B H 0.957(3) 0.936(3) 0.3617(14) 0.038 Uiso 1 1 d D U . . .
C43 C 0.7561(3) 0.9171(3) 0.09294(12) 0.0234(6) Uani 1 1 d . . . . .
H43 H 0.6928 0.9083 0.1236 0.028 Uiso 1 1 calc R U . . .
C44 C 0.8259(4) 0.7966(3) 0.09400(14) 0.0318(7) Uani 1 1 d . . . . .
H44A H 0.7448 0.7042 0.0891 0.048 Uiso 1 1 calc R U . . .
H44B H 0.8949 0.8090 0.1310 0.048 Uiso 1 1 calc R U . . .
H44C H 0.8830 0.7988 0.0626 0.048 Uiso 1 1 calc R U . . .
C45 C 0.6512(4) 0.9038(3) 0.03492(13) 0.0312(7) Uani 1 1 d . . . . .
H45A H 0.7108 0.9130 0.0041 0.047 Uiso 1 1 calc R U . . .
H45B H 0.6040 0.9798 0.0359 0.047 Uiso 1 1 calc R U . . .
H45C H 0.5716 0.8102 0.0276 0.047 Uiso 1 1 calc R U . . .
C46 C 0.6433(4) 0.5153(4) 0.33482(14) 0.0359(8) Uani 1 1 d . . . . .
H46 H 0.6044 0.5835 0.3129 0.043 Uiso 1 1 calc R U . . .
C47 C 0.7675(5) 0.4876(5) 0.30659(18) 0.0569(11) Uani 1 1 d . . . . .
H47A H 0.7263 0.4496 0.2658 0.085 Uiso 1 1 calc R U . . .
H47B H 0.8054 0.4178 0.3260 0.085 Uiso 1 1 calc R U . . .
H47C H 0.8512 0.5774 0.3096 0.085 Uiso 1 1 calc R U . . .
C48 C 0.5104(5) 0.3765(4) 0.32904(16) 0.0535(10) Uani 1 1 d . . . . .
H48A H 0.4706 0.3399 0.2881 0.080 Uiso 1 1 calc R U . . .
H48B H 0.4297 0.3955 0.3469 0.080 Uiso 1 1 calc R U . . .
H48C H 0.5458 0.3053 0.3484 0.080 Uiso 1 1 calc R U . . .
C49 C 0.2462(3) 1.0662(3) 0.20673(12) 0.0274(7) Uani 1 1 d . . . . .
H49 H 0.1469 1.0732 0.1962 0.033 Uiso 1 1 calc R U . . .
N50 N 0.5714(3) 0.7624(3) 0.37704(10) 0.0226(5) Uani 1 1 d . . . . .
N51 N 0.4745(3) 0.9150(3) 0.30893(10) 0.0222(5) Uani 1 1 d . . . . .
N52 N 0.5421(3) 1.0576(3) 0.23968(10) 0.0227(5) Uani 1 1 d . . . . .
N53 N 0.7530(3) 1.1411(2) 0.18017(10) 0.0208(5) Uani 1 1 d . . . . .
C3 C 0.2145(3) 0.8278(3) 0.32302(12) 0.0252(6) Uani 1 1 d . . . . .
H3 H 0.1416 0.7731 0.3431 0.030 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
Fe1 N51 1.975(2) . ?
Fe1 N50 2.020(2) . ?
Fe1 C42 2.045(3) . ?
Fe1 C41 2.357(3) . ?
Fe1 Cl3 2.3601(8) . ?
Fe1 Fe2 2.4086(6) . ?
Fe2 N52 1.989(2) . ?
Fe2 N53 2.037(2) . ?
Fe2 C40 2.040(3) . ?
Fe2 Cl3 2.3642(8) . ?
Fe2 C41 2.444(3) . ?
C2 C3 1.392(4) . ?
C2 N51 1.393(4) . ?
C2 C16 1.430(4) . ?
C4 C3 1.377(4) . ?
C4 C5 1.417(4) . ?
C4 H4 0.9500 . ?
C5 C49 1.409(4) . ?
C5 C6 1.428(4) . ?
C6 N51 1.350(4) . ?
C6 N52 1.354(4) . ?
C8 N52 1.384(4) . ?
C8 C9 1.391(4) . ?
C8 C28 1.427(4) . ?
C9 C49 1.376(4) . ?
C9 H9 0.9500 . ?
C10 C15 1.375(5) . ?
C10 C11 1.377(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N50 1.329(4) . ?
C16 C17 1.503(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C19 C24 1.410(4) . ?
C19 C20 1.413(4) . ?
C19 N50 1.431(4) . ?
C20 C21 1.389(4) . ?
C20 C46 1.516(5) . ?
C21 C22 1.384(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.524(4) . ?
C25 C26 1.529(5) . ?
C25 C27 1.529(4) . ?
C25 H25 1.0000 . ?
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 N53 1.330(3) . ?
C28 C29 1.505(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.407(4) . ?
C31 C36 1.411(4) . ?
C31 N53 1.444(3) . ?
C32 C33 1.400(4) . ?
C32 C43 1.515(4) . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.511(4) . ?
C37 C39 1.528(4) . ?
C37 C38 1.529(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.420(4) . ?
C40 H40A 0.98(2) . ?
C40 H40B 0.98(2) . ?
C41 C42 1.410(5) . ?
C41 H41 1.00(3) . ?
C42 H42A 0.98(2) . ?
C42 H42B 0.99(2) . ?
C43 C44 1.522(4) . ?
C43 C45 1.531(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.511(5) . ?
C46 C48 1.528(5) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C3 H3 0.9500 . ?

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
N51 Fe1 N50 78.96(10) . . ?
N51 Fe1 C42 143.94(12) . . ?
N50 Fe1 C42 100.96(11) . . ?
N51 Fe1 C41 116.89(11) . . ?
N50 Fe1 C41 127.76(10) . . ?
C42 Fe1 C41 36.50(12) . . ?
N51 Fe1 Cl3 107.56(7) . . ?
N50 Fe1 Cl3 120.17(7) . . ?
C42 Fe1 Cl3 103.45(10) . . ?
C41 Fe1 Cl3 102.65(8) . . ?
N51 Fe1 Fe2 89.05(7) . . ?
N50 Fe1 Fe2 167.29(7) . . ?
C42 Fe1 Fe2 91.20(9) . . ?
C41 Fe1 Fe2 61.70(8) . . ?
Cl3 Fe1 Fe2 59.43(2) . . ?
N52 Fe2 N53 79.60(9) . . ?
N52 Fe2 C40 135.30(11) . . ?
N53 Fe2 C40 106.41(11) . . ?
N52 Fe2 Cl3 105.62(8) . . ?
N53 Fe2 Cl3 112.40(7) . . ?
C40 Fe2 Cl3 111.96(9) . . ?
N52 Fe2 Fe1 87.37(7) . . ?
N53 Fe2 Fe1 162.04(7) . . ?
C40 Fe2 Fe1 91.55(9) . . ?
Cl3 Fe2 Fe1 59.27(2) . . ?
N52 Fe2 C41 115.72(10) . . ?
N53 Fe2 C41 139.16(11) . . ?
C40 Fe2 C41 35.50(11) . . ?
Cl3 Fe2 C41 99.96(8) . . ?
Fe1 Fe2 C41 58.12(8) . . ?
C3 C2 N51 120.1(3) . . ?
C3 C2 C16 126.8(3) . . ?
N51 C2 C16 113.1(2) . . ?
Fe1 Cl3 Fe2 61.30(2) . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C49 C5 C4 126.1(3) . . ?
C49 C5 C6 117.1(3) . . ?
C4 C5 C6 116.8(3) . . ?
N51 C6 N52 115.3(2) . . ?
N51 C6 C5 122.6(3) . . ?
N52 C6 C5 122.1(3) . . ?
N52 C8 C9 119.7(3) . . ?
N52 C8 C28 113.9(2) . . ?
C9 C8 C28 126.1(3) . . ?
C49 C9 C8 121.2(3) . . ?
C49 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C15 C10 C11 120.1(4) . . ?
C15 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
N50 C16 C2 115.0(3) . . ?
N50 C16 C17 123.0(3) . . ?
C2 C16 C17 121.8(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17D 109.5 . . ?
H17A C17 H17D 141.1 . . ?
H17B C17 H17D 56.3 . . ?
H17C C17 H17D 56.3 . . ?
C16 C17 H17E 109.5 . . ?
H17A C17 H17E 56.3 . . ?
H17B C17 H17E 141.1 . . ?
H17C C17 H17E 56.3 . . ?
H17D C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17A C17 H17F 56.3 . . ?
H17B C17 H17F 56.3 . . ?
H17C C17 H17F 141.1 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C24 C19 C20 121.2(3) . . ?
C24 C19 N50 120.3(3) . . ?
C20 C19 N50 118.3(3) . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 C46 121.4(3) . . ?
C19 C20 C46 120.6(3) . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 121.6(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C19 118.0(3) . . ?
C23 C24 C25 119.4(3) . . ?
C19 C24 C25 122.6(3) . . ?
C24 C25 C26 113.0(3) . . ?
C24 C25 C27 111.0(3) . . ?
C26 C25 C27 109.3(3) . . ?
C24 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N53 C28 C8 116.3(2) . . ?
N53 C28 C29 123.6(3) . . ?
C8 C28 C29 120.1(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 121.0(2) . . ?
C32 C31 N53 118.1(2) . . ?
C36 C31 N53 120.9(2) . . ?
C33 C32 C31 117.9(3) . . ?
C33 C32 C43 118.9(2) . . ?
C31 C32 C43 123.2(2) . . ?
C34 C33 C32 121.7(3) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 121.4(3) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 118.3(3) . . ?
C35 C36 C37 118.8(3) . . ?
C31 C36 C37 122.8(3) . . ?
C36 C37 C39 112.1(3) . . ?
C36 C37 C38 110.4(3) . . ?
C39 C37 C38 110.6(3) . . ?
C36 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 Fe2 87.99(19) . . ?
C41 C40 H40A 120(2) . . ?
Fe2 C40 H40A 106(2) . . ?
C41 C40 H40B 119(2) . . ?
Fe2 C40 H40B 111(2) . . ?
H40A C40 H40B 110(3) . . ?
C42 C41 C40 126.8(3) . . ?
C42 C41 Fe1 59.61(17) . . ?
C40 C41 Fe1 113.4(2) . . ?
C42 C41 Fe2 108.8(2) . . ?
C40 C41 Fe2 56.51(16) . . ?
Fe1 C41 Fe2 60.18(7) . . ?
C42 C41 H41 118(2) . . ?
C40 C41 H41 115(2) . . ?
Fe1 C41 H41 98(2) . . ?
Fe2 C41 H41 105(2) . . ?
C41 C42 Fe1 83.89(19) . . ?
C41 C42 H42A 119(2) . . ?
Fe1 C42 H42A 106(2) . . ?
C41 C42 H42B 116(2) . . ?
Fe1 C42 H42B 106(2) . . ?
H42A C42 H42B 118(3) . . ?
C32 C43 C44 112.4(2) . . ?
C32 C43 C45 109.8(2) . . ?
C44 C43 C45 111.0(2) . . ?
C32 C43 H43 107.8 . . ?
C44 C43 H43 107.8 . . ?
C45 C43 H43 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C20 113.9(3) . . ?
C47 C46 C48 109.9(3) . . ?
C20 C46 C48 111.0(3) . . ?
C47 C46 H46 107.3 . . ?
C20 C46 H46 107.3 . . ?
C48 C46 H46 107.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C9 C49 C5 119.9(3) . . ?
C9 C49 H49 120.0 . . ?
C5 C49 H49 120.0 . . ?
C16 N50 C19 121.5(2) . . ?
C16 N50 Fe1 116.45(19) . . ?
C19 N50 Fe1 121.75(18) . . ?
C6 N51 C2 119.3(2) . . ?
C6 N51 Fe1 123.60(18) . . ?
C2 N51 Fe1 116.41(19) . . ?
C6 N52 C8 119.7(2) . . ?
C6 N52 Fe2 124.60(19) . . ?
C8 N52 Fe2 115.27(18) . . ?
C28 N53 C31 119.1(2) . . ?
C28 N53 Fe2 114.43(18) . . ?
C31 N53 Fe2 126.51(17) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?

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
C3 C4 C5 C49 177.4(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C49 C5 C6 N51 -179.2(3) . . . . ?
C4 C5 C6 N51 -0.8(4) . . . . ?
C49 C5 C6 N52 -1.6(4) . . . . ?
C4 C5 C6 N52 176.9(3) . . . . ?
N52 C8 C9 C49 -3.4(4) . . . . ?
C28 C8 C9 C49 170.5(3) . . . . ?
C15 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C10 1.2(5) . . . . ?
C11 C10 C15 C14 -1.0(5) . . . . ?
C3 C2 C16 N50 176.4(3) . . . . ?
N51 C2 C16 N50 -1.8(4) . . . . ?
C3 C2 C16 C17 -0.2(4) . . . . ?
N51 C2 C16 C17 -178.4(2) . . . . ?
C24 C19 C20 C21 -2.2(5) . . . . ?
N50 C19 C20 C21 172.7(3) . . . . ?
C24 C19 C20 C46 176.0(3) . . . . ?
N50 C19 C20 C46 -9.1(4) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C46 C20 C21 C22 -178.0(3) . . . . ?
C20 C21 C22 C23 1.1(5) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 C19 -1.7(5) . . . . ?
C22 C23 C24 C25 177.6(3) . . . . ?
C20 C19 C24 C23 2.9(5) . . . . ?
N50 C19 C24 C23 -171.9(3) . . . . ?
C20 C19 C24 C25 -176.3(3) . . . . ?
N50 C19 C24 C25 8.9(4) . . . . ?
C23 C24 C25 C26 69.2(4) . . . . ?
C19 C24 C25 C26 -111.6(3) . . . . ?
C23 C24 C25 C27 -54.1(4) . . . . ?
C19 C24 C25 C27 125.1(3) . . . . ?
N52 C8 C28 N53 2.1(4) . . . . ?
C9 C8 C28 N53 -172.1(3) . . . . ?
N52 C8 C28 C29 179.7(3) . . . . ?
C9 C8 C28 C29 5.6(5) . . . . ?
C36 C31 C32 C33 -1.2(4) . . . . ?
N53 C31 C32 C33 179.7(2) . . . . ?
C36 C31 C32 C43 -179.1(3) . . . . ?
N53 C31 C32 C43 1.8(4) . . . . ?
C31 C32 C33 C34 -2.3(4) . . . . ?
C43 C32 C33 C34 175.7(3) . . . . ?
C32 C33 C34 C35 3.2(4) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C34 C35 C36 C31 -2.9(4) . . . . ?
C34 C35 C36 C37 177.5(3) . . . . ?
C32 C31 C36 C35 3.8(4) . . . . ?
N53 C31 C36 C35 -177.2(2) . . . . ?
C32 C31 C36 C37 -176.7(3) . . . . ?
N53 C31 C36 C37 2.4(4) . . . . ?
C35 C36 C37 C39 67.3(4) . . . . ?
C31 C36 C37 C39 -112.2(3) . . . . ?
C35 C36 C37 C38 -56.5(4) . . . . ?
C31 C36 C37 C38 124.0(3) . . . . ?
Fe2 C40 C41 C42 89.3(3) . . . . ?
Fe2 C40 C41 Fe1 20.8(2) . . . . ?
C40 C41 C42 Fe1 -97.8(3) . . . . ?
Fe2 C41 C42 Fe1 -35.99(17) . . . . ?
C33 C32 C43 C44 52.5(3) . . . . ?
C31 C32 C43 C44 -129.7(3) . . . . ?
C33 C32 C43 C45 -71.5(3) . . . . ?
C31 C32 C43 C45 106.3(3) . . . . ?
C21 C20 C46 C47 -46.1(5) . . . . ?
C19 C20 C46 C47 135.7(3) . . . . ?
C21 C20 C46 C48 78.5(4) . . . . ?
C19 C20 C46 C48 -99.7(4) . . . . ?
C8 C9 C49 C5 -1.0(5) . . . . ?
C4 C5 C49 C9 -174.9(3) . . . . ?
C6 C5 C49 C9 3.4(4) . . . . ?
C2 C16 N50 C19 173.5(2) . . . . ?
C17 C16 N50 C19 -10.0(4) . . . . ?
C2 C16 N50 Fe1 0.0(3) . . . . ?
C17 C16 N50 Fe1 176.6(2) . . . . ?
C24 C19 N50 C16 -74.4(4) . . . . ?
C20 C19 N50 C16 110.7(3) . . . . ?
C24 C19 N50 Fe1 98.7(3) . . . . ?
C20 C19 N50 Fe1 -76.2(3) . . . . ?
N52 C6 N51 C2 -174.3(2) . . . . ?
C5 C6 N51 C2 3.5(4) . . . . ?
N52 C6 N51 Fe1 -4.1(3) . . . . ?
C5 C6 N51 Fe1 173.7(2) . . . . ?
C3 C2 N51 C6 -4.7(4) . . . . ?
C16 C2 N51 C6 173.6(2) . . . . ?
C3 C2 N51 Fe1 -175.5(2) . . . . ?
C16 C2 N51 Fe1 2.8(3) . . . . ?
N51 C6 N52 C8 175.1(2) . . . . ?
C5 C6 N52 C8 -2.7(4) . . . . ?
N51 C6 N52 Fe2 2.6(3) . . . . ?
C5 C6 N52 Fe2 -175.1(2) . . . . ?
C9 C8 N52 C6 5.2(4) . . . . ?
C28 C8 N52 C6 -169.4(2) . . . . ?
C9 C8 N52 Fe2 178.3(2) . . . . ?
C28 C8 N52 Fe2 3.7(3) . . . . ?
C8 C28 N53 C31 173.9(2) . . . . ?
C29 C28 N53 C31 -3.6(4) . . . . ?
C8 C28 N53 Fe2 -6.8(3) . . . . ?
C29 C28 N53 Fe2 175.7(2) . . . . ?
C32 C31 N53 C28 -93.9(3) . . . . ?
C36 C31 N53 C28 87.1(3) . . . . ?
C32 C31 N53 Fe2 86.9(3) . . . . ?
C36 C31 N53 Fe2 -92.2(3) . . . . ?
C5 C4 C3 C2 -0.4(4) . . . . ?
N51 C2 C3 C4 3.2(4) . . . . ?
C16 C2 C3 C4 -174.9(3) . . . . ?

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1016846'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2016-12-14 downloaded from the CCDC.
;

# data_CU003

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H49 Cl N4 Ni2'
_chemical_formula_weight         726.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.0650(6)
_cell_length_b                   16.6481(6)
_cell_length_c                   29.4529(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7386.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    34784
_cell_measurement_theta_min      4.198
_cell_measurement_theta_max      72.226

_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.165
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
'Rigaku Rapid II curved image plate diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34784
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         4.198
_diffrn_reflns_theta_max         72.226
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7043
_reflns_number_gt                4182
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev816 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Positions of H atoms of the metal coordinated benzene ring were refined 
with C-H distances restrained to 1.00(2) Angstroms. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+11.0436P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000119(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7043
_refine_ls_number_parameters     441
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1778(3) 0.3519(3) 0.12468(16) 0.0563(13) Uani 1 1 d . . . . .
H1A H -0.2176 0.3561 0.0985 0.085 Uiso 1 1 calc R U . . .
H1B H -0.2126 0.3553 0.1527 0.085 Uiso 1 1 calc R U . . .
H1C H -0.1465 0.3003 0.1237 0.085 Uiso 1 1 calc R U . . .
C2 C -0.1117(3) 0.4190(2) 0.12338(14) 0.0411(10) Uani 1 1 d . . . . .
C3 C -0.0457(3) 0.4228(2) 0.08827(14) 0.0408(10) Uani 1 1 d . . . . .
C4 C -0.0318(3) 0.3647(3) 0.05396(14) 0.0444(11) Uani 1 1 d . . . . .
H4 H -0.0676 0.3178 0.0531 0.053 Uiso 1 1 calc R U . . .
C5 C 0.0328(3) 0.3756(3) 0.02208(14) 0.0447(11) Uani 1 1 d . . . . .
H5 H 0.0425 0.3363 -0.0008 0.054 Uiso 1 1 calc R U . . .
C6 C 0.0854(3) 0.4461(2) 0.02353(13) 0.0402(10) Uani 1 1 d . . . . .
C7 C 0.0677(3) 0.5023(2) 0.05848(13) 0.0368(10) Uani 1 1 d . . . . .
C8 C 0.1543(3) 0.4649(3) -0.00715(14) 0.0467(11) Uani 1 1 d . . . . .
H8 H 0.1686 0.4291 -0.0312 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2003(3) 0.5352(3) -0.00199(14) 0.0467(11) Uani 1 1 d . . . . .
H9 H 0.2471 0.5479 -0.0224 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1792(3) 0.5887(3) 0.03313(13) 0.0408(10) Uani 1 1 d . . . . .
C11 C 0.2213(3) 0.6646(3) 0.04257(14) 0.0428(11) Uani 1 1 d . . . . .
C12 C 0.2986(3) 0.6933(3) 0.01483(16) 0.0616(14) Uani 1 1 d . . . . .
H12A H 0.3485 0.6560 0.0185 0.092 Uiso 1 1 calc R U . . .
H12B H 0.3164 0.7469 0.0251 0.092 Uiso 1 1 calc R U . . .
H12C H 0.2815 0.6957 -0.0172 0.092 Uiso 1 1 calc R U . . .
C13 C -0.1735(3) 0.4818(3) 0.18877(14) 0.0429(10) Uani 1 1 d . . . . .
C14 C -0.2543(3) 0.5203(3) 0.18109(15) 0.0458(11) Uani 1 1 d . . . . .
C15 C -0.3144(3) 0.5225(3) 0.21666(16) 0.0550(12) Uani 1 1 d . . . . .
H15 H -0.3693 0.5497 0.2127 0.066 Uiso 1 1 calc R U . . .
C16 C -0.2967(3) 0.4863(3) 0.25753(17) 0.0599(13) Uani 1 1 d . . . . .
H16 H -0.3399 0.4866 0.2811 0.072 Uiso 1 1 calc R U . . .
C17 C -0.2156(3) 0.4495(3) 0.26414(16) 0.0572(13) Uani 1 1 d . . . . .
H17 H -0.2035 0.4246 0.2925 0.069 Uiso 1 1 calc R U . . .
C18 C -0.1517(3) 0.4482(3) 0.23042(15) 0.0473(11) Uani 1 1 d . . . . .
C19 C -0.2780(3) 0.5574(3) 0.13564(17) 0.0556(13) Uani 1 1 d . . . . .
H19 H -0.2257 0.5506 0.1151 0.067 Uiso 1 1 calc R U . . .
C20 C -0.3562(3) 0.5136(3) 0.11397(17) 0.0676(15) Uani 1 1 d . . . . .
H20A H -0.3681 0.5365 0.0839 0.101 Uiso 1 1 calc R U . . .
H20B H -0.4088 0.5197 0.1332 0.101 Uiso 1 1 calc R U . . .
H20C H -0.3418 0.4564 0.1109 0.101 Uiso 1 1 calc R U . . .
C21 C -0.2968(4) 0.6468(3) 0.13926(19) 0.0739(16) Uani 1 1 d . . . . .
H21A H -0.3111 0.6682 0.1091 0.111 Uiso 1 1 calc R U . . .
H21B H -0.2442 0.6743 0.1512 0.111 Uiso 1 1 calc R U . . .
H21C H -0.3471 0.6556 0.1598 0.111 Uiso 1 1 calc R U . . .
C22 C -0.0617(3) 0.4097(3) 0.23933(17) 0.0628(14) Uani 1 1 d . . . . .
H22 H -0.0185 0.4333 0.2173 0.075 Uiso 1 1 calc R U . . .
C23 C -0.0647(4) 0.3196(3) 0.23115(17) 0.0814(18) Uani 1 1 d . . . . .
H23A H -0.0774 0.3092 0.1991 0.122 Uiso 1 1 calc R U . . .
H23B H -0.1114 0.2957 0.2500 0.122 Uiso 1 1 calc R U . . .
H23C H -0.0073 0.2959 0.2392 0.122 Uiso 1 1 calc R U . . .
C24 C -0.0274(4) 0.4266(3) 0.28688(18) 0.0761(17) Uani 1 1 d . . . . .
H24A H 0.0332 0.4059 0.2898 0.114 Uiso 1 1 calc R U . . .
H24B H -0.0659 0.4002 0.3092 0.114 Uiso 1 1 calc R U . . .
H24C H -0.0274 0.4847 0.2923 0.114 Uiso 1 1 calc R U . . .
C25 C 0.2252(3) 0.7783(3) 0.09210(14) 0.0451(11) Uani 1 1 d . . . . .
C26 C 0.3000(3) 0.7759(3) 0.12038(15) 0.0521(12) Uani 1 1 d . . . . .
C27 C 0.3327(3) 0.8496(3) 0.13543(15) 0.0591(14) Uani 1 1 d . . . . .
H27 H 0.3836 0.8504 0.1545 0.071 Uiso 1 1 calc R U . . .
C28 C 0.2934(4) 0.9211(3) 0.12343(16) 0.0619(15) Uani 1 1 d . . . . .
H28 H 0.3179 0.9705 0.1336 0.074 Uiso 1 1 calc R U . . .
C29 C 0.2182(4) 0.9211(3) 0.09661(16) 0.0578(13) Uani 1 1 d . . . . .
H29 H 0.1904 0.9707 0.0894 0.069 Uiso 1 1 calc R U . . .
C30 C 0.1820(3) 0.8497(3) 0.07989(14) 0.0487(12) Uani 1 1 d . . . . .
C31 C 0.3418(3) 0.6974(3) 0.13587(18) 0.0662(15) Uani 1 1 d . . . . .
H31 H 0.3090 0.6523 0.1210 0.079 Uiso 1 1 calc R U . . .
C32 C 0.3333(4) 0.6874(4) 0.1878(2) 0.096(2) Uani 1 1 d . . . . .
H32A H 0.2704 0.6872 0.1963 0.144 Uiso 1 1 calc R U . . .
H32B H 0.3635 0.7320 0.2031 0.144 Uiso 1 1 calc R U . . .
H32C H 0.3606 0.6365 0.1970 0.144 Uiso 1 1 calc R U . . .
C33 C 0.4391(4) 0.6916(4) 0.1220(2) 0.091(2) Uani 1 1 d . . . . .
H33A H 0.4442 0.6980 0.0890 0.137 Uiso 1 1 calc R U . . .
H33B H 0.4626 0.6390 0.1309 0.137 Uiso 1 1 calc R U . . .
H33C H 0.4730 0.7341 0.1372 0.137 Uiso 1 1 calc R U . . .
C34 C 0.0990(3) 0.8492(3) 0.05121(16) 0.0556(13) Uani 1 1 d . . . . .
H34 H 0.0694 0.7962 0.0563 0.067 Uiso 1 1 calc R U . . .
C35 C 0.0329(5) 0.9134(4) 0.0642(2) 0.116(3) Uani 1 1 d . . . . .
H35A H -0.0227 0.9049 0.0476 0.174 Uiso 1 1 calc R U . . .
H35B H 0.0571 0.9664 0.0566 0.174 Uiso 1 1 calc R U . . .
H35C H 0.0213 0.9107 0.0969 0.174 Uiso 1 1 calc R U . . .
C36 C 0.1203(4) 0.8545(4) 0.00143(17) 0.0849(19) Uani 1 1 d . . . . .
H36A H 0.0655 0.8492 -0.0163 0.127 Uiso 1 1 calc R U . . .
H36B H 0.1614 0.8112 -0.0068 0.127 Uiso 1 1 calc R U . . .
H36C H 0.1479 0.9065 -0.0051 0.127 Uiso 1 1 calc R U . . .
C37 C -0.0277(3) 0.6241(3) 0.19611(15) 0.0495(12) Uani 1 1 d D . . . .
H37A H -0.076(2) 0.666(2) 0.1918(14) 0.059 Uiso 1 1 d D U . . .
H37B H -0.035(3) 0.582(2) 0.2196(11) 0.059 Uiso 1 1 d D U . . .
C38 C 0.0599(3) 0.6468(3) 0.18368(13) 0.0457(11) Uani 1 1 d D . . . .
H38 H 0.111(2) 0.613(2) 0.1916(13) 0.055 Uiso 1 1 d D U . . .
C39 C 0.0812(3) 0.7210(3) 0.16240(15) 0.0487(12) Uani 1 1 d D . . . .
H39A H 0.1433(16) 0.740(2) 0.1677(14) 0.058 Uiso 1 1 d D U . . .
H39B H 0.033(2) 0.762(2) 0.1563(14) 0.058 Uiso 1 1 d D U . . .
N1 N -0.1095(2) 0.4794(2) 0.15215(11) 0.0416(8) Uani 1 1 d . . . . .
N2 N 0.0043(2) 0.4906(2) 0.09028(11) 0.0380(8) Uani 1 1 d . . . . .
N3 N 0.1125(2) 0.5715(2) 0.06308(10) 0.0377(8) Uani 1 1 d . . . . .
N4 N 0.1861(2) 0.7037(2) 0.07713(11) 0.0453(9) Uani 1 1 d . . . . .
Cl1 Cl -0.07086(7) 0.68083(6) 0.09095(4) 0.0466(3) Uani 1 1 d . . . . .
Ni1 Ni -0.02686(5) 0.56396(4) 0.13829(2) 0.0419(2) Uani 1 1 d . . . . .
Ni2 Ni 0.08573(5) 0.65485(4) 0.10669(2) 0.0414(2) 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
C1 C2 1.498(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.314(5) . ?
C2 C3 1.436(6) . ?
C3 N2 1.358(5) . ?
C3 C4 1.415(6) . ?
C4 C5 1.364(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(6) . ?
C5 H5 0.9500 . ?
C6 C8 1.412(6) . ?
C6 C7 1.417(5) . ?
C7 N3 1.342(5) . ?
C7 N2 1.352(5) . ?
C8 C9 1.369(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(5) . ?
C9 H9 0.9500 . ?
C10 N3 1.367(5) . ?
C10 C11 1.440(6) . ?
C11 N4 1.320(5) . ?
C11 C12 1.501(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.388(6) . ?
C13 C14 1.395(6) . ?
C13 N1 1.447(5) . ?
C14 C15 1.385(6) . ?
C14 C19 1.517(6) . ?
C15 C16 1.372(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(6) . ?
C17 H17 0.9500 . ?
C18 C22 1.521(6) . ?
C19 C21 1.518(6) . ?
C19 C20 1.525(7) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.519(7) . ?
C22 C24 1.519(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.401(6) . ?
C25 C26 1.402(6) . ?
C25 N4 1.444(5) . ?
C26 C27 1.394(6) . ?
C26 C31 1.521(7) . ?
C27 C28 1.377(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(6) . ?
C29 H29 0.9500 . ?
C30 C34 1.509(6) . ?
C31 C33 1.524(7) . ?
C31 C32 1.545(7) . ?
C31 H31 1.0000 . ?
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 C36 1.503(7) . ?
C34 C35 1.511(7) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.420(6) . ?
C37 Ni1 1.976(4) . ?
C37 H37A 1.012(19) . ?
C37 H37B 0.993(19) . ?
C38 C39 1.422(6) . ?
C38 Ni2 2.305(4) . ?
C38 Ni1 2.323(4) . ?
C38 H38 0.980(19) . ?
C39 Ni2 1.977(4) . ?
C39 H39A 0.999(19) . ?
C39 H39B 1.010(19) . ?
N1 Ni1 1.924(4) . ?
N2 Ni1 1.926(3) . ?
N3 Ni2 1.933(3) . ?
N4 Ni2 1.925(4) . ?
Cl1 Ni2 2.4427(13) . ?
Cl1 Ni1 2.4837(13) . ?
Ni1 Ni2 2.4563(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 114.4(4) . . ?
N1 C2 C1 124.8(4) . . ?
C3 C2 C1 120.8(4) . . ?
N2 C3 C4 121.2(4) . . ?
N2 C3 C2 112.9(4) . . ?
C4 C3 C2 125.9(4) . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C8 C6 C5 125.2(4) . . ?
C8 C6 C7 117.1(4) . . ?
C5 C6 C7 117.7(4) . . ?
N3 C7 N2 114.2(3) . . ?
N3 C7 C6 123.1(4) . . ?
N2 C7 C6 122.7(4) . . ?
C9 C8 C6 119.5(4) . . ?
C9 C8 H8 120.3 . . ?
C6 C8 H8 120.3 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N3 C10 C9 120.6(4) . . ?
N3 C10 C11 112.5(4) . . ?
C9 C10 C11 126.8(4) . . ?
N4 C11 C10 113.9(4) . . ?
N4 C11 C12 125.1(4) . . ?
C10 C11 C12 121.0(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 122.4(4) . . ?
C18 C13 N1 119.3(4) . . ?
C14 C13 N1 118.2(4) . . ?
C15 C14 C13 117.4(4) . . ?
C15 C14 C19 120.2(4) . . ?
C13 C14 C19 122.4(4) . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 119.4(5) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 121.5(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 117.5(4) . . ?
C17 C18 C22 120.2(4) . . ?
C13 C18 C22 122.2(4) . . ?
C14 C19 C21 112.4(4) . . ?
C14 C19 C20 110.9(4) . . ?
C21 C19 C20 110.8(4) . . ?
C14 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 109.8(4) . . ?
C23 C22 C18 111.2(5) . . ?
C24 C22 C18 112.6(4) . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C18 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 123.3(4) . . ?
C30 C25 N4 117.5(4) . . ?
C26 C25 N4 119.0(4) . . ?
C27 C26 C25 116.6(5) . . ?
C27 C26 C31 121.0(5) . . ?
C25 C26 C31 122.4(4) . . ?
C28 C27 C26 121.8(5) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 121.4(5) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 116.8(5) . . ?
C29 C30 C34 121.7(5) . . ?
C25 C30 C34 121.5(4) . . ?
C26 C31 C33 111.8(5) . . ?
C26 C31 C32 110.9(5) . . ?
C33 C31 C32 109.8(5) . . ?
C26 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C30 111.6(4) . . ?
C36 C34 C35 110.3(5) . . ?
C30 C34 C35 113.6(5) . . ?
C36 C34 H34 107.0 . . ?
C30 C34 H34 107.0 . . ?
C35 C34 H34 107.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Ni1 84.7(3) . . ?
C38 C37 H37A 117(3) . . ?
Ni1 C37 H37A 104(2) . . ?
C38 C37 H37B 118(3) . . ?
Ni1 C37 H37B 104(3) . . ?
H37A C37 H37B 119(4) . . ?
C37 C38 C39 123.7(5) . . ?
C37 C38 Ni2 115.2(3) . . ?
C39 C38 Ni2 58.5(2) . . ?
C37 C38 Ni1 57.9(2) . . ?
C39 C38 Ni1 112.9(3) . . ?
Ni2 C38 Ni1 64.12(11) . . ?
C37 C38 H38 121(3) . . ?
C39 C38 H38 115(3) . . ?
Ni2 C38 H38 98(2) . . ?
Ni1 C38 H38 104(3) . . ?
C38 C39 Ni2 83.7(3) . . ?
C38 C39 H39A 115(3) . . ?
Ni2 C39 H39A 106(2) . . ?
C38 C39 H39B 120(3) . . ?
Ni2 C39 H39B 105(2) . . ?
H39A C39 H39B 119(4) . . ?
C2 N1 C13 119.0(4) . . ?
C2 N1 Ni1 116.0(3) . . ?
C13 N1 Ni1 124.7(3) . . ?
C7 N2 C3 118.8(3) . . ?
C7 N2 Ni1 126.1(3) . . ?
C3 N2 Ni1 115.1(3) . . ?
C7 N3 C10 119.0(3) . . ?
C7 N3 Ni2 125.3(3) . . ?
C10 N3 Ni2 115.6(3) . . ?
C11 N4 C25 119.8(4) . . ?
C11 N4 Ni2 117.1(3) . . ?
C25 N4 Ni2 123.1(3) . . ?
Ni2 Cl1 Ni1 59.81(3) . . ?
N1 Ni1 N2 81.34(14) . . ?
N1 Ni1 C37 100.61(17) . . ?
N2 Ni1 C37 162.84(19) . . ?
N1 Ni1 C38 132.58(15) . . ?
N2 Ni1 C38 131.43(16) . . ?
C37 Ni1 C38 37.48(17) . . ?
N1 Ni1 Ni2 168.07(11) . . ?
N2 Ni1 Ni2 86.79(10) . . ?
C37 Ni1 Ni2 91.07(14) . . ?
C38 Ni1 Ni2 57.59(11) . . ?
N1 Ni1 Cl1 121.33(11) . . ?
N2 Ni1 Cl1 98.60(10) . . ?
C37 Ni1 Cl1 94.90(15) . . ?
C38 Ni1 Cl1 90.47(12) . . ?
Ni2 Ni1 Cl1 59.27(3) . . ?
N4 Ni2 N3 80.73(15) . . ?
N4 Ni2 C39 99.62(18) . . ?
N3 Ni2 C39 163.35(18) . . ?
N4 Ni2 C38 127.04(16) . . ?
N3 Ni2 C38 130.32(16) . . ?
C39 Ni2 C38 37.82(17) . . ?
N4 Ni2 Cl1 126.72(11) . . ?
N3 Ni2 Cl1 101.70(11) . . ?
C39 Ni2 Cl1 91.47(15) . . ?
C38 Ni2 Cl1 91.93(12) . . ?
N4 Ni2 Ni1 166.94(11) . . ?
N3 Ni2 Ni1 87.36(10) . . ?
C39 Ni2 Ni1 90.27(14) . . ?
C38 Ni2 Ni1 58.30(12) . . ?
Cl1 Ni2 Ni1 60.92(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -2.9(5) . . . . ?
C1 C2 C3 N2 175.3(4) . . . . ?
N1 C2 C3 C4 177.9(4) . . . . ?
C1 C2 C3 C4 -3.9(7) . . . . ?
N2 C3 C4 C5 0.2(6) . . . . ?
C2 C3 C4 C5 179.3(4) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C5 C6 C8 179.9(4) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C8 C6 C7 N3 0.6(6) . . . . ?
C5 C6 C7 N3 -179.4(4) . . . . ?
C8 C6 C7 N2 -179.1(4) . . . . ?
C5 C6 C7 N2 0.9(6) . . . . ?
C5 C6 C8 C9 -179.9(4) . . . . ?
C7 C6 C8 C9 0.1(6) . . . . ?
C6 C8 C9 C10 -0.5(6) . . . . ?
C8 C9 C10 N3 0.4(6) . . . . ?
C8 C9 C10 C11 -179.7(4) . . . . ?
N3 C10 C11 N4 -2.0(5) . . . . ?
C9 C10 C11 N4 178.2(4) . . . . ?
N3 C10 C11 C12 177.5(4) . . . . ?
C9 C10 C11 C12 -2.4(7) . . . . ?
C18 C13 C14 C15 -1.6(7) . . . . ?
N1 C13 C14 C15 -179.6(4) . . . . ?
C18 C13 C14 C19 179.7(4) . . . . ?
N1 C13 C14 C19 1.7(6) . . . . ?
C13 C14 C15 C16 -1.8(7) . . . . ?
C19 C14 C15 C16 177.0(4) . . . . ?
C14 C15 C16 C17 2.6(8) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C16 C17 C18 C13 -3.1(7) . . . . ?
C16 C17 C18 C22 177.9(5) . . . . ?
C14 C13 C18 C17 4.0(7) . . . . ?
N1 C13 C18 C17 -178.1(4) . . . . ?
C14 C13 C18 C22 -177.0(4) . . . . ?
N1 C13 C18 C22 0.9(7) . . . . ?
C15 C14 C19 C21 60.7(6) . . . . ?
C13 C14 C19 C21 -120.7(5) . . . . ?
C15 C14 C19 C20 -63.9(6) . . . . ?
C13 C14 C19 C20 114.7(5) . . . . ?
C17 C18 C22 C23 84.8(6) . . . . ?
C13 C18 C22 C23 -94.2(5) . . . . ?
C17 C18 C22 C24 -39.0(6) . . . . ?
C13 C18 C22 C24 142.1(5) . . . . ?
C30 C25 C26 C27 -1.8(6) . . . . ?
N4 C25 C26 C27 -177.3(4) . . . . ?
C30 C25 C26 C31 175.6(4) . . . . ?
N4 C25 C26 C31 0.1(6) . . . . ?
C25 C26 C27 C28 0.4(7) . . . . ?
C31 C26 C27 C28 -177.0(4) . . . . ?
C26 C27 C28 C29 1.5(7) . . . . ?
C27 C28 C29 C30 -2.1(7) . . . . ?
C28 C29 C30 C25 0.7(6) . . . . ?
C28 C29 C30 C34 179.0(4) . . . . ?
C26 C25 C30 C29 1.3(6) . . . . ?
N4 C25 C30 C29 176.8(4) . . . . ?
C26 C25 C30 C34 -177.0(4) . . . . ?
N4 C25 C30 C34 -1.4(6) . . . . ?
C27 C26 C31 C33 -60.7(6) . . . . ?
C25 C26 C31 C33 122.1(5) . . . . ?
C27 C26 C31 C32 62.2(6) . . . . ?
C25 C26 C31 C32 -115.0(5) . . . . ?
C29 C30 C34 C36 91.2(6) . . . . ?
C25 C30 C34 C36 -90.6(5) . . . . ?
C29 C30 C34 C35 -34.2(6) . . . . ?
C25 C30 C34 C35 143.9(5) . . . . ?
Ni1 C37 C38 C39 97.7(4) . . . . ?
Ni1 C37 C38 Ni2 30.0(3) . . . . ?
C37 C38 C39 Ni2 -101.1(4) . . . . ?
Ni1 C38 C39 Ni2 -35.4(3) . . . . ?
C3 C2 N1 C13 179.7(4) . . . . ?
C1 C2 N1 C13 1.5(6) . . . . ?
C3 C2 N1 Ni1 5.4(5) . . . . ?
C1 C2 N1 Ni1 -172.7(3) . . . . ?
C18 C13 N1 C2 92.3(5) . . . . ?
C14 C13 N1 C2 -89.7(5) . . . . ?
C18 C13 N1 Ni1 -94.0(4) . . . . ?
C14 C13 N1 Ni1 84.0(4) . . . . ?
N3 C7 N2 C3 179.1(3) . . . . ?
C6 C7 N2 C3 -1.2(6) . . . . ?
N3 C7 N2 Ni1 1.8(5) . . . . ?
C6 C7 N2 Ni1 -178.5(3) . . . . ?
C4 C3 N2 C7 0.6(6) . . . . ?
C2 C3 N2 C7 -178.6(3) . . . . ?
C4 C3 N2 Ni1 178.3(3) . . . . ?
C2 C3 N2 Ni1 -1.0(4) . . . . ?
N2 C7 N3 C10 179.0(3) . . . . ?
C6 C7 N3 C10 -0.7(6) . . . . ?
N2 C7 N3 Ni2 -5.7(5) . . . . ?
C6 C7 N3 Ni2 174.6(3) . . . . ?
C9 C10 N3 C7 0.2(6) . . . . ?
C11 C10 N3 C7 -179.7(3) . . . . ?
C9 C10 N3 Ni2 -175.6(3) . . . . ?
C11 C10 N3 Ni2 4.6(4) . . . . ?
C10 C11 N4 C25 176.3(4) . . . . ?
C12 C11 N4 C25 -3.1(6) . . . . ?
C10 C11 N4 Ni2 -1.6(5) . . . . ?
C12 C11 N4 Ni2 179.0(3) . . . . ?
C30 C25 N4 C11 103.3(5) . . . . ?
C26 C25 N4 C11 -80.9(5) . . . . ?
C30 C25 N4 Ni2 -79.0(4) . . . . ?
C26 C25 N4 Ni2 96.8(4) . . . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1519017'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2016-12-14 downloaded from the CCDC.
;

# data_MB-3-173-G

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H49 Cl Co2 N4'
_chemical_formula_weight         727.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.7910(4)
_cell_length_b                   45.9431(19)
_cell_length_c                   9.9343(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.797(3)
_cell_angle_gamma                90
_cell_volume                     3612.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    50530
_cell_measurement_theta_min      5.625
_cell_measurement_theta_max      72.001

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    8.113
_shelx_estimated_absorpt_T_min   0.376
_shelx_estimated_absorpt_T_max   0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
'Rigaku Rapid II curved image plate diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50530
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         5.625
_diffrn_reflns_theta_max         72.001
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             6803
_reflns_number_gt                5009
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The positions of the hydrogen atoms on the allyl fragment were refined,
and the C-H distances were restrained to be similar to each other.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+19.7181P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6803
_refine_ls_number_parameters     440
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.11733(9) 0.13268(2) 0.32774(8) 0.01541(19) Uani 1 1 d . . . . .
Co2 Co 0.20653(9) 0.08970(2) 0.52037(8) 0.01495(18) Uani 1 1 d . . . . .
Cl3 Cl 0.33133(14) 0.13534(2) 0.56954(13) 0.0182(2) Uani 1 1 d . . . . .
N1 N 0.0286(5) 0.16908(8) 0.2234(4) 0.0176(9) Uani 1 1 d . . . . .
N2 N -0.0868(5) 0.13397(8) 0.3573(4) 0.0152(8) Uani 1 1 d . . . . .
N3 N -0.0061(5) 0.09653(8) 0.5277(4) 0.0157(8) Uani 1 1 d . . . . .
N4 N 0.2435(5) 0.06442(8) 0.6884(4) 0.0155(8) Uani 1 1 d . . . . .
C1 C -0.2290(7) 0.20056(10) 0.1140(6) 0.0235(11) Uani 1 1 d . . . . .
H1A H -0.1557 0.2135 0.0900 0.035 Uiso 1 1 calc R U . . .
H1B H -0.2775 0.2113 0.1713 0.035 Uiso 1 1 calc R U . . .
H1C H -0.3202 0.1933 0.0213 0.035 Uiso 1 1 calc R U . . .
C2 C -0.1278(6) 0.17545(10) 0.2049(5) 0.0182(10) Uani 1 1 d . . . . .
C3 C -0.1942(6) 0.15662(10) 0.2821(5) 0.0174(10) Uani 1 1 d . . . . .
C4 C -0.3453(6) 0.16108(10) 0.2942(5) 0.0183(10) Uani 1 1 d . . . . .
H4 H -0.4202 0.1762 0.2388 0.022 Uiso 1 1 calc R U . . .
C5 C -0.3851(6) 0.14362(10) 0.3862(6) 0.0215(11) Uani 1 1 d . . . . .
H5 H -0.4874 0.1467 0.3948 0.026 Uiso 1 1 calc R U . . .
C6 C -0.2740(6) 0.12096(10) 0.4688(5) 0.0161(10) Uani 1 1 d . . . . .
C7 C -0.1241(6) 0.11708(10) 0.4501(5) 0.0149(10) Uani 1 1 d . . . . .
C8 C -0.2980(6) 0.10256(10) 0.5722(6) 0.0208(11) Uani 1 1 d . . . . .
H8 H -0.3994 0.1038 0.5839 0.025 Uiso 1 1 calc R U . . .
C9 C -0.1753(6) 0.08298(10) 0.6555(5) 0.0187(10) Uani 1 1 d . . . . .
H9 H -0.1907 0.0711 0.7268 0.022 Uiso 1 1 calc R U . . .
C10 C -0.0274(6) 0.08040(9) 0.6358(5) 0.0154(10) Uani 1 1 d . . . . .
C11 C 0.1152(6) 0.06273(10) 0.7252(5) 0.0157(10) Uani 1 1 d . . . . .
C12 C 0.1200(6) 0.04553(11) 0.8549(6) 0.0225(11) Uani 1 1 d . . . . .
H12A H 0.0263 0.0316 0.8197 0.034 Uiso 1 1 calc R U . . .
H12B H 0.1095 0.0587 0.9278 0.034 Uiso 1 1 calc R U . . .
H12C H 0.2275 0.0350 0.9021 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1192(6) 0.18940(10) 0.1743(6) 0.0172(10) Uani 1 1 d . . . . .
C14 C 0.2273(6) 0.20914(10) 0.2819(6) 0.0218(11) Uani 1 1 d . . . . .
C15 C 0.3181(7) 0.22900(11) 0.2397(7) 0.0285(12) Uani 1 1 d . . . . .
H15 H 0.3892 0.2428 0.3104 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3062(7) 0.22898(12) 0.0966(7) 0.0333(14) Uani 1 1 d . . . . .
H16 H 0.3698 0.2425 0.0698 0.040 Uiso 1 1 calc R U . . .
C17 C 0.2011(7) 0.20913(11) -0.0083(7) 0.0294(12) Uani 1 1 d . . . . .
H17 H 0.1927 0.2094 -0.1070 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1080(6) 0.18882(10) 0.0290(6) 0.0216(11) Uani 1 1 d . . . . .
C19 C 0.2414(7) 0.20983(11) 0.4402(6) 0.0253(12) Uani 1 1 d . . . . .
H19 H 0.2119 0.1899 0.4621 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4190(8) 0.21667(14) 0.5600(7) 0.0423(16) Uani 1 1 d . . . . .
H20A H 0.5002 0.2034 0.5492 0.063 Uiso 1 1 calc R U . . .
H20B H 0.4224 0.2142 0.6593 0.063 Uiso 1 1 calc R U . . .
H20C H 0.4481 0.2368 0.5484 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1121(7) 0.23108(12) 0.4526(7) 0.0339(14) Uani 1 1 d . . . . .
H21A H 0.1291 0.2506 0.4213 0.051 Uiso 1 1 calc R U . . .
H21B H 0.1277 0.2318 0.5564 0.051 Uiso 1 1 calc R U . . .
H21C H -0.0027 0.2244 0.3879 0.051 Uiso 1 1 calc R U . . .
C22 C -0.0013(7) 0.16714(11) -0.0886(6) 0.0233(11) Uani 1 1 d . . . . .
H22 H -0.0537 0.1538 -0.0409 0.028 Uiso 1 1 calc R U . . .
C23 C 0.1046(8) 0.14852(12) -0.1437(6) 0.0348(14) Uani 1 1 d . . . . .
H23A H 0.0333 0.1334 -0.2111 0.052 Uiso 1 1 calc R U . . .
H23B H 0.1973 0.1394 -0.0580 0.052 Uiso 1 1 calc R U . . .
H23C H 0.1511 0.1609 -0.1973 0.052 Uiso 1 1 calc R U . . .
C24 C -0.1440(8) 0.18209(12) -0.2200(6) 0.0361(14) Uani 1 1 d . . . . .
H24A H -0.0962 0.1946 -0.2721 0.054 Uiso 1 1 calc R U . . .
H24B H -0.2104 0.1940 -0.1831 0.054 Uiso 1 1 calc R U . . .
H24C H -0.2170 0.1673 -0.2893 0.054 Uiso 1 1 calc R U . . .
C25 C 0.3968(6) 0.04796(10) 0.7654(5) 0.0160(10) Uani 1 1 d . . . . .
C26 C 0.5399(6) 0.06293(10) 0.8709(5) 0.0167(10) Uani 1 1 d . . . . .
C27 C 0.6940(6) 0.04809(10) 0.9325(5) 0.0197(10) Uani 1 1 d . . . . .
H27 H 0.7928 0.0579 1.0002 0.024 Uiso 1 1 calc R U . . .
C28 C 0.7048(6) 0.01922(11) 0.8963(5) 0.0204(11) Uani 1 1 d . . . . .
H28 H 0.8103 0.0094 0.9400 0.024 Uiso 1 1 calc R U . . .
C29 C 0.5623(6) 0.00471(10) 0.7967(6) 0.0222(11) Uani 1 1 d . . . . .
H29 H 0.5709 -0.0151 0.7739 0.027 Uiso 1 1 calc R U . . .
C30 C 0.4064(6) 0.01871(10) 0.7295(5) 0.0164(10) Uani 1 1 d . . . . .
C31 C 0.5267(7) 0.09364(10) 0.9212(6) 0.0222(11) Uani 1 1 d . . . . .
H31 H 0.4199 0.1024 0.8447 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6720(7) 0.11374(11) 0.9383(6) 0.0273(12) Uani 1 1 d . . . . .
H32A H 0.6860 0.1136 0.8457 0.041 Uiso 1 1 calc R U . . .
H32B H 0.7763 0.1070 1.0213 0.041 Uiso 1 1 calc R U . . .
H32C H 0.6469 0.1336 0.9589 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5123(8) 0.09231(11) 1.0691(7) 0.0321(13) Uani 1 1 d . . . . .
H33A H 0.4907 0.1119 1.0961 0.048 Uiso 1 1 calc R U . . .
H33B H 0.6180 0.0848 1.1477 0.048 Uiso 1 1 calc R U . . .
H33C H 0.4189 0.0794 1.0582 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2541(6) 0.00179(10) 0.6196(6) 0.0210(11) Uani 1 1 d . . . . .
H34 H 0.1584 0.0158 0.5717 0.025 Uiso 1 1 calc R U . . .
C35 C 0.2880(7) -0.01229(11) 0.4960(6) 0.0291(12) Uani 1 1 d . . . . .
H35A H 0.1817 -0.0196 0.4176 0.044 Uiso 1 1 calc R U . . .
H35B H 0.3675 -0.0285 0.5378 0.044 Uiso 1 1 calc R U . . .
H35C H 0.3364 0.0022 0.4533 0.044 Uiso 1 1 calc R U . . .
C36 C 0.1987(7) -0.02176(11) 0.6980(6) 0.0283(12) Uani 1 1 d . . . . .
H36A H 0.1055 -0.0330 0.6233 0.042 Uiso 1 1 calc R U . . .
H36B H 0.1610 -0.0126 0.7674 0.042 Uiso 1 1 calc R U . . .
H36C H 0.2940 -0.0347 0.7537 0.042 Uiso 1 1 calc R U . . .
C37 C 0.1720(7) 0.10660(11) 0.1906(6) 0.0229(11) Uani 1 1 d D . . . .
H37A H 0.288(4) 0.1105(11) 0.209(6) 0.027 Uiso 1 1 d D U . . .
H37B H 0.085(6) 0.1121(11) 0.093(4) 0.027 Uiso 1 1 d D U . . .
C38 C 0.1446(7) 0.08178(10) 0.2591(6) 0.0207(11) Uani 1 1 d . . . . .
H38 H 0.026(7) 0.0748(11) 0.213(6) 0.025 Uiso 1 1 d . U . . .
C39 C 0.2615(7) 0.06555(11) 0.3767(6) 0.0227(11) Uani 1 1 d D . . . .
H39A H 0.246(7) 0.0452(7) 0.396(6) 0.027 Uiso 1 1 d D U . . .
H39B H 0.381(4) 0.0688(11) 0.406(6) 0.027 Uiso 1 1 d D 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 N2 1.942(4) . ?
Co1 N1 1.943(4) . ?
Co1 C37 2.023(5) . ?
Co1 Cl3 2.3218(13) . ?
Co1 C38 2.477(5) . ?
Co1 Co2 2.6212(10) . ?
Co2 N3 1.928(4) . ?
Co2 N4 1.942(4) . ?
Co2 C39 2.025(5) . ?
Co2 Cl3 2.3179(13) . ?
Co2 C38 2.436(5) . ?
N1 C2 1.338(6) . ?
N1 C13 1.443(6) . ?
N2 C7 1.349(6) . ?
N2 C3 1.385(6) . ?
N3 C7 1.366(6) . ?
N3 C10 1.382(6) . ?
N4 C11 1.331(6) . ?
N4 C25 1.441(6) . ?
C1 C2 1.496(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.437(7) . ?
C3 C4 1.401(7) . ?
C4 C5 1.371(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(6) . ?
C5 H5 0.9500 . ?
C6 C8 1.415(6) . ?
C6 C7 1.420(7) . ?
C8 C9 1.371(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.431(6) . ?
C11 C12 1.496(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.404(7) . ?
C13 C14 1.409(7) . ?
C14 C15 1.392(7) . ?
C14 C19 1.523(7) . ?
C15 C16 1.379(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(7) . ?
C17 H17 0.9500 . ?
C18 C22 1.518(7) . ?
C19 C20 1.528(8) . ?
C19 C21 1.543(7) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.525(7) . ?
C22 C23 1.530(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.402(6) . ?
C25 C26 1.416(6) . ?
C26 C27 1.397(7) . ?
C26 C31 1.518(6) . ?
C27 C28 1.388(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(7) . ?
C29 H29 0.9500 . ?
C30 C34 1.522(6) . ?
C31 C32 1.525(7) . ?
C31 C33 1.529(7) . ?
C31 H31 1.0000 . ?
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 1.527(7) . ?
C34 C36 1.532(7) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.401(7) . ?
C37 H37A 0.97(3) . ?
C37 H37B 0.98(3) . ?
C38 C39 1.389(7) . ?
C38 H38 0.99(5) . ?
C39 H39A 0.98(3) . ?
C39 H39B 0.97(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
N2 Co1 N1 82.64(16) . . ?
N2 Co1 C37 128.76(19) . . ?
N1 Co1 C37 107.96(19) . . ?
N2 Co1 Cl3 103.17(12) . . ?
N1 Co1 Cl3 117.59(12) . . ?
C37 Co1 Cl3 113.87(16) . . ?
N2 Co1 C38 106.09(17) . . ?
N1 Co1 C38 136.90(17) . . ?
C37 Co1 C38 34.44(18) . . ?
Cl3 Co1 C38 101.68(13) . . ?
N2 Co1 Co2 85.12(11) . . ?
N1 Co1 Co2 163.95(12) . . ?
C37 Co1 Co2 87.81(15) . . ?
Cl3 Co1 Co2 55.53(3) . . ?
C38 Co1 Co2 57.01(12) . . ?
N3 Co2 N4 82.35(16) . . ?
N3 Co2 C39 130.4(2) . . ?
N4 Co2 C39 106.04(18) . . ?
N3 Co2 Cl3 102.86(11) . . ?
N4 Co2 Cl3 118.24(12) . . ?
C39 Co2 Cl3 114.07(16) . . ?
N3 Co2 C38 107.10(17) . . ?
N4 Co2 C38 134.66(16) . . ?
C39 Co2 C38 34.77(18) . . ?
Cl3 Co2 C38 103.02(12) . . ?
N3 Co2 Co1 85.30(11) . . ?
N4 Co2 Co1 164.45(12) . . ?
C39 Co2 Co1 89.17(15) . . ?
Cl3 Co2 Co1 55.67(4) . . ?
C38 Co2 Co1 58.51(12) . . ?
Co2 Cl3 Co1 68.80(4) . . ?
C2 N1 C13 119.8(4) . . ?
C2 N1 Co1 114.3(3) . . ?
C13 N1 Co1 125.8(3) . . ?
C7 N2 C3 119.3(4) . . ?
C7 N2 Co1 126.9(3) . . ?
C3 N2 Co1 113.5(3) . . ?
C7 N3 C10 118.9(4) . . ?
C7 N3 Co2 127.0(3) . . ?
C10 N3 Co2 113.8(3) . . ?
C11 N4 C25 122.2(4) . . ?
C11 N4 Co2 115.2(3) . . ?
C25 N4 Co2 122.5(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 115.2(4) . . ?
N1 C2 C1 123.9(4) . . ?
C3 C2 C1 120.9(4) . . ?
N2 C3 C4 120.8(4) . . ?
N2 C3 C2 113.6(4) . . ?
C4 C3 C2 125.3(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C8 C6 C5 125.1(4) . . ?
C8 C6 C7 117.4(4) . . ?
C5 C6 C7 117.5(4) . . ?
N2 C7 N3 115.7(4) . . ?
N2 C7 C6 122.1(4) . . ?
N3 C7 C6 122.2(4) . . ?
C9 C8 C6 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C6 C8 H8 119.9 . . ?
C8 C9 C10 120.3(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N3 C10 C9 120.7(4) . . ?
N3 C10 C11 114.1(4) . . ?
C9 C10 C11 125.2(4) . . ?
N4 C11 C10 114.5(4) . . ?
N4 C11 C12 123.9(4) . . ?
C10 C11 C12 121.5(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.0(4) . . ?
C18 C13 N1 122.2(4) . . ?
C14 C13 N1 116.7(4) . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 C19 119.9(5) . . ?
C13 C14 C19 121.5(5) . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 121.0(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 118.3(5) . . ?
C17 C18 C22 118.9(5) . . ?
C13 C18 C22 122.8(4) . . ?
C14 C19 C20 113.9(5) . . ?
C14 C19 C21 111.3(4) . . ?
C20 C19 C21 110.3(4) . . ?
C14 C19 H19 107.0 . . ?
C20 C19 H19 107.0 . . ?
C21 C19 H19 107.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 111.9(4) . . ?
C18 C22 C23 111.2(4) . . ?
C24 C22 C23 110.3(5) . . ?
C18 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 121.4(4) . . ?
C30 C25 N4 120.9(4) . . ?
C26 C25 N4 117.5(4) . . ?
C27 C26 C25 117.8(4) . . ?
C27 C26 C31 120.5(4) . . ?
C25 C26 C31 121.6(4) . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 121.1(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 118.4(4) . . ?
C29 C30 C34 118.9(4) . . ?
C25 C30 C34 122.7(4) . . ?
C26 C31 C32 114.8(4) . . ?
C26 C31 C33 109.2(4) . . ?
C32 C31 C33 109.4(4) . . ?
C26 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 112.0(4) . . ?
C30 C34 C36 111.8(4) . . ?
C35 C34 C36 109.0(4) . . ?
C30 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
C36 C34 H34 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Co1 90.8(3) . . ?
C38 C37 H37A 116(3) . . ?
Co1 C37 H37A 107(3) . . ?
C38 C37 H37B 118(3) . . ?
Co1 C37 H37B 102(3) . . ?
H37A C37 H37B 117(5) . . ?
C39 C38 C37 128.7(5) . . ?
C39 C38 Co2 56.2(3) . . ?
C37 C38 Co2 112.9(3) . . ?
C39 C38 Co1 113.6(3) . . ?
C37 C38 Co1 54.8(3) . . ?
Co2 C38 Co1 64.48(12) . . ?
C39 C38 H38 117(3) . . ?
C37 C38 H38 114(3) . . ?
Co2 C38 H38 104(3) . . ?
Co1 C38 H38 103(3) . . ?
C38 C39 Co2 89.0(3) . . ?
C38 C39 H39A 124(3) . . ?
Co2 C39 H39A 107(3) . . ?
C38 C39 H39B 118(3) . . ?
Co2 C39 H39B 105(3) . . ?
H39A C39 H39B 108(4) . . ?

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
C13 N1 C2 C3 -168.7(4) . . . . ?
Co1 N1 C2 C3 8.0(5) . . . . ?
C13 N1 C2 C1 10.0(7) . . . . ?
Co1 N1 C2 C1 -173.2(4) . . . . ?
C7 N2 C3 C4 -3.8(6) . . . . ?
Co1 N2 C3 C4 -178.5(4) . . . . ?
C7 N2 C3 C2 171.2(4) . . . . ?
Co1 N2 C3 C2 -3.5(5) . . . . ?
N1 C2 C3 N2 -3.0(6) . . . . ?
C1 C2 C3 N2 178.2(4) . . . . ?
N1 C2 C3 C4 171.8(4) . . . . ?
C1 C2 C3 C4 -7.0(7) . . . . ?
N2 C3 C4 C5 2.6(7) . . . . ?
C2 C3 C4 C5 -171.8(5) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C8 176.8(5) . . . . ?
C4 C5 C6 C7 -0.9(7) . . . . ?
C3 N2 C7 N3 -175.7(4) . . . . ?
Co1 N2 C7 N3 -1.8(6) . . . . ?
C3 N2 C7 C6 2.7(6) . . . . ?
Co1 N2 C7 C6 176.6(3) . . . . ?
C10 N3 C7 N2 173.6(4) . . . . ?
Co2 N3 C7 N2 0.9(6) . . . . ?
C10 N3 C7 C6 -4.8(6) . . . . ?
Co2 N3 C7 C6 -177.4(3) . . . . ?
C8 C6 C7 N2 -178.2(4) . . . . ?
C5 C6 C7 N2 -0.3(7) . . . . ?
C8 C6 C7 N3 0.0(7) . . . . ?
C5 C6 C7 N3 177.9(4) . . . . ?
C5 C6 C8 C9 -174.4(5) . . . . ?
C7 C6 C8 C9 3.3(7) . . . . ?
C6 C8 C9 C10 -1.9(7) . . . . ?
C7 N3 C10 C9 6.3(6) . . . . ?
Co2 N3 C10 C9 179.9(3) . . . . ?
C7 N3 C10 C11 -171.1(4) . . . . ?
Co2 N3 C10 C11 2.5(5) . . . . ?
C8 C9 C10 N3 -3.0(7) . . . . ?
C8 C9 C10 C11 174.0(5) . . . . ?
C25 N4 C11 C10 -179.5(4) . . . . ?
Co2 N4 C11 C10 -1.2(5) . . . . ?
C25 N4 C11 C12 4.4(7) . . . . ?
Co2 N4 C11 C12 -177.3(4) . . . . ?
N3 C10 C11 N4 -0.8(6) . . . . ?
C9 C10 C11 N4 -178.1(4) . . . . ?
N3 C10 C11 C12 175.4(4) . . . . ?
C9 C10 C11 C12 -1.9(7) . . . . ?
C2 N1 C13 C18 -89.2(6) . . . . ?
Co1 N1 C13 C18 94.4(5) . . . . ?
C2 N1 C13 C14 93.9(5) . . . . ?
Co1 N1 C13 C14 -82.4(5) . . . . ?
C18 C13 C14 C15 2.7(7) . . . . ?
N1 C13 C14 C15 179.5(4) . . . . ?
C18 C13 C14 C19 -179.6(5) . . . . ?
N1 C13 C14 C19 -2.7(7) . . . . ?
C13 C14 C15 C16 -1.6(8) . . . . ?
C19 C14 C15 C16 -179.4(5) . . . . ?
C14 C15 C16 C17 0.7(9) . . . . ?
C15 C16 C17 C18 -0.7(9) . . . . ?
C16 C17 C18 C13 1.8(8) . . . . ?
C16 C17 C18 C22 -178.5(5) . . . . ?
C14 C13 C18 C17 -2.7(7) . . . . ?
N1 C13 C18 C17 -179.4(4) . . . . ?
C14 C13 C18 C22 177.5(5) . . . . ?
N1 C13 C18 C22 0.8(7) . . . . ?
C15 C14 C19 C20 -37.7(7) . . . . ?
C13 C14 C19 C20 144.5(5) . . . . ?
C15 C14 C19 C21 87.7(6) . . . . ?
C13 C14 C19 C21 -90.1(6) . . . . ?
C17 C18 C22 C24 -64.5(6) . . . . ?
C13 C18 C22 C24 115.3(6) . . . . ?
C17 C18 C22 C23 59.4(6) . . . . ?
C13 C18 C22 C23 -120.8(5) . . . . ?
C11 N4 C25 C30 81.5(6) . . . . ?
Co2 N4 C25 C30 -96.7(5) . . . . ?
C11 N4 C25 C26 -102.7(5) . . . . ?
Co2 N4 C25 C26 79.2(5) . . . . ?
C30 C25 C26 C27 3.4(7) . . . . ?
N4 C25 C26 C27 -172.4(4) . . . . ?
C30 C25 C26 C31 -174.0(4) . . . . ?
N4 C25 C26 C31 10.1(7) . . . . ?
C25 C26 C27 C28 -2.7(7) . . . . ?
C31 C26 C27 C28 174.8(5) . . . . ?
C26 C27 C28 C29 0.6(8) . . . . ?
C27 C28 C29 C30 0.9(8) . . . . ?
C28 C29 C30 C25 -0.2(7) . . . . ?
C28 C29 C30 C34 179.4(5) . . . . ?
C26 C25 C30 C29 -2.0(7) . . . . ?
N4 C25 C30 C29 173.7(4) . . . . ?
C26 C25 C30 C34 178.4(4) . . . . ?
N4 C25 C30 C34 -5.9(7) . . . . ?
C27 C26 C31 C32 43.1(7) . . . . ?
C25 C26 C31 C32 -139.5(5) . . . . ?
C27 C26 C31 C33 -80.2(6) . . . . ?
C25 C26 C31 C33 97.2(6) . . . . ?
C29 C30 C34 C35 -53.2(6) . . . . ?
C25 C30 C34 C35 126.3(5) . . . . ?
C29 C30 C34 C36 69.5(6) . . . . ?
C25 C30 C34 C36 -110.9(5) . . . . ?
Co1 C37 C38 C39 -93.5(5) . . . . ?
Co1 C37 C38 Co2 -29.3(3) . . . . ?
C37 C38 C39 Co2 93.7(5) . . . . ?
Co1 C38 C39 Co2 31.0(3) . . . . ?

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1519013'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2016-12-14 downloaded from the CCDC.
;
# data_MB-3-41A

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 Cl3 Co2 N4 O'
_chemical_formula_weight         829.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.3397(4)
_cell_length_b                   16.7127(8)
_cell_length_c                   17.2810(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.992(2)
_cell_angle_gamma                90
_cell_volume                     4078.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34879
_cell_measurement_theta_min      5.293
_cell_measurement_theta_max      68.241

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             1732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    8.449
_shelx_estimated_absorpt_T_min   0.179
_shelx_estimated_absorpt_T_max   0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_T_max  0.270
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
'Rigaku Rapid II curved image plate diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34879
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_av_R_equivalents  0.1787
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.293
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             7300
_reflns_number_gt                5970
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev794 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+11.0238P] 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         7300
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5365(3) 0.6601(3) 0.2743(3) 0.0274(11) Uani 1 1 d . . . . .
H1A H 0.5907 0.6270 0.2778 0.041 Uiso 1 1 calc R U . . .
H1B H 0.5533 0.6915 0.3261 0.041 Uiso 1 1 calc R U . . .
H1C H 0.5199 0.6964 0.2261 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4548(3) 0.6081(3) 0.2639(3) 0.0173(9) Uani 1 1 d . . . . .
C3 C 0.4676(3) 0.5362(3) 0.3163(3) 0.0168(9) Uani 1 1 d . . . . .
C4 C 0.5438(3) 0.5271(3) 0.3932(3) 0.0201(10) Uani 1 1 d . . . . .
H4 H 0.5923 0.5664 0.4124 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5479(3) 0.4601(3) 0.4411(3) 0.0186(10) Uani 1 1 d . . . . .
H5 H 0.5976 0.4543 0.4949 0.022 Uiso 1 1 calc R U . . .
C6 C 0.4787(3) 0.4008(3) 0.4101(3) 0.0176(9) Uani 1 1 d . . . . .
C7 C 0.4067(3) 0.4121(3) 0.3279(3) 0.0162(9) Uani 1 1 d . . . . .
C8 C 0.4732(3) 0.3310(3) 0.4544(3) 0.0217(10) Uani 1 1 d . . . . .
H8 H 0.5195 0.3215 0.5093 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4017(3) 0.2770(3) 0.4185(3) 0.0205(10) Uani 1 1 d . . . . .
H9 H 0.3964 0.2317 0.4496 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3358(3) 0.2886(3) 0.3354(3) 0.0177(9) Uani 1 1 d . . . . .
C11 C 0.2572(3) 0.2367(3) 0.2924(3) 0.0207(10) Uani 1 1 d . . . . .
C12 C 0.2374(3) 0.1659(3) 0.3364(3) 0.0275(11) Uani 1 1 d . . . . .
H12A H 0.1752 0.1436 0.3019 0.041 Uiso 1 1 calc R U . . .
H12B H 0.2380 0.1827 0.3909 0.041 Uiso 1 1 calc R U . . .
H12C H 0.2862 0.1250 0.3451 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3500(3) 0.6792(3) 0.1438(3) 0.0164(9) Uani 1 1 d . . . . .
C14 C 0.3346(3) 0.7591(3) 0.1589(3) 0.0200(10) Uani 1 1 d . . . . .
C15 C 0.3087(3) 0.8114(3) 0.0907(3) 0.0231(10) Uani 1 1 d . . . . .
H15 H 0.2971 0.8660 0.0984 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2997(3) 0.7852(3) 0.0121(3) 0.0242(10) Uani 1 1 d . . . . .
H16 H 0.2827 0.8220 -0.0333 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3151(3) 0.7058(3) -0.0011(3) 0.0231(10) Uani 1 1 d . . . . .
H17 H 0.3087 0.6886 -0.0554 0.028 Uiso 1 1 calc R U . . .
C18 C 0.3399(3) 0.6506(3) 0.0644(3) 0.0211(10) Uani 1 1 d . . . . .
C19 C 0.3425(3) 0.7882(3) 0.2448(3) 0.0235(10) Uani 1 1 d . . . . .
H19 H 0.3668 0.7430 0.2855 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2447(3) 0.8119(3) 0.2416(3) 0.0296(11) Uani 1 1 d . . . . .
H20A H 0.2172 0.8532 0.1986 0.044 Uiso 1 1 calc R U . . .
H20B H 0.2509 0.8328 0.2965 0.044 Uiso 1 1 calc R U . . .
H20C H 0.2033 0.7648 0.2276 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4126(3) 0.8583(3) 0.2762(3) 0.0352(13) Uani 1 1 d . . . . .
H21A H 0.4738 0.8427 0.2754 0.053 Uiso 1 1 calc R U . . .
H21B H 0.4208 0.8721 0.3338 0.053 Uiso 1 1 calc R U . . .
H21C H 0.3878 0.9048 0.2396 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3595(3) 0.5637(3) 0.0524(3) 0.0270(11) Uani 1 1 d . . . . .
H22 H 0.3416 0.5318 0.0929 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4652(4) 0.5502(4) 0.0756(4) 0.0455(15) Uani 1 1 d . . . . .
H23A H 0.4771 0.4930 0.0719 0.068 Uiso 1 1 calc R U . . .
H23B H 0.5008 0.5689 0.1331 0.068 Uiso 1 1 calc R U . . .
H23C H 0.4854 0.5800 0.0367 0.068 Uiso 1 1 calc R U . . .
C24 C 0.3016(4) 0.5311(3) -0.0351(3) 0.0385(13) Uani 1 1 d . . . . .
H24A H 0.3223 0.5567 -0.0761 0.058 Uiso 1 1 calc R U . . .
H24B H 0.2344 0.5425 -0.0497 0.058 Uiso 1 1 calc R U . . .
H24C H 0.3110 0.4731 -0.0357 0.058 Uiso 1 1 calc R U . . .
C25 C 0.1149(3) 0.2176(3) 0.1694(3) 0.0203(10) Uani 1 1 d . . . . .
C26 C 0.1096(3) 0.1488(3) 0.1218(3) 0.0235(10) Uani 1 1 d . . . . .
C27 C 0.0210(3) 0.1133(3) 0.0821(3) 0.0310(12) Uani 1 1 d . . . . .
H27 H 0.0157 0.0659 0.0503 0.037 Uiso 1 1 calc R U . . .
C28 C -0.0593(3) 0.1452(3) 0.0878(3) 0.0335(13) Uani 1 1 d . . . . .
H28 H -0.1186 0.1190 0.0617 0.040 Uiso 1 1 calc R U . . .
C29 C -0.0528(3) 0.2149(3) 0.1315(3) 0.0277(11) Uani 1 1 d . . . . .
H29 H -0.1086 0.2374 0.1337 0.033 Uiso 1 1 calc R U . . .
C30 C 0.0332(3) 0.2535(3) 0.1727(3) 0.0231(10) Uani 1 1 d . . . . .
C31 C 0.1956(3) 0.1130(3) 0.1122(3) 0.0290(12) Uani 1 1 d . . . . .
H31 H 0.2512 0.1479 0.1432 0.035 Uiso 1 1 calc R U . . .
C32 C 0.1827(4) 0.1109(3) 0.0201(3) 0.0410(14) Uani 1 1 d . . . . .
H32A H 0.1275 0.0779 -0.0119 0.062 Uiso 1 1 calc R U . . .
H32B H 0.2394 0.0880 0.0156 0.062 Uiso 1 1 calc R U . . .
H32C H 0.1729 0.1654 -0.0026 0.062 Uiso 1 1 calc R U . . .
C33 C 0.2175(4) 0.0288(3) 0.1503(4) 0.0461(15) Uani 1 1 d . . . . .
H33A H 0.1649 -0.0072 0.1195 0.069 Uiso 1 1 calc R U . . .
H33B H 0.2261 0.0308 0.2095 0.069 Uiso 1 1 calc R U . . .
H33C H 0.2756 0.0089 0.1461 0.069 Uiso 1 1 calc R U . . .
C34 C 0.0390(3) 0.3319(3) 0.2203(3) 0.0267(11) Uani 1 1 d . . . . .
H34 H 0.1003 0.3583 0.2279 0.032 Uiso 1 1 calc R U . . .
C35 C 0.0394(4) 0.3168(4) 0.3071(3) 0.0477(16) Uani 1 1 d . . . . .
H35A H -0.0200 0.2908 0.3017 0.072 Uiso 1 1 calc R U . . .
H35B H 0.0455 0.3679 0.3367 0.072 Uiso 1 1 calc R U . . .
H35C H 0.0929 0.2821 0.3391 0.072 Uiso 1 1 calc R U . . .
C36 C -0.0404(3) 0.3899(3) 0.1728(3) 0.0360(13) Uani 1 1 d . . . . .
H36A H -0.0376 0.4030 0.1185 0.054 Uiso 1 1 calc R U . . .
H36B H -0.0331 0.4389 0.2058 0.054 Uiso 1 1 calc R U . . .
H36C H -0.1016 0.3651 0.1634 0.054 Uiso 1 1 calc R U . . .
C37 C 0.1150(3) 0.6529(3) 0.0701(3) 0.0229(10) Uani 1 1 d . . . . .
H37A H 0.1243 0.6095 0.0352 0.028 Uiso 1 1 calc R U . . .
H37B H 0.1509 0.7006 0.0654 0.028 Uiso 1 1 calc R U . . .
C38 C 0.0111(3) 0.6725(3) 0.0426(3) 0.0280(11) Uani 1 1 d . . . . .
H38A H -0.0231 0.6660 -0.0189 0.034 Uiso 1 1 calc R U . . .
H38B H 0.0016 0.7277 0.0587 0.034 Uiso 1 1 calc R U . . .
C39 C -0.0202(3) 0.6105(3) 0.0911(3) 0.0327(12) Uani 1 1 d . . . . .
H39A H -0.0790 0.6273 0.0973 0.039 Uiso 1 1 calc R U . . .
H39B H -0.0305 0.5576 0.0631 0.039 Uiso 1 1 calc R U . . .
C40 C 0.0624(3) 0.6083(3) 0.1750(3) 0.0246(11) Uani 1 1 d . . . . .
H40A H 0.0538 0.6481 0.2139 0.030 Uiso 1 1 calc R U . . .
H40B H 0.0688 0.5545 0.2007 0.030 Uiso 1 1 calc R U . . .
N1 N 0.3692(2) 0.6194(2) 0.2083(2) 0.0163(8) Uani 1 1 d . . . . .
N2 N 0.3995(2) 0.4803(2) 0.2849(2) 0.0136(7) Uani 1 1 d . . . . .
N3 N 0.3415(2) 0.3546(2) 0.2899(2) 0.0142(7) Uani 1 1 d . . . . .
N4 N 0.2040(2) 0.2568(2) 0.2134(2) 0.0174(8) Uani 1 1 d . . . . .
O1 O 0.14573(18) 0.62763(17) 0.15728(18) 0.0197(7) Uani 1 1 d . . . . .
Cl1 Cl 0.25452(7) 0.56140(8) 0.34510(6) 0.0302(3) Uani 1 1 d . . . . .
Cl2 Cl 0.17528(7) 0.45563(6) 0.12025(7) 0.0261(3) Uani 1 1 d . . . . .
Cl3 Cl 0.32070(8) 0.30867(7) 0.07539(7) 0.0313(3) Uani 1 1 d . . . . .
Co1 Co 0.26605(4) 0.54825(4) 0.21927(4) 0.01555(18) Uani 1 1 d . . . . .
Co2 Co 0.26145(4) 0.34278(4) 0.16926(4) 0.01666(19) 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
C1 C2 1.478(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.303(5) . ?
C2 C3 1.471(6) . ?
C3 N2 1.348(5) . ?
C3 C4 1.394(5) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(6) . ?
C5 H5 0.9500 . ?
C6 C8 1.417(6) . ?
C6 C7 1.431(5) . ?
C7 N2 1.340(5) . ?
C7 N3 1.358(5) . ?
C8 C9 1.367(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(5) . ?
C9 H9 0.9500 . ?
C10 N3 1.377(5) . ?
C10 C11 1.435(6) . ?
C11 N4 1.331(5) . ?
C11 C12 1.501(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.400(6) . ?
C13 C18 1.402(6) . ?
C13 N1 1.439(5) . ?
C14 C15 1.394(6) . ?
C14 C19 1.521(6) . ?
C15 C16 1.382(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(6) . ?
C17 H17 0.9500 . ?
C18 C22 1.513(6) . ?
C19 C20 1.532(6) . ?
C19 C21 1.538(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.524(7) . ?
C22 C23 1.527(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.399(6) . ?
C25 C30 1.410(6) . ?
C25 N4 1.437(5) . ?
C26 C27 1.392(6) . ?
C26 C31 1.516(6) . ?
C27 C28 1.380(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(6) . ?
C29 H29 0.9500 . ?
C30 C34 1.531(7) . ?
C31 C32 1.526(7) . ?
C31 C33 1.534(7) . ?
C31 H31 1.0000 . ?
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 1.519(7) . ?
C34 C36 1.522(7) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O1 1.455(5) . ?
C37 C38 1.510(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.524(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.507(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O1 1.462(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
N1 Co1 2.047(3) . ?
N2 Co1 2.226(3) . ?
N3 Co2 1.973(3) . ?
N4 Co2 1.987(4) . ?
O1 Co1 2.184(3) . ?
Cl1 Co1 2.2602(13) . ?
Cl2 Co2 2.2687(12) . ?
Cl2 Co1 2.3241(12) . ?
Cl3 Co2 2.2212(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 115.3(4) . . ?
N1 C2 C1 124.5(4) . . ?
C3 C2 C1 120.2(3) . . ?
N2 C3 C4 122.5(4) . . ?
N2 C3 C2 115.0(3) . . ?
C4 C3 C2 122.5(4) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C8 125.1(4) . . ?
C5 C6 C7 117.6(4) . . ?
C8 C6 C7 117.3(4) . . ?
N2 C7 N3 116.6(3) . . ?
N2 C7 C6 121.8(4) . . ?
N3 C7 C6 121.6(4) . . ?
C9 C8 C6 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C6 C8 H8 119.8 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N3 C10 C9 120.7(4) . . ?
N3 C10 C11 114.7(3) . . ?
C9 C10 C11 124.6(4) . . ?
N4 C11 C10 115.6(4) . . ?
N4 C11 C12 123.7(4) . . ?
C10 C11 C12 120.7(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 123.1(4) . . ?
C14 C13 N1 121.1(4) . . ?
C18 C13 N1 115.6(4) . . ?
C15 C14 C13 117.0(4) . . ?
C15 C14 C19 120.8(4) . . ?
C13 C14 C19 122.2(4) . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 117.3(4) . . ?
C17 C18 C22 122.0(4) . . ?
C13 C18 C22 120.6(4) . . ?
C14 C19 C20 110.1(3) . . ?
C14 C19 C21 111.5(4) . . ?
C20 C19 C21 110.8(4) . . ?
C14 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 114.2(4) . . ?
C18 C22 C23 110.7(4) . . ?
C24 C22 C23 110.8(4) . . ?
C18 C22 H22 106.9 . . ?
C24 C22 H22 106.9 . . ?
C23 C22 H22 106.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 121.7(4) . . ?
C26 C25 N4 120.7(4) . . ?
C30 C25 N4 117.6(4) . . ?
C27 C26 C25 117.4(4) . . ?
C27 C26 C31 120.1(4) . . ?
C25 C26 C31 122.4(4) . . ?
C28 C27 C26 121.8(5) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.8(5) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 117.6(4) . . ?
C29 C30 C34 121.1(4) . . ?
C25 C30 C34 121.3(4) . . ?
C26 C31 C32 111.1(4) . . ?
C26 C31 C33 111.7(4) . . ?
C32 C31 C33 110.1(4) . . ?
C26 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 109.4(4) . . ?
C35 C34 C30 111.5(4) . . ?
C36 C34 C30 112.9(4) . . ?
C35 C34 H34 107.6 . . ?
C36 C34 H34 107.6 . . ?
C30 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 105.4(4) . . ?
O1 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
O1 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C37 C38 C39 101.5(4) . . ?
C37 C38 H38A 111.5 . . ?
C39 C38 H38A 111.5 . . ?
C37 C38 H38B 111.5 . . ?
C39 C38 H38B 111.5 . . ?
H38A C38 H38B 109.3 . . ?
C40 C39 C38 102.6(4) . . ?
C40 C39 H39A 111.2 . . ?
C38 C39 H39A 111.2 . . ?
C40 C39 H39B 111.2 . . ?
C38 C39 H39B 111.2 . . ?
H39A C39 H39B 109.2 . . ?
O1 C40 C39 105.6(4) . . ?
O1 C40 H40A 110.6 . . ?
C39 C40 H40A 110.6 . . ?
O1 C40 H40B 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.8 . . ?
C2 N1 C13 121.0(4) . . ?
C2 N1 Co1 116.1(3) . . ?
C13 N1 Co1 123.0(2) . . ?
C7 N2 C3 118.9(3) . . ?
C7 N2 Co1 125.2(3) . . ?
C3 N2 Co1 105.4(3) . . ?
C7 N3 C10 119.3(3) . . ?
C7 N3 Co2 128.3(3) . . ?
C10 N3 Co2 111.8(3) . . ?
C11 N4 C25 120.2(4) . . ?
C11 N4 Co2 113.0(3) . . ?
C25 N4 Co2 126.8(3) . . ?
C37 O1 C40 108.9(3) . . ?
C37 O1 Co1 123.7(3) . . ?
C40 O1 Co1 113.8(2) . . ?
Co2 Cl2 Co1 100.64(4) . . ?
N1 Co1 O1 97.88(12) . . ?
N1 Co1 N2 75.74(13) . . ?
O1 Co1 N2 173.16(12) . . ?
N1 Co1 Cl1 112.75(10) . . ?
O1 Co1 Cl1 92.52(9) . . ?
N2 Co1 Cl1 87.79(9) . . ?
N1 Co1 Cl2 125.54(11) . . ?
O1 Co1 Cl2 83.97(8) . . ?
N2 Co1 Cl2 101.69(9) . . ?
Cl1 Co1 Cl2 121.57(5) . . ?
N3 Co2 N4 81.56(14) . . ?
N3 Co2 Cl3 122.26(11) . . ?
N4 Co2 Cl3 117.63(11) . . ?
N3 Co2 Cl2 110.03(10) . . ?
N4 Co2 Cl2 117.64(10) . . ?
Cl3 Co2 Cl2 106.60(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
N1 C2 C3 N2 18.8(5) . . . . ?
C1 C2 C3 N2 -159.1(4) . . . . ?
N1 C2 C3 C4 -160.3(4) . . . . ?
C1 C2 C3 C4 21.8(6) . . . . ?
N2 C3 C4 C5 -3.0(6) . . . . ?
C2 C3 C4 C5 176.1(4) . . . . ?
C3 C4 C5 C6 3.3(6) . . . . ?
C4 C5 C6 C8 -177.5(4) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
C5 C6 C7 N2 -6.5(6) . . . . ?
C8 C6 C7 N2 172.4(4) . . . . ?
C5 C6 C7 N3 174.3(4) . . . . ?
C8 C6 C7 N3 -6.9(6) . . . . ?
C5 C6 C8 C9 179.2(4) . . . . ?
C7 C6 C8 C9 0.5(6) . . . . ?
C6 C8 C9 C10 3.3(7) . . . . ?
C8 C9 C10 N3 -1.0(6) . . . . ?
C8 C9 C10 C11 -178.8(4) . . . . ?
N3 C10 C11 N4 3.6(6) . . . . ?
C9 C10 C11 N4 -178.6(4) . . . . ?
N3 C10 C11 C12 -175.2(4) . . . . ?
C9 C10 C11 C12 2.6(7) . . . . ?
C18 C13 C14 C15 -0.5(6) . . . . ?
N1 C13 C14 C15 -174.8(3) . . . . ?
C18 C13 C14 C19 177.8(4) . . . . ?
N1 C13 C14 C19 3.5(6) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C19 C14 C15 C16 -178.8(4) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C13 -1.0(6) . . . . ?
C16 C17 C18 C22 -178.5(4) . . . . ?
C14 C13 C18 C17 1.3(6) . . . . ?
N1 C13 C18 C17 175.8(3) . . . . ?
C14 C13 C18 C22 178.8(4) . . . . ?
N1 C13 C18 C22 -6.6(5) . . . . ?
C15 C14 C19 C20 66.7(5) . . . . ?
C13 C14 C19 C20 -111.5(4) . . . . ?
C15 C14 C19 C21 -56.8(5) . . . . ?
C13 C14 C19 C21 125.0(4) . . . . ?
C17 C18 C22 C24 -32.2(6) . . . . ?
C13 C18 C22 C24 150.4(4) . . . . ?
C17 C18 C22 C23 93.6(5) . . . . ?
C13 C18 C22 C23 -83.8(5) . . . . ?
C30 C25 C26 C27 -4.4(7) . . . . ?
N4 C25 C26 C27 178.8(4) . . . . ?
C30 C25 C26 C31 175.3(4) . . . . ?
N4 C25 C26 C31 -1.4(7) . . . . ?
C25 C26 C27 C28 1.2(7) . . . . ?
C31 C26 C27 C28 -178.5(5) . . . . ?
C26 C27 C28 C29 2.0(8) . . . . ?
C27 C28 C29 C30 -2.0(8) . . . . ?
C28 C29 C30 C25 -1.1(7) . . . . ?
C28 C29 C30 C34 179.2(4) . . . . ?
C26 C25 C30 C29 4.4(7) . . . . ?
N4 C25 C30 C29 -178.8(4) . . . . ?
C26 C25 C30 C34 -176.0(4) . . . . ?
N4 C25 C30 C34 0.9(6) . . . . ?
C27 C26 C31 C32 59.7(6) . . . . ?
C25 C26 C31 C32 -120.0(5) . . . . ?
C27 C26 C31 C33 -63.7(6) . . . . ?
C25 C26 C31 C33 116.6(5) . . . . ?
C29 C30 C34 C35 81.1(6) . . . . ?
C25 C30 C34 C35 -98.6(5) . . . . ?
C29 C30 C34 C36 -42.5(6) . . . . ?
C25 C30 C34 C36 137.8(4) . . . . ?
O1 C37 C38 C39 -34.8(5) . . . . ?
C37 C38 C39 C40 39.4(5) . . . . ?
C38 C39 C40 O1 -30.1(5) . . . . ?
C3 C2 N1 C13 -169.3(4) . . . . ?
C1 C2 N1 C13 8.5(7) . . . . ?
C3 C2 N1 Co1 11.0(5) . . . . ?
C1 C2 N1 Co1 -171.2(4) . . . . ?
C14 C13 N1 C2 -84.6(5) . . . . ?
C18 C13 N1 C2 100.7(4) . . . . ?
C14 C13 N1 Co1 95.1(4) . . . . ?
C18 C13 N1 Co1 -79.6(4) . . . . ?
N3 C7 N2 C3 -173.8(4) . . . . ?
C6 C7 N2 C3 6.9(6) . . . . ?
N3 C7 N2 Co1 46.8(5) . . . . ?
C6 C7 N2 Co1 -132.5(3) . . . . ?
C4 C3 N2 C7 -2.2(6) . . . . ?
C2 C3 N2 C7 178.7(4) . . . . ?
C4 C3 N2 Co1 144.4(4) . . . . ?
C2 C3 N2 Co1 -34.7(4) . . . . ?
N2 C7 N3 C10 -170.0(4) . . . . ?
C6 C7 N3 C10 9.3(6) . . . . ?
N2 C7 N3 Co2 19.9(5) . . . . ?
C6 C7 N3 Co2 -160.8(3) . . . . ?
C9 C10 N3 C7 -5.3(6) . . . . ?
C11 C10 N3 C7 172.7(4) . . . . ?
C9 C10 N3 Co2 166.4(3) . . . . ?
C11 C10 N3 Co2 -15.7(5) . . . . ?
C10 C11 N4 C25 -169.2(4) . . . . ?
C12 C11 N4 C25 9.6(7) . . . . ?
C10 C11 N4 Co2 10.4(5) . . . . ?
C12 C11 N4 Co2 -170.9(4) . . . . ?
C26 C25 N4 C11 -90.8(5) . . . . ?
C30 C25 N4 C11 92.3(5) . . . . ?
C26 C25 N4 Co2 89.7(5) . . . . ?
C30 C25 N4 Co2 -87.2(5) . . . . ?
C38 C37 O1 C40 16.8(5) . . . . ?
C38 C37 O1 Co1 154.6(3) . . . . ?
C39 C40 O1 C37 8.6(5) . . . . ?
C39 C40 O1 Co1 -133.8(3) . . . . ?

_refine_diff_density_max         0.910
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1519018'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2016-12-14 downloaded from the CCDC.
;
# data_TS05

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 Cl3 Fe2 N4 O'
_chemical_formula_weight         822.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.933(2)
_cell_length_b                   12.679(2)
_cell_length_c                   18.838(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.745(3)
_cell_angle_gamma                90
_cell_volume                     4031.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39795
_cell_measurement_theta_min      5.241
_cell_measurement_theta_max      72.191

_exptl_crystal_description       fragment
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             1724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    7.873
_shelx_estimated_absorpt_T_min   0.276
_shelx_estimated_absorpt_T_max   0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
'Rigaku Rapid II curved image plate diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39795
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         5.241
_diffrn_reflns_theta_max         72.191
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             7516
_reflns_number_gt                6207
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0902P)²+14.9634P] 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         7516
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1904
_refine_ls_wR_factor_gt          0.1717
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1276(2) -0.1923(3) 0.3679(2) 0.0176(8) Uani 1 1 d . . . . .
C1 C -0.0093(3) -0.2136(4) 0.2779(3) 0.0249(10) Uani 1 1 d . . . . .
H1A H -0.0374 -0.1621 0.2393 0.037 Uiso 1 1 calc R U . . .
H1B H -0.0467 -0.2468 0.2988 0.037 Uiso 1 1 calc R U . . .
H1C H 0.0146 -0.2677 0.2552 0.037 Uiso 1 1 calc R U . . .
O1 O 0.3831(2) 0.2018(3) 0.43981(19) 0.0280(8) Uani 1 1 d . . . . .
Cl1 Cl 0.31051(6) -0.01607(9) 0.44361(6) 0.0240(3) Uani 1 1 d . . . . .
Fe1 Fe 0.20210(4) -0.10028(6) 0.45569(4) 0.01698(19) Uani 1 1 d . . . . .
N2 N 0.1022(2) -0.0085(3) 0.4169(2) 0.0173(8) Uani 1 1 d . . . . .
C2 C 0.0541(3) -0.1589(4) 0.3394(2) 0.0175(9) Uani 1 1 d . . . . .
Cl2 Cl 0.23197(7) -0.17393(10) 0.56955(6) 0.0289(3) Uani 1 1 d . . . . .
Fe2 Fe 0.26332(4) 0.15895(6) 0.45272(4) 0.0202(2) Uani 1 1 d . . . . .
N3 N 0.1596(2) 0.1366(3) 0.4879(2) 0.0210(8) Uani 1 1 d . . . . .
Cl3 Cl 0.19483(7) 0.23549(11) 0.34163(7) 0.0354(3) Uani 1 1 d . . . . .
C3 C 0.0372(3) -0.0597(4) 0.3696(2) 0.0185(9) Uani 1 1 d . . . . .
N4 N 0.2894(2) 0.2450(3) 0.5532(2) 0.0205(8) Uani 1 1 d . . . . .
C4 C -0.0388(3) -0.0212(4) 0.3556(3) 0.0220(10) Uani 1 1 d . . . . .
H4 H -0.0828 -0.0563 0.3208 0.026 Uiso 1 1 calc R U . . .
C5 C -0.0503(3) 0.0682(4) 0.3924(3) 0.0276(11) Uani 1 1 d . . . . .
H5 H -0.1025 0.0928 0.3848 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0154(3) 0.1228(4) 0.4412(3) 0.0230(10) Uani 1 1 d . . . . .
C7 C 0.0927(2) 0.0829(4) 0.4485(2) 0.0176(9) Uani 1 1 d . . . . .
C8 C 0.0110(3) 0.2115(4) 0.4840(3) 0.0253(10) Uani 1 1 d . . . . .
H8 H -0.0391 0.2398 0.4809 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0800(3) 0.2578(4) 0.5310(3) 0.0243(10) Uani 1 1 d . . . . .
H9 H 0.0777 0.3142 0.5634 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1535(3) 0.2205(4) 0.5303(3) 0.0231(10) Uani 1 1 d . . . . .
C11 C 0.2288(3) 0.2697(4) 0.5740(3) 0.0232(10) Uani 1 1 d . . . . .
C12 C 0.2335(3) 0.3410(4) 0.6389(3) 0.0278(11) Uani 1 1 d . . . . .
H12A H 0.2092 0.4091 0.6196 0.042 Uiso 1 1 calc R U . . .
H12B H 0.2892 0.3518 0.6697 0.042 Uiso 1 1 calc R U . . .
H12C H 0.2053 0.3087 0.6697 0.042 Uiso 1 1 calc R U . . .
C13 C 0.1534(3) -0.2873(4) 0.3419(2) 0.0175(9) Uani 1 1 d . . . . .
C14 C 0.1355(3) -0.3856(4) 0.3643(2) 0.0185(9) Uani 1 1 d . . . . .
C15 C 0.1680(3) -0.4747(4) 0.3429(3) 0.0229(10) Uani 1 1 d . . . . .
H15 H 0.1571 -0.5425 0.3585 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2168(3) -0.4654(4) 0.2986(3) 0.0223(10) Uani 1 1 d . . . . .
H16 H 0.2391 -0.5265 0.2846 0.027 Uiso 1 1 calc R U . . .
C17 C 0.2322(3) -0.3668(4) 0.2756(2) 0.0211(10) Uani 1 1 d . . . . .
H17 H 0.2643 -0.3611 0.2447 0.025 Uiso 1 1 calc R U . . .
C18 C 0.2019(2) -0.2761(4) 0.2967(2) 0.0184(9) Uani 1 1 d . . . . .
C19 C 0.0801(3) -0.4006(4) 0.4100(3) 0.0237(10) Uani 1 1 d . . . . .
H19 H 0.0566 -0.3304 0.4145 0.028 Uiso 1 1 calc R U . . .
C20 C 0.0120(3) -0.4761(5) 0.3694(3) 0.0338(12) Uani 1 1 d . . . . .
H20A H -0.0142 -0.4517 0.3175 0.051 Uiso 1 1 calc R U . . .
H20B H -0.0263 -0.4775 0.3961 0.051 Uiso 1 1 calc R U . . .
H20C H 0.0332 -0.5472 0.3686 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1243(3) -0.4407(4) 0.4891(3) 0.0295(11) Uani 1 1 d . . . . .
H21A H 0.1464 -0.5105 0.4862 0.044 Uiso 1 1 calc R U . . .
H21B H 0.0877 -0.4455 0.5176 0.044 Uiso 1 1 calc R U . . .
H21C H 0.1673 -0.3918 0.5147 0.044 Uiso 1 1 calc R U . . .
C22 C 0.2163(3) -0.1681(4) 0.2694(3) 0.0214(10) Uani 1 1 d . . . . .
H22 H 0.2082 -0.1148 0.3052 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3007(3) -0.1531(4) 0.2678(3) 0.0278(11) Uani 1 1 d . . . . .
H23A H 0.3095 -0.2013 0.2307 0.042 Uiso 1 1 calc R U . . .
H23B H 0.3391 -0.1684 0.3179 0.042 Uiso 1 1 calc R U . . .
H23C H 0.3075 -0.0802 0.2540 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1558(3) -0.1453(5) 0.1918(3) 0.0316(12) Uani 1 1 d . . . . .
H24A H 0.1610 -0.0719 0.1779 0.047 Uiso 1 1 calc R U . . .
H24B H 0.1022 -0.1570 0.1931 0.047 Uiso 1 1 calc R U . . .
H24C H 0.1652 -0.1924 0.1544 0.047 Uiso 1 1 calc R U . . .
C25 C 0.3686(3) 0.2767(4) 0.5982(3) 0.0215(10) Uani 1 1 d . . . . .
C26 C 0.3970(3) 0.3771(4) 0.5903(3) 0.0242(10) Uani 1 1 d . . . . .
C27 C 0.4760(3) 0.3995(4) 0.6314(3) 0.0271(11) Uani 1 1 d . . . . .
H27 H 0.4972 0.4666 0.6262 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5241(3) 0.3257(4) 0.6794(3) 0.0295(11) Uani 1 1 d . . . . .
H28 H 0.5774 0.3432 0.7076 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4953(3) 0.2264(5) 0.6868(3) 0.0303(12) Uani 1 1 d . . . . .
H29 H 0.5289 0.1763 0.7200 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4170(3) 0.1994(4) 0.6456(3) 0.0232(10) Uani 1 1 d . . . . .
C31 C 0.3467(3) 0.4601(4) 0.5372(3) 0.0307(12) Uani 1 1 d . . . . .
H31 H 0.2919 0.4314 0.5140 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3796(3) 0.4849(5) 0.4736(3) 0.0382(13) Uani 1 1 d . . . . .
H32A H 0.3821 0.4199 0.4463 0.057 Uiso 1 1 calc R U . . .
H32B H 0.4329 0.5149 0.4952 0.057 Uiso 1 1 calc R U . . .
H32C H 0.3448 0.5358 0.4387 0.057 Uiso 1 1 calc R U . . .
C33 C 0.3419(4) 0.5611(4) 0.5801(4) 0.0423(15) Uani 1 1 d . . . . .
H33A H 0.3123 0.6149 0.5444 0.063 Uiso 1 1 calc R U . . .
H33B H 0.3955 0.5869 0.6072 0.063 Uiso 1 1 calc R U . . .
H33C H 0.3149 0.5460 0.6163 0.063 Uiso 1 1 calc R U . . .
C34 C 0.3856(3) 0.0884(4) 0.6483(3) 0.0289(11) Uani 1 1 d . . . . .
H34 H 0.3453 0.0742 0.5976 0.035 Uiso 1 1 calc R U . . .
C35 C 0.3431(4) 0.0785(5) 0.7055(4) 0.0401(14) Uani 1 1 d . . . . .
H35A H 0.3006 0.1311 0.6945 0.060 Uiso 1 1 calc R U . . .
H35B H 0.3809 0.0905 0.7563 0.060 Uiso 1 1 calc R U . . .
H35C H 0.3204 0.0077 0.7026 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4486(4) 0.0032(5) 0.6620(3) 0.0382(13) Uani 1 1 d . . . . .
H36A H 0.4234 -0.0664 0.6552 0.057 Uiso 1 1 calc R U . . .
H36B H 0.4862 0.0094 0.7135 0.057 Uiso 1 1 calc R U . . .
H36C H 0.4769 0.0118 0.6260 0.057 Uiso 1 1 calc R U . . .
C37 C 0.4600(3) 0.1610(5) 0.4830(3) 0.0376(13) Uani 1 1 d . . . . .
H37A H 0.4634 0.0849 0.4727 0.045 Uiso 1 1 calc R U . . .
H37B H 0.4703 0.1705 0.5376 0.045 Uiso 1 1 calc R U . . .
C38 C 0.5193(3) 0.2228(5) 0.4587(3) 0.0376(13) Uani 1 1 d . . . . .
H38A H 0.5648 0.1781 0.4594 0.045 Uiso 1 1 calc R U . . .
H38B H 0.5390 0.2848 0.4916 0.045 Uiso 1 1 calc R U . . .
C39 C 0.4716(3) 0.2564(5) 0.3788(3) 0.0371(13) Uani 1 1 d . . . . .
H39A H 0.4939 0.2252 0.3421 0.045 Uiso 1 1 calc R U . . .
H39B H 0.4715 0.3342 0.3740 0.045 Uiso 1 1 calc R U . . .
C40 C 0.3876(4) 0.2151(6) 0.3654(3) 0.0426(15) Uani 1 1 d . . . . .
H40A H 0.3475 0.2663 0.3358 0.051 Uiso 1 1 calc R U . . .
H40B H 0.3790 0.1470 0.3380 0.051 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
N1 C2 1.314(6) . ?
N1 C13 1.434(6) . ?
N1 Fe1 2.095(4) . ?
C1 C2 1.492(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1 C37 1.440(6) . ?
O1 C40 1.440(6) . ?
O1 Fe2 2.307(3) . ?
Cl1 Fe1 2.2958(13) . ?
Cl1 Fe2 2.4017(14) . ?
Fe1 N2 2.053(4) . ?
Fe1 Cl2 2.2324(13) . ?
N2 C7 1.339(6) . ?
N2 C3 1.367(6) . ?
C2 C3 1.455(7) . ?
Fe2 N4 2.095(4) . ?
Fe2 N3 2.194(4) . ?
Fe2 Cl3 2.2567(14) . ?
N3 C10 1.357(6) . ?
N3 C7 1.360(6) . ?
C3 C4 1.387(6) . ?
N4 C11 1.312(6) . ?
N4 C25 1.444(6) . ?
C4 C5 1.380(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(7) . ?
C5 H5 0.9500 . ?
C6 C8 1.402(7) . ?
C6 C7 1.439(6) . ?
C8 C9 1.386(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.462(6) . ?
C11 C12 1.499(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.387(7) . ?
C13 C18 1.414(6) . ?
C14 C15 1.391(7) . ?
C14 C19 1.531(6) . ?
C15 C16 1.403(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(7) . ?
C17 H17 0.9500 . ?
C18 C22 1.517(7) . ?
C19 C21 1.520(7) . ?
C19 C20 1.537(7) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.526(7) . ?
C22 C23 1.535(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.397(7) . ?
C25 C30 1.410(7) . ?
C26 C27 1.395(7) . ?
C26 C31 1.520(7) . ?
C27 C28 1.382(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(7) . ?
C29 H29 0.9500 . ?
C30 C34 1.524(7) . ?
C31 C33 1.532(8) . ?
C31 C32 1.537(8) . ?
C31 H31 1.0000 . ?
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 1.520(7) . ?
C34 C36 1.521(7) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.510(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.519(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.533(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C13 121.7(4) . . ?
C2 N1 Fe1 115.3(3) . . ?
C13 N1 Fe1 122.9(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C37 O1 C40 103.5(4) . . ?
C37 O1 Fe2 127.1(3) . . ?
C40 O1 Fe2 119.3(3) . . ?
Fe1 Cl1 Fe2 95.28(5) . . ?
N2 Fe1 N1 77.75(15) . . ?
N2 Fe1 Cl2 118.42(11) . . ?
N1 Fe1 Cl2 114.05(11) . . ?
N2 Fe1 Cl1 111.60(11) . . ?
N1 Fe1 Cl1 121.08(10) . . ?
Cl2 Fe1 Cl1 110.70(5) . . ?
C7 N2 C3 119.5(4) . . ?
C7 N2 Fe1 123.9(3) . . ?
C3 N2 Fe1 114.3(3) . . ?
N1 C2 C3 115.6(4) . . ?
N1 C2 C1 124.3(4) . . ?
C3 C2 C1 120.1(4) . . ?
N4 Fe2 N3 75.40(15) . . ?
N4 Fe2 Cl3 119.93(12) . . ?
N3 Fe2 Cl3 94.82(11) . . ?
N4 Fe2 O1 92.32(14) . . ?
N3 Fe2 O1 167.70(14) . . ?
Cl3 Fe2 O1 92.03(9) . . ?
N4 Fe2 Cl1 124.68(12) . . ?
N3 Fe2 Cl1 104.93(11) . . ?
Cl3 Fe2 Cl1 115.19(5) . . ?
O1 Fe2 Cl1 81.21(10) . . ?
C10 N3 C7 118.9(4) . . ?
C10 N3 Fe2 108.7(3) . . ?
C7 N3 Fe2 125.5(3) . . ?
N2 C3 C4 121.5(4) . . ?
N2 C3 C2 114.9(4) . . ?
C4 C3 C2 123.4(4) . . ?
C11 N4 C25 120.5(4) . . ?
C11 N4 Fe2 116.1(3) . . ?
C25 N4 Fe2 123.4(3) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C8 C6 C5 124.9(4) . . ?
C8 C6 C7 117.9(4) . . ?
C5 C6 C7 117.2(4) . . ?
N2 C7 N3 117.1(4) . . ?
N2 C7 C6 121.6(4) . . ?
N3 C7 C6 121.3(4) . . ?
C9 C8 C6 119.7(4) . . ?
C9 C8 H8 120.2 . . ?
C6 C8 H8 120.2 . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N3 C10 C9 122.1(4) . . ?
N3 C10 C11 115.1(4) . . ?
C9 C10 C11 122.8(5) . . ?
N4 C11 C10 115.5(4) . . ?
N4 C11 C12 124.3(4) . . ?
C10 C11 C12 120.2(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 121.7(4) . . ?
C14 C13 N1 121.1(4) . . ?
C18 C13 N1 117.1(4) . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 C19 122.9(4) . . ?
C15 C14 C19 118.5(4) . . ?
C14 C15 C16 120.6(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 118.0(4) . . ?
C17 C18 C22 121.5(4) . . ?
C13 C18 C22 120.4(4) . . ?
C21 C19 C14 111.8(4) . . ?
C21 C19 C20 110.1(4) . . ?
C14 C19 C20 110.8(4) . . ?
C21 C19 H19 108.0 . . ?
C14 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 110.4(4) . . ?
C18 C22 C23 113.6(4) . . ?
C24 C22 C23 110.3(4) . . ?
C18 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 122.2(4) . . ?
C26 C25 N4 120.8(4) . . ?
C30 C25 N4 116.9(4) . . ?
C27 C26 C25 117.7(5) . . ?
C27 C26 C31 119.3(5) . . ?
C25 C26 C31 123.0(4) . . ?
C28 C27 C26 121.1(5) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 120.7(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 118.0(5) . . ?
C29 C30 C34 121.4(5) . . ?
C25 C30 C34 120.5(4) . . ?
C26 C31 C33 111.0(5) . . ?
C26 C31 C32 110.9(4) . . ?
C33 C31 C32 110.2(5) . . ?
C26 C31 H31 108.2 . . ?
C33 C31 H31 108.2 . . ?
C32 C31 H31 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 110.1(5) . . ?
C35 C34 C30 112.3(4) . . ?
C36 C34 C30 113.5(4) . . ?
C35 C34 H34 106.9 . . ?
C36 C34 H34 106.9 . . ?
C30 C34 H34 106.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 106.2(5) . . ?
O1 C37 H37A 110.5 . . ?
C38 C37 H37A 110.5 . . ?
O1 C37 H37B 110.5 . . ?
C38 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C37 C38 C39 103.2(4) . . ?
C37 C38 H38A 111.1 . . ?
C39 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
C39 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C38 C39 C40 105.1(4) . . ?
C38 C39 H39A 110.7 . . ?
C40 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
C40 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
O1 C40 C39 104.7(5) . . ?
O1 C40 H40A 110.8 . . ?
C39 C40 H40A 110.8 . . ?
O1 C40 H40B 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 N1 C2 C3 -178.1(4) . . . . ?
Fe1 N1 C2 C3 3.9(5) . . . . ?
C13 N1 C2 C1 -0.6(7) . . . . ?
Fe1 N1 C2 C1 -178.5(3) . . . . ?
C7 N2 C3 C4 -2.5(6) . . . . ?
Fe1 N2 C3 C4 161.3(3) . . . . ?
C7 N2 C3 C2 -179.2(4) . . . . ?
Fe1 N2 C3 C2 -15.4(5) . . . . ?
N1 C2 C3 N2 7.5(6) . . . . ?
C1 C2 C3 N2 -170.1(4) . . . . ?
N1 C2 C3 C4 -169.1(4) . . . . ?
C1 C2 C3 C4 13.3(7) . . . . ?
N2 C3 C4 C5 -2.8(7) . . . . ?
C2 C3 C4 C5 173.6(4) . . . . ?
C3 C4 C5 C6 3.0(7) . . . . ?
C4 C5 C6 C8 -177.0(5) . . . . ?
C4 C5 C6 C7 1.6(7) . . . . ?
C3 N2 C7 N3 -172.5(4) . . . . ?
Fe1 N2 C7 N3 25.4(5) . . . . ?
C3 N2 C7 C6 7.5(6) . . . . ?
Fe1 N2 C7 C6 -154.7(3) . . . . ?
C10 N3 C7 N2 -169.9(4) . . . . ?
Fe2 N3 C7 N2 42.5(6) . . . . ?
C10 N3 C7 C6 10.2(7) . . . . ?
Fe2 N3 C7 C6 -137.4(4) . . . . ?
C8 C6 C7 N2 171.7(4) . . . . ?
C5 C6 C7 N2 -7.0(7) . . . . ?
C8 C6 C7 N3 -8.3(7) . . . . ?
C5 C6 C7 N3 172.9(4) . . . . ?
C5 C6 C8 C9 179.1(5) . . . . ?
C7 C6 C8 C9 0.4(7) . . . . ?
C6 C8 C9 C10 5.3(7) . . . . ?
C7 N3 C10 C9 -4.2(7) . . . . ?
Fe2 N3 C10 C9 148.4(4) . . . . ?
C7 N3 C10 C11 176.7(4) . . . . ?
Fe2 N3 C10 C11 -30.7(5) . . . . ?
C8 C9 C10 N3 -3.6(8) . . . . ?
C8 C9 C10 C11 175.5(5) . . . . ?
C25 N4 C11 C10 -171.4(4) . . . . ?
Fe2 N4 C11 C10 8.7(6) . . . . ?
C25 N4 C11 C12 7.2(7) . . . . ?
Fe2 N4 C11 C12 -172.8(4) . . . . ?
N3 C10 C11 N4 16.3(6) . . . . ?
C9 C10 C11 N4 -162.9(5) . . . . ?
N3 C10 C11 C12 -162.3(4) . . . . ?
C9 C10 C11 C12 18.6(7) . . . . ?
C2 N1 C13 C14 -77.2(5) . . . . ?
Fe1 N1 C13 C14 100.5(4) . . . . ?
C2 N1 C13 C18 106.7(5) . . . . ?
Fe1 N1 C13 C18 -75.6(4) . . . . ?
C18 C13 C14 C15 1.7(6) . . . . ?
N1 C13 C14 C15 -174.3(4) . . . . ?
C18 C13 C14 C19 -177.0(4) . . . . ?
N1 C13 C14 C19 7.0(6) . . . . ?
C13 C14 C15 C16 -1.1(7) . . . . ?
C19 C14 C15 C16 177.6(4) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C15 C16 C17 C18 1.5(7) . . . . ?
C16 C17 C18 C13 -0.9(7) . . . . ?
C16 C17 C18 C22 -177.9(4) . . . . ?
C14 C13 C18 C17 -0.7(6) . . . . ?
N1 C13 C18 C17 175.4(4) . . . . ?
C14 C13 C18 C22 176.3(4) . . . . ?
N1 C13 C18 C22 -7.6(6) . . . . ?
C13 C14 C19 C21 -112.5(5) . . . . ?
C15 C14 C19 C21 68.8(5) . . . . ?
C13 C14 C19 C20 124.3(5) . . . . ?
C15 C14 C19 C20 -54.4(6) . . . . ?
C17 C18 C22 C24 84.3(5) . . . . ?
C13 C18 C22 C24 -92.6(5) . . . . ?
C17 C18 C22 C23 -40.1(6) . . . . ?
C13 C18 C22 C23 143.0(4) . . . . ?
C11 N4 C25 C26 -83.9(6) . . . . ?
Fe2 N4 C25 C26 96.0(5) . . . . ?
C11 N4 C25 C30 100.6(5) . . . . ?
Fe2 N4 C25 C30 -79.4(5) . . . . ?
C30 C25 C26 C27 0.1(7) . . . . ?
N4 C25 C26 C27 -175.1(4) . . . . ?
C30 C25 C26 C31 177.6(5) . . . . ?
N4 C25 C26 C31 2.4(7) . . . . ?
C25 C26 C27 C28 -1.4(7) . . . . ?
C31 C26 C27 C28 -179.0(5) . . . . ?
C26 C27 C28 C29 1.4(8) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C28 C29 C30 C25 -1.3(7) . . . . ?
C28 C29 C30 C34 175.5(5) . . . . ?
C26 C25 C30 C29 1.3(7) . . . . ?
N4 C25 C30 C29 176.6(4) . . . . ?
C26 C25 C30 C34 -175.6(4) . . . . ?
N4 C25 C30 C34 -0.2(6) . . . . ?
C27 C26 C31 C33 -59.8(6) . . . . ?
C25 C26 C31 C33 122.7(5) . . . . ?
C27 C26 C31 C32 63.0(6) . . . . ?
C25 C26 C31 C32 -114.5(5) . . . . ?
C29 C30 C34 C35 95.7(6) . . . . ?
C25 C30 C34 C35 -87.5(6) . . . . ?
C29 C30 C34 C36 -29.9(7) . . . . ?
C25 C30 C34 C36 146.8(5) . . . . ?
C40 O1 C37 C38 41.7(6) . . . . ?
Fe2 O1 C37 C38 -173.8(3) . . . . ?
O1 C37 C38 C39 -26.7(6) . . . . ?
C37 C38 C39 C40 2.5(6) . . . . ?
C37 O1 C40 C39 -39.1(6) . . . . ?
Fe2 O1 C40 C39 172.9(3) . . . . ?
C38 C39 C40 O1 22.2(6) . . . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1519014'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2016-12-14 downloaded from the CCDC.
;
# data_quest15mz367_0m_sq

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H50 Co2 N4'
_chemical_formula_weight         728.72

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

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   37.5514(11)
_cell_length_b                   37.5514(11)
_cell_length_c                   14.5525(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17771.3(12)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.6568
_cell_measurement_theta_max      35.6214

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             6912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.872
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_process_details   'Apex2 v2014.11 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27455
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.657
_diffrn_reflns_theta_max         35.622
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             16913
_reflns_number_gt                12607
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 v2014.11 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The structure contains three independent solvent accessible voids of 2241.8
Ang3 combined. The residual electron density peaks are disordered around 
a threefold axis and were not arranged in an interpretable pattern. The hkl 
file was instead corrected for using reverse Fourier transform methods using 
the SQUEEZE routine (P. van der Sluis & A.L. Spek (1990). Acta Cryst. A46, 
194-201) as implemented in the program Platon. The resultant files were used 
in the further refinement. (The FAB file with details of the Squeeze results 
is appended to this cif file). The Squeeze procedure corrected for 385.4 
electrons within the solvent accessible voids.

Positions of H atoms of the metal coordinated benzene ring were refined.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+50.3464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16913
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.78401(6) 0.01996(5) 0.33857(11) 0.0224(3) Uani 1 1 d . . . . .
H1A H 0.7550 0.0011 0.3247 0.034 Uiso 1 1 calc R U . . .
H1B H 0.7915 0.0112 0.3952 0.034 Uiso 1 1 calc R U . . .
H1C H 0.8010 0.0198 0.2877 0.034 Uiso 1 1 calc R U . . .
C2 C 0.79095(5) 0.06273(4) 0.35098(10) 0.0157(2) Uani 1 1 d . . . . .
C3 C 0.78411(4) 0.08408(4) 0.27953(10) 0.0137(2) Uani 1 1 d . . . . .
C4 C 0.77135(4) 0.06937(4) 0.18904(10) 0.0157(2) Uani 1 1 d . . . . .
H4 H 0.7652 0.0423 0.1730 0.019 Uiso 1 1 calc R U . . .
C5 C 0.76789(4) 0.09408(4) 0.12449(10) 0.0157(2) Uani 1 1 d . . . . .
H5 H 0.7595 0.0843 0.0636 0.019 Uiso 1 1 calc R U . . .
C6 C 0.77695(4) 0.13435(4) 0.14926(9) 0.0127(2) Uani 1 1 d . . . . .
C7 C 0.78843(4) 0.14679(4) 0.24146(9) 0.0113(2) Uani 1 1 d . . . . .
C8 C 0.77551(4) 0.16294(4) 0.08791(10) 0.0145(2) Uani 1 1 d . . . . .
H8 H 0.7684 0.1558 0.0253 0.017 Uiso 1 1 calc R U . . .
C9 C 0.78440(4) 0.20090(4) 0.11952(10) 0.0138(2) Uani 1 1 d . . . . .
H9 H 0.7839 0.2203 0.0786 0.017 Uiso 1 1 calc R U . . .
C10 C 0.79440(4) 0.21113(4) 0.21339(9) 0.0127(2) Uani 1 1 d . . . . .
C11 C 0.80193(4) 0.24809(4) 0.25618(10) 0.0141(2) Uani 1 1 d . . . . .
C12 C 0.79933(5) 0.28125(4) 0.20460(11) 0.0187(3) Uani 1 1 d . . . . .
H12A H 0.8124 0.2851 0.1444 0.028 Uiso 1 1 calc R U . . .
H12B H 0.8135 0.3070 0.2394 0.028 Uiso 1 1 calc R U . . .
H12C H 0.7704 0.2734 0.1963 0.028 Uiso 1 1 calc R U . . .
C13 C 0.81009(5) 0.06527(5) 0.50816(10) 0.0203(3) Uani 1 1 d . . . . .
C14 C 0.77616(6) 0.04021(5) 0.56442(12) 0.0280(4) Uani 1 1 d . . . . .
C15 C 0.78313(8) 0.02261(6) 0.64203(13) 0.0375(5) Uani 1 1 d . . . . .
H15 H 0.7607 0.0055 0.6810 0.045 Uiso 1 1 calc R U . . .
C16 C 0.82160(9) 0.02949(7) 0.66313(14) 0.0438(6) Uani 1 1 d . . . . .
H16 H 0.8256 0.0171 0.7162 0.053 Uiso 1 1 calc R U . . .
C17 C 0.85470(8) 0.05433(7) 0.60748(14) 0.0388(5) Uani 1 1 d . . . . .
H17 H 0.8812 0.0588 0.6228 0.047 Uiso 1 1 calc R U . . .
C18 C 0.84989(6) 0.07305(6) 0.52910(12) 0.0267(3) Uani 1 1 d . . . . .
C19 C 0.73314(7) 0.03067(8) 0.54177(17) 0.0461(6) Uani 1 1 d . . . . .
H19 H 0.7343 0.0468 0.4861 0.055 Uiso 1 1 calc R U . . .
C20 C 0.71303(9) 0.04176(9) 0.6203(3) 0.0657(9) Uani 1 1 d . . . . .
H20A H 0.7304 0.0709 0.6360 0.099 Uiso 1 1 calc R U . . .
H20B H 0.7100 0.0248 0.6742 0.099 Uiso 1 1 calc R U . . .
H20C H 0.6859 0.0366 0.6006 0.099 Uiso 1 1 calc R U . . .
C21 C 0.70582(9) -0.01517(10) 0.5200(2) 0.0817(13) Uani 1 1 d . . . . .
H21A H 0.6796 -0.0201 0.4947 0.123 Uiso 1 1 calc R U . . .
H21B H 0.7008 -0.0313 0.5764 0.123 Uiso 1 1 calc R U . . .
H21C H 0.7196 -0.0235 0.4749 0.123 Uiso 1 1 calc R U . . .
C22 C 0.88666(6) 0.09911(7) 0.46757(13) 0.0331(4) Uani 1 1 d . . . . .
H22 H 0.8791 0.1155 0.4262 0.040 Uiso 1 1 calc R U . . .
C23 C 0.89646(8) 0.07180(9) 0.40679(15) 0.0463(6) Uani 1 1 d . . . . .
H23A H 0.8725 0.0540 0.3689 0.069 Uiso 1 1 calc R U . . .
H23B H 0.9033 0.0548 0.4457 0.069 Uiso 1 1 calc R U . . .
H23C H 0.9199 0.0891 0.3669 0.069 Uiso 1 1 calc R U . . .
C24 C 0.92538(8) 0.12944(9) 0.52117(18) 0.0497(6) Uani 1 1 d . . . . .
H24A H 0.9468 0.1477 0.4779 0.075 Uiso 1 1 calc R U . . .
H24B H 0.9353 0.1141 0.5571 0.075 Uiso 1 1 calc R U . . .
H24C H 0.9187 0.1458 0.5626 0.075 Uiso 1 1 calc R U . . .
C25 C 0.81669(4) 0.28555(4) 0.39537(10) 0.0148(2) Uani 1 1 d . . . . .
C26 C 0.78324(5) 0.28457(4) 0.44185(10) 0.0177(3) Uani 1 1 d . . . . .
C27 C 0.78979(5) 0.31994(5) 0.48838(11) 0.0195(3) Uani 1 1 d . . . . .
H27 H 0.7675 0.3198 0.5197 0.023 Uiso 1 1 calc R U . . .
C28 C 0.82820(5) 0.35521(4) 0.48963(10) 0.0185(3) Uani 1 1 d . . . . .
H28 H 0.8321 0.3790 0.5213 0.022 Uiso 1 1 calc R U . . .
C29 C 0.86090(5) 0.35564(4) 0.44458(10) 0.0170(3) Uani 1 1 d . . . . .
H29 H 0.8872 0.3798 0.4462 0.020 Uiso 1 1 calc R U . . .
C30 C 0.85601(4) 0.32123(4) 0.39685(10) 0.0151(2) Uani 1 1 d . . . . .
C31 C 0.74000(5) 0.24741(5) 0.43875(12) 0.0225(3) Uani 1 1 d . . . . .
H31 H 0.7416 0.2241 0.4101 0.027 Uiso 1 1 calc R U . . .
C32 C 0.72098(6) 0.23390(6) 0.53447(13) 0.0336(4) Uani 1 1 d . . . . .
H32A H 0.6940 0.2089 0.5292 0.050 Uiso 1 1 calc R U . . .
H32B H 0.7177 0.2558 0.5625 0.050 Uiso 1 1 calc R U . . .
H32C H 0.7390 0.2283 0.5730 0.050 Uiso 1 1 calc R U . . .
C33 C 0.71224(6) 0.25679(6) 0.37868(14) 0.0309(4) Uani 1 1 d . . . . .
H33A H 0.7245 0.2655 0.3175 0.046 Uiso 1 1 calc R U . . .
H33B H 0.7093 0.2789 0.4069 0.046 Uiso 1 1 calc R U . . .
H33C H 0.6851 0.2321 0.3731 0.046 Uiso 1 1 calc R U . . .
C34 C 0.89273(5) 0.32407(4) 0.34604(11) 0.0189(3) Uani 1 1 d . . . . .
H34 H 0.8841 0.2967 0.3175 0.023 Uiso 1 1 calc R U . . .
C35 C 0.92920(5) 0.33498(6) 0.41047(14) 0.0282(3) Uani 1 1 d . . . . .
H35A H 0.9515 0.3349 0.3757 0.042 Uiso 1 1 calc R U . . .
H35B H 0.9204 0.3147 0.4601 0.042 Uiso 1 1 calc R U . . .
H35C H 0.9390 0.3624 0.4367 0.042 Uiso 1 1 calc R U . . .
C36 C 0.90725(5) 0.35639(5) 0.26929(12) 0.0235(3) Uani 1 1 d . . . . .
H36A H 0.9307 0.3574 0.2372 0.035 Uiso 1 1 calc R U . . .
H36B H 0.9156 0.3834 0.2960 0.035 Uiso 1 1 calc R U . . .
H36C H 0.8847 0.3490 0.2257 0.035 Uiso 1 1 calc R U . . .
C37 C 0.84666(6) 0.16372(5) 0.53739(11) 0.0239(3) Uani 1 1 d . . . . .
H37 H 0.8631(7) 0.1518(7) 0.5544(15) 0.029 Uiso 1 1 d . U . . .
C38 C 0.80521(6) 0.14603(5) 0.56393(11) 0.0230(3) Uani 1 1 d . . . . .
H38 H 0.7915(7) 0.1220(7) 0.5984(15) 0.028 Uiso 1 1 d . U . . .
C39 C 0.78434(6) 0.16785(5) 0.54331(11) 0.0232(3) Uani 1 1 d . . . . .
H39 H 0.7542(7) 0.1543(7) 0.5557(15) 0.028 Uiso 1 1 d . U . . .
C40 C 0.80721(6) 0.21143(5) 0.53084(11) 0.0234(3) Uani 1 1 d . . . . .
H40 H 0.7954(7) 0.2287(7) 0.5452(15) 0.028 Uiso 1 1 d . U . . .
C41 C 0.84874(6) 0.22921(5) 0.50520(12) 0.0248(3) Uani 1 1 d . . . . .
H41 H 0.8652(7) 0.2577(7) 0.4987(16) 0.030 Uiso 1 1 d . U . . .
C42 C 0.86494(6) 0.20259(6) 0.49164(12) 0.0266(3) Uani 1 1 d . . . . .
H42 H 0.8931(8) 0.2138(7) 0.4647(16) 0.032 Uiso 1 1 d . U . . .
N1 N 0.80392(4) 0.08440(4) 0.42924(9) 0.0170(2) Uani 1 1 d . . . . .
N2 N 0.79198(3) 0.12254(3) 0.30543(8) 0.01243(19) Uani 1 1 d . . . . .
N3 N 0.79683(3) 0.18409(3) 0.27335(8) 0.01206(19) Uani 1 1 d . . . . .
N4 N 0.81040(4) 0.24979(4) 0.34590(8) 0.0152(2) Uani 1 1 d . . . . .
Co1 Co 0.80941(2) 0.13848(2) 0.42826(2) 0.01402(4) Uani 1 1 d . . . . .
Co2 Co 0.81218(2) 0.20269(2) 0.39598(2) 0.01391(4) 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
C1 C2 1.504(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.3417(19) . ?
C2 C3 1.413(2) . ?
C3 N2 1.3744(17) . ?
C3 C4 1.416(2) . ?
C4 C5 1.371(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.4206(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.4154(19) . ?
C6 C8 1.418(2) . ?
C7 N2 1.3546(18) . ?
C7 N3 1.3547(17) . ?
C8 C9 1.3708(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.4178(19) . ?
C9 H9 0.9500 . ?
C10 N3 1.3758(18) . ?
C10 C11 1.4148(19) . ?
C11 N4 1.3378(19) . ?
C11 C12 1.498(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.406(3) . ?
C13 C14 1.407(2) . ?
C13 N1 1.433(2) . ?
C14 C15 1.398(3) . ?
C14 C19 1.506(3) . ?
C15 C16 1.369(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.521(3) . ?
C19 C21 1.533(4) . ?
C19 C20 1.537(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.532(3) . ?
C22 C24 1.538(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.411(2) . ?
C25 C30 1.4132(19) . ?
C25 N4 1.4351(18) . ?
C26 C27 1.399(2) . ?
C26 C31 1.523(2) . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3959(19) . ?
C29 H29 0.9500 . ?
C30 C34 1.521(2) . ?
C31 C33 1.530(3) . ?
C31 C32 1.531(3) . ?
C31 H31 1.0000 . ?
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 C36 1.535(2) . ?
C34 C35 1.537(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.407(3) . ?
C37 C42 1.429(3) . ?
C37 Co1 2.0127(15) . ?
C37 H37 0.96(2) . ?
C38 C39 1.420(3) . ?
C38 Co1 2.0119(16) . ?
C38 H38 0.93(2) . ?
C39 C40 1.429(2) . ?
C39 Co1 2.4380(17) . ?
C39 Co2 2.4564(17) . ?
C39 H39 1.00(2) . ?
C40 C41 1.406(3) . ?
C40 Co2 2.0139(16) . ?
C40 H40 0.98(2) . ?
C41 C42 1.420(3) . ?
C41 Co2 2.0089(16) . ?
C41 H41 0.94(2) . ?
C42 Co2 2.4231(17) . ?
C42 Co1 2.4441(17) . ?
C42 H42 1.00(2) . ?
N1 Co1 1.9362(12) . ?
N2 Co1 1.8946(12) . ?
N3 Co2 1.8980(12) . ?
N4 Co2 1.9446(12) . ?
Co1 Co2 2.4072(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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 113.23(12) . . ?
N1 C2 C1 124.48(13) . . ?
C3 C2 C1 122.29(13) . . ?
N2 C3 C2 112.95(12) . . ?
N2 C3 C4 121.21(13) . . ?
C2 C3 C4 125.82(13) . . ?
C5 C4 C3 120.08(13) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.56(13) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C8 117.87(12) . . ?
C7 C6 C5 117.59(12) . . ?
C8 C6 C5 124.54(13) . . ?
N2 C7 N3 114.17(12) . . ?
N2 C7 C6 123.08(12) . . ?
N3 C7 C6 122.76(12) . . ?
C9 C8 C6 119.64(13) . . ?
C9 C8 H8 120.2 . . ?
C6 C8 H8 120.2 . . ?
C8 C9 C10 119.92(13) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N3 C10 C11 112.98(12) . . ?
N3 C10 C9 121.16(12) . . ?
C11 C10 C9 125.85(13) . . ?
N4 C11 C10 113.73(12) . . ?
N4 C11 C12 124.19(13) . . ?
C10 C11 C12 122.05(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.74(15) . . ?
C18 C13 N1 119.41(15) . . ?
C14 C13 N1 118.82(16) . . ?
C15 C14 C13 117.7(2) . . ?
C15 C14 C19 119.77(19) . . ?
C13 C14 C19 122.45(16) . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 120.25(18) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 117.62(19) . . ?
C17 C18 C22 119.98(18) . . ?
C13 C18 C22 122.33(15) . . ?
C14 C19 C21 110.4(3) . . ?
C14 C19 C20 112.7(2) . . ?
C21 C19 C20 108.3(2) . . ?
C14 C19 H19 108.4 . . ?
C21 C19 H19 108.4 . . ?
C20 C19 H19 108.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 110.72(19) . . ?
C18 C22 C24 113.32(17) . . ?
C23 C22 C24 109.51(19) . . ?
C18 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.78(13) . . ?
C26 C25 N4 119.22(12) . . ?
C30 C25 N4 120.00(13) . . ?
C27 C26 C25 118.41(13) . . ?
C27 C26 C31 119.01(14) . . ?
C25 C26 C31 122.50(13) . . ?
C28 C27 C26 121.20(14) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 119.84(13) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 121.27(14) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 118.49(13) . . ?
C29 C30 C34 118.81(13) . . ?
C25 C30 C34 122.67(12) . . ?
C26 C31 C33 110.06(14) . . ?
C26 C31 C32 112.55(14) . . ?
C33 C31 C32 109.71(15) . . ?
C26 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 111.12(13) . . ?
C30 C34 C35 112.21(14) . . ?
C36 C34 C35 108.44(13) . . ?
C30 C34 H34 108.3 . . ?
C36 C34 H34 108.3 . . ?
C35 C34 H34 108.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 117.61(16) . . ?
C38 C37 Co1 69.51(9) . . ?
C42 C37 Co1 88.81(10) . . ?
C38 C37 H37 121.9(14) . . ?
C42 C37 H37 120.2(14) . . ?
Co1 C37 H37 116.2(14) . . ?
C37 C38 C39 117.95(15) . . ?
C37 C38 Co1 69.57(9) . . ?
C39 C38 Co1 88.78(10) . . ?
C37 C38 H38 123.3(14) . . ?
C39 C38 H38 118.5(14) . . ?
Co1 C38 H38 115.8(14) . . ?
C38 C39 C40 119.90(16) . . ?
C38 C39 Co1 55.60(9) . . ?
C40 C39 Co1 106.50(11) . . ?
C38 C39 Co2 106.32(12) . . ?
C40 C39 Co2 55.06(8) . . ?
Co1 C39 Co2 58.92(4) . . ?
C38 C39 H39 118.6(13) . . ?
C40 C39 H39 119.1(13) . . ?
Co1 C39 H39 119.2(13) . . ?
Co2 C39 H39 120.1(13) . . ?
C41 C40 C39 117.78(16) . . ?
C41 C40 Co2 69.36(10) . . ?
C39 C40 Co2 89.36(10) . . ?
C41 C40 H40 120.5(14) . . ?
C39 C40 H40 121.5(14) . . ?
Co2 C40 H40 115.3(13) . . ?
C40 C41 C42 117.82(15) . . ?
C40 C41 Co2 69.73(9) . . ?
C42 C41 Co2 88.19(10) . . ?
C40 C41 H41 120.8(14) . . ?
C42 C41 H41 121.4(14) . . ?
Co2 C41 H41 112.6(14) . . ?
C41 C42 C37 119.87(18) . . ?
C41 C42 Co2 55.96(9) . . ?
C37 C42 Co2 107.07(11) . . ?
C41 C42 Co1 106.92(11) . . ?
C37 C42 Co1 55.42(8) . . ?
Co2 C42 Co1 59.28(4) . . ?
C41 C42 H42 119.4(14) . . ?
C37 C42 H42 118.6(14) . . ?
Co2 C42 H42 117.8(14) . . ?
Co1 C42 H42 117.9(14) . . ?
C2 N1 C13 118.48(12) . . ?
C2 N1 Co1 116.48(10) . . ?
C13 N1 Co1 124.91(10) . . ?
C7 N2 C3 118.44(12) . . ?
C7 N2 Co1 124.79(9) . . ?
C3 N2 Co1 116.72(9) . . ?
C7 N3 C10 118.61(12) . . ?
C7 N3 Co2 124.99(10) . . ?
C10 N3 Co2 116.40(9) . . ?
C11 N4 C25 117.27(12) . . ?
C11 N4 Co2 115.97(9) . . ?
C25 N4 Co2 126.76(10) . . ?
N2 Co1 N1 80.61(5) . . ?
N2 Co1 C38 158.63(7) . . ?
N1 Co1 C38 99.54(6) . . ?
N2 Co1 C37 160.40(7) . . ?
N1 Co1 C37 99.94(6) . . ?
C38 Co1 C37 40.92(8) . . ?
N2 Co1 Co2 88.13(4) . . ?
N1 Co1 Co2 168.74(4) . . ?
C38 Co1 Co2 91.01(5) . . ?
C37 Co1 Co2 90.60(5) . . ?
N2 Co1 C39 129.81(5) . . ?
N1 Co1 C39 127.35(6) . . ?
C38 Co1 C39 35.63(7) . . ?
C37 Co1 C39 65.14(7) . . ?
Co2 Co1 C39 60.92(4) . . ?
N2 Co1 C42 131.07(6) . . ?
N1 Co1 C42 128.41(6) . . ?
C38 Co1 C42 65.12(7) . . ?
C37 Co1 C42 35.77(7) . . ?
Co2 Co1 C42 59.92(4) . . ?
C39 Co1 C42 68.13(6) . . ?
N3 Co2 N4 80.80(5) . . ?
N3 Co2 C41 158.89(7) . . ?
N4 Co2 C41 99.88(6) . . ?
N3 Co2 C40 160.13(7) . . ?
N4 Co2 C40 99.73(6) . . ?
C41 Co2 C40 40.91(8) . . ?
N3 Co2 Co1 87.81(4) . . ?
N4 Co2 Co1 168.58(4) . . ?
C41 Co2 Co1 91.06(5) . . ?
C40 Co2 Co1 90.68(5) . . ?
N3 Co2 C42 129.62(6) . . ?
N4 Co2 C42 128.08(6) . . ?
C41 Co2 C42 35.85(7) . . ?
C40 Co2 C42 65.34(7) . . ?
Co1 Co2 C42 60.79(4) . . ?
N3 Co2 C39 130.89(5) . . ?
N4 Co2 C39 127.78(6) . . ?
C41 Co2 C39 64.96(7) . . ?
C40 Co2 C39 35.58(6) . . ?
Co1 Co2 C39 60.16(4) . . ?
C42 Co2 C39 68.17(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.34(18) . . . . ?
C1 C2 C3 N2 179.53(13) . . . . ?
N1 C2 C3 C4 178.40(14) . . . . ?
C1 C2 C3 C4 -1.7(2) . . . . ?
N2 C3 C4 C5 2.1(2) . . . . ?
C2 C3 C4 C5 -176.54(14) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C7 -1.3(2) . . . . ?
C4 C5 C6 C8 178.27(13) . . . . ?
C8 C6 C7 N2 -178.09(12) . . . . ?
C5 C6 C7 N2 1.55(19) . . . . ?
C8 C6 C7 N3 1.91(19) . . . . ?
C5 C6 C7 N3 -178.45(12) . . . . ?
C7 C6 C8 C9 -1.15(19) . . . . ?
C5 C6 C8 C9 179.24(13) . . . . ?
C6 C8 C9 C10 -0.9(2) . . . . ?
C8 C9 C10 N3 2.4(2) . . . . ?
C8 C9 C10 C11 -176.25(13) . . . . ?
N3 C10 C11 N4 0.77(17) . . . . ?
C9 C10 C11 N4 179.48(13) . . . . ?
N3 C10 C11 C12 -177.69(12) . . . . ?
C9 C10 C11 C12 1.0(2) . . . . ?
C18 C13 C14 C15 -0.8(2) . . . . ?
N1 C13 C14 C15 -178.68(15) . . . . ?
C18 C13 C14 C19 -178.39(19) . . . . ?
N1 C13 C14 C19 3.8(3) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C19 C14 C15 C16 177.8(2) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C13 -0.8(3) . . . . ?
C16 C17 C18 C22 -178.04(19) . . . . ?
C14 C13 C18 C17 1.1(3) . . . . ?
N1 C13 C18 C17 178.98(16) . . . . ?
C14 C13 C18 C22 178.28(17) . . . . ?
N1 C13 C18 C22 -3.9(2) . . . . ?
C15 C14 C19 C21 -63.9(3) . . . . ?
C13 C14 C19 C21 113.6(2) . . . . ?
C15 C14 C19 C20 57.4(3) . . . . ?
C13 C14 C19 C20 -125.0(2) . . . . ?
C17 C18 C22 C23 77.4(2) . . . . ?
C13 C18 C22 C23 -99.7(2) . . . . ?
C17 C18 C22 C24 -46.1(3) . . . . ?
C13 C18 C22 C24 136.8(2) . . . . ?
C30 C25 C26 C27 0.9(2) . . . . ?
N4 C25 C26 C27 -178.91(14) . . . . ?
C30 C25 C26 C31 177.40(14) . . . . ?
N4 C25 C26 C31 -2.4(2) . . . . ?
C25 C26 C27 C28 -0.4(2) . . . . ?
C31 C26 C27 C28 -177.03(15) . . . . ?
C26 C27 C28 C29 -0.3(2) . . . . ?
C27 C28 C29 C30 0.6(2) . . . . ?
C28 C29 C30 C25 -0.1(2) . . . . ?
C28 C29 C30 C34 177.94(14) . . . . ?
C26 C25 C30 C29 -0.6(2) . . . . ?
N4 C25 C30 C29 179.12(13) . . . . ?
C26 C25 C30 C34 -178.58(14) . . . . ?
N4 C25 C30 C34 1.2(2) . . . . ?
C27 C26 C31 C33 69.18(19) . . . . ?
C25 C26 C31 C33 -107.33(17) . . . . ?
C27 C26 C31 C32 -53.5(2) . . . . ?
C25 C26 C31 C32 129.96(17) . . . . ?
C29 C30 C34 C36 -62.78(18) . . . . ?
C25 C30 C34 C36 115.14(15) . . . . ?
C29 C30 C34 C35 58.83(18) . . . . ?
C25 C30 C34 C35 -123.25(15) . . . . ?
C42 C37 C38 C39 0.2(2) . . . . ?
Co1 C37 C38 C39 -77.09(13) . . . . ?
C42 C37 C38 Co1 77.27(14) . . . . ?
C37 C38 C39 C40 -24.2(2) . . . . ?
Co1 C38 C39 C40 -90.18(14) . . . . ?
C37 C38 C39 Co1 66.01(13) . . . . ?
C37 C38 C39 Co2 34.50(16) . . . . ?
Co1 C38 C39 Co2 -31.51(9) . . . . ?
C38 C39 C40 C41 23.5(2) . . . . ?
Co1 C39 C40 C41 -35.87(17) . . . . ?
Co2 C39 C40 C41 -66.14(13) . . . . ?
C38 C39 C40 Co2 89.65(15) . . . . ?
Co1 C39 C40 Co2 30.28(10) . . . . ?
C39 C40 C41 C42 1.2(2) . . . . ?
Co2 C40 C41 C42 -76.53(14) . . . . ?
C39 C40 C41 Co2 77.76(13) . . . . ?
C40 C41 C42 C37 -25.3(2) . . . . ?
Co2 C41 C42 C37 -91.18(15) . . . . ?
C40 C41 C42 Co2 65.89(13) . . . . ?
C40 C41 C42 Co1 34.07(18) . . . . ?
Co2 C41 C42 Co1 -31.81(10) . . . . ?
C38 C37 C42 C41 24.6(2) . . . . ?
Co1 C37 C42 C41 90.67(15) . . . . ?
C38 C37 C42 Co2 -35.46(18) . . . . ?
Co1 C37 C42 Co2 30.59(10) . . . . ?
C38 C37 C42 Co1 -66.05(12) . . . . ?
C3 C2 N1 C13 177.12(13) . . . . ?
C1 C2 N1 C13 -2.7(2) . . . . ?
C3 C2 N1 Co1 1.04(17) . . . . ?
C1 C2 N1 Co1 -178.82(12) . . . . ?
C18 C13 N1 C2 97.63(18) . . . . ?
C14 C13 N1 C2 -84.47(19) . . . . ?
C18 C13 N1 Co1 -86.64(17) . . . . ?
C14 C13 N1 Co1 91.26(16) . . . . ?
N3 C7 N2 C3 -179.93(11) . . . . ?
C6 C7 N2 C3 0.07(19) . . . . ?
N3 C7 N2 Co1 -2.74(16) . . . . ?
C6 C7 N2 Co1 177.26(10) . . . . ?
C2 C3 N2 C7 176.89(12) . . . . ?
C4 C3 N2 C7 -1.91(19) . . . . ?
C2 C3 N2 Co1 -0.52(15) . . . . ?
C4 C3 N2 Co1 -179.32(10) . . . . ?
N2 C7 N3 C10 179.49(11) . . . . ?
C6 C7 N3 C10 -0.51(19) . . . . ?
N2 C7 N3 Co2 -0.24(16) . . . . ?
C6 C7 N3 Co2 179.76(10) . . . . ?
C11 C10 N3 C7 177.13(11) . . . . ?
C9 C10 N3 C7 -1.64(19) . . . . ?
C11 C10 N3 Co2 -3.12(15) . . . . ?
C9 C10 N3 Co2 178.11(10) . . . . ?
C10 C11 N4 C25 -177.39(12) . . . . ?
C12 C11 N4 C25 1.0(2) . . . . ?
C10 C11 N4 Co2 1.83(16) . . . . ?
C12 C11 N4 Co2 -179.74(11) . . . . ?
C26 C25 N4 C11 94.10(16) . . . . ?
C30 C25 N4 C11 -85.68(17) . . . . ?
C26 C25 N4 Co2 -85.03(16) . . . . ?
C30 C25 N4 Co2 95.19(15) . . . . ?
C7 N2 Co1 N1 -176.39(12) . . . . ?
C3 N2 Co1 N1 0.84(10) . . . . ?
C7 N2 Co1 C38 91.41(19) . . . . ?
C3 N2 Co1 C38 -91.36(18) . . . . ?
C7 N2 Co1 C37 -83.1(2) . . . . ?
C3 N2 Co1 C37 94.1(2) . . . . ?
C7 N2 Co1 Co2 3.42(10) . . . . ?
C3 N2 Co1 Co2 -179.35(10) . . . . ?
C7 N2 Co1 C39 52.10(13) . . . . ?
C3 N2 Co1 C39 -130.67(10) . . . . ?
C7 N2 Co1 C42 -42.67(14) . . . . ?
C3 N2 Co1 C42 134.55(10) . . . . ?
C7 N3 Co2 N4 -177.06(12) . . . . ?
C10 N3 Co2 N4 3.21(10) . . . . ?
C7 N3 Co2 C41 89.33(19) . . . . ?
C10 N3 Co2 C41 -90.40(19) . . . . ?
C7 N3 Co2 C40 -83.9(2) . . . . ?
C10 N3 Co2 C40 96.38(19) . . . . ?
C7 N3 Co2 Co1 2.06(10) . . . . ?
C10 N3 Co2 Co1 -177.68(9) . . . . ?
C7 N3 Co2 C42 50.33(13) . . . . ?
C10 N3 Co2 C42 -129.40(10) . . . . ?
C7 N3 Co2 C39 -44.17(14) . . . . ?
C10 N3 Co2 C39 136.10(10) . . . . ?

_refine_diff_density_max         0.669
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.087



