# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_5sepa
_database_code_depnum_ccdc_archive 'CCDC 1567090'
_audit_update_record             
;
2017-08-06 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-08-02
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H58 Co N6 O2'
_chemical_formula_sum            'C52 H58 Co N6 O2'
_chemical_formula_weight         857.97
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   22.556(5)
_cell_length_b                   12.003(2)
_cell_length_c                   16.456(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4455.1(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5683
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.9
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0678 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.2956.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22478
_diffrn_reflns_point_group_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.922
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.667
_reflns_Friedel_fraction_full    0.721
_reflns_Friedel_fraction_max     0.721
_reflns_number_gt                5683
_reflns_number_total             6811
_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       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1786 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         6811
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38A-C37A \\sim C38A-C36A \\sim C38-C37 \\sim C38-C36 \\sim C37A-C36A \\sim
C37-C36
 with sigma of 0.04
 C35-C38A \\sim C35-C38 \\sim C35-C37A \\sim C35-C37 \\sim C35-C36A \\sim
C35-C36 \\sim C35-C34
 with sigma of 0.02
3. Others
 Sof(C36)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C38)=Sof(H38D)=Sof(H38E)=Sof(H38F)=
 Sof(C37)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C13(H13), C26(H26), C45(H45), C25(H25), C48(H48), C18(H18),
 C33(H33), C7(H7), C17(H17), C19(H19), C52(H52), C24(H24), C16(H16), C50(H50),
 C42(H42), C44(H44), C49(H49), C51(H51), C22(H22), C23(H23), C39(H39)
4.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C12(H12A,H12B,H12C), C4(H4A,H4B,H4C), C32(H32A,H32B,
 H32C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C31(H31A,H31B,H31C), C11(H11A,H11B,
 H11C), C10(H10A,H10B,H10C), C38A(H38A,H38B,H38C), C37A(H37A,H37B,H37C),
 C36A(H36A,H36B,H36C), C36(H36D,H36E,H36F), C38(H38D,H38E,H38F), C37(H37D,H37E,
 H37F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.59923(3) 0.35078(5) 0.49520(5) 0.01931(18) Uani 1 1 d . . . . .
O1 O 0.53317(14) 0.3002(3) 0.5579(2) 0.0208(8) Uani 1 1 d . . . . .
O2 O 0.54275(14) 0.4252(3) 0.4280(2) 0.0211(8) Uani 1 1 d . . . . .
N4 N 0.59838(17) 0.4829(3) 0.5578(3) 0.0192(10) Uani 1 1 d . . . . .
N6 N 0.65386(18) 0.2816(3) 0.5689(3) 0.0208(10) Uani 1 1 d . . . . .
N2 N 0.6924(2) 0.3395(3) 0.3748(3) 0.0216(11) Uani 1 1 d . . . . .
N3 N 0.66226(18) 0.3984(3) 0.4249(3) 0.0222(10) Uani 1 1 d . . . . .
N5 N 0.6877(2) 0.3281(4) 0.6204(3) 0.0229(11) Uani 1 1 d . . . . .
N1 N 0.58660(19) 0.2215(3) 0.4322(3) 0.0214(10) Uani 1 1 d . . . . .
C47 C 0.6640(2) 0.1608(4) 0.5687(3) 0.0227(12) Uani 1 1 d . . . . .
C41 C 0.6432(2) 0.5194(4) 0.6064(3) 0.0208(12) Uani 1 1 d . . . . .
C29 C 0.4382(2) 0.5364(4) 0.3606(4) 0.0258(13) Uani 1 1 d . . . . .
C2 C 0.4420(2) 0.1989(4) 0.5335(3) 0.0220(12) Uani 1 1 d . . . . .
C1 C 0.5008(2) 0.2311(4) 0.5132(3) 0.0209(12) Uani 1 1 d . . . . .
C43 C 0.6978(2) 0.6641(4) 0.6770(4) 0.0268(13) Uani 1 1 d . . . . .
H43 H 0.702077 0.738886 0.690507 0.032 Uiso 1 1 calc R . . . .
C13 C 0.4958(2) 0.1186(4) 0.3894(4) 0.0240(12) Uani 1 1 d . . . . .
H13 H 0.513530 0.092862 0.341964 0.029 Uiso 1 1 calc R . . . .
C26 C 0.6446(3) 0.5956(4) 0.3940(4) 0.0293(14) Uani 1 1 d . . . . .
H26 H 0.606579 0.577551 0.376628 0.035 Uiso 1 1 calc R . . . .
C30 C 0.4191(3) 0.4125(5) 0.3566(4) 0.0330(14) Uani 1 1 d . . . . .
H30A H 0.453332 0.365768 0.363152 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.401037 0.397725 0.304891 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.391225 0.397306 0.399202 0.049 Uiso 1 1 calc GR . . . .
C3 C 0.4138(2) 0.2380(4) 0.6133(4) 0.0232(12) Uani 1 1 d . . . . .
C14 C 0.5278(2) 0.1863(4) 0.4427(3) 0.0214(12) Uani 1 1 d . . . . .
C28 C 0.4653(2) 0.5618(4) 0.4428(3) 0.0213(12) Uani 1 1 d . . . . .
C40 C 0.5456(2) 0.5385(4) 0.5436(3) 0.0195(12) Uani 1 1 d . . . . .
C15 C 0.6280(2) 0.1703(4) 0.3868(3) 0.0216(12) Uani 1 1 d . . . . .
C20 C 0.6796(2) 0.2292(4) 0.3609(3) 0.0224(12) Uani 1 1 d . . . . .
C8 C 0.4376(2) 0.0897(4) 0.4069(3) 0.0232(12) Uani 1 1 d . . . . .
C45 C 0.7332(2) 0.4776(4) 0.6850(4) 0.0250(12) Uani 1 1 d . . . . .
H45 H 0.760381 0.425869 0.704480 0.030 Uiso 1 1 calc R . . . .
C25 C 0.6639(3) 0.7051(5) 0.3912(4) 0.0357(15) Uani 1 1 d . . . . .
H25 H 0.638007 0.760662 0.373909 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4001(2) 0.0230(4) 0.3468(4) 0.0268(13) Uani 1 1 d . . . . .
C48 C 0.7206(2) 0.1230(4) 0.5553(4) 0.0302(13) Uani 1 1 d . . . . .
H48 H 0.751811 0.172800 0.548437 0.036 Uiso 1 1 calc R . . . .
C18 C 0.7135(2) 0.0702(4) 0.2823(3) 0.0280(13) Uani 1 1 d . . . . .
H18 H 0.739927 0.038477 0.245655 0.034 Uiso 1 1 calc R . . . .
C46 C 0.6870(2) 0.4425(4) 0.6337(3) 0.0228(12) Uani 1 1 d . . . . .
C33 C 0.4415(2) 0.6395(4) 0.4960(4) 0.0244(11) Uani 1 1 d . . . . .
H33 H 0.407587 0.677398 0.479665 0.029 Uiso 1 1 calc R . . . .
C7 C 0.4128(2) 0.1308(4) 0.4790(3) 0.0233(13) Uani 1 1 d . . . . .
H7 H 0.373932 0.110843 0.490977 0.028 Uiso 1 1 calc R . . . .
C27 C 0.5178(2) 0.5056(4) 0.4702(3) 0.0204(12) Uani 1 1 d . . . . .
C17 C 0.6656(2) 0.0091(4) 0.3125(3) 0.0254(12) Uani 1 1 d . . . . .
H17 H 0.661913 -0.065560 0.298181 0.031 Uiso 1 1 calc R . . . .
C12 C 0.4390(3) -0.0463(5) 0.2897(4) 0.0391(16) Uani 1 1 d . . . . .
H12A H 0.464021 0.002321 0.258611 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.414237 -0.088564 0.253640 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.463110 -0.096196 0.321145 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.7206(2) 0.1772(4) 0.3078(4) 0.0274(13) Uani 1 1 d . . . . .
H19 H 0.753360 0.217419 0.289794 0.033 Uiso 1 1 calc R . . . .
C52 C 0.6172(2) 0.0883(4) 0.5804(4) 0.0260(13) Uani 1 1 d . . . . .
H52 H 0.579217 0.115220 0.590249 0.031 Uiso 1 1 calc R . . . .
C4 C 0.4513(2) 0.1956(4) 0.6845(4) 0.0274(13) Uani 1 1 d . . . . .
H4A H 0.450685 0.115664 0.685251 0.041 Uiso 1 1 calc GR . . . .
H4B H 0.435388 0.223652 0.734565 0.041 Uiso 1 1 calc GR . . . .
H4C H 0.491431 0.221039 0.678254 0.041 Uiso 1 1 calc GR . . . .
C35 C 0.4309(2) 0.7415(4) 0.6313(3) 0.0282(13) Uani 1 1 d D . . . .
C24 C 0.7209(3) 0.7330(5) 0.4138(4) 0.0382(16) Uani 1 1 d . . . . .
H24 H 0.734040 0.806269 0.410284 0.046 Uiso 1 1 calc R . . . .
C21 C 0.6818(2) 0.5137(4) 0.4223(4) 0.0245(12) Uani 1 1 d . . . . .
C16 C 0.6243(2) 0.0557(4) 0.3623(3) 0.0234(12) Uani 1 1 d . . . . .
H16 H 0.592916 0.012386 0.380849 0.028 Uiso 1 1 calc R . . . .
C32 C 0.3830(3) 0.6082(5) 0.3437(4) 0.0360(15) Uani 1 1 d . . . . .
H32A H 0.367056 0.589376 0.291379 0.054 Uiso 1 1 calc GR . . . .
H32B H 0.393810 0.685505 0.344432 0.054 Uiso 1 1 calc GR . . . .
H32C H 0.353678 0.594350 0.384793 0.054 Uiso 1 1 calc GR . . . .
C50 C 0.6839(3) -0.0658(4) 0.5630(4) 0.0357(15) Uani 1 1 d . . . . .
H50 H 0.690597 -0.142185 0.560559 0.043 Uiso 1 1 calc R . . . .
C5 C 0.4096(2) 0.3658(4) 0.6151(4) 0.0290(14) Uani 1 1 d . . . . .
H5A H 0.448459 0.397242 0.608791 0.044 Uiso 1 1 calc GR . . . .
H5B H 0.393079 0.389271 0.666059 0.044 Uiso 1 1 calc GR . . . .
H5C H 0.384591 0.390756 0.571513 0.044 Uiso 1 1 calc GR . . . .
C6 C 0.3505(2) 0.1912(4) 0.6246(4) 0.0248(12) Uani 1 1 d . . . . .
H6A H 0.325598 0.217027 0.581199 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.334729 0.216356 0.675637 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.351774 0.111288 0.624094 0.037 Uiso 1 1 calc GR . . . .
C42 C 0.6515(2) 0.6321(4) 0.6284(3) 0.0219(12) Uani 1 1 d . . . . .
H42 H 0.625018 0.685622 0.609467 0.026 Uiso 1 1 calc R . . . .
C44 C 0.7386(2) 0.5873(4) 0.7066(4) 0.0286(13) Uani 1 1 d . . . . .
H44 H 0.769126 0.610189 0.740604 0.034 Uiso 1 1 calc R . . . .
C49 C 0.7305(3) 0.0078(4) 0.5522(4) 0.0356(15) Uani 1 1 d . . . . .
H49 H 0.768556 -0.019337 0.542936 0.043 Uiso 1 1 calc R . . . .
C34 C 0.4652(2) 0.6650(4) 0.5731(3) 0.0230(12) Uani 1 1 d D . . . .
C51 C 0.6279(3) -0.0265(4) 0.5770(4) 0.0327(14) Uani 1 1 d . . . . .
H51 H 0.596816 -0.076286 0.584486 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7393(2) 0.5398(4) 0.4457(4) 0.0282(13) Uani 1 1 d . . . . .
H22 H 0.764769 0.484280 0.463828 0.034 Uiso 1 1 calc R . . . .
C31 C 0.4833(3) 0.5605(5) 0.2936(4) 0.0352(15) Uani 1 1 d . . . . .
H31A H 0.516785 0.511738 0.299630 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.496300 0.636516 0.297601 0.053 Uiso 1 1 calc GR . . . .
H31C H 0.465315 0.548480 0.241490 0.053 Uiso 1 1 calc GR . . . .
C23 C 0.7584(3) 0.6499(4) 0.4416(4) 0.0363(15) Uani 1 1 d . . . . .
H23 H 0.796673 0.667826 0.457867 0.044 Uiso 1 1 calc R . . . .
C11 C 0.3639(3) 0.1043(5) 0.2956(4) 0.0443(17) Uani 1 1 d . . . . .
H11A H 0.339851 0.149666 0.330657 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.338800 0.063402 0.259141 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.390146 0.151072 0.264915 0.066 Uiso 1 1 calc GR . . . .
C39 C 0.5178(2) 0.6159(4) 0.5951(3) 0.0233(12) Uani 1 1 d . . . . .
H39 H 0.535244 0.634151 0.644545 0.028 Uiso 1 1 calc R . . . .
C10 C 0.3586(3) -0.0577(5) 0.3898(4) 0.0485(18) Uani 1 1 d . . . . .
H10A H 0.380803 -0.101894 0.427727 0.073 Uiso 1 1 calc GR . . . .
H10B H 0.340189 -0.105539 0.350465 0.073 Uiso 1 1 calc GR . . . .
H10C H 0.328635 -0.016550 0.418374 0.073 Uiso 1 1 calc GR . . . .
C38A C 0.3665(5) 0.7582(13) 0.6077(11) 0.034(4) Uani 0.45(2) 1 d D . P A 1
H38A H 0.364415 0.798514 0.557368 0.051 Uiso 0.45(2) 1 calc GR . P A 1
H38B H 0.346554 0.799588 0.649430 0.051 Uiso 0.45(2) 1 calc GR . P A 1
H38C H 0.347688 0.686931 0.601253 0.051 Uiso 0.45(2) 1 calc GR . P A 1
C37A C 0.4317(9) 0.6929(16) 0.7169(8) 0.045(6) Uani 0.45(2) 1 d D . P A 1
H37A H 0.416009 0.618584 0.715783 0.067 Uiso 0.45(2) 1 calc GR . P A 1
H37B H 0.407951 0.738381 0.752095 0.067 Uiso 0.45(2) 1 calc GR . P A 1
H37C H 0.471760 0.691118 0.736685 0.067 Uiso 0.45(2) 1 calc GR . P A 1
C36A C 0.4623(7) 0.8533(11) 0.6295(14) 0.047(6) Uani 0.45(2) 1 d D . P A 1
H36A H 0.503277 0.843199 0.643252 0.071 Uiso 0.45(2) 1 calc GR . P A 1
H36B H 0.444082 0.902531 0.668140 0.071 Uiso 0.45(2) 1 calc GR . P A 1
H36C H 0.459256 0.884827 0.576075 0.071 Uiso 0.45(2) 1 calc GR . P A 1
C36 C 0.4222(14) 0.8572(11) 0.5937(10) 0.095(10) Uani 0.55(2) 1 d D . P A 2
H36D H 0.459714 0.885519 0.575455 0.142 Uiso 0.55(2) 1 calc GR . P A 2
H36E H 0.405858 0.906702 0.633657 0.142 Uiso 0.55(2) 1 calc GR . P A 2
H36F H 0.395533 0.851878 0.548357 0.142 Uiso 0.55(2) 1 calc GR . P A 2
C38 C 0.3694(6) 0.6901(18) 0.6452(13) 0.077(8) Uani 0.55(2) 1 d D . P A 2
H38D H 0.344008 0.708334 0.600350 0.115 Uiso 0.55(2) 1 calc GR . P A 2
H38E H 0.352796 0.719266 0.694513 0.115 Uiso 0.55(2) 1 calc GR . P A 2
H38F H 0.373051 0.610647 0.649481 0.115 Uiso 0.55(2) 1 calc GR . P A 2
C37 C 0.4596(7) 0.7557(15) 0.7140(7) 0.045(4) Uani 0.55(2) 1 d D . P A 2
H37D H 0.461508 0.684755 0.740909 0.067 Uiso 0.55(2) 1 calc GR . P A 2
H37E H 0.436454 0.806373 0.746132 0.067 Uiso 0.55(2) 1 calc GR . P A 2
H37F H 0.498927 0.784810 0.707458 0.067 Uiso 0.55(2) 1 calc GR . 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 1.911(3) . ?
Co1 O2 1.908(3) . ?
Co1 N4 1.891(4) . ?
Co1 N6 1.918(4) . ?
Co1 N3 1.920(4) . ?
Co1 N1 1.887(4) . ?
O1 C1 1.327(6) . ?
O2 C27 1.316(6) . ?
N4 C41 1.362(6) . ?
N4 C40 1.386(6) . ?
N6 N5 1.269(6) . ?
N6 C47 1.468(6) . ?
N2 N3 1.280(6) . ?
N2 C20 1.374(6) . ?
N3 C21 1.454(6) . ?
N5 C46 1.390(6) . ?
N1 C14 1.403(6) . ?
N1 C15 1.345(7) . ?
C47 C48 1.374(7) . ?
C47 C52 1.382(7) . ?
C41 C46 1.425(7) . ?
C41 C42 1.412(7) . ?
C29 C30 1.549(7) . ?
C29 C28 1.516(8) . ?
C29 C32 1.539(7) . ?
C29 C31 1.529(8) . ?
C2 C1 1.423(7) . ?
C2 C3 1.532(8) . ?
C2 C7 1.381(7) . ?
C1 C14 1.416(7) . ?
C43 C42 1.371(7) . ?
C43 C44 1.389(8) . ?
C13 C14 1.397(7) . ?
C13 C8 1.389(7) . ?
C26 C25 1.385(8) . ?
C26 C21 1.373(7) . ?
C3 C4 1.532(7) . ?
C3 C5 1.538(7) . ?
C3 C6 1.546(7) . ?
C28 C33 1.387(7) . ?
C28 C27 1.434(7) . ?
C40 C27 1.416(7) . ?
C40 C39 1.405(7) . ?
C15 C20 1.427(7) . ?
C15 C16 1.435(7) . ?
C20 C19 1.417(7) . ?
C8 C9 1.527(7) . ?
C8 C7 1.401(7) . ?
C45 C46 1.405(7) . ?
C45 C44 1.369(7) . ?
C25 C24 1.381(8) . ?
C9 C12 1.531(8) . ?
C9 C11 1.526(8) . ?
C9 C10 1.522(8) . ?
C48 C49 1.401(7) . ?
C18 C17 1.396(7) . ?
C18 C19 1.360(7) . ?
C33 C34 1.410(9) . ?
C17 C16 1.362(7) . ?
C52 C51 1.399(7) . ?
C35 C34 1.535(7) . ?
C35 C38A 1.518(12) . ?
C35 C37A 1.525(13) . ?
C35 C36A 1.517(12) . ?
C35 C36 1.533(11) . ?
C35 C38 1.535(13) . ?
C35 C37 1.518(11) . ?
C24 C23 1.385(8) . ?
C21 C22 1.388(7) . ?
C50 C49 1.386(8) . ?
C50 C51 1.367(8) . ?
C34 C39 1.374(7) . ?
C22 C23 1.390(7) . ?

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 N6 91.26(16) . . ?
O1 Co1 N3 175.59(18) . . ?
O2 Co1 O1 86.61(15) . . ?
O2 Co1 N6 176.07(17) . . ?
O2 Co1 N3 90.34(17) . . ?
N4 Co1 O1 87.95(16) . . ?
N4 Co1 O2 85.21(16) . . ?
N4 Co1 N6 91.41(18) . . ?
N4 Co1 N3 94.97(18) . . ?
N6 Co1 N3 91.97(18) . . ?
N1 Co1 O1 85.28(16) . . ?
N1 Co1 O2 88.04(16) . . ?
N1 Co1 N4 170.71(17) . . ?
N1 Co1 N6 95.08(18) . . ?
N1 Co1 N3 91.44(18) . . ?
C1 O1 Co1 109.1(3) . . ?
C27 O2 Co1 108.9(3) . . ?
C41 N4 Co1 125.6(3) . . ?
C41 N4 C40 125.6(4) . . ?
C40 N4 Co1 108.7(3) . . ?
N5 N6 Co1 128.2(3) . . ?
N5 N6 C47 110.0(4) . . ?
C47 N6 Co1 121.7(3) . . ?
N3 N2 C20 121.9(5) . . ?
N2 N3 Co1 128.0(3) . . ?
N2 N3 C21 110.3(4) . . ?
C21 N3 Co1 121.7(3) . . ?
N6 N5 C46 122.2(4) . . ?
C14 N1 Co1 108.9(3) . . ?
C15 N1 Co1 125.2(4) . . ?
C15 N1 C14 125.9(4) . . ?
C48 C47 N6 118.2(5) . . ?
C48 C47 C52 121.6(5) . . ?
C52 C47 N6 120.2(5) . . ?
N4 C41 C46 119.4(4) . . ?
N4 C41 C42 123.8(5) . . ?
C42 C41 C46 116.7(5) . . ?
C28 C29 C30 110.1(4) . . ?
C28 C29 C32 112.0(4) . . ?
C28 C29 C31 109.7(4) . . ?
C32 C29 C30 107.8(4) . . ?
C31 C29 C30 109.6(5) . . ?
C31 C29 C32 107.6(5) . . ?
C1 C2 C3 120.4(5) . . ?
C7 C2 C1 116.9(5) . . ?
C7 C2 C3 122.7(5) . . ?
O1 C1 C2 123.5(5) . . ?
O1 C1 C14 117.1(4) . . ?
C14 C1 C2 119.3(5) . . ?
C42 C43 C44 121.5(5) . . ?
C8 C13 C14 120.3(5) . . ?
C21 C26 C25 120.0(5) . . ?
C2 C3 C5 110.3(4) . . ?
C2 C3 C6 112.1(4) . . ?
C4 C3 C2 109.0(4) . . ?
C4 C3 C5 110.5(5) . . ?
C4 C3 C6 107.3(4) . . ?
C5 C3 C6 107.6(4) . . ?
N1 C14 C1 113.1(4) . . ?
C13 C14 N1 126.0(5) . . ?
C13 C14 C1 120.9(5) . . ?
C33 C28 C29 122.8(5) . . ?
C33 C28 C27 115.9(5) . . ?
C27 C28 C29 121.3(4) . . ?
N4 C40 C27 113.0(4) . . ?
N4 C40 C39 126.9(5) . . ?
C39 C40 C27 120.1(5) . . ?
N1 C15 C20 120.4(4) . . ?
N1 C15 C16 123.6(5) . . ?
C20 C15 C16 116.0(5) . . ?
N2 C20 C15 126.7(5) . . ?
N2 C20 C19 113.0(5) . . ?
C19 C20 C15 119.9(5) . . ?
C13 C8 C9 121.3(5) . . ?
C13 C8 C7 117.7(5) . . ?
C7 C8 C9 120.8(5) . . ?
C44 C45 C46 120.7(5) . . ?
C24 C25 C26 120.8(6) . . ?
C8 C9 C12 111.4(4) . . ?
C11 C9 C8 108.6(4) . . ?
C11 C9 C12 108.4(5) . . ?
C10 C9 C8 111.9(5) . . ?
C10 C9 C12 106.9(5) . . ?
C10 C9 C11 109.5(5) . . ?
C47 C48 C49 118.7(5) . . ?
C19 C18 C17 118.6(5) . . ?
N5 C46 C41 126.7(5) . . ?
N5 C46 C45 112.5(5) . . ?
C45 C46 C41 120.5(5) . . ?
C28 C33 C34 124.6(5) . . ?
C2 C7 C8 124.7(5) . . ?
O2 C27 C28 122.2(5) . . ?
O2 C27 C40 117.7(4) . . ?
C40 C27 C28 120.1(5) . . ?
C16 C17 C18 121.8(5) . . ?
C18 C19 C20 121.9(5) . . ?
C47 C52 C51 118.9(5) . . ?
C34 C35 C38 107.9(7) . . ?
C38A C35 C34 113.7(7) . . ?
C38A C35 C37A 107.4(9) . . ?
C37A C35 C34 110.0(6) . . ?
C36A C35 C34 106.4(7) . . ?
C36A C35 C38A 109.0(8) . . ?
C36A C35 C37A 110.5(10) . . ?
C36 C35 C34 110.8(7) . . ?
C36 C35 C38 107.9(11) . . ?
C37 C35 C34 114.4(6) . . ?
C37 C35 C36 108.4(9) . . ?
C37 C35 C38 107.2(9) . . ?
C25 C24 C23 118.9(5) . . ?
C26 C21 N3 120.4(5) . . ?
C26 C21 C22 120.2(5) . . ?
C22 C21 N3 119.3(5) . . ?
C17 C16 C15 121.5(5) . . ?
C51 C50 C49 120.2(5) . . ?
C43 C42 C41 121.1(5) . . ?
C45 C44 C43 119.3(5) . . ?
C50 C49 C48 120.2(5) . . ?
C33 C34 C35 120.0(4) . . ?
C39 C34 C33 118.1(5) . . ?
C39 C34 C35 121.8(5) . . ?
C50 C51 C52 120.4(5) . . ?
C21 C22 C23 119.4(5) . . ?
C24 C23 C22 120.7(6) . . ?
C34 C39 C40 120.7(5) . . ?

_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_1octa
_database_code_depnum_ccdc_archive 'CCDC 1567092'
_audit_update_record             
;
2017-08-06 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-08-02
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H58 Co N6 O2, C10 H10 Co, C2 H3 N'
_chemical_formula_sum            'C64 H71 Co2 N7 O2'
_chemical_formula_weight         1088.13
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   22.6297(14)
_cell_length_b                   14.1505(9)
_cell_length_c                   17.5120(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5607.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0678 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.2956.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28318
_diffrn_reflns_point_group_measured_fraction_full 0.823
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.800
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.590
_reflns_Friedel_fraction_full    0.633
_reflns_Friedel_fraction_max     0.633
_reflns_number_gt                6689
_reflns_number_total             8128
_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       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 1942 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         8128
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.011
_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)+(0.0577P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-C37 \\sim C36-C38 \\sim C37-C38 \\sim C38A-C37A \\sim C38A-C36A \\sim
C37A-C36A
 with sigma of 0.04
 C35-C34 \\sim C35-C36 \\sim C35-C37 \\sim C35-C38 \\sim C35-C38A \\sim
C35-C37A \\sim C35-C36A
 with sigma of 0.02
3. Others
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C37A)=Sof(H37D)=Sof(H37E)=
 Sof(H37F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C33(H33), C7(H7), C16(H16), C48(H48), C45(H45), C49(H49), C58(H58),
 C19(H19), C61(H61), C42(H42), C62(H62), C44(H44), C60(H60), C43(H43), C22(H22),
  C13(H13), C64(H64), C57(H57), C23(H23), C52(H52), C56(H56), C17(H17),
 C39(H39), C50(H50), C18(H18), C63(H63), C55(H55), C24(H24), C59(H59), C51(H51),
  C25(H25)
4.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C5(H5A,H5B,
 H5C), C30(H30A,H30B,H30C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C11(H11A,H11B,
 H11C), C10(H10A,H10B,H10C), C53(H53A,H53B,H53C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F), C37A(H37D,H37E,H37F),
 C36A(H36D,H36E,H36F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.74267(3) 0.55128(5) 0.44753(5) 0.01797(18) Uani 1 1 d . . . . .
Co2 Co 0.79516(3) 0.81320(5) 0.68954(5) 0.0247(2) Uani 1 1 d . . . . .
O2 O 0.68012(17) 0.5647(3) 0.3742(2) 0.0178(9) Uani 1 1 d . . . . .
O1 O 0.68565(17) 0.5825(3) 0.5248(2) 0.0203(9) Uani 1 1 d . . . . .
N1 N 0.7179(2) 0.4252(3) 0.4647(3) 0.0203(11) Uani 1 1 d . . . . .
N4 N 0.75536(19) 0.6814(3) 0.4305(3) 0.0183(11) Uani 1 1 d . . . . .
N2 N 0.8206(2) 0.4270(3) 0.3638(3) 0.0232(11) Uani 1 1 d . . . . .
N6 N 0.8062(2) 0.5503(3) 0.5211(3) 0.0178(11) Uani 1 1 d . . . . .
N5 N 0.8517(2) 0.6056(3) 0.5228(3) 0.0223(11) Uani 1 1 d . . . . .
N3 N 0.79766(19) 0.5102(3) 0.3701(3) 0.0200(11) Uani 1 1 d . . . . .
C27 C 0.6631(2) 0.6552(4) 0.3726(3) 0.0181(12) Uani 1 1 d . . . . .
C46 C 0.8550(2) 0.6836(4) 0.4771(3) 0.0208(13) Uani 1 1 d . . . . .
C26 C 0.8837(3) 0.5793(4) 0.3073(4) 0.0279(14) Uani 1 1 d . . . . .
H26 H 0.908443 0.542380 0.337403 0.034 Uiso 1 1 calc R . . . .
C40 C 0.7020(2) 0.7222(4) 0.4038(3) 0.0173(12) Uani 1 1 d . . . . .
C28 C 0.6089(2) 0.6853(4) 0.3417(3) 0.0173(12) Uani 1 1 d . . . . .
C20 C 0.8021(3) 0.3517(4) 0.4056(3) 0.0219(13) Uani 1 1 d . . . . .
C3 C 0.5749(3) 0.6134(4) 0.6101(3) 0.0217(14) Uani 1 1 d . . . . .
C9 C 0.5132(3) 0.2929(4) 0.4991(3) 0.0261(14) Uani 1 1 d . . . . .
C33 C 0.5932(3) 0.7793(4) 0.3530(3) 0.0249(14) Uani 1 1 d . . . . .
H33 H 0.556616 0.799210 0.335083 0.030 Uiso 1 1 calc R . . . .
C1 C 0.6450(2) 0.5134(4) 0.5283(3) 0.0181(12) Uani 1 1 d . . . . .
C8 C 0.5606(3) 0.3687(4) 0.5138(3) 0.0244(13) Uani 1 1 d . . . . .
C12 C 0.4518(3) 0.3247(4) 0.5254(4) 0.0326(15) Uani 1 1 d . . . . .
H12A H 0.452402 0.336324 0.579451 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.423456 0.276151 0.514255 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.440979 0.381686 0.499124 0.049 Uiso 1 1 calc GR . . . .
C7 C 0.5489(3) 0.4511(4) 0.5543(3) 0.0246(14) Uani 1 1 d . . . . .
H7 H 0.511984 0.457525 0.576995 0.029 Uiso 1 1 calc R . . . .
C16 C 0.7385(3) 0.2592(4) 0.4916(3) 0.0250(14) Uani 1 1 d . . . . .
H16 H 0.707632 0.254812 0.526428 0.030 Uiso 1 1 calc R . . . .
C47 C 0.8108(2) 0.4790(4) 0.5801(3) 0.0209(13) Uani 1 1 d . . . . .
C48 C 0.8610(3) 0.4233(4) 0.5857(4) 0.0287(15) Uani 1 1 d . . . . .
H48 H 0.891829 0.431251 0.551211 0.034 Uiso 1 1 calc R . . . .
C45 C 0.9102(3) 0.7311(4) 0.4816(4) 0.0268(14) Uani 1 1 d . . . . .
H45 H 0.940255 0.705282 0.511083 0.032 Uiso 1 1 calc R . . . .
C41 C 0.8075(2) 0.7248(4) 0.4331(3) 0.0196(13) Uani 1 1 d . . . . .
C49 C 0.8652(3) 0.3565(5) 0.6424(4) 0.0356(16) Uani 1 1 d . . . . .
H49 H 0.898800 0.318839 0.645687 0.043 Uiso 1 1 calc R . . . .
C15 C 0.7506(2) 0.3477(3) 0.4540(4) 0.0178(12) Uani 1 1 d . . . . .
C58 C 0.7318(3) 0.9140(4) 0.6810(4) 0.0326(15) Uani 1 1 d . . . . .
H58 H 0.717839 0.952127 0.720306 0.039 Uiso 1 1 calc R . . . .
C31 C 0.6075(3) 0.5794(4) 0.2286(3) 0.0257(14) Uani 1 1 d . . . . .
H31A H 0.621013 0.631636 0.198270 0.038 Uiso 1 1 calc GR . . . .
H31B H 0.583940 0.538052 0.197670 0.038 Uiso 1 1 calc GR . . . .
H31C H 0.640961 0.545361 0.248163 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.8340(3) 0.2678(4) 0.3915(4) 0.0298(15) Uani 1 1 d . . . . .
H19 H 0.865989 0.270149 0.358159 0.036 Uiso 1 1 calc R . . . .
C61 C 0.8708(3) 0.7365(4) 0.6950(4) 0.0347(15) Uani 1 1 d . . . . .
H61 H 0.893981 0.717290 0.653955 0.042 Uiso 1 1 calc R . . . .
C2 C 0.5894(2) 0.5247(4) 0.5627(3) 0.0205(13) Uani 1 1 d . . . . .
C14 C 0.6600(3) 0.4263(4) 0.4953(3) 0.0215(13) Uani 1 1 d . . . . .
C42 C 0.8211(3) 0.8102(4) 0.3937(3) 0.0248(14) Uani 1 1 d . . . . .
H42 H 0.791976 0.838356 0.363949 0.030 Uiso 1 1 calc R . . . .
C29 C 0.5701(2) 0.6167(4) 0.2957(3) 0.0207(13) Uani 1 1 d . . . . .
C62 C 0.8767(3) 0.8221(5) 0.7365(4) 0.0310(15) Uani 1 1 d . . . . .
H62 H 0.904320 0.869377 0.727228 0.037 Uiso 1 1 calc R . . . .
C44 C 0.9200(3) 0.8134(4) 0.4438(4) 0.0294(14) Uani 1 1 d . . . . .
H44 H 0.956198 0.844117 0.448253 0.035 Uiso 1 1 calc R . . . .
C60 C 0.8231(3) 0.6859(5) 0.7278(4) 0.0354(17) Uani 1 1 d . . . . .
H60 H 0.809159 0.627424 0.711453 0.042 Uiso 1 1 calc R . . . .
C43 C 0.8748(3) 0.8519(4) 0.3977(3) 0.0283(15) Uani 1 1 d . . . . .
H43 H 0.882051 0.906661 0.369850 0.034 Uiso 1 1 calc R . . . .
C21 C 0.8224(3) 0.5738(4) 0.3148(3) 0.0242(14) Uani 1 1 d . . . . .
C22 C 0.7857(3) 0.6260(4) 0.2680(3) 0.0258(14) Uani 1 1 d . . . . .
H22 H 0.744930 0.621007 0.273189 0.031 Uiso 1 1 calc R . . . .
C13 C 0.6174(3) 0.3562(4) 0.4879(3) 0.0227(13) Uani 1 1 d . . . . .
H13 H 0.627565 0.299384 0.464724 0.027 Uiso 1 1 calc R . . . .
C64 C 0.8003(3) 0.7386(4) 0.7889(4) 0.0292(15) Uani 1 1 d . . . . .
H64 H 0.768937 0.721159 0.820207 0.035 Uiso 1 1 calc R . . . .
C57 C 0.7086(3) 0.8245(4) 0.6598(4) 0.0320(16) Uani 1 1 d . . . . .
H57 H 0.676874 0.793798 0.682590 0.038 Uiso 1 1 calc R . . . .
C23 C 0.8095(3) 0.6862(4) 0.2130(4) 0.0319(16) Uani 1 1 d . . . . .
H23 H 0.784661 0.720549 0.181006 0.038 Uiso 1 1 calc R . . . .
C32 C 0.5154(3) 0.6648(4) 0.2620(4) 0.0260(14) Uani 1 1 d . . . . .
H32A H 0.490885 0.687912 0.302633 0.039 Uiso 1 1 calc GR . . . .
H32B H 0.493588 0.620065 0.231951 0.039 Uiso 1 1 calc GR . . . .
H32C H 0.527466 0.716677 0.230252 0.039 Uiso 1 1 calc GR . . . .
C52 C 0.7651(3) 0.4662(4) 0.6309(3) 0.0241(14) Uani 1 1 d . . . . .
H52 H 0.730845 0.502030 0.626522 0.029 Uiso 1 1 calc R . . . .
C56 C 0.7421(3) 0.7906(5) 0.5983(4) 0.0294(15) Uani 1 1 d . . . . .
H56 H 0.736481 0.733252 0.573440 0.035 Uiso 1 1 calc R . . . .
C17 C 0.7723(3) 0.1818(4) 0.4760(4) 0.0324(16) Uani 1 1 d . . . . .
H17 H 0.763322 0.125169 0.500324 0.039 Uiso 1 1 calc R . . . .
C5 C 0.5811(3) 0.7025(4) 0.5605(4) 0.0287(15) Uani 1 1 d . . . . .
H5A H 0.620128 0.704827 0.539023 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.574643 0.757566 0.591397 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.552469 0.700759 0.520082 0.043 Uiso 1 1 calc GR . . . .
C39 C 0.6845(3) 0.8156(4) 0.4134(3) 0.0230(13) Uani 1 1 d . . . . .
H39 H 0.710204 0.858493 0.436037 0.028 Uiso 1 1 calc R . . . .
C30 C 0.5501(3) 0.5333(4) 0.3456(3) 0.0258(14) Uani 1 1 d . . . . .
H30A H 0.584166 0.499446 0.363564 0.039 Uiso 1 1 calc GR . . . .
H30B H 0.525654 0.491711 0.316048 0.039 Uiso 1 1 calc GR . . . .
H30C H 0.528083 0.556711 0.388472 0.039 Uiso 1 1 calc GR . . . .
C6 C 0.6174(3) 0.6177(4) 0.6779(4) 0.0308(15) Uani 1 1 d . . . . .
H6A H 0.614525 0.560344 0.706923 0.046 Uiso 1 1 calc GR . . . .
H6B H 0.607278 0.670461 0.709872 0.046 Uiso 1 1 calc GR . . . .
H6C H 0.657133 0.625185 0.659626 0.046 Uiso 1 1 calc GR . . . .
C34 C 0.6292(3) 0.8457(4) 0.3897(3) 0.0243(14) Uani 1 1 d D . . . .
C4 C 0.5118(3) 0.6116(5) 0.6421(4) 0.0324(16) Uani 1 1 d . . . . .
H4A H 0.484075 0.606930 0.600830 0.049 Uiso 1 1 calc GR . . . .
H4B H 0.504549 0.668700 0.670275 0.049 Uiso 1 1 calc GR . . . .
H4C H 0.507303 0.558184 0.675404 0.049 Uiso 1 1 calc GR . . . .
C50 C 0.8199(3) 0.3447(4) 0.6948(4) 0.0344(15) Uani 1 1 d . . . . .
H50 H 0.823077 0.300001 0.733524 0.041 Uiso 1 1 calc R . . . .
C35 C 0.6073(3) 0.9463(4) 0.4047(4) 0.0361(17) Uani 1 1 d D . . . .
C18 C 0.8202(3) 0.1839(4) 0.4246(4) 0.0326(16) Uani 1 1 d . . . . .
H18 H 0.841684 0.129483 0.413705 0.039 Uiso 1 1 calc R . . . .
C63 C 0.8335(3) 0.8229(4) 0.7943(3) 0.0284(15) Uani 1 1 d . . . . .
H63 H 0.827711 0.870780 0.829977 0.034 Uiso 1 1 calc R . . . .
C55 C 0.7858(3) 0.8584(4) 0.5807(4) 0.0313(15) Uani 1 1 d . . . . .
H55 H 0.813898 0.853791 0.542077 0.038 Uiso 1 1 calc R . . . .
C24 C 0.8704(3) 0.6947(4) 0.2063(4) 0.0377(17) Uani 1 1 d . . . . .
H24 H 0.886708 0.735481 0.170358 0.045 Uiso 1 1 calc R . . . .
C59 C 0.7792(3) 0.9347(4) 0.6324(4) 0.0330(16) Uani 1 1 d . . . . .
H59 H 0.802276 0.989050 0.633858 0.040 Uiso 1 1 calc R . . . .
C51 C 0.7704(3) 0.3998(4) 0.6886(4) 0.0299(14) Uani 1 1 d . . . . .
H51 H 0.739833 0.392537 0.723682 0.036 Uiso 1 1 calc R . . . .
C11 C 0.5281(3) 0.2017(4) 0.5409(4) 0.0398(18) Uani 1 1 d . . . . .
H11A H 0.566831 0.180786 0.525999 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.499625 0.154026 0.528002 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.527401 0.212624 0.594961 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.9068(3) 0.6419(5) 0.2534(4) 0.0392(17) Uani 1 1 d . . . . .
H25 H 0.947560 0.648227 0.249041 0.047 Uiso 1 1 calc R . . . .
C10 C 0.5096(3) 0.2724(5) 0.4133(4) 0.0447(19) Uani 1 1 d . . . . .
H10A H 0.501305 0.329962 0.386290 0.067 Uiso 1 1 calc GR . . . .
H10B H 0.478654 0.227534 0.403803 0.067 Uiso 1 1 calc GR . . . .
H10C H 0.546586 0.246988 0.396022 0.067 Uiso 1 1 calc GR . . . .
N7 N 0.4533(5) 1.1556(7) 0.2431(6) 0.115(4) Uani 1 1 d . . . . .
C54 C 0.4785(6) 1.1007(8) 0.2027(7) 0.097(4) Uani 1 1 d . . . . .
C53 C 0.5111(6) 1.0354(8) 0.1540(8) 0.132(5) Uani 1 1 d . . . . .
H53A H 0.533005 1.070454 0.116576 0.198 Uiso 1 1 calc GR . . . .
H53B H 0.483843 0.993851 0.128679 0.198 Uiso 1 1 calc GR . . . .
H53C H 0.537845 0.998860 0.184605 0.198 Uiso 1 1 calc GR . . . .
C36 C 0.5518(6) 0.9441(9) 0.4508(10) 0.050(4) Uani 0.554(12) 1 d D . P A 1
H36A H 0.525899 0.896251 0.430970 0.076 Uiso 0.554(12) 1 calc GR . P A 1
H36B H 0.532614 1.004490 0.447970 0.076 Uiso 0.554(12) 1 calc GR . P A 1
H36C H 0.561164 0.930019 0.503029 0.076 Uiso 0.554(12) 1 calc GR . P A 1
C37 C 0.5878(6) 0.9903(8) 0.3231(6) 0.043(4) Uani 0.554(12) 1 d D . P A 1
H37A H 0.621330 0.991546 0.289515 0.064 Uiso 0.554(12) 1 calc GR . P A 1
H37B H 0.573346 1.053426 0.330366 0.064 Uiso 0.554(12) 1 calc GR . P A 1
H37C H 0.557257 0.951940 0.301096 0.064 Uiso 0.554(12) 1 calc GR . P A 1
C38 C 0.6526(5) 1.0128(8) 0.4350(10) 0.054(5) Uani 0.554(12) 1 d D . P A 1
H38A H 0.661593 0.996794 0.486992 0.080 Uiso 0.554(12) 1 calc GR . P A 1
H38B H 0.637668 1.076270 0.432828 0.080 Uiso 0.554(12) 1 calc GR . P A 1
H38C H 0.687864 1.008325 0.404685 0.080 Uiso 0.554(12) 1 calc GR . P A 1
C38A C 0.6181(8) 0.9630(10) 0.4954(7) 0.045(5) Uani 0.446(12) 1 d D . P A 2
H38D H 0.595307 0.918078 0.524061 0.067 Uiso 0.446(12) 1 calc GR . P A 2
H38E H 0.606220 1.025877 0.508983 0.067 Uiso 0.446(12) 1 calc GR . P A 2
H38F H 0.659309 0.954752 0.506874 0.067 Uiso 0.446(12) 1 calc GR . P A 2
C37A C 0.6474(7) 1.0172(10) 0.3672(11) 0.053(6) Uani 0.446(12) 1 d D . P A 2
H37D H 0.685890 1.013823 0.389959 0.080 Uiso 0.446(12) 1 calc GR . P A 2
H37E H 0.631509 1.079531 0.373943 0.080 Uiso 0.446(12) 1 calc GR . P A 2
H37F H 0.650282 1.003359 0.313637 0.080 Uiso 0.446(12) 1 calc GR . P A 2
C36A C 0.5444(6) 0.9630(11) 0.3915(13) 0.050(5) Uani 0.446(12) 1 d D . P A 2
H36D H 0.535748 0.955089 0.338209 0.075 Uiso 0.446(12) 1 calc GR . P A 2
H36E H 0.534424 1.026096 0.406903 0.075 Uiso 0.446(12) 1 calc GR . P A 2
H36F H 0.521586 0.918581 0.420724 0.075 Uiso 0.446(12) 1 calc GR . 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 O2 1.921(4) . ?
Co1 O1 1.922(4) . ?
Co1 N1 1.894(5) . ?
Co1 N4 1.888(4) . ?
Co1 N6 1.930(5) . ?
Co1 N3 1.930(5) . ?
Co2 C58 2.028(6) . ?
Co2 C61 2.030(6) . ?
Co2 C62 2.025(6) . ?
Co2 C60 2.023(6) . ?
Co2 C64 2.038(6) . ?
Co2 C57 2.033(7) . ?
Co2 C56 2.024(6) . ?
Co2 C63 2.034(6) . ?
Co2 C55 2.022(6) . ?
Co2 C59 2.022(6) . ?
O2 C27 1.337(6) . ?
O1 C1 1.343(6) . ?
N1 C15 1.336(6) . ?
N1 C14 1.416(7) . ?
N4 C40 1.416(7) . ?
N4 C41 1.331(7) . ?
N2 N3 1.292(6) . ?
N2 C20 1.359(7) . ?
N6 N5 1.294(6) . ?
N6 C47 1.448(7) . ?
N5 C46 1.366(7) . ?
N3 C21 1.435(7) . ?
C27 C40 1.404(8) . ?
C27 C28 1.408(7) . ?
C46 C45 1.421(8) . ?
C46 C41 1.445(8) . ?
C26 C21 1.394(8) . ?
C26 C25 1.396(9) . ?
C40 C39 1.391(7) . ?
C28 C33 1.390(8) . ?
C28 C29 1.537(8) . ?
C20 C15 1.442(8) . ?
C20 C19 1.411(8) . ?
C3 C2 1.539(8) . ?
C3 C5 1.538(8) . ?
C3 C6 1.531(8) . ?
C3 C4 1.535(8) . ?
C9 C8 1.540(8) . ?
C9 C12 1.532(8) . ?
C9 C11 1.521(9) . ?
C9 C10 1.533(9) . ?
C33 C34 1.399(8) . ?
C1 C2 1.405(8) . ?
C1 C14 1.402(8) . ?
C8 C7 1.390(8) . ?
C8 C13 1.373(8) . ?
C7 C2 1.395(8) . ?
C16 C15 1.442(8) . ?
C16 C17 1.363(8) . ?
C47 C48 1.387(8) . ?
C47 C52 1.375(8) . ?
C48 C49 1.375(9) . ?
C45 C44 1.357(8) . ?
C41 C42 1.425(8) . ?
C49 C50 1.385(9) . ?
C58 C57 1.420(9) . ?
C58 C59 1.401(9) . ?
C31 C29 1.540(8) . ?
C19 C18 1.358(8) . ?
C61 C62 1.418(9) . ?
C61 C60 1.419(9) . ?
C14 C13 1.389(8) . ?
C42 C43 1.352(8) . ?
C29 C32 1.531(8) . ?
C29 C30 1.537(8) . ?
C62 C63 1.408(9) . ?
C44 C43 1.413(9) . ?
C60 C64 1.403(9) . ?
C21 C22 1.382(8) . ?
C22 C23 1.393(8) . ?
C64 C63 1.413(8) . ?
C57 C56 1.400(9) . ?
C23 C24 1.390(9) . ?
C52 C51 1.385(9) . ?
C56 C55 1.413(9) . ?
C17 C18 1.410(10) . ?
C39 C34 1.386(8) . ?
C34 C35 1.531(7) . ?
C50 C51 1.370(8) . ?
C35 C36 1.493(12) . ?
C35 C37 1.620(11) . ?
C35 C38 1.490(11) . ?
C35 C38A 1.624(12) . ?
C35 C37A 1.503(14) . ?
C35 C36A 1.462(13) . ?
C55 C59 1.418(9) . ?
C24 C25 1.384(9) . ?
N7 C54 1.194(13) . ?
C54 C53 1.459(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 87.34(15) . . ?
O2 Co1 N6 174.71(18) . . ?
O2 Co1 N3 91.99(18) . . ?
O1 Co1 N6 91.79(19) . . ?
O1 Co1 N3 175.63(18) . . ?
N1 Co1 O2 88.92(17) . . ?
N1 Co1 O1 84.60(18) . . ?
N1 Co1 N6 96.19(19) . . ?
N1 Co1 N3 91.1(2) . . ?
N4 Co1 O2 84.82(17) . . ?
N4 Co1 O1 89.41(18) . . ?
N4 Co1 N1 171.53(19) . . ?
N4 Co1 N6 89.96(19) . . ?
N4 Co1 N3 94.8(2) . . ?
N6 Co1 N3 89.26(19) . . ?
C58 Co2 C61 167.5(3) . . ?
C58 Co2 C64 117.9(3) . . ?
C58 Co2 C57 40.9(2) . . ?
C58 Co2 C63 108.7(3) . . ?
C61 Co2 C64 68.6(3) . . ?
C61 Co2 C57 150.1(3) . . ?
C61 Co2 C63 68.5(3) . . ?
C62 Co2 C58 129.1(3) . . ?
C62 Co2 C61 41.0(3) . . ?
C62 Co2 C64 68.5(3) . . ?
C62 Co2 C57 167.8(3) . . ?
C62 Co2 C63 40.6(2) . . ?
C60 Co2 C58 150.6(3) . . ?
C60 Co2 C61 41.0(2) . . ?
C60 Co2 C62 68.7(3) . . ?
C60 Co2 C64 40.4(3) . . ?
C60 Co2 C57 117.1(3) . . ?
C60 Co2 C56 107.8(3) . . ?
C60 Co2 C63 68.2(3) . . ?
C57 Co2 C64 108.3(3) . . ?
C57 Co2 C63 129.5(3) . . ?
C56 Co2 C58 68.5(3) . . ?
C56 Co2 C61 117.0(3) . . ?
C56 Co2 C62 150.6(3) . . ?
C56 Co2 C64 128.7(3) . . ?
C56 Co2 C57 40.4(3) . . ?
C56 Co2 C63 167.3(3) . . ?
C63 Co2 C64 40.6(2) . . ?
C55 Co2 C58 68.5(3) . . ?
C55 Co2 C61 107.6(3) . . ?
C55 Co2 C62 117.3(3) . . ?
C55 Co2 C60 128.8(3) . . ?
C55 Co2 C64 167.0(3) . . ?
C55 Co2 C57 68.4(3) . . ?
C55 Co2 C56 40.9(3) . . ?
C55 Co2 C63 150.9(2) . . ?
C59 Co2 C58 40.5(3) . . ?
C59 Co2 C61 129.0(3) . . ?
C59 Co2 C62 108.1(3) . . ?
C59 Co2 C60 167.7(3) . . ?
C59 Co2 C64 150.8(3) . . ?
C59 Co2 C57 68.5(3) . . ?
C59 Co2 C56 68.8(3) . . ?
C59 Co2 C63 117.7(3) . . ?
C59 Co2 C55 41.0(2) . . ?
C27 O2 Co1 108.7(3) . . ?
C1 O1 Co1 108.9(3) . . ?
C15 N1 Co1 125.9(4) . . ?
C15 N1 C14 125.1(5) . . ?
C14 N1 Co1 108.9(3) . . ?
C40 N4 Co1 108.6(3) . . ?
C41 N4 Co1 125.4(4) . . ?
C41 N4 C40 125.4(5) . . ?
N3 N2 C20 123.1(5) . . ?
N5 N6 Co1 127.2(4) . . ?
N5 N6 C47 110.3(4) . . ?
C47 N6 Co1 122.3(4) . . ?
N6 N5 C46 121.2(5) . . ?
N2 N3 Co1 126.4(4) . . ?
N2 N3 C21 110.9(5) . . ?
C21 N3 Co1 122.5(4) . . ?
O2 C27 C40 117.2(5) . . ?
O2 C27 C28 123.3(5) . . ?
C40 C27 C28 119.5(5) . . ?
N5 C46 C45 113.4(5) . . ?
N5 C46 C41 126.8(5) . . ?
C45 C46 C41 119.4(5) . . ?
C21 C26 C25 118.2(6) . . ?
C27 C40 N4 112.8(5) . . ?
C39 C40 N4 126.2(5) . . ?
C39 C40 C27 120.6(5) . . ?
C27 C28 C29 120.5(5) . . ?
C33 C28 C27 117.2(5) . . ?
C33 C28 C29 122.3(5) . . ?
N2 C20 C15 126.6(5) . . ?
N2 C20 C19 114.1(5) . . ?
C19 C20 C15 118.9(5) . . ?
C5 C3 C2 110.2(5) . . ?
C6 C3 C2 108.5(5) . . ?
C6 C3 C5 110.4(5) . . ?
C6 C3 C4 107.5(5) . . ?
C4 C3 C2 112.5(5) . . ?
C4 C3 C5 107.8(5) . . ?
C12 C9 C8 112.2(5) . . ?
C12 C9 C10 107.6(5) . . ?
C11 C9 C8 110.8(5) . . ?
C11 C9 C12 107.9(5) . . ?
C11 C9 C10 108.9(6) . . ?
C10 C9 C8 109.4(5) . . ?
C28 C33 C34 124.0(6) . . ?
O1 C1 C2 123.3(5) . . ?
O1 C1 C14 117.1(5) . . ?
C14 C1 C2 119.6(5) . . ?
C7 C8 C9 122.5(5) . . ?
C13 C8 C9 120.5(5) . . ?
C13 C8 C7 117.1(5) . . ?
C8 C7 C2 123.7(5) . . ?
C17 C16 C15 120.0(6) . . ?
C48 C47 N6 120.4(5) . . ?
C52 C47 N6 120.0(5) . . ?
C52 C47 C48 119.7(6) . . ?
C49 C48 C47 120.0(6) . . ?
C44 C45 C46 121.6(6) . . ?
N4 C41 C46 119.4(5) . . ?
N4 C41 C42 124.5(5) . . ?
C42 C41 C46 116.1(5) . . ?
C48 C49 C50 120.6(6) . . ?
N1 C15 C20 119.9(5) . . ?
N1 C15 C16 123.0(5) . . ?
C16 C15 C20 117.1(5) . . ?
C57 C58 Co2 69.7(4) . . ?
C59 C58 Co2 69.5(4) . . ?
C59 C58 C57 108.1(6) . . ?
C18 C19 C20 122.9(6) . . ?
C62 C61 Co2 69.3(3) . . ?
C62 C61 C60 107.2(6) . . ?
C60 C61 Co2 69.3(4) . . ?
C1 C2 C3 121.0(5) . . ?
C7 C2 C3 121.7(5) . . ?
C7 C2 C1 117.2(5) . . ?
C1 C14 N1 112.9(5) . . ?
C13 C14 N1 126.8(5) . . ?
C13 C14 C1 119.9(5) . . ?
C43 C42 C41 122.6(6) . . ?
C28 C29 C31 107.6(5) . . ?
C32 C29 C28 112.5(5) . . ?
C32 C29 C31 107.6(5) . . ?
C32 C29 C30 108.8(5) . . ?
C30 C29 C28 110.8(5) . . ?
C30 C29 C31 109.5(5) . . ?
C61 C62 Co2 69.7(4) . . ?
C63 C62 Co2 70.1(4) . . ?
C63 C62 C61 108.1(6) . . ?
C45 C44 C43 119.4(6) . . ?
C61 C60 Co2 69.8(4) . . ?
C64 C60 Co2 70.4(4) . . ?
C64 C60 C61 108.7(6) . . ?
C42 C43 C44 120.8(6) . . ?
C26 C21 N3 119.2(5) . . ?
C22 C21 N3 120.0(5) . . ?
C22 C21 C26 120.8(6) . . ?
C21 C22 C23 120.3(6) . . ?
C8 C13 C14 121.8(5) . . ?
C60 C64 Co2 69.2(4) . . ?
C60 C64 C63 107.8(6) . . ?
C63 C64 Co2 69.5(3) . . ?
C58 C57 Co2 69.4(4) . . ?
C56 C57 Co2 69.5(4) . . ?
C56 C57 C58 107.9(6) . . ?
C24 C23 C22 119.6(6) . . ?
C47 C52 C51 119.8(6) . . ?
C57 C56 Co2 70.2(4) . . ?
C57 C56 C55 108.3(6) . . ?
C55 C56 Co2 69.5(4) . . ?
C16 C17 C18 122.9(6) . . ?
C34 C39 C40 120.9(5) . . ?
C33 C34 C35 121.1(6) . . ?
C39 C34 C33 117.2(5) . . ?
C39 C34 C35 121.8(5) . . ?
C51 C50 C49 119.0(6) . . ?
C34 C35 C37 107.0(6) . . ?
C34 C35 C38A 104.7(7) . . ?
C36 C35 C34 110.2(6) . . ?
C36 C35 C37 104.9(9) . . ?
C38 C35 C34 115.2(7) . . ?
C38 C35 C36 113.6(10) . . ?
C38 C35 C37 105.0(9) . . ?
C37A C35 C34 110.5(8) . . ?
C37A C35 C38A 103.9(10) . . ?
C36A C35 C34 115.9(8) . . ?
C36A C35 C38A 106.2(11) . . ?
C36A C35 C37A 114.3(11) . . ?
C19 C18 C17 117.9(6) . . ?
C62 C63 Co2 69.3(4) . . ?
C62 C63 C64 108.3(6) . . ?
C64 C63 Co2 69.8(3) . . ?
C56 C55 Co2 69.6(4) . . ?
C56 C55 C59 107.6(6) . . ?
C59 C55 Co2 69.5(4) . . ?
C25 C24 C23 119.5(6) . . ?
C58 C59 Co2 70.0(4) . . ?
C58 C59 C55 108.0(6) . . ?
C55 C59 Co2 69.5(4) . . ?
C50 C51 C52 120.9(6) . . ?
C24 C25 C26 121.5(6) . . ?
N7 C54 C53 178.0(15) . . ?

_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_10janc
_database_code_depnum_ccdc_archive 'CCDC 1567091'
_audit_update_record             
;
2017-08-06 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-08-04
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_chemical_formula_moiety         'C52 Co N6 O2, 3(F2 P0.33)'
_chemical_formula_sum            'C52 H58 Co F6 N6 O2 P'
_chemical_formula_weight         1002.98
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           ' R 3 -2"c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x+y,y,z+1/2
5 x,x-y,z+1/2
6 -y,-x,z+1/2
7 x+1/3,y+2/3,z+2/3
8 -y+1/3,x-y+2/3,z+2/3
9 -x+y+1/3,-x+2/3,z+2/3
10 -x+y+1/3,y+2/3,z+7/6
11 x+1/3,x-y+2/3,z+7/6
12 -y+1/3,-x+2/3,z+7/6
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 -x+y+2/3,y+1/3,z+5/6
17 x+2/3,x-y+1/3,z+5/6
18 -y+2/3,-x+1/3,z+5/6

_symmetry_Int_Tables_number      161
_cell_length_a                   31.315(3)
_cell_length_b                   31.315(3)
_cell_length_c                   29.732(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     25250(5)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    4223
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.10
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.4941
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.1872
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             9444.9368
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.1233
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53813
_diffrn_reflns_theta_full        26.3720
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.03
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.755
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.514
_reflns_limit_h_max              33
_reflns_limit_h_min              -33
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              37
_reflns_limit_l_min              -20
_reflns_number_gt                6646
_reflns_number_total             8681
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.8397
_refine_diff_density_min         -0.6463
_refine_diff_density_rms         0.1031
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             10.0182
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0419
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    98
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8681
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.0389
_refine_ls_shift/su_max          0.0070
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1409P)²+5.9575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2197
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4aa-F3a \\sim F4aa-F1a \\sim F4aa-F2a \\sim F3a-F1a \\sim F3a-F2a
 with sigma of 0.04
 F4aa-F1a \\sim F4aa-F2a
 with sigma of 0.04
 P1a-F4aa \\sim P1a-F3a \\sim P1a-F1a \\sim P1a-F2a
 with sigma of 0.02
 F4-F1 \\sim F4-F2 \\sim F4-F3 \\sim F4-F5 \\sim F6-F1 \\sim F6-F2 \\sim F6-F3
\\sim F6-F5 \\sim F1-F3 \\sim F1-F5
 \\sim F2-F3 \\sim F2-F5
 with sigma of 0.04
 P1-F4 \\sim P1-F6 \\sim P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C23 \\sim C24: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C49 \\sim C50: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C48 \\sim C47: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(F4a) = Uanis(F4aa)
Uanis(F4a) = Uanis(F3a)
Uanis(F6) = Uanis(F1)
Uanis(C4) = Uanis(C5) = Uanis(C6) = Uanis(C3) = Uanis(C37) = Uanis(C36) =
Uanis(C38) = Uanis(C35)
Uanis(F1) = Uanis(F5)
4. Rigid body (RIGU) restrains
 F2a, P1a, F4aa, F3a, F1a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3a, F2a, P1a, F4aa, F1a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1a, F4aa, F1a, F2a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F4a)=1-FVAR(1)
 Sof(F3a)=FVAR(1)
 Fixed Sof: P1(0.66667) F4(0.66667) F6(0.66667) F1(0.66667) F2(0.66667)
 F3(0.66667) F5(0.66667) F4aa(0.3333)
6.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C44(H44), C42(H42), C43(H43), C33(H33), C45(H45),
 C23(H23), C48(H48), C16(H16), C17(H17), C39(H39), C22(H22), C13(H13), C26(H26),
  C7(H7), C49(H49), C24(H24), C52(H52), C51(H51), C50(H50), C25(H25)
6.b Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C4(H4a,H4b,H4c), C32(H32a,H32b,H32c), C31(H31a,H31b,
 H31c), C5(H5a,H5b,H5c), C10(H10a,H10b,H10c), C6(H6a,H6b,H6c), C12(H12a,H12b,
 H12c), C38(H38a,H38b,H38c), C11(H11a,H11b,H11c), C36(H36a,H36b,H36c), C37(H37a,
 H37b,H37c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co01 Co 0.56501(3) 0.45159(3) 0.44331(4) 0.0268(2) Uani 1.000000 1 . . . .
P1a P 0.666666666667 0.333333333333 0.45416(12) 0.0461(8) Uani 1.000000 3 DS TU
P .
O1 O 0.57112(14) 0.51172(15) 0.46675(15) 0.0290(9) Uani 1.000000 1 . . . .
O2 O 0.50725(15) 0.44494(15) 0.41410(16) 0.0334(10) Uani 1.000000 1 . . . .
P1 P 0.52608(18) 0.4378(2) 0.69796(16) 0.0834(13) Uani 0.666670 1 D . . .
N2 N 0.53629(18) 0.34876(19) 0.44397(19) 0.0323(12) Uani 1.000000 1 . . . .
N5 N 0.66714(18) 0.47712(18) 0.45143(19) 0.0300(11) Uani 1.000000 1 . . . .
N1 N 0.52619(18) 0.42177(18) 0.49476(18) 0.0280(11) Uani 1.000000 1 . . . .
C34 C 0.5588(2) 0.5586(2) 0.3223(2) 0.0279(13) Uani 1.000000 1 . . . .
N4 N 0.59841(17) 0.48688(18) 0.39176(17) 0.0269(11) Uani 1.000000 1 . . . .
C19 C 0.5235(3) 0.3045(3) 0.5116(3) 0.0406(16) Uani 1.000000 1 . . . .
H19 H 0.5264(3) 0.2807(3) 0.4942(3) 0.0487(19) Uiso 1.000000 1 R . . .
N6 N 0.62677(17) 0.46552(17) 0.47141(18) 0.0258(10) Uani 1.000000 1 . . . .
N3 N 0.55115(18) 0.38778(17) 0.42207(18) 0.0278(11) Uani 1.000000 1 . . . .
C18 C 0.5146(3) 0.2971(3) 0.5566(3) 0.0431(17) Uani 1.000000 1 . . . .
H18 H 0.5120(3) 0.2685(3) 0.5705(3) 0.052(2) Uiso 1.000000 1 R . . .
C44 C 0.7276(3) 0.4943(3) 0.3440(3) 0.0465(18) Uani 1.000000 1 . . . .
H44 H 0.7564(3) 0.4950(3) 0.3330(3) 0.056(2) Uiso 1.000000 1 R . . .
C47 C 0.6309(2) 0.4621(2) 0.5194(2) 0.0337(14) Uani 1.000000 1 . U . .
C3 C 0.5539(3) 0.5903(3) 0.4974(3) 0.0538(7) Uani 1.000000 1 . . . .
C42 C 0.6548(2) 0.4989(2) 0.3300(2) 0.0358(14) Uani 1.000000 1 . . . .
H42 H 0.6343(2) 0.5031(2) 0.3090(2) 0.0430(17) Uiso 1.000000 1 R . . .
C43 C 0.6980(3) 0.5009(3) 0.3151(3) 0.0425(17) Uani 1.000000 1 . . . .
H43 H 0.7068(3) 0.5069(3) 0.2843(3) 0.051(2) Uiso 1.000000 1 R . . .
C33 C 0.5072(2) 0.5298(2) 0.3329(2) 0.0349(14) Uani 1.000000 1 . . . .
H33 H 0.4852(2) 0.5377(2) 0.3180(2) 0.0418(17) Uiso 1.000000 1 R . . .
C30 C 0.4220(3) 0.4655(3) 0.4214(3) 0.050(2) Uani 1.000000 1 . . . .
H30a H 0.3865(3) 0.4468(16) 0.4274(5) 0.075(3) Uiso 1.000000 1 GR . . .
H30b H 0.4389(16) 0.4526(18) 0.4399(3) 0.075(3) Uiso 1.000000 1 GR . . .
H30c H 0.4347(18) 0.5003(4) 0.4287(5) 0.075(3) Uiso 1.000000 1 GR . . .
C45 C 0.7162(2) 0.4865(3) 0.3894(3) 0.0397(16) Uani 1.000000 1 . . . .
H45 H 0.7377(2) 0.4833(3) 0.4099(3) 0.0476(19) Uiso 1.000000 1 R . . .
C41 C 0.6413(2) 0.4910(2) 0.3748(2) 0.0268(12) Uani 1.000000 1 . . . .
C23 C 0.5989(4) 0.3628(3) 0.3178(3) 0.061(2) Uani 1.000000 1 . U . .
H23 H 0.6241(4) 0.3558(3) 0.3097(3) 0.074(3) Uiso 1.000000 1 R . . .
C4 C 0.6081(3) 0.6101(3) 0.5107(3) 0.0538(7) Uani 1.000000 1 . . . .
H4a H 0.6099(4) 0.603(2) 0.5425(6) 0.0807(11) Uiso 1.000000 1 GR . . .
H4b H 0.6222(7) 0.5943(17) 0.4921(14) 0.0807(11) Uiso 1.000000 1 GR . . .
H4c H 0.6269(6) 0.6458(4) 0.506(2) 0.0807(11) Uiso 1.000000 1 GR . . .
C2 C 0.5231(2) 0.5366(2) 0.5102(2) 0.0331(14) Uani 1.000000 1 . . . .
C20 C 0.5285(2) 0.3476(2) 0.4905(2) 0.0332(14) Uani 1.000000 1 . . . .
C8 C 0.4538(2) 0.4700(2) 0.5512(2) 0.0313(14) Uani 1.000000 1 . . . .
C32 C 0.4127(2) 0.4064(3) 0.3601(3) 0.048(2) Uani 1.000000 1 . . . .
H32a H 0.4245(18) 0.3918(7) 0.3824(11) 0.072(3) Uiso 1.000000 1 GR . . .
H32b H 0.3765(2) 0.3882(5) 0.360(2) 0.072(3) Uiso 1.000000 1 GR . . .
H32c H 0.4252(18) 0.4047(3) 0.3303(9) 0.072(3) Uiso 1.000000 1 GR . . .
C31 C 0.4024(3) 0.4785(3) 0.3425(3) 0.049(2) Uani 1.000000 1 . . . .
H31a H 0.3670(3) 0.4574(13) 0.3477(15) 0.074(3) Uiso 1.000000 1 GR . . .
H31b H 0.4124(16) 0.5126(8) 0.3501(13) 0.074(3) Uiso 1.000000 1 GR . . .
H31c H 0.4098(16) 0.477(2) 0.3107(3) 0.074(3) Uiso 1.000000 1 GR . . .
C29 C 0.4313(2) 0.4608(3) 0.3723(3) 0.0394(16) Uani 1.000000 1 . . . .
C15 C 0.5211(2) 0.3813(2) 0.5157(2) 0.0286(13) Uani 1.000000 1 . . . .
C48 C 0.6449(3) 0.4297(3) 0.5370(3) 0.0449(18) Uani 1.000000 1 . U . .
H48 H 0.6527(3) 0.4108(3) 0.5172(3) 0.054(2) Uiso 1.000000 1 R . . .
C16 C 0.5125(2) 0.3723(2) 0.5622(2) 0.0348(14) Uani 1.000000 1 . . . .
H16 H 0.5086(2) 0.3951(2) 0.5803(2) 0.0418(17) Uiso 1.000000 1 R . . .
C40 C 0.5715(2) 0.5046(2) 0.3706(2) 0.0325(14) Uani 1.000000 1 . . . .
C17 C 0.5095(2) 0.3311(3) 0.5819(3) 0.0408(16) Uani 1.000000 1 . . . .
H17 H 0.5038(2) 0.3260(3) 0.6134(3) 0.0490(19) Uiso 1.000000 1 R . . .
C1 C 0.5350(2) 0.5010(2) 0.4937(2) 0.0286(12) Uani 1.000000 1 . . . .
C35 C 0.5774(3) 0.6037(3) 0.2916(3) 0.0538(7) Uani 1.000000 1 . . . .
C14 C 0.5082(2) 0.4519(2) 0.5106(2) 0.0301(13) Uani 1.000000 1 . . . .
C39 C 0.5901(3) 0.5450(2) 0.3409(2) 0.0349(14) Uani 1.000000 1 . . . .
H39 H 0.6243(3) 0.5628(2) 0.3339(2) 0.0418(17) Uiso 1.000000 1 R . . .
C22 C 0.5920(3) 0.3693(3) 0.3623(3) 0.0421(17) Uani 1.000000 1 . . . .
H22 H 0.6119(3) 0.3660(3) 0.3845(3) 0.051(2) Uiso 1.000000 1 R . . .
C5 C 0.5518(3) 0.5968(3) 0.4473(3) 0.0538(7) Uani 1.000000 1 . . . .
H5a H 0.5755(16) 0.6310(6) 0.4391(4) 0.0807(11) Uiso 1.000000 1 GR . . .
H5b H 0.560(2) 0.5745(16) 0.4314(3) 0.0807(11) Uiso 1.000000 1 GR . . .
H5c H 0.5185(7) 0.589(2) 0.4390(4) 0.0807(11) Uiso 1.000000 1 GR . . .
C10 C 0.4161(4) 0.4890(4) 0.6191(3) 0.071(3) Uani 1.000000 1 . . . .
H10a H 0.4461(16) 0.494(2) 0.6341(15) 0.107(4) Uiso 1.000000 1 GR . . .
H10b H 0.421(3) 0.5208(10) 0.6089(4) 0.107(4) Uiso 1.000000 1 GR . . .
H10c H 0.3884(12) 0.4739(13) 0.6402(12) 0.107(4) Uiso 1.000000 1 GR . . .
C13 C 0.4665(3) 0.4355(2) 0.5382(2) 0.0377(15) Uani 1.000000 1 . . . .
H13 H 0.4479(3) 0.4021(2) 0.5476(2) 0.0452(18) Uiso 1.000000 1 R . . .
C46 C 0.6716(2) 0.4834(2) 0.4051(3) 0.0353(15) Uani 1.000000 1 . . . .
C9 C 0.4049(3) 0.4539(3) 0.5774(3) 0.0464(18) Uani 1.000000 1 . . . .
C26 C 0.5257(3) 0.3833(3) 0.3429(3) 0.0501(19) Uani 1.000000 1 . . . .
H26 H 0.5006(3) 0.3901(3) 0.3518(3) 0.060(2) Uiso 1.000000 1 R . . .
C7 C 0.4823(2) 0.5195(2) 0.5380(3) 0.0393(16) Uani 1.000000 1 . . . .
H7 H 0.4731(2) 0.5424(2) 0.5486(3) 0.0471(19) Uiso 1.000000 1 R . . .
C49 C 0.6474(3) 0.4248(3) 0.5823(3) 0.055(2) Uani 1.000000 1 . U . .
H49 H 0.6553(3) 0.4014(3) 0.5942(3) 0.067(3) Uiso 1.000000 1 R . . .
C28 C 0.4880(2) 0.4921(2) 0.3628(3) 0.0373(15) Uani 1.000000 1 . . . .
C6 C 0.5375(3) 0.6232(3) 0.5203(3) 0.0538(7) Uani 1.000000 1 . . . .
H6a H 0.537(2) 0.6191(17) 0.5529(3) 0.0807(11) Uiso 1.000000 1 GR . . .
H6b H 0.5603(13) 0.6577(3) 0.5124(17) 0.0807(11) Uiso 1.000000 1 GR . . .
H6c H 0.5042(9) 0.6140(15) 0.5101(16) 0.0807(11) Uiso 1.000000 1 GR . . .
C24 C 0.5704(4) 0.3660(3) 0.2851(3) 0.064(3) Uani 1.000000 1 . U . .
H24 H 0.5756(4) 0.3618(3) 0.2543(3) 0.076(3) Uiso 1.000000 1 R . . .
C52 C 0.6207(2) 0.4902(3) 0.5485(3) 0.0413(17) Uani 1.000000 1 . . . .
H52 H 0.6103(2) 0.5117(3) 0.5369(3) 0.050(2) Uiso 1.000000 1 R . . .
C12 C 0.3838(3) 0.4016(3) 0.5980(4) 0.069(3) Uani 1.000000 1 . . . .
H12a H 0.372(2) 0.3771(4) 0.5739(4) 0.104(4) Uiso 1.000000 1 GR . . .
H12b H 0.4095(9) 0.4001(9) 0.615(2) 0.104(4) Uiso 1.000000 1 GR . . .
H12c H 0.3560(18) 0.3946(11) 0.618(2) 0.104(4) Uiso 1.000000 1 GR . . .
C51 C 0.6256(3) 0.4872(3) 0.5941(3) 0.0458(18) Uani 1.000000 1 . . . .
H51 H 0.6202(3) 0.5076(3) 0.6141(3) 0.055(2) Uiso 1.000000 1 R . . .
C50 C 0.6385(3) 0.4535(4) 0.6101(3) 0.065(3) Uani 1.000000 1 . U . .
H50 H 0.6411(3) 0.4507(4) 0.6417(3) 0.078(3) Uiso 1.000000 1 R . . .
C21 C 0.5576(2) 0.3804(2) 0.3749(2) 0.0337(14) Uani 1.000000 1 . . . .
C38 C 0.5847(3) 0.6466(3) 0.3232(3) 0.0538(7) Uani 1.000000 1 . . . .
H38a H 0.5575(13) 0.6344(6) 0.3448(14) 0.0807(11) Uiso 1.000000 1 GR . . .
H38b H 0.6160(12) 0.6594(16) 0.3394(16) 0.0807(11) Uiso 1.000000 1 GR . . .
H38c H 0.585(2) 0.6731(10) 0.3051(4) 0.0807(11) Uiso 1.000000 1 GR . . .
C11 C 0.3674(3) 0.4543(4) 0.5461(4) 0.068(3) Uani 1.000000 1 . . . .
H11a H 0.3796(12) 0.4878(7) 0.5347(19) 0.103(4) Uiso 1.000000 1 GR . . .
H11b H 0.362(2) 0.432(2) 0.5208(13) 0.103(4) Uiso 1.000000 1 GR . . .
H11c H 0.3364(8) 0.443(3) 0.5623(7) 0.103(4) Uiso 1.000000 1 GR . . .
C36 C 0.5387(3) 0.5987(3) 0.2583(3) 0.0538(7) Uani 1.000000 1 . . . .
H36a H 0.5347(16) 0.5748(16) 0.2350(11) 0.0807(11) Uiso 1.000000 1 GR . . .
H36b H 0.5073(6) 0.587(2) 0.2739(5) 0.0807(11) Uiso 1.000000 1 GR . . .
H36c H 0.5491(10) 0.6307(6) 0.2443(15) 0.0807(11) Uiso 1.000000 1 GR . . .
C27 C 0.5212(2) 0.4795(2) 0.3839(2) 0.0330(14) Uani 1.000000 1 . . . .
C25 C 0.5325(4) 0.3759(3) 0.2980(3) 0.066(3) Uani 1.000000 1 . . . .
H25 H 0.5115(4) 0.3774(3) 0.2757(3) 0.079(3) Uiso 1.000000 1 R . . .
C37 C 0.6278(3) 0.6196(3) 0.2727(3) 0.0538(7) Uani 1.000000 1 . . . .
H37a H 0.6487(7) 0.618(2) 0.2963(6) 0.0807(11) Uiso 1.000000 1 GR . . .
H37b H 0.6249(4) 0.5979(15) 0.2478(14) 0.0807(11) Uiso 1.000000 1 GR . . .
H37c H 0.6427(10) 0.6537(9) 0.262(2) 0.0807(11) Uiso 1.000000 1 GR . . .
F4 F 0.5228(4) 0.4005(4) 0.6621(4) 0.102(3) Uani 0.666670 1 D . . .
F6 F 0.5336(5) 0.4739(5) 0.7412(3) 0.121(3) Uani 0.666670 1 D . . .
F1 F 0.5246(5) 0.4673(5) 0.6605(4) 0.121(3) Uani 0.666670 1 D . . .
F2 F 0.5178(5) 0.3996(4) 0.7346(3) 0.121(4) Uani 0.666670 1 D . . .
F3 F 0.5810(4) 0.4597(6) 0.7011(4) 0.135(5) Uani 0.666670 1 D . . .
F5 F 0.4686(4) 0.4152(5) 0.6944(4) 0.121(3) Uani 0.666670 1 D . . .
F1a F 0.666666666667 0.333333333333 0.4008(3) 0.058(2) Uani 1.000000 3 DS TU P
.
F2a F 0.666666666667 0.333333333333 0.5079(3) 0.081(3) Uani 1.000000 3 DS TU P
.
F3a F 0.6775(5) 0.2912(4) 0.4573(3) 0.073(2) Uani 0.597(9) 1 D U . 1
F4aa F 0.6116(6) 0.2903(6) 0.4487(5) 0.073(2) Uani 0.333300 1 D U . .
F4a F 0.6333(7) 0.2718(5) 0.4512(4) 0.073(2) Uani 0.403(9) 1 . . . 2


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
Co01 O1 1.926(4) . ?
Co01 O2 1.922(4) . ?
Co01 N1 1.885(5) . ?
Co01 N4 1.873(5) . ?
Co01 N6 1.946(5) . ?
Co01 N3 1.927(5) . ?
P1a F1a 1.587(8) . ?
P1a F2a 1.598(9) . ?
P1a F3a 1.523(8) 3_665 ?
P1a F3a 1.523(8) . ?
P1a F3a 1.523(8) 2_655 ?
P1a F4aa 1.579(15) 3_665 ?
P1a F4aa 1.579(15) 2_655 ?
P1a F4aa 1.579(15) . ?
P1a F4a 1.672(15) 2_655 ?
P1a F4a 1.672(15) 3_665 ?
P1a F4a 1.672(15) . ?
O1 C1 1.286(7) . ?
O2 C27 1.302(8) . ?
P1 F4 1.548(10) . ?
P1 F6 1.648(11) . ?
P1 F1 1.461(11) . ?
P1 F2 1.542(10) . ?
P1 F3 1.502(11) . ?
P1 F5 1.574(11) . ?
N2 N3 1.251(7) . ?
N2 C20 1.401(9) . ?
N5 N6 1.274(7) . ?
N5 C46 1.390(9) . ?
N1 C15 1.349(8) . ?
N1 C14 1.401(8) . ?
C34 C33 1.438(8) . ?
C34 C35 1.531(10) . ?
C34 C39 1.366(9) . ?
N4 C41 1.380(8) . ?
N4 C40 1.373(8) . ?
C19 C18 1.362(11) . ?
C19 C20 1.423(9) . ?
N6 C47 1.441(9) . ?
N3 C21 1.452(8) . ?
C18 C17 1.378(11) . ?
C44 C43 1.351(11) . ?
C44 C45 1.388(11) . ?
C47 C48 1.392(10) . ?
C47 C52 1.380(10) . ?
C3 C4 1.540(12) . ?
C3 C2 1.511(10) . ?
C3 C5 1.508(13) . ?
C3 C6 1.525(12) . ?
C42 C43 1.396(9) . ?
C42 C41 1.380(10) . ?
C33 C28 1.355(10) . ?
C30 C29 1.508(12) . ?
C45 C46 1.427(9) . ?
C41 C46 1.412(9) . ?
C23 C22 1.373(12) . ?
C23 C24 1.359(14) . ?
C2 C1 1.427(9) . ?
C2 C7 1.385(9) . ?
C20 C15 1.405(9) . ?
C8 C13 1.381(9) . ?
C8 C9 1.560(9) . ?
C8 C7 1.403(9) . ?
C32 C29 1.542(11) . ?
C31 C29 1.552(10) . ?
C29 C28 1.567(9) . ?
C15 C16 1.410(10) . ?
C48 C49 1.363(12) . ?
C16 C17 1.377(10) . ?
C40 C39 1.407(9) . ?
C40 C27 1.421(9) . ?
C1 C14 1.422(9) . ?
C35 C38 1.558(12) . ?
C35 C36 1.510(12) . ?
C35 C37 1.508(12) . ?
C14 C13 1.404(9) . ?
C22 C21 1.339(10) . ?
C10 C9 1.573(12) . ?
C9 C12 1.555(11) . ?
C9 C11 1.504(13) . ?
C26 C21 1.413(10) . ?
C26 C25 1.390(13) . ?
C49 C50 1.351(14) . ?
C28 C27 1.428(10) . ?
C24 C25 1.419(15) . ?
C52 C51 1.370(11) . ?
C51 C50 1.389(13) . ?
F3a F4aa 1.009(16) 2_655 ?
F4aa F4a 1.09(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co01 O1 84.10(18) . . ?
N1 Co01 O1 85.1(2) . . ?
N1 Co01 O2 88.5(2) . . ?
N4 Co01 O1 88.1(2) . . ?
N4 Co01 O2 84.9(2) . . ?
N4 Co01 N1 171.0(2) . . ?
N6 Co01 O1 91.36(19) . . ?
N6 Co01 O2 174.09(19) . . ?
N6 Co01 N1 94.9(2) . . ?
N6 Co01 N4 91.1(2) . . ?
N3 Co01 O1 173.44(19) . . ?
N3 Co01 O2 91.6(2) . . ?
N3 Co01 N1 89.8(2) . . ?
N3 Co01 N4 96.5(2) . . ?
N3 Co01 N6 93.2(2) . . ?
F2a P1a F1a 180.0 . . ?
F3a P1a F3a 119.6(3) . 2_655 ?
F3a P1a F3a 119.6(3) 3_665 2_655 ?
F3a P1a F3a 119.6(3) 3_665 . ?
F4aa P1a F1a 84.0(5) 3_665 . ?
F4aa P1a F1a 84.0(5) 2_655 . ?
F4aa P1a F1a 84.0(5) . . ?
F4aa P1a F2a 96.0(5) 3_665 . ?
F4aa P1a F2a 96.0(5) 2_655 . ?
F4aa P1a F2a 96.0(5) . . ?
F4aa P1a F4aa 118.9(3) . 3_665 ?
F4aa P1a F4aa 118.9(3) 2_655 3_665 ?
F4aa P1a F4aa 118.9(3) 2_655 . ?
F4a P1a F4a 119.73(5) . 2_655 ?
F4a P1a F4a 119.73(5) 3_665 . ?
F4a P1a F4a 119.7 3_665 2_655 ?
C1 O1 Co01 109.0(4) . . ?
C27 O2 Co01 108.4(4) . . ?
F6 P1 F4 171.0(7) . . ?
F1 P1 F4 86.7(7) . . ?
F1 P1 F6 101.5(7) . . ?
F2 P1 F4 88.7(6) . . ?
F2 P1 F6 83.8(6) . . ?
F2 P1 F1 169.3(8) . . ?
F3 P1 F4 90.9(7) . . ?
F3 P1 F6 84.3(7) . . ?
F3 P1 F1 98.6(8) . . ?
F3 P1 F2 91.1(8) . . ?
F5 P1 F4 89.1(6) . . ?
F5 P1 F6 95.8(6) . . ?
F5 P1 F1 80.9(7) . . ?
F5 P1 F2 89.3(7) . . ?
F5 P1 F3 179.5(8) . . ?
C20 N2 N3 121.0(5) . . ?
C46 N5 N6 121.2(5) . . ?
C15 N1 Co01 125.7(4) . . ?
C14 N1 Co01 108.4(4) . . ?
C14 N1 C15 125.6(5) . . ?
C35 C34 C33 119.9(6) . . ?
C39 C34 C33 118.2(6) . . ?
C39 C34 C35 121.9(6) . . ?
C41 N4 Co01 125.8(4) . . ?
C40 N4 Co01 109.9(4) . . ?
C40 N4 C41 124.1(5) . . ?
C20 C19 C18 120.9(7) . . ?
N5 N6 Co01 126.7(4) . . ?
C47 N6 Co01 121.7(4) . . ?
C47 N6 N5 111.6(5) . . ?
N2 N3 Co01 128.5(4) . . ?
C21 N3 Co01 120.3(4) . . ?
C21 N3 N2 111.1(5) . . ?
C17 C18 C19 119.8(6) . . ?
C45 C44 C43 120.6(7) . . ?
C48 C47 N6 119.9(6) . . ?
C52 C47 N6 121.1(6) . . ?
C52 C47 C48 119.0(7) . . ?
C2 C3 C4 110.2(6) . . ?
C5 C3 C4 108.4(7) . . ?
C5 C3 C2 110.7(7) . . ?
C6 C3 C4 106.9(7) . . ?
C6 C3 C2 113.4(7) . . ?
C6 C3 C5 107.1(7) . . ?
C41 C42 C43 121.0(7) . . ?
C42 C43 C44 121.1(7) . . ?
C28 C33 C34 124.0(6) . . ?
C46 C45 C44 119.0(7) . . ?
C42 C41 N4 124.4(6) . . ?
C46 C41 N4 117.1(6) . . ?
C46 C41 C42 118.3(6) . . ?
C24 C23 C22 121.4(9) . . ?
C1 C2 C3 120.8(6) . . ?
C7 C2 C3 122.2(6) . . ?
C7 C2 C1 117.0(6) . . ?
C19 C20 N2 113.4(6) . . ?
C15 C20 N2 126.7(6) . . ?
C15 C20 C19 119.6(6) . . ?
C9 C8 C13 120.5(5) . . ?
C7 C8 C13 120.8(6) . . ?
C7 C8 C9 118.4(5) . . ?
C32 C29 C30 110.6(6) . . ?
C31 C29 C30 110.0(6) . . ?
C31 C29 C32 107.1(6) . . ?
C28 C29 C30 109.0(6) . . ?
C28 C29 C32 109.4(6) . . ?
C28 C29 C31 110.7(6) . . ?
C20 C15 N1 118.3(6) . . ?
C16 C15 N1 124.1(6) . . ?
C16 C15 C20 117.4(6) . . ?
C49 C48 C47 120.8(8) . . ?
C17 C16 C15 121.5(6) . . ?
C39 C40 N4 126.1(6) . . ?
C27 C40 N4 112.5(5) . . ?
C27 C40 C39 121.3(6) . . ?
C16 C17 C18 120.7(7) . . ?
C2 C1 O1 123.2(6) . . ?
C14 C1 O1 118.0(5) . . ?
C14 C1 C2 118.6(6) . . ?
C38 C35 C34 105.2(7) . . ?
C36 C35 C34 112.3(7) . . ?
C36 C35 C38 104.5(7) . . ?
C37 C35 C34 112.2(7) . . ?
C37 C35 C38 105.1(7) . . ?
C37 C35 C36 116.2(8) . . ?
C1 C14 N1 112.9(5) . . ?
C13 C14 N1 124.2(6) . . ?
C13 C14 C1 122.8(6) . . ?
C40 C39 C34 119.6(6) . . ?
C21 C22 C23 121.0(8) . . ?
C14 C13 C8 117.1(6) . . ?
C45 C46 N5 111.0(6) . . ?
C41 C46 N5 128.9(6) . . ?
C41 C46 C45 119.9(6) . . ?
C10 C9 C8 109.1(7) . . ?
C12 C9 C8 111.6(6) . . ?
C12 C9 C10 104.6(8) . . ?
C11 C9 C8 109.4(7) . . ?
C11 C9 C10 112.7(7) . . ?
C11 C9 C12 109.3(8) . . ?
C25 C26 C21 117.6(9) . . ?
C8 C7 C2 123.3(6) . . ?
C50 C49 C48 119.1(8) . . ?
C29 C28 C33 122.3(6) . . ?
C27 C28 C33 117.5(6) . . ?
C27 C28 C29 120.1(6) . . ?
C25 C24 C23 118.3(8) . . ?
C51 C52 C47 120.5(8) . . ?
C50 C51 C52 118.4(8) . . ?
C51 C50 C49 122.0(8) . . ?
C22 C21 N3 120.3(6) . . ?
C26 C21 N3 118.7(6) . . ?
C26 C21 C22 121.0(7) . . ?
C40 C27 O2 118.1(6) . . ?
C28 C27 O2 123.0(6) . . ?
C28 C27 C40 118.8(6) . . ?
C24 C25 C26 120.8(9) . . ?
F4aa F3a P1a 74.1(10) 2_655 3_665 ?
F4aa F4a P1a 65.8(10) . 3_665 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.356 349.6 64.6 ?
2 0.000 0.000 0.856 349.6 64.2 ?
3 0.069 0.312 0.026 145.2 57.1 ?
4 -0.090 0.265 0.359 145.2 57.1 ?
5 0.021 0.424 0.692 145.2 57.1 ?
6 0.021 0.598 0.192 145.2 57.2 ?
7 -0.090 0.645 0.859 145.2 57.2 ?
8 0.069 0.757 0.526 145.2 57.2 ?
9 0.333 0.667 0.022 349.6 64.6 ?
10 0.333 0.667 0.522 349.6 64.2 ?
11 0.243 0.312 0.526 145.2 57.2 ?
12 0.243 0.931 0.026 145.2 57.1 ?
13 0.355 0.090 0.359 145.2 57.1 ?
14 0.355 0.265 0.859 145.2 57.2 ?
15 0.402 0.424 0.192 145.2 57.2 ?
16 0.402 0.979 0.692 145.2 57.1 ?
17 0.667 0.333 0.689 349.6 64.6 ?
18 0.667 0.333 0.189 349.6 64.2 ?
19 0.576 0.598 0.692 145.2 57.1 ?
20 0.576 0.979 0.192 145.2 57.2 ?
21 0.688 0.757 0.026 145.2 57.1 ?
22 0.688 0.931 0.526 145.2 57.2 ?
23 0.735 0.090 0.859 145.2 57.2 ?
24 0.735 0.645 0.359 145.2 57.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
P1a F1a 1 3
P1a F2a 1 3
P1a F3a 1 3
P1a F4aa 1 3
P1 F4 1 5
P1 F6 1 5
P1 F1 1 5
P1 F2 1 5
P1 F3 1 5
P1 F5 1 5
F4 F1 1 4
F4 F2 1 4
F4 F3 1 4
F4 F5 1 4
F6 F1 1 4
F6 F2 1 4
F6 F3 1 4
F6 F5 1 4
F1 F3 1 4
F1 F5 1 4
F2 F3 1 4
F2 F5 1 4
F3a F1a 1 1
F3a F2a 1 1
F4aa F1a 1 2
F4aa F1a 1 1
F4aa F2a 1 2
F4aa F2a 1 1
F4aa F3a 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0400 2.1906 0.1067 0.1698
2 0.0400 2.2398 0.1206 0.1206
3 0.0200 1.5717 0.0290 0.0489
4 0.0400 2.1854 0.1177 0.2265
5 0.0200 1.5459 0.0583 0.1025

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C47 C48 0.0400
C23 C24 0.0400
C49 C50 0.0400

