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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mx3768
_database_code_depnum_ccdc_archive 'CCDC 1510374'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_audit_creation_date             2015-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H52 Co N2 O2), C H Cl3'
_chemical_formula_sum            'C73 H105 Cl3 Co2 N4 O4'
_chemical_formula_weight         1326.81
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   10.1542(10)
_cell_length_b                   26.460(3)
_cell_length_c                   26.744(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7185.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20840
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      1.0826
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29857
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         1.706
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.0056
	          2theta: -20.1895
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             9067
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0015
_diffrn_orient_matrix_UB_12      0.0945
_diffrn_orient_matrix_UB_13      0.0275
_diffrn_orient_matrix_UB_21      -0.0267
_diffrn_orient_matrix_UB_22      0.0071
_diffrn_orient_matrix_UB_23      -0.0258
_diffrn_orient_matrix_UB_31      -0.0264
_diffrn_orient_matrix_UB_32      -0.0078
_diffrn_orient_matrix_UB_33      0.0253
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                13943
_reflns_number_total             16356
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 4039 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.037(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         16356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+5.6436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1473
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C21(H21), C16A(H16A), C21A(H21A), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C17A(H17C,
 H17D), C18A(H18C,H18D), C19A(H19C,H19D), C20A(H20C,H20D)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C15(H15), C22(H22), C24(H24), C26(H26), C3A(H3A), C5A(H5A),
 C15A(H15A), C22A(H22A), C24A(H24A), C26A(H26A)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F),
 C12A(H12D,H12E,H12F), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C30A(H30D,
 H30E,H30F), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C34A(H34D,H34E,H34F),
 C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.51975(7) 0.69933(2) 0.72458(3) 0.03065(17) Uani 1 1 d . . . . .
O1 O 0.5920(4) 0.74316(13) 0.77093(15) 0.0358(9) Uani 1 1 d . . . . .
O2 O 0.4600(4) 0.75566(13) 0.69072(14) 0.0354(9) Uani 1 1 d . . . . .
N1 N 0.5845(5) 0.64268(16) 0.75725(17) 0.0323(10) Uani 1 1 d . . . . .
N2 N 0.4465(5) 0.65432(16) 0.67917(18) 0.0334(10) Uani 1 1 d . . . . .
C1 C 0.6736(6) 0.7335(2) 0.8082(2) 0.0320(12) Uani 1 1 d . . . . .
C2 C 0.7065(6) 0.7724(2) 0.8438(2) 0.0348(13) Uani 1 1 d . . . . .
C3 C 0.7962(6) 0.7608(2) 0.8803(2) 0.0358(13) Uani 1 1 d . . . . .
H3 H 0.8187 0.7864 0.9026 0.043 Uiso 1 1 calc R . . . .
C4 C 0.8570(6) 0.7136(2) 0.8870(2) 0.0351(12) Uani 1 1 d . . . . .
C5 C 0.8206(6) 0.6764(2) 0.8543(2) 0.0365(13) Uani 1 1 d . . . . .
H5 H 0.8578 0.6444 0.8575 0.044 Uiso 1 1 calc R . . . .
C6 C 0.7279(6) 0.6851(2) 0.8159(2) 0.0334(12) Uani 1 1 d . . . . .
C7 C 0.6378(6) 0.8243(2) 0.8414(2) 0.0380(13) Uani 1 1 d . . . . .
C8 C 0.4873(7) 0.8176(2) 0.8462(2) 0.0478(15) Uani 1 1 d . . . . .
H8A H 0.4563 0.7959 0.8199 0.072 Uiso 1 1 calc GR . . . .
H8B H 0.4451 0.8500 0.8435 0.072 Uiso 1 1 calc GR . . . .
H8C H 0.4669 0.8029 0.8780 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.6702(6) 0.8509(2) 0.7915(2) 0.0426(14) Uani 1 1 d . . . . .
H9A H 0.7638 0.8550 0.7885 0.064 Uiso 1 1 calc GR . . . .
H9B H 0.6287 0.8835 0.7908 0.064 Uiso 1 1 calc GR . . . .
H9C H 0.6382 0.8309 0.7642 0.064 Uiso 1 1 calc GR . . . .
C10 C 0.6821(8) 0.8594(2) 0.8840(2) 0.0504(17) Uani 1 1 d . . . . .
H10A H 0.6590 0.8446 0.9155 0.076 Uiso 1 1 calc GR . . . .
H10B H 0.6392 0.8915 0.8806 0.076 Uiso 1 1 calc GR . . . .
H10C H 0.7758 0.8640 0.8823 0.076 Uiso 1 1 calc GR . . . .
C11 C 0.9503(6) 0.7050(2) 0.9314(2) 0.0422(14) Uani 1 1 d . . . . .
C12 C 1.0002(7) 0.6503(2) 0.9331(2) 0.0479(15) Uani 1 1 d . . . . .
H12A H 0.9267 0.6277 0.9361 0.072 Uiso 1 1 calc GR . . . .
H12B H 1.0575 0.6460 0.9614 0.072 Uiso 1 1 calc GR . . . .
H12C H 1.0477 0.6428 0.9029 0.072 Uiso 1 1 calc GR . . . .
C13 C 0.8767(8) 0.7160(3) 0.9804(2) 0.060(2) Uani 1 1 d . . . . .
H13A H 0.8432 0.7499 0.9797 0.090 Uiso 1 1 calc GR . . . .
H13B H 0.9360 0.7123 1.0081 0.090 Uiso 1 1 calc GR . . . .
H13C H 0.8048 0.6927 0.9840 0.090 Uiso 1 1 calc GR . . . .
C14 C 1.0688(7) 0.7406(3) 0.9264(3) 0.063(2) Uani 1 1 d . . . . .
H14A H 1.1148 0.7334 0.8959 0.094 Uiso 1 1 calc GR . . . .
H14B H 1.1271 0.7357 0.9543 0.094 Uiso 1 1 calc GR . . . .
H14C H 1.0388 0.7750 0.9260 0.094 Uiso 1 1 calc GR . . . .
C15 C 0.6774(6) 0.64197(19) 0.7906(2) 0.0331(12) Uani 1 1 d . . . . .
H15 H 0.7138 0.6108 0.7986 0.040 Uiso 1 1 calc R . . . .
C16 C 0.5163(6) 0.59568(18) 0.7424(2) 0.0337(12) Uani 1 1 d . . . . .
H16 H 0.4317 0.5954 0.7600 0.040 Uiso 1 1 calc R . . . .
C17 C 0.5831(6) 0.5454(2) 0.7539(2) 0.0395(14) Uani 1 1 d . . . . .
H17A H 0.5996 0.5425 0.7895 0.047 Uiso 1 1 calc R . . . .
H17B H 0.6666 0.5431 0.7364 0.047 Uiso 1 1 calc R . . . .
C18 C 0.4900(7) 0.5029(2) 0.7365(3) 0.0515(17) Uani 1 1 d . . . . .
H18A H 0.5322 0.4704 0.7419 0.062 Uiso 1 1 calc R . . . .
H18B H 0.4102 0.5037 0.7564 0.062 Uiso 1 1 calc R . . . .
C19 C 0.4540(7) 0.5078(2) 0.6817(3) 0.0524(18) Uani 1 1 d . . . . .
H19A H 0.3926 0.4812 0.6727 0.063 Uiso 1 1 calc R . . . .
H19B H 0.5325 0.5037 0.6614 0.063 Uiso 1 1 calc R . . . .
C20 C 0.3915(7) 0.5594(2) 0.6704(3) 0.0482(16) Uani 1 1 d . . . . .
H20A H 0.3746 0.5625 0.6349 0.058 Uiso 1 1 calc R . . . .
H20B H 0.3084 0.5625 0.6880 0.058 Uiso 1 1 calc R . . . .
C21 C 0.4855(6) 0.60079(17) 0.6873(2) 0.0341(12) Uani 1 1 d . . . . .
H21 H 0.5684 0.5956 0.6692 0.041 Uiso 1 1 calc R . . . .
C22 C 0.3758(6) 0.6660(2) 0.6402(2) 0.0353(13) Uani 1 1 d . . . . .
H22 H 0.3471 0.6394 0.6203 0.042 Uiso 1 1 calc R . . . .
C23 C 0.3384(6) 0.7154(2) 0.6252(2) 0.0329(12) Uani 1 1 d . . . . .
C24 C 0.2559(6) 0.7205(2) 0.5827(2) 0.0361(13) Uani 1 1 d . . . . .
H24 H 0.2281 0.6916 0.5660 0.043 Uiso 1 1 calc R . . . .
C25 C 0.2158(6) 0.7669(2) 0.5656(2) 0.0343(12) Uani 1 1 d . . . . .
C26 C 0.2628(6) 0.8095(2) 0.5918(2) 0.0364(13) Uani 1 1 d . . . . .
H26 H 0.2380 0.8412 0.5802 0.044 Uiso 1 1 calc R . . . .
C27 C 0.3434(5) 0.8075(2) 0.6336(2) 0.0319(12) Uani 1 1 d . . . . .
C28 C 0.3835(5) 0.75894(19) 0.6513(2) 0.0317(12) Uani 1 1 d . . . . .
C29 C 0.1259(6) 0.7737(2) 0.5195(2) 0.0363(13) Uani 1 1 d . . . . .
C30 C 0.0788(7) 0.7232(2) 0.4989(3) 0.0522(17) Uani 1 1 d . . . . .
H30A H 0.1531 0.7038 0.4877 0.078 Uiso 1 1 calc GR . . . .
H30B H 0.0201 0.7289 0.4713 0.078 Uiso 1 1 calc GR . . . .
H30C H 0.0334 0.7049 0.5247 0.078 Uiso 1 1 calc GR . . . .
C31 C 0.0053(6) 0.8062(2) 0.5336(2) 0.0441(14) Uani 1 1 d . . . . .
H31A H -0.0457 0.7890 0.5586 0.066 Uiso 1 1 calc GR . . . .
H31B H -0.0480 0.8117 0.5045 0.066 Uiso 1 1 calc GR . . . .
H31C H 0.0345 0.8381 0.5466 0.066 Uiso 1 1 calc GR . . . .
C32 C 0.2018(7) 0.8011(3) 0.4782(2) 0.0495(16) Uani 1 1 d . . . . .
H32A H 0.2333 0.8329 0.4906 0.074 Uiso 1 1 calc GR . . . .
H32B H 0.1446 0.8068 0.4502 0.074 Uiso 1 1 calc GR . . . .
H32C H 0.2752 0.7807 0.4679 0.074 Uiso 1 1 calc GR . . . .
C33 C 0.3904(6) 0.8560(2) 0.6599(2) 0.0386(13) Uani 1 1 d . . . . .
C34 C 0.3538(6) 0.8552(2) 0.7153(3) 0.0467(16) Uani 1 1 d . . . . .
H34A H 0.2598 0.8533 0.7187 0.070 Uiso 1 1 calc GR . . . .
H34B H 0.3852 0.8855 0.7311 0.070 Uiso 1 1 calc GR . . . .
H34C H 0.3934 0.8263 0.7310 0.070 Uiso 1 1 calc GR . . . .
C35 C 0.5411(6) 0.8600(2) 0.6536(3) 0.0477(16) Uani 1 1 d . . . . .
H35A H 0.5822 0.8303 0.6671 0.072 Uiso 1 1 calc GR . . . .
H35B H 0.5727 0.8893 0.6709 0.072 Uiso 1 1 calc GR . . . .
H35C H 0.5621 0.8627 0.6187 0.072 Uiso 1 1 calc GR . . . .
C36 C 0.3282(7) 0.9040(2) 0.6377(3) 0.0567(19) Uani 1 1 d . . . . .
H36A H 0.3568 0.9080 0.6037 0.085 Uiso 1 1 calc GR . . . .
H36B H 0.3550 0.9329 0.6570 0.085 Uiso 1 1 calc GR . . . .
H36C H 0.2340 0.9011 0.6386 0.085 Uiso 1 1 calc GR . . . .
Co1A Co -0.00209(7) 0.61125(2) 0.72363(3) 0.03011(16) Uani 1 1 d . . . . .
O1A O -0.0585(4) 0.55082(14) 0.69738(14) 0.0353(9) Uani 1 1 d . . . . .
O2A O 0.0804(4) 0.57434(14) 0.77277(15) 0.0356(8) Uani 1 1 d . . . . .
N1A N -0.1063(4) 0.64950(16) 0.68110(16) 0.0296(10) Uani 1 1 d . . . . .
N2A N 0.0772(5) 0.67164(17) 0.74191(16) 0.0314(10) Uani 1 1 d . . . . .
C1A C -0.1301(5) 0.5418(2) 0.6577(2) 0.0312(12) Uani 1 1 d . . . . .
C2A C -0.1465(6) 0.49071(19) 0.6397(2) 0.0336(12) Uani 1 1 d . . . . .
C3A C -0.2258(6) 0.4828(2) 0.5988(2) 0.0393(14) Uani 1 1 d . . . . .
H3A H -0.2354 0.4497 0.5876 0.047 Uiso 1 1 calc R . . . .
C4A C -0.2938(6) 0.5212(2) 0.5726(2) 0.0391(14) Uani 1 1 d . . . . .
C5A C -0.2751(6) 0.5697(2) 0.5890(2) 0.0366(13) Uani 1 1 d . . . . .
H5A H -0.3171 0.5960 0.5724 0.044 Uiso 1 1 calc R . . . .
C6A C -0.1935(6) 0.5812(2) 0.6308(2) 0.0329(12) Uani 1 1 d . . . . .
C7A C -0.0747(7) 0.4478(2) 0.6661(3) 0.0442(15) Uani 1 1 d . . . . .
C8A C -0.1229(7) 0.4435(3) 0.7203(3) 0.0573(18) Uani 1 1 d . . . . .
H8AA H -0.1040 0.4744 0.7377 0.086 Uiso 1 1 calc GR . . . .
H8AB H -0.0788 0.4160 0.7365 0.086 Uiso 1 1 calc GR . . . .
H8AC H -0.2162 0.4376 0.7205 0.086 Uiso 1 1 calc GR . . . .
C9A C 0.0747(6) 0.4572(2) 0.6656(3) 0.0469(16) Uani 1 1 d . . . . .
H9AA H 0.1059 0.4570 0.6317 0.070 Uiso 1 1 calc GR . . . .
H9AB H 0.1182 0.4310 0.6842 0.070 Uiso 1 1 calc GR . . . .
H9AC H 0.0931 0.4894 0.6806 0.070 Uiso 1 1 calc GR . . . .
C10A C -0.0979(8) 0.3967(2) 0.6403(3) 0.069(2) Uani 1 1 d . . . . .
H10D H -0.1904 0.3892 0.6403 0.104 Uiso 1 1 calc GR . . . .
H10E H -0.0513 0.3707 0.6579 0.104 Uiso 1 1 calc GR . . . .
H10F H -0.0666 0.3984 0.6064 0.104 Uiso 1 1 calc GR . . . .
C11A C -0.3777(7) 0.5077(3) 0.5272(3) 0.0509(17) Uani 1 1 d . . . . .
C12A C -0.4392(12) 0.5535(3) 0.5044(4) 0.111(5) Uani 1 1 d . . . . .
H12D H -0.4946 0.5698 0.5287 0.167 Uiso 1 1 calc GR . . . .
H12E H -0.4912 0.5437 0.4760 0.167 Uiso 1 1 calc GR . . . .
H12F H -0.3715 0.5765 0.4939 0.167 Uiso 1 1 calc GR . . . .
C13A C -0.4833(9) 0.4705(3) 0.5416(3) 0.079(3) Uani 1 1 d . . . . .
H13D H -0.4433 0.4411 0.5563 0.118 Uiso 1 1 calc GR . . . .
H13E H -0.5320 0.4607 0.5124 0.118 Uiso 1 1 calc GR . . . .
H13F H -0.5418 0.4859 0.5654 0.118 Uiso 1 1 calc GR . . . .
C14A C -0.2882(10) 0.4829(4) 0.4876(3) 0.091(3) Uani 1 1 d . . . . .
H14D H -0.2235 0.5069 0.4766 0.136 Uiso 1 1 calc GR . . . .
H14E H -0.3405 0.4722 0.4597 0.136 Uiso 1 1 calc GR . . . .
H14F H -0.2448 0.4541 0.5020 0.136 Uiso 1 1 calc GR . . . .
C15A C -0.1807(6) 0.6331(2) 0.6452(2) 0.0336(12) Uani 1 1 d . . . . .
H15A H -0.2295 0.6568 0.6274 0.040 Uiso 1 1 calc R . . . .
C16A C -0.1048(5) 0.70382(19) 0.69460(19) 0.0284(11) Uani 1 1 d . . . . .
H16A H -0.1602 0.7080 0.7243 0.034 Uiso 1 1 calc R . . . .
C17A C -0.1524(6) 0.7415(2) 0.6555(2) 0.0352(13) Uani 1 1 d . . . . .
H17C H -0.1002 0.7382 0.6253 0.042 Uiso 1 1 calc R . . . .
H17D H -0.2437 0.7347 0.6471 0.042 Uiso 1 1 calc R . . . .
C18A C -0.1393(6) 0.7948(2) 0.6763(2) 0.0395(13) Uani 1 1 d . . . . .
H18C H -0.1624 0.8190 0.6505 0.047 Uiso 1 1 calc R . . . .
H18D H -0.2009 0.7991 0.7037 0.047 Uiso 1 1 calc R . . . .
C19A C -0.0011(7) 0.8061(2) 0.6948(2) 0.0442(14) Uani 1 1 d . . . . .
H19C H 0.0001 0.8395 0.7099 0.053 Uiso 1 1 calc R . . . .
H19D H 0.0587 0.8065 0.6666 0.053 Uiso 1 1 calc R . . . .
C20A C 0.0472(6) 0.76767(19) 0.7329(2) 0.0403(14) Uani 1 1 d . . . . .
H20C H -0.0062 0.7695 0.7629 0.048 Uiso 1 1 calc R . . . .
H20D H 0.1378 0.7749 0.7419 0.048 Uiso 1 1 calc R . . . .
C21A C 0.0375(5) 0.71502(19) 0.7100(2) 0.0304(11) Uani 1 1 d . . . . .
H21A H 0.0920 0.7145 0.6797 0.036 Uiso 1 1 calc R . . . .
C22A C 0.1667(5) 0.6777(2) 0.7762(2) 0.0334(11) Uani 1 1 d . . . . .
H22A H 0.2044 0.7096 0.7792 0.040 Uiso 1 1 calc R . . . .
C23A C 0.2117(6) 0.6392(2) 0.8098(2) 0.0338(12) Uani 1 1 d . . . . .
C24A C 0.3038(6) 0.6535(2) 0.8468(2) 0.0347(12) Uani 1 1 d . . . . .
H24A H 0.3374 0.6862 0.8464 0.042 Uiso 1 1 calc R . . . .
C25A C 0.3452(6) 0.6206(2) 0.8834(2) 0.0373(13) Uani 1 1 d . . . . .
C26A C 0.2896(6) 0.5712(2) 0.8816(2) 0.0391(14) Uani 1 1 d . . . . .
H26A H 0.3155 0.5485 0.9062 0.047 Uiso 1 1 calc R . . . .
C27A C 0.2007(6) 0.5543(2) 0.8465(2) 0.0368(13) Uani 1 1 d . . . . .
C28A C 0.1612(6) 0.5893(2) 0.80790(19) 0.0317(12) Uani 1 1 d . . . . .
C29A C 0.4395(6) 0.6345(2) 0.9255(2) 0.0411(14) Uani 1 1 d . . . . .
C30A C 0.4881(6) 0.6893(2) 0.9214(2) 0.0458(14) Uani 1 1 d . . . . .
H30D H 0.5403 0.6930 0.8917 0.069 Uiso 1 1 calc GR . . . .
H30E H 0.5406 0.6974 0.9502 0.069 Uiso 1 1 calc GR . . . .
H30F H 0.4138 0.7117 0.9199 0.069 Uiso 1 1 calc GR . . . .
C31A C 0.3683(7) 0.6289(3) 0.9760(2) 0.0530(18) Uani 1 1 d . . . . .
H31D H 0.2998 0.6537 0.9785 0.079 Uiso 1 1 calc GR . . . .
H31E H 0.4302 0.6337 1.0028 0.079 Uiso 1 1 calc GR . . . .
H31F H 0.3306 0.5957 0.9784 0.079 Uiso 1 1 calc GR . . . .
C32A C 0.5591(6) 0.5991(3) 0.9245(3) 0.0537(18) Uani 1 1 d . . . . .
H32D H 0.5297 0.5647 0.9264 0.081 Uiso 1 1 calc GR . . . .
H32E H 0.6153 0.6064 0.9524 0.081 Uiso 1 1 calc GR . . . .
H32F H 0.6071 0.6041 0.8939 0.081 Uiso 1 1 calc GR . . . .
C33A C 0.1384(6) 0.5018(2) 0.8497(2) 0.0405(14) Uani 1 1 d . . . . .
C34A C -0.0122(7) 0.5080(3) 0.8554(2) 0.0530(17) Uani 1 1 d . . . . .
H34D H -0.0308 0.5293 0.8836 0.079 Uiso 1 1 calc GR . . . .
H34E H -0.0519 0.4755 0.8604 0.079 Uiso 1 1 calc GR . . . .
H34F H -0.0476 0.5232 0.8257 0.079 Uiso 1 1 calc GR . . . .
C35A C 0.1667(7) 0.4702(2) 0.8028(2) 0.0470(16) Uani 1 1 d . . . . .
H35D H 0.1429 0.4892 0.7736 0.071 Uiso 1 1 calc GR . . . .
H35E H 0.1161 0.4396 0.8040 0.071 Uiso 1 1 calc GR . . . .
H35F H 0.2587 0.4621 0.8015 0.071 Uiso 1 1 calc GR . . . .
C36A C 0.1885(8) 0.4717(2) 0.8947(2) 0.0540(19) Uani 1 1 d . . . . .
H36D H 0.2820 0.4671 0.8919 0.081 Uiso 1 1 calc GR . . . .
H36E H 0.1461 0.4393 0.8955 0.081 Uiso 1 1 calc GR . . . .
H36F H 0.1689 0.4897 0.9249 0.081 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.1209(3) 0.58905(10) 0.58346(9) 0.0895(8) Uani 1 1 d . . . . .
Cl2 Cl 0.1326(4) 0.49869(13) 0.52426(12) 0.1488(16) Uani 1 1 d . . . . .
Cl3 Cl 0.0101(3) 0.58638(11) 0.48529(9) 0.1100(10) Uani 1 1 d . . . . .
C37 C 0.0453(8) 0.5517(3) 0.5386(3) 0.0566(19) Uani 1 1 d . . . . .
H37 H -0.0391 0.5405 0.5526 0.068 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.849(4) . ?
Co1 O2 1.846(4) . ?
Co1 N1 1.855(5) . ?
Co1 N2 1.857(5) . ?
O1 C1 1.320(7) . ?
O2 C28 1.312(7) . ?
N1 C15 1.298(7) . ?
N1 C16 1.478(6) . ?
N2 C21 1.487(6) . ?
N2 C22 1.302(7) . ?
C1 C2 1.443(7) . ?
C1 C6 1.408(7) . ?
C2 C3 1.369(8) . ?
C2 C7 1.542(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.404(8) . ?
C4 C5 1.368(8) . ?
C4 C11 1.537(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.414(8) . ?
C6 C15 1.423(7) . ?
C7 C8 1.544(9) . ?
C7 C9 1.545(8) . ?
C7 C10 1.535(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.536(8) . ?
C11 C13 1.537(9) . ?
C11 C14 1.533(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.525(7) . ?
C16 C21 1.511(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.542(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.516(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.534(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.521(7) . ?
C21 H21 0.9800 . ?
C22 H22 0.9300 . ?
C22 C23 1.420(7) . ?
C23 C24 1.417(8) . ?
C23 C28 1.423(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(8) . ?
C25 C26 1.412(8) . ?
C25 C29 1.544(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(8) . ?
C27 C28 1.429(7) . ?
C27 C33 1.540(7) . ?
C29 C30 1.523(8) . ?
C29 C31 1.544(8) . ?
C29 C32 1.529(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.527(9) . ?
C33 C35 1.543(9) . ?
C33 C36 1.538(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
Co1A O1A 1.838(4) . ?
Co1A O2A 1.839(4) . ?
Co1A N1A 1.854(5) . ?
Co1A N2A 1.855(5) . ?
O1A C1A 1.309(6) . ?
O2A C28A 1.309(6) . ?
N1A C15A 1.298(7) . ?
N1A C16A 1.482(6) . ?
N2A C21A 1.487(6) . ?
N2A C22A 1.301(7) . ?
C1A C2A 1.445(7) . ?
C1A C6A 1.421(7) . ?
C2A C3A 1.374(8) . ?
C2A C7A 1.524(8) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.415(8) . ?
C4A C5A 1.371(8) . ?
C4A C11A 1.525(8) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.424(8) . ?
C6A C15A 1.430(7) . ?
C7A C8A 1.533(10) . ?
C7A C9A 1.537(9) . ?
C7A C10A 1.535(9) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11A C12A 1.493(10) . ?
C11A C13A 1.506(10) . ?
C11A C14A 1.541(11) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9800 . ?
C16A C17A 1.524(7) . ?
C16A C21A 1.531(7) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C17A C18A 1.523(7) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C18A C19A 1.517(8) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C20A 1.521(7) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A C21A 1.526(7) . ?
C21A H21A 0.9800 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.434(7) . ?
C23A C24A 1.413(8) . ?
C23A C28A 1.417(8) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.375(8) . ?
C25A C26A 1.425(8) . ?
C25A C29A 1.524(8) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.376(8) . ?
C27A C28A 1.445(7) . ?
C27A C33A 1.528(8) . ?
C29A C30A 1.534(8) . ?
C29A C31A 1.540(8) . ?
C29A C32A 1.534(9) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A C34A 1.545(10) . ?
C33A C35A 1.535(8) . ?
C33A C36A 1.531(8) . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
Cl1 C37 1.735(7) . ?
Cl2 C37 1.702(7) . ?
Cl3 C37 1.732(8) . ?
C37 H37 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 92.89(19) . . ?
O1 Co1 N2 178.73(19) . . ?
O2 Co1 O1 87.30(16) . . ?
O2 Co1 N1 178.2(2) . . ?
O2 Co1 N2 93.74(18) . . ?
N1 Co1 N2 86.1(2) . . ?
C1 O1 Co1 129.3(3) . . ?
C28 O2 Co1 129.9(3) . . ?
C15 N1 Co1 126.3(4) . . ?
C15 N1 C16 120.9(5) . . ?
C16 N1 Co1 112.8(4) . . ?
C21 N2 Co1 114.1(4) . . ?
C22 N2 Co1 126.3(4) . . ?
C22 N2 C21 119.3(5) . . ?
O1 C1 C2 120.3(5) . . ?
O1 C1 C6 122.2(5) . . ?
C6 C1 C2 117.5(5) . . ?
C1 C2 C7 120.3(5) . . ?
C3 C2 C1 117.7(5) . . ?
C3 C2 C7 122.0(5) . . ?
C2 C3 H3 117.2 . . ?
C2 C3 C4 125.6(5) . . ?
C4 C3 H3 117.2 . . ?
C3 C4 C11 120.1(5) . . ?
C5 C4 C3 116.2(5) . . ?
C5 C4 C11 123.6(5) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 121.1(5) . . ?
C1 C6 C15 121.2(5) . . ?
C5 C6 C15 117.0(5) . . ?
C2 C7 C8 110.0(5) . . ?
C2 C7 C9 110.2(5) . . ?
C8 C7 C9 109.5(5) . . ?
C10 C7 C2 112.0(5) . . ?
C10 C7 C8 107.4(5) . . ?
C10 C7 C9 107.6(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C13 109.3(5) . . ?
C12 C11 C4 111.5(5) . . ?
C12 C11 C13 108.3(6) . . ?
C14 C11 C4 109.0(5) . . ?
C14 C11 C12 108.8(5) . . ?
C14 C11 C13 109.9(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 125.2(5) . . ?
N1 C15 H15 117.4 . . ?
C6 C15 H15 117.4 . . ?
N1 C16 H16 106.7 . . ?
N1 C16 C17 118.2(5) . . ?
N1 C16 C21 106.5(4) . . ?
C17 C16 H16 106.7 . . ?
C21 C16 H16 106.7 . . ?
C21 C16 C17 111.6(4) . . ?
C16 C17 H17A 110.2 . . ?
C16 C17 H17B 110.2 . . ?
C16 C17 C18 107.6(5) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 C17 112.2(5) . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C18 C19 C20 111.5(5) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 C19 108.9(5) . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
N2 C21 C16 106.5(4) . . ?
N2 C21 C20 118.4(5) . . ?
N2 C21 H21 106.9 . . ?
C16 C21 C20 110.8(5) . . ?
C16 C21 H21 106.9 . . ?
C20 C21 H21 106.9 . . ?
N2 C22 H22 116.8 . . ?
N2 C22 C23 126.3(5) . . ?
C23 C22 H22 116.8 . . ?
C22 C23 C28 121.3(5) . . ?
C24 C23 C22 118.2(5) . . ?
C24 C23 C28 120.5(5) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.9(5) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 116.7(5) . . ?
C24 C25 C29 123.1(5) . . ?
C26 C25 C29 120.2(5) . . ?
C25 C26 H26 117.6 . . ?
C27 C26 C25 124.7(5) . . ?
C27 C26 H26 117.6 . . ?
C26 C27 C28 118.0(5) . . ?
C26 C27 C33 121.4(5) . . ?
C28 C27 C33 120.6(5) . . ?
O2 C28 C23 122.1(5) . . ?
O2 C28 C27 119.6(5) . . ?
C23 C28 C27 118.2(5) . . ?
C30 C29 C25 111.8(5) . . ?
C30 C29 C31 109.1(5) . . ?
C30 C29 C32 108.2(5) . . ?
C31 C29 C25 109.8(5) . . ?
C32 C29 C25 109.5(5) . . ?
C32 C29 C31 108.2(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 C35 108.3(5) . . ?
C34 C33 C27 110.9(5) . . ?
C34 C33 C35 110.5(6) . . ?
C34 C33 C36 106.6(5) . . ?
C36 C33 C27 112.6(5) . . ?
C36 C33 C35 107.9(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1A Co1A O2A 87.30(16) . . ?
O1A Co1A N1A 93.60(18) . . ?
O1A Co1A N2A 170.21(19) . . ?
O2A Co1A N1A 171.15(19) . . ?
O2A Co1A N2A 94.10(18) . . ?
N1A Co1A N2A 86.52(19) . . ?
C1A O1A Co1A 129.9(3) . . ?
C28A O2A Co1A 129.6(4) . . ?
C15A N1A Co1A 127.1(4) . . ?
C15A N1A C16A 120.8(5) . . ?
C16A N1A Co1A 112.0(3) . . ?
C21A N2A Co1A 113.3(3) . . ?
C22A N2A Co1A 126.6(4) . . ?
C22A N2A C21A 119.9(5) . . ?
O1A C1A C2A 120.3(5) . . ?
O1A C1A C6A 121.9(5) . . ?
C6A C1A C2A 117.8(5) . . ?
C1A C2A C7A 119.3(5) . . ?
C3A C2A C1A 118.4(5) . . ?
C3A C2A C7A 122.4(5) . . ?
C2A C3A H3A 117.6 . . ?
C2A C3A C4A 124.8(5) . . ?
C4A C3A H3A 117.6 . . ?
C3A C4A C11A 120.0(5) . . ?
C5A C4A C3A 116.4(5) . . ?
C5A C4A C11A 123.5(6) . . ?
C4A C5A H5A 118.9 . . ?
C4A C5A C6A 122.3(5) . . ?
C6A C5A H5A 118.9 . . ?
C1A C6A C5A 120.2(5) . . ?
C1A C6A C15A 121.8(5) . . ?
C5A C6A C15A 118.0(5) . . ?
C2A C7A C8A 109.8(6) . . ?
C2A C7A C9A 110.3(5) . . ?
C2A C7A C10A 111.9(5) . . ?
C8A C7A C9A 109.6(6) . . ?
C8A C7A C10A 108.2(6) . . ?
C10A C7A C9A 106.9(6) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C4A C11A C14A 108.4(6) . . ?
C12A C11A C4A 111.6(6) . . ?
C12A C11A C13A 109.7(7) . . ?
C12A C11A C14A 108.3(8) . . ?
C13A C11A C4A 110.2(6) . . ?
C13A C11A C14A 108.5(7) . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N1A C15A C6A 125.0(5) . . ?
N1A C15A H15A 117.5 . . ?
C6A C15A H15A 117.5 . . ?
N1A C16A H16A 107.6 . . ?
N1A C16A C17A 117.7(4) . . ?
N1A C16A C21A 105.2(4) . . ?
C17A C16A H16A 107.6 . . ?
C17A C16A C21A 110.9(4) . . ?
C21A C16A H16A 107.6 . . ?
C16A C17A H17C 109.9 . . ?
C16A C17A H17D 109.9 . . ?
H17C C17A H17D 108.3 . . ?
C18A C17A C16A 109.1(5) . . ?
C18A C17A H17C 109.9 . . ?
C18A C17A H17D 109.9 . . ?
C17A C18A H18C 109.1 . . ?
C17A C18A H18D 109.1 . . ?
H18C C18A H18D 107.8 . . ?
C19A C18A C17A 112.5(5) . . ?
C19A C18A H18C 109.1 . . ?
C19A C18A H18D 109.1 . . ?
C18A C19A H19C 109.1 . . ?
C18A C19A H19D 109.1 . . ?
C18A C19A C20A 112.7(5) . . ?
H19C C19A H19D 107.8 . . ?
C20A C19A H19C 109.1 . . ?
C20A C19A H19D 109.1 . . ?
C19A C20A H20C 109.9 . . ?
C19A C20A H20D 109.9 . . ?
C19A C20A C21A 108.7(5) . . ?
H20C C20A H20D 108.3 . . ?
C21A C20A H20C 109.9 . . ?
C21A C20A H20D 109.9 . . ?
N2A C21A C16A 105.1(4) . . ?
N2A C21A C20A 117.1(4) . . ?
N2A C21A H21A 108.0 . . ?
C16A C21A H21A 108.0 . . ?
C20A C21A C16A 110.2(4) . . ?
C20A C21A H21A 108.0 . . ?
N2A C22A H22A 117.4 . . ?
N2A C22A C23A 125.2(5) . . ?
C23A C22A H22A 117.4 . . ?
C24A C23A C22A 117.4(5) . . ?
C24A C23A C28A 120.9(5) . . ?
C28A C23A C22A 121.6(5) . . ?
C23A C24A H24A 119.0 . . ?
C25A C24A C23A 122.1(6) . . ?
C25A C24A H24A 119.0 . . ?
C24A C25A C26A 115.9(5) . . ?
C24A C25A C29A 124.4(6) . . ?
C26A C25A C29A 119.7(5) . . ?
C25A C26A H26A 117.3 . . ?
C27A C26A C25A 125.5(5) . . ?
C27A C26A H26A 117.3 . . ?
C26A C27A C28A 117.5(5) . . ?
C26A C27A C33A 121.9(5) . . ?
C28A C27A C33A 120.5(5) . . ?
O2A C28A C23A 122.3(5) . . ?
O2A C28A C27A 119.6(5) . . ?
C23A C28A C27A 118.1(5) . . ?
C25A C29A C30A 112.2(5) . . ?
C25A C29A C31A 109.3(5) . . ?
C25A C29A C32A 109.6(5) . . ?
C30A C29A C31A 107.8(5) . . ?
C30A C29A C32A 108.8(5) . . ?
C32A C29A C31A 109.1(5) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C27A C33A C34A 108.6(5) . . ?
C27A C33A C35A 111.8(5) . . ?
C27A C33A C36A 112.3(5) . . ?
C35A C33A C34A 108.9(6) . . ?
C36A C33A C34A 107.9(5) . . ?
C36A C33A C35A 107.2(5) . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33A C36A H36D 109.5 . . ?
C33A C36A H36E 109.5 . . ?
C33A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
Cl1 C37 H37 107.1 . . ?
Cl2 C37 Cl1 113.2(5) . . ?
Cl2 C37 Cl3 111.1(4) . . ?
Cl2 C37 H37 107.1 . . ?
Cl3 C37 Cl1 111.0(4) . . ?
Cl3 C37 H37 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 -172.8(4) . . . . ?
Co1 O1 C1 C6 5.0(8) . . . . ?
Co1 O2 C28 C23 -4.1(8) . . . . ?
Co1 O2 C28 C27 175.9(4) . . . . ?
Co1 N1 C15 C6 13.9(8) . . . . ?
Co1 N1 C16 C17 162.4(4) . . . . ?
Co1 N1 C16 C21 36.1(5) . . . . ?
Co1 N2 C21 C16 27.2(6) . . . . ?
Co1 N2 C21 C20 152.6(5) . . . . ?
Co1 N2 C22 C23 -1.4(9) . . . . ?
O1 Co1 O2 C28 -174.2(5) . . . . ?
O1 Co1 N1 C15 -17.0(5) . . . . ?
O1 Co1 N1 C16 161.7(4) . . . . ?
O1 C1 C2 C3 -177.2(5) . . . . ?
O1 C1 C2 C7 5.2(8) . . . . ?
O1 C1 C6 C5 176.5(5) . . . . ?
O1 C1 C6 C15 -13.2(9) . . . . ?
O2 Co1 O1 C1 -170.3(5) . . . . ?
O2 Co1 N2 C21 171.9(4) . . . . ?
O2 Co1 N2 C22 -2.3(5) . . . . ?
N1 Co1 O1 C1 7.9(5) . . . . ?
N1 Co1 N2 C21 -6.3(4) . . . . ?
N1 Co1 N2 C22 179.5(5) . . . . ?
N1 C16 C17 C18 178.0(5) . . . . ?
N1 C16 C21 N2 -38.7(6) . . . . ?
N1 C16 C21 C20 -168.6(5) . . . . ?
N2 Co1 O2 C28 5.1(5) . . . . ?
N2 Co1 N1 C15 163.8(5) . . . . ?
N2 Co1 N1 C16 -17.5(4) . . . . ?
N2 C22 C23 C24 -177.2(6) . . . . ?
N2 C22 C23 C28 3.7(10) . . . . ?
C1 C2 C3 C4 -1.7(9) . . . . ?
C1 C2 C7 C8 58.0(7) . . . . ?
C1 C2 C7 C9 -62.9(7) . . . . ?
C1 C2 C7 C10 177.4(5) . . . . ?
C1 C6 C15 N1 3.6(9) . . . . ?
C2 C1 C6 C5 -5.7(8) . . . . ?
C2 C1 C6 C15 164.6(5) . . . . ?
C2 C3 C4 C5 -1.1(9) . . . . ?
C2 C3 C4 C11 -176.7(6) . . . . ?
C3 C2 C7 C8 -119.5(6) . . . . ?
C3 C2 C7 C9 119.7(6) . . . . ?
C3 C2 C7 C10 -0.1(8) . . . . ?
C3 C4 C5 C6 0.5(9) . . . . ?
C3 C4 C11 C12 177.1(6) . . . . ?
C3 C4 C11 C13 57.4(8) . . . . ?
C3 C4 C11 C14 -62.7(7) . . . . ?
C4 C5 C6 C1 2.9(9) . . . . ?
C4 C5 C6 C15 -167.7(6) . . . . ?
C5 C4 C11 C12 1.9(8) . . . . ?
C5 C4 C11 C13 -117.7(7) . . . . ?
C5 C4 C11 C14 122.1(7) . . . . ?
C5 C6 C15 N1 174.2(5) . . . . ?
C6 C1 C2 C3 5.0(8) . . . . ?
C6 C1 C2 C7 -172.6(5) . . . . ?
C7 C2 C3 C4 175.9(6) . . . . ?
C11 C4 C5 C6 175.9(5) . . . . ?
C15 N1 C16 C17 -18.8(7) . . . . ?
C15 N1 C16 C21 -145.1(5) . . . . ?
C16 N1 C15 C6 -164.7(5) . . . . ?
C16 C17 C18 C19 56.1(7) . . . . ?
C17 C16 C21 N2 -168.9(5) . . . . ?
C17 C16 C21 C20 61.2(7) . . . . ?
C17 C18 C19 C20 -56.6(8) . . . . ?
C18 C19 C20 C21 55.9(8) . . . . ?
C19 C20 C21 N2 178.8(5) . . . . ?
C19 C20 C21 C16 -57.9(7) . . . . ?
C21 N2 C22 C23 -175.2(6) . . . . ?
C21 C16 C17 C18 -58.2(7) . . . . ?
C22 N2 C21 C16 -158.2(5) . . . . ?
C22 N2 C21 C20 -32.7(8) . . . . ?
C22 C23 C24 C25 -179.7(6) . . . . ?
C22 C23 C28 O2 -0.9(9) . . . . ?
C22 C23 C28 C27 179.1(5) . . . . ?
C23 C24 C25 C26 1.2(9) . . . . ?
C23 C24 C25 C29 180.0(5) . . . . ?
C24 C23 C28 O2 180.0(5) . . . . ?
C24 C23 C28 C27 0.0(8) . . . . ?
C24 C25 C26 C27 -1.3(9) . . . . ?
C24 C25 C29 C30 5.1(8) . . . . ?
C24 C25 C29 C31 126.4(6) . . . . ?
C24 C25 C29 C32 -114.9(6) . . . . ?
C25 C26 C27 C28 0.8(9) . . . . ?
C25 C26 C27 C33 180.0(6) . . . . ?
C26 C25 C29 C30 -176.2(6) . . . . ?
C26 C25 C29 C31 -54.9(7) . . . . ?
C26 C25 C29 C32 63.8(7) . . . . ?
C26 C27 C28 O2 179.9(5) . . . . ?
C26 C27 C28 C23 -0.1(8) . . . . ?
C26 C27 C33 C34 124.6(6) . . . . ?
C26 C27 C33 C35 -114.1(6) . . . . ?
C26 C27 C33 C36 5.2(8) . . . . ?
C28 C23 C24 C25 -0.6(9) . . . . ?
C28 C27 C33 C34 -56.2(7) . . . . ?
C28 C27 C33 C35 65.1(7) . . . . ?
C28 C27 C33 C36 -175.7(6) . . . . ?
C29 C25 C26 C27 179.8(5) . . . . ?
C33 C27 C28 O2 0.7(8) . . . . ?
C33 C27 C28 C23 -179.3(5) . . . . ?
Co1A O1A C1A C2A 170.8(4) . . . . ?
Co1A O1A C1A C6A -9.0(8) . . . . ?
Co1A O2A C28A C23A -7.6(8) . . . . ?
Co1A O2A C28A C27A 172.0(4) . . . . ?
Co1A N1A C15A C6A -1.7(9) . . . . ?
Co1A N1A C16A C17A 163.0(4) . . . . ?
Co1A N1A C16A C21A 39.0(5) . . . . ?
Co1A N2A C21A C16A 32.2(5) . . . . ?
Co1A N2A C21A C20A 154.9(4) . . . . ?
Co1A N2A C22A C23A -6.4(8) . . . . ?
O1A Co1A O2A C28A 172.6(5) . . . . ?
O1A Co1A N1A C15A -3.8(5) . . . . ?
O1A Co1A N1A C16A 172.0(3) . . . . ?
O1A C1A C2A C3A 178.0(5) . . . . ?
O1A C1A C2A C7A -2.7(8) . . . . ?
O1A C1A C6A C5A -177.3(5) . . . . ?
O1A C1A C6A C15A 1.1(9) . . . . ?
O2A Co1A O1A C1A -179.5(5) . . . . ?
O2A Co1A N2A C21A 179.6(4) . . . . ?
O2A Co1A N2A C22A 4.7(5) . . . . ?
N1A Co1A O1A C1A 9.3(5) . . . . ?
N1A Co1A N2A C21A -9.2(4) . . . . ?
N1A Co1A N2A C22A 175.8(5) . . . . ?
N1A C16A C17A C18A -178.5(5) . . . . ?
N1A C16A C21A N2A -43.6(5) . . . . ?
N1A C16A C21A C20A -170.7(4) . . . . ?
N2A Co1A O2A C28A 2.3(5) . . . . ?
N2A Co1A N1A C15A 166.4(5) . . . . ?
N2A Co1A N1A C16A -17.8(4) . . . . ?
N2A C22A C23A C24A -176.1(5) . . . . ?
N2A C22A C23A C28A 0.7(9) . . . . ?
C1A C2A C3A C4A -0.2(9) . . . . ?
C1A C2A C7A C8A 62.8(7) . . . . ?
C1A C2A C7A C9A -58.1(8) . . . . ?
C1A C2A C7A C10A -177.0(6) . . . . ?
C1A C6A C15A N1A 4.3(9) . . . . ?
C2A C1A C6A C5A 2.9(8) . . . . ?
C2A C1A C6A C15A -178.7(5) . . . . ?
C2A C3A C4A C5A 1.8(10) . . . . ?
C2A C3A C4A C11A 179.2(6) . . . . ?
C3A C2A C7A C8A -117.9(6) . . . . ?
C3A C2A C7A C9A 121.2(7) . . . . ?
C3A C2A C7A C10A 2.3(9) . . . . ?
C3A C4A C5A C6A -1.0(9) . . . . ?
C3A C4A C11A C12A -179.1(8) . . . . ?
C3A C4A C11A C13A 58.7(9) . . . . ?
C3A C4A C11A C14A -59.9(9) . . . . ?
C4A C5A C6A C1A -1.3(9) . . . . ?
C4A C5A C6A C15A -179.7(6) . . . . ?
C5A C4A C11A C12A -1.9(11) . . . . ?
C5A C4A C11A C13A -124.0(7) . . . . ?
C5A C4A C11A C14A 117.3(8) . . . . ?
C5A C6A C15A N1A -177.3(5) . . . . ?
C6A C1A C2A C3A -2.2(8) . . . . ?
C6A C1A C2A C7A 177.1(5) . . . . ?
C7A C2A C3A C4A -179.4(6) . . . . ?
C11A C4A C5A C6A -178.3(6) . . . . ?
C15A N1A C16A C17A -20.9(7) . . . . ?
C15A N1A C16A C21A -145.0(5) . . . . ?
C16A N1A C15A C6A -177.1(5) . . . . ?
C16A C17A C18A C19A 54.0(7) . . . . ?
C17A C16A C21A N2A -171.8(4) . . . . ?
C17A C16A C21A C20A 61.1(6) . . . . ?
C17A C18A C19A C20A -54.6(7) . . . . ?
C18A C19A C20A C21A 55.5(7) . . . . ?
C19A C20A C21A N2A -178.5(5) . . . . ?
C19A C20A C21A C16A -58.4(6) . . . . ?
C21A N2A C22A C23A 178.9(5) . . . . ?
C21A C16A C17A C18A -57.3(6) . . . . ?
C22A N2A C21A C16A -152.5(5) . . . . ?
C22A N2A C21A C20A -29.7(7) . . . . ?
C22A C23A C24A C25A 174.6(5) . . . . ?
C22A C23A C28A O2A 6.5(8) . . . . ?
C22A C23A C28A C27A -173.2(5) . . . . ?
C23A C24A C25A C26A 0.0(9) . . . . ?
C23A C24A C25A C29A -177.2(5) . . . . ?
C24A C23A C28A O2A -176.9(5) . . . . ?
C24A C23A C28A C27A 3.4(8) . . . . ?
C24A C25A C26A C27A 0.7(9) . . . . ?
C24A C25A C29A C30A -2.3(8) . . . . ?
C24A C25A C29A C31A 117.2(7) . . . . ?
C24A C25A C29A C32A -123.3(6) . . . . ?
C25A C26A C27A C28A 0.6(9) . . . . ?
C25A C26A C27A C33A -175.4(6) . . . . ?
C26A C25A C29A C30A -179.5(6) . . . . ?
C26A C25A C29A C31A -60.0(8) . . . . ?
C26A C25A C29A C32A 59.6(7) . . . . ?
C26A C27A C28A O2A 177.7(5) . . . . ?
C26A C27A C28A C23A -2.6(8) . . . . ?
C26A C27A C33A C34A 118.1(6) . . . . ?
C26A C27A C33A C35A -121.8(6) . . . . ?
C26A C27A C33A C36A -1.2(9) . . . . ?
C28A C23A C24A C25A -2.2(9) . . . . ?
C28A C27A C33A C34A -57.8(7) . . . . ?
C28A C27A C33A C35A 62.3(7) . . . . ?
C28A C27A C33A C36A -177.1(6) . . . . ?
C29A C25A C26A C27A 178.1(6) . . . . ?
C33A C27A C28A O2A -6.3(8) . . . . ?
C33A C27A C28A C23A 173.4(5) . . . . ?

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

data_mx3839_sq
_database_code_depnum_ccdc_archive 'CCDC 1510373'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_audit_creation_date             2015-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H56 Co N3 O4'
_chemical_formula_sum            'C42 H56 Co N3 O4'
_chemical_formula_weight         725.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.733(2)
_cell_length_b                   12.501(3)
_cell_length_c                   17.319(4)
_cell_angle_alpha                92.40(3)
_cell_angle_beta                 104.50(3)
_cell_angle_gamma                106.39(3)
_cell_volume                     2142.4(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7406
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4834
_cell_measurement_theta_min      1.2234
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19252
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         1.979
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 18.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 40.0153
	          2theta: -20.3470
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 18.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 40.0153
	          2theta: -20.3470
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             9718
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0457
_diffrn_orient_matrix_UB_12      0.0048
_diffrn_orient_matrix_UB_13      -0.0899
_diffrn_orient_matrix_UB_21      -0.0384
_diffrn_orient_matrix_UB_22      -0.0546
_diffrn_orient_matrix_UB_23      -0.0510
_diffrn_orient_matrix_UB_31      -0.0309
_diffrn_orient_matrix_UB_32      0.0404
_diffrn_orient_matrix_UB_33      -0.0320
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8764
_reflns_number_total             9716
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         9716
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+5.0974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C30 \\sim C31 \\sim C32: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C32) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(H17C)=Sof(H17D)=Sof(H20C)=Sof(H20D)=Sof(C19B)=Sof(H19A)=Sof(H19B)=
 Sof(C16A)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C21A)=1-FVAR(1)
 Sof(H17A)=Sof(H17B)=Sof(H20A)=Sof(H20B)=Sof(C16)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(C21)=Sof(C19)=Sof(H19C)=Sof(H19D)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C17(H17C,H17D), C20(H20A,H20B), C20(H20C,H20D), C37(H37A,
 H37B), C18(H18A,H18B), C19B(H19A,H19B), C18A(H18C,H18D), C19(H19C,H19D)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C5(H5), C15(H15), C22(H22), C24(H24), C26(H26), C40(H40),
 C41(H41), C42(H42)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.65300(5) 0.52979(4) 0.38819(3) 0.02471(14) Uani 1 1 d . . . . .
O1 O 0.6248(3) 0.4128(2) 0.30838(15) 0.0289(5) Uani 1 1 d . . . . .
O2 O 0.5363(3) 0.5806(2) 0.30946(15) 0.0290(5) Uani 1 1 d . . . . .
O3 O 0.8988(4) 0.7007(4) 0.4215(2) 0.0835(15) Uani 1 1 d . . . . .
O4 O 0.9320(5) 0.5661(4) 0.1548(3) 0.0770(12) Uani 1 1 d . . . . .
N1 N 0.6461(3) 0.6248(3) 0.47246(18) 0.0336(7) Uani 1 1 d . . . . .
N2 N 0.7521(4) 0.4683(3) 0.46915(19) 0.0354(7) Uani 1 1 d . . . . .
N3 N 0.8264(3) 0.6082(3) 0.2977(2) 0.0369(7) Uani 1 1 d . . . . .
H3 H 0.7695 0.5510 0.2659 0.044 Uiso 1 1 calc R . . . .
C1 C 0.4835(3) 0.6627(3) 0.3168(2) 0.0254(7) Uani 1 1 d . . . . .
C2 C 0.4095(4) 0.6988(3) 0.2469(2) 0.0283(7) Uani 1 1 d . . . . .
C3 C 0.3517(4) 0.7823(3) 0.2587(2) 0.0281(7) Uani 1 1 d . . . . .
H3A H 0.3005 0.8029 0.2134 0.034 Uiso 1 1 calc R . . . .
C4 C 0.3643(4) 0.8385(3) 0.3339(2) 0.0273(7) Uani 1 1 d . . . . .
C5 C 0.4360(4) 0.8030(3) 0.4001(2) 0.0286(7) Uani 1 1 d . . . . .
H5 H 0.4446 0.8362 0.4511 0.034 Uiso 1 1 calc R . . . .
C6 C 0.4966(4) 0.7180(3) 0.3933(2) 0.0271(7) Uani 1 1 d . . . . .
C7 C 0.3981(4) 0.6493(3) 0.1619(2) 0.0336(8) Uani 1 1 d . . . . .
C8 C 0.3282(5) 0.5218(4) 0.1486(3) 0.0440(10) Uani 1 1 d . . . . .
H8A H 0.3796 0.4863 0.1869 0.066 Uiso 1 1 calc GR . . . .
H8B H 0.3224 0.4927 0.0952 0.066 Uiso 1 1 calc GR . . . .
H8C H 0.2391 0.5068 0.1554 0.066 Uiso 1 1 calc GR . . . .
C9 C 0.5390(5) 0.6734(4) 0.1495(3) 0.0459(11) Uani 1 1 d . . . . .
H9A H 0.5799 0.7531 0.1539 0.069 Uiso 1 1 calc GR . . . .
H9B H 0.5322 0.6397 0.0972 0.069 Uiso 1 1 calc GR . . . .
H9C H 0.5936 0.6426 0.1897 0.069 Uiso 1 1 calc GR . . . .
C10 C 0.3168(5) 0.7018(4) 0.0967(2) 0.0481(11) Uani 1 1 d . . . . .
H10A H 0.2258 0.6851 0.1008 0.072 Uiso 1 1 calc GR . . . .
H10B H 0.3159 0.6714 0.0447 0.072 Uiso 1 1 calc GR . . . .
H10C H 0.3577 0.7818 0.1039 0.072 Uiso 1 1 calc GR . . . .
C11 C 0.3128(4) 0.9403(3) 0.3424(2) 0.0309(8) Uani 1 1 d . . . . .
C12 C 0.2193(4) 0.9542(4) 0.2641(3) 0.0401(9) Uani 1 1 d . . . . .
H12A H 0.2664 0.9638 0.2233 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.1906 1.0190 0.2718 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.1418 0.8886 0.2477 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.4352(4) 1.0461(3) 0.3662(3) 0.0393(9) Uani 1 1 d . . . . .
H13A H 0.4940 1.0408 0.4168 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.4051 1.1109 0.3710 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.4830 1.0529 0.3258 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.2389(5) 0.9298(4) 0.4079(3) 0.0444(10) Uani 1 1 d . . . . .
H14A H 0.1627 0.8630 0.3939 0.067 Uiso 1 1 calc GR . . . .
H14B H 0.2082 0.9942 0.4126 0.067 Uiso 1 1 calc GR . . . .
H14C H 0.2992 0.9255 0.4582 0.067 Uiso 1 1 calc GR . . . .
C15 C 0.5754(4) 0.6940(3) 0.4663(2) 0.0330(8) Uani 1 1 d . . . . .
H15 H 0.5758 0.7317 0.5139 0.040 Uiso 1 1 calc R . . . .
C17 C 0.7400(4) 0.6803(3) 0.6246(2) 0.0361(9) Uani 1 1 d . . . . .
H17A H 0.6447 0.6676 0.6196 0.043 Uiso 0.520(16) 1 calc R . P A 1
H17B H 0.7826 0.7608 0.6306 0.043 Uiso 0.520(16) 1 calc R . P A 1
H17C H 0.7710 0.7512 0.6042 0.043 Uiso 0.480(16) 1 calc R . P A 2
H17D H 0.6634 0.6823 0.6442 0.043 Uiso 0.480(16) 1 calc R . P A 2
C20 C 0.8722(5) 0.5007(4) 0.6198(2) 0.0393(9) Uani 1 1 d . . . . .
H20A H 0.8037 0.4363 0.6285 0.047 Uiso 0.520(16) 1 calc R . P A 1
H20B H 0.9477 0.4765 0.6135 0.047 Uiso 0.520(16) 1 calc R . P A 1
H20C H 0.9562 0.5418 0.6092 0.047 Uiso 0.480(16) 1 calc R . P A 2
H20D H 0.8696 0.4228 0.6226 0.047 Uiso 0.480(16) 1 calc R . P A 2
C22 C 0.7903(4) 0.3795(3) 0.4594(2) 0.0372(9) Uani 1 1 d . . . . .
H22 H 0.8435 0.3605 0.5047 0.045 Uiso 1 1 calc R . . . .
C23 C 0.7581(4) 0.3095(3) 0.3864(2) 0.0293(7) Uani 1 1 d . . . . .
C24 C 0.8098(4) 0.2158(3) 0.3888(2) 0.0314(8) Uani 1 1 d . . . . .
H24 H 0.8661 0.2065 0.4368 0.038 Uiso 1 1 calc R . . . .
C25 C 0.7790(4) 0.1400(3) 0.3232(2) 0.0300(8) Uani 1 1 d . . . . .
C26 C 0.6936(4) 0.1580(3) 0.2517(2) 0.0319(8) Uani 1 1 d . . . . .
H26 H 0.6726 0.1069 0.2064 0.038 Uiso 1 1 calc R . . . .
C27 C 0.6387(4) 0.2464(3) 0.2441(2) 0.0303(8) Uani 1 1 d . . . . .
C28 C 0.6740(4) 0.3265(3) 0.3134(2) 0.0264(7) Uani 1 1 d . . . . .
C29 C 0.8288(4) 0.0359(3) 0.3249(3) 0.0360(9) Uani 1 1 d . . . . .
C30 C 0.9278(6) 0.0357(5) 0.4052(3) 0.0643(15) Uani 1 1 d . U . . .
H30A H 1.0075 0.0987 0.4134 0.097 Uiso 1 1 calc GR . . . .
H30B H 0.9517 -0.0327 0.4050 0.097 Uiso 1 1 calc GR . . . .
H30C H 0.8865 0.0411 0.4478 0.097 Uiso 1 1 calc GR . . . .
C31 C 0.7098(6) -0.0684(4) 0.3128(5) 0.091(2) Uani 1 1 d . U . . .
H31A H 0.6749 -0.0711 0.3588 0.137 Uiso 1 1 calc GR . . . .
H31B H 0.7382 -0.1337 0.3061 0.137 Uiso 1 1 calc GR . . . .
H31C H 0.6407 -0.0669 0.2657 0.137 Uiso 1 1 calc GR . . . .
C32 C 0.8990(6) 0.0311(5) 0.2596(4) 0.0637(15) Uani 1 1 d . U . . .
H32A H 0.8341 0.0166 0.2080 0.096 Uiso 1 1 calc GR . . . .
H32B H 0.9403 -0.0280 0.2662 0.096 Uiso 1 1 calc GR . . . .
H32C H 0.9670 0.1015 0.2634 0.096 Uiso 1 1 calc GR . . . .
C33 C 0.5386(4) 0.2551(3) 0.1656(2) 0.0360(9) Uani 1 1 d . . . . .
C34 C 0.5134(6) 0.1583(4) 0.0997(3) 0.0574(14) Uani 1 1 d . . . . .
H34A H 0.5962 0.1626 0.0864 0.086 Uiso 1 1 calc GR . . . .
H34B H 0.4472 0.1646 0.0527 0.086 Uiso 1 1 calc GR . . . .
H34C H 0.4813 0.0876 0.1189 0.086 Uiso 1 1 calc GR . . . .
C35 C 0.5937(5) 0.3662(4) 0.1326(3) 0.0431(10) Uani 1 1 d . . . . .
H35A H 0.5923 0.4279 0.1670 0.065 Uiso 1 1 calc GR . . . .
H35B H 0.5383 0.3650 0.0794 0.065 Uiso 1 1 calc GR . . . .
H35C H 0.6847 0.3749 0.1308 0.065 Uiso 1 1 calc GR . . . .
C36 C 0.4017(4) 0.2485(3) 0.1809(3) 0.0411(10) Uani 1 1 d . . . . .
H36A H 0.3647 0.1766 0.1973 0.062 Uiso 1 1 calc GR . . . .
H36B H 0.3408 0.2579 0.1324 0.062 Uiso 1 1 calc GR . . . .
H36C H 0.4140 0.3068 0.2224 0.062 Uiso 1 1 calc GR . . . .
C37 C 0.9349(4) 0.6841(4) 0.2699(3) 0.0409(9) Uani 1 1 d . . . . .
H37A H 0.9387 0.7613 0.2831 0.049 Uiso 1 1 calc R . . . .
H37B H 1.0210 0.6749 0.2977 0.049 Uiso 1 1 calc R . . . .
C38 C 0.8160(4) 0.6276(4) 0.3716(2) 0.0383(9) Uani 1 1 d . . . . .
C39 C 0.9125(4) 0.6609(4) 0.1832(2) 0.0385(9) Uani 1 1 d . . . . .
C40 C 0.8673(7) 0.7146(5) 0.1215(3) 0.0700(16) Uani 1 1 d . . . . .
H40 H 0.8446 0.7807 0.1256 0.084 Uiso 1 1 calc R . . . .
C41 C 0.8604(8) 0.6542(7) 0.0508(4) 0.095(3) Uani 1 1 d . . . . .
H41 H 0.8332 0.6721 -0.0011 0.114 Uiso 1 1 calc R . . . .
C42 C 0.9003(8) 0.5657(7) 0.0717(4) 0.094(3) Uani 1 1 d . . . . .
H42 H 0.9063 0.5111 0.0359 0.113 Uiso 1 1 calc R . . . .
C16 C 0.7545(13) 0.6291(9) 0.5484(4) 0.032(2) Uani 0.520(16) 1 d . . P A 1
C18 C 0.8016(14) 0.6340(12) 0.7009(7) 0.039(3) Uani 0.520(16) 1 d . . P A 1
H18A H 0.8328 0.6923 0.7462 0.047 Uiso 0.520(16) 1 calc R . P A 1
H18B H 0.7328 0.5720 0.7118 0.047 Uiso 0.520(16) 1 calc R . P A 1
C19B C 0.8596(17) 0.5530(10) 0.6998(6) 0.045(3) Uani 0.480(16) 1 d . . P A 2
H19A H 0.7788 0.5070 0.7115 0.054 Uiso 0.480(16) 1 calc R . P A 2
H19B H 0.9366 0.5528 0.7433 0.054 Uiso 0.480(16) 1 calc R . P A 2
C21 C 0.8134(10) 0.5515(8) 0.5438(5) 0.029(2) Uani 0.520(16) 1 d . . P A 1
C16A C 0.6910(13) 0.5853(9) 0.5541(5) 0.029(2) Uani 0.480(16) 1 d . . P A 2
C18A C 0.8530(15) 0.6714(12) 0.6957(7) 0.041(3) Uani 0.480(16) 1 d . . P A 2
H18C H 0.9387 0.7195 0.6913 0.049 Uiso 0.480(16) 1 calc R . P A 2
H18D H 0.8386 0.6982 0.7452 0.049 Uiso 0.480(16) 1 calc R . P A 2
C19 C 0.9193(11) 0.5939(10) 0.6919(5) 0.035(2) Uani 0.520(16) 1 d . . P A 1
H19C H 0.9560 0.5650 0.7408 0.042 Uiso 0.520(16) 1 calc R . P A 1
H19D H 0.9901 0.6566 0.6836 0.042 Uiso 0.520(16) 1 calc R . P A 1
C21A C 0.7503(13) 0.5097(9) 0.5536(4) 0.028(3) Uani 0.480(16) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.874(3) . ?
Co1 O2 1.870(3) . ?
Co1 N1 1.872(3) . ?
Co1 N2 1.869(3) . ?
Co1 C38 1.927(4) . ?
O1 C28 1.326(4) . ?
O2 C1 1.321(4) . ?
O3 C38 1.209(5) . ?
O4 C39 1.354(6) . ?
O4 C42 1.393(8) . ?
N1 C15 1.294(5) . ?
N1 C16 1.509(8) . ?
N1 C16A 1.526(9) . ?
N2 C22 1.306(5) . ?
N2 C21 1.503(8) . ?
N2 C21A 1.538(9) . ?
N3 H3 0.8600 . ?
N3 C37 1.478(5) . ?
N3 C38 1.330(5) . ?
C1 C2 1.437(5) . ?
C1 C6 1.424(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.535(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.410(5) . ?
C4 C5 1.378(5) . ?
C4 C11 1.539(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.408(5) . ?
C6 C15 1.429(5) . ?
C7 C8 1.537(6) . ?
C7 C9 1.528(6) . ?
C7 C10 1.537(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.522(5) . ?
C11 C13 1.532(6) . ?
C11 C14 1.529(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17 C16 1.505(9) . ?
C17 C18 1.537(12) . ?
C17 C16A 1.544(10) . ?
C17 C18A 1.530(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C19B 1.559(12) . ?
C20 C21 1.554(9) . ?
C20 C19 1.550(10) . ?
C20 C21A 1.543(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.416(5) . ?
C23 C24 1.428(5) . ?
C23 C28 1.420(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.358(5) . ?
C25 C26 1.413(5) . ?
C25 C29 1.538(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(5) . ?
C27 C28 1.429(5) . ?
C27 C33 1.537(5) . ?
C29 C30 1.525(7) . ?
C29 C31 1.509(6) . ?
C29 C32 1.515(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.544(6) . ?
C33 C35 1.542(6) . ?
C33 C36 1.538(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C39 1.463(6) . ?
C39 C40 1.346(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.328(11) . ?
C42 H42 0.9300 . ?
C16 C21 1.309(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.524(16) . ?
C19B H19A 0.9700 . ?
C19B H19B 0.9700 . ?
C19B C18A 1.505(18) . ?
C16A C21A 1.281(12) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 C38 97.28(15) . . ?
O2 Co1 O1 85.27(11) . . ?
O2 Co1 N1 94.07(12) . . ?
O2 Co1 C38 95.09(15) . . ?
N1 Co1 O1 166.93(14) . . ?
N1 Co1 C38 95.78(17) . . ?
N2 Co1 O1 94.05(12) . . ?
N2 Co1 O2 173.50(14) . . ?
N2 Co1 N1 85.13(14) . . ?
N2 Co1 C38 91.41(17) . . ?
C28 O1 Co1 128.8(2) . . ?
C1 O2 Co1 129.0(2) . . ?
C39 O4 C42 105.1(5) . . ?
C15 N1 Co1 126.2(3) . . ?
C15 N1 C16 121.3(4) . . ?
C15 N1 C16A 118.4(4) . . ?
C16 N1 Co1 111.6(4) . . ?
C16A N1 Co1 112.2(4) . . ?
C22 N2 Co1 126.1(3) . . ?
C22 N2 C21 122.5(4) . . ?
C22 N2 C21A 119.0(4) . . ?
C21 N2 Co1 109.7(4) . . ?
C21A N2 Co1 112.7(3) . . ?
C37 N3 H3 119.7 . . ?
C38 N3 H3 119.7 . . ?
C38 N3 C37 120.5(4) . . ?
O2 C1 C2 120.5(3) . . ?
O2 C1 C6 121.8(3) . . ?
C6 C1 C2 117.7(3) . . ?
C1 C2 C7 121.2(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 C7 121.0(3) . . ?
C2 C3 H3A 117.4 . . ?
C2 C3 C4 125.3(3) . . ?
C4 C3 H3A 117.4 . . ?
C3 C4 C11 122.7(3) . . ?
C5 C4 C3 116.0(3) . . ?
C5 C4 C11 121.1(3) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(3) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C15 122.4(3) . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 C15 116.6(3) . . ?
C2 C7 C8 111.0(3) . . ?
C2 C7 C10 112.1(3) . . ?
C8 C7 C10 107.6(3) . . ?
C9 C7 C2 109.5(3) . . ?
C9 C7 C8 109.6(3) . . ?
C9 C7 C10 106.9(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C4 112.2(3) . . ?
C12 C11 C13 107.9(3) . . ?
C12 C11 C14 109.1(3) . . ?
C13 C11 C4 108.1(3) . . ?
C14 C11 C4 110.7(3) . . ?
C14 C11 C13 108.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 126.1(3) . . ?
N1 C15 H15 116.9 . . ?
C6 C15 H15 116.9 . . ?
H17A C17 H17B 107.6 . . ?
H17C C17 H17D 107.4 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C16 C17 C18 114.4(6) . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16A C17 H17C 108.3 . . ?
C16A C17 H17D 108.3 . . ?
C18A C17 H17C 108.3 . . ?
C18A C17 H17D 108.3 . . ?
C18A C17 C16A 115.9(6) . . ?
H20A C20 H20B 108.5 . . ?
H20C C20 H20D 108.7 . . ?
C19B C20 H20C 110.6 . . ?
C19B C20 H20D 110.6 . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
C19 C20 H20A 110.3 . . ?
C19 C20 H20B 110.3 . . ?
C19 C20 C21 107.2(6) . . ?
C21A C20 H20C 110.6 . . ?
C21A C20 H20D 110.6 . . ?
C21A C20 C19B 105.7(7) . . ?
N2 C22 H22 117.0 . . ?
N2 C22 C23 126.0(3) . . ?
C23 C22 H22 117.0 . . ?
C22 C23 C24 117.1(3) . . ?
C22 C23 C28 122.9(3) . . ?
C28 C23 C24 119.9(3) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.9(3) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 117.0(3) . . ?
C24 C25 C29 123.1(3) . . ?
C26 C25 C29 119.9(3) . . ?
C25 C26 H26 117.5 . . ?
C27 C26 C25 124.9(4) . . ?
C27 C26 H26 117.5 . . ?
C26 C27 C28 117.3(3) . . ?
C26 C27 C33 121.4(3) . . ?
C28 C27 C33 121.2(3) . . ?
O1 C28 C23 121.8(3) . . ?
O1 C28 C27 119.2(3) . . ?
C23 C28 C27 118.9(3) . . ?
C30 C29 C25 112.1(4) . . ?
C31 C29 C25 109.2(3) . . ?
C31 C29 C30 107.2(5) . . ?
C31 C29 C32 109.8(5) . . ?
C32 C29 C25 110.6(3) . . ?
C32 C29 C30 107.9(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 C34 112.0(3) . . ?
C27 C33 C35 110.4(3) . . ?
C27 C33 C36 109.6(3) . . ?
C35 C33 C34 107.4(4) . . ?
C36 C33 C34 107.3(4) . . ?
C36 C33 C35 110.0(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 H37A 109.3 . . ?
N3 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C39 C37 N3 111.5(3) . . ?
C39 C37 H37A 109.3 . . ?
C39 C37 H37B 109.3 . . ?
O3 C38 Co1 124.4(3) . . ?
O3 C38 N3 123.1(4) . . ?
N3 C38 Co1 112.4(3) . . ?
O4 C39 C37 118.2(4) . . ?
C40 C39 O4 109.8(4) . . ?
C40 C39 C37 131.9(5) . . ?
C39 C40 H40 125.9 . . ?
C39 C40 C41 108.1(6) . . ?
C41 C40 H40 125.9 . . ?
C40 C41 H41 126.8 . . ?
C42 C41 C40 106.4(6) . . ?
C42 C41 H41 126.8 . . ?
O4 C42 H42 124.7 . . ?
C41 C42 O4 110.5(6) . . ?
C41 C42 H42 124.7 . . ?
C17 C16 N1 116.4(7) . . ?
C21 C16 N1 112.5(6) . . ?
C21 C16 C17 125.3(7) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.3(9) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C20 C19B H19A 109.2 . . ?
C20 C19B H19B 109.2 . . ?
H19A C19B H19B 107.9 . . ?
C18A C19B C20 112.2(10) . . ?
C18A C19B H19A 109.2 . . ?
C18A C19B H19B 109.2 . . ?
N2 C21 C20 113.9(6) . . ?
C16 C21 N2 115.2(6) . . ?
C16 C21 C20 121.1(7) . . ?
N1 C16A C17 113.2(6) . . ?
C21A C16A N1 114.5(7) . . ?
C21A C16A C17 120.9(7) . . ?
C17 C18A H18C 109.1 . . ?
C17 C18A H18D 109.1 . . ?
C19B C18A C17 112.4(10) . . ?
C19B C18A H18C 109.1 . . ?
C19B C18A H18D 109.1 . . ?
H18C C18A H18D 107.8 . . ?
C20 C19 H19C 109.6 . . ?
C20 C19 H19D 109.6 . . ?
C18 C19 C20 110.5(9) . . ?
C18 C19 H19C 109.6 . . ?
C18 C19 H19D 109.6 . . ?
H19C C19 H19D 108.1 . . ?
N2 C21A C20 112.6(7) . . ?
C16A C21A N2 113.6(6) . . ?
C16A C21A C20 126.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C28 C23 1.8(5) . . . . ?
Co1 O1 C28 C27 -180.0(2) . . . . ?
Co1 O2 C1 C2 171.8(3) . . . . ?
Co1 O2 C1 C6 -8.5(5) . . . . ?
Co1 N1 C15 C6 -5.1(6) . . . . ?
Co1 N1 C16 C17 -166.3(7) . . . . ?
Co1 N1 C16 C21 -11.7(10) . . . . ?
Co1 N1 C16A C17 157.3(6) . . . . ?
Co1 N1 C16A C21A 13.3(11) . . . . ?
Co1 N2 C22 C23 -3.4(7) . . . . ?
Co1 N2 C21 C20 167.8(5) . . . . ?
Co1 N2 C21 C16 21.4(9) . . . . ?
Co1 N2 C21A C20 -156.6(6) . . . . ?
Co1 N2 C21A C16A -5.3(11) . . . . ?
O1 Co1 O2 C1 172.1(3) . . . . ?
O1 Co1 N1 C15 -85.0(6) . . . . ?
O1 Co1 N1 C16 106.2(8) . . . . ?
O1 Co1 N1 C16A 74.2(8) . . . . ?
O1 Co1 N2 C22 6.0(4) . . . . ?
O1 Co1 N2 C21 171.2(5) . . . . ?
O1 Co1 N2 C21A -156.6(6) . . . . ?
O2 Co1 O1 C28 -178.8(3) . . . . ?
O2 Co1 N1 C15 1.6(4) . . . . ?
O2 Co1 N1 C16 -167.2(6) . . . . ?
O2 Co1 N1 C16A 160.8(6) . . . . ?
O2 C1 C2 C3 177.4(3) . . . . ?
O2 C1 C2 C7 -4.3(5) . . . . ?
O2 C1 C6 C5 -178.0(3) . . . . ?
O2 C1 C6 C15 4.5(6) . . . . ?
O4 C39 C40 C41 -1.5(7) . . . . ?
N1 Co1 O1 C28 -91.2(6) . . . . ?
N1 Co1 O2 C1 5.2(3) . . . . ?
N1 Co1 N2 C22 172.9(4) . . . . ?
N1 Co1 N2 C21 -21.9(5) . . . . ?
N1 Co1 N2 C21A 10.3(6) . . . . ?
N1 C16 C21 N2 -6.2(11) . . . . ?
N1 C16 C21 C20 -150.0(9) . . . . ?
N1 C16A C21A N2 -5.0(12) . . . . ?
N1 C16A C21A C20 141.7(11) . . . . ?
N2 Co1 O1 C28 -5.3(3) . . . . ?
N2 Co1 N1 C15 -172.0(4) . . . . ?
N2 Co1 N1 C16 19.2(6) . . . . ?
N2 Co1 N1 C16A -12.8(6) . . . . ?
N2 C22 C23 C24 -179.7(4) . . . . ?
N2 C22 C23 C28 -2.2(7) . . . . ?
N3 C37 C39 O4 -72.6(5) . . . . ?
N3 C37 C39 C40 103.4(6) . . . . ?
C1 C2 C3 C4 2.9(6) . . . . ?
C1 C2 C7 C8 60.7(5) . . . . ?
C1 C2 C7 C9 -60.4(5) . . . . ?
C1 C2 C7 C10 -178.9(4) . . . . ?
C1 C6 C15 N1 2.5(7) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
C2 C1 C6 C15 -175.8(3) . . . . ?
C2 C3 C4 C5 -2.6(6) . . . . ?
C2 C3 C4 C11 172.2(4) . . . . ?
C3 C2 C7 C8 -121.1(4) . . . . ?
C3 C2 C7 C9 117.8(4) . . . . ?
C3 C2 C7 C10 -0.7(5) . . . . ?
C3 C4 C5 C6 1.8(5) . . . . ?
C3 C4 C11 C12 13.9(5) . . . . ?
C3 C4 C11 C13 -104.9(4) . . . . ?
C3 C4 C11 C14 136.1(4) . . . . ?
C4 C5 C6 C1 -1.6(6) . . . . ?
C4 C5 C6 C15 176.1(4) . . . . ?
C5 C4 C11 C12 -171.6(3) . . . . ?
C5 C4 C11 C13 69.6(5) . . . . ?
C5 C4 C11 C14 -49.4(5) . . . . ?
C5 C6 C15 N1 -175.2(4) . . . . ?
C6 C1 C2 C3 -2.3(5) . . . . ?
C6 C1 C2 C7 176.0(3) . . . . ?
C7 C2 C3 C4 -175.4(4) . . . . ?
C11 C4 C5 C6 -173.0(3) . . . . ?
C15 N1 C16 C17 24.3(12) . . . . ?
C15 N1 C16 C21 178.9(7) . . . . ?
C15 N1 C16A C17 -41.7(11) . . . . ?
C15 N1 C16A C21A 174.3(8) . . . . ?
C17 C16 C21 N2 145.7(11) . . . . ?
C17 C16 C21 C20 1.9(15) . . . . ?
C17 C18 C19 C20 -59.0(15) . . . . ?
C17 C16A C21A N2 -146.0(10) . . . . ?
C17 C16A C21A C20 0.8(16) . . . . ?
C20 C19B C18A C17 54.7(19) . . . . ?
C22 N2 C21 C20 -26.4(10) . . . . ?
C22 N2 C21 C16 -172.8(7) . . . . ?
C22 N2 C21A C20 39.5(11) . . . . ?
C22 N2 C21A C16A -169.3(8) . . . . ?
C22 C23 C24 C25 176.4(4) . . . . ?
C22 C23 C28 O1 3.1(6) . . . . ?
C22 C23 C28 C27 -175.2(4) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C23 C24 C25 C29 -177.6(3) . . . . ?
C24 C23 C28 O1 -179.5(3) . . . . ?
C24 C23 C28 C27 2.3(5) . . . . ?
C24 C25 C26 C27 -0.5(6) . . . . ?
C24 C25 C29 C30 -6.3(6) . . . . ?
C24 C25 C29 C31 112.3(5) . . . . ?
C24 C25 C29 C32 -126.8(5) . . . . ?
C25 C26 C27 C28 1.6(6) . . . . ?
C25 C26 C27 C33 -175.6(4) . . . . ?
C26 C25 C29 C30 175.7(4) . . . . ?
C26 C25 C29 C31 -65.6(6) . . . . ?
C26 C25 C29 C32 55.3(5) . . . . ?
C26 C27 C28 O1 179.3(3) . . . . ?
C26 C27 C28 C23 -2.4(5) . . . . ?
C26 C27 C33 C34 -1.7(6) . . . . ?
C26 C27 C33 C35 -121.3(4) . . . . ?
C26 C27 C33 C36 117.3(4) . . . . ?
C28 C23 C24 C25 -1.2(6) . . . . ?
C28 C27 C33 C34 -178.7(4) . . . . ?
C28 C27 C33 C35 61.6(5) . . . . ?
C28 C27 C33 C36 -59.7(5) . . . . ?
C29 C25 C26 C27 177.5(4) . . . . ?
C33 C27 C28 O1 -3.5(5) . . . . ?
C33 C27 C28 C23 174.8(3) . . . . ?
C37 N3 C38 Co1 171.9(3) . . . . ?
C37 N3 C38 O3 -6.3(7) . . . . ?
C37 C39 C40 C41 -177.7(5) . . . . ?
C38 Co1 O1 C28 86.7(3) . . . . ?
C38 Co1 O2 C1 -91.0(3) . . . . ?
C38 Co1 N1 C15 97.1(4) . . . . ?
C38 Co1 N1 C16 -71.7(6) . . . . ?
C38 Co1 N1 C16A -103.7(6) . . . . ?
C38 Co1 N2 C22 -91.4(4) . . . . ?
C38 Co1 N2 C21 73.8(5) . . . . ?
C38 Co1 N2 C21A 106.0(6) . . . . ?
C38 N3 C37 C39 -168.8(4) . . . . ?
C39 O4 C42 C41 -1.5(8) . . . . ?
C39 C40 C41 C42 0.5(8) . . . . ?
C40 C41 C42 O4 0.6(9) . . . . ?
C42 O4 C39 C37 178.6(4) . . . . ?
C42 O4 C39 C40 1.8(6) . . . . ?
C16 N1 C15 C6 162.7(7) . . . . ?
C16 C17 C18 C19 28.4(12) . . . . ?
C18 C17 C16 N1 151.1(11) . . . . ?
C18 C17 C16 C21 0.1(13) . . . . ?
C19B C20 C21A N2 176.3(6) . . . . ?
C19B C20 C21A C16A 29.3(15) . . . . ?
C21 N2 C22 C23 -166.9(6) . . . . ?
C21 C20 C19 C18 58.7(14) . . . . ?
C16A N1 C15 C6 -163.2(7) . . . . ?
C16A C17 C18A C19B -22.4(14) . . . . ?
C18A C17 C16A N1 -147.0(10) . . . . ?
C18A C17 C16A C21A -5.5(13) . . . . ?
C19 C20 C21 N2 -175.1(6) . . . . ?
C19 C20 C21 C16 -30.9(11) . . . . ?
C21A N2 C22 C23 158.2(7) . . . . ?
C21A C20 C19B C18A -56.1(18) . . . . ?

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

data_mx4052
_database_code_depnum_ccdc_archive 'CCDC 1510372'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_audit_creation_date             2015-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H56 Co N3 O3'
_chemical_formula_sum            'C40 H56 Co N3 O3'
_chemical_formula_weight         685.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.784(3)
_cell_length_b                   12.609(4)
_cell_length_c                   14.442(2)
_cell_angle_alpha                98.614(5)
_cell_angle_beta                 96.546(3)
_cell_angle_gamma                105.985(5)
_cell_volume                     1841.6(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6988
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4614
_cell_measurement_theta_min      1.9912
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23756
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 40.0822
	          2theta: -20.2654
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 40.0822
	          2theta: -20.2654
scan:
	Number of images: 344
	           Slice: -110.0000 - 62.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 40.0822
	          2theta: -20.2654
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             8389
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0274
_diffrn_orient_matrix_UB_12      -0.0912
_diffrn_orient_matrix_UB_13      0.0221
_diffrn_orient_matrix_UB_21      -0.0058
_diffrn_orient_matrix_UB_22      -0.0456
_diffrn_orient_matrix_UB_23      -0.0703
_diffrn_orient_matrix_UB_31      0.0671
_diffrn_orient_matrix_UB_32      0.0021
_diffrn_orient_matrix_UB_33      -0.0230
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8130
_reflns_number_total             8385
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+4.8701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1744
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H17C)=Sof(H17D)=Sof(H20C)=Sof(H20D)=Sof(C19A)=Sof(H19A)=Sof(H19B)=
 Sof(C16A)=Sof(H16A)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C21A)=Sof(H21A)=1-FVAR(1)
 Sof(H17A)=Sof(H17B)=Sof(H20A)=Sof(H20B)=Sof(C16)=Sof(H16)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(C21)=Sof(H21)=Sof(C19)=Sof(H19C)=Sof(H19D)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C16(H16), C21(H21), C16A(H16A), C21A(H21A)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C17(H17C,H17D), C20(H20A,H20B), C20(H20C,H20D), C38(H38A,
 H38B), C18(H18A,H18B), C19A(H19A,H19B), C18A(H18C,H18D), C19(H19C,H19D)
3.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C5(H5), C7(H7), C22(H22), C24(H24), C26(H26)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
3.e :
 C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.27710(5) 0.43063(4) 0.37247(3) 0.02457(13) Uani 1 1 d . . . . .
O1 O 0.3418(2) 0.34829(19) 0.28141(16) 0.0278(5) Uani 1 1 d . . . . .
O2 O 0.2557(2) 0.51547(19) 0.28007(16) 0.0277(5) Uani 1 1 d . . . . .
O3 O 0.0411(4) 0.2735(4) 0.3968(3) 0.0906(15) Uani 1 1 d . . . . .
N1 N 0.3374(3) 0.3689(3) 0.4719(2) 0.0322(7) Uani 1 1 d . . . . .
N2 N 0.2306(3) 0.5246(3) 0.4661(2) 0.0307(6) Uani 1 1 d . . . . .
N3 N 0.0402(4) 0.3198(3) 0.2562(2) 0.0462(9) Uani 1 1 d . . . . .
H3 H 0.0830 0.3610 0.2212 0.055 Uiso 1 1 calc R . . . .
C1 C 0.3985(3) 0.2693(3) 0.2910(2) 0.0241(6) Uani 1 1 d . . . . .
C2 C 0.4264(3) 0.2062(3) 0.2097(2) 0.0270(7) Uani 1 1 d . . . . .
C3 C 0.4912(3) 0.1270(3) 0.2241(3) 0.0295(7) Uani 1 1 d . . . . .
H3A H 0.5112 0.0876 0.1709 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5286(3) 0.1022(3) 0.3126(3) 0.0281(7) Uani 1 1 d . . . . .
C5 C 0.5003(3) 0.1636(3) 0.3903(2) 0.0276(7) Uani 1 1 d . . . . .
H5 H 0.5246 0.1506 0.4504 0.033 Uiso 1 1 calc R . . . .
C6 C 0.4357(3) 0.2454(3) 0.3814(2) 0.0252(6) Uani 1 1 d . . . . .
C7 C 0.4030(4) 0.2975(3) 0.4662(2) 0.0298(7) Uani 1 1 d . . . . .
H7 H 0.4317 0.2780 0.5227 0.036 Uiso 1 1 calc R . . . .
C8 C 0.3795(4) 0.2189(3) 0.1083(2) 0.0315(7) Uani 1 1 d . . . . .
C9 C 0.4172(5) 0.1404(4) 0.0323(3) 0.0475(11) Uani 1 1 d . . . . .
H9A H 0.5105 0.1561 0.0415 0.071 Uiso 1 1 calc GR . . . .
H9B H 0.3872 0.1522 -0.0295 0.071 Uiso 1 1 calc GR . . . .
H9C H 0.3774 0.0638 0.0371 0.071 Uiso 1 1 calc GR . . . .
C10 C 0.2298(4) 0.1895(4) 0.0924(3) 0.0399(9) Uani 1 1 d . . . . .
H10A H 0.1928 0.1138 0.1007 0.060 Uiso 1 1 calc GR . . . .
H10B H 0.1992 0.1963 0.0291 0.060 Uiso 1 1 calc GR . . . .
H10C H 0.2039 0.2400 0.1373 0.060 Uiso 1 1 calc GR . . . .
C11 C 0.4374(4) 0.3394(3) 0.0933(3) 0.0388(9) Uani 1 1 d . . . . .
H11A H 0.4140 0.3906 0.1392 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.4037 0.3455 0.0305 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.5309 0.3574 0.1007 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.5874(4) 0.0057(3) 0.3238(3) 0.0329(8) Uani 1 1 d . . . . .
C13 C 0.6284(4) -0.0404(4) 0.2321(3) 0.0441(10) Uani 1 1 d . . . . .
H13A H 0.5531 -0.0703 0.1832 0.066 Uiso 1 1 calc GR . . . .
H13B H 0.6665 -0.0989 0.2425 0.066 Uiso 1 1 calc GR . . . .
H13C H 0.6913 0.0190 0.2130 0.066 Uiso 1 1 calc GR . . . .
C14 C 0.4824(4) -0.0899(3) 0.3494(3) 0.0412(9) Uani 1 1 d . . . . .
H14A H 0.4603 -0.0647 0.4096 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.5153 -0.1528 0.3531 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.4059 -0.1121 0.3015 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.7069(4) 0.0454(4) 0.4031(3) 0.0504(11) Uani 1 1 d . . . . .
H15A H 0.7745 0.1025 0.3855 0.076 Uiso 1 1 calc GR . . . .
H15B H 0.7385 -0.0170 0.4123 0.076 Uiso 1 1 calc GR . . . .
H15C H 0.6824 0.0755 0.4609 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.3365(4) 0.3705(3) 0.6494(2) 0.0322(8) Uani 1 1 d . . . . .
H17A H 0.4288 0.4118 0.6621 0.039 Uiso 0.494(13) 1 calc R . P A 1
H17B H 0.3277 0.2910 0.6440 0.039 Uiso 0.494(13) 1 calc R . P A 1
H17C H 0.2642 0.3016 0.6343 0.039 Uiso 0.506(13) 1 calc R . P A 2
H17D H 0.4172 0.3508 0.6593 0.039 Uiso 0.506(13) 1 calc R . P A 2
C20 C 0.2040(4) 0.5484(3) 0.6414(3) 0.0343(8) Uani 1 1 d . . . . .
H20A H 0.2465 0.6254 0.6366 0.041 Uiso 0.494(13) 1 calc R . P A 1
H20B H 0.1118 0.5404 0.6408 0.041 Uiso 0.494(13) 1 calc R . P A 1
H20C H 0.1144 0.5360 0.6120 0.041 Uiso 0.506(13) 1 calc R . P A 2
H20D H 0.2413 0.6280 0.6671 0.041 Uiso 0.506(13) 1 calc R . P A 2
C22 C 0.1867(4) 0.6085(3) 0.4542(3) 0.0336(8) Uani 1 1 d . . . . .
H22 H 0.1639 0.6461 0.5069 0.040 Uiso 1 1 calc R . . . .
C23 C 0.1703(3) 0.6482(3) 0.3681(2) 0.0273(7) Uani 1 1 d . . . . .
C24 C 0.1174(3) 0.7396(3) 0.3680(3) 0.0294(7) Uani 1 1 d . . . . .
H24 H 0.0915 0.7683 0.4233 0.035 Uiso 1 1 calc R . . . .
C25 C 0.1031(3) 0.7869(3) 0.2902(3) 0.0303(7) Uani 1 1 d . . . . .
C26 C 0.1450(3) 0.7412(3) 0.2088(3) 0.0311(7) Uani 1 1 d . . . . .
H26 H 0.1370 0.7733 0.1554 0.037 Uiso 1 1 calc R . . . .
C27 C 0.1974(3) 0.6520(3) 0.2022(2) 0.0268(7) Uani 1 1 d . . . . .
C28 C 0.2095(3) 0.6024(3) 0.2845(2) 0.0254(6) Uani 1 1 d . . . . .
C29 C 0.0497(4) 0.8876(3) 0.2873(3) 0.0369(9) Uani 1 1 d . . . . .
C30 C -0.0633(5) 0.8601(5) 0.2058(4) 0.0585(13) Uani 1 1 d . . . . .
H30A H -0.0332 0.8441 0.1468 0.088 Uiso 1 1 calc GR . . . .
H30B H -0.0970 0.9231 0.2062 0.088 Uiso 1 1 calc GR . . . .
H30C H -0.1312 0.7957 0.2131 0.088 Uiso 1 1 calc GR . . . .
C31 C 0.1580(5) 0.9879(4) 0.2723(5) 0.0738(19) Uani 1 1 d . . . . .
H31A H 0.2284 1.0089 0.3249 0.111 Uiso 1 1 calc GR . . . .
H31B H 0.1238 1.0500 0.2678 0.111 Uiso 1 1 calc GR . . . .
H31C H 0.1896 0.9678 0.2147 0.111 Uiso 1 1 calc GR . . . .
C32 C 0.0022(5) 0.9211(4) 0.3799(4) 0.0549(12) Uani 1 1 d . . . . .
H32A H -0.0684 0.8599 0.3891 0.082 Uiso 1 1 calc GR . . . .
H32B H -0.0278 0.9857 0.3768 0.082 Uiso 1 1 calc GR . . . .
H32C H 0.0727 0.9389 0.4321 0.082 Uiso 1 1 calc GR . . . .
C33 C 0.2472(4) 0.6116(3) 0.1125(3) 0.0313(7) Uani 1 1 d . . . . .
C34 C 0.2267(5) 0.6776(4) 0.0335(3) 0.0460(10) Uani 1 1 d . . . . .
H34A H 0.1350 0.6668 0.0157 0.069 Uiso 1 1 calc GR . . . .
H34B H 0.2614 0.6509 -0.0206 0.069 Uiso 1 1 calc GR . . . .
H34C H 0.2710 0.7560 0.0563 0.069 Uiso 1 1 calc GR . . . .
C35 C 0.1726(4) 0.4860(3) 0.0716(3) 0.0381(8) Uani 1 1 d . . . . .
H35A H 0.1985 0.4401 0.1129 0.057 Uiso 1 1 calc GR . . . .
H35B H 0.1930 0.4655 0.0097 0.057 Uiso 1 1 calc GR . . . .
H35C H 0.0802 0.4748 0.0670 0.057 Uiso 1 1 calc GR . . . .
C36 C 0.3944(4) 0.6269(3) 0.1352(3) 0.0362(8) Uani 1 1 d . . . . .
H36A H 0.4408 0.7055 0.1537 0.054 Uiso 1 1 calc GR . . . .
H36B H 0.4235 0.5957 0.0800 0.054 Uiso 1 1 calc GR . . . .
H36C H 0.4108 0.5891 0.1862 0.054 Uiso 1 1 calc GR . . . .
C37 C 0.0991(4) 0.3278(4) 0.3452(3) 0.0422(9) Uani 1 1 d . . . . .
C38 C -0.0920(5) 0.2460(5) 0.2138(4) 0.0655(14) Uani 1 1 d . . . . .
H38A H -0.1293 0.2059 0.2613 0.079 Uiso 1 1 calc R . . . .
H38B H -0.1462 0.2924 0.1973 0.079 Uiso 1 1 calc R . . . .
C39 C -0.0969(4) 0.1694(4) 0.1349(3) 0.0403(9) Uani 1 1 d . . . . .
C40 C -0.1027(6) 0.1033(5) 0.0658(5) 0.0811(19) Uani 1 1 d . . . . .
H40 H -0.1073 0.0514 0.0116 0.097 Uiso 1 1 calc R . . . .
C16 C 0.2715(10) 0.3924(8) 0.5571(5) 0.0232(17) Uani 0.494(13) 1 d . . P A 1
H16 H 0.1935 0.3268 0.5420 0.028 Uiso 0.494(13) 1 calc R . P A 1
C18 C 0.2677(12) 0.4095(9) 0.7311(8) 0.030(2) Uani 0.494(13) 1 d . . P A 1
H18A H 0.1799 0.3586 0.7231 0.036 Uiso 0.494(13) 1 calc R . P A 1
H18B H 0.3147 0.4046 0.7910 0.036 Uiso 0.494(13) 1 calc R . P A 1
C19A C 0.2035(11) 0.4828(10) 0.7239(6) 0.034(2) Uani 0.506(13) 1 d . . P A 2
H19A H 0.2000 0.5309 0.7820 0.041 Uiso 0.506(13) 1 calc R . P A 2
H19B H 0.1257 0.4184 0.7108 0.041 Uiso 0.506(13) 1 calc R . P A 2
C21 C 0.2176(11) 0.4707(8) 0.5526(5) 0.0255(18) Uani 0.494(13) 1 d . . P A 1
H21 H 0.1262 0.4241 0.5347 0.031 Uiso 0.494(13) 1 calc R . P A 1
C16A C 0.3367(11) 0.4341(8) 0.5677(5) 0.0254(19) Uani 0.506(13) 1 d . . P A 2
H16A H 0.4283 0.4806 0.5816 0.030 Uiso 0.506(13) 1 calc R . P A 2
C18A C 0.3233(13) 0.4430(11) 0.7378(8) 0.037(2) Uani 0.506(13) 1 d . . P A 2
H18C H 0.4007 0.5077 0.7562 0.045 Uiso 0.506(13) 1 calc R . P A 2
H18D H 0.3178 0.4008 0.7889 0.045 Uiso 0.506(13) 1 calc R . P A 2
C19 C 0.2597(15) 0.5285(9) 0.7361(7) 0.040(2) Uani 0.494(13) 1 d . . P A 1
H19C H 0.2053 0.5432 0.7825 0.048 Uiso 0.494(13) 1 calc R . P A 1
H19D H 0.3465 0.5809 0.7573 0.048 Uiso 0.494(13) 1 calc R . P A 1
C21A C 0.2799(12) 0.5151(8) 0.5660(5) 0.0273(18) Uani 0.506(13) 1 d . . P A 2
H21A H 0.3578 0.5808 0.5813 0.033 Uiso 0.506(13) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.869(2) . ?
Co1 O2 1.863(2) . ?
Co1 N1 1.869(3) . ?
Co1 N2 1.867(3) . ?
Co1 C37 1.956(4) . ?
O1 C1 1.320(4) . ?
O2 C28 1.319(4) . ?
O3 C37 1.199(5) . ?
N1 C7 1.288(4) . ?
N1 C16 1.521(7) . ?
N1 C16A 1.501(8) . ?
N2 C22 1.298(4) . ?
N2 C21 1.512(8) . ?
N2 C21A 1.514(8) . ?
N3 H3 0.8600 . ?
N3 C37 1.343(5) . ?
N3 C38 1.474(6) . ?
C1 C2 1.428(4) . ?
C1 C6 1.422(5) . ?
C2 C3 1.394(5) . ?
C2 C8 1.539(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.403(5) . ?
C4 C5 1.379(5) . ?
C4 C12 1.539(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(5) . ?
C6 C7 1.429(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.532(5) . ?
C8 C10 1.535(5) . ?
C8 C11 1.534(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.527(5) . ?
C12 C14 1.533(5) . ?
C12 C15 1.536(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17 C16 1.532(8) . ?
C17 C18 1.553(11) . ?
C17 C16A 1.523(8) . ?
C17 C18A 1.500(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C19A 1.548(10) . ?
C20 C21 1.539(8) . ?
C20 C19 1.514(11) . ?
C20 C21A 1.511(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.418(5) . ?
C23 C24 1.420(5) . ?
C23 C28 1.419(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.362(5) . ?
C25 C26 1.406(5) . ?
C25 C29 1.534(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(5) . ?
C27 C28 1.433(5) . ?
C27 C33 1.529(5) . ?
C29 C30 1.520(6) . ?
C29 C31 1.529(6) . ?
C29 C32 1.529(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.540(5) . ?
C33 C35 1.553(5) . ?
C33 C36 1.535(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.364(7) . ?
C39 C40 1.185(7) . ?
C40 H40 0.9300 . ?
C16 H16 0.9800 . ?
C16 C21 1.282(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.518(15) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A C18A 1.514(16) . ?
C21 H21 0.9800 . ?
C16A H16A 0.9800 . ?
C16A C21A 1.330(10) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C21A H21A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 C37 95.46(15) . . ?
O2 Co1 O1 85.28(10) . . ?
O2 Co1 N1 166.74(13) . . ?
O2 Co1 N2 93.60(12) . . ?
O2 Co1 C37 96.83(15) . . ?
N1 Co1 O1 93.91(12) . . ?
N1 Co1 C37 96.42(17) . . ?
N2 Co1 O1 173.69(13) . . ?
N2 Co1 N1 85.75(13) . . ?
N2 Co1 C37 90.84(16) . . ?
C1 O1 Co1 128.9(2) . . ?
C28 O2 Co1 129.2(2) . . ?
C7 N1 Co1 126.5(2) . . ?
C7 N1 C16 122.1(4) . . ?
C7 N1 C16A 118.9(4) . . ?
C16 N1 Co1 110.0(3) . . ?
C16A N1 Co1 112.6(3) . . ?
C22 N2 Co1 126.4(2) . . ?
C22 N2 C21 122.9(4) . . ?
C22 N2 C21A 118.6(4) . . ?
C21 N2 Co1 108.9(3) . . ?
C21A N2 Co1 113.4(3) . . ?
C37 N3 H3 117.4 . . ?
C37 N3 C38 125.2(4) . . ?
C38 N3 H3 117.4 . . ?
O1 C1 C2 120.2(3) . . ?
O1 C1 C6 121.9(3) . . ?
C6 C1 C2 117.9(3) . . ?
C1 C2 C8 121.7(3) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C8 120.3(3) . . ?
C2 C3 H3A 117.5 . . ?
C2 C3 C4 125.0(3) . . ?
C4 C3 H3A 117.5 . . ?
C3 C4 C12 122.9(3) . . ?
C5 C4 C3 116.2(3) . . ?
C5 C4 C12 120.7(3) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.1(3) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 122.1(3) . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 C7 116.9(3) . . ?
N1 C7 C6 126.1(3) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
C9 C8 C2 112.5(3) . . ?
C9 C8 C10 107.9(3) . . ?
C9 C8 C11 107.4(3) . . ?
C10 C8 C2 108.7(3) . . ?
C11 C8 C2 111.3(3) . . ?
C11 C8 C10 109.0(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C4 112.1(3) . . ?
C13 C12 C14 107.9(3) . . ?
C13 C12 C15 108.8(3) . . ?
C14 C12 C4 108.0(3) . . ?
C14 C12 C15 109.4(4) . . ?
C15 C12 C4 110.5(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H17A C17 H17B 108.4 . . ?
H17C C17 H17D 108.3 . . ?
C16 C17 H17A 110.1 . . ?
C16 C17 H17B 110.1 . . ?
C16 C17 C18 108.0(6) . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
C16A C17 H17C 109.8 . . ?
C16A C17 H17D 109.8 . . ?
C18A C17 H17C 109.8 . . ?
C18A C17 H17D 109.8 . . ?
C18A C17 C16A 109.2(6) . . ?
H20A C20 H20B 107.4 . . ?
H20C C20 H20D 107.7 . . ?
C19A C20 H20C 108.8 . . ?
C19A C20 H20D 108.8 . . ?
C21 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C19 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
C19 C20 C21 116.2(5) . . ?
C21A C20 H20C 108.8 . . ?
C21A C20 H20D 108.8 . . ?
C21A C20 C19A 113.7(5) . . ?
N2 C22 H22 117.0 . . ?
N2 C22 C23 126.1(3) . . ?
C23 C22 H22 117.0 . . ?
C22 C23 C24 118.1(3) . . ?
C22 C23 C28 122.1(3) . . ?
C28 C23 C24 119.8(3) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.5(3) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 116.5(3) . . ?
C24 C25 C29 124.5(3) . . ?
C26 C25 C29 119.0(3) . . ?
C25 C26 H26 117.5 . . ?
C27 C26 C25 125.0(3) . . ?
C27 C26 H26 117.5 . . ?
C26 C27 C28 117.5(3) . . ?
C26 C27 C33 121.6(3) . . ?
C28 C27 C33 120.8(3) . . ?
O2 C28 C23 122.1(3) . . ?
O2 C28 C27 119.2(3) . . ?
C23 C28 C27 118.6(3) . . ?
C30 C29 C25 110.6(4) . . ?
C30 C29 C31 108.3(4) . . ?
C30 C29 C32 108.6(4) . . ?
C31 C29 C25 109.3(3) . . ?
C31 C29 C32 108.5(4) . . ?
C32 C29 C25 111.4(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 C34 112.2(3) . . ?
C27 C33 C35 110.4(3) . . ?
C27 C33 C36 109.9(3) . . ?
C34 C33 C35 106.9(3) . . ?
C36 C33 C34 107.5(3) . . ?
C36 C33 C35 109.9(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 Co1 128.1(4) . . ?
O3 C37 N3 119.2(4) . . ?
N3 C37 Co1 112.6(3) . . ?
N3 C38 H38A 108.6 . . ?
N3 C38 H38B 108.6 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 N3 114.8(4) . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C40 C39 C38 179.0(6) . . ?
C39 C40 H40 180.0 . . ?
N1 C16 C17 114.1(6) . . ?
N1 C16 H16 99.8 . . ?
C17 C16 H16 99.8 . . ?
C21 C16 N1 113.1(6) . . ?
C21 C16 C17 124.3(6) . . ?
C21 C16 H16 99.8 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.8(8) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C20 C19A H19A 109.2 . . ?
C20 C19A H19B 109.2 . . ?
H19A C19A H19B 107.9 . . ?
C18A C19A C20 112.0(8) . . ?
C18A C19A H19A 109.2 . . ?
C18A C19A H19B 109.2 . . ?
N2 C21 C20 114.2(6) . . ?
N2 C21 H21 98.8 . . ?
C20 C21 H21 98.8 . . ?
C16 C21 N2 116.0(6) . . ?
C16 C21 C20 122.9(6) . . ?
C16 C21 H21 98.8 . . ?
N1 C16A C17 115.8(6) . . ?
N1 C16A H16A 98.9 . . ?
C17 C16A H16A 98.9 . . ?
C21A C16A N1 114.9(6) . . ?
C21A C16A C17 122.3(6) . . ?
C21A C16A H16A 98.9 . . ?
C17 C18A C19A 111.9(9) . . ?
C17 C18A H18C 109.2 . . ?
C17 C18A H18D 109.2 . . ?
C19A C18A H18C 109.2 . . ?
C19A C18A H18D 109.2 . . ?
H18C C18A H18D 107.9 . . ?
C20 C19 C18 112.6(8) . . ?
C20 C19 H19C 109.1 . . ?
C20 C19 H19D 109.1 . . ?
C18 C19 H19C 109.1 . . ?
C18 C19 H19D 109.1 . . ?
H19C C19 H19D 107.8 . . ?
N2 C21A H21A 99.5 . . ?
C20 C21A N2 115.8(6) . . ?
C20 C21A H21A 99.5 . . ?
C16A C21A N2 112.5(6) . . ?
C16A C21A C20 123.6(6) . . ?
C16A C21A H21A 99.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O2 0.86 2.26 2.831(4) 123.4 .

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
Co1 O1 C1 C2 172.1(2) . . . . ?
Co1 O1 C1 C6 -9.1(5) . . . . ?
Co1 O2 C28 C23 1.9(5) . . . . ?
Co1 O2 C28 C27 -177.6(2) . . . . ?
Co1 N1 C7 C6 -4.3(6) . . . . ?
Co1 N1 C16 C17 -166.3(5) . . . . ?
Co1 N1 C16 C21 -16.8(9) . . . . ?
Co1 N1 C16A C17 159.0(5) . . . . ?
Co1 N1 C16A C21A 7.6(10) . . . . ?
Co1 N2 C22 C23 -2.7(6) . . . . ?
Co1 N2 C21 C20 169.5(6) . . . . ?
Co1 N2 C21 C16 17.7(10) . . . . ?
Co1 N2 C21A C20 -155.7(5) . . . . ?
Co1 N2 C21A C16A -5.7(9) . . . . ?
O1 Co1 O2 C28 179.9(3) . . . . ?
O1 Co1 N1 C7 1.7(4) . . . . ?
O1 Co1 N1 C16 -164.7(5) . . . . ?
O1 Co1 N1 C16A 165.1(6) . . . . ?
O1 C1 C2 C3 177.4(3) . . . . ?
O1 C1 C2 C8 -6.5(5) . . . . ?
O1 C1 C6 C5 -177.7(3) . . . . ?
O1 C1 C6 C7 6.2(5) . . . . ?
O2 Co1 O1 C1 171.7(3) . . . . ?
O2 Co1 N1 C7 -84.3(6) . . . . ?
O2 Co1 N1 C16 109.3(7) . . . . ?
O2 Co1 N1 C16A 79.1(8) . . . . ?
O2 Co1 N2 C22 6.6(4) . . . . ?
O2 Co1 N2 C21 171.7(5) . . . . ?
O2 Co1 N2 C21A -158.7(5) . . . . ?
N1 Co1 O1 C1 5.0(3) . . . . ?
N1 Co1 O2 C28 -93.0(6) . . . . ?
N1 Co1 N2 C22 173.3(4) . . . . ?
N1 Co1 N2 C21 -21.6(5) . . . . ?
N1 Co1 N2 C21A 8.0(6) . . . . ?
N1 C16 C21 N2 -0.7(11) . . . . ?
N1 C16 C21 C20 -149.8(9) . . . . ?
N1 C16A C21A N2 -1.2(11) . . . . ?
N1 C16A C21A C20 146.1(10) . . . . ?
N2 Co1 O2 C28 -6.3(3) . . . . ?
N2 Co1 N1 C7 -172.0(4) . . . . ?
N2 Co1 N1 C16 21.6(5) . . . . ?
N2 Co1 N1 C16A -8.6(6) . . . . ?
N2 C22 C23 C24 178.3(4) . . . . ?
N2 C22 C23 C28 -4.2(6) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C1 C2 C8 C9 -178.2(3) . . . . ?
C1 C2 C8 C10 -58.9(4) . . . . ?
C1 C2 C8 C11 61.1(4) . . . . ?
C1 C6 C7 N1 0.6(6) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
C2 C1 C6 C7 -175.0(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C2 C3 C4 C12 173.6(3) . . . . ?
C3 C2 C8 C9 -2.2(5) . . . . ?
C3 C2 C8 C10 117.2(4) . . . . ?
C3 C2 C8 C11 -122.8(4) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C3 C4 C12 C13 13.1(5) . . . . ?
C3 C4 C12 C14 -105.7(4) . . . . ?
C3 C4 C12 C15 134.6(4) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C4 C5 C6 C7 175.4(3) . . . . ?
C5 C4 C12 C13 -172.2(3) . . . . ?
C5 C4 C12 C14 69.1(4) . . . . ?
C5 C4 C12 C15 -50.6(5) . . . . ?
C5 C6 C7 N1 -175.7(4) . . . . ?
C6 C1 C2 C3 -1.5(5) . . . . ?
C6 C1 C2 C8 174.7(3) . . . . ?
C7 N1 C16 C17 26.6(9) . . . . ?
C7 N1 C16 C21 176.1(7) . . . . ?
C7 N1 C16A C17 -36.2(10) . . . . ?
C7 N1 C16A C21A 172.4(7) . . . . ?
C8 C2 C3 C4 -174.6(3) . . . . ?
C12 C4 C5 C6 -174.1(3) . . . . ?
C17 C16 C21 N2 145.2(9) . . . . ?
C17 C16 C21 C20 -3.9(13) . . . . ?
C17 C18 C19 C20 50.8(16) . . . . ?
C17 C16A C21A N2 -150.5(9) . . . . ?
C17 C16A C21A C20 -3.2(14) . . . . ?
C20 C19A C18A C17 -57.4(14) . . . . ?
C22 N2 C21 C20 -24.7(11) . . . . ?
C22 N2 C21 C16 -176.5(7) . . . . ?
C22 N2 C21A C20 37.8(10) . . . . ?
C22 N2 C21A C16A -172.2(7) . . . . ?
C22 C23 C24 C25 177.1(3) . . . . ?
C22 C23 C28 O2 4.5(5) . . . . ?
C22 C23 C28 C27 -176.0(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C23 C24 C25 C29 -178.4(3) . . . . ?
C24 C23 C28 O2 -178.0(3) . . . . ?
C24 C23 C28 C27 1.5(5) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C24 C25 C29 C30 -126.4(4) . . . . ?
C24 C25 C29 C31 114.4(5) . . . . ?
C24 C25 C29 C32 -5.5(5) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C25 C26 C27 C33 -176.7(3) . . . . ?
C26 C25 C29 C30 55.9(5) . . . . ?
C26 C25 C29 C31 -63.3(5) . . . . ?
C26 C25 C29 C32 176.8(4) . . . . ?
C26 C27 C28 O2 178.2(3) . . . . ?
C26 C27 C28 C23 -1.3(5) . . . . ?
C26 C27 C33 C34 -2.2(5) . . . . ?
C26 C27 C33 C35 -121.3(4) . . . . ?
C26 C27 C33 C36 117.3(4) . . . . ?
C28 C23 C24 C25 -0.5(5) . . . . ?
C28 C27 C33 C34 -179.0(3) . . . . ?
C28 C27 C33 C35 61.9(4) . . . . ?
C28 C27 C33 C36 -59.4(4) . . . . ?
C29 C25 C26 C27 178.7(3) . . . . ?
C33 C27 C28 O2 -4.9(5) . . . . ?
C33 C27 C28 C23 175.6(3) . . . . ?
C37 Co1 O1 C1 -91.9(3) . . . . ?
C37 Co1 O2 C28 85.0(3) . . . . ?
C37 Co1 N1 C7 97.7(4) . . . . ?
C37 Co1 N1 C16 -68.8(5) . . . . ?
C37 Co1 N1 C16A -98.9(6) . . . . ?
C37 Co1 N2 C22 -90.3(4) . . . . ?
C37 Co1 N2 C21 74.8(5) . . . . ?
C37 Co1 N2 C21A 104.4(6) . . . . ?
C37 N3 C38 C39 -120.5(5) . . . . ?
C38 N3 C37 Co1 177.6(4) . . . . ?
C38 N3 C37 O3 -1.7(8) . . . . ?
C16 N1 C7 C6 160.6(6) . . . . ?
C16 N1 C16A C17 68.4(11) . . . . ?
C16 N1 C16A C21A -83.0(11) . . . . ?
C16 C17 C18 C19 -51.6(14) . . . . ?
C16 C17 C16A N1 -68.7(10) . . . . ?
C16 C17 C16A C21A 80.4(12) . . . . ?
C16 C17 C18A C19A 25.9(15) . . . . ?
C18 C17 C16 N1 174.3(6) . . . . ?
C18 C17 C16 C21 28.7(11) . . . . ?
C18 C17 C16A N1 -150.4(6) . . . . ?
C18 C17 C16A C21A -1.3(13) . . . . ?
C18 C17 C18A C19A -52.7(17) . . . . ?
C19A C20 C21 N2 -175.4(8) . . . . ?
C19A C20 C21 C16 -25.8(11) . . . . ?
C19A C20 C19 C18 50.5(12) . . . . ?
C19A C20 C21A N2 149.0(9) . . . . ?
C19A C20 C21A C16A 2.7(12) . . . . ?
C21 N2 C22 C23 -165.9(6) . . . . ?
C21 N2 C21A C20 -69.3(11) . . . . ?
C21 N2 C21A C16A 80.7(11) . . . . ?
C21 C20 C19A C18A 55.7(10) . . . . ?
C21 C20 C19 C18 -24.0(12) . . . . ?
C21 C20 C21A N2 67.9(11) . . . . ?
C21 C20 C21A C16A -78.4(12) . . . . ?
C16A N1 C7 C6 -166.8(6) . . . . ?
C16A N1 C16 C17 -65.7(10) . . . . ?
C16A N1 C16 C21 83.8(10) . . . . ?
C16A C17 C16 N1 65.2(9) . . . . ?
C16A C17 C16 C21 -80.4(11) . . . . ?
C16A C17 C18 C19 -22.5(16) . . . . ?
C16A C17 C18A C19A 55.5(14) . . . . ?
C18A C17 C16 N1 150.2(6) . . . . ?
C18A C17 C16 C21 4.7(13) . . . . ?
C18A C17 C18 C19 58.6(18) . . . . ?
C18A C17 C16A N1 -174.9(6) . . . . ?
C18A C17 C16A C21A -25.8(12) . . . . ?
C19 C20 C19A C18A -59.7(14) . . . . ?
C19 C20 C21 N2 -149.0(9) . . . . ?
C19 C20 C21 C16 0.6(12) . . . . ?
C19 C20 C21A N2 176.9(9) . . . . ?
C19 C20 C21A C16A 30.6(11) . . . . ?
C21A N2 C22 C23 161.9(6) . . . . ?
C21A N2 C21 C20 65.1(10) . . . . ?
C21A N2 C21 C16 -86.7(12) . . . . ?
C21A C20 C19A C18A 27.0(11) . . . . ?
C21A C20 C21 N2 -66.3(10) . . . . ?
C21A C20 C21 C16 83.3(12) . . . . ?
C21A C20 C19 C18 -53.4(11) . . . . ?

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

data_mx3858
_database_code_depnum_ccdc_archive 'CCDC 1510383'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_audit_creation_date             2015-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H68 Co N3 O3'
_chemical_formula_sum            'C45 H68 Co N3 O3'
_chemical_formula_weight         757.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.383(3)
_cell_length_b                   10.7067(18)
_cell_length_c                   23.844(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.313(3)
_cell_angle_gamma                90
_cell_volume                     4182.3(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13751
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4851
_cell_measurement_theta_min      1.5043
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29483
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0721
	          2theta: -19.8549
scan:
	Number of images: 270
	           Slice: -76.2500 - 58.7500
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0721
	          2theta: -19.8549
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             10024
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0526
_diffrn_orient_matrix_UB_12      0.0293
_diffrn_orient_matrix_UB_13      -0.0100
_diffrn_orient_matrix_UB_21      0.0142
_diffrn_orient_matrix_UB_22      -0.0515
_diffrn_orient_matrix_UB_23      -0.0766
_diffrn_orient_matrix_UB_31      -0.0201
_diffrn_orient_matrix_UB_32      0.0287
_diffrn_orient_matrix_UB_33      -0.0230
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8853
_reflns_number_total             9525
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9525
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.1231
_refine_ls_restrained_S_all      1.253
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+27.5298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.2500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-C38 = C39A-C38
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C39 \\sim C39A \\sim C38 \\sim O3A \\sim O3: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C4A) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H3BC)=Sof(H3BD)=Sof(H6BC)=Sof(H6BD)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C4A)=
 Sof(H4AA)=Sof(H4AB)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(H3AA)=Sof(H3AB)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H6AA)=Sof(H6AB)=FVAR(1)
 Sof(H38A)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(O3A)=1-FVAR(2)
 Sof(O3)=Sof(H38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C38(H38), C38(H38A), C40(H40), C1A(H1A), C2A(H2A)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB), C3(H3BC,H3BD), C4(H4A,H4B), C5(H5A,H5B), C6(H6AA,H6AB),
 C6(H6BC,H6BD), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
 C45(H45A,H45B), C5A(H5AA,H5AB), C4A(H4AA,H4AB)
5.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C7(H7), C9(H9), C11(H11), C22(H22), C24(H24), C26(H26)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.64200(5) 0.40606(7) 0.49324(3) 0.02516(19) Uani 1 1 d . . . . .
O1 O 0.7152(2) 0.4835(4) 0.44407(15) 0.0276(8) Uani 1 1 d . . . . .
O2 O 0.6987(2) 0.4897(4) 0.55039(16) 0.0333(9) Uani 1 1 d . . . . .
O3 O 0.6693(6) 0.1691(8) 0.5358(5) 0.042(3) Uani 0.527(14) 1 d . U P A 1
N1 N 0.5812(3) 0.3331(4) 0.43573(19) 0.0274(10) Uani 1 1 d . . . . .
N2 N 0.5554(3) 0.3610(5) 0.5398(2) 0.0383(12) Uani 1 1 d . . . . .
N3 N 0.7790(4) 0.2612(6) 0.4873(3) 0.0626(19) Uani 1 1 d . . . . .
H3 H 0.7957 0.3340 0.4772 0.075 Uiso 1 1 calc R . . . .
C1 C 0.4805(8) 0.3118(13) 0.5049(5) 0.034(3) Uani 0.551(18) 1 d . . P B 1
H1 H 0.4474 0.3877 0.5012 0.041 Uiso 0.551(18) 1 calc R . P B 1
C2 C 0.4994(8) 0.2916(17) 0.4554(5) 0.027(3) Uani 0.551(18) 1 d . . P B 1
H2 H 0.4694 0.3629 0.4398 0.033 Uiso 0.551(18) 1 calc R . P B 1
C3 C 0.4559(4) 0.1918(6) 0.4193(3) 0.0361(13) Uani 1 1 d . . . . .
H3AA H 0.4276 0.2339 0.3889 0.043 Uiso 0.551(18) 1 calc R . P B 1
H3AB H 0.4972 0.1387 0.4026 0.043 Uiso 0.551(18) 1 calc R . P B 1
H3BC H 0.4773 0.1193 0.3999 0.043 Uiso 0.449(18) 1 calc R . P B 2
H3BD H 0.4442 0.2555 0.3915 0.043 Uiso 0.449(18) 1 calc R . P B 2
C4 C 0.3942(10) 0.1078(15) 0.4497(7) 0.038(3) Uani 0.551(18) 1 d . U P B 1
H4A H 0.3509 0.0853 0.4237 0.045 Uiso 0.551(18) 1 calc R . P B 1
H4B H 0.4214 0.0314 0.4612 0.045 Uiso 0.551(18) 1 calc R . P B 1
C5 C 0.3580(12) 0.1683(17) 0.4996(7) 0.053(5) Uani 0.551(18) 1 d . . P B 1
H5A H 0.3267 0.1067 0.5202 0.063 Uiso 0.551(18) 1 calc R . P B 1
H5B H 0.3206 0.2331 0.4873 0.063 Uiso 0.551(18) 1 calc R . P B 1
C6 C 0.4245(4) 0.2286(6) 0.5408(3) 0.0354(13) Uani 1 1 d . . . . .
H6AA H 0.3980 0.2780 0.5695 0.043 Uiso 0.551(18) 1 calc R . P B 1
H6AB H 0.4562 0.1635 0.5590 0.043 Uiso 0.551(18) 1 calc R . P B 1
H6BC H 0.4288 0.2097 0.5805 0.043 Uiso 0.449(18) 1 calc R . P B 2
H6BD H 0.3901 0.3016 0.5361 0.043 Uiso 0.449(18) 1 calc R . P B 2
C7 C 0.5441(4) 0.3975(6) 0.5907(2) 0.0362(13) Uani 1 1 d . . . . .
H7 H 0.4945 0.3769 0.6071 0.043 Uiso 1 1 calc R . . . .
C8 C 0.6001(3) 0.4661(5) 0.6237(2) 0.0299(12) Uani 1 1 d . . . . .
C9 C 0.5778(4) 0.4966(6) 0.6790(2) 0.0345(13) Uani 1 1 d . . . . .
H9 H 0.5263 0.4734 0.6914 0.041 Uiso 1 1 calc R . . . .
C10 C 0.6284(4) 0.5587(6) 0.7152(2) 0.0386(14) Uani 1 1 d . . . . .
C11 C 0.7075(4) 0.5842(6) 0.6952(2) 0.0384(14) Uani 1 1 d . . . . .
H11 H 0.7442 0.6208 0.7201 0.046 Uiso 1 1 calc R . . . .
C12 C 0.7347(3) 0.5596(5) 0.6422(2) 0.0310(12) Uani 1 1 d . . . . .
C13 C 0.6776(3) 0.5038(5) 0.6031(2) 0.0281(11) Uani 1 1 d . . . . .
C14 C 0.6052(4) 0.5959(8) 0.7756(3) 0.0492(18) Uani 1 1 d . . . . .
C15 C 0.5191(6) 0.5526(15) 0.7895(4) 0.117(5) Uani 1 1 d . . . . .
H15A H 0.4816 0.5839 0.7618 0.176 Uiso 1 1 calc GR . . . .
H15B H 0.5040 0.5837 0.8258 0.176 Uiso 1 1 calc GR . . . .
H15C H 0.5173 0.4630 0.7897 0.176 Uiso 1 1 calc GR . . . .
C16 C 0.6618(6) 0.5315(10) 0.8169(3) 0.078(3) Uani 1 1 d . . . . .
H16A H 0.6616 0.4432 0.8098 0.117 Uiso 1 1 calc GR . . . .
H16B H 0.6435 0.5470 0.8544 0.117 Uiso 1 1 calc GR . . . .
H16C H 0.7162 0.5634 0.8126 0.117 Uiso 1 1 calc GR . . . .
C17 C 0.6099(9) 0.7349(10) 0.7822(4) 0.113(5) Uani 1 1 d . . . . .
H17A H 0.6638 0.7629 0.7729 0.169 Uiso 1 1 calc GR . . . .
H17B H 0.5980 0.7569 0.8203 0.169 Uiso 1 1 calc GR . . . .
H17C H 0.5708 0.7738 0.7577 0.169 Uiso 1 1 calc GR . . . .
C18 C 0.8242(4) 0.5828(6) 0.6252(3) 0.0387(14) Uani 1 1 d . . . . .
C19 C 0.8763(4) 0.6287(8) 0.6754(3) 0.0527(19) Uani 1 1 d . . . . .
H19A H 0.8589 0.7109 0.6861 0.079 Uiso 1 1 calc GR . . . .
H19B H 0.9327 0.6310 0.6648 0.079 Uiso 1 1 calc GR . . . .
H19C H 0.8696 0.5726 0.7064 0.079 Uiso 1 1 calc GR . . . .
C20 C 0.8289(4) 0.6831(6) 0.5797(3) 0.0446(16) Uani 1 1 d . . . . .
H20A H 0.8034 0.6527 0.5460 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.8850 0.7025 0.5723 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.8011 0.7569 0.5921 0.067 Uiso 1 1 calc GR . . . .
C21 C 0.8619(4) 0.4597(7) 0.6048(3) 0.0483(17) Uani 1 1 d . . . . .
H21A H 0.8622 0.4002 0.6349 0.072 Uiso 1 1 calc GR . . . .
H21B H 0.9168 0.4744 0.5927 0.072 Uiso 1 1 calc GR . . . .
H21C H 0.8301 0.4275 0.5741 0.072 Uiso 1 1 calc GR . . . .
C22 C 0.5982(3) 0.3332(6) 0.3830(2) 0.0311(12) Uani 1 1 d . . . . .
H22 H 0.5621 0.2922 0.3590 0.037 Uiso 1 1 calc R . . . .
C23 C 0.6688(3) 0.3916(5) 0.3580(2) 0.0296(12) Uani 1 1 d . . . . .
C24 C 0.6813(4) 0.3705(5) 0.3007(2) 0.0313(12) Uani 1 1 d . . . . .
H24 H 0.6444 0.3209 0.2810 0.038 Uiso 1 1 calc R . . . .
C25 C 0.7468(4) 0.4213(6) 0.2725(2) 0.0349(13) Uani 1 1 d . . . . .
C26 C 0.7984(4) 0.4984(6) 0.3039(2) 0.0361(13) Uani 1 1 d . . . . .
H26 H 0.8422 0.5349 0.2855 0.043 Uiso 1 1 calc R . . . .
C27 C 0.7896(3) 0.5249(5) 0.3605(2) 0.0311(12) Uani 1 1 d . . . . .
C28 C 0.7233(3) 0.4673(5) 0.3895(2) 0.0284(11) Uani 1 1 d . . . . .
C29 C 0.7626(4) 0.3996(7) 0.2103(2) 0.0437(15) Uani 1 1 d . . . . .
C30 C 0.8512(5) 0.3527(9) 0.2025(3) 0.062(2) Uani 1 1 d . . . . .
H30A H 0.8885 0.4119 0.2187 0.093 Uiso 1 1 calc GR . . . .
H30B H 0.8624 0.3438 0.1632 0.093 Uiso 1 1 calc GR . . . .
H30C H 0.8576 0.2734 0.2207 0.093 Uiso 1 1 calc GR . . . .
C31 C 0.7530(6) 0.5237(8) 0.1791(3) 0.069(3) Uani 1 1 d . . . . .
H31A H 0.6978 0.5527 0.1826 0.104 Uiso 1 1 calc GR . . . .
H31B H 0.7655 0.5119 0.1402 0.104 Uiso 1 1 calc GR . . . .
H31C H 0.7896 0.5843 0.1950 0.104 Uiso 1 1 calc GR . . . .
C32 C 0.7070(5) 0.3015(8) 0.1847(3) 0.060(2) Uani 1 1 d . . . . .
H32A H 0.7082 0.2276 0.2075 0.090 Uiso 1 1 calc GR . . . .
H32B H 0.7254 0.2817 0.1476 0.090 Uiso 1 1 calc GR . . . .
H32C H 0.6522 0.3332 0.1829 0.090 Uiso 1 1 calc GR . . . .
C33 C 0.8498(4) 0.6119(6) 0.3913(3) 0.0360(13) Uani 1 1 d . . . . .
C34 C 0.9152(4) 0.6656(7) 0.3520(3) 0.0500(18) Uani 1 1 d . . . . .
H34A H 0.9477 0.5988 0.3373 0.075 Uiso 1 1 calc GR . . . .
H34B H 0.9495 0.7223 0.3726 0.075 Uiso 1 1 calc GR . . . .
H34C H 0.8892 0.7095 0.3217 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.8945(4) 0.5428(7) 0.4382(3) 0.0440(16) Uani 1 1 d . . . . .
H35A H 0.8567 0.5219 0.4673 0.066 Uiso 1 1 calc GR . . . .
H35B H 0.9368 0.5953 0.4532 0.066 Uiso 1 1 calc GR . . . .
H35C H 0.9183 0.4678 0.4235 0.066 Uiso 1 1 calc GR . . . .
C36 C 0.8029(4) 0.7225(6) 0.4168(3) 0.0471(16) Uani 1 1 d . . . . .
H36A H 0.7770 0.7693 0.3873 0.071 Uiso 1 1 calc GR . . . .
H36B H 0.8402 0.7755 0.4368 0.071 Uiso 1 1 calc GR . . . .
H36C H 0.7622 0.6917 0.4421 0.071 Uiso 1 1 calc GR . . . .
C37 C 0.7030(4) 0.2519(7) 0.5022(4) 0.0539(19) Uani 1 1 d . . . . .
C38 C 0.8386(7) 0.1598(10) 0.4861(3) 0.089(3) Uani 1 1 d D U . . .
H38 H 0.8824 0.2052 0.5055 0.106 Uiso 0.527(14) 1 calc R . P A 1
H38A H 0.8054 0.0837 0.4874 0.106 Uiso 0.473(14) 1 calc R . P A 2
C39 C 0.8375(13) 0.0495(16) 0.5251(7) 0.087(6) Uani 0.527(14) 1 d D U P A 1
H39A H 0.8239 0.0770 0.5622 0.130 Uiso 0.527(14) 1 calc GR . P A 1
H39B H 0.8904 0.0108 0.5257 0.130 Uiso 0.527(14) 1 calc GR . P A 1
H39C H 0.7975 -0.0098 0.5124 0.130 Uiso 0.527(14) 1 calc GR . P A 1
C40 C 0.8795(4) 0.1538(8) 0.4308(3) 0.0508(18) Uani 1 1 d . . . . .
H40 H 0.9017 0.2375 0.4243 0.061 Uiso 1 1 calc R . . . .
C41 C 0.9512(6) 0.0666(12) 0.4286(4) 0.101(4) Uani 1 1 d . . . . .
H41A H 0.9326 -0.0176 0.4363 0.121 Uiso 1 1 calc R . . . .
H41B H 0.9900 0.0897 0.4576 0.121 Uiso 1 1 calc R . . . .
C42 C 0.9936(6) 0.0684(14) 0.3724(4) 0.114(5) Uani 1 1 d . . . . .
H42A H 1.0202 0.1487 0.3678 0.137 Uiso 1 1 calc R . . . .
H42B H 1.0358 0.0048 0.3725 0.137 Uiso 1 1 calc R . . . .
C43 C 0.9405(6) 0.0473(10) 0.3248(4) 0.076(3) Uani 1 1 d . . . . .
H43A H 0.9210 -0.0383 0.3253 0.091 Uiso 1 1 calc R . . . .
H43B H 0.9705 0.0602 0.2904 0.091 Uiso 1 1 calc R . . . .
C44 C 0.8700(7) 0.1343(11) 0.3269(4) 0.092(4) Uani 1 1 d . . . . .
H44A H 0.8321 0.1137 0.2969 0.111 Uiso 1 1 calc R . . . .
H44B H 0.8892 0.2188 0.3207 0.111 Uiso 1 1 calc R . . . .
C45 C 0.8244(5) 0.1288(10) 0.3838(4) 0.072(3) Uani 1 1 d . . . . .
H45A H 0.7807 0.1900 0.3837 0.086 Uiso 1 1 calc R . . . .
H45B H 0.8001 0.0468 0.3883 0.086 Uiso 1 1 calc R . . . .
C5A C 0.3899(10) 0.1218(16) 0.5102(7) 0.033(4) Uani 0.449(18) 1 d . . P B 2
H5AA H 0.3381 0.0983 0.5268 0.039 Uiso 0.449(18) 1 calc R . P B 2
H5AB H 0.4266 0.0509 0.5131 0.039 Uiso 0.449(18) 1 calc R . P B 2
C4A C 0.3770(11) 0.1560(19) 0.4487(8) 0.034(4) Uani 0.449(18) 1 d . U P B 2
H4AA H 0.3526 0.0855 0.4294 0.041 Uiso 0.449(18) 1 calc R . P B 2
H4AB H 0.3391 0.2253 0.4464 0.041 Uiso 0.449(18) 1 calc R . P B 2
C1A C 0.5133(8) 0.2538(12) 0.5150(5) 0.022(3) Uani 0.449(18) 1 d . . P B 2
H1A H 0.5451 0.1830 0.5293 0.026 Uiso 0.449(18) 1 calc R . P B 2
C2A C 0.5182(10) 0.2391(16) 0.4588(7) 0.022(3) Uani 0.449(18) 1 d . . P B 2
H2A H 0.5535 0.1652 0.4589 0.027 Uiso 0.449(18) 1 calc R . P B 2
C39A C 0.8834(12) 0.161(2) 0.5414(6) 0.079(7) Uani 0.473(14) 1 d D U P A 2
H39D H 0.9086 0.2407 0.5469 0.119 Uiso 0.473(14) 1 calc GR . P A 2
H39E H 0.9246 0.0969 0.5413 0.119 Uiso 0.473(14) 1 calc GR . P A 2
H39F H 0.8456 0.1450 0.5712 0.119 Uiso 0.473(14) 1 calc GR . P A 2
O3A O 0.6771(7) 0.1448(11) 0.4935(8) 0.066(5) Uani 0.473(14) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.876(4) . ?
Co1 O2 1.873(4) . ?
Co1 N1 1.862(5) . ?
Co1 N2 1.870(5) . ?
Co1 C37 1.941(7) . ?
O1 C28 1.319(6) . ?
O2 C13 1.315(6) . ?
O3 C37 1.317(12) . ?
N1 C2 1.491(12) . ?
N1 C22 1.289(7) . ?
N1 C2A 1.547(16) . ?
N2 C1 1.571(12) . ?
N2 C7 1.288(7) . ?
N2 C1A 1.462(12) . ?
N3 H3 0.8600 . ?
N3 C37 1.300(9) . ?
N3 C38 1.462(9) . ?
C1 H1 0.9800 . ?
C1 C2 1.240(17) . ?
C1 C6 1.542(12) . ?
C2 H2 0.9800 . ?
C2 C3 1.545(15) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4 1.537(16) . ?
C3 C4A 1.523(18) . ?
C3 C2A 1.475(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.48(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.600(18) . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
C6 H6BC 0.9700 . ?
C6 H6BD 0.9700 . ?
C6 C5A 1.468(17) . ?
C6 C1A 1.605(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.412(8) . ?
C8 C9 1.407(8) . ?
C8 C13 1.423(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(9) . ?
C10 C11 1.410(9) . ?
C10 C14 1.544(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(8) . ?
C12 C13 1.446(7) . ?
C12 C18 1.544(8) . ?
C14 C15 1.524(12) . ?
C14 C16 1.515(10) . ?
C14 C17 1.498(13) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.546(9) . ?
C18 C20 1.528(9) . ?
C18 C21 1.536(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.445(7) . ?
C23 C24 1.402(7) . ?
C23 C28 1.418(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(8) . ?
C25 C26 1.396(8) . ?
C25 C29 1.526(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(8) . ?
C27 C28 1.430(8) . ?
C27 C33 1.540(8) . ?
C29 C30 1.548(10) . ?
C29 C31 1.530(10) . ?
C29 C32 1.515(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.539(8) . ?
C33 C35 1.525(9) . ?
C33 C36 1.539(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O3A 1.240(13) . ?
C38 H38 0.9800 . ?
C38 H38A 0.9800 . ?
C38 C39 1.504(9) . ?
C38 C40 1.482(10) . ?
C38 C39A 1.506(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.501(10) . ?
C40 C45 1.462(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.514(13) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.443(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.485(12) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.552(12) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C4A 1.52(3) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C1A H1A 0.9800 . ?
C1A C2A 1.352(19) . ?
C2A H2A 0.9800 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 C37 96.6(3) . . ?
O2 Co1 O1 85.80(16) . . ?
O2 Co1 C37 94.2(3) . . ?
N1 Co1 O1 93.80(18) . . ?
N1 Co1 O2 176.0(2) . . ?
N1 Co1 N2 85.7(2) . . ?
N1 Co1 C37 89.9(3) . . ?
N2 Co1 O1 167.3(2) . . ?
N2 Co1 O2 93.81(19) . . ?
N2 Co1 C37 96.1(3) . . ?
C28 O1 Co1 128.7(4) . . ?
C13 O2 Co1 128.2(4) . . ?
C2 N1 Co1 111.8(5) . . ?
C22 N1 Co1 126.9(4) . . ?
C22 N1 C2 120.4(6) . . ?
C22 N1 C2A 119.7(7) . . ?
C2A N1 Co1 111.5(7) . . ?
C1 N2 Co1 111.4(5) . . ?
C7 N2 Co1 126.5(4) . . ?
C7 N2 C1 119.0(6) . . ?
C7 N2 C1A 123.3(6) . . ?
C1A N2 Co1 108.6(6) . . ?
C37 N3 H3 116.9 . . ?
C37 N3 C38 126.1(8) . . ?
C38 N3 H3 116.9 . . ?
N2 C1 H1 101.5 . . ?
C2 C1 N2 111.3(9) . . ?
C2 C1 H1 101.5 . . ?
C2 C1 C6 125.5(10) . . ?
C6 C1 N2 111.4(9) . . ?
C6 C1 H1 101.5 . . ?
N1 C2 H2 95.6 . . ?
N1 C2 C3 116.4(10) . . ?
C1 C2 N1 118.6(10) . . ?
C1 C2 H2 95.6 . . ?
C1 C2 C3 122.2(10) . . ?
C3 C2 H2 95.6 . . ?
C2 C3 H3AA 108.2 . . ?
C2 C3 H3AB 108.2 . . ?
H3AA C3 H3AB 107.3 . . ?
H3BC C3 H3BD 107.9 . . ?
C4 C3 C2 116.4(8) . . ?
C4 C3 H3AA 108.2 . . ?
C4 C3 H3AB 108.2 . . ?
C4A C3 H3BC 109.2 . . ?
C4A C3 H3BD 109.2 . . ?
C2A C3 H3BC 109.2 . . ?
C2A C3 H3BD 109.2 . . ?
C2A C3 C4A 112.2(10) . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C3 113.0(12) . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113.3(14) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C1 C6 C5 107.3(8) . . ?
C1 C6 H6AA 110.3 . . ?
C1 C6 H6AB 110.3 . . ?
C5 C6 H6AA 110.3 . . ?
C5 C6 H6AB 110.3 . . ?
H6AA C6 H6AB 108.5 . . ?
H6BC C6 H6BD 108.6 . . ?
C5A C6 H6BC 110.4 . . ?
C5A C6 H6BD 110.4 . . ?
C5A C6 C1A 106.9(9) . . ?
C1A C6 H6BC 110.4 . . ?
C1A C6 H6BD 110.4 . . ?
N2 C7 H7 117.0 . . ?
N2 C7 C8 125.9(6) . . ?
C8 C7 H7 117.0 . . ?
C7 C8 C13 122.2(5) . . ?
C9 C8 C7 118.2(5) . . ?
C9 C8 C13 119.6(5) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 C8 123.0(6) . . ?
C10 C9 H9 118.5 . . ?
C9 C10 C11 115.9(5) . . ?
C9 C10 C14 124.3(6) . . ?
C11 C10 C14 119.8(6) . . ?
C10 C11 H11 117.3 . . ?
C12 C11 C10 125.4(6) . . ?
C12 C11 H11 117.3 . . ?
C11 C12 C13 117.5(5) . . ?
C11 C12 C18 121.8(5) . . ?
C13 C12 C18 120.6(5) . . ?
O2 C13 C8 122.5(5) . . ?
O2 C13 C12 119.4(5) . . ?
C8 C13 C12 118.0(5) . . ?
C15 C14 C10 110.9(6) . . ?
C16 C14 C10 109.6(6) . . ?
C16 C14 C15 106.5(8) . . ?
C17 C14 C10 110.0(7) . . ?
C17 C14 C15 109.0(9) . . ?
C17 C14 C16 110.7(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 C19 111.6(5) . . ?
C20 C18 C12 110.6(5) . . ?
C20 C18 C19 107.3(6) . . ?
C20 C18 C21 110.9(5) . . ?
C21 C18 C12 109.2(5) . . ?
C21 C18 C19 107.2(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 H22 117.3 . . ?
N1 C22 C23 125.4(5) . . ?
C23 C22 H22 117.3 . . ?
C24 C23 C22 117.0(5) . . ?
C24 C23 C28 120.8(5) . . ?
C28 C23 C22 122.2(5) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.0(5) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 116.2(5) . . ?
C24 C25 C29 123.3(6) . . ?
C26 C25 C29 120.5(5) . . ?
C25 C26 H26 117.4 . . ?
C27 C26 C25 125.2(5) . . ?
C27 C26 H26 117.4 . . ?
C26 C27 C28 117.8(5) . . ?
C26 C27 C33 121.1(5) . . ?
C28 C27 C33 121.0(5) . . ?
O1 C28 C23 122.1(5) . . ?
O1 C28 C27 120.0(5) . . ?
C23 C28 C27 117.9(5) . . ?
C25 C29 C30 109.2(6) . . ?
C25 C29 C31 108.8(6) . . ?
C31 C29 C30 108.5(6) . . ?
C32 C29 C25 113.1(5) . . ?
C32 C29 C30 106.8(6) . . ?
C32 C29 C31 110.3(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C27 112.5(5) . . ?
C34 C33 C36 107.6(6) . . ?
C35 C33 C27 111.1(5) . . ?
C35 C33 C34 107.1(5) . . ?
C35 C33 C36 108.9(5) . . ?
C36 C33 C27 109.5(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 Co1 114.9(7) . . ?
N3 C37 Co1 113.4(6) . . ?
N3 C37 O3 128.6(8) . . ?
O3A C37 Co1 126.3(7) . . ?
O3A C37 N3 110.7(9) . . ?
N3 C38 H38 96.2 . . ?
N3 C38 H38A 104.2 . . ?
N3 C38 C39 124.1(10) . . ?
N3 C38 C40 110.8(6) . . ?
N3 C38 C39A 107.5(9) . . ?
C39 C38 H38 96.2 . . ?
C40 C38 H38 96.2 . . ?
C40 C38 H38A 104.2 . . ?
C40 C38 C39 121.6(9) . . ?
C40 C38 C39A 123.9(11) . . ?
C39A C38 H38A 104.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40 105.8 . . ?
C38 C40 C41 114.6(7) . . ?
C41 C40 H40 105.8 . . ?
C45 C40 C38 114.2(8) . . ?
C45 C40 H40 105.8 . . ?
C45 C40 C41 109.8(7) . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C40 C41 C42 112.8(9) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 C41 114.5(9) . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
C42 C43 C44 110.0(8) . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
C43 C44 C45 112.6(8) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C40 C45 C44 111.4(8) . . ?
C40 C45 H45A 109.3 . . ?
C40 C45 H45B 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C6 C5A H5AA 109.7 . . ?
C6 C5A H5AB 109.7 . . ?
C6 C5A C4A 110.0(14) . . ?
H5AA C5A H5AB 108.2 . . ?
C4A C5A H5AA 109.7 . . ?
C4A C5A H5AB 109.7 . . ?
C3 C4A C5A 113.0(13) . . ?
C3 C4A H4AA 109.0 . . ?
C3 C4A H4AB 109.0 . . ?
C5A C4A H4AA 109.0 . . ?
C5A C4A H4AB 109.0 . . ?
H4AA C4A H4AB 107.8 . . ?
N2 C1A C6 113.8(9) . . ?
N2 C1A H1A 102.6 . . ?
C6 C1A H1A 102.6 . . ?
C2A C1A N2 117.5(11) . . ?
C2A C1A C6 114.7(10) . . ?
C2A C1A H1A 102.6 . . ?
N1 C2A H2A 97.5 . . ?
C3 C2A N1 117.2(11) . . ?
C3 C2A H2A 97.5 . . ?
C1A C2A N1 108.7(11) . . ?
C1A C2A C3 129.0(12) . . ?
C1A C2A H2A 97.5 . . ?
C38 C39A H39D 109.5 . . ?
C38 C39A H39E 109.5 . . ?
C38 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C28 C23 6.0(8) . . . . ?
Co1 O1 C28 C27 -172.6(4) . . . . ?
Co1 O2 C13 C8 -7.0(8) . . . . ?
Co1 O2 C13 C12 172.9(4) . . . . ?
Co1 N1 C2 C1 1.8(17) . . . . ?
Co1 N1 C2 C3 -159.5(9) . . . . ?
Co1 N1 C22 C23 -0.4(9) . . . . ?
Co1 N1 C2A C3 169.0(9) . . . . ?
Co1 N1 C2A C1A 12.0(13) . . . . ?
Co1 N2 C1 C2 12.3(14) . . . . ?
Co1 N2 C1 C6 157.6(7) . . . . ?
Co1 N2 C7 C8 -8.6(10) . . . . ?
Co1 N2 C1A C6 -164.2(7) . . . . ?
Co1 N2 C1A C2A -26.0(13) . . . . ?
O1 Co1 O2 C13 167.4(5) . . . . ?
O1 Co1 N1 C2 -162.5(9) . . . . ?
O1 Co1 N1 C22 6.9(5) . . . . ?
O1 Co1 N1 C2A 171.1(7) . . . . ?
O1 Co1 N2 C1 79.2(11) . . . . ?
O1 Co1 N2 C7 -80.3(11) . . . . ?
O1 Co1 N2 C1A 113.8(10) . . . . ?
O2 Co1 O1 C28 174.2(5) . . . . ?
O2 Co1 N2 C1 167.0(7) . . . . ?
O2 Co1 N2 C7 7.4(6) . . . . ?
O2 Co1 N2 C1A -158.4(7) . . . . ?
N1 Co1 O1 C28 -9.9(5) . . . . ?
N1 Co1 N2 C1 -9.0(7) . . . . ?
N1 Co1 N2 C7 -168.5(6) . . . . ?
N1 Co1 N2 C1A 25.6(7) . . . . ?
N1 C2 C3 C4 153.8(12) . . . . ?
N1 C22 C23 C24 173.5(6) . . . . ?
N1 C22 C23 C28 -6.6(10) . . . . ?
N2 Co1 O1 C28 -97.2(9) . . . . ?
N2 Co1 O2 C13 0.2(5) . . . . ?
N2 Co1 N1 C2 4.7(9) . . . . ?
N2 Co1 N1 C22 174.1(5) . . . . ?
N2 Co1 N1 C2A -21.6(8) . . . . ?
N2 C1 C2 N1 -9.0(18) . . . . ?
N2 C1 C2 C3 151.3(13) . . . . ?
N2 C1 C6 C5 -172.1(9) . . . . ?
N2 C7 C8 C9 -179.1(6) . . . . ?
N2 C7 C8 C13 0.4(10) . . . . ?
N2 C1A C2A N1 9.1(16) . . . . ?
N2 C1A C2A C3 -144.4(15) . . . . ?
N3 C38 C40 C41 170.5(9) . . . . ?
N3 C38 C40 C45 -61.7(12) . . . . ?
C1 N2 C7 C8 -166.8(8) . . . . ?
C1 C2 C3 C4 -6.8(19) . . . . ?
C2 N1 C22 C23 168.2(10) . . . . ?
C2 C1 C6 C5 -32.8(19) . . . . ?
C2 C3 C4 C5 26.5(18) . . . . ?
C3 C4 C5 C6 -50(2) . . . . ?
C4 C5 C6 C1 51(2) . . . . ?
C6 C1 C2 N1 -148.3(14) . . . . ?
C6 C1 C2 C3 12(2) . . . . ?
C6 C5A C4A C3 60(2) . . . . ?
C6 C1A C2A N1 146.9(11) . . . . ?
C6 C1A C2A C3 -7(2) . . . . ?
C7 N2 C1 C2 173.6(11) . . . . ?
C7 N2 C1 C6 -41.2(13) . . . . ?
C7 N2 C1A C6 29.4(14) . . . . ?
C7 N2 C1A C2A 167.6(11) . . . . ?
C7 C8 C9 C10 177.7(6) . . . . ?
C7 C8 C13 O2 7.7(9) . . . . ?
C7 C8 C13 C12 -172.3(5) . . . . ?
C8 C9 C10 C11 -4.0(9) . . . . ?
C8 C9 C10 C14 178.7(6) . . . . ?
C9 C8 C13 O2 -172.8(5) . . . . ?
C9 C8 C13 C12 7.2(8) . . . . ?
C9 C10 C11 C12 4.7(10) . . . . ?
C9 C10 C14 C15 0.7(11) . . . . ?
C9 C10 C14 C16 118.1(8) . . . . ?
C9 C10 C14 C17 -120.0(9) . . . . ?
C10 C11 C12 C13 0.6(10) . . . . ?
C10 C11 C12 C18 -175.9(6) . . . . ?
C11 C10 C14 C15 -176.5(8) . . . . ?
C11 C10 C14 C16 -59.1(10) . . . . ?
C11 C10 C14 C17 62.8(10) . . . . ?
C11 C12 C13 O2 173.5(5) . . . . ?
C11 C12 C13 C8 -6.5(8) . . . . ?
C11 C12 C18 C19 3.0(9) . . . . ?
C11 C12 C18 C20 -116.4(6) . . . . ?
C11 C12 C18 C21 121.4(6) . . . . ?
C13 C8 C9 C10 -1.9(9) . . . . ?
C13 C12 C18 C19 -173.4(6) . . . . ?
C13 C12 C18 C20 67.2(7) . . . . ?
C13 C12 C18 C21 -55.0(7) . . . . ?
C14 C10 C11 C12 -177.9(6) . . . . ?
C18 C12 C13 O2 -9.9(8) . . . . ?
C18 C12 C13 C8 170.0(5) . . . . ?
C22 N1 C2 C1 -168.3(12) . . . . ?
C22 N1 C2 C3 30.3(16) . . . . ?
C22 N1 C2A C3 -25.4(15) . . . . ?
C22 N1 C2A C1A 177.6(9) . . . . ?
C22 C23 C24 C25 -179.8(6) . . . . ?
C22 C23 C28 O1 3.6(9) . . . . ?
C22 C23 C28 C27 -177.7(5) . . . . ?
C23 C24 C25 C26 -2.1(9) . . . . ?
C23 C24 C25 C29 179.6(6) . . . . ?
C24 C23 C28 O1 -176.5(5) . . . . ?
C24 C23 C28 C27 2.2(9) . . . . ?
C24 C25 C26 C27 1.4(10) . . . . ?
C24 C25 C29 C30 -127.6(7) . . . . ?
C24 C25 C29 C31 114.1(8) . . . . ?
C24 C25 C29 C32 -8.8(10) . . . . ?
C25 C26 C27 C28 1.1(10) . . . . ?
C25 C26 C27 C33 -179.7(6) . . . . ?
C26 C25 C29 C30 54.1(8) . . . . ?
C26 C25 C29 C31 -64.1(9) . . . . ?
C26 C25 C29 C32 173.0(7) . . . . ?
C26 C27 C28 O1 175.9(5) . . . . ?
C26 C27 C28 C23 -2.9(8) . . . . ?
C26 C27 C33 C34 2.1(8) . . . . ?
C26 C27 C33 C35 -118.0(6) . . . . ?
C26 C27 C33 C36 121.7(6) . . . . ?
C28 C23 C24 C25 0.3(9) . . . . ?
C28 C27 C33 C34 -178.8(6) . . . . ?
C28 C27 C33 C35 61.1(7) . . . . ?
C28 C27 C33 C36 -59.2(7) . . . . ?
C29 C25 C26 C27 179.7(6) . . . . ?
C33 C27 C28 O1 -3.3(8) . . . . ?
C33 C27 C28 C23 178.0(5) . . . . ?
C37 Co1 O1 C28 80.4(5) . . . . ?
C37 Co1 O2 C13 -96.3(5) . . . . ?
C37 Co1 N1 C2 100.9(9) . . . . ?
C37 Co1 N1 C22 -89.7(6) . . . . ?
C37 Co1 N1 C2A 74.6(8) . . . . ?
C37 Co1 N2 C1 -98.4(7) . . . . ?
C37 Co1 N2 C7 102.1(6) . . . . ?
C37 Co1 N2 C1A -63.8(7) . . . . ?
C37 N3 C38 C39 -30.7(18) . . . . ?
C37 N3 C38 C40 128.3(10) . . . . ?
C37 N3 C38 C39A -93.5(15) . . . . ?
C38 N3 C37 Co1 -176.1(7) . . . . ?
C38 N3 C37 O3 25.0(16) . . . . ?
C38 N3 C37 O3A -27.6(15) . . . . ?
C38 C40 C41 C42 -177.1(10) . . . . ?
C38 C40 C45 C44 175.5(8) . . . . ?
C39 C38 C40 C41 -29.9(17) . . . . ?
C39 C38 C40 C45 97.9(14) . . . . ?
C40 C41 C42 C43 -53.1(16) . . . . ?
C41 C40 C45 C44 -54.2(11) . . . . ?
C41 C42 C43 C44 52.1(15) . . . . ?
C42 C43 C44 C45 -53.2(14) . . . . ?
C43 C44 C45 C40 56.3(12) . . . . ?
C45 C40 C41 C42 52.9(13) . . . . ?
C5A C6 C1A N2 178.0(9) . . . . ?
C5A C6 C1A C2A 38.6(15) . . . . ?
C4A C3 C2A N1 -151.8(14) . . . . ?
C4A C3 C2A C1A -0.2(19) . . . . ?
C1A N2 C7 C8 155.3(9) . . . . ?
C1A C6 C5A C4A -64.5(17) . . . . ?
C2A N1 C22 C23 -163.5(9) . . . . ?
C2A C3 C4A C5A -25.2(18) . . . . ?
C39A C38 C40 C41 40.5(17) . . . . ?
C39A C38 C40 C45 168.3(13) . . . . ?

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