# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_220719_phometerpycoclo4_drumeoh_110k
_database_code_depnum_ccdc_archive 'CCDC 2289952'
loop_
_audit_author_name
_audit_author_address
'Hikaru Zenno'
;Kumamoto University
Japan
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C44 H34 Co N6 O2, 2(Cl O4), 1.5(C H4 O)'
_chemical_formula_sum            'C45.5 H40 Cl2 Co N6 O11.5'
_chemical_formula_weight         984.696
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 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Co 0.35001 0.97719 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   18.5673(4)
_cell_length_b                   14.9013(3)
_cell_length_c                   16.1628(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.196(2)
_cell_angle_gamma                90
_cell_volume                     4335.31(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13517
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.7360
_cell_measurement_theta_min      2.6710
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             2036.007
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30148
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9991
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.57
_diffrn_ambient_temperature      110.00
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  -7.00   0.50   10.89    --   -7.90 -57.00 -30.00   96
  2  ω    -41.00   1.00   0.50   10.89    --   -7.90 -57.00  90.00   84
  3  ω     21.00  86.00   0.50   10.89    --    8.68  19.00-120.00  130
  4  ω      3.00  55.00   0.50   10.89    --    8.68  57.00 -60.00  104
  5  ω    -15.00  30.00   0.50   10.89    --    8.68 -77.00 120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                7196
_reflns_number_total             8866
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.9246
_refine_diff_density_min         -0.6024
_refine_diff_density_rms         0.0940
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             7.9305
_refine_ls_goodness_of_fit_ref   1.0230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    83
_refine_ls_number_parameters     656
_refine_ls_number_reflns         8866
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.0140
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²+3.7235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1225
_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, All O(H) groups
2. Restrained distances
 Cl1-O8 \\sim Cl1a-O8a
 with sigma of 0.02
 Cl1-O10 \\sim Cl1a-O10a
 with sigma of 0.02
 Cl1-O7 \\sim Cl1a-O7a
 with sigma of 0.02
 Cl1-O9 \\sim Cl1a-O9a
 with sigma of 0.02
 O8-O10 \\sim O8a-O10a
 with sigma of 0.04
 O8-O7 \\sim O8a-O7a
 with sigma of 0.04
 O8-O9 \\sim O8a-O9a
 with sigma of 0.04
 O10-O7 \\sim O10a-O7a
 with sigma of 0.04
 O10-O9 \\sim O10a-O9a
 with sigma of 0.04
 O7-O9 \\sim O7a-O9a
 with sigma of 0.04
 O8a-O10a \\sim O8a-O7a \\sim O8a-O9a \\sim O10a-O7a \\sim O10a-O9a \\sim
O7a-O9a
 with sigma of 0.002
 Cl1a-O8a \\sim Cl1a-O10a \\sim Cl1a-O7a \\sim Cl1a-O9a
 with sigma of 0.001
 O8-O10 \\sim O8-O7 \\sim O8-O9 \\sim O10-O7 \\sim O10-O9 \\sim O7-O9
 with sigma of 0.002
 Cl1-O8 \\sim Cl1-O10 \\sim Cl1-O7 \\sim Cl1-O9
 with sigma of 0.001
 O45-C12 \\sim O45a-C12a
 with sigma of 0.02
 O45a-C12a \\sim O45-C12
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
O45a \\sim C12a: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C12 \\sim O45: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Rigid body (RIGU) restrains
 O45, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O8, Cl1, O10, O7, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1a, O8a, O10a, O7a, O9a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8a, Cl1a, O10a, O7a, O9a
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O8a)=Sof(Cl1a)=Sof(O10a)=Sof(O7a)=Sof(O9a)=1-FVAR(1)
 Sof(Cl1)=Sof(O8)=Sof(O10)=Sof(O7)=Sof(O9)=FVAR(1)
 Fixed Sof: O45(0.32) H45(0.32) C12(0.32) H12a(0.32) H12b(0.32) H12c(0.32)
 O45a(0.18) H45a(0.18) C12a(0.18) H12d(0.18) H12e(0.18) H12f(0.18)
6.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C9(H9), C31(H31), C4(H4), C13(H13), C36(H36), C7(H7), C37(H37),
 C34(H34), C23(H23), C43(H43), C24(H24), C40(H40), C15(H15), C47(H47), C20(H20),
  C42(H42), C39(H39), C2(H2), C3(H3), C25(H25), C21(H21), C14(H14), C1(H1),
 C35(H35), C26(H26), C18(H18), C17(H17)
6.b Idealised Me refined as rotating group:
 C44(H44a,H44b,H44c), C22(H22a,H22b,H22c), C46(H46a,H46b,H46c), C12(H12a,H12b,
 H12c), C12a(H12d,H12e,H12f)
6.c Idealised tetrahedral OH refined as rotating group:
 O11(H11), O45(H45), O45a(H45a)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co1 Co 0.242731(17) 0.62627(2) 0.243490(19) 0.01636(10) Uani 1.000000 . . . .
Cl2 Cl 1.02033(3) 0.58382(4) 0.67076(4) 0.02293(15) Uani 1.000000 . . . .
Cl1 Cl 0.45488(6) 0.77247(7) 0.04298(6) 0.0258(3) Uani 0.786(3) D U P 1
O2 O 0.81625(9) 0.64687(12) 0.40175(11) 0.0239(4) Uani 1.000000 . . . .
O1 O -0.32989(9) 0.62239(12) 0.03510(12) 0.0267(4) Uani 1.000000 . . . .
O5 O 1.03169(10) 0.66416(13) 0.62656(12) 0.0311(4) Uani 1.000000 . . . .
O3 O 0.94248(10) 0.56921(13) 0.66347(12) 0.0317(4) Uani 1.000000 . . . .
O6 O 1.05893(10) 0.59155(14) 0.76011(11) 0.0323(4) Uani 1.000000 . . . .
N4 N 0.26464(10) 0.76367(13) 0.23600(11) 0.0165(4) Uani 1.000000 . . . .
N5 N 0.34860(11) 0.62711(12) 0.28141(12) 0.0163(4) Uani 1.000000 . . . .
N1 N 0.23322(11) 0.60956(13) 0.11428(12) 0.0175(4) Uani 1.000000 . . . .
O11 O 0.95385(11) 0.60781(13) 0.86475(12) 0.0321(4) Uani 1.000000 . . . .
H11 H 0.9785(16) 0.5849(5) 0.8329(15) 0.0482(7) Uiso 1.000000 GR . . .
N3 N 0.21263(11) 0.64429(13) 0.35645(13) 0.0183(4) Uani 1.000000 . . . .
N2 N 0.13815(11) 0.62337(12) 0.20333(12) 0.0163(4) Uani 1.000000 . . . .
O4 O 1.05108(11) 0.50785(13) 0.63497(13) 0.0362(5) Uani 1.000000 . . . .
N6 N 0.26280(10) 0.49086(13) 0.27746(12) 0.0188(4) Uani 1.000000 . . . .
C5 C 0.16161(12) 0.60913(15) 0.06735(14) 0.0162(5) Uani 1.000000 . . . .
C10 C 0.09491(13) 0.62826(15) 0.25929(14) 0.0171(5) Uani 1.000000 . . . .
C11 C 0.13827(12) 0.63713(15) 0.34867(15) 0.0169(5) Uani 1.000000 . . . .
C29 C 0.46356(13) 0.70395(15) 0.29660(14) 0.0170(5) Uani 1.000000 . . . .
H29 H 0.48941(13) 0.75787(15) 0.29147(14) 0.0204(6) Uiso 1.000000 R . . .
C9 C 0.01829(13) 0.62624(15) 0.23195(15) 0.0184(5) Uani 1.000000 . . . .
H9 H -0.01103(13) 0.62946(15) 0.27248(15) 0.0221(6) Uiso 1.000000 R . . .
C28 C 0.38660(12) 0.70353(15) 0.27754(14) 0.0161(5) Uani 1.000000 . . . .
C31 C 0.46278(13) 0.54747(15) 0.33074(14) 0.0177(5) Uani 1.000000 . . . .
H31 H 0.48796(13) 0.49317(15) 0.35054(14) 0.0212(6) Uiso 1.000000 R . . .
O8 O 0.46690(14) 0.86295(10) 0.01939(16) 0.0419(8) Uani 0.786(3) D U P 1
C30 C 0.50314(13) 0.62509(15) 0.32337(14) 0.0169(5) Uani 1.000000 . . . .
C6 C 0.10638(13) 0.61475(15) 0.11882(14) 0.0164(5) Uani 1.000000 . . . .
C4 C 0.14330(13) 0.60508(16) -0.02142(15) 0.0189(5) Uani 1.000000 . . . .
H4 H 0.09282(13) 0.60477(16) -0.05279(15) 0.0226(6) Uiso 1.000000 R . . .
C27 C 0.33814(12) 0.78301(16) 0.25480(14) 0.0167(5) Uani 1.000000 . . . .
C33 C 0.33580(12) 0.47407(15) 0.31381(14) 0.0174(5) Uani 1.000000 . . . .
C13 C 0.15490(14) 0.64936(17) 0.49956(16) 0.0240(5) Uani 1.000000 . . . .
H13 H 0.13530(14) 0.65061(17) 0.54860(16) 0.0288(6) Uiso 1.000000 R . . .
C32 C 0.38575(13) 0.55034(15) 0.30894(14) 0.0168(5) Uani 1.000000 . . . .
C41 C 0.74101(12) 0.63676(15) 0.38727(15) 0.0180(5) Uani 1.000000 . . . .
C38 C 0.58539(13) 0.62609(15) 0.34428(14) 0.0164(5) Uani 1.000000 . . . .
C36 C 0.23298(14) 0.34593(17) 0.32351(16) 0.0225(5) Uani 1.000000 . . . .
H36 H 0.19623(14) 0.30266(17) 0.32689(16) 0.0270(6) Uiso 1.000000 R . . .
C7 C 0.02981(13) 0.61240(15) 0.08790(15) 0.0176(5) Uani 1.000000 . . . .
H7 H 0.00860(13) 0.60605(15) 0.02842(15) 0.0211(6) Uiso 1.000000 R . . .
C37 C 0.21300(13) 0.42707(17) 0.28241(15) 0.0218(5) Uani 1.000000 . . . .
H37 H 0.16201(13) 0.43799(17) 0.25671(15) 0.0261(6) Uiso 1.000000 R . . .
C34 C 0.35965(13) 0.39381(16) 0.35432(16) 0.0215(5) Uani 1.000000 . . . .
H34 H 0.41103(13) 0.38335(16) 0.37814(16) 0.0258(6) Uiso 1.000000 R . . .
O10 O 0.52337(9) 0.73345(15) 0.08955(15) 0.0416(7) Uani 0.786(3) D U P 1
C23 C 0.21573(13) 0.83167(17) 0.21880(14) 0.0193(5) Uani 1.000000 . . . .
H23 H 0.16415(13) 0.81833(17) 0.20640(14) 0.0232(6) Uiso 1.000000 R . . .
C8 C -0.01638(13) 0.61946(15) 0.14481(15) 0.0173(5) Uani 1.000000 . . . .
C43 C 0.62772(13) 0.57979(16) 0.41453(15) 0.0195(5) Uani 1.000000 . . . .
H43 H 0.60341(13) 0.54392(16) 0.44803(15) 0.0234(6) Uiso 1.000000 R . . .
C24 C 0.23770(14) 0.92069(17) 0.21846(15) 0.0219(5) Uani 1.000000 . . . .
H24 H 0.20190(14) 0.96741(17) 0.20529(15) 0.0263(6) Uiso 1.000000 R . . .
C40 C 0.69952(13) 0.68228(16) 0.31624(15) 0.0192(5) Uani 1.000000 . . . .
H40 H 0.72412(13) 0.71696(16) 0.28216(15) 0.0231(6) Uiso 1.000000 R . . .
C15 C 0.25737(13) 0.65533(16) 0.43460(15) 0.0212(5) Uani 1.000000 . . . .
H15 H 0.30934(13) 0.66077(16) 0.44027(15) 0.0254(6) Uiso 1.000000 R . . .
C19 C -0.25418(13) 0.62355(15) 0.05574(16) 0.0211(5) Uani 1.000000 . . . .
C47 C 0.10821(13) 0.63778(17) 0.41887(15) 0.0210(5) Uani 1.000000 . . . .
H47 H 0.05626(13) 0.63040(17) 0.41201(15) 0.0252(6) Uiso 1.000000 R . . .
C20 C -0.22065(13) 0.60485(16) 0.14120(16) 0.0211(5) Uani 1.000000 . . . .
H20 H -0.25070(13) 0.59297(16) 0.17980(16) 0.0253(6) Uiso 1.000000 R . . .
C42 C 0.70490(13) 0.58516(16) 0.43646(15) 0.0205(5) Uani 1.000000 . . . .
H42 H 0.73283(13) 0.55368(16) 0.48489(15) 0.0246(6) Uiso 1.000000 R . . .
C39 C 0.62271(13) 0.67746(15) 0.29481(14) 0.0183(5) Uani 1.000000 . . . .
H39 H 0.59502(13) 0.70907(15) 0.24634(14) 0.0219(6) Uiso 1.000000 R . . .
C2 C 0.27318(14) 0.60127(17) -0.01580(17) 0.0244(5) Uani 1.000000 . . . .
H2 H 0.31283(14) 0.59819(17) -0.04331(17) 0.0293(6) Uiso 1.000000 R . . .
C3 C 0.20019(14) 0.60149(17) -0.06314(16) 0.0227(5) Uani 1.000000 . . . .
H3 H 0.18914(14) 0.59920(17) -0.12369(16) 0.0273(6) Uiso 1.000000 R . . .
C25 C 0.31297(14) 0.93989(17) 0.23774(16) 0.0241(5) Uani 1.000000 . . . .
H25 H 0.32946(14) 1.00028(17) 0.23826(16) 0.0289(6) Uiso 1.000000 R . . .
C21 C -0.14422(13) 0.60349(16) 0.17008(15) 0.0195(5) Uani 1.000000 . . . .
H21 H -0.12226(13) 0.59098(16) 0.22846(15) 0.0234(6) Uiso 1.000000 R . . .
C14 C 0.23061(14) 0.65910(17) 0.50748(15) 0.0236(5) Uani 1.000000 . . . .
H14 H 0.26357(14) 0.66819(17) 0.56190(15) 0.0283(6) Uiso 1.000000 R . . .
C16 C -0.09858(13) 0.62033(15) 0.11431(15) 0.0191(5) Uani 1.000000 . . . .
C1 C 0.28757(14) 0.60561(16) 0.07244(16) 0.0225(5) Uani 1.000000 . . . .
H1 H 0.33778(14) 0.60581(16) 0.10467(16) 0.0269(6) Uiso 1.000000 R . . .
C35 C 0.30759(14) 0.32888(17) 0.35967(16) 0.0233(5) Uani 1.000000 . . . .
H35 H 0.32271(14) 0.27349(17) 0.38768(16) 0.0280(6) Uiso 1.000000 R . . .
C26 C 0.36406(13) 0.87053(16) 0.25627(16) 0.0217(5) Uani 1.000000 . . . .
H26 H 0.41586(13) 0.88262(16) 0.26973(16) 0.0260(6) Uiso 1.000000 R . . .
O7 O 0.42496(13) 0.72061(14) -0.03260(11) 0.0427(7) Uani 0.786(3) D U P 1
C44 C 0.86118(14) 0.61158(19) 0.48033(17) 0.0280(6) Uani 1.000000 . . . .
H44a H 0.8568(8) 0.5460(2) 0.4802(5) 0.0420(9) Uiso 1.000000 GR . . .
H44b H 0.9132(2) 0.6284(11) 0.4859(6) 0.0420(9) Uiso 1.000000 GR . . .
H44c H 0.8442(7) 0.6363(10) 0.52843(18) 0.0420(9) Uiso 1.000000 GR . . .
C18 C -0.21018(14) 0.64141(18) -0.00039(16) 0.0266(6) Uani 1.000000 . . . .
H18 H -0.23232(14) 0.65504(18) -0.05848(16) 0.0319(7) Uiso 1.000000 R . . .
C17 C -0.13320(14) 0.63913(18) 0.02938(16) 0.0251(6) Uani 1.000000 . . . .
H17 H -0.10330(14) 0.65077(18) -0.00943(16) 0.0302(7) Uiso 1.000000 R . . .
O9 O 0.40219(12) 0.7719(2) 0.09494(14) 0.0541(9) Uani 0.786(3) D U P 1
C22 C -0.36772(15) 0.6471(2) -0.0497(2) 0.0421(8) Uani 1.000000 . . . .
H22a H -0.3563(10) 0.6036(9) -0.0901(2) 0.0632(12) Uiso 1.000000 GR . . .
H22b H -0.42140(17) 0.6478(16) -0.0547(5) 0.0632(12) Uiso 1.000000 GR . . .
H22c H -0.3514(10) 0.7070(7) -0.0625(6) 0.0632(12) Uiso 1.000000 GR . . .
C46 C 0.94186(19) 0.7006(2) 0.8447(2) 0.0403(7) Uani 1.000000 . . . .
H46a H 0.9402(12) 0.7102(3) 0.7843(4) 0.0604(11) Uiso 1.000000 GR . . .
H46b H 0.8946(6) 0.7194(4) 0.8560(13) 0.0604(11) Uiso 1.000000 GR . . .
H46c H 0.9825(7) 0.7359(2) 0.8801(10) 0.0604(11) Uiso 1.000000 GR . . .
O45 O 0.5177(4) 0.5255(5) 0.1104(4) 0.0360(12) Uiso 0.320000 D U P -1
H45 H 0.505(4) 0.476(4) 0.127(4) 0.0540(18) Uiso 0.320000 GR . P -1
C12 C 0.4690(5) 0.5480(6) 0.0281(4) 0.0339(13) Uiso 0.320000 D U P -1
H12a H 0.480(3) 0.508(3) -0.0158(8) 0.051(2) Uiso 0.320000 GR . P -1
H12b H 0.4171(5) 0.540(4) 0.0306(14) 0.051(2) Uiso 0.320000 GR . P -1
H12c H 0.477(3) 0.6105(16) 0.014(2) 0.051(2) Uiso 0.320000 GR . P -1
O8a O 0.5223(4) 0.7519(6) 0.0404(6) 0.050(2) Uani 0.214(3) D U P 2
Cl1a Cl 0.4604(2) 0.7988(3) 0.0616(3) 0.0451(15) Uani 0.214(3) D U P 2
O10a O 0.3974(3) 0.7380(5) 0.0519(6) 0.054(2) Uani 0.214(3) D U P 2
O7a O 0.4391(5) 0.8752(5) 0.0046(5) 0.046(2) Uani 0.214(3) D U P 2
O9a O 0.4824(4) 0.8304(6) 0.1495(4) 0.051(2) Uani 0.214(3) D U P 2
O45a O 0.5011(7) 0.5309(8) 0.1422(7) 0.035(2) Uiso 0.180000 D . P -2
H45a H 0.472(8) 0.575(8) 0.131(3) 0.053(3) Uiso 0.180000 GR . P -2
C12a C 0.5238(9) 0.5045(12) 0.0660(9) 0.037(2) Uiso 0.180000 D . P -2
H12d H 0.492(4) 0.534(6) 0.0162(13) 0.055(3) Uiso 0.180000 GR . P -2
H12e H 0.576(2) 0.522(7) 0.071(3) 0.055(3) Uiso 0.180000 GR . P -2
H12f H 0.519(6) 0.4393(15) 0.059(4) 0.055(3) Uiso 0.180000 GR . P -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
Co1 N4 2.097(2) . y
Co1 N5 1.910(2) . y
Co1 N1 2.067(2) . y
Co1 N3 2.054(2) . y
Co1 N2 1.891(2) . y
Co1 N6 2.100(2) . y
Cl2 O5 1.4360(19) . ?
Cl2 O3 1.4377(18) . ?
Cl2 O6 1.4507(18) . ?
Cl2 O4 1.450(2) . ?
Cl1 O8 1.4336(11) . ?
Cl1 O10 1.4326(11) . ?
Cl1 O7 1.4370(11) . ?
Cl1 O9 1.4370(11) . ?
O2 C41 1.367(3) . ?
O2 C44 1.437(3) . ?
O1 C19 1.363(3) . ?
O1 C22 1.426(3) . ?
N4 C27 1.354(3) . ?
N4 C23 1.343(3) . ?
N5 C28 1.349(3) . ?
N5 C32 1.353(3) . ?
N1 C5 1.360(3) . ?
N1 C1 1.347(3) . ?
O11 H11 0.8400 . ?
O11 C46 1.424(3) . ?
N3 C11 1.360(3) . ?
N3 C15 1.341(3) . ?
N2 C10 1.351(3) . ?
N2 C6 1.355(3) . ?
N6 C33 1.362(3) . ?
N6 C37 1.342(3) . ?
C5 C6 1.473(3) . ?
C5 C4 1.392(3) . ?
C10 C11 1.477(3) . ?
C10 C9 1.383(3) . ?
C11 C47 1.382(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.386(3) . ?
C29 C30 1.397(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.401(3) . ?
C28 C27 1.478(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.399(3) . ?
C31 C32 1.387(3) . ?
C30 C38 1.481(3) . ?
C6 C7 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(4) . ?
C27 C26 1.388(3) . ?
C33 C32 1.481(3) . ?
C33 C34 1.383(3) . ?
C13 H13 0.9500 . ?
C13 C47 1.388(3) . ?
C13 C14 1.388(4) . ?
C41 C40 1.392(3) . ?
C41 C42 1.391(3) . ?
C38 C43 1.395(3) . ?
C38 C39 1.406(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(4) . ?
C36 C35 1.389(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.407(3) . ?
C37 H37 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(4) . ?
C8 C16 1.484(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.392(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(4) . ?
C19 C20 1.397(3) . ?
C19 C18 1.387(4) . ?
C47 H47 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C42 H42 0.9500 . ?
C39 H39 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C2 C1 1.387(4) . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C16 1.403(3) . ?
C14 H14 0.9500 . ?
C16 C17 1.394(3) . ?
C1 H1 0.9500 . ?
C35 H35 0.9500 . ?
C26 H26 0.9500 . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.392(3) . ?
C17 H17 0.9500 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
O45 H45 0.8400 . ?
O45 C12 1.4525(19) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
O8a Cl1a 1.4563(12) . ?
Cl1a O10a 1.4564(12) . ?
Cl1a O7a 1.4566(12) . ?
Cl1a O9a 1.4562(12) . ?
O45a H45a 0.8400 . ?
O45a C12a 1.450(2) . ?
C12a H12d 0.9800 . ?
C12a H12e 0.9800 . ?
C12a H12f 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
N5 Co1 N4 79.23(8) . . y
N1 Co1 N4 91.66(7) . . y
N1 Co1 N5 98.69(8) . . y
N3 Co1 N4 91.29(8) . . y
N3 Co1 N5 101.36(8) . . y
N3 Co1 N1 159.93(8) . . y
N2 Co1 N4 101.53(8) . . y
N2 Co1 N5 178.38(8) . . y
N2 Co1 N1 79.88(8) . . y
N2 Co1 N3 80.08(8) . . y
N6 Co1 N4 158.23(7) . . y
N6 Co1 N5 79.62(8) . . y
N6 Co1 N1 96.56(8) . . y
N6 Co1 N3 87.86(8) . . y
N6 Co1 N2 99.74(8) . . y
O3 Cl2 O5 110.66(11) . . ?
O6 Cl2 O5 109.39(12) . . ?
O6 Cl2 O3 109.57(11) . . ?
O4 Cl2 O5 109.39(12) . . ?
O4 Cl2 O3 109.59(12) . . ?
O4 Cl2 O6 108.20(12) . . ?
O10 Cl1 O8 110.21(13) . . ?
O7 Cl1 O8 109.42(12) . . ?
O7 Cl1 O10 109.68(12) . . ?
O9 Cl1 O8 109.48(13) . . ?
O9 Cl1 O10 109.54(13) . . ?
O9 Cl1 O7 108.49(13) . . ?
C44 O2 C41 117.28(19) . . ?
C22 O1 C19 117.9(2) . . ?
C27 N4 Co1 113.19(15) . . ?
C23 N4 Co1 128.14(16) . . ?
C23 N4 C27 118.6(2) . . ?
C28 N5 Co1 119.96(15) . . ?
C32 N5 Co1 120.09(15) . . ?
C32 N5 C28 119.9(2) . . ?
C5 N1 Co1 113.20(15) . . ?
C1 N1 Co1 128.58(16) . . ?
C1 N1 C5 118.0(2) . . ?
C46 O11 H11 109.5 . . ?
C11 N3 Co1 113.53(15) . . ?
C15 N3 Co1 127.78(17) . . ?
C15 N3 C11 118.5(2) . . ?
C10 N2 Co1 119.86(15) . . ?
C6 N2 Co1 120.33(16) . . ?
C6 N2 C10 119.8(2) . . ?
C33 N6 Co1 112.54(15) . . ?
C37 N6 Co1 127.98(16) . . ?
C37 N6 C33 118.1(2) . . ?
C6 C5 N1 113.93(19) . . ?
C4 C5 N1 122.2(2) . . ?
C4 C5 C6 123.8(2) . . ?
C11 C10 N2 112.9(2) . . ?
C9 C10 N2 121.3(2) . . ?
C9 C10 C11 125.8(2) . . ?
C10 C11 N3 113.3(2) . . ?
C47 C11 N3 121.9(2) . . ?
C47 C11 C10 124.8(2) . . ?
C28 C29 H29 119.99(13) . . ?
C30 C29 H29 119.99(13) . . ?
C30 C29 C28 120.0(2) . . ?
H9 C9 C10 119.81(14) . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.81(14) . . ?
C29 C28 N5 121.1(2) . . ?
C27 C28 N5 113.24(19) . . ?
C27 C28 C29 125.7(2) . . ?
C30 C31 H31 120.22(13) . . ?
C32 C31 H31 120.22(13) . . ?
C32 C31 C30 119.6(2) . . ?
C31 C30 C29 118.0(2) . . ?
C38 C30 C29 119.8(2) . . ?
C38 C30 C31 122.2(2) . . ?
C5 C6 N2 112.6(2) . . ?
C7 C6 N2 121.3(2) . . ?
C7 C6 C5 126.1(2) . . ?
H4 C4 C5 120.65(14) . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.65(14) . . ?
C28 C27 N4 113.8(2) . . ?
C26 C27 N4 122.0(2) . . ?
C26 C27 C28 124.1(2) . . ?
C32 C33 N6 113.96(19) . . ?
C34 C33 N6 122.2(2) . . ?
C34 C33 C32 123.8(2) . . ?
C47 C13 H13 120.50(15) . . ?
C14 C13 H13 120.50(14) . . ?
C14 C13 C47 119.0(2) . . ?
C31 C32 N5 121.3(2) . . ?
C33 C32 N5 113.0(2) . . ?
C33 C32 C31 125.7(2) . . ?
C40 C41 O2 115.0(2) . . ?
C42 C41 O2 125.4(2) . . ?
C42 C41 C40 119.6(2) . . ?
C43 C38 C30 121.6(2) . . ?
C39 C38 C30 120.0(2) . . ?
C39 C38 C43 118.3(2) . . ?
C37 C36 H36 120.54(14) . . ?
C35 C36 H36 120.54(15) . . ?
C35 C36 C37 118.9(2) . . ?
H7 C7 C6 120.07(14) . . ?
C8 C7 C6 119.9(2) . . ?
C8 C7 H7 120.07(13) . . ?
C36 C37 N6 122.6(2) . . ?
H37 C37 N6 118.68(13) . . ?
H37 C37 C36 118.68(14) . . ?
H34 C34 C33 120.45(14) . . ?
C35 C34 C33 119.1(2) . . ?
C35 C34 H34 120.45(14) . . ?
H23 C23 N4 118.76(13) . . ?
C24 C23 N4 122.5(2) . . ?
C24 C23 H23 118.76(14) . . ?
C7 C8 C9 117.3(2) . . ?
C16 C8 C9 121.0(2) . . ?
C16 C8 C7 121.7(2) . . ?
H43 C43 C38 119.38(14) . . ?
C42 C43 C38 121.2(2) . . ?
C42 C43 H43 119.38(14) . . ?
H24 C24 C23 120.73(14) . . ?
C25 C24 C23 118.5(2) . . ?
C25 C24 H24 120.73(14) . . ?
H40 C40 C41 119.71(14) . . ?
C39 C40 C41 120.6(2) . . ?
C39 C40 H40 119.71(13) . . ?
H15 C15 N3 118.77(14) . . ?
C14 C15 N3 122.5(2) . . ?
C14 C15 H15 118.77(14) . . ?
C20 C19 O1 115.0(2) . . ?
C18 C19 O1 125.4(2) . . ?
C18 C19 C20 119.6(2) . . ?
C13 C47 C11 119.2(2) . . ?
H47 C47 C11 120.42(14) . . ?
H47 C47 C13 120.42(15) . . ?
H20 C20 C19 119.70(15) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.70(14) . . ?
C43 C42 C41 119.8(2) . . ?
H42 C42 C41 120.10(13) . . ?
H42 C42 C43 120.10(14) . . ?
C40 C39 C38 120.5(2) . . ?
H39 C39 C38 119.77(13) . . ?
H39 C39 C40 119.77(13) . . ?
C3 C2 H2 120.52(15) . . ?
C1 C2 H2 120.52(15) . . ?
C1 C2 C3 119.0(2) . . ?
C2 C3 C4 119.4(2) . . ?
H3 C3 C4 120.30(14) . . ?
H3 C3 C2 120.30(15) . . ?
H25 C25 C24 120.19(14) . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.19(15) . . ?
H21 C21 C20 119.58(14) . . ?
C16 C21 C20 120.8(2) . . ?
C16 C21 H21 119.58(13) . . ?
C15 C14 C13 118.9(2) . . ?
H14 C14 C13 120.55(14) . . ?
H14 C14 C15 120.55(14) . . ?
C21 C16 C8 121.3(2) . . ?
C17 C16 C8 121.1(2) . . ?
C17 C16 C21 117.6(2) . . ?
C2 C1 N1 122.6(2) . . ?
H1 C1 N1 118.68(13) . . ?
H1 C1 C2 118.68(15) . . ?
C34 C35 C36 119.0(2) . . ?
H35 C35 C36 120.49(15) . . ?
H35 C35 C34 120.49(14) . . ?
C25 C26 C27 118.8(2) . . ?
H26 C26 C27 120.62(14) . . ?
H26 C26 C25 120.62(15) . . ?
H44a C44 O2 109.5 . . ?
H44b C44 O2 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 O2 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
H18 C18 C19 120.38(14) . . ?
C17 C18 C19 119.2(2) . . ?
C17 C18 H18 120.38(15) . . ?
C18 C17 C16 122.1(2) . . ?
H17 C17 C16 118.94(15) . . ?
H17 C17 C18 118.94(15) . . ?
H22a C22 O1 109.5 . . ?
H22b C22 O1 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 O1 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H46a C46 O11 109.5 . . ?
H46b C46 O11 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 O11 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
C12 O45 H45 109.5 . . ?
H12a C12 O45 109.5 . . ?
H12b C12 O45 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 O45 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
O10a Cl1a O8a 109.58(16) . . ?
O7a Cl1a O8a 109.41(16) . . ?
O7a Cl1a O10a 109.39(16) . . ?
O9a Cl1a O8a 109.58(16) . . ?
O9a Cl1a O10a 109.45(16) . . ?
O9a Cl1a O7a 109.41(16) . . ?
C12a O45a H45a 109.5 . . ?
H12d C12a O45a 109.5 . . ?
H12e C12a O45a 109.5 . . ?
H12e C12a H12d 109.5 . . ?
H12f C12a O45a 109.5 . . ?
H12f C12a H12d 109.5 . . ?
H12f C12a H12e 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 N4 C27 C28 -0.80(15) . . . . ?
Co1 N4 C27 C26 -177.76(16) . . . . ?
Co1 N4 C23 C24 177.84(19) . . . . ?
Co1 N5 C28 C29 -173.54(16) . . . . ?
Co1 N5 C28 C27 8.57(17) . . . . ?
Co1 N5 C32 C31 175.08(16) . . . . ?
Co1 N5 C32 C33 -5.82(17) . . . . ?
Co1 N1 C5 C6 -3.73(16) . . . . ?
Co1 N1 C5 C4 175.36(15) . . . . ?
Co1 N1 C1 C2 -174.7(2) . . . . ?
Co1 N3 C11 C10 -6.56(16) . . . . ?
Co1 N3 C11 C47 173.08(16) . . . . ?
Co1 N3 C15 C14 -174.2(2) . . . . ?
Co1 N2 C10 C11 0.99(17) . . . . ?
Co1 N2 C10 C9 -179.95(16) . . . . ?
Co1 N2 C6 C5 -0.40(17) . . . . ?
Co1 N2 C6 C7 179.95(16) . . . . ?
Co1 N6 C33 C32 -9.09(16) . . . . ?
Co1 N6 C33 C34 168.48(16) . . . . ?
Co1 N6 C37 C36 -165.0(2) . . . . ?
O2 C41 C40 C39 -179.94(19) . . . . ?
O2 C41 C42 C43 -179.5(2) . . . . ?
O1 C19 C20 C21 179.6(2) . . . . ?
O1 C19 C18 C17 -179.2(3) . . . . ?
N4 C27 C28 N5 -4.5(2) . . . . ?
N4 C27 C28 C29 177.68(18) . . . . ?
N4 C27 C26 C25 -0.1(3) . . . . ?
N4 C23 C24 C25 -0.9(3) . . . . ?
N5 C28 C29 C30 -2.4(3) . . . . ?
N5 C28 C27 C26 172.3(2) . . . . ?
N5 C32 C31 C30 -0.7(3) . . . . ?
N5 C32 C33 N6 9.8(2) . . . . ?
N5 C32 C33 C34 -167.7(2) . . . . ?
N1 C5 C6 N2 2.8(2) . . . . ?
N1 C5 C6 C7 -177.57(19) . . . . ?
N1 C5 C4 C3 -0.1(3) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
N3 C11 C10 N2 3.9(2) . . . . ?
N3 C11 C10 C9 -175.12(18) . . . . ?
N3 C11 C47 C13 2.4(3) . . . . ?
N3 C15 C14 C13 1.3(3) . . . . ?
N2 C10 C11 C47 -175.73(19) . . . . ?
N2 C10 C9 C8 -0.3(3) . . . . ?
N2 C6 C5 C4 -176.27(19) . . . . ?
N2 C6 C7 C8 0.3(3) . . . . ?
N6 C33 C32 C31 -171.14(19) . . . . ?
N6 C33 C34 C35 -1.3(3) . . . . ?
N6 C37 C36 C35 -1.3(3) . . . . ?
C5 C6 C7 C8 -179.3(2) . . . . ?
C5 C4 C3 C2 0.5(3) . . . . ?
C10 C11 C47 C13 -178.0(2) . . . . ?
C10 C9 C8 C7 1.7(3) . . . . ?
C10 C9 C8 C16 -177.9(2) . . . . ?
C11 C47 C13 C14 -0.6(3) . . . . ?
C29 C28 C27 C26 -5.4(3) . . . . ?
C29 C30 C31 C32 2.0(2) . . . . ?
C29 C30 C38 C43 138.8(2) . . . . ?
C29 C30 C38 C39 -38.6(2) . . . . ?
C9 C8 C7 C6 -1.7(2) . . . . ?
C9 C8 C16 C21 -17.5(3) . . . . ?
C9 C8 C16 C17 161.6(2) . . . . ?
C28 C27 C26 C25 -176.8(2) . . . . ?
C31 C30 C38 C43 -40.1(3) . . . . ?
C31 C30 C38 C39 142.4(2) . . . . ?
C31 C32 C33 C34 11.3(3) . . . . ?
C30 C38 C43 C42 -176.4(2) . . . . ?
C30 C38 C39 C40 176.9(2) . . . . ?
C6 C7 C8 C16 177.9(2) . . . . ?
C4 C3 C2 C1 -0.7(3) . . . . ?
C27 C26 C25 C24 0.1(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C41 C40 C39 C38 -0.3(3) . . . . ?
C41 C42 C43 C38 -0.7(3) . . . . ?
C7 C8 C16 C21 162.9(2) . . . . ?
C7 C8 C16 C17 -18.0(3) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C8 C16 C21 C20 179.7(2) . . . . ?
C8 C16 C17 C18 -179.2(2) . . . . ?
C19 C20 C21 C16 -0.3(3) . . . . ?
C19 C18 C17 C16 -0.7(3) . . . . ?
C20 C21 C16 C17 0.5(3) . . . . ?
C21 C16 C17 C18 -0.0(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Cl1 O8 1 1
Cl1 O8 1 14
Cl1 O10 1 2
Cl1 O10 1 14
Cl1 O7 1 14
Cl1 O7 1 3
Cl1 O9 1 4
Cl1 O9 1 14
O8 O10 1 5
O8 O10 1 13
O8 O7 1 6
O8 O7 1 13
O8 O9 1 7
O8 O9 1 13
O10 O7 1 8
O10 O7 1 13
O10 O9 1 9
O10 O9 1 13
O7 O9 1 10
O7 O9 1 13
O45 C12 1 16
O45 C12 1 15
O8a O10a 1 5
O8a O10a 1 11
O8a O7a 1 6
O8a O7a 1 11
O8a O9a 1 7
O8a O9a 1 11
Cl1a O8a 1 12
Cl1a O8a 1 1
Cl1a O10a 1 12
Cl1a O10a 1 2
Cl1a O7a 1 12
Cl1a O7a 1 3
Cl1a O9a 1 12
Cl1a O9a 1 4
O10a O7a 1 8
O10a O7a 1 11
O10a O9a 1 9
O10a O9a 1 11
O7a O9a 1 11
O7a O9a 1 10
O45a C12a 1 16
O45a C12a 1 15

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 0.0200 1.4450 0.0114 0.0114
2 0.0200 1.4445 0.0119 0.0119
3 0.0200 1.4468 0.0098 0.0098
4 0.0200 1.4466 0.0096 0.0096
5 0.0400 2.3653 0.0145 0.0145
6 0.0400 2.3603 0.0172 0.0172
7 0.0400 2.3619 0.0178 0.0178
8 0.0400 2.3616 0.0156 0.0156
9 0.0400 2.3609 0.0170 0.0170
10 0.0400 2.3549 0.0226 0.0226
11 0.0020 2.3783 0.0011 0.0015
12 0.0010 1.4564 0.0001 0.0002
13 0.0020 2.3434 0.0055 0.0110
14 0.0010 1.4351 0.0020 0.0025
15 0.0200 1.4513 0.0013 0.0013
16 0.0010 1.4513 0.0013 0.0013

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Cl1 O8 0.004000 -0.005498 0.002178 0.000527
Cl1 O10 0.004000 0.001850 -0.005635 -0.004026
Cl1 O7 0.004000 -0.000923 -0.000574 0.001858
Cl1 O9 0.004000 0.002690 0.007851 -0.003030
O8 O10 0.004000 0.013118 0.004858 0.001858
O8 O7 0.004000 -0.010789 -0.018636 0.001106
O8 O9 0.004000 -0.033771 0.012117 -0.004449
O10 O7 0.004000 0.022307 -0.006190 0.001538
O10 O9 0.004000 0.016579 0.034120 -0.002761
O7 O9 0.004000 -0.009017 -0.024738 0.000446
O8a Cl1a 0.001000 0.000428 -0.000698 0.001985
O8a Cl1a 0.004000 0.000428 -0.000698 0.001985
O8a O10a 0.001000 0.006413 -0.001485 -0.000940
O8a O10a 0.004000 0.006413 -0.001485 -0.000940
O8a O7a 0.001000 0.000850 -0.003276 0.002412
O8a O7a 0.004000 0.000850 -0.003276 0.002412
O8a O9a 0.001000 0.005461 -0.001914 -0.001536
O8a O9a 0.004000 0.005461 -0.001914 -0.001536
Cl1a O10a 0.001000 0.000018 0.000432 -0.003418
Cl1a O10a 0.004000 0.000018 0.000432 -0.003418
Cl1a O7a 0.001000 0.000625 0.000594 -0.002103
Cl1a O7a 0.004000 0.000625 0.000594 -0.002103
Cl1a O9a 0.001000 0.000031 -0.002568 -0.001060
Cl1a O9a 0.004000 0.000031 -0.002568 -0.001060
O10a O7a 0.001000 -0.001868 0.003561 0.001789
O10a O7a 0.004000 -0.001868 0.003561 0.001789
O10a O9a 0.001000 -0.002059 -0.007343 0.002237
O10a O9a 0.004000 -0.002059 -0.007343 0.002237
O7a O9a 0.001000 -0.001544 0.000156 -0.002537
O7a O9a 0.004000 -0.001544 0.000156 -0.002537

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O45 C12 0.0010
O45a C12a 0.0010

####################################################################### 
# 
# 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_220905_phometerpycoclo4_273k
_database_code_depnum_ccdc_archive 'CCDC 2289953'
loop_
_audit_author_name
_audit_author_address
'Hikaru Zenno'
;Kumamoto University
Japan
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-12-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H34 Co N6 O2, 2(Cl O4), 1.5(C H4 O)'
_chemical_formula_sum            'C45.50 H40 Cl2 Co N6 O11.50'
_chemical_formula_weight         984.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co Cl'
_chemical_oxdiff_usercomment     273K
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      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                   18.8486(9)
_cell_length_b                   15.2034(7)
_cell_length_c                   16.2749(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.515(5)
_cell_angle_gamma                90
_cell_volume                     4514.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6193
_cell_measurement_temperature    273
_cell_measurement_theta_max      30.4360
_cell_measurement_theta_min      2.5570
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.546
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      273
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -17.00   0.50   10.00    --   -7.82 -19.00 -60.00  134
  2  ω    -29.00   3.00   0.50   10.00    --   -7.82  77.00  60.00   64
  3  ω      4.00  58.00   0.50   10.00    --    8.68  57.00  60.00  108
  4  ω    -15.00  21.00   0.50   10.00    --    8.68 -77.00-150.00   72
  5  ω     29.00  54.00   0.50   10.00    --    8.68  57.00  90.00   50
  6  ω    -49.00 -17.00   0.50   10.00    --    8.68 -19.00 -60.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0284903000
_diffrn_orient_matrix_UB_12      -0.0298834000
_diffrn_orient_matrix_UB_13      -0.0018455000
_diffrn_orient_matrix_UB_21      -0.0260942000
_diffrn_orient_matrix_UB_22      -0.0341900000
_diffrn_orient_matrix_UB_23      -0.0118928000
_diffrn_orient_matrix_UB_31      -0.0041808000
_diffrn_orient_matrix_UB_32      0.0107270000
_diffrn_orient_matrix_UB_33      -0.0433957000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5425
_reflns_number_total             9216
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         9216
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.052
_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)+(0.0834P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1678
_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, All O(H) groups
2. Restrained distances
 H11-O11 = O11-C45
 1.25 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O8A) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O9A)
\\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O7) \\sim Ueq,
Uanis(O10A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(O10A)=Sof(O7A)=Sof(O9A)=Sof(O8A)=Sof(Cl2A)=1-FVAR(1)
 Sof(Cl2)=Sof(O7)=Sof(O8)=Sof(O9)=Sof(O10)=FVAR(1)
 Fixed Sof: C45A(0.32) H45A(0.32) H45B(0.32) H45C(0.32) O11A(0.32) H11A(0.32)
 O11(0.18) H11(0.18) C45(0.18) H45D(0.18) H45E(0.18) H45F(0.18)
 Fixed Uiso: C45A(0.08) O11A(0.08) O11(0.08) C45(0.08)
5.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C9(H9), C20(H20), C29(H29), C7(H7), C40(H40), C21(H21), C43(H43),
 C23(H23), C39(H39), C42(H42), C4(H4), C24(H24), C15(H15), C1(H1), C34(H34),
 C26(H26), C12(H12), C13(H13), C3(H3), C14(H14), C2(H2), C37(H37), C25(H25),
 C36(H36), C18(H18), C35(H35), C17(H17)
5.b Tetrahedral OH refined with riding coordinates:
 O11(H11)
5.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C22(H22A,H22B,H22C), C47(H47A,H47B,H47C), C45A(H45A,H45B,
 H45C), C45(H45D,H45E,H45F)
5.d Idealised tetrahedral OH refined as rotating group:
 O12(H12A), O11A(H11A)
;
_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 0.24132(3) 0.37458(3) 0.24870(3) 0.03536(16) Uani 1 1 d . . . . .
Cl1 Cl 1.01804(5) 0.40736(8) 0.67215(7) 0.0555(3) Uani 1 1 d . . . . .
N4 N 0.26544(16) 0.2392(2) 0.24277(16) 0.0385(7) Uani 1 1 d . . . . .
N5 N 0.34890(16) 0.37419(19) 0.28610(17) 0.0350(7) Uani 1 1 d . . . . .
O2 O 0.81073(14) 0.3614(2) 0.39914(18) 0.0622(8) Uani 1 1 d . . . . .
N1 N 0.22790(16) 0.3908(2) 0.11698(18) 0.0406(7) Uani 1 1 d . . . . .
N2 N 0.13466(16) 0.37876(19) 0.20775(17) 0.0367(7) Uani 1 1 d . . . . .
O1 O -0.32714(15) 0.3742(2) 0.0377(2) 0.0650(9) Uani 1 1 d . . . . .
N6 N 0.26428(16) 0.5079(2) 0.2843(2) 0.0448(8) Uani 1 1 d . . . . .
N3 N 0.20830(17) 0.3548(2) 0.36099(18) 0.0427(8) Uani 1 1 d . . . . .
C10 C 0.09243(19) 0.3730(2) 0.2637(2) 0.0367(8) Uani 1 1 d . . . . .
O3 O 0.94262(17) 0.4236(3) 0.6671(2) 0.0904(12) Uani 1 1 d . . . . .
C28 C 0.38634(19) 0.2993(2) 0.2826(2) 0.0354(8) Uani 1 1 d . . . . .
C31 C 0.46126(19) 0.4525(2) 0.3320(2) 0.0398(9) Uani 1 1 d . . . . .
H31 H 0.4856 0.5049 0.3501 0.048 Uiso 1 1 calc R U . . .
C27 C 0.3384(2) 0.2208(2) 0.2602(2) 0.0368(8) Uani 1 1 d . . . . .
C6 C 0.1029(2) 0.3874(2) 0.1240(2) 0.0372(8) Uani 1 1 d . . . . .
C8 C -0.01781(19) 0.3813(2) 0.1495(2) 0.0386(8) Uani 1 1 d . . . . .
C5 C 0.15713(19) 0.3928(2) 0.0713(2) 0.0371(8) Uani 1 1 d . . . . .
C38 C 0.58250(19) 0.3760(2) 0.3456(2) 0.0379(8) Uani 1 1 d . . . . .
O12 O 0.9516(2) 0.3859(3) 0.8676(2) 0.0854(11) Uani 1 1 d . . . . .
H12A H 0.9731 0.4062 0.8339 0.128 Uiso 1 1 calc R U . . .
C16 C -0.0990(2) 0.3799(2) 0.1184(2) 0.0423(9) Uani 1 1 d . . . . .
O4 O 1.0283(2) 0.3306(2) 0.6268(2) 0.0902(11) Uani 1 1 d . . . . .
C11 C 0.1351(2) 0.3621(2) 0.3519(2) 0.0377(8) Uani 1 1 d . . . . .
C30 C 0.50149(19) 0.3762(3) 0.3255(2) 0.0389(9) Uani 1 1 d . . . . .
C9 C 0.0167(2) 0.3744(2) 0.2355(2) 0.0422(9) Uani 1 1 d . . . . .
H9 H -0.0116 0.3707 0.2747 0.051 Uiso 1 1 calc R U . . .
C33 C 0.33649(19) 0.5247(2) 0.3160(2) 0.0383(8) Uani 1 1 d . . . . .
C20 C -0.2197(2) 0.3948(3) 0.1427(3) 0.0461(10) Uani 1 1 d . . . . .
H20 H -0.2491 0.4073 0.1794 0.055 Uiso 1 1 calc R U . . .
C32 C 0.38573(19) 0.4498(2) 0.3116(2) 0.0366(8) Uani 1 1 d . . . . .
C41 C 0.7367(2) 0.3694(3) 0.3860(2) 0.0437(9) Uani 1 1 d . . . . .
C29 C 0.46213(19) 0.2985(2) 0.3008(2) 0.0386(9) Uani 1 1 d . . . . .
H29 H 0.4868 0.2464 0.2966 0.046 Uiso 1 1 calc R U . . .
C7 C 0.0277(2) 0.3894(2) 0.0935(2) 0.0393(9) Uani 1 1 d . . . . .
H7 H 0.0070 0.3961 0.0356 0.047 Uiso 1 1 calc R U . . .
C40 C 0.6953(2) 0.3228(3) 0.3179(2) 0.0444(9) Uani 1 1 d . . . . .
H40 H 0.7187 0.2893 0.2847 0.053 Uiso 1 1 calc R U . . .
C21 C -0.1454(2) 0.3972(3) 0.1725(2) 0.0442(9) Uani 1 1 d . . . . .
H21 H -0.1249 0.4104 0.2293 0.053 Uiso 1 1 calc R U . . .
C43 C 0.6251(2) 0.4239(3) 0.4132(2) 0.0463(10) Uani 1 1 d . . . . .
H43 H 0.6022 0.4592 0.4455 0.056 Uiso 1 1 calc R U . . .
O6 O 1.05691(19) 0.4014(3) 0.7593(2) 0.0989(13) Uani 1 1 d . . . . .
C23 C 0.2177(2) 0.1724(3) 0.2258(2) 0.0443(9) Uani 1 1 d . . . . .
H23 H 0.1678 0.1846 0.2147 0.053 Uiso 1 1 calc R U . . .
C39 C 0.6196(2) 0.3250(2) 0.2984(2) 0.0423(9) Uani 1 1 d . . . . .
H39 H 0.5929 0.2920 0.2530 0.051 Uiso 1 1 calc R U . . .
C42 C 0.7009(2) 0.4199(3) 0.4334(2) 0.0490(10) Uani 1 1 d . . . . .
H42 H 0.7280 0.4517 0.4794 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1384(2) 0.3986(3) -0.0160(2) 0.0459(10) Uani 1 1 d . . . . .
H4 H 0.0893 0.4007 -0.0458 0.055 Uiso 1 1 calc R U . . .
C19 C -0.2520(2) 0.3745(3) 0.0598(3) 0.0472(10) Uani 1 1 d . . . . .
C24 C 0.2398(2) 0.0859(3) 0.2242(2) 0.0506(10) Uani 1 1 d . . . . .
H24 H 0.2055 0.0408 0.2115 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2521(2) 0.3427(3) 0.4388(2) 0.0511(10) Uani 1 1 d . . . . .
H15 H 0.3023 0.3381 0.4451 0.061 Uiso 1 1 calc R U . . .
C1 C 0.2801(2) 0.3942(3) 0.0738(3) 0.0538(11) Uani 1 1 d . . . . .
H1 H 0.3289 0.3932 0.1042 0.065 Uiso 1 1 calc R U . . .
C34 C 0.3609(2) 0.6048(3) 0.3525(3) 0.0507(10) Uani 1 1 d . . . . .
H34 H 0.4108 0.6154 0.3733 0.061 Uiso 1 1 calc R U . . .
O5 O 1.0486(2) 0.4809(3) 0.6372(3) 0.1061(13) Uani 1 1 d . . . . .
C26 C 0.3633(2) 0.1359(3) 0.2597(3) 0.0502(10) Uani 1 1 d . . . . .
H26 H 0.4133 0.1245 0.2714 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1056(2) 0.3598(3) 0.4218(2) 0.0513(11) Uani 1 1 d . . . . .
H12 H 0.0555 0.3677 0.4151 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1509(3) 0.3460(3) 0.5010(3) 0.0600(12) Uani 1 1 d . . . . .
H13 H 0.1316 0.3429 0.5483 0.072 Uiso 1 1 calc R U . . .
C3 C 0.1928(2) 0.4012(3) -0.0588(3) 0.0558(11) Uani 1 1 d . . . . .
H3 H 0.1810 0.4044 -0.1178 0.067 Uiso 1 1 calc R U . . .
C14 C 0.2250(3) 0.3368(3) 0.5099(3) 0.0599(12) Uani 1 1 d . . . . .
H14 H 0.2564 0.3266 0.5630 0.072 Uiso 1 1 calc R U . . .
C2 C 0.2645(2) 0.3990(3) -0.0133(3) 0.0562(11) Uani 1 1 d . . . . .
H2 H 0.3021 0.4007 -0.0409 0.067 Uiso 1 1 calc R U . . .
C37 C 0.2155(2) 0.5709(3) 0.2890(3) 0.0539(11) Uani 1 1 d . . . . .
H37 H 0.1659 0.5597 0.2668 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3138(2) 0.0677(3) 0.2418(3) 0.0546(11) Uani 1 1 d . . . . .
H25 H 0.3301 0.0100 0.2416 0.066 Uiso 1 1 calc R U . . .
C36 C 0.2363(2) 0.6521(3) 0.3257(3) 0.0572(11) Uani 1 1 d . . . . .
H36 H 0.2015 0.6945 0.3288 0.069 Uiso 1 1 calc R U . . .
C18 C -0.2086(2) 0.3545(3) 0.0052(3) 0.0651(13) Uani 1 1 d . . . . .
H18 H -0.2299 0.3388 -0.0508 0.078 Uiso 1 1 calc R U . . .
C35 C 0.3102(2) 0.6686(3) 0.3577(3) 0.0575(11) Uani 1 1 d . . . . .
H35 H 0.3258 0.7226 0.3827 0.069 Uiso 1 1 calc R U . . .
C17 C -0.1333(2) 0.3582(3) 0.0349(3) 0.0660(13) Uani 1 1 d . . . . .
H17 H -0.1045 0.3457 -0.0024 0.079 Uiso 1 1 calc R U . . .
C44 C 0.8568(2) 0.3994(4) 0.4740(3) 0.0749(15) Uani 1 1 d . . . . .
H44A H 0.8501 0.4620 0.4727 0.112 Uiso 1 1 calc R U . . .
H44B H 0.9071 0.3862 0.4764 0.112 Uiso 1 1 calc R U . . .
H44C H 0.8442 0.3756 0.5231 0.112 Uiso 1 1 calc R U . . .
C22 C -0.3646(3) 0.3486(5) -0.0474(4) 0.098(2) Uani 1 1 d . . . . .
H22A H -0.3558 0.3916 -0.0869 0.147 Uiso 1 1 calc R U . . .
H22B H -0.4163 0.3447 -0.0519 0.147 Uiso 1 1 calc R U . . .
H22C H -0.3467 0.2924 -0.0601 0.147 Uiso 1 1 calc R U . . .
C47 C 0.9366(4) 0.2979(4) 0.8496(4) 0.120(3) Uani 1 1 d . . . . .
H47A H 0.9379 0.2860 0.7920 0.180 Uiso 1 1 calc R U . . .
H47B H 0.8888 0.2841 0.8568 0.180 Uiso 1 1 calc R U . . .
H47C H 0.9725 0.2623 0.8874 0.180 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5457(6) 0.7225(8) 0.4512(5) 0.080(3) Uani 0.613(12) 1 d . . P A 1
O7 O 0.4826(5) 0.7625(5) 0.4046(8) 0.115(4) Uani 0.613(12) 1 d . U P A 1
O8 O 0.5829(5) 0.7727(6) 0.5248(5) 0.111(3) Uani 0.613(12) 1 d . U P A 1
O9 O 0.5909(10) 0.7306(15) 0.4012(8) 0.260(12) Uani 0.613(12) 1 d . U P A 1
O10 O 0.5452(12) 0.6379(12) 0.4877(9) 0.175(9) Uani 0.613(12) 1 d . U P A 1
O10A O 0.4809(7) 0.7426(12) 0.4709(13) 0.122(6) Uani 0.387(12) 1 d . U P A 2
O7A O 0.5211(8) 0.6745(12) 0.3541(9) 0.140(7) Uani 0.387(12) 1 d . U P A 2
O9A O 0.5515(12) 0.6333(10) 0.4640(17) 0.128(9) Uani 0.387(12) 1 d . U P A 2
O8A O 0.6069(8) 0.7568(11) 0.442(2) 0.183(16) Uani 0.387(12) 1 d . U P A 2
Cl2A Cl 0.5464(8) 0.7149(11) 0.4429(10) 0.087(6) Uani 0.387(12) 1 d . . P A 2
C45A C 0.4906(11) 0.9755(15) 0.3768(11) 0.080 Uiso 0.32 1 d . U P B -1
H45A H 0.5189 0.9642 0.3364 0.120 Uiso 0.32 1 calc R U P B -1
H45B H 0.4798 1.0371 0.3772 0.120 Uiso 0.32 1 calc R U P B -1
H45C H 0.4457 0.9427 0.3614 0.120 Uiso 0.32 1 calc R U P B -1
O11A O 0.5311(6) 0.9494(7) 0.4587(7) 0.080 Uiso 0.32 1 d . U P B -1
H11A H 0.5468 0.8994 0.4564 0.120 Uiso 0.32 1 calc R U P B -1
O11 O 0.4719(12) 0.9907(15) 0.4026(13) 0.080 Uiso 0.18 1 d D U P C -2
H11 H 0.4334 0.9636 0.3853 0.120 Uiso 0.18 1 calc DR U P C -2
C45 C 0.5205(17) 0.952(2) 0.382(2) 0.080 Uiso 0.18 1 d D U P C -2
H45D H 0.5182 0.9641 0.3239 0.120 Uiso 0.18 1 calc R U P C -2
H45E H 0.5155 0.8903 0.3903 0.120 Uiso 0.18 1 calc R U P C -2
H45F H 0.5668 0.9720 0.4171 0.120 Uiso 0.18 1 calc R U P C -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 N4 2.115(3) . ?
Co1 N5 1.966(3) . ?
Co1 N1 2.109(3) . ?
Co1 N2 1.954(3) . ?
Co1 N6 2.122(3) . ?
Co1 N3 2.095(3) . ?
Cl1 O3 1.425(3) . ?
Cl1 O4 1.420(3) . ?
Cl1 O6 1.426(3) . ?
Cl1 O5 1.438(4) . ?
N4 C27 1.362(4) . ?
N4 C23 1.340(5) . ?
N5 C28 1.348(4) . ?
N5 C32 1.354(4) . ?
O2 C41 1.364(4) . ?
O2 C44 1.429(5) . ?
N1 C5 1.355(4) . ?
N1 C1 1.345(5) . ?
N2 C10 1.354(4) . ?
N2 C6 1.351(4) . ?
O1 C19 1.371(4) . ?
O1 C22 1.441(5) . ?
N6 C33 1.353(4) . ?
N6 C37 1.344(5) . ?
N3 C11 1.354(5) . ?
N3 C15 1.340(4) . ?
C10 C11 1.468(5) . ?
C10 C9 1.386(5) . ?
C28 C27 1.487(5) . ?
C28 C29 1.384(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.405(5) . ?
C31 C32 1.379(5) . ?
C27 C26 1.374(5) . ?
C6 C5 1.492(5) . ?
C6 C7 1.379(5) . ?
C8 C16 1.487(5) . ?
C8 C9 1.391(5) . ?
C8 C7 1.405(5) . ?
C5 C4 1.379(5) . ?
C38 C30 1.479(5) . ?
C38 C43 1.394(5) . ?
C38 C39 1.396(5) . ?
O12 H12A 0.8200 . ?
O12 C47 1.384(7) . ?
C16 C21 1.412(5) . ?
C16 C17 1.390(5) . ?
C11 C12 1.388(5) . ?
C30 C29 1.398(5) . ?
C9 H9 0.9300 . ?
C33 C32 1.481(5) . ?
C33 C34 1.383(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(5) . ?
C20 C19 1.370(5) . ?
C41 C40 1.381(5) . ?
C41 C42 1.377(5) . ?
C29 H29 0.9300 . ?
C7 H7 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.383(5) . ?
C21 H21 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.385(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(6) . ?
C39 H39 0.9300 . ?
C42 H42 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.378(6) . ?
C19 C18 1.383(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.379(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.376(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.369(6) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.384(6) . ?
C25 H25 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.383(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.381(5) . ?
C35 H35 0.9300 . ?
C17 H17 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
Cl2 O7 1.382(13) . ?
Cl2 O8 1.444(13) . ?
Cl2 O9 1.323(17) . ?
Cl2 O10 1.42(2) . ?
O10A Cl2A 1.48(2) . ?
O7A Cl2A 1.53(2) . ?
O9A Cl2A 1.28(2) . ?
O8A Cl2A 1.31(2) . ?
C45A H45A 0.9600 . ?
C45A H45B 0.9600 . ?
C45A H45C 0.9600 . ?
C45A O11A 1.42(2) . ?
O11A H11A 0.8200 . ?
O11 H11 0.8200 . ?
O11 C45 1.199(18) . ?
C45 H45D 0.9600 . ?
C45 H45E 0.9600 . ?
C45 H45F 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
N4 Co1 N6 155.53(11) . . ?
N5 Co1 N4 78.13(11) . . ?
N5 Co1 N1 99.60(12) . . ?
N5 Co1 N6 78.14(12) . . ?
N5 Co1 N3 103.79(11) . . ?
N1 Co1 N4 92.27(11) . . ?
N1 Co1 N6 97.48(12) . . ?
N2 Co1 N4 103.33(11) . . ?
N2 Co1 N5 177.50(12) . . ?
N2 Co1 N1 78.37(11) . . ?
N2 Co1 N6 100.60(12) . . ?
N2 Co1 N3 78.29(12) . . ?
N3 Co1 N4 90.84(11) . . ?
N3 Co1 N1 156.54(12) . . ?
N3 Co1 N6 89.06(12) . . ?
O3 Cl1 O6 108.9(2) . . ?
O3 Cl1 O5 109.6(3) . . ?
O4 Cl1 O3 112.1(2) . . ?
O4 Cl1 O6 111.2(3) . . ?
O4 Cl1 O5 108.2(2) . . ?
O6 Cl1 O5 106.6(3) . . ?
C27 N4 Co1 114.1(2) . . ?
C23 N4 Co1 127.3(3) . . ?
C23 N4 C27 118.6(3) . . ?
C28 N5 Co1 120.0(2) . . ?
C28 N5 C32 119.8(3) . . ?
C32 N5 Co1 120.2(2) . . ?
C41 O2 C44 118.5(3) . . ?
C5 N1 Co1 114.3(2) . . ?
C1 N1 Co1 128.2(3) . . ?
C1 N1 C5 117.4(3) . . ?
C10 N2 Co1 119.8(2) . . ?
C6 N2 Co1 120.4(2) . . ?
C6 N2 C10 119.9(3) . . ?
C19 O1 C22 118.6(3) . . ?
C33 N6 Co1 113.6(2) . . ?
C37 N6 Co1 127.0(3) . . ?
C37 N6 C33 118.7(3) . . ?
C11 N3 Co1 114.2(2) . . ?
C15 N3 Co1 126.7(3) . . ?
C15 N3 C11 118.9(3) . . ?
N2 C10 C11 113.2(3) . . ?
N2 C10 C9 120.4(3) . . ?
C9 C10 C11 126.3(3) . . ?
N5 C28 C27 113.4(3) . . ?
N5 C28 C29 121.4(3) . . ?
C29 C28 C27 125.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.1(3) . . ?
N4 C27 C28 113.9(3) . . ?
N4 C27 C26 121.4(3) . . ?
C26 C27 C28 124.7(3) . . ?
N2 C6 C5 113.0(3) . . ?
N2 C6 C7 121.4(3) . . ?
C7 C6 C5 125.7(3) . . ?
C9 C8 C16 121.5(3) . . ?
C9 C8 C7 116.9(3) . . ?
C7 C8 C16 121.6(3) . . ?
N1 C5 C6 114.0(3) . . ?
N1 C5 C4 122.0(3) . . ?
C4 C5 C6 124.0(3) . . ?
C43 C38 C30 122.1(3) . . ?
C43 C38 C39 117.1(3) . . ?
C39 C38 C30 120.7(3) . . ?
C47 O12 H12A 109.5 . . ?
C21 C16 C8 122.0(3) . . ?
C17 C16 C8 121.6(3) . . ?
C17 C16 C21 116.3(3) . . ?
N3 C11 C10 114.2(3) . . ?
N3 C11 C12 121.1(3) . . ?
C12 C11 C10 124.7(3) . . ?
C31 C30 C38 122.1(3) . . ?
C29 C30 C31 117.5(3) . . ?
C29 C30 C38 120.4(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
N6 C33 C32 114.8(3) . . ?
N6 C33 C34 121.6(3) . . ?
C34 C33 C32 123.5(3) . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.3(4) . . ?
C19 C20 H20 119.4 . . ?
N5 C32 C31 121.2(3) . . ?
N5 C32 C33 112.8(3) . . ?
C31 C32 C33 126.0(3) . . ?
O2 C41 C40 115.5(3) . . ?
O2 C41 C42 126.0(3) . . ?
C42 C41 C40 118.6(3) . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C41 C40 H40 119.5 . . ?
C41 C40 C39 121.0(4) . . ?
C39 C40 H40 119.5 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C38 C43 H43 119.3 . . ?
C42 C43 C38 121.3(4) . . ?
C42 C43 H43 119.3 . . ?
N4 C23 H23 118.8 . . ?
N4 C23 C24 122.3(4) . . ?
C24 C23 H23 118.8 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39 119.4 . . ?
C41 C42 C43 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
O1 C19 C18 124.7(4) . . ?
C20 C19 O1 115.7(4) . . ?
C20 C19 C18 119.6(4) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
N3 C15 H15 118.9 . . ?
N3 C15 C14 122.2(4) . . ?
C14 C15 H15 118.9 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(4) . . ?
C2 C1 H1 118.5 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.6(4) . . ?
C25 C26 H26 120.2 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C15 C14 H14 120.5 . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 H14 120.5 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
N6 C37 H37 118.8 . . ?
N6 C37 C36 122.4(4) . . ?
C36 C37 H37 118.8 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 H25 120.3 . . ?
C37 C36 H36 120.8 . . ?
C35 C36 C37 118.3(4) . . ?
C35 C36 H36 120.8 . . ?
C19 C18 H18 120.4 . . ?
C17 C18 C19 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
C34 C35 C36 119.8(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.5(4) . . ?
C18 C17 H17 118.7 . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O12 C47 H47A 109.5 . . ?
O12 C47 H47B 109.5 . . ?
O12 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O7 Cl2 O8 113.3(11) . . ?
O7 Cl2 O10 122.3(12) . . ?
O9 Cl2 O7 102.6(11) . . ?
O9 Cl2 O8 102.0(11) . . ?
O9 Cl2 O10 114.5(16) . . ?
O10 Cl2 O8 100.7(9) . . ?
O10A Cl2A O7A 108.6(13) . . ?
O9A Cl2A O10A 101.9(15) . . ?
O9A Cl2A O7A 81.4(16) . . ?
O9A Cl2A O8A 117.7(18) . . ?
O8A Cl2A O10A 131(2) . . ?
O8A Cl2A O7A 104.6(19) . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
O11A C45A H45A 109.5 . . ?
O11A C45A H45B 109.5 . . ?
O11A C45A H45C 109.5 . . ?
C45A O11A H11A 109.5 . . ?
C45 O11 H11 109.5 . . ?
O11 C45 H45D 109.5 . . ?
O11 C45 H45E 109.5 . . ?
O11 C45 H45F 109.5 . . ?
H45D C45 H45E 109.5 . . ?
H45D C45 H45F 109.5 . . ?
H45E C45 H45F 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 N4 C27 C28 1.9(3) . . . . ?
Co1 N4 C27 C26 179.4(3) . . . . ?
Co1 N4 C23 C24 -179.5(3) . . . . ?
Co1 N5 C28 C27 -7.7(4) . . . . ?
Co1 N5 C28 C29 173.8(2) . . . . ?
Co1 N5 C32 C31 -175.1(3) . . . . ?
Co1 N5 C32 C33 6.0(4) . . . . ?
Co1 N1 C5 C6 2.7(4) . . . . ?
Co1 N1 C5 C4 -176.7(3) . . . . ?
Co1 N1 C1 C2 175.4(3) . . . . ?
Co1 N2 C10 C11 -1.2(4) . . . . ?
Co1 N2 C10 C9 -179.0(3) . . . . ?
Co1 N2 C6 C5 0.0(4) . . . . ?
Co1 N2 C6 C7 179.2(3) . . . . ?
Co1 N6 C33 C32 6.0(4) . . . . ?
Co1 N6 C33 C34 -171.5(3) . . . . ?
Co1 N6 C37 C36 169.4(3) . . . . ?
Co1 N3 C11 C10 6.2(4) . . . . ?
Co1 N3 C11 C12 -173.2(3) . . . . ?
Co1 N3 C15 C14 175.1(3) . . . . ?
N4 C27 C26 C25 -0.4(6) . . . . ?
N4 C23 C24 C25 0.9(6) . . . . ?
N5 C28 C27 N4 3.3(4) . . . . ?
N5 C28 C27 C26 -174.1(3) . . . . ?
N5 C28 C29 C30 1.7(5) . . . . ?
O2 C41 C40 C39 179.5(3) . . . . ?
O2 C41 C42 C43 179.1(4) . . . . ?
N1 C5 C4 C3 0.9(6) . . . . ?
N1 C1 C2 C3 0.6(7) . . . . ?
N2 C10 C11 N3 -3.5(4) . . . . ?
N2 C10 C11 C12 175.9(4) . . . . ?
N2 C10 C9 C8 0.4(5) . . . . ?
N2 C6 C5 N1 -1.8(4) . . . . ?
N2 C6 C5 C4 177.6(3) . . . . ?
N2 C6 C7 C8 -0.8(5) . . . . ?
O1 C19 C18 C17 179.3(4) . . . . ?
N6 C33 C32 N5 -7.7(4) . . . . ?
N6 C33 C32 C31 173.4(3) . . . . ?
N6 C33 C34 C35 0.9(6) . . . . ?
N6 C37 C36 C35 0.7(7) . . . . ?
N3 C11 C12 C13 -3.1(6) . . . . ?
N3 C15 C14 C13 -1.8(7) . . . . ?
C10 N2 C6 C5 180.0(3) . . . . ?
C10 N2 C6 C7 -0.8(5) . . . . ?
C10 C11 C12 C13 177.6(4) . . . . ?
C28 N5 C32 C31 1.8(5) . . . . ?
C28 N5 C32 C33 -177.1(3) . . . . ?
C28 C27 C26 C25 176.9(3) . . . . ?
C31 C30 C29 C28 1.0(5) . . . . ?
C27 N4 C23 C24 -0.9(5) . . . . ?
C27 C28 C29 C30 -176.6(3) . . . . ?
C27 C26 C25 C24 0.3(6) . . . . ?
C6 N2 C10 C11 178.8(3) . . . . ?
C6 N2 C10 C9 1.0(5) . . . . ?
C6 C5 C4 C3 -178.4(4) . . . . ?
C8 C16 C21 C20 -179.5(3) . . . . ?
C8 C16 C17 C18 178.5(4) . . . . ?
C5 N1 C1 C2 -0.4(6) . . . . ?
C5 C6 C7 C8 178.3(3) . . . . ?
C5 C4 C3 C2 -0.7(6) . . . . ?
C38 C30 C29 C28 179.6(3) . . . . ?
C38 C43 C42 C41 1.1(6) . . . . ?
C16 C8 C9 C10 177.9(3) . . . . ?
C16 C8 C7 C6 -177.7(3) . . . . ?
C11 N3 C15 C14 0.4(6) . . . . ?
C11 C10 C9 C8 -177.1(3) . . . . ?
C11 C12 C13 C14 1.6(6) . . . . ?
C30 C31 C32 N5 0.8(5) . . . . ?
C30 C31 C32 C33 179.6(3) . . . . ?
C30 C38 C43 C42 177.1(3) . . . . ?
C30 C38 C39 C40 -178.4(3) . . . . ?
C9 C10 C11 N3 174.1(3) . . . . ?
C9 C10 C11 C12 -6.5(6) . . . . ?
C9 C8 C16 C21 18.7(5) . . . . ?
C9 C8 C16 C17 -158.8(4) . . . . ?
C9 C8 C7 C6 2.1(5) . . . . ?
C33 N6 C37 C36 -0.6(6) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C20 C19 C18 C17 -2.1(7) . . . . ?
C32 N5 C28 C27 175.4(3) . . . . ?
C32 N5 C28 C29 -3.1(5) . . . . ?
C32 C31 C30 C38 179.2(3) . . . . ?
C32 C31 C30 C29 -2.2(5) . . . . ?
C32 C33 C34 C35 -176.3(4) . . . . ?
C41 C40 C39 C38 1.5(6) . . . . ?
C29 C28 C27 N4 -178.3(3) . . . . ?
C29 C28 C27 C26 4.3(6) . . . . ?
C7 C6 C5 N1 179.0(3) . . . . ?
C7 C6 C5 C4 -1.6(6) . . . . ?
C7 C8 C16 C21 -161.4(4) . . . . ?
C7 C8 C16 C17 21.0(6) . . . . ?
C7 C8 C9 C10 -1.9(5) . . . . ?
C40 C41 C42 C43 0.0(6) . . . . ?
C21 C16 C17 C18 0.8(7) . . . . ?
C21 C20 C19 O1 179.9(3) . . . . ?
C21 C20 C19 C18 1.1(6) . . . . ?
C43 C38 C30 C31 38.8(5) . . . . ?
C43 C38 C30 C29 -139.8(4) . . . . ?
C43 C38 C39 C40 -0.4(5) . . . . ?
C23 N4 C27 C28 -176.8(3) . . . . ?
C23 N4 C27 C26 0.7(5) . . . . ?
C23 C24 C25 C26 -0.5(6) . . . . ?
C39 C38 C30 C31 -143.2(4) . . . . ?
C39 C38 C30 C29 38.2(5) . . . . ?
C39 C38 C43 C42 -0.9(6) . . . . ?
C42 C41 C40 C39 -1.3(6) . . . . ?
C4 C3 C2 C1 0.0(6) . . . . ?
C19 C20 C21 C16 0.9(6) . . . . ?
C19 C18 C17 C16 1.1(7) . . . . ?
C15 N3 C11 C10 -178.6(3) . . . . ?
C15 N3 C11 C12 2.1(5) . . . . ?
C1 N1 C5 C6 179.1(3) . . . . ?
C1 N1 C5 C4 -0.3(5) . . . . ?
C34 C33 C32 N5 169.6(3) . . . . ?
C34 C33 C32 C31 -9.2(6) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C37 N6 C33 C32 177.2(3) . . . . ?
C37 N6 C33 C34 -0.2(5) . . . . ?
C37 C36 C35 C34 -0.1(6) . . . . ?
C17 C16 C21 C20 -1.8(6) . . . . ?
C44 O2 C41 C40 -172.8(4) . . . . ?
C44 O2 C41 C42 8.1(6) . . . . ?
C22 O1 C19 C20 -176.6(4) . . . . ?
C22 O1 C19 C18 2.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.372
_oxdiff_exptl_absorpt_empirical_full_min 0.586
####################################################################### 
# 
# 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_220719_phometerpycoclo4_300k_110k_2_110_00
_database_code_depnum_ccdc_archive 'CCDC 2289954'
loop_
_audit_author_name
_audit_author_address
'Hikaru Zenno'
;Kumamoto University
Japan
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-10-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H34 Co N6 O2, 2(Cl O4)'
_chemical_formula_sum            'C44 H34 Cl2 Co N6 O10'
_chemical_formula_weight         936.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co Cl'
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      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                   17.9066(10)
_cell_length_b                   15.2903(5)
_cell_length_c                   16.1139(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.673(6)
_cell_angle_gamma                90
_cell_volume                     4071.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5447
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.7790
_cell_measurement_theta_min      2.5280
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27460
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.465
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00   4.00   0.50   10.00    --   -8.15  77.00   0.00   62
  2  ω    -56.00   5.00   0.50   10.00    --   -8.15 -57.00-180.00  122
  3  ω    -44.00   5.00   0.50   10.00    --   -8.15 -57.00 -60.00   98
  4  ω    -24.00   5.00   0.50   10.00    --   -8.15  77.00  60.00   58
  5  ω     -4.00  23.00   0.50   10.00    --    8.47 -77.00-150.00   54
  6  ω     21.00  82.00   0.50   10.00    --    8.47  19.00  60.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0328618000
_diffrn_orient_matrix_UB_12      -0.0298435000
_diffrn_orient_matrix_UB_13      0.0145059000
_diffrn_orient_matrix_UB_21      -0.0273068000
_diffrn_orient_matrix_UB_22      -0.0351580000
_diffrn_orient_matrix_UB_23      -0.0181179000
_diffrn_orient_matrix_UB_31      0.0042863000
_diffrn_orient_matrix_UB_32      0.0048536000
_diffrn_orient_matrix_UB_33      -0.0417134000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5627
_reflns_number_total             8113
_reflns_odcompleteness_completeness 96.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.465
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.025
_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)+(0.0652P)²+4.4040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1435
_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.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C12(H12), C40(H40), C23(H23), C39(H39), C29(H29), C25(H25),
 C31(H31), C42(H42), C24(H24), C1(H1), C43(H43), C3(H3), C2(H2), C9(H9),
 C15(H15), C7(H7), C4(H4), C13(H13), C21(H21), C36(H36), C34(H34), C20(H20),
 C37(H37), C35(H35), C14(H14), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C22(H22A,H22B,H22C)
;
_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 0.26263(3) 0.36282(3) 0.72598(3) 0.01852(14) Uani 1 1 d . . . . .
Cl1 Cl 0.50450(5) 0.58618(6) 0.70249(6) 0.0232(2) Uani 1 1 d . . . . .
Cl2 Cl 0.04950(7) 0.24431(8) 0.43658(7) 0.0384(3) Uani 1 1 d . . . . .
O2 O -0.34727(15) 0.39130(16) 0.62849(17) 0.0246(6) Uani 1 1 d . . . . .
O3 O 0.44044(16) 0.52942(17) 0.64619(17) 0.0290(6) Uani 1 1 d . . . . .
O5 O 0.52087(17) 0.65222(17) 0.64806(19) 0.0316(6) Uani 1 1 d . . . . .
O4 O 0.57667(16) 0.53410(18) 0.74614(18) 0.0315(6) Uani 1 1 d . . . . .
O6 O 0.48139(18) 0.6268(2) 0.76941(19) 0.0383(7) Uani 1 1 d . . . . .
O7 O 0.09662(19) 0.1938(2) 0.51239(18) 0.0405(8) Uani 1 1 d . . . . .
N5 N 0.13808(18) 0.36949(18) 0.68127(19) 0.0192(6) Uani 1 1 d . . . . .
N4 N 0.22494(18) 0.22922(19) 0.72196(18) 0.0191(6) Uani 1 1 d . . . . .
N6 N 0.23423(18) 0.49632(19) 0.6878(2) 0.0221(7) Uani 1 1 d . . . . .
N2 N 0.38718(18) 0.36079(18) 0.78965(19) 0.0201(6) Uani 1 1 d . . . . .
N1 N 0.28335(19) 0.38500(19) 0.8657(2) 0.0216(7) Uani 1 1 d . . . . .
N3 N 0.30573(19) 0.34091(18) 0.6201(2) 0.0219(7) Uani 1 1 d . . . . .
O1 O 0.89061(17) 0.3999(2) 1.0714(2) 0.0438(8) Uani 1 1 d . . . . .
O10 O -0.03437(19) 0.2228(2) 0.4066(3) 0.0594(10) Uani 1 1 d . . . . .
C28 C 0.0965(2) 0.2975(2) 0.6843(2) 0.0183(7) Uani 1 1 d . . . . .
O8 O 0.0578(2) 0.3369(2) 0.4674(2) 0.0537(9) Uani 1 1 d . . . . .
C6 C 0.4213(2) 0.3758(2) 0.8787(2) 0.0204(8) Uani 1 1 d . . . . .
C11 C 0.3865(2) 0.3331(2) 0.6450(2) 0.0203(8) Uani 1 1 d . . . . .
C32 C 0.0999(2) 0.4463(2) 0.6573(2) 0.0204(8) Uani 1 1 d . . . . .
C27 C 0.1466(2) 0.2177(2) 0.7091(2) 0.0182(7) Uani 1 1 d . . . . .
C10 C 0.4337(2) 0.3452(2) 0.7428(2) 0.0203(8) Uani 1 1 d . . . . .
C38 C -0.1124(2) 0.3855(2) 0.6360(2) 0.0202(8) Uani 1 1 d . . . . .
C8 C 0.5549(2) 0.3592(2) 0.8764(3) 0.0239(8) Uani 1 1 d . . . . .
C26 C 0.1163(2) 0.1360(2) 0.7166(2) 0.0221(8) Uani 1 1 d . . . . .
H26 H 0.0615 0.1296 0.7099 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4216(2) 0.3184(2) 0.5837(2) 0.0241(8) Uani 1 1 d . . . . .
H12 H 0.4785 0.3114 0.6033 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3628(2) 0.3908(2) 0.9216(2) 0.0211(8) Uani 1 1 d . . . . .
C30 C -0.0262(2) 0.3812(2) 0.6453(2) 0.0203(8) Uani 1 1 d . . . . .
C40 C -0.2150(2) 0.3383(2) 0.6889(2) 0.0235(8) Uani 1 1 d . . . . .
H40 H -0.2302 0.3042 0.7291 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2734(2) 0.1587(2) 0.7387(2) 0.0210(8) Uani 1 1 d . . . . .
H23 H 0.3284 0.1668 0.7471 0.025 Uiso 1 1 calc R U . . .
C39 C -0.1366(2) 0.3350(2) 0.6938(2) 0.0214(8) Uani 1 1 d . . . . .
H39 H -0.0985 0.2979 0.7368 0.026 Uiso 1 1 calc R U . . .
C29 C 0.0144(2) 0.3010(2) 0.6662(2) 0.0203(8) Uani 1 1 d . . . . .
H29 H -0.0142 0.2492 0.6680 0.024 Uiso 1 1 calc R U . . .
C25 C 0.1665(2) 0.0636(2) 0.7340(2) 0.0233(8) Uani 1 1 d . . . . .
H25 H 0.1466 0.0071 0.7389 0.028 Uiso 1 1 calc R U . . .
C31 C 0.0181(2) 0.4549(2) 0.6391(2) 0.0215(8) Uani 1 1 d . . . . .
H31 H -0.0077 0.5101 0.6227 0.026 Uiso 1 1 calc R U . . .
C42 C -0.2491(2) 0.4409(2) 0.5671(2) 0.0228(8) Uani 1 1 d . . . . .
H42 H -0.2879 0.4762 0.5227 0.027 Uiso 1 1 calc R U . . .
C24 C 0.2465(2) 0.0751(2) 0.7443(2) 0.0220(8) Uani 1 1 d . . . . .
H24 H 0.2821 0.0265 0.7549 0.026 Uiso 1 1 calc R U . . .
C41 C -0.2721(2) 0.3911(2) 0.6257(2) 0.0213(8) Uani 1 1 d . . . . .
C1 C 0.2280(2) 0.3921(2) 0.9010(3) 0.0249(8) Uani 1 1 d . . . . .
H1 H 0.1726 0.3884 0.8620 0.030 Uiso 1 1 calc R U . . .
C33 C 0.1558(2) 0.5187(2) 0.6577(2) 0.0215(8) Uani 1 1 d . . . . .
C43 C -0.1697(2) 0.4390(2) 0.5736(2) 0.0231(8) Uani 1 1 d . . . . .
H43 H -0.1541 0.4748 0.5349 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3271(2) 0.4127(2) 1.0485(2) 0.0264(9) Uani 1 1 d . . . . .
H3 H 0.3418 0.4230 1.1110 0.032 Uiso 1 1 calc R U . . .
C2 C 0.2468(3) 0.4048(2) 0.9919(3) 0.0273(9) Uani 1 1 d . . . . .
H2 H 0.2052 0.4080 1.0148 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5176(2) 0.3436(2) 0.7849(3) 0.0237(8) Uani 1 1 d . . . . .
H9 H 0.5494 0.3317 0.7508 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2592(3) 0.3344(2) 0.5327(2) 0.0265(9) Uani 1 1 d . . . . .
H15 H 0.2022 0.3388 0.5149 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5047(2) 0.3770(2) 0.9231(3) 0.0243(8) Uani 1 1 d . . . . .
H7 H 0.5280 0.3899 0.9855 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3857(2) 0.4055(2) 1.0130(2) 0.0247(8) Uani 1 1 d . . . . .
H4 H 0.4414 0.4106 1.0508 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6444(2) 0.3619(2) 0.9242(3) 0.0258(8) Uani 1 1 d . . . . .
C13 C 0.3725(3) 0.3140(2) 0.4931(3) 0.0276(9) Uani 1 1 d . . . . .
H13 H 0.3954 0.3058 0.4494 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6947(2) 0.3830(2) 0.8800(3) 0.0270(9) Uani 1 1 d . . . . .
H21 H 0.6718 0.3904 0.8166 0.032 Uiso 1 1 calc R U . . .
C36 C 0.2675(2) 0.6429(2) 0.6635(3) 0.0295(9) Uani 1 1 d . . . . .
H36 H 0.3075 0.6849 0.6665 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1300(3) 0.6027(2) 0.6280(3) 0.0281(9) Uani 1 1 d . . . . .
H34 H 0.0741 0.6171 0.6060 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7774(2) 0.3936(2) 0.9257(3) 0.0277(9) Uani 1 1 d . . . . .
H20 H 0.8108 0.4069 0.8937 0.033 Uiso 1 1 calc R U . . .
C37 C 0.2889(2) 0.5578(3) 0.6916(3) 0.0291(9) Uani 1 1 d . . . . .
H37 H 0.3445 0.5423 0.7146 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8111(3) 0.3846(3) 1.0184(3) 0.0343(10) Uani 1 1 d . . . . .
C35 C 0.1870(2) 0.6651(2) 0.6310(3) 0.0287(9) Uani 1 1 d . . . . .
H35 H 0.1705 0.7230 0.6106 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2895(3) 0.3217(2) 0.4669(3) 0.0282(9) Uani 1 1 d . . . . .
H14 H 0.2544 0.3184 0.4053 0.034 Uiso 1 1 calc R U . . .
C44 C -0.4072(2) 0.4475(3) 0.5667(3) 0.0282(9) Uani 1 1 d . . . . .
H44A H -0.4171 0.4298 0.5049 0.042 Uiso 1 1 calc R U . . .
H44B H -0.3879 0.5081 0.5761 0.042 Uiso 1 1 calc R U . . .
H44C H -0.4576 0.4431 0.5768 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6805(3) 0.3475(3) 1.0171(3) 0.0343(10) Uani 1 1 d . . . . .
H17 H 0.6479 0.3293 1.0485 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7627(3) 0.3594(3) 1.0642(3) 0.0388(11) Uani 1 1 d . . . . .
H18 H 0.7859 0.3503 1.1274 0.047 Uiso 1 1 calc R U . . .
C22 C 0.9377(3) 0.4433(3) 1.0290(3) 0.0471(12) Uani 1 1 d . . . . .
H22A H 0.9476 0.4030 0.9871 0.071 Uiso 1 1 calc R U . . .
H22B H 0.9895 0.4619 1.0750 0.071 Uiso 1 1 calc R U . . .
H22C H 0.9081 0.4946 0.9961 0.071 Uiso 1 1 calc R U . . .
O9 O 0.0809(3) 0.2403(3) 0.3698(2) 0.0827(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 2.065(3) . ?
Co1 N4 2.145(3) . ?
Co1 N6 2.136(3) . ?
Co1 N2 2.065(3) . ?
Co1 N1 2.163(3) . ?
Co1 N3 2.152(3) . ?
Cl1 O3 1.446(3) . ?
Cl1 O5 1.440(3) . ?
Cl1 O4 1.449(3) . ?
Cl1 O6 1.437(3) . ?
Cl2 O7 1.416(3) . ?
Cl2 O10 1.427(3) . ?
Cl2 O8 1.488(3) . ?
Cl2 O9 1.394(4) . ?
O2 C41 1.364(4) . ?
O2 C44 1.435(4) . ?
N5 C28 1.341(4) . ?
N5 C32 1.339(4) . ?
N4 C27 1.349(5) . ?
N4 C23 1.344(4) . ?
N6 C33 1.341(5) . ?
N6 C37 1.341(5) . ?
N2 C6 1.345(5) . ?
N2 C10 1.343(4) . ?
N1 C5 1.362(5) . ?
N1 C1 1.324(5) . ?
N3 C11 1.349(5) . ?
N3 C15 1.336(5) . ?
O1 C19 1.368(5) . ?
O1 C22 1.434(5) . ?
C28 C27 1.476(5) . ?
C28 C29 1.385(5) . ?
C6 C5 1.480(5) . ?
C6 C7 1.384(5) . ?
C11 C10 1.484(5) . ?
C11 C12 1.378(5) . ?
C32 C31 1.385(5) . ?
C32 C33 1.491(5) . ?
C27 C26 1.385(5) . ?
C10 C9 1.390(5) . ?
C38 C30 1.493(5) . ?
C38 C39 1.401(5) . ?
C38 C43 1.392(5) . ?
C8 C9 1.385(5) . ?
C8 C7 1.404(5) . ?
C8 C16 1.487(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(5) . ?
C5 C4 1.386(5) . ?
C30 C29 1.398(5) . ?
C30 C31 1.405(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.376(5) . ?
C40 C41 1.389(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(5) . ?
C39 H39 0.9500 . ?
C29 H29 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.389(5) . ?
C31 H31 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.393(5) . ?
C42 C43 1.386(5) . ?
C24 H24 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.384(5) . ?
C33 C34 1.385(5) . ?
C43 H43 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.380(6) . ?
C3 C4 1.381(5) . ?
C2 H2 0.9500 . ?
C9 H9 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.378(5) . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C16 C21 1.384(5) . ?
C16 C17 1.401(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.387(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(5) . ?
C36 C35 1.374(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(6) . ?
C37 H37 0.9500 . ?
C19 C18 1.394(6) . ?
C35 H35 0.9500 . ?
C14 H14 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.383(6) . ?
C18 H18 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
N5 Co1 N4 75.61(11) . . ?
N5 Co1 N6 75.35(11) . . ?
N5 Co1 N1 94.83(11) . . ?
N5 Co1 N3 113.59(12) . . ?
N4 Co1 N1 96.11(11) . . ?
N4 Co1 N3 91.87(11) . . ?
N6 Co1 N4 149.81(12) . . ?
N6 Co1 N1 94.37(11) . . ?
N6 Co1 N3 92.22(11) . . ?
N2 Co1 N5 171.29(11) . . ?
N2 Co1 N4 105.53(11) . . ?
N2 Co1 N6 104.42(11) . . ?
N2 Co1 N1 76.48(11) . . ?
N2 Co1 N3 75.10(12) . . ?
N3 Co1 N1 151.57(12) . . ?
O3 Cl1 O4 108.56(17) . . ?
O5 Cl1 O3 109.71(16) . . ?
O5 Cl1 O4 109.17(16) . . ?
O6 Cl1 O3 110.01(17) . . ?
O6 Cl1 O5 109.82(17) . . ?
O6 Cl1 O4 109.54(17) . . ?
O7 Cl2 O10 111.5(2) . . ?
O7 Cl2 O8 106.3(2) . . ?
O10 Cl2 O8 106.8(2) . . ?
O9 Cl2 O7 111.0(2) . . ?
O9 Cl2 O10 114.4(3) . . ?
O9 Cl2 O8 106.3(3) . . ?
C41 O2 C44 117.6(3) . . ?
C28 N5 Co1 119.2(2) . . ?
C32 N5 Co1 120.4(2) . . ?
C32 N5 C28 120.1(3) . . ?
C27 N4 Co1 115.2(2) . . ?
C23 N4 Co1 125.9(2) . . ?
C23 N4 C27 118.6(3) . . ?
C33 N6 Co1 116.6(2) . . ?
C33 N6 C37 118.7(3) . . ?
C37 N6 Co1 124.6(3) . . ?
C6 N2 Co1 119.2(2) . . ?
C10 N2 Co1 120.5(2) . . ?
C10 N2 C6 120.3(3) . . ?
C5 N1 Co1 114.5(2) . . ?
C1 N1 Co1 127.2(3) . . ?
C1 N1 C5 118.3(3) . . ?
C11 N3 Co1 116.7(2) . . ?
C15 N3 Co1 125.4(3) . . ?
C15 N3 C11 117.9(3) . . ?
C19 O1 C22 116.3(3) . . ?
N5 C28 C27 113.6(3) . . ?
N5 C28 C29 121.3(3) . . ?
C29 C28 C27 125.0(3) . . ?
N2 C6 C5 114.4(3) . . ?
N2 C6 C7 120.7(3) . . ?
C7 C6 C5 125.0(3) . . ?
N3 C11 C10 114.2(3) . . ?
N3 C11 C12 122.3(3) . . ?
C12 C11 C10 123.5(3) . . ?
N5 C32 C31 121.6(3) . . ?
N5 C32 C33 112.5(3) . . ?
C31 C32 C33 125.8(3) . . ?
N4 C27 C28 114.9(3) . . ?
N4 C27 C26 121.6(3) . . ?
C26 C27 C28 123.5(3) . . ?
N2 C10 C11 113.4(3) . . ?
N2 C10 C9 121.1(3) . . ?
C9 C10 C11 125.5(3) . . ?
C39 C38 C30 118.8(3) . . ?
C43 C38 C30 123.0(3) . . ?
C43 C38 C39 118.3(3) . . ?
C9 C8 C7 117.2(3) . . ?
C9 C8 C16 122.5(3) . . ?
C7 C8 C16 120.2(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.2 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 118.9(4) . . ?
C13 C12 H12 120.5 . . ?
N1 C5 C6 115.4(3) . . ?
N1 C5 C4 121.3(3) . . ?
C4 C5 C6 123.3(3) . . ?
C29 C30 C38 119.0(3) . . ?
C29 C30 C31 117.7(3) . . ?
C31 C30 C38 123.2(3) . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
N4 C23 H23 118.6 . . ?
N4 C23 C24 122.8(3) . . ?
C24 C23 H23 118.6 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.6 . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C26 C25 H25 120.6 . . ?
C26 C25 C24 118.8(3) . . ?
C24 C25 H25 120.6 . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
O2 C41 C40 115.8(3) . . ?
O2 C41 C42 125.0(3) . . ?
C40 C41 C42 119.2(3) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(4) . . ?
C2 C1 H1 118.3 . . ?
N6 C33 C32 114.8(3) . . ?
N6 C33 C34 121.7(3) . . ?
C34 C33 C32 123.5(3) . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 121.1(3) . . ?
C42 C43 H43 119.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
N3 C15 H15 118.3 . . ?
N3 C15 C14 123.5(4) . . ?
C14 C15 H15 118.3 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C21 C16 C8 121.7(3) . . ?
C21 C16 C17 117.6(4) . . ?
C17 C16 C8 120.7(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C16 C21 H21 119.1 . . ?
C16 C21 C20 121.8(4) . . ?
C20 C21 H21 119.1 . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.4(4) . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 118.9(4) . . ?
C35 C34 H34 120.5 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
N6 C37 C36 122.7(4) . . ?
N6 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
O1 C19 C20 124.9(4) . . ?
O1 C19 C18 115.3(4) . . ?
C20 C19 C18 119.8(4) . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C15 C14 C13 118.2(4) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 N5 C28 C27 -7.9(4) . . . . ?
Co1 N5 C28 C29 171.6(2) . . . . ?
Co1 N5 C32 C31 -170.8(3) . . . . ?
Co1 N5 C32 C33 6.2(4) . . . . ?
Co1 N4 C27 C28 10.2(4) . . . . ?
Co1 N4 C27 C26 -171.5(3) . . . . ?
Co1 N4 C23 C24 172.9(3) . . . . ?
Co1 N6 C33 C32 1.3(4) . . . . ?
Co1 N6 C33 C34 -177.6(3) . . . . ?
Co1 N6 C37 C36 177.9(3) . . . . ?
Co1 N2 C6 C5 1.2(4) . . . . ?
Co1 N2 C6 C7 -178.4(3) . . . . ?
Co1 N2 C10 C11 1.7(4) . . . . ?
Co1 N2 C10 C9 -180.0(2) . . . . ?
Co1 N1 C5 C6 -3.4(4) . . . . ?
Co1 N1 C5 C4 179.5(3) . . . . ?
Co1 N1 C1 C2 178.8(3) . . . . ?
Co1 N3 C11 C10 -2.7(4) . . . . ?
Co1 N3 C11 C12 179.6(3) . . . . ?
Co1 N3 C15 C14 178.9(3) . . . . ?
N5 C28 C27 N4 -1.9(4) . . . . ?
N5 C28 C27 C26 179.8(3) . . . . ?
N5 C28 C29 C30 -0.8(5) . . . . ?
N5 C32 C31 C30 -0.5(5) . . . . ?
N5 C32 C33 N6 -4.6(4) . . . . ?
N5 C32 C33 C34 174.2(3) . . . . ?
N4 C27 C26 C25 -2.7(5) . . . . ?
N4 C23 C24 C25 -1.4(5) . . . . ?
N6 C33 C34 C35 -1.0(6) . . . . ?
N2 C6 C5 N1 1.6(4) . . . . ?
N2 C6 C5 C4 178.6(3) . . . . ?
N2 C6 C7 C8 -2.4(5) . . . . ?
N2 C10 C9 C8 -0.8(5) . . . . ?
N1 C5 C4 C3 1.4(5) . . . . ?
N1 C1 C2 C3 1.7(6) . . . . ?
N3 C11 C10 N2 0.8(4) . . . . ?
N3 C11 C10 C9 -177.5(3) . . . . ?
N3 C11 C12 C13 1.9(5) . . . . ?
N3 C15 C14 C13 1.0(6) . . . . ?
O1 C19 C18 C17 176.1(4) . . . . ?
C28 N5 C32 C31 3.0(5) . . . . ?
C28 N5 C32 C33 -180.0(3) . . . . ?
C28 C27 C26 C25 175.5(3) . . . . ?
C6 N2 C10 C11 -178.0(3) . . . . ?
C6 N2 C10 C9 0.4(5) . . . . ?
C6 C5 C4 C3 -175.5(3) . . . . ?
C11 N3 C15 C14 -1.2(5) . . . . ?
C11 C10 C9 C8 177.4(3) . . . . ?
C11 C12 C13 C14 -2.0(5) . . . . ?
C32 N5 C28 C27 178.2(3) . . . . ?
C32 N5 C28 C29 -2.4(5) . . . . ?
C32 C33 C34 C35 -179.8(3) . . . . ?
C27 N4 C23 C24 -0.7(5) . . . . ?
C27 C28 C29 C30 178.6(3) . . . . ?
C27 C26 C25 C24 0.5(5) . . . . ?
C10 N2 C6 C5 -179.2(3) . . . . ?
C10 N2 C6 C7 1.2(5) . . . . ?
C10 C11 C12 C13 -175.5(3) . . . . ?
C38 C30 C29 C28 -173.3(3) . . . . ?
C38 C30 C31 C32 173.7(3) . . . . ?
C8 C16 C21 C20 173.8(3) . . . . ?
C8 C16 C17 C18 -172.7(4) . . . . ?
C26 C25 C24 C23 1.5(5) . . . . ?
C12 C11 C10 N2 178.4(3) . . . . ?
C12 C11 C10 C9 0.1(5) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C5 N1 C1 C2 -0.3(5) . . . . ?
C5 C6 C7 C8 178.0(3) . . . . ?
C30 C38 C39 C40 178.6(3) . . . . ?
C30 C38 C43 C42 179.9(3) . . . . ?
C23 N4 C27 C28 -175.5(3) . . . . ?
C23 N4 C27 C26 2.8(5) . . . . ?
C39 C38 C30 C29 37.1(5) . . . . ?
C39 C38 C30 C31 -139.1(4) . . . . ?
C39 C38 C43 C42 -1.5(5) . . . . ?
C39 C40 C41 O2 -178.2(3) . . . . ?
C39 C40 C41 C42 -0.1(5) . . . . ?
C29 C28 C27 N4 178.7(3) . . . . ?
C29 C28 C27 C26 0.4(5) . . . . ?
C29 C30 C31 C32 -2.6(5) . . . . ?
C31 C32 C33 N6 172.2(3) . . . . ?
C31 C32 C33 C34 -8.9(6) . . . . ?
C31 C30 C29 C28 3.2(5) . . . . ?
C41 C40 C39 C38 0.9(5) . . . . ?
C41 C42 C43 C38 2.3(5) . . . . ?
C1 N1 C5 C6 175.7(3) . . . . ?
C1 N1 C5 C4 -1.3(5) . . . . ?
C33 N6 C37 C36 -1.8(6) . . . . ?
C33 C32 C31 C30 -177.1(3) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C43 C38 C30 C29 -144.2(4) . . . . ?
C43 C38 C30 C31 39.5(5) . . . . ?
C43 C38 C39 C40 -0.1(5) . . . . ?
C43 C42 C41 O2 176.5(3) . . . . ?
C43 C42 C41 C40 -1.5(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C9 C8 C7 C6 2.0(5) . . . . ?
C9 C8 C16 C21 25.7(5) . . . . ?
C9 C8 C16 C17 -157.8(4) . . . . ?
C15 N3 C11 C10 177.3(3) . . . . ?
C15 N3 C11 C12 -0.3(5) . . . . ?
C7 C6 C5 N1 -178.8(3) . . . . ?
C7 C6 C5 C4 -1.8(5) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C7 C8 C16 C21 -151.2(4) . . . . ?
C7 C8 C16 C17 25.3(5) . . . . ?
C4 C3 C2 C1 -1.6(5) . . . . ?
C16 C8 C9 C10 -177.5(3) . . . . ?
C16 C8 C7 C6 179.1(3) . . . . ?
C16 C21 C20 C19 -1.3(6) . . . . ?
C16 C17 C18 C19 -1.1(7) . . . . ?
C21 C16 C17 C18 4.0(6) . . . . ?
C21 C20 C19 O1 -174.9(4) . . . . ?
C21 C20 C19 C18 4.3(6) . . . . ?
C20 C19 C18 C17 -3.1(6) . . . . ?
C37 N6 C33 C32 -179.1(3) . . . . ?
C37 N6 C33 C34 2.0(5) . . . . ?
C37 C36 C35 C34 0.6(6) . . . . ?
C35 C36 C37 N6 0.5(6) . . . . ?
C44 O2 C41 C40 177.7(3) . . . . ?
C44 O2 C41 C42 -0.4(5) . . . . ?
C17 C16 C21 C20 -2.8(6) . . . . ?
C22 O1 C19 C20 11.9(6) . . . . ?
C22 O1 C19 C18 -167.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.677
_oxdiff_exptl_absorpt_empirical_full_min 0.510
####################################################################### 
# 
# 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_220719_phometerpycoclo4_300k_110k_1_300_00
_database_code_depnum_ccdc_archive 'CCDC 2289955'
loop_
_audit_author_name
_audit_author_address
'Hikaru Zenno'
;Kumamoto University
Japan
;
_audit_update_record             
;
2023-10-21 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H34 Co N6 O2, 2(Cl O4)'
_chemical_formula_sum            'C44 H34 Cl2 Co N6 O10'
_chemical_formula_weight         936.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co Cl'
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      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                   17.9555(15)
_cell_length_b                   15.5934(11)
_cell_length_c                   16.1013(13)
_cell_angle_alpha                90
_cell_angle_beta                 110.289(9)
_cell_angle_gamma                90
_cell_volume                     4228.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3249
_cell_measurement_temperature    300
_cell_measurement_theta_max      30.5330
_cell_measurement_theta_min      2.5560
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26132
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.419
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -17.00   0.50   10.00    --   -8.15 -19.00 -60.00  130
  2  ω    -47.00 -13.00   0.50   10.00    --   -8.15 -57.00  90.00   68
  3  ω    -29.00  -1.00   0.50   10.00    --   -8.15  77.00  60.00   56
  4  ω     -3.00  52.00   0.50   10.00    --    8.47  57.00  90.00  110
  5  ω    -13.00  19.00   0.50   10.00    --    8.47 -77.00-150.00   64
  6  ω     21.00  50.00   0.50   10.00    --    8.47  57.00 -30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0326920000
_diffrn_orient_matrix_UB_12      -0.0288130000
_diffrn_orient_matrix_UB_13      0.0125152000
_diffrn_orient_matrix_UB_21      -0.0263231000
_diffrn_orient_matrix_UB_22      -0.0349537000
_diffrn_orient_matrix_UB_23      -0.0153656000
_diffrn_orient_matrix_UB_31      0.0030651000
_diffrn_orient_matrix_UB_32      0.0042833000
_diffrn_orient_matrix_UB_33      -0.0425820000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4281
_reflns_number_total             8628
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0849
_refine_ls_restrained_S_all      1.016
_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)+(0.1296P)²+0.5128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2540
_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.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C26(H26), C40(H40), C9(H9), C25(H25), C23(H23), C39(H39), C31(H31),
 C7(H7), C12(H12), C42(H42), C24(H24), C43(H43), C15(H15), C1(H1), C4(H4),
 C3(H3), C21(H21), C2(H2), C13(H13), C37(H37), C34(H34), C14(H14), C20(H20),
 C36(H36), C17(H17), C18(H18), C35(H35)
2.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C22(H22A,H22B,H22C)
;
_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 0.26261(4) 0.36326(5) 0.73321(5) 0.0489(3) Uani 1 1 d . . . . .
Cl1 Cl 0.50505(10) 0.58824(13) 0.70794(13) 0.0798(5) Uani 1 1 d . . . . .
O2 O -0.3458(2) 0.3918(3) 0.6212(3) 0.0721(12) Uani 1 1 d . . . . .
N5 N 0.1399(3) 0.3686(3) 0.6872(3) 0.0497(11) Uani 1 1 d . . . . .
N2 N 0.3838(3) 0.3616(3) 0.7939(3) 0.0480(11) Uani 1 1 d . . . . .
N4 N 0.2254(3) 0.2308(3) 0.7292(3) 0.0470(11) Uani 1 1 d . . . . .
N3 N 0.3081(3) 0.3419(3) 0.6281(3) 0.0524(12) Uani 1 1 d . . . . .
N6 N 0.2355(3) 0.4951(3) 0.6961(3) 0.0621(13) Uani 1 1 d . . . . .
N1 N 0.2797(3) 0.3839(3) 0.8711(3) 0.0572(12) Uani 1 1 d . . . . .
C27 C 0.1474(3) 0.2184(3) 0.7126(3) 0.0452(13) Uani 1 1 d . . . . .
O5 O 0.4455(3) 0.5329(4) 0.6547(3) 0.0991(17) Uani 1 1 d . . . . .
C28 C 0.0985(3) 0.2969(4) 0.6905(3) 0.0478(13) Uani 1 1 d . . . . .
C11 C 0.3873(3) 0.3361(3) 0.6515(4) 0.0493(13) Uani 1 1 d . . . . .
C32 C 0.1034(3) 0.4437(4) 0.6661(4) 0.0538(14) Uani 1 1 d . . . . .
C29 C 0.0171(3) 0.3015(4) 0.6732(4) 0.0528(14) Uani 1 1 d . . . . .
H29 H -0.0113 0.2521 0.6749 0.063 Uiso 1 1 calc R U . . .
C6 C 0.4158(3) 0.3766(4) 0.8809(4) 0.0526(14) Uani 1 1 d . . . . .
C26 C 0.1170(4) 0.1381(4) 0.7144(4) 0.0594(15) Uani 1 1 d . . . . .
H26 H 0.0630 0.1312 0.7038 0.071 Uiso 1 1 calc R U . . .
C38 C -0.1083(3) 0.3856(4) 0.6419(4) 0.0513(14) Uani 1 1 d . . . . .
C30 C -0.0217(3) 0.3798(4) 0.6533(4) 0.0488(14) Uani 1 1 d . . . . .
C10 C 0.4312(3) 0.3482(3) 0.7464(4) 0.0488(13) Uani 1 1 d . . . . .
C40 C -0.2170(4) 0.3389(4) 0.6853(4) 0.0613(16) Uani 1 1 d . . . . .
H40 H -0.2352 0.3066 0.7229 0.074 Uiso 1 1 calc R U . . .
C5 C 0.3565(4) 0.3897(4) 0.9245(4) 0.0539(14) Uani 1 1 d . . . . .
C41 C -0.2692(3) 0.3916(4) 0.6220(4) 0.0555(15) Uani 1 1 d . . . . .
C9 C 0.5139(4) 0.3468(4) 0.7870(4) 0.0576(15) Uani 1 1 d . . . . .
H9 H 0.5456 0.3356 0.7532 0.069 Uiso 1 1 calc R U . . .
C25 C 0.1664(4) 0.0677(4) 0.7318(4) 0.0647(17) Uani 1 1 d . . . . .
H25 H 0.1465 0.0129 0.7340 0.078 Uiso 1 1 calc R U . . .
C33 C 0.1580(4) 0.5161(4) 0.6659(4) 0.0573(15) Uani 1 1 d . . . . .
C8 C 0.5495(3) 0.3619(4) 0.8775(4) 0.0579(15) Uani 1 1 d . . . . .
C23 C 0.2731(4) 0.1616(4) 0.7449(4) 0.0544(15) Uani 1 1 d . . . . .
H23 H 0.3270 0.1694 0.7555 0.065 Uiso 1 1 calc R U . . .
C39 C -0.1385(4) 0.3343(4) 0.6927(4) 0.0602(15) Uani 1 1 d . . . . .
H39 H -0.1051 0.2958 0.7326 0.072 Uiso 1 1 calc R U . . .
C31 C 0.0233(3) 0.4517(4) 0.6492(4) 0.0561(15) Uani 1 1 d . . . . .
H31 H -0.0010 0.5050 0.6352 0.067 Uiso 1 1 calc R U . . .
O1 O 0.8799(3) 0.3890(5) 1.0578(4) 0.131(2) Uani 1 1 d . . . . .
C7 C 0.4983(4) 0.3776(4) 0.9239(4) 0.0615(16) Uani 1 1 d . . . . .
H7 H 0.5192 0.3889 0.9843 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4223(4) 0.3223(4) 0.5884(4) 0.0667(17) Uani 1 1 d . . . . .
H12 H 0.4772 0.3173 0.6059 0.080 Uiso 1 1 calc R U . . .
C42 C -0.2407(4) 0.4417(4) 0.5697(4) 0.0646(17) Uani 1 1 d . . . . .
H42 H -0.2750 0.4773 0.5272 0.078 Uiso 1 1 calc R U . . .
C24 C 0.2451(4) 0.0800(4) 0.7458(4) 0.0564(15) Uani 1 1 d . . . . .
H24 H 0.2795 0.0334 0.7559 0.068 Uiso 1 1 calc R U . . .
C43 C -0.1603(4) 0.4393(4) 0.5800(4) 0.0666(17) Uani 1 1 d . . . . .
H43 H -0.1414 0.4741 0.5448 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6363(4) 0.3630(4) 0.9212(4) 0.0673(17) Uani 1 1 d . . . . .
C15 C 0.2636(4) 0.3345(4) 0.5413(4) 0.0657(17) Uani 1 1 d . . . . .
H15 H 0.2086 0.3377 0.5243 0.079 Uiso 1 1 calc R U . . .
O3 O 0.5760(3) 0.5387(5) 0.7475(5) 0.129(2) Uani 1 1 d . . . . .
C1 C 0.2233(4) 0.3907(4) 0.9079(5) 0.0717(18) Uani 1 1 d . . . . .
H1 H 0.1703 0.3863 0.8717 0.086 Uiso 1 1 calc R U . . .
C4 C 0.3770(4) 0.4049(4) 1.0154(4) 0.0661(17) Uani 1 1 d . . . . .
H4 H 0.4299 0.4107 1.0515 0.079 Uiso 1 1 calc R U . . .
C3 C 0.3171(5) 0.4111(4) 1.0504(4) 0.0731(19) Uani 1 1 d . . . . .
H3 H 0.3296 0.4203 1.1108 0.088 Uiso 1 1 calc R U . . .
O6 O 0.4823(4) 0.6251(6) 0.7730(5) 0.146(3) Uani 1 1 d . . . . .
C21 C 0.6869(4) 0.3811(4) 0.8756(5) 0.0708(18) Uani 1 1 d . . . . .
H21 H 0.6659 0.3886 0.8146 0.085 Uiso 1 1 calc R U . . .
O4 O 0.5231(4) 0.6512(4) 0.6532(5) 0.125(2) Uani 1 1 d . . . . .
C2 C 0.2411(5) 0.4038(5) 0.9976(5) 0.078(2) Uani 1 1 d . . . . .
H2 H 0.2007 0.4076 1.0211 0.094 Uiso 1 1 calc R U . . .
O8 O 0.0931(4) 0.2088(6) 0.5086(4) 0.143(3) Uani 1 1 d . . . . .
C13 C 0.3774(5) 0.3160(5) 0.5017(5) 0.076(2) Uani 1 1 d . . . . .
H13 H 0.4008 0.3075 0.4590 0.091 Uiso 1 1 calc R U . . .
C37 C 0.2887(4) 0.5562(5) 0.6977(5) 0.080(2) Uani 1 1 d . . . . .
H37 H 0.3423 0.5420 0.7196 0.096 Uiso 1 1 calc R U . . .
C34 C 0.1338(4) 0.5974(5) 0.6354(5) 0.078(2) Uani 1 1 d . . . . .
H34 H 0.0800 0.6106 0.6135 0.093 Uiso 1 1 calc R U . . .
C19 C 0.8004(4) 0.3793(5) 1.0072(7) 0.093(3) Uani 1 1 d . . . . .
C14 C 0.2968(5) 0.3225(5) 0.4784(4) 0.079(2) Uani 1 1 d . . . . .
H14 H 0.2647 0.3186 0.4191 0.095 Uiso 1 1 calc R U . . .
C20 C 0.7682(4) 0.3884(5) 0.9187(6) 0.079(2) Uani 1 1 d . . . . .
H20 H 0.8008 0.3997 0.8861 0.095 Uiso 1 1 calc R U . . .
C36 C 0.2682(5) 0.6377(5) 0.6691(6) 0.090(2) Uani 1 1 d . . . . .
H36 H 0.3069 0.6781 0.6711 0.109 Uiso 1 1 calc R U . . .
C44 C -0.4014(4) 0.4468(6) 0.5586(5) 0.094(2) Uani 1 1 d . . . . .
H44A H -0.4080 0.4284 0.4996 0.141 Uiso 1 1 calc R U . . .
H44B H -0.3820 0.5046 0.5670 0.141 Uiso 1 1 calc R U . . .
H44C H -0.4516 0.4442 0.5674 0.141 Uiso 1 1 calc R U . . .
C17 C 0.6717(4) 0.3504(5) 1.0127(5) 0.095(3) Uani 1 1 d . . . . .
H17 H 0.6397 0.3363 1.0453 0.114 Uiso 1 1 calc R U . . .
C18 C 0.7519(5) 0.3582(7) 1.0560(7) 0.119(4) Uani 1 1 d . . . . .
H18 H 0.7737 0.3497 1.1168 0.143 Uiso 1 1 calc R U . . .
C35 C 0.1887(5) 0.6593(5) 0.6369(6) 0.095(3) Uani 1 1 d . . . . .
H35 H 0.1727 0.7145 0.6166 0.115 Uiso 1 1 calc R U . . .
O10 O 0.0558(5) 0.3473(6) 0.4703(6) 0.193(4) Uani 1 1 d . . . . .
Cl2 Cl 0.04974(14) 0.2567(2) 0.43292(16) 0.1198(9) Uani 1 1 d . . . . .
C22 C 0.9299(5) 0.4258(8) 1.0138(8) 0.151(5) Uani 1 1 d . . . . .
H22A H 0.9381 0.3846 0.9735 0.227 Uiso 1 1 calc R U . . .
H22B H 0.9801 0.4415 1.0570 0.227 Uiso 1 1 calc R U . . .
H22C H 0.9047 0.4759 0.9815 0.227 Uiso 1 1 calc R U . . .
O9 O -0.0279(6) 0.2366(7) 0.4026(10) 0.269(7) Uani 1 1 d . . . . .
O7 O 0.0873(9) 0.2647(9) 0.3792(5) 0.273(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 2.068(5) . ?
Co1 N2 2.053(5) . ?
Co1 N4 2.164(5) . ?
Co1 N3 2.145(5) . ?
Co1 N6 2.148(5) . ?
Co1 N1 2.157(4) . ?
Cl1 O5 1.410(5) . ?
Cl1 O3 1.435(6) . ?
Cl1 O6 1.375(7) . ?
Cl1 O4 1.431(6) . ?
O2 C41 1.370(7) . ?
O2 C44 1.431(8) . ?
N5 C28 1.353(7) . ?
N5 C32 1.329(7) . ?
N2 C6 1.337(7) . ?
N2 C10 1.343(7) . ?
N4 C27 1.346(7) . ?
N4 C23 1.347(7) . ?
N3 C11 1.342(7) . ?
N3 C15 1.353(7) . ?
N6 C33 1.346(7) . ?
N6 C37 1.343(8) . ?
N1 C5 1.353(7) . ?
N1 C1 1.342(7) . ?
C27 C28 1.475(7) . ?
C27 C26 1.370(8) . ?
C28 C29 1.392(8) . ?
C11 C10 1.469(8) . ?
C11 C12 1.383(8) . ?
C32 C33 1.496(8) . ?
C32 C31 1.374(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(7) . ?
C6 C5 1.478(8) . ?
C6 C7 1.402(8) . ?
C26 H26 0.9300 . ?
C26 C25 1.379(8) . ?
C38 C30 1.504(8) . ?
C38 C39 1.382(8) . ?
C38 C43 1.386(8) . ?
C30 C31 1.396(8) . ?
C10 C9 1.401(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(8) . ?
C40 C39 1.374(8) . ?
C5 C4 1.401(8) . ?
C41 C42 1.373(8) . ?
C9 H9 0.9300 . ?
C9 C8 1.393(9) . ?
C25 H25 0.9300 . ?
C25 C24 1.367(8) . ?
C33 C34 1.375(9) . ?
C8 C7 1.391(9) . ?
C8 C16 1.470(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(8) . ?
C39 H39 0.9300 . ?
C31 H31 0.9300 . ?
O1 C19 1.384(9) . ?
O1 C22 1.441(11) . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.353(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.394(8) . ?
C24 H24 0.9300 . ?
C43 H43 0.9300 . ?
C16 C21 1.380(9) . ?
C16 C17 1.402(10) . ?
C15 H15 0.9300 . ?
C15 C14 1.355(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(9) . ?
C4 H4 0.9300 . ?
C4 C3 1.379(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.339(9) . ?
C21 H21 0.9300 . ?
C21 C20 1.386(9) . ?
C2 H2 0.9300 . ?
O8 Cl2 1.410(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(10) . ?
C37 H37 0.9300 . ?
C37 C36 1.359(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(10) . ?
C19 C20 1.346(11) . ?
C19 C18 1.400(12) . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.381(11) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.369(11) . ?
C18 H18 0.9300 . ?
C35 H35 0.9300 . ?
O10 Cl2 1.524(9) . ?
Cl2 O9 1.344(10) . ?
Cl2 O7 1.274(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
N5 Co1 N4 75.39(17) . . ?
N5 Co1 N3 111.91(18) . . ?
N5 Co1 N6 75.63(18) . . ?
N5 Co1 N1 96.69(18) . . ?
N2 Co1 N5 172.98(17) . . ?
N2 Co1 N4 105.50(17) . . ?
N2 Co1 N3 75.10(17) . . ?
N2 Co1 N6 104.19(19) . . ?
N2 Co1 N1 76.30(18) . . ?
N3 Co1 N4 91.51(16) . . ?
N3 Co1 N6 92.31(18) . . ?
N3 Co1 N1 151.41(19) . . ?
N6 Co1 N4 150.04(19) . . ?
N6 Co1 N1 94.64(19) . . ?
N1 Co1 N4 96.08(17) . . ?
O5 Cl1 O3 108.0(4) . . ?
O5 Cl1 O4 109.4(4) . . ?
O6 Cl1 O5 110.9(4) . . ?
O6 Cl1 O3 109.8(5) . . ?
O6 Cl1 O4 111.9(5) . . ?
O4 Cl1 O3 106.6(4) . . ?
C41 O2 C44 117.5(5) . . ?
C28 N5 Co1 119.0(4) . . ?
C32 N5 Co1 119.8(4) . . ?
C32 N5 C28 120.6(5) . . ?
C6 N2 Co1 119.7(4) . . ?
C6 N2 C10 119.8(5) . . ?
C10 N2 Co1 120.5(4) . . ?
C27 N4 Co1 115.6(4) . . ?
C27 N4 C23 118.2(5) . . ?
C23 N4 Co1 126.1(4) . . ?
C11 N3 Co1 116.5(3) . . ?
C11 N3 C15 118.2(5) . . ?
C15 N3 Co1 125.3(4) . . ?
C33 N6 Co1 116.1(4) . . ?
C37 N6 Co1 125.7(4) . . ?
C37 N6 C33 118.2(5) . . ?
C5 N1 Co1 114.4(3) . . ?
C1 N1 Co1 127.3(5) . . ?
C1 N1 C5 118.3(5) . . ?
N4 C27 C28 114.8(5) . . ?
N4 C27 C26 121.5(5) . . ?
C26 C27 C28 123.7(5) . . ?
N5 C28 C27 113.9(5) . . ?
N5 C28 C29 120.2(5) . . ?
C29 C28 C27 125.9(5) . . ?
N3 C11 C10 114.7(5) . . ?
N3 C11 C12 120.8(5) . . ?
C12 C11 C10 124.5(6) . . ?
N5 C32 C33 113.6(5) . . ?
N5 C32 C31 121.4(5) . . ?
C31 C32 C33 125.0(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
N2 C6 C5 113.8(5) . . ?
N2 C6 C7 121.0(5) . . ?
C7 C6 C5 125.2(5) . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C39 C38 C30 119.6(5) . . ?
C39 C38 C43 118.1(5) . . ?
C43 C38 C30 122.3(5) . . ?
C29 C30 C38 119.8(5) . . ?
C29 C30 C31 117.7(5) . . ?
C31 C30 C38 122.4(5) . . ?
N2 C10 C11 113.3(5) . . ?
N2 C10 C9 121.0(5) . . ?
C9 C10 C11 125.7(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(6) . . ?
N1 C5 C6 115.6(5) . . ?
N1 C5 C4 121.0(5) . . ?
C4 C5 C6 123.3(6) . . ?
O2 C41 C40 115.4(5) . . ?
O2 C41 C42 125.5(5) . . ?
C42 C41 C40 119.0(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.9(5) . . ?
C8 C9 H9 119.6 . . ?
C26 C25 H25 120.7 . . ?
C24 C25 C26 118.5(6) . . ?
C24 C25 H25 120.7 . . ?
N6 C33 C32 114.3(5) . . ?
N6 C33 C34 120.8(6) . . ?
C34 C33 C32 124.8(6) . . ?
C9 C8 C16 121.8(6) . . ?
C7 C8 C9 116.2(6) . . ?
C7 C8 C16 121.9(6) . . ?
N4 C23 H23 118.8 . . ?
N4 C23 C24 122.3(6) . . ?
C24 C23 H23 118.8 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(5) . . ?
C40 C39 H39 119.4 . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C19 O1 C22 116.4(7) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(6) . . ?
C8 C7 H7 119.5 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C25 C24 C23 119.4(6) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C38 C43 C42 120.9(6) . . ?
C38 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C21 C16 C8 122.1(6) . . ?
C21 C16 C17 116.4(6) . . ?
C17 C16 C8 121.4(6) . . ?
N3 C15 H15 119.0 . . ?
N3 C15 C14 121.9(6) . . ?
C14 C15 H15 119.0 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(7) . . ?
C2 C1 H1 118.8 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.7(6) . . ?
C3 C4 H4 120.6 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.1(6) . . ?
C2 C3 H3 119.9 . . ?
C16 C21 H21 119.2 . . ?
C16 C21 C20 121.6(7) . . ?
C20 C21 H21 119.2 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.2(6) . . ?
C14 C13 H13 120.9 . . ?
N6 C37 H37 118.3 . . ?
N6 C37 C36 123.4(7) . . ?
C36 C37 H37 118.3 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(7) . . ?
C35 C34 H34 119.8 . . ?
O1 C19 C18 114.3(8) . . ?
C20 C19 O1 126.1(8) . . ?
C20 C19 C18 119.7(7) . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.9(7) . . ?
C19 C20 H20 119.6 . . ?
C37 C36 H36 120.7 . . ?
C37 C36 C35 118.6(7) . . ?
C35 C36 H36 120.7 . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.4(8) . . ?
C18 C17 H17 118.8 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.0(8) . . ?
C17 C18 H18 120.5 . . ?
C34 C35 C36 118.5(7) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
O8 Cl2 O10 102.0(5) . . ?
O9 Cl2 O8 112.4(7) . . ?
O9 Cl2 O10 106.4(6) . . ?
O7 Cl2 O8 112.0(7) . . ?
O7 Cl2 O10 101.3(9) . . ?
O7 Cl2 O9 120.1(9) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 N5 C28 C27 -10.6(6) . . . . ?
Co1 N5 C28 C29 170.0(4) . . . . ?
Co1 N5 C32 C33 8.8(6) . . . . ?
Co1 N5 C32 C31 -169.2(4) . . . . ?
Co1 N2 C6 C5 2.4(6) . . . . ?
Co1 N2 C6 C7 -178.7(4) . . . . ?
Co1 N2 C10 C11 0.1(6) . . . . ?
Co1 N2 C10 C9 -179.9(4) . . . . ?
Co1 N4 C27 C28 6.2(5) . . . . ?
Co1 N4 C27 C26 -175.4(4) . . . . ?
Co1 N4 C23 C24 176.2(4) . . . . ?
Co1 N3 C11 C10 -2.0(6) . . . . ?
Co1 N3 C11 C12 180.0(5) . . . . ?
Co1 N3 C15 C14 178.9(5) . . . . ?
Co1 N6 C33 C32 1.8(7) . . . . ?
Co1 N6 C33 C34 -176.0(5) . . . . ?
Co1 N6 C37 C36 176.3(6) . . . . ?
Co1 N1 C5 C6 -3.0(6) . . . . ?
Co1 N1 C5 C4 178.7(4) . . . . ?
Co1 N1 C1 C2 179.9(5) . . . . ?
O2 C41 C42 C43 176.4(6) . . . . ?
N5 C28 C29 C30 -0.7(8) . . . . ?
N5 C32 C33 N6 -6.7(7) . . . . ?
N5 C32 C33 C34 171.0(6) . . . . ?
N5 C32 C31 C30 -0.6(8) . . . . ?
N2 C6 C5 N1 0.5(7) . . . . ?
N2 C6 C5 C4 178.8(5) . . . . ?
N2 C6 C7 C8 -0.8(9) . . . . ?
N2 C10 C9 C8 -2.1(8) . . . . ?
N4 C27 C28 N5 2.4(6) . . . . ?
N4 C27 C28 C29 -178.2(5) . . . . ?
N4 C27 C26 C25 -1.2(9) . . . . ?
N4 C23 C24 C25 -1.1(9) . . . . ?
N3 C11 C10 N2 1.3(7) . . . . ?
N3 C11 C10 C9 -178.8(5) . . . . ?
N3 C11 C12 C13 1.2(10) . . . . ?
N3 C15 C14 C13 1.1(11) . . . . ?
N6 C33 C34 C35 -1.4(11) . . . . ?
N6 C37 C36 C35 0.3(13) . . . . ?
N1 C5 C4 C3 2.1(9) . . . . ?
N1 C1 C2 C3 0.7(11) . . . . ?
C27 N4 C23 C24 -1.0(8) . . . . ?
C27 C28 C29 C30 179.9(5) . . . . ?
C27 C26 C25 C24 -0.9(9) . . . . ?
C28 N5 C32 C33 179.7(5) . . . . ?
C28 N5 C32 C31 1.6(8) . . . . ?
C28 C27 C26 C25 177.1(5) . . . . ?
C28 C29 C30 C38 -175.0(5) . . . . ?
C28 C29 C30 C31 1.6(8) . . . . ?
C11 N3 C15 C14 -0.8(9) . . . . ?
C11 C10 C9 C8 177.9(5) . . . . ?
C11 C12 C13 C14 -0.9(11) . . . . ?
C32 N5 C28 C27 178.5(5) . . . . ?
C32 N5 C28 C29 -1.0(8) . . . . ?
C32 C33 C34 C35 -179.0(7) . . . . ?
C29 C30 C31 C32 -1.0(8) . . . . ?
C6 N2 C10 C11 -177.7(5) . . . . ?
C6 N2 C10 C9 2.3(8) . . . . ?
C6 C5 C4 C3 -176.1(6) . . . . ?
C26 C27 C28 N5 -176.0(5) . . . . ?
C26 C27 C28 C29 3.5(9) . . . . ?
C26 C25 C24 C23 2.0(9) . . . . ?
C38 C30 C31 C32 175.5(5) . . . . ?
C30 C38 C39 C40 178.8(6) . . . . ?
C30 C38 C43 C42 178.4(6) . . . . ?
C10 N2 C6 C5 -179.8(5) . . . . ?
C10 N2 C6 C7 -0.9(8) . . . . ?
C10 C11 C12 C13 -176.6(6) . . . . ?
C10 C9 C8 C7 0.4(8) . . . . ?
C10 C9 C8 C16 -178.3(5) . . . . ?
C40 C41 C42 C43 0.2(10) . . . . ?
C5 N1 C1 C2 0.5(10) . . . . ?
C5 C6 C7 C8 177.9(6) . . . . ?
C5 C4 C3 C2 -0.9(10) . . . . ?
C41 C40 C39 C38 4.3(10) . . . . ?
C41 C42 C43 C38 1.0(10) . . . . ?
C9 C8 C7 C6 1.0(9) . . . . ?
C9 C8 C16 C21 24.6(9) . . . . ?
C9 C8 C16 C17 -159.2(7) . . . . ?
C33 N6 C37 C36 -1.2(11) . . . . ?
C33 C32 C31 C30 -178.5(5) . . . . ?
C33 C34 C35 C36 0.4(13) . . . . ?
C8 C16 C21 C20 175.0(6) . . . . ?
C8 C16 C17 C18 -174.4(8) . . . . ?
C23 N4 C27 C28 -176.3(4) . . . . ?
C23 N4 C27 C26 2.1(8) . . . . ?
C39 C38 C30 C29 34.3(8) . . . . ?
C39 C38 C30 C31 -142.2(6) . . . . ?
C39 C38 C43 C42 0.4(9) . . . . ?
C39 C40 C41 O2 -179.4(6) . . . . ?
C39 C40 C41 C42 -2.8(9) . . . . ?
C31 C32 C33 N6 171.3(5) . . . . ?
C31 C32 C33 C34 -11.0(10) . . . . ?
O1 C19 C20 C21 -176.8(7) . . . . ?
O1 C19 C18 C17 177.5(8) . . . . ?
C7 C6 C5 N1 -178.3(6) . . . . ?
C7 C6 C5 C4 0.0(9) . . . . ?
C7 C8 C16 C21 -154.0(6) . . . . ?
C7 C8 C16 C17 22.2(10) . . . . ?
C12 C11 C10 N2 179.2(6) . . . . ?
C12 C11 C10 C9 -0.8(9) . . . . ?
C12 C13 C14 C15 -0.3(11) . . . . ?
C43 C38 C30 C29 -143.7(6) . . . . ?
C43 C38 C30 C31 39.8(8) . . . . ?
C43 C38 C39 C40 -3.1(9) . . . . ?
C16 C8 C7 C6 179.7(6) . . . . ?
C16 C21 C20 C19 -1.0(11) . . . . ?
C16 C17 C18 C19 -0.1(15) . . . . ?
C15 N3 C11 C10 177.7(5) . . . . ?
C15 N3 C11 C12 -0.4(8) . . . . ?
C1 N1 C5 C6 176.5(5) . . . . ?
C1 N1 C5 C4 -1.9(9) . . . . ?
C4 C3 C2 C1 -0.4(11) . . . . ?
C21 C16 C17 C18 2.0(12) . . . . ?
C37 N6 C33 C32 179.6(6) . . . . ?
C37 N6 C33 C34 1.8(9) . . . . ?
C37 C36 C35 C34 0.1(13) . . . . ?
C20 C19 C18 C17 -2.4(14) . . . . ?
C44 O2 C41 C40 178.4(6) . . . . ?
C44 O2 C41 C42 2.0(10) . . . . ?
C17 C16 C21 C20 -1.4(10) . . . . ?
C18 C19 C20 C21 3.0(13) . . . . ?
C22 O1 C19 C20 10.9(14) . . . . ?
C22 O1 C19 C18 -168.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.261
_oxdiff_exptl_absorpt_empirical_full_min 0.578
